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	diff --git a/examples/USER/fep/CC-CO/README b/examples/USER/fep/CC-CO/README
	new file mode 100644
	index 000000000..9291f4019
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/README
	@@ -0,0 +1,87 @@
	+Ethane to Methanol in Water
	+===========================
	+
	+Example calculation of the difference in free energy of hydration upon
	+transforming ethane into methanol with LAMMPS using compute fep and
	+fix adapt/fep.
	+
	+Ethane and methanol are represented by the OPLS-AA force field (1
	+molecule). Water is represented by the 3-site SPC/E model (360
	+molecules).
	+
	+The strategy used to perform the alchemical transformation is the
	+following:
	+
	+* The dual topology approach is used, therefore all the atoms of
	+ ethane and methanol are present throughout the simulation, only some
	+ of them are dummy sites at the endpoints of the
	+ transformation. Masses and intramolecular terms (bond lengths,
	+ angles, dihedrals) are not changed.
	+
	+* Interactions of sites that are being created (from dummy sites) or
	+ deleted (to become dummy sites) are treated using soft-core verions
	+ of the Lennard-Jones and Coulomb potentials (*pair
	+ lj/cut/coul/long/soft*) in order to avoid singularities. The
	+ exponent of the coupling parameter lambda in the soft-core pair
	+ potentials was in this example n = 1.
	+
	+* Eletrostatic charges that are modified are varied linearly from the
	+ initial to the final values. This keeps the overall charge of the
	+ molecule constant, which is good for the long range electrostatics
	+ (the coupling parameter lambda has no effect on the kspace terms).
	+
	+The following directories contain input files and results for
	+calculations using free-energy perturbation (FEP), thermodynamic
	+integration (TI/FDTI) and Bennet's acceptance ratio methods:
	+
	+* `mols` -- Molcule description files and force field database used to
	+ create the initial configurations for the simulations `data.0.lmp`
	+ and `data.1.lmp`
	+
	+* `fep01` -- Calculation using FEP, multi-stage transformation of an
	+ ethane molecule into methanol. Results in `fep01.lmp`
	+
	+* `fep10` -- Calculation using FEP, multi-stage transformation of a
	+ methanol molecule into ethane. Results in `fep10.lmp`
	+
	+* `fdti01` -- Calculation using FDTI, transformation of an
	+ ethane molecule into methanol. Results in `fdti01.lmp`
	+
	+* `fdti10` -- Calculation using FDTI, transformation of a
	+ methanol molecule into ethane. Results in `fdti10.lmp`
	+
	+* `bar01` -- Calculation using BAR, 1-step transformation of an
	+ ethane molecule into methanol. Results in `bar01.lmp`
	+
	+* `bar10` -- Calculation using BAR, 1-step transformation of a
	+ methanol molecule into ethane. Results in `bar10.lmp`
	+
	+The free-energy profiles can be observed by plotting the values in the
	+third column of the results files. The Python scripts `fep.py`,
	+`nti.py`, `fdti.py`, and `bar.py` found in the `tools` directory can
	+be used to calculate the free-energy differences corresponding to the
	+above transformations:
	+
	+ fep.py 300 < fep01.lmp
	+
	+ fep.py 300 < fep10.lmp
	+
	+ nti.py 300 0.002 < fdti01.lmp
	+
	+ nti.py 300 0.002 < fdti10.lmp
	+
	+ fdti.py 300 0.002 < fdti01.lmp
	+
	+ fdti.py 300 0.002 < fdti10.lmp
	+
	+ bar.py 300 bar01.lmp bar10.lmp
	+
	+The outputs are in kcal/mol and can be compared with the experimental
	+value of -6.93 kcal/mol and with simulation value from the literature:
	+-6.7 kcal/mol [Jorgensen, Ravimohan, J Chem Phys 83 (1985) 3050], -6.8
	+kcal/mol [Goette, Grubmüller, J Comp Chem 30 (2007) 447].
	+
	+These example calculations are for tutorial purposes only. The results
	+may not be of research quality (not enough sampling, size of the step
	+in lambda or of the delta for numerical derivative not optimized, no
	+evaluation of ideal-gas contributions, etc.)
	diff --git a/examples/USER/fep/CC-CO/bar01/bar01.lmp b/examples/USER/fep/CC-CO/bar01/bar01.lmp
	new file mode 100644
	index 000000000..2c1a0e40f
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/bar01/bar01.lmp
	@@ -0,0 +1,5003 @@
	+# Time-averaged data for fix fFEP
	+# TimeStep c_cFEP[1] c_cFEP[2]
	+0 0.938693 0.207099
	+100 -0.178953 1.3501
	+200 0.76509 0.277105
	+300 0.432922 0.483752
	+400 0.044264 0.928441
	+500 2.80644 0.00902721
	+600 -0.92932 4.75329
	+700 0.110929 0.830214
	+800 2.83915 0.00854523
	+900 -0.253089 1.52887
	+1000 1.38009 0.0987711
	+1100 2.36253 0.0190079
	+1200 0.566658 0.386544
	+1300 -0.0379162 1.06567
	+1400 -0.846811 4.13893
	+1500 0.64972 0.336271
	+1600 0.995736 0.188201
	+1700 1.56154 0.0728526
	+1800 4.58512 0.000456893
	+1900 2.32941 0.0200939
	+2000 1.99246 0.0353611
	+2100 1.17751 0.13874
	+2200 -0.0291808 1.05017
	+2300 -0.693946 3.20279
	+2400 0.806576 0.258477
	+2500 -3.24915 232.784
	+2600 1.39601 0.0961684
	+2700 -0.381979 1.89786
	+2800 1.58868 0.06961
	+2900 -2.55918 73.1681
	+3000 -0.692799 3.19663
	+3100 5.78615 6.09369e-05
	+3200 2.86654 0.00816155
	+3300 3.42524 0.00319721
	+3400 4.06056 0.00110141
	+3500 0.0450932 0.927151
	+3600 -1.84818 22.2007
	+3700 -2.06751 32.0735
	+3800 1.7582 0.0523818
	+3900 -2.28379 46.1002
	+4000 2.10296 0.0293786
	+4100 0.64513 0.33887
	+4200 -2.18206 38.868
	+4300 2.90684 0.0076281
	+4400 0.505399 0.428376
	+4500 5.00797 0.000224787
	+4600 0.116372 0.822668
	+4700 2.17242 0.0261475
	+4800 2.77492 0.00951734
	+4900 -0.717853 3.33384
	+5000 2.69389 0.010903
	+5100 -1.91523 24.8437
	+5200 0.780138 0.270198
	+5300 1.12784 0.150796
	+5400 3.80233 0.00169849
	+5500 1.61224 0.0669133
	+5600 2.98848 0.00665186
	+5700 2.62739 0.0121896
	+5800 0.931556 0.209593
	+5900 0.0463865 0.925142
	+6000 -0.03466 1.05986
	+6100 3.64036 0.00222872
	+6200 0.423562 0.491407
	+6300 2.45588 0.0162529
	+6400 1.88955 0.0420236
	+6500 1.93004 0.039264
	+6600 2.63192 0.0120974
	+6700 0.855809 0.237989
	+6800 0.98827 0.190573
	+6900 2.43706 0.0167743
	+7000 0.74048 0.288783
	+7100 2.68779 0.0110151
	+7200 3.93728 0.00135442
	+7300 1.4363 0.0898839
	+7400 2.29916 0.0211397
	+7500 4.18679 0.000891236
	+7600 4.91994 0.000260558
	+7700 -0.375961 1.87881
	+7800 -1.16469 7.05441
	+7900 -1.32638 9.25226
	+8000 0.115987 0.8232
	+8100 2.72237 0.0103943
	+8200 0.333182 0.571851
	+8300 2.25113 0.0229133
	+8400 2.52619 0.0144447
	+8500 0.397695 0.513199
	+8600 1.60615 0.0675994
	+8700 -0.899704 4.52293
	+8800 -1.85303 22.3824
	+8900 0.246038 0.661859
	+9000 -1.55709 13.6242
	+9100 -2.41546 57.4947
	+9200 -1.99921 28.602
	+9300 2.02919 0.0332482
	+9400 0.629207 0.348043
	+9500 1.90987 0.0406155
	+9600 -0.356622 1.81883
	+9700 -0.147232 1.28014
	+9800 0.948678 0.203659
	+9900 -0.415326 2.00705
	+10000 3.5776 0.00247613
	+10100 2.16049 0.0266756
	+10200 2.13365 0.0279043
	+10300 0.360144 0.546564
	+10400 0.105603 0.837664
	+10500 2.75947 0.0097672
	+10600 1.08882 0.160995
	+10700 -0.224584 1.45749
	+10800 -2.57491 75.1239
	+10900 -0.902907 4.5473
	+11000 0.91682 0.214838
	+11100 0.785814 0.267637
	+11200 2.80387 0.00906625
	+11300 0.0714351 0.887076
	+11400 1.96102 0.0372762
	+11500 0.758068 0.280388
	+11600 -2.01182 29.213
	+11700 0.610184 0.359328
	+11800 1.94939 0.0380105
	+11900 -2.8396 117.113
	+12000 2.63084 0.0121193
	+12100 -0.489622 2.27343
	+12200 1.50657 0.0798891
	+12300 -5.45942 9486.44
	+12400 -0.100255 1.18313
	+12500 0.74594 0.286151
	+12600 -1.78277 19.8938
	+12700 1.65212 0.062583
	+12800 -0.223151 1.45399
	+12900 -4.55883 2094.26
	+13000 -0.305888 1.67045
	+13100 -1.17512 7.17891
	+13200 -3.09026 178.322
	+13300 0.321424 0.58324
	+13400 2.09058 0.0299946
	+13500 2.95079 0.00708597
	+13600 1.4982 0.0810193
	+13700 2.3652 0.0189229
	+13800 -0.0283163 1.04864
	+13900 0.0491872 0.920805
	+14000 0.347774 0.558024
	+14100 -0.580857 2.64939
	+14200 -1.048 5.80028
	+14300 0.131115 0.802573
	+14400 -0.557598 2.54801
	+14500 -0.783315 3.72077
	+14600 1.72762 0.0551383
	+14700 0.916897 0.21481
	+14800 0.27093 0.634793
	+14900 -1.25895 8.26272
	+15000 0.246816 0.660995
	+15100 3.90164 0.00143788
	+15200 2.46158 0.0160984
	+15300 -2.20424 40.3414
	+15400 -0.649098 2.97069
	+15500 0.434814 0.48222
	+15600 -0.247696 1.5151
	+15700 -0.352278 1.80563
	+15800 2.06079 0.0315315
	+15900 -1.48407 12.0538
	+16000 3.70512 0.0019993
	+16100 0.290536 0.614256
	+16200 -1.45795 11.5371
	+16300 -0.194246 1.38518
	+16400 1.75404 0.0527481
	+16500 -3.15768 199.672
	+16600 0.768642 0.275459
	+16700 0.955368 0.201386
	+16800 -0.400601 1.95808
	+16900 1.73681 0.0542952
	+17000 1.68116 0.059608
	+17100 0.774141 0.27293
	+17200 1.3649 0.101319
	+17300 3.39165 0.00338248
	+17400 0.792045 0.264855
	+17500 0.259871 0.646678
	+17600 0.802039 0.260452
	+17700 1.83998 0.0456669
	+17800 -0.711441 3.29817
	+17900 1.86559 0.0437471
	+18000 1.16265 0.142242
	+18100 2.40426 0.0177228
	+18200 2.53333 0.0142727
	+18300 0.807201 0.258206
	+18400 2.34237 0.0196618
	+18500 0.77459 0.272724
	+18600 -0.844963 4.12612
	+18700 -0.0782976 1.14035
	+18800 2.48098 0.0155827
	+18900 3.95065 0.00132438
	+19000 1.39279 0.0966879
	+19100 0.864308 0.23462
	+19200 1.18652 0.136659
	+19300 1.88893 0.0420671
	+19400 1.46324 0.0859122
	+19500 -0.533322 2.44634
	+19600 2.97168 0.0068419
	+19700 1.46126 0.0861975
	+19800 3.31251 0.0038627
	+19900 1.18509 0.136989
	+20000 0.0911775 0.858181
	+20100 1.05649 0.169966
	+20200 1.35728 0.102623
	+20300 -0.802145 3.84017
	+20400 -0.474829 2.21771
	+20500 -1.12731 6.62563
	+20600 2.02842 0.033291
	+20700 1.39261 0.0967173
	+20800 3.04847 0.00601503
	+20900 4.1278 0.000983925
	+21000 3.24718 0.00431001
	+21100 -0.161637 1.31145
	+21200 1.50469 0.0801419
	+21300 1.07772 0.16402
	+21400 1.81506 0.0476166
	+21500 3.32182 0.00380285
	+21600 1.76448 0.051833
	+21700 1.32595 0.10816
	+21800 -0.134999 1.25413
	+21900 -0.304858 1.66757
	+22000 -3.52161 367.652
	+22100 1.45224 0.0875123
	+22200 -0.369964 1.86
	+22300 -0.468269 2.19344
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	+22600 -0.833957 4.05065
	+22700 0.781461 0.269599
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	+24100 -3.65194 457.488
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	+24300 1.62471 0.0655277
	+24400 1.35725 0.102628
	+24500 2.53917 0.0141337
	+24600 -1.53576 13.1454
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	+24800 0.053139 0.914722
	+24900 -2.89017 127.48
	+25000 -0.0918137 1.1665
	+25100 2.94726 0.00712801
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	+25600 -1.76402 19.2779
	+25700 1.14074 0.147567
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	+25900 1.46315 0.0859253
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	+26500 1.79278 0.0494293
	+26600 2.08189 0.0304351
	+26700 1.14792 0.1458
	+26800 -0.280232 1.60009
	+26900 -1.64596 15.8146
	+27000 0.412859 0.500309
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	+27300 1.72475 0.0554048
	+27400 -0.642661 2.93879
	+27500 0.395897 0.514749
	+27600 -1.94727 26.2153
	+27700 2.04675 0.0322832
	+27800 1.64359 0.0634852
	+27900 3.35645 0.00358821
	+28000 0.609293 0.359865
	+28100 -0.114185 1.21111
	+28200 1.40045 0.0954542
	+28300 -0.918461 4.6675
	+28400 0.21821 0.693485
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	+28900 0.058332 0.906789
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	+29700 -2.6786 89.3963
	+29800 4.45939 0.000564165
	+29900 -2.02125 29.679
	+30000 1.46156 0.0861541
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	+39800 -0.605366 2.76058
	+39900 0.73283 0.292513
	+40000 -0.891901 4.46412
	+40100 2.84984 0.00839335
	+40200 4.8734 0.000281712
	+40300 3.14936 0.00507859
	+40400 1.87022 0.0434081
	+40500 1.31716 0.109767
	+40600 2.54013 0.0141111
	+40700 3.32202 0.00380159
	+40800 2.44266 0.0166172
	+40900 0.307716 0.596807
	+41000 1.94695 0.0381661
	+41100 -0.429991 2.05703
	+41200 0.0102283 0.982989
	+41300 -0.148604 1.28309
	+41400 2.46028 0.0161335
	+41500 2.16026 0.0266863
	+41600 3.28854 0.00402115
	+41700 -0.0407705 1.07078
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	+41900 -0.838711 4.08308
	+42000 1.14195 0.147268
	+42100 -1.67406 16.5777
	+42200 -0.889016 4.44257
	+42300 -0.0487098 1.08514
	+42400 1.73851 0.0541403
	+42500 0.583083 0.37604
	+42600 2.94974 0.00709837
	+42700 1.44607 0.088422
	+42800 1.05844 0.16941
	+42900 2.9422 0.00718874
	+43000 -1.48491 12.0708
	+43100 1.06273 0.168196
	+43200 1.58871 0.0696066
	+43300 1.65606 0.0621712
	+43400 1.03576 0.175982
	+43500 -0.837164 4.0725
	+43600 3.1683 0.00491976
	+43700 -3.16751 202.991
	+43800 0.904555 0.219304
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	+462700 -0.413461 2.00078
	+462800 -0.272619 1.57979
	+462900 0.0913584 0.85792
	+463000 1.41455 0.0932233
	+463100 0.149237 0.778544
	+463200 3.83155 0.00161726
	+463300 1.88654 0.0422364
	+463400 0.123412 0.813011
	+463500 -2.28992 46.5767
	+463600 0.469051 0.455307
	+463700 -1.84037 21.9118
	+463800 2.56304 0.0135789
	+463900 4.35722 0.000669633
	+464000 1.4568 0.0868454
	+464100 2.27254 0.0221051
	+464200 1.1022 0.157422
	+464300 2.91116 0.00757298
	+464400 3.19642 0.00469306
	+464500 2.02478 0.0334952
	+464600 -0.0103369 1.01749
	+464700 1.09516 0.159292
	+464800 -0.783152 3.71975
	+464900 6.84453 1.03245e-05
	+465000 0.806813 0.258375
	+465100 1.84958 0.0449379
	+465200 2.42508 0.0171148
	+465300 2.28741 0.0215604
	+465400 0.981107 0.192877
	+465500 1.01082 0.183498
	+465600 3.32845 0.00376075
	+465700 0.0311088 0.949156
	+465800 -0.338762 1.76515
	+465900 2.65207 0.0116952
	+466000 -2.5277 69.4045
	+466100 1.73351 0.0545969
	+466200 1.88082 0.0426435
	+466300 -2.58538 76.4551
	+466400 -0.372444 1.86775
	+466500 -0.745021 3.48928
	+466600 -1.62746 15.3313
	+466700 1.25928 0.120959
	+466800 -1.23018 7.87347
	+466900 2.51685 0.0146729
	+467000 2.35504 0.0192483
	+467100 -0.837992 4.07816
	+467200 -1.60918 14.8682
	+467300 0.764192 0.277523
	+467400 1.00662 0.184796
	+467500 1.97819 0.0362174
	+467600 -1.19454 7.41659
	+467700 0.902698 0.219988
	+467800 2.37649 0.018568
	+467900 0.44039 0.477731
	+468000 3.23737 0.00438153
	+468100 2.36922 0.0187957
	+468200 0.697768 0.310233
	+468300 2.13175 0.0279935
	+468400 3.48268 0.00290351
	+468500 1.25674 0.121475
	+468600 1.87868 0.0427969
	+468700 1.87505 0.0430581
	+468800 2.51454 0.0147299
	+468900 -0.258602 1.54308
	+469000 3.41465 0.00325447
	+469100 -0.294803 1.63968
	+469200 -0.666806 3.06025
	+469300 0.496587 0.434755
	+469400 5.41576 0.000113424
	+469500 -0.199412 1.39723
	+469600 1.80606 0.0483412
	+469700 3.36117 0.00355992
	+469800 0.877973 0.229303
	+469900 1.91236 0.0404458
	+470000 1.18468 0.137082
	+470100 0.49861 0.433282
	+470200 -0.629959 2.87684
	+470300 3.46723 0.00297972
	+470400 1.79468 0.0492724
	+470500 -0.358722 1.82525
	+470600 1.87651 0.0429532
	+470700 -0.361172 1.83277
	+470800 1.0681 0.166688
	+470900 -0.336502 1.75847
	+471000 1.95951 0.0373702
	+471100 3.92335 0.00138645
	+471200 -0.373157 1.86999
	+471300 -2.70399 93.2847
	+471400 -1.7971 20.378
	+471500 2.70185 0.0107583
	+471600 -1.21348 7.65593
	+471700 1.51895 0.0782471
	+471800 0.638033 0.342928
	+471900 1.90576 0.0408962
	+472000 3.22984 0.00443726
	+472100 2.33497 0.0199073
	+472200 -0.0561115 1.09869
	+472300 2.61745 0.0123945
	+472400 1.28024 0.116779
	+472500 0.532703 0.409199
	+472600 0.89079 0.224426
	+472700 1.78716 0.0498976
	+472800 1.12226 0.152214
	+472900 2.89309 0.00780603
	+473000 -0.408896 1.98552
	+473100 1.84508 0.045278
	+473200 -1.43845 11.1657
	+473300 1.60494 0.0677368
	+473400 -0.825435 3.99315
	+473500 1.15255 0.144672
	+473600 -0.296214 1.64356
	+473700 2.33247 0.019991
	+473800 0.370002 0.5376
	+473900 1.38259 0.0983574
	+474000 -2.32274 49.2128
	+474100 0.992955 0.189081
	+474200 0.885434 0.226452
	+474300 2.09568 0.0297391
	+474400 -1.73334 18.3109
	+474500 2.10629 0.0292147
	+474600 -2.55464 72.6128
	+474700 1.99767 0.0350531
	+474800 3.62153 0.00230023
	+474900 -1.01056 5.44723
	+475000 2.46995 0.0158737
	+475100 -2.98111 148.488
	+475200 1.57727 0.0709555
	+475300 -1.94154 25.9647
	+475400 0.170773 0.750921
	+475500 3.43042 0.00316951
	+475600 -1.13561 6.71847
	+475700 2.60921 0.012567
	+475800 2.38623 0.0182672
	+475900 1.62992 0.0649571
	+476000 -2.1574 37.2933
	+476100 1.4729 0.0845314
	+476200 2.18455 0.0256205
	+476300 -0.0611177 1.10796
	+476400 -0.436229 2.07867
	+476500 0.973403 0.195385
	+476600 2.67694 0.0112174
	+476700 3.75716 0.00183218
	+476800 1.90147 0.0411917
	+476900 4.26404 0.000782909
	+477000 -0.0464621 1.08105
	+477100 -1.78641 20.0158
	+477200 1.66229 0.0615241
	+477300 1.82164 0.0470935
	+477400 1.29764 0.11342
	+477500 -2.17602 38.4767
	+477600 -2.13039 35.6415
	+477700 -0.844034 4.1197
	+477800 1.97389 0.0364798
	+477900 0.751635 0.28343
	+478000 0.907784 0.218119
	+478100 0.244312 0.663778
	+478200 -2.76405 103.172
	+478300 1.67454 0.060273
	+478400 2.8829 0.0079406
	+478500 1.08297 0.162583
	+478600 0.964415 0.198353
	+478700 1.34636 0.10452
	+478800 2.09571 0.0297378
	+478900 -0.0833529 1.15006
	+479000 0.977376 0.194087
	+479100 0.966313 0.197723
	+479200 -1.46137 11.6033
	+479300 -0.757307 3.56194
	+479400 4.38796 0.000635978
	+479500 3.54087 0.00263351
	+479600 0.365055 0.54208
	+479700 0.550184 0.397375
	+479800 1.07306 0.165308
	+479900 1.39889 0.0957048
	+480000 -2.69808 92.3659
	+480100 3.56853 0.00251411
	+480200 2.86031 0.00824727
	+480300 1.77987 0.0505114
	+480400 2.24533 0.0231374
	+480500 0.948768 0.203628
	+480600 1.45258 0.0874623
	+480700 -0.45182 2.13375
	+480800 -0.869414 4.29887
	+480900 0.333164 0.571867
	+481000 0.0100186 0.983335
	+481100 1.9182 0.0400521
	+481200 0.214849 0.697406
	+481300 2.17434 0.0260632
	+481400 0.270674 0.635065
	+481500 -1.70832 17.5584
	+481600 -1.21183 7.6348
	+481700 -0.466381 2.18651
	+481800 0.605592 0.362106
	+481900 1.45648 0.0868912
	+482000 1.43022 0.0908048
	+482100 -0.550096 2.51615
	+482200 2.64876 0.0117603
	+482300 1.79071 0.0496014
	+482400 1.14015 0.147714
	+482500 0.47344 0.451967
	+482600 0.208442 0.704941
	+482700 -0.812383 3.90668
	+482800 -0.799625 3.82396
	+482900 -0.013325 1.0226
	+483000 3.49396 0.0028491
	+483100 0.845227 0.242251
	+483200 -1.8899 23.8102
	+483300 1.37748 0.0992033
	+483400 1.59278 0.0691328
	+483500 0.428898 0.487029
	+483600 1.41728 0.0927976
	+483700 1.40785 0.094276
	+483800 -0.314312 1.69423
	+483900 1.69925 0.0578258
	+484000 0.432014 0.48449
	+484100 3.51758 0.00273841
	+484200 -0.318006 1.70476
	+484300 0.892612 0.223741
	+484400 0.851044 0.239899
	+484500 0.740345 0.288849
	+484600 -0.132182 1.24822
	+484700 2.95239 0.00706698
	+484800 0.822742 0.251562
	+484900 -0.00898431 1.01518
	+485000 1.4756 0.0841492
	+485100 2.53304 0.0142797
	+485200 0.338755 0.566529
	+485300 1.36695 0.100972
	+485400 -2.97121 146.043
	+485500 1.04527 0.173195
	+485600 1.67924 0.0597999
	+485700 3.87855 0.00149465
	+485800 -0.666007 3.05615
	+485900 4.05943 0.0011035
	+486000 0.298624 0.605979
	+486100 2.39052 0.018136
	+486200 1.27789 0.11724
	+486300 2.25331 0.0228298
	+486400 1.12622 0.151206
	+486500 2.62586 0.0122208
	+486600 1.00074 0.186628
	+486700 -1.73642 18.4058
	+486800 2.03455 0.0329507
	+486900 -0.125311 1.23392
	+487000 -0.20229 1.40399
	+487100 -0.681877 3.1386
	+487200 3.58315 0.00245318
	+487300 1.29339 0.114232
	+487400 1.49332 0.0816847
	+487500 2.1295 0.028099
	+487600 0.372018 0.535785
	+487700 0.641057 0.341193
	+487800 0.419251 0.494974
	+487900 4.48851 0.000537268
	+488000 2.73624 0.0101553
	+488100 2.50771 0.0148995
	+488200 -2.66427 87.272
	+488300 -0.249565 1.51986
	+488400 2.44793 0.0164712
	+488500 -1.79256 20.2231
	+488600 1.87233 0.0432549
	+488700 -0.561391 2.56427
	+488800 0.932669 0.209202
	+488900 1.26111 0.120588
	+489000 -0.247883 1.51558
	+489100 0.600378 0.365287
	+489200 -0.288316 1.62194
	+489300 1.22882 0.127299
	+489400 2.44232 0.0166269
	+489500 1.83667 0.0459211
	+489600 1.94858 0.0380617
	+489700 4.14965 0.000948521
	+489800 0.958723 0.200256
	+489900 2.79737 0.00916557
	+490000 2.83083 0.00866541
	+490100 1.14742 0.145924
	+490200 -1.78814 20.0738
	+490300 -0.45209 2.13472
	+490400 3.25238 0.0042726
	+490500 2.23183 0.023667
	+490600 1.21304 0.130713
	+490700 -0.409657 1.98806
	+490800 1.88305 0.042484
	+490900 0.554357 0.394603
	+491000 1.40076 0.0954046
	+491100 1.29045 0.114796
	+491200 0.786434 0.267359
	+491300 -0.96435 5.04097
	+491400 -0.440951 2.0952
	+491500 1.43664 0.0898326
	+491600 3.7294 0.00191951
	+491700 1.62616 0.0653686
	+491800 0.054854 0.912094
	+491900 0.173092 0.748007
	+492000 -1.53094 13.0396
	+492100 0.628538 0.348434
	+492200 0.275801 0.629627
	+492300 -0.744135 3.4841
	+492400 0.500668 0.431789
	+492500 1.05486 0.170431
	+492600 -0.396263 1.94389
	+492700 1.61378 0.0667405
	+492800 1.40974 0.0939776
	+492900 1.58857 0.0696231
	+493000 -1.5641 13.7856
	+493100 0.590381 0.371464
	+493200 -3.12285 188.341
	+493300 3.02516 0.00625492
	+493400 1.60549 0.067675
	+493500 1.4235 0.0918344
	+493600 1.71077 0.056719
	+493700 1.06729 0.166916
	+493800 0.705742 0.30611
	+493900 1.47094 0.0848099
	+494000 1.23854 0.125239
	+494100 0.0662919 0.894762
	+494200 -0.223963 1.45597
	+494300 2.16177 0.0266187
	+494400 2.00766 0.034471
	+494500 0.475345 0.450525
	+494600 0.921549 0.213141
	+494700 0.24613 0.661757
	+494800 1.56735 0.0721456
	+494900 1.88067 0.0426542
	+495000 -0.873245 4.32658
	+495100 -0.152736 1.29201
	+495200 0.381383 0.527434
	+495300 -1.78243 19.8825
	+495400 -0.785672 3.73551
	+495500 1.29126 0.11464
	+495600 2.05773 0.0316942
	+495700 0.49426 0.436455
	+495800 2.142 0.0275159
	+495900 -1.87731 23.3127
	+496000 3.94279 0.00134196
	+496100 1.72422 0.0554539
	+496200 2.2072 0.0246657
	+496300 1.3591 0.102309
	+496400 -2.81944 113.218
	+496500 -0.148048 1.28189
	+496600 0.180259 0.739067
	+496700 2.13386 0.0278943
	+496800 1.60616 0.067599
	+496900 0.643609 0.339736
	+497000 1.81752 0.0474208
	+497100 1.87453 0.0430959
	+497200 0.512826 0.423072
	+497300 2.33485 0.0199114
	+497400 -1.3819 10.1553
	+497500 1.17448 0.139448
	+497600 1.96839 0.0368178
	+497700 3.5633 0.00253625
	+497800 2.56984 0.0134251
	+497900 -1.04291 5.75099
	+498000 -0.975209 5.13363
	+498100 3.39305 0.00337458
	+498200 6.10238 3.5852e-05
	+498300 4.16408 0.000925833
	+498400 -2.12942 35.5837
	+498500 4.01591 0.00118706
	+498600 -0.679437 3.12579
	+498700 -2.6772 89.1857
	+498800 -0.140427 1.26561
	+498900 2.09754 0.0296468
	+499000 1.97369 0.036492
	+499100 3.0881 0.00562817
	+499200 2.66075 0.0115263
	+499300 -1.14146 6.78473
	+499400 1.7586 0.0523465
	+499500 2.00919 0.0343827
	+499600 0.929415 0.210347
	+499700 -0.157421 1.3022
	+499800 -1.16244 7.02782
	+499900 2.99765 0.00655025
	+500000 2.61273 0.012493
	diff --git a/examples/USER/fep/CC-CO/bar01/in.bar01.lmp b/examples/USER/fep/CC-CO/bar01/in.bar01.lmp
	new file mode 100644
	index 000000000..3915f85a2
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/bar01/in.bar01.lmp
	@@ -0,0 +1,120 @@
	+# created by fftool
	+
	+units real
	+boundary p p p
	+
	+atom_style full
	+bond_style harmonic
	+angle_style harmonic
	+dihedral_style opls
	+special_bonds lj/coul 0.0 0.0 0.5
	+
	+read_data data.0.lmp
	+# read_restart restart.*.lmp
	+# reset_timestep 0
	+
	+pair_style hybrid lj/cut/coul/long 10.0 10.0 &
	+ lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
	+pair_modify tail no
	+kspace_style pppm 1.0e-4
	+
	+pair_coeff 1 1 none # C-CO C-CO
	+pair_coeff 1 2 none # C-CO C-D
	+pair_coeff 1 3 none # C-CO H-D
	+pair_coeff 1 4 none # C-CO H-H1
	+pair_coeff 1 5 none # C-CO OHD-
	+pair_coeff 1 6 none # C-CO HOD-
	+pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # C-CO Hw
	+pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # C-CO Ow
	+pair_coeff 2 2 none # C-D C-D
	+pair_coeff 2 3 none # C-D H-D
	+pair_coeff 2 4 none # C-D H-H1
	+pair_coeff 2 5 none # C-D OHD-
	+pair_coeff 2 6 none # C-D HOD-
	+pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # C-D Hw
	+pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 1.0 # C-D Ow
	+pair_coeff 3 3 none # H-D H-D
	+pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 1.0 # H-D H-H1
	+pair_coeff 3 5 none # H-D OHD-
	+pair_coeff 3 6 none # H-D HOD-
	+pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H-D Hw
	+pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow
	+pair_coeff 4 4 none # H-H1 H-H1
	+pair_coeff 4 5 none # H-H1 OHD-
	+pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # H-H1 HOD-
	+pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H-H1 Hw
	+pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H-H1 Ow
	+pair_coeff 5 5 none # OHD- OHD-
	+pair_coeff 5 6 none # OHD- HOD-
	+pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # OHD- Hw
	+pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 0.0 # OHD- Ow
	+pair_coeff 6 6 none # HOD- HOD-
	+pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HOD- Hw
	+pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 0.0 # HOD- Ow
	+pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
	+pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow
	+pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow
	+
	+variable nsteps equal 500000
	+variable nprint equal ${nsteps}/500
	+variable ndump equal ${nsteps}/100
	+# variable nrestart equal ${nsteps}/10
	+
	+variable temp equal 300.0
	+variable press equal 1.0
	+
	+neighbor 2.0 bin
	+
	+timestep 2.0
	+
	+# velocity all create ${temp} 12345
	+
	+thermo_style multi
	+thermo ${nprint}
	+
	+fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
	+
	+fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
	+
	+run 100000
	+reset_timestep 0
	+
	+
	+variable dlambda equal 1.0
	+variable minusdl equal -1.0
	+variable dq1 equal 0.145v_dlambda+0.180v_dlambda
	+variable dq2 equal 0.180*v_dlambda
	+variable dq3 equal -0.060*v_dlambda
	+variable dq4 equal 0.040v_dlambda-0.060v_dlambda
	+variable dq5 equal -0.683*v_dlambda
	+variable dq6 equal 0.418*v_dlambda
	+
	+compute cFEP all fep ${temp} &
	+ pair lj/cut/coul/long/soft lambda 23 78 v_minusdl &
	+ pair lj/cut/coul/long/soft lambda 3 4 v_minusdl &
	+ pair lj/cut/coul/long/soft lambda 4 6 v_dlambda &
	+ pair lj/cut/coul/long/soft lambda 56 78 v_dlambda &
	+ atom charge 1 v_dq1 &
	+ atom charge 2 v_dq2 &
	+ atom charge 3 v_dq3 &
	+ atom charge 4 v_dq4 &
	+ atom charge 5 v_dq5 &
	+ atom charge 6 v_dq6
	+
	+fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar01.lmp
	+
	+# compute cRDF all rdf 100 1 1
	+# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
	+
	+# compute cMSD all msd
	+# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+
	+dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	+dump_modify dCONF element C C H H O H H O
	+
	+# restart ${nrestart} restart.*.lmp
	+
	+run ${nsteps}
	+
	+write_restart restart.*.lmp
	+write_data data.*.lmp
	diff --git a/examples/USER/fep/CC-CO/bar01/log.lammps b/examples/USER/fep/CC-CO/bar01/log.lammps
	new file mode 100644
	index 000000000..0eb301b60
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/bar01/log.lammps
	@@ -0,0 +1,6857 @@
	+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.0.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 # C-CO C-CO
	+pair_coeff 1 2 none # C-CO C-D
	+pair_coeff 1 3 none # C-CO H-D
	+pair_coeff 1 4 none # C-CO H-H1
	+pair_coeff 1 5 none # C-CO OHD-
	+pair_coeff 1 6 none # C-CO HOD-
	+pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # C-CO Hw
	+pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # C-CO Ow
	+pair_coeff 2 2 none # C-D C-D
	+pair_coeff 2 3 none # C-D H-D
	+pair_coeff 2 4 none # C-D H-H1
	+pair_coeff 2 5 none # C-D OHD-
	+pair_coeff 2 6 none # C-D HOD-
	+pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # C-D Hw
	+pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 1.0 # C-D Ow
	+pair_coeff 3 3 none # H-D H-D
	+pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 1.0 # H-D H-H1
	+pair_coeff 3 5 none # H-D OHD-
	+pair_coeff 3 6 none # H-D HOD-
	+pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H-D Hw
	+pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow
	+pair_coeff 4 4 none # H-H1 H-H1
	+pair_coeff 4 5 none # H-H1 OHD-
	+pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # H-H1 HOD-
	+pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H-H1 Hw
	+pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H-H1 Ow
	+pair_coeff 5 5 none # OHD- OHD-
	+pair_coeff 5 6 none # OHD- HOD-
	+pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # OHD- Hw
	+pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 0.0 # OHD- Ow
	+pair_coeff 6 6 none # HOD- HOD-
	+pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HOD- Hw
	+pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 0.0 # HOD- Ow
	+pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
	+pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow
	+pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow
	+
	+variable nsteps equal 500000
	+variable nprint equal ${nsteps}/500
	+variable nprint equal 500000/500
	+variable ndump equal ${nsteps}/100
	+variable ndump equal 500000/100
	+# 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 1000
	+
	+fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
	+fix fSHAKE all shake 0.0001 20 1000 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 100000
	+PPPM initialization ...
	+ G vector (1/distance) = 0.270213
	+ grid = 15 15 15
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0169033
	+ estimated relative force accuracy = 5.09037e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 2744 512
	+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 = -236.7999 KinEng = 0.0000 Temp = 0.0000
	+PotEng = -236.7999 E_bond = 0.0000 E_angle = 0.3094
	+E_dihed = 0.0001 E_impro = 0.0000 E_vdwl = -192.9285
	+E_coul = 19402.7702 E_long = -19446.9511 Press = 406.6448
	+Volume = 19438.0383
	+SHAKE stats (type/ave/delta) on step 1000
	+ 2 1.08999 1.15002e-08
	+ 4 0.944994 0
	+ 5 0.999995 4.80929e-06
	+ 6 109.47 0.000491039
	+---------------- Step 1000 ----- CPU = 2.4078 (sec) ----------------
	+TotEng = -3217.9123 KinEng = 652.5200 Temp = 301.2481
	+PotEng = -3870.4323 E_bond = 0.0078 E_angle = 0.3221
	+E_dihed = 0.0150 E_impro = 0.0000 E_vdwl = 783.1596
	+E_coul = 14994.7334 E_long = -19648.6702 Press = 549.1741
	+Volume = 12042.4531
	+SHAKE stats (type/ave/delta) on step 2000
	+ 2 1.08988 1.67967e-07
	+ 4 0.944898 0
	+ 5 0.999894 4.93373e-06
	+ 6 109.47 0.000452483
	+---------------- Step 2000 ----- CPU = 4.9568 (sec) ----------------
	+TotEng = -3332.7672 KinEng = 636.0068 Temp = 293.6245
	+PotEng = -3968.7740 E_bond = 0.0180 E_angle = 1.1327
	+E_dihed = 0.0508 E_impro = 0.0000 E_vdwl = 750.6768
	+E_coul = 14928.0558 E_long = -19648.7081 Press = -354.5979
	+Volume = 11260.1480
	+SHAKE stats (type/ave/delta) on step 3000
	+ 2 1.0899 1.40781e-07
	+ 4 0.944912 0
	+ 5 0.999908 5.24581e-06
	+ 6 109.47 0.000425396
	+---------------- Step 3000 ----- CPU = 7.5873 (sec) ----------------
	+TotEng = -3353.9381 KinEng = 623.5220 Temp = 287.8606
	+PotEng = -3977.4601 E_bond = 0.0813 E_angle = 0.8822
	+E_dihed = 1.1778 E_impro = 0.0000 E_vdwl = 754.5693
	+E_coul = 14913.5131 E_long = -19647.6839 Press = -605.9009
	+Volume = 11277.8637
	+SHAKE stats (type/ave/delta) on step 4000
	+ 2 1.08995 3.09747e-07
	+ 4 0.944953 0
	+ 5 0.999951 5.0402e-06
	+ 6 109.47 0.00052059
	+---------------- Step 4000 ----- CPU = 10.2962 (sec) ----------------
	+TotEng = -3344.1961 KinEng = 657.3739 Temp = 303.4890
	+PotEng = -4001.5700 E_bond = 0.3067 E_angle = 1.0566
	+E_dihed = 0.0662 E_impro = 0.0000 E_vdwl = 799.6622
	+E_coul = 14849.7418 E_long = -19652.4036 Press = 415.6542
	+Volume = 11042.5299
	+SHAKE stats (type/ave/delta) on step 5000
	+ 2 1.09002 1.88652e-07
	+ 4 0.945017 1.11022e-16
	+ 5 1.00002 7.5027e-06
	+ 6 109.47 0.000605716
	+---------------- Step 5000 ----- CPU = 13.0506 (sec) ----------------
	+TotEng = -3329.4020 KinEng = 668.8162 Temp = 308.7715
	+PotEng = -3998.2182 E_bond = 0.6560 E_angle = 0.6876
	+E_dihed = 0.1921 E_impro = 0.0000 E_vdwl = 762.8239
	+E_coul = 14887.4371 E_long = -19650.0149 Press = -266.3436
	+Volume = 11070.5412
	+SHAKE stats (type/ave/delta) on step 6000
	+ 2 1.09 3.62941e-07
	+ 4 0.945001 0
	+ 5 1 4.5458e-06
	+ 6 109.47 0.000427657
	+---------------- Step 6000 ----- CPU = 15.8118 (sec) ----------------
	+TotEng = -3399.7604 KinEng = 627.3639 Temp = 289.6343
	+PotEng = -4027.1243 E_bond = 1.0917 E_angle = 1.5339
	+E_dihed = 1.6562 E_impro = 0.0000 E_vdwl = 737.5998
	+E_coul = 14882.5116 E_long = -19651.5175 Press = -700.5427
	+Volume = 10927.8549
	+SHAKE stats (type/ave/delta) on step 7000
	+ 2 1.09004 3.49321e-07
	+ 4 0.945038 0
	+ 5 1.00004 3.85608e-06
	+ 6 109.47 0.000367893
	+---------------- Step 7000 ----- CPU = 18.5292 (sec) ----------------
	+TotEng = -3277.7424 KinEng = 701.4521 Temp = 323.8385
	+PotEng = -3979.1946 E_bond = 1.3566 E_angle = 1.2862
	+E_dihed = 1.4763 E_impro = 0.0000 E_vdwl = 782.5368
	+E_coul = 14884.4580 E_long = -19650.3085 Press = 618.9891
	+Volume = 10922.0887
	+SHAKE stats (type/ave/delta) on step 8000
	+ 2 1.09 1.09982e-06
	+ 4 0.945 0
	+ 5 1 8.88099e-06
	+ 6 109.47 0.000771179
	+---------------- Step 8000 ----- CPU = 21.2993 (sec) ----------------
	+TotEng = -3275.6623 KinEng = 682.2747 Temp = 314.9849
	+PotEng = -3957.9370 E_bond = 0.5256 E_angle = 1.3297
	+E_dihed = 0.5502 E_impro = 0.0000 E_vdwl = 764.4418
	+E_coul = 14925.9387 E_long = -19650.7230 Press = 267.6285
	+Volume = 11144.5971
	+SHAKE stats (type/ave/delta) on step 9000
	+ 2 1.09013 8.30916e-07
	+ 4 0.945116 0
	+ 5 1.00012 3.9234e-06
	+ 6 109.47 0.000400096
	+---------------- Step 9000 ----- CPU = 24.0954 (sec) ----------------
	+TotEng = -3253.4290 KinEng = 687.1937 Temp = 317.2558
	+PotEng = -3940.6227 E_bond = 0.1820 E_angle = 1.9554
	+E_dihed = 0.3348 E_impro = 0.0000 E_vdwl = 745.2296
	+E_coul = 14961.6400 E_long = -19649.9645 Press = 106.0587
	+Volume = 10978.0177
	+SHAKE stats (type/ave/delta) on step 10000
	+ 2 1.09 2.03614e-07
	+ 4 0.944997 0
	+ 5 0.999998 3.67878e-06
	+ 6 109.47 0.000368998
	+---------------- Step 10000 ----- CPU = 26.8270 (sec) ----------------
	+TotEng = -3338.0512 KinEng = 657.2942 Temp = 303.4522
	+PotEng = -3995.3454 E_bond = 1.1957 E_angle = 0.5646
	+E_dihed = 1.1543 E_impro = 0.0000 E_vdwl = 695.8693
	+E_coul = 14955.4315 E_long = -19649.5608 Press = -1133.7227
	+Volume = 10852.5093
	+SHAKE stats (type/ave/delta) on step 11000
	+ 2 1.08995 2.6884e-07
	+ 4 0.944955 1.22125e-15
	+ 5 0.999954 5.0581e-06
	+ 6 109.47 0.000475887
	+---------------- Step 11000 ----- CPU = 29.6983 (sec) ----------------
	+TotEng = -3343.6505 KinEng = 635.5980 Temp = 293.4357
	+PotEng = -3979.2485 E_bond = 1.2138 E_angle = 2.0145
	+E_dihed = 0.0838 E_impro = 0.0000 E_vdwl = 787.6886
	+E_coul = 14878.3322 E_long = -19648.5814 Press = 584.7587
	+Volume = 11041.9176
	+SHAKE stats (type/ave/delta) on step 12000
	+ 2 1.08999 3.22975e-07
	+ 4 0.944989 0
	+ 5 0.99999 4.62125e-06
	+ 6 109.47 0.000472431
	+---------------- Step 12000 ----- CPU = 32.6082 (sec) ----------------
	+TotEng = -3408.9593 KinEng = 632.9036 Temp = 292.1918
	+PotEng = -4041.8629 E_bond = 0.1483 E_angle = 4.0967
	+E_dihed = 1.7820 E_impro = 0.0000 E_vdwl = 780.4196
	+E_coul = 14822.3902 E_long = -19650.6997 Press = -264.3819
	+Volume = 11044.2865
	+SHAKE stats (type/ave/delta) on step 13000
	+ 2 1.08993 3.75872e-06
	+ 4 0.944936 0
	+ 5 0.999932 1.13396e-05
	+ 6 109.47 0.0012135
	+---------------- Step 13000 ----- CPU = 35.5989 (sec) ----------------
	+TotEng = -3358.7575 KinEng = 649.9023 Temp = 300.0395
	+PotEng = -4008.6597 E_bond = 0.2769 E_angle = 1.6738
	+E_dihed = 0.9313 E_impro = 0.0000 E_vdwl = 782.3699
	+E_coul = 14853.8677 E_long = -19647.7794 Press = 109.8816
	+Volume = 11042.7551
	+SHAKE stats (type/ave/delta) on step 14000
	+ 2 1.09001 1.91694e-06
	+ 4 0.945012 0
	+ 5 1.00001 1.37869e-05
	+ 6 109.47 0.00113667
	+---------------- Step 14000 ----- CPU = 38.5543 (sec) ----------------
	+TotEng = -3341.6791 KinEng = 656.2381 Temp = 302.9646
	+PotEng = -3997.9172 E_bond = 0.1703 E_angle = 3.5813
	+E_dihed = 0.1498 E_impro = 0.0000 E_vdwl = 773.3285
	+E_coul = 14873.8705 E_long = -19649.0177 Press = 113.0673
	+Volume = 10977.8483
	+SHAKE stats (type/ave/delta) on step 15000
	+ 2 1.09002 8.74147e-07
	+ 4 0.945015 0
	+ 5 1.00002 7.53763e-06
	+ 6 109.47 0.000719878
	+---------------- Step 15000 ----- CPU = 41.4642 (sec) ----------------
	+TotEng = -3355.0683 KinEng = 644.8247 Temp = 297.6954
	+PotEng = -3999.8930 E_bond = 0.0112 E_angle = 2.2050
	+E_dihed = 0.0885 E_impro = 0.0000 E_vdwl = 744.0030
	+E_coul = 14905.3339 E_long = -19651.5346 Press = -412.3518
	+Volume = 10967.7501
	+SHAKE stats (type/ave/delta) on step 16000
	+ 2 1.09004 8.49066e-07
	+ 4 0.945035 0
	+ 5 1.00004 6.77636e-06
	+ 6 109.47 0.000563811
	+---------------- Step 16000 ----- CPU = 44.3274 (sec) ----------------
	+TotEng = -3333.4172 KinEng = 659.7653 Temp = 304.5930
	+PotEng = -3993.1825 E_bond = 0.0368 E_angle = 4.5594
	+E_dihed = 0.3091 E_impro = 0.0000 E_vdwl = 733.0931
	+E_coul = 14919.8756 E_long = -19651.0565 Press = -476.9490
	+Volume = 10842.3618
	+SHAKE stats (type/ave/delta) on step 17000
	+ 2 1.09007 4.02556e-07
	+ 4 0.94506 0
	+ 5 1.00006 6.28564e-06
	+ 6 109.47 0.000483654
	+---------------- Step 17000 ----- CPU = 47.2279 (sec) ----------------
	+TotEng = -3342.0915 KinEng = 671.3960 Temp = 309.9625
	+PotEng = -4013.4875 E_bond = 0.1839 E_angle = 1.9810
	+E_dihed = 0.3354 E_impro = 0.0000 E_vdwl = 808.8125
	+E_coul = 14825.0393 E_long = -19649.8395 Press = 816.7787
	+Volume = 10882.2536
	+SHAKE stats (type/ave/delta) on step 18000
	+ 2 1.09013 4.96135e-07
	+ 4 0.945111 1.55431e-15
	+ 5 1.00012 5.26621e-06
	+ 6 109.47 0.000441323
	+---------------- Step 18000 ----- CPU = 50.0967 (sec) ----------------
	+TotEng = -3323.1081 KinEng = 632.8776 Temp = 292.1798
	+PotEng = -3955.9858 E_bond = 0.0809 E_angle = 0.9757
	+E_dihed = 1.1387 E_impro = 0.0000 E_vdwl = 765.6506
	+E_coul = 14924.9728 E_long = -19648.8044 Press = 219.3952
	+Volume = 11091.2723
	+SHAKE stats (type/ave/delta) on step 19000
	+ 2 1.0901 2.89551e-06
	+ 4 0.94509 0
	+ 5 1.0001 1.19025e-05
	+ 6 109.47 0.000853968
	+---------------- Step 19000 ----- CPU = 52.9821 (sec) ----------------
	+TotEng = -3379.6348 KinEng = 657.4941 Temp = 303.5445
	+PotEng = -4037.1288 E_bond = 0.3501 E_angle = 2.6780
	+E_dihed = 0.4627 E_impro = 0.0000 E_vdwl = 836.3367
	+E_coul = 14771.3574 E_long = -19648.3137 Press = 1099.0038
	+Volume = 10858.3356
	+SHAKE stats (type/ave/delta) on step 20000
	+ 2 1.08991 1.14671e-06
	+ 4 0.944924 5.55112e-16
	+ 5 0.999921 5.53079e-06
	+ 6 109.47 0.000464729
	+---------------- Step 20000 ----- CPU = 55.8639 (sec) ----------------
	+TotEng = -3323.6005 KinEng = 667.1655 Temp = 308.0094
	+PotEng = -3990.7660 E_bond = 0.4638 E_angle = 3.0360
	+E_dihed = 1.1158 E_impro = 0.0000 E_vdwl = 753.4071
	+E_coul = 14901.5474 E_long = -19650.3362 Press = -152.1080
	+Volume = 10939.9242
	+SHAKE stats (type/ave/delta) on step 21000
	+ 2 1.08999 4.99356e-07
	+ 4 0.944987 0
	+ 5 0.999987 4.43594e-06
	+ 6 109.47 0.000455897
	+---------------- Step 21000 ----- CPU = 58.7526 (sec) ----------------
	+TotEng = -3311.4700 KinEng = 671.1729 Temp = 309.8595
	+PotEng = -3982.6428 E_bond = 0.0436 E_angle = 2.7489
	+E_dihed = 0.9616 E_impro = 0.0000 E_vdwl = 814.6897
	+E_coul = 14850.1843 E_long = -19651.2708 Press = 1537.8657
	+Volume = 10752.9291
	+SHAKE stats (type/ave/delta) on step 22000
	+ 2 1.09005 9.96198e-07
	+ 4 0.94504 0
	+ 5 1.00004 7.8567e-06
	+ 6 109.47 0.00127517
	+---------------- Step 22000 ----- CPU = 61.6361 (sec) ----------------
	+TotEng = -3322.1196 KinEng = 642.4856 Temp = 296.6155
	+PotEng = -3964.6052 E_bond = 0.4329 E_angle = 3.1230
	+E_dihed = 0.4583 E_impro = 0.0000 E_vdwl = 760.4664
	+E_coul = 14922.3869 E_long = -19651.4727 Press = -232.1732
	+Volume = 11279.8369
	+SHAKE stats (type/ave/delta) on step 23000
	+ 2 1.09004 1.76487e-06
	+ 4 0.945035 0
	+ 5 1.00004 6.14797e-06
	+ 6 109.47 0.000594824
	+---------------- Step 23000 ----- CPU = 64.4384 (sec) ----------------
	+TotEng = -3320.6909 KinEng = 672.4120 Temp = 310.4316
	+PotEng = -3993.1029 E_bond = 0.2273 E_angle = 2.9497
	+E_dihed = 0.7470 E_impro = 0.0000 E_vdwl = 777.3663
	+E_coul = 14875.4508 E_long = -19649.8441 Press = 693.2605
	+Volume = 10755.5734
	+SHAKE stats (type/ave/delta) on step 24000
	+ 2 1.0901 2.27798e-06
	+ 4 0.945093 0
	+ 5 1.0001 1.18431e-05
	+ 6 109.47 0.00102309
	+---------------- Step 24000 ----- CPU = 67.2307 (sec) ----------------
	+TotEng = -3345.0045 KinEng = 638.4695 Temp = 294.7614
	+PotEng = -3983.4739 E_bond = 0.0878 E_angle = 3.8329
	+E_dihed = 0.1459 E_impro = 0.0000 E_vdwl = 769.4060
	+E_coul = 14893.2221 E_long = -19650.1686 Press = 387.7248
	+Volume = 10764.7144
	+SHAKE stats (type/ave/delta) on step 25000
	+ 2 1.09002 3.46079e-07
	+ 4 0.94502 0
	+ 5 1.00002 3.92959e-06
	+ 6 109.47 0.000357799
	+---------------- Step 25000 ----- CPU = 69.9819 (sec) ----------------
	+TotEng = -3400.8492 KinEng = 653.1481 Temp = 301.5380
	+PotEng = -4053.9973 E_bond = 0.0765 E_angle = 1.1034
	+E_dihed = 2.1173 E_impro = 0.0000 E_vdwl = 754.7374
	+E_coul = 14839.6671 E_long = -19651.6990 Press = -686.0974
	+Volume = 10943.1181
	+SHAKE stats (type/ave/delta) on step 26000
	+ 2 1.08982 3.52324e-06
	+ 4 0.944843 0
	+ 5 0.999832 8.69253e-06
	+ 6 109.47 0.000811171
	+---------------- Step 26000 ----- CPU = 72.7935 (sec) ----------------
	+TotEng = -3343.9100 KinEng = 636.5672 Temp = 293.8832
	+PotEng = -3980.4773 E_bond = 0.6973 E_angle = 2.0124
	+E_dihed = 0.3292 E_impro = 0.0000 E_vdwl = 786.6682
	+E_coul = 14878.6484 E_long = -19648.8327 Press = 738.0781
	+Volume = 10799.3732
	+SHAKE stats (type/ave/delta) on step 27000
	+ 2 1.09 4.49165e-07
	+ 4 0.944996 0
	+ 5 0.999997 5.18712e-06
	+ 6 109.47 0.000414716
	+---------------- Step 27000 ----- CPU = 75.6099 (sec) ----------------
	+TotEng = -3308.2354 KinEng = 667.8030 Temp = 308.3038
	+PotEng = -3976.0384 E_bond = 0.6901 E_angle = 2.8404
	+E_dihed = 2.5171 E_impro = 0.0000 E_vdwl = 684.8857
	+E_coul = 14984.4501 E_long = -19651.4219 Press = -1511.8262
	+Volume = 11145.2058
	+SHAKE stats (type/ave/delta) on step 28000
	+ 2 1.09006 1.18592e-06
	+ 4 0.94505 0
	+ 5 1.00005 5.59568e-06
	+ 6 109.47 0.00056615
	+---------------- Step 28000 ----- CPU = 78.3705 (sec) ----------------
	+TotEng = -3357.4735 KinEng = 632.7497 Temp = 292.1207
	+PotEng = -3990.2232 E_bond = 0.9005 E_angle = 3.2025
	+E_dihed = 0.4364 E_impro = 0.0000 E_vdwl = 733.1482
	+E_coul = 14921.4433 E_long = -19649.3540 Press = -530.0229
	+Volume = 10897.7357
	+SHAKE stats (type/ave/delta) on step 29000
	+ 2 1.09001 8.02182e-07
	+ 4 0.945011 0
	+ 5 1.00001 4.08009e-06
	+ 6 109.47 0.000421482
	+---------------- Step 29000 ----- CPU = 81.1462 (sec) ----------------
	+TotEng = -3316.6148 KinEng = 646.0184 Temp = 298.2465
	+PotEng = -3962.6332 E_bond = 0.3347 E_angle = 2.2213
	+E_dihed = 2.0474 E_impro = 0.0000 E_vdwl = 777.2786
	+E_coul = 14905.4452 E_long = -19649.9604 Press = 442.6397
	+Volume = 11051.7613
	+SHAKE stats (type/ave/delta) on step 30000
	+ 2 1.08995 1.58859e-06
	+ 4 0.944959 0
	+ 5 0.999958 5.28533e-06
	+ 6 109.47 0.000482186
	+---------------- Step 30000 ----- CPU = 83.9011 (sec) ----------------
	+TotEng = -3326.6443 KinEng = 666.1477 Temp = 307.5395
	+PotEng = -3992.7920 E_bond = 0.1304 E_angle = 4.1951
	+E_dihed = 1.6753 E_impro = 0.0000 E_vdwl = 765.3654
	+E_coul = 14884.9052 E_long = -19649.0635 Press = -320.6762
	+Volume = 11139.0340
	+SHAKE stats (type/ave/delta) on step 31000
	+ 2 1.08992 1.22153e-06
	+ 4 0.944933 0
	+ 5 0.99993 4.15258e-06
	+ 6 109.47 0.000401312
	+---------------- Step 31000 ----- CPU = 86.6145 (sec) ----------------
	+TotEng = -3286.8069 KinEng = 642.4821 Temp = 296.6139
	+PotEng = -3929.2890 E_bond = 0.2603 E_angle = 2.5284
	+E_dihed = 0.7550 E_impro = 0.0000 E_vdwl = 693.5106
	+E_coul = 15023.5707 E_long = -19649.9140 Press = -1162.7936
	+Volume = 11292.8658
	+SHAKE stats (type/ave/delta) on step 32000
	+ 2 1.08985 1.85508e-06
	+ 4 0.944866 0
	+ 5 0.999859 7.48776e-06
	+ 6 109.47 0.000721311
	+---------------- Step 32000 ----- CPU = 89.3949 (sec) ----------------
	+TotEng = -3320.5533 KinEng = 643.5355 Temp = 297.1002
	+PotEng = -3964.0888 E_bond = 1.0796 E_angle = 2.4685
	+E_dihed = 0.7515 E_impro = 0.0000 E_vdwl = 753.0999
	+E_coul = 14928.8024 E_long = -19650.2906 Press = -150.5866
	+Volume = 10979.9120
	+SHAKE stats (type/ave/delta) on step 33000
	+ 2 1.09005 9.58567e-07
	+ 4 0.945042 0
	+ 5 1.00005 1.01902e-05
	+ 6 109.47 0.00066764
	+---------------- Step 33000 ----- CPU = 92.1397 (sec) ----------------
	+TotEng = -3326.0919 KinEng = 655.4132 Temp = 302.5838
	+PotEng = -3981.5051 E_bond = 0.6341 E_angle = 2.2089
	+E_dihed = 0.1787 E_impro = 0.0000 E_vdwl = 747.7887
	+E_coul = 14917.8028 E_long = -19650.1183 Press = -552.4992
	+Volume = 11325.5626
	+SHAKE stats (type/ave/delta) on step 34000
	+ 2 1.08994 1.25145e-06
	+ 4 0.944951 0
	+ 5 0.999949 6.8338e-06
	+ 6 109.47 0.000761199
	+---------------- Step 34000 ----- CPU = 95.0195 (sec) ----------------
	+TotEng = -3347.9625 KinEng = 633.4703 Temp = 292.4534
	+PotEng = -3981.4328 E_bond = 0.1431 E_angle = 4.0331
	+E_dihed = 0.3496 E_impro = 0.0000 E_vdwl = 832.2229
	+E_coul = 14827.0415 E_long = -19645.2229 Press = 1542.8300
	+Volume = 10949.1060
	+SHAKE stats (type/ave/delta) on step 35000
	+ 2 1.09002 1.78235e-06
	+ 4 0.945019 0
	+ 5 1.00002 8.9064e-06
	+ 6 109.47 0.000789419
	+---------------- Step 35000 ----- CPU = 97.7046 (sec) ----------------
	+TotEng = -3297.7620 KinEng = 673.6980 Temp = 311.0253
	+PotEng = -3971.4600 E_bond = 0.8471 E_angle = 2.1768
	+E_dihed = 0.0894 E_impro = 0.0000 E_vdwl = 731.5289
	+E_coul = 14944.6770 E_long = -19650.7793 Press = -502.4334
	+Volume = 11076.9061
	+SHAKE stats (type/ave/delta) on step 36000
	+ 2 1.08997 3.95346e-06
	+ 4 0.944973 0
	+ 5 0.999972 8.12969e-06
	+ 6 109.47 0.000675075
	+---------------- Step 36000 ----- CPU = 100.4789 (sec) ----------------
	+TotEng = -3328.2729 KinEng = 648.4538 Temp = 299.3708
	+PotEng = -3976.7267 E_bond = 0.6243 E_angle = 3.2058
	+E_dihed = 0.3869 E_impro = 0.0000 E_vdwl = 781.9091
	+E_coul = 14886.7658 E_long = -19649.6186 Press = 436.4975
	+Volume = 10969.4431
	+SHAKE stats (type/ave/delta) on step 37000
	+ 2 1.09013 2.03767e-06
	+ 4 0.945111 0
	+ 5 1.00012 1.32046e-05
	+ 6 109.47 0.00144946
	+---------------- Step 37000 ----- CPU = 103.2527 (sec) ----------------
	+TotEng = -3254.3336 KinEng = 659.1419 Temp = 304.3052
	+PotEng = -3913.4755 E_bond = 0.4454 E_angle = 3.0213
	+E_dihed = 1.3350 E_impro = 0.0000 E_vdwl = 804.7771
	+E_coul = 14926.4498 E_long = -19649.5041 Press = 1465.6736
	+Volume = 10904.8642
	+SHAKE stats (type/ave/delta) on step 38000
	+ 2 1.08992 3.27256e-06
	+ 4 0.944934 0
	+ 5 0.999931 9.94233e-06
	+ 6 109.47 0.000916478
	+---------------- Step 38000 ----- CPU = 105.9819 (sec) ----------------
	+TotEng = -3346.7288 KinEng = 679.0574 Temp = 313.4996
	+PotEng = -4025.7861 E_bond = 0.9557 E_angle = 2.9194
	+E_dihed = 0.3538 E_impro = 0.0000 E_vdwl = 763.9194
	+E_coul = 14856.9512 E_long = -19650.8856 Press = 15.9118
	+Volume = 10894.5920
	+SHAKE stats (type/ave/delta) on step 39000
	+ 2 1.08991 1.70912e-06
	+ 4 0.944928 0
	+ 5 0.999919 8.44267e-06
	+ 6 109.47 0.000643911
	+---------------- Step 39000 ----- CPU = 108.7624 (sec) ----------------
	+TotEng = -3390.9837 KinEng = 627.6793 Temp = 289.7799
	+PotEng = -4018.6631 E_bond = 0.1727 E_angle = 4.4610
	+E_dihed = 0.6430 E_impro = 0.0000 E_vdwl = 767.6392
	+E_coul = 14860.7058 E_long = -19652.2848 Press = -100.7552
	+Volume = 10944.5402
	+SHAKE stats (type/ave/delta) on step 40000
	+ 2 1.09003 1.26924e-06
	+ 4 0.945028 0
	+ 5 1.00003 1.47204e-05
	+ 6 109.47 0.00114625
	+---------------- Step 40000 ----- CPU = 111.5463 (sec) ----------------
	+TotEng = -3303.3352 KinEng = 676.0197 Temp = 312.0972
	+PotEng = -3979.3549 E_bond = 0.0436 E_angle = 4.2183
	+E_dihed = 2.9994 E_impro = 0.0000 E_vdwl = 733.6119
	+E_coul = 14930.1106 E_long = -19650.3388 Press = -578.3384
	+Volume = 11047.6607
	+SHAKE stats (type/ave/delta) on step 41000
	+ 2 1.08992 1.11256e-06
	+ 4 0.944933 0
	+ 5 0.99993 7.27512e-06
	+ 6 109.47 0.000690934
	+---------------- Step 41000 ----- CPU = 114.3167 (sec) ----------------
	+TotEng = -3384.2211 KinEng = 631.1231 Temp = 291.3698
	+PotEng = -4015.3442 E_bond = 0.6045 E_angle = 1.1257
	+E_dihed = 1.4672 E_impro = 0.0000 E_vdwl = 752.6557
	+E_coul = 14878.4934 E_long = -19649.6908 Press = -317.1641
	+Volume = 10800.2602
	+SHAKE stats (type/ave/delta) on step 42000
	+ 2 1.08993 6.81004e-07
	+ 4 0.944936 0
	+ 5 0.999933 7.76801e-06
	+ 6 109.47 0.000556266
	+---------------- Step 42000 ----- CPU = 117.0391 (sec) ----------------
	+TotEng = -3358.6852 KinEng = 626.8848 Temp = 289.4131
	+PotEng = -3985.5700 E_bond = 0.2024 E_angle = 4.4950
	+E_dihed = 0.3259 E_impro = 0.0000 E_vdwl = 764.3603
	+E_coul = 14894.1019 E_long = -19649.0555 Press = 78.7524
	+Volume = 11004.1719
	+SHAKE stats (type/ave/delta) on step 43000
	+ 2 1.09008 3.08005e-07
	+ 4 0.945073 0
	+ 5 1.00008 4.52546e-06
	+ 6 109.47 0.000434336
	+---------------- Step 43000 ----- CPU = 119.8131 (sec) ----------------
	+TotEng = -3345.7249 KinEng = 654.7836 Temp = 302.2931
	+PotEng = -4000.5085 E_bond = 0.0409 E_angle = 2.4010
	+E_dihed = 2.1471 E_impro = 0.0000 E_vdwl = 796.6377
	+E_coul = 14847.6065 E_long = -19649.3416 Press = 537.6770
	+Volume = 10913.0090
	+SHAKE stats (type/ave/delta) on step 44000
	+ 2 1.09008 1.36584e-06
	+ 4 0.945066 0
	+ 5 1.00007 1.18073e-05
	+ 6 109.47 0.000969058
	+---------------- Step 44000 ----- CPU = 122.5705 (sec) ----------------
	+TotEng = -3399.1599 KinEng = 619.0868 Temp = 285.8130
	+PotEng = -4018.2467 E_bond = 0.2303 E_angle = 4.2294
	+E_dihed = 1.1526 E_impro = 0.0000 E_vdwl = 828.3768
	+E_coul = 14799.1394 E_long = -19651.3753 Press = 1196.3314
	+Volume = 10780.7881
	+SHAKE stats (type/ave/delta) on step 45000
	+ 2 1.09001 6.26693e-07
	+ 4 0.945006 0
	+ 5 1.00001 5.25906e-06
	+ 6 109.47 0.000520095
	+---------------- Step 45000 ----- CPU = 125.4078 (sec) ----------------
	+TotEng = -3304.3671 KinEng = 649.1222 Temp = 299.6794
	+PotEng = -3953.4893 E_bond = 0.6637 E_angle = 4.4704
	+E_dihed = 1.4889 E_impro = 0.0000 E_vdwl = 721.9330
	+E_coul = 14967.6276 E_long = -19649.6729 Press = -562.2744
	+Volume = 11029.3559
	+SHAKE stats (type/ave/delta) on step 46000
	+ 2 1.08993 2.05517e-06
	+ 4 0.944941 1.66533e-15
	+ 5 0.999938 4.82683e-06
	+ 6 109.47 0.000478335
	+---------------- Step 46000 ----- CPU = 128.1250 (sec) ----------------
	+TotEng = -3353.1232 KinEng = 611.0273 Temp = 282.0922
	+PotEng = -3964.1506 E_bond = 0.1752 E_angle = 4.1814
	+E_dihed = 0.1173 E_impro = 0.0000 E_vdwl = 759.9704
	+E_coul = 14920.1018 E_long = -19648.6967 Press = -219.0682
	+Volume = 11239.7337
	+SHAKE stats (type/ave/delta) on step 47000
	+ 2 1.08999 5.68544e-07
	+ 4 0.944993 0
	+ 5 0.999994 6.47624e-06
	+ 6 109.47 0.000533807
	+---------------- Step 47000 ----- CPU = 130.9137 (sec) ----------------
	+TotEng = -3349.4226 KinEng = 641.2903 Temp = 296.0637
	+PotEng = -3990.7129 E_bond = 0.3184 E_angle = 5.4203
	+E_dihed = 0.0335 E_impro = 0.0000 E_vdwl = 824.6761
	+E_coul = 14829.0748 E_long = -19650.2360 Press = 1236.0102
	+Volume = 10795.1706
	+SHAKE stats (type/ave/delta) on step 48000
	+ 2 1.09006 4.03585e-06
	+ 4 0.945049 0
	+ 5 1.00005 6.80503e-06
	+ 6 109.47 0.000542252
	+---------------- Step 48000 ----- CPU = 133.6645 (sec) ----------------
	+TotEng = -3341.1105 KinEng = 633.7689 Temp = 292.5913
	+PotEng = -3974.8793 E_bond = 0.1186 E_angle = 2.3109
	+E_dihed = 0.3743 E_impro = 0.0000 E_vdwl = 779.4490
	+E_coul = 14893.7042 E_long = -19650.8364 Press = -111.4783
	+Volume = 11123.6991
	+SHAKE stats (type/ave/delta) on step 49000
	+ 2 1.09006 2.40959e-07
	+ 4 0.945052 0
	+ 5 1.00006 4.69122e-06
	+ 6 109.47 0.000358664
	+---------------- Step 49000 ----- CPU = 136.4141 (sec) ----------------
	+TotEng = -3411.4197 KinEng = 640.8757 Temp = 295.8722
	+PotEng = -4052.2953 E_bond = 0.7926 E_angle = 3.3549
	+E_dihed = 0.0558 E_impro = 0.0000 E_vdwl = 790.6068
	+E_coul = 14803.5629 E_long = -19650.6684 Press = -275.9105
	+Volume = 11093.5370
	+SHAKE stats (type/ave/delta) on step 50000
	+ 2 1.08998 1.05948e-05
	+ 4 0.944986 0
	+ 5 0.999986 1.33278e-05
	+ 6 109.47 0.00114061
	+---------------- Step 50000 ----- CPU = 139.1352 (sec) ----------------
	+TotEng = -3312.1277 KinEng = 675.6043 Temp = 311.9054
	+PotEng = -3987.7320 E_bond = 0.9279 E_angle = 1.9885
	+E_dihed = 0.2728 E_impro = 0.0000 E_vdwl = 774.2190
	+E_coul = 14884.8654 E_long = -19650.0055 Press = 343.0839
	+Volume = 11049.2536
	+SHAKE stats (type/ave/delta) on step 51000
	+ 2 1.09007 2.22981e-06
	+ 4 0.945063 0
	+ 5 1.00007 7.85451e-06
	+ 6 109.47 0.000500539
	+---------------- Step 51000 ----- CPU = 141.8967 (sec) ----------------
	+TotEng = -3365.2623 KinEng = 638.5262 Temp = 294.7876
	+PotEng = -4003.7884 E_bond = 0.4405 E_angle = 3.5182
	+E_dihed = 0.2514 E_impro = 0.0000 E_vdwl = 749.3703
	+E_coul = 14893.2972 E_long = -19650.6660 Press = -531.0686
	+Volume = 11057.3657
	+SHAKE stats (type/ave/delta) on step 52000
	+ 2 1.09001 1.22166e-06
	+ 4 0.945009 0
	+ 5 1.00001 5.0169e-06
	+ 6 109.47 0.000412033
	+---------------- Step 52000 ----- CPU = 144.6637 (sec) ----------------
	+TotEng = -3335.9061 KinEng = 652.6648 Temp = 301.3149
	+PotEng = -3988.5709 E_bond = 0.7313 E_angle = 3.8341
	+E_dihed = 0.3489 E_impro = 0.0000 E_vdwl = 768.7203
	+E_coul = 14889.7335 E_long = -19651.9390 Press = -369.7171
	+Volume = 11212.7909
	+SHAKE stats (type/ave/delta) on step 53000
	+ 2 1.08998 1.85176e-06
	+ 4 0.944979 0
	+ 5 0.999978 7.26929e-06
	+ 6 109.47 0.0007596
	+---------------- Step 53000 ----- CPU = 147.4599 (sec) ----------------
	+TotEng = -3336.3387 KinEng = 640.4052 Temp = 295.6550
	+PotEng = -3976.7439 E_bond = 0.4760 E_angle = 3.9729
	+E_dihed = 0.3578 E_impro = 0.0000 E_vdwl = 765.1925
	+E_coul = 14903.4203 E_long = -19650.1635 Press = 91.8856
	+Volume = 10971.4456
	+SHAKE stats (type/ave/delta) on step 54000
	+ 2 1.09 9.9329e-08
	+ 4 0.944996 0
	+ 5 0.999997 3.49847e-06
	+ 6 109.47 0.00037444
	+---------------- Step 54000 ----- CPU = 150.2394 (sec) ----------------
	+TotEng = -3340.5054 KinEng = 645.4296 Temp = 297.9747
	+PotEng = -3985.9351 E_bond = 0.5807 E_angle = 6.2144
	+E_dihed = 0.3612 E_impro = 0.0000 E_vdwl = 723.1469
	+E_coul = 14930.8272 E_long = -19647.0655 Press = -457.8876
	+Volume = 10887.7486
	+SHAKE stats (type/ave/delta) on step 55000
	+ 2 1.08998 1.81723e-07
	+ 4 0.944983 0
	+ 5 0.999983 4.02764e-06
	+ 6 109.47 0.000381373
	+---------------- Step 55000 ----- CPU = 153.1333 (sec) ----------------
	+TotEng = -3405.6299 KinEng = 643.1156 Temp = 296.9064
	+PotEng = -4048.7455 E_bond = 0.3215 E_angle = 2.8723
	+E_dihed = 0.7979 E_impro = 0.0000 E_vdwl = 786.0754
	+E_coul = 14807.6695 E_long = -19646.4821 Press = 300.6264
	+Volume = 10693.8232
	+SHAKE stats (type/ave/delta) on step 56000
	+ 2 1.09009 2.33037e-06
	+ 4 0.945081 0
	+ 5 1.00009 5.51821e-06
	+ 6 109.47 0.000527244
	+---------------- Step 56000 ----- CPU = 155.9854 (sec) ----------------
	+TotEng = -3369.4841 KinEng = 672.6676 Temp = 310.5496
	+PotEng = -4042.1517 E_bond = 0.3457 E_angle = 6.6238
	+E_dihed = 0.3432 E_impro = 0.0000 E_vdwl = 799.6607
	+E_coul = 14803.3686 E_long = -19652.4937 Press = 260.4162
	+Volume = 10882.8504
	+SHAKE stats (type/ave/delta) on step 57000
	+ 2 1.09003 7.08907e-06
	+ 4 0.945022 0
	+ 5 1.00003 1.07341e-05
	+ 6 109.47 0.000961811
	+---------------- Step 57000 ----- CPU = 158.7541 (sec) ----------------
	+TotEng = -3401.9455 KinEng = 613.8195 Temp = 283.3813
	+PotEng = -4015.7649 E_bond = 0.0560 E_angle = 4.5455
	+E_dihed = 1.0017 E_impro = 0.0000 E_vdwl = 759.1824
	+E_coul = 14866.4698 E_long = -19647.0204 Press = -414.7567
	+Volume = 10868.2134
	+SHAKE stats (type/ave/delta) on step 58000
	+ 2 1.09001 1.34464e-06
	+ 4 0.945011 0
	+ 5 1.00001 4.5353e-06
	+ 6 109.47 0.000419393
	+---------------- Step 58000 ----- CPU = 161.4828 (sec) ----------------
	+TotEng = -3334.6523 KinEng = 657.2159 Temp = 303.4160
	+PotEng = -3991.8682 E_bond = 0.3683 E_angle = 5.0603
	+E_dihed = 0.4007 E_impro = 0.0000 E_vdwl = 766.1305
	+E_coul = 14885.4475 E_long = -19649.2755 Press = 264.8077
	+Volume = 10801.7494
	+SHAKE stats (type/ave/delta) on step 59000
	+ 2 1.08998 2.6371e-06
	+ 4 0.944984 0
	+ 5 0.999984 8.61913e-06
	+ 6 109.47 0.000711849
	+---------------- Step 59000 ----- CPU = 164.1886 (sec) ----------------
	+TotEng = -3352.1514 KinEng = 673.3442 Temp = 310.8620
	+PotEng = -4025.4956 E_bond = 1.1187 E_angle = 4.4134
	+E_dihed = 0.1274 E_impro = 0.0000 E_vdwl = 757.5208
	+E_coul = 14860.2975 E_long = -19648.9733 Press = -352.2329
	+Volume = 10919.8886
	+SHAKE stats (type/ave/delta) on step 60000
	+ 2 1.08994 1.11807e-06
	+ 4 0.944946 0
	+ 5 0.999944 6.34293e-06
	+ 6 109.47 0.000482486
	+---------------- Step 60000 ----- CPU = 166.9628 (sec) ----------------
	+TotEng = -3403.4621 KinEng = 656.6099 Temp = 303.1363
	+PotEng = -4060.0720 E_bond = 0.7644 E_angle = 6.4483
	+E_dihed = 0.1281 E_impro = 0.0000 E_vdwl = 730.5979
	+E_coul = 14850.1487 E_long = -19648.1594 Press = -1326.5799
	+Volume = 10861.1991
	+SHAKE stats (type/ave/delta) on step 61000
	+ 2 1.08999 1.3739e-06
	+ 4 0.944995 0
	+ 5 0.999996 4.37125e-06
	+ 6 109.47 0.000495802
	+---------------- Step 61000 ----- CPU = 169.7070 (sec) ----------------
	+TotEng = -3339.5824 KinEng = 676.1225 Temp = 312.1446
	+PotEng = -4015.7049 E_bond = 1.7776 E_angle = 3.9823
	+E_dihed = 1.5628 E_impro = 0.0000 E_vdwl = 738.7802
	+E_coul = 14887.0257 E_long = -19648.8335 Press = -803.2902
	+Volume = 11166.0920
	+SHAKE stats (type/ave/delta) on step 62000
	+ 2 1.08998 8.63545e-06
	+ 4 0.944986 0
	+ 5 0.999988 1.17201e-05
	+ 6 109.47 0.000802742
	+---------------- Step 62000 ----- CPU = 172.4633 (sec) ----------------
	+TotEng = -3329.7173 KinEng = 625.9720 Temp = 288.9917
	+PotEng = -3955.6893 E_bond = 1.0235 E_angle = 4.6517
	+E_dihed = 2.3090 E_impro = 0.0000 E_vdwl = 760.1917
	+E_coul = 14926.1870 E_long = -19650.0522 Press = 343.9202
	+Volume = 10843.6940
	+SHAKE stats (type/ave/delta) on step 63000
	+ 2 1.09006 1.01378e-06
	+ 4 0.945052 0
	+ 5 1.00006 5.68299e-06
	+ 6 109.47 0.000482124
	+---------------- Step 63000 ----- CPU = 175.2352 (sec) ----------------
	+TotEng = -3351.7897 KinEng = 627.7098 Temp = 289.7940
	+PotEng = -3979.4995 E_bond = 0.0689 E_angle = 6.7832
	+E_dihed = 1.4130 E_impro = 0.0000 E_vdwl = 735.1621
	+E_coul = 14925.8926 E_long = -19648.8192 Press = -573.5825
	+Volume = 11120.8863
	+SHAKE stats (type/ave/delta) on step 64000
	+ 2 1.08985 2.47878e-06
	+ 4 0.944868 0
	+ 5 0.999859 7.35009e-06
	+ 6 109.47 0.000583056
	+---------------- Step 64000 ----- CPU = 178.0067 (sec) ----------------
	+TotEng = -3422.1245 KinEng = 617.6704 Temp = 285.1591
	+PotEng = -4039.7948 E_bond = 0.7751 E_angle = 5.5551
	+E_dihed = 0.3788 E_impro = 0.0000 E_vdwl = 783.9118
	+E_coul = 14819.0933 E_long = -19649.5089 Press = -134.0516
	+Volume = 10931.4492
	+SHAKE stats (type/ave/delta) on step 65000
	+ 2 1.0901 2.0292e-06
	+ 4 0.945082 0
	+ 5 1.00009 4.9816e-06
	+ 6 109.47 0.000444053
	+---------------- Step 65000 ----- CPU = 180.7697 (sec) ----------------
	+TotEng = -3352.2905 KinEng = 664.5268 Temp = 306.7913
	+PotEng = -4016.8173 E_bond = 0.1004 E_angle = 6.0405
	+E_dihed = 1.7117 E_impro = 0.0000 E_vdwl = 799.6023
	+E_coul = 14826.6807 E_long = -19650.9529 Press = 382.5095
	+Volume = 10978.6672
	+SHAKE stats (type/ave/delta) on step 66000
	+ 2 1.09002 1.35008e-06
	+ 4 0.945014 0
	+ 5 1.00002 5.79912e-06
	+ 6 109.47 0.000428684
	+---------------- Step 66000 ----- CPU = 183.5686 (sec) ----------------
	+TotEng = -3337.3416 KinEng = 644.3466 Temp = 297.4747
	+PotEng = -3981.6882 E_bond = 1.6365 E_angle = 5.3221
	+E_dihed = 0.3346 E_impro = 0.0000 E_vdwl = 738.0531
	+E_coul = 14923.2956 E_long = -19650.3300 Press = -440.9620
	+Volume = 10960.1140
	+SHAKE stats (type/ave/delta) on step 67000
	+ 2 1.0901 1.84866e-06
	+ 4 0.945092 1.11022e-15
	+ 5 1.0001 6.80596e-06
	+ 6 109.47 0.000709576
	+---------------- Step 67000 ----- CPU = 186.2815 (sec) ----------------
	+TotEng = -3326.2489 KinEng = 651.5706 Temp = 300.8098
	+PotEng = -3977.8195 E_bond = 0.3425 E_angle = 4.5305
	+E_dihed = 0.4101 E_impro = 0.0000 E_vdwl = 721.2772
	+E_coul = 14944.4772 E_long = -19648.8569 Press = -1172.6034
	+Volume = 11265.5303
	+SHAKE stats (type/ave/delta) on step 68000
	+ 2 1.08995 1.20486e-05
	+ 4 0.944957 0
	+ 5 0.999955 1.74881e-05
	+ 6 109.47 0.00133745
	+---------------- Step 68000 ----- CPU = 188.9173 (sec) ----------------
	+TotEng = -3322.2759 KinEng = 664.1246 Temp = 306.6056
	+PotEng = -3986.4005 E_bond = 0.8314 E_angle = 5.7108
	+E_dihed = 0.1868 E_impro = 0.0000 E_vdwl = 759.2311
	+E_coul = 14896.7283 E_long = -19649.0889 Press = -413.7660
	+Volume = 11161.3038
	+SHAKE stats (type/ave/delta) on step 69000
	+ 2 1.0901 1.12229e-06
	+ 4 0.945083 0
	+ 5 1.00009 6.05895e-06
	+ 6 109.47 0.000461528
	+---------------- Step 69000 ----- CPU = 191.5029 (sec) ----------------
	+TotEng = -3310.2635 KinEng = 658.5356 Temp = 304.0253
	+PotEng = -3968.7991 E_bond = 0.3995 E_angle = 3.1216
	+E_dihed = 0.9594 E_impro = 0.0000 E_vdwl = 831.1497
	+E_coul = 14842.7730 E_long = -19647.2024 Press = 1103.4980
	+Volume = 11258.0019
	+SHAKE stats (type/ave/delta) on step 70000
	+ 2 1.08994 3.30997e-07
	+ 4 0.94495 0
	+ 5 0.999948 5.20316e-06
	+ 6 109.47 0.00041032
	+---------------- Step 70000 ----- CPU = 194.0753 (sec) ----------------
	+TotEng = -3346.2031 KinEng = 632.0275 Temp = 291.7874
	+PotEng = -3978.2307 E_bond = 0.7190 E_angle = 7.8441
	+E_dihed = 0.9343 E_impro = 0.0000 E_vdwl = 832.8158
	+E_coul = 14828.0626 E_long = -19648.6064 Press = 1377.4062
	+Volume = 10967.4799
	+SHAKE stats (type/ave/delta) on step 71000
	+ 2 1.09001 1.9046e-06
	+ 4 0.945013 0
	+ 5 1.00001 5.54404e-06
	+ 6 109.47 0.000522249
	+---------------- Step 71000 ----- CPU = 196.6935 (sec) ----------------
	+TotEng = -3331.1336 KinEng = 644.6519 Temp = 297.6156
	+PotEng = -3975.7855 E_bond = 1.3393 E_angle = 2.6629
	+E_dihed = 2.5579 E_impro = 0.0000 E_vdwl = 793.6739
	+E_coul = 14875.4199 E_long = -19651.4394 Press = 615.0489
	+Volume = 11104.5557
	+SHAKE stats (type/ave/delta) on step 72000
	+ 2 1.08995 4.70208e-07
	+ 4 0.944958 1.77636e-15
	+ 5 0.999956 4.59573e-06
	+ 6 109.47 0.000397022
	+---------------- Step 72000 ----- CPU = 199.2674 (sec) ----------------
	+TotEng = -3395.6234 KinEng = 624.2617 Temp = 288.2021
	+PotEng = -4019.8851 E_bond = 2.2306 E_angle = 4.8013
	+E_dihed = 0.5081 E_impro = 0.0000 E_vdwl = 804.5618
	+E_coul = 14819.5932 E_long = -19651.5803 Press = 110.9540
	+Volume = 11048.2380
	+SHAKE stats (type/ave/delta) on step 73000
	+ 2 1.09006 5.74123e-07
	+ 4 0.94505 0
	+ 5 1.00005 4.59157e-06
	+ 6 109.47 0.000442897
	+---------------- Step 73000 ----- CPU = 201.8455 (sec) ----------------
	+TotEng = -3375.3976 KinEng = 635.0681 Temp = 293.1911
	+PotEng = -4010.4657 E_bond = 1.2603 E_angle = 3.9601
	+E_dihed = 0.9362 E_impro = 0.0000 E_vdwl = 773.1403
	+E_coul = 14862.5740 E_long = -19652.3366 Press = 15.7788
	+Volume = 10978.3906
	+SHAKE stats (type/ave/delta) on step 74000
	+ 2 1.09001 1.58169e-06
	+ 4 0.945007 0
	+ 5 1.00001 5.56244e-06
	+ 6 109.47 0.000403264
	+---------------- Step 74000 ----- CPU = 204.4546 (sec) ----------------
	+TotEng = -3404.9056 KinEng = 619.0375 Temp = 285.7903
	+PotEng = -4023.9430 E_bond = 1.1623 E_angle = 5.0523
	+E_dihed = 0.9719 E_impro = 0.0000 E_vdwl = 727.4856
	+E_coul = 14892.1703 E_long = -19650.7855 Press = -1111.3466
	+Volume = 10820.6651
	+SHAKE stats (type/ave/delta) on step 75000
	+ 2 1.08997 1.11843e-06
	+ 4 0.944974 0
	+ 5 0.999973 6.46982e-06
	+ 6 109.47 0.000561426
	+---------------- Step 75000 ----- CPU = 207.1075 (sec) ----------------
	+TotEng = -3375.5149 KinEng = 651.0587 Temp = 300.5735
	+PotEng = -4026.5736 E_bond = 0.7324 E_angle = 4.5549
	+E_dihed = 0.3556 E_impro = 0.0000 E_vdwl = 777.4752
	+E_coul = 14839.6107 E_long = -19649.3024 Press = -169.1232
	+Volume = 11046.7181
	+SHAKE stats (type/ave/delta) on step 76000
	+ 2 1.09004 2.96396e-06
	+ 4 0.945035 0
	+ 5 1.00004 7.14486e-06
	+ 6 109.47 0.00054432
	+---------------- Step 76000 ----- CPU = 209.7646 (sec) ----------------
	+TotEng = -3320.7692 KinEng = 646.2858 Temp = 298.3700
	+PotEng = -3967.0550 E_bond = 0.0978 E_angle = 3.1155
	+E_dihed = 3.8959 E_impro = 0.0000 E_vdwl = 791.5810
	+E_coul = 14883.8214 E_long = -19649.5667 Press = 789.3415
	+Volume = 10871.3775
	+SHAKE stats (type/ave/delta) on step 77000
	+ 2 1.09013 3.49364e-06
	+ 4 0.945114 0
	+ 5 1.00012 1.01726e-05
	+ 6 109.47 0.00107162
	+---------------- Step 77000 ----- CPU = 212.3838 (sec) ----------------
	+TotEng = -3399.0750 KinEng = 644.7276 Temp = 297.6506
	+PotEng = -4043.8026 E_bond = 0.2817 E_angle = 4.7573
	+E_dihed = 0.7254 E_impro = 0.0000 E_vdwl = 764.9989
	+E_coul = 14834.5958 E_long = -19649.1617 Press = -489.4142
	+Volume = 10976.1488
	+SHAKE stats (type/ave/delta) on step 78000
	+ 2 1.09007 2.33229e-07
	+ 4 0.94506 0
	+ 5 1.00006 3.86704e-06
	+ 6 109.47 0.000371707
	+---------------- Step 78000 ----- CPU = 215.1532 (sec) ----------------
	+TotEng = -3341.8635 KinEng = 654.6427 Temp = 302.2281
	+PotEng = -3996.5062 E_bond = 0.2525 E_angle = 4.2641
	+E_dihed = 0.2330 E_impro = 0.0000 E_vdwl = 719.1003
	+E_coul = 14930.2472 E_long = -19650.6034 Press = -1131.7823
	+Volume = 11084.6477
	+SHAKE stats (type/ave/delta) on step 79000
	+ 2 1.08986 3.0857e-06
	+ 4 0.944876 0
	+ 5 0.999869 6.614e-06
	+ 6 109.47 0.000929532
	+---------------- Step 79000 ----- CPU = 217.8673 (sec) ----------------
	+TotEng = -3327.4969 KinEng = 659.0076 Temp = 304.2432
	+PotEng = -3986.5046 E_bond = 0.1078 E_angle = 3.7164
	+E_dihed = 0.8828 E_impro = 0.0000 E_vdwl = 748.1390
	+E_coul = 14909.8828 E_long = -19649.2334 Press = -161.5742
	+Volume = 10868.5843
	+SHAKE stats (type/ave/delta) on step 80000
	+ 2 1.09003 1.55905e-06
	+ 4 0.94503 0
	+ 5 1.00003 1.00091e-05
	+ 6 109.47 0.00123386
	+---------------- Step 80000 ----- CPU = 220.4571 (sec) ----------------
	+TotEng = -3390.1904 KinEng = 641.6400 Temp = 296.2251
	+PotEng = -4031.8304 E_bond = 0.1823 E_angle = 5.3298
	+E_dihed = 0.3127 E_impro = 0.0000 E_vdwl = 783.4052
	+E_coul = 14830.6922 E_long = -19651.7525 Press = 164.4978
	+Volume = 10824.6903
	+SHAKE stats (type/ave/delta) on step 81000
	+ 2 1.08985 5.32828e-06
	+ 4 0.944867 1.66533e-15
	+ 5 0.999861 1.30183e-05
	+ 6 109.47 0.00131354
	+---------------- Step 81000 ----- CPU = 223.0517 (sec) ----------------
	+TotEng = -3344.8185 KinEng = 682.1917 Temp = 314.9466
	+PotEng = -4027.0103 E_bond = 0.2841 E_angle = 5.8990
	+E_dihed = 0.5632 E_impro = 0.0000 E_vdwl = 749.3817
	+E_coul = 14866.9352 E_long = -19650.0734 Press = -703.7376
	+Volume = 11061.5178
	+SHAKE stats (type/ave/delta) on step 82000
	+ 2 1.08991 1.66531e-06
	+ 4 0.944923 0
	+ 5 0.99992 8.10245e-06
	+ 6 109.47 0.000739285
	+---------------- Step 82000 ----- CPU = 225.6077 (sec) ----------------
	+TotEng = -3413.7572 KinEng = 623.9480 Temp = 288.0573
	+PotEng = -4037.7052 E_bond = 0.5788 E_angle = 3.9834
	+E_dihed = 0.7769 E_impro = 0.0000 E_vdwl = 802.8181
	+E_coul = 14802.1581 E_long = -19648.0205 Press = 336.9323
	+Volume = 11014.8279
	+SHAKE stats (type/ave/delta) on step 83000
	+ 2 1.08996 1.99787e-06
	+ 4 0.944965 0
	+ 5 0.999964 7.61539e-06
	+ 6 109.47 0.00077911
	+---------------- Step 83000 ----- CPU = 228.2373 (sec) ----------------
	+TotEng = -3385.7105 KinEng = 640.4014 Temp = 295.6533
	+PotEng = -4026.1119 E_bond = 0.5074 E_angle = 3.5262
	+E_dihed = 0.2209 E_impro = 0.0000 E_vdwl = 776.0897
	+E_coul = 14843.9253 E_long = -19650.3814 Press = -187.7853
	+Volume = 11014.5107
	+SHAKE stats (type/ave/delta) on step 84000
	+ 2 1.08999 3.41691e-06
	+ 4 0.944988 0
	+ 5 0.999988 5.45616e-06
	+ 6 109.47 0.000673308
	+---------------- Step 84000 ----- CPU = 230.8249 (sec) ----------------
	+TotEng = -3333.7005 KinEng = 675.1701 Temp = 311.7049
	+PotEng = -4008.8706 E_bond = 0.3270 E_angle = 5.7415
	+E_dihed = 0.2927 E_impro = 0.0000 E_vdwl = 824.3487
	+E_coul = 14810.7696 E_long = -19650.3501 Press = 1431.1758
	+Volume = 10850.6458
	+SHAKE stats (type/ave/delta) on step 85000
	+ 2 1.09007 2.08285e-06
	+ 4 0.945057 0
	+ 5 1.00006 7.79973e-06
	+ 6 109.47 0.000814066
	+---------------- Step 85000 ----- CPU = 233.4651 (sec) ----------------
	+TotEng = -3339.4384 KinEng = 637.0556 Temp = 294.1087
	+PotEng = -3976.4941 E_bond = 0.2638 E_angle = 6.7693
	+E_dihed = 1.8531 E_impro = 0.0000 E_vdwl = 737.7235
	+E_coul = 14928.4301 E_long = -19651.5338 Press = -458.3754
	+Volume = 10955.5653
	+SHAKE stats (type/ave/delta) on step 86000
	+ 2 1.08989 2.25145e-06
	+ 4 0.944908 0
	+ 5 0.999903 8.92488e-06
	+ 6 109.47 0.000742735
	+---------------- Step 86000 ----- CPU = 236.1279 (sec) ----------------
	+TotEng = -3334.2700 KinEng = 676.7507 Temp = 312.4346
	+PotEng = -4011.0207 E_bond = 0.1767 E_angle = 7.3768
	+E_dihed = 0.3681 E_impro = 0.0000 E_vdwl = 769.9712
	+E_coul = 14860.7620 E_long = -19649.6755 Press = 320.1893
	+Volume = 10738.9411
	+SHAKE stats (type/ave/delta) on step 87000
	+ 2 1.09009 7.97396e-07
	+ 4 0.945075 0
	+ 5 1.00008 4.45234e-06
	+ 6 109.47 0.000486962
	+---------------- Step 87000 ----- CPU = 238.7525 (sec) ----------------
	+TotEng = -3366.4988 KinEng = 657.8408 Temp = 303.7045
	+PotEng = -4024.3396 E_bond = 0.2016 E_angle = 8.3934
	+E_dihed = 0.5279 E_impro = 0.0000 E_vdwl = 795.6235
	+E_coul = 14821.3625 E_long = -19650.4485 Press = 416.8731
	+Volume = 10881.0791
	+SHAKE stats (type/ave/delta) on step 88000
	+ 2 1.08994 2.87012e-07
	+ 4 0.94495 1.66533e-15
	+ 5 0.999948 4.52961e-06
	+ 6 109.47 0.000379924
	+---------------- Step 88000 ----- CPU = 241.4091 (sec) ----------------
	+TotEng = -3316.4283 KinEng = 658.6530 Temp = 304.0795
	+PotEng = -3975.0813 E_bond = 1.0821 E_angle = 4.1528
	+E_dihed = 1.3078 E_impro = 0.0000 E_vdwl = 796.2316
	+E_coul = 14872.9922 E_long = -19650.8477 Press = 816.6010
	+Volume = 10909.9825
	+SHAKE stats (type/ave/delta) on step 89000
	+ 2 1.09 1.31621e-07
	+ 4 0.944998 0
	+ 5 0.999999 4.45821e-06
	+ 6 109.47 0.000369389
	+---------------- Step 89000 ----- CPU = 244.2451 (sec) ----------------
	+TotEng = -3362.4462 KinEng = 670.9896 Temp = 309.7749
	+PotEng = -4033.4358 E_bond = 0.0998 E_angle = 5.1461
	+E_dihed = 1.0669 E_impro = 0.0000 E_vdwl = 812.5294
	+E_coul = 14800.3927 E_long = -19652.6706 Press = 588.5420
	+Volume = 10922.7440
	+SHAKE stats (type/ave/delta) on step 90000
	+ 2 1.09015 1.23839e-06
	+ 4 0.945141 0
	+ 5 1.00014 1.55069e-05
	+ 6 109.47 0.00125161
	+---------------- Step 90000 ----- CPU = 247.0551 (sec) ----------------
	+TotEng = -3289.4824 KinEng = 687.4961 Temp = 317.3955
	+PotEng = -3976.9785 E_bond = 0.6402 E_angle = 4.2373
	+E_dihed = 0.2454 E_impro = 0.0000 E_vdwl = 761.4551
	+E_coul = 14904.3831 E_long = -19647.9396 Press = 439.9040
	+Volume = 10702.9545
	+SHAKE stats (type/ave/delta) on step 91000
	+ 2 1.08996 1.3343e-06
	+ 4 0.944965 0
	+ 5 0.999965 7.71497e-06
	+ 6 109.47 0.000729887
	+---------------- Step 91000 ----- CPU = 249.7563 (sec) ----------------
	+TotEng = -3292.3758 KinEng = 650.5939 Temp = 300.3589
	+PotEng = -3942.9697 E_bond = 0.5233 E_angle = 3.1626
	+E_dihed = 0.6410 E_impro = 0.0000 E_vdwl = 718.5632
	+E_coul = 14984.2545 E_long = -19650.1144 Press = -797.2293
	+Volume = 11139.1372
	+SHAKE stats (type/ave/delta) on step 92000
	+ 2 1.09017 1.8182e-07
	+ 4 0.945147 0
	+ 5 1.00016 3.689e-06
	+ 6 109.47 0.000360009
	+---------------- Step 92000 ----- CPU = 252.4948 (sec) ----------------
	+TotEng = -3309.5845 KinEng = 654.1142 Temp = 301.9841
	+PotEng = -3963.6987 E_bond = 2.6298 E_angle = 3.8662
	+E_dihed = 1.3945 E_impro = 0.0000 E_vdwl = 728.0678
	+E_coul = 14947.5399 E_long = -19647.1968 Press = -530.6426
	+Volume = 11011.2537
	+SHAKE stats (type/ave/delta) on step 93000
	+ 2 1.08996 2.07673e-06
	+ 4 0.94497 0
	+ 5 0.999967 8.42403e-06
	+ 6 109.47 0.000675949
	+---------------- Step 93000 ----- CPU = 255.2491 (sec) ----------------
	+TotEng = -3307.9933 KinEng = 666.4253 Temp = 307.6677
	+PotEng = -3974.4187 E_bond = 2.8808 E_angle = 5.8976
	+E_dihed = 0.3081 E_impro = 0.0000 E_vdwl = 773.0455
	+E_coul = 14893.8828 E_long = -19650.4335 Press = 543.5310
	+Volume = 10819.5070
	+SHAKE stats (type/ave/delta) on step 94000
	+ 2 1.08993 2.81052e-08
	+ 4 0.944942 0
	+ 5 0.999939 3.58911e-06
	+ 6 109.47 0.000403773
	+---------------- Step 94000 ----- CPU = 257.9866 (sec) ----------------
	+TotEng = -3331.2867 KinEng = 666.2858 Temp = 307.6033
	+PotEng = -3997.5726 E_bond = 1.3063 E_angle = 3.5352
	+E_dihed = 0.5311 E_impro = 0.0000 E_vdwl = 780.0856
	+E_coul = 14868.5061 E_long = -19651.5369 Press = 187.2597
	+Volume = 10967.0267
	+SHAKE stats (type/ave/delta) on step 95000
	+ 2 1.08995 2.33126e-06
	+ 4 0.944958 0
	+ 5 0.999956 5.38984e-06
	+ 6 109.47 0.000727539
	+---------------- Step 95000 ----- CPU = 260.7930 (sec) ----------------
	+TotEng = -3366.8314 KinEng = 619.6494 Temp = 286.0727
	+PotEng = -3986.4808 E_bond = 0.1195 E_angle = 5.1707
	+E_dihed = 0.3213 E_impro = 0.0000 E_vdwl = 777.8304
	+E_coul = 14878.7924 E_long = -19648.7152 Press = 75.4756
	+Volume = 11017.5955
	+SHAKE stats (type/ave/delta) on step 96000
	+ 2 1.08995 1.59182e-06
	+ 4 0.944955 0
	+ 5 0.999953 7.74825e-06
	+ 6 109.47 0.000509144
	+---------------- Step 96000 ----- CPU = 263.5767 (sec) ----------------
	+TotEng = -3317.6784 KinEng = 655.7333 Temp = 302.7316
	+PotEng = -3973.4117 E_bond = 0.3252 E_angle = 3.9222
	+E_dihed = 0.4805 E_impro = 0.0000 E_vdwl = 753.3976
	+E_coul = 14917.1777 E_long = -19648.7149 Press = 77.4415
	+Volume = 10772.0672
	+SHAKE stats (type/ave/delta) on step 97000
	+ 2 1.08996 1.7617e-06
	+ 4 0.944965 0
	+ 5 0.999964 6.20556e-06
	+ 6 109.47 0.000553485
	+---------------- Step 97000 ----- CPU = 266.4116 (sec) ----------------
	+TotEng = -3415.0372 KinEng = 612.6950 Temp = 282.8621
	+PotEng = -4027.7322 E_bond = 0.1009 E_angle = 5.0481
	+E_dihed = 0.3800 E_impro = 0.0000 E_vdwl = 756.8370
	+E_coul = 14862.2928 E_long = -19652.3910 Press = -349.4189
	+Volume = 10846.4670
	+SHAKE stats (type/ave/delta) on step 98000
	+ 2 1.09004 1.84167e-06
	+ 4 0.945036 0
	+ 5 1.00004 1.00141e-05
	+ 6 109.47 0.000739308
	+---------------- Step 98000 ----- CPU = 269.1871 (sec) ----------------
	+TotEng = -3323.7702 KinEng = 672.8329 Temp = 310.6259
	+PotEng = -3996.6031 E_bond = 0.0655 E_angle = 5.3906
	+E_dihed = 0.4552 E_impro = 0.0000 E_vdwl = 809.5441
	+E_coul = 14835.7894 E_long = -19647.8480 Press = 810.1216
	+Volume = 10944.0980
	+SHAKE stats (type/ave/delta) on step 99000
	+ 2 1.09009 7.99975e-06
	+ 4 0.945075 0
	+ 5 1.00008 9.28958e-06
	+ 6 109.47 0.000968628
	+---------------- Step 99000 ----- CPU = 272.0649 (sec) ----------------
	+TotEng = -3367.8679 KinEng = 642.1935 Temp = 296.4807
	+PotEng = -4010.0614 E_bond = 0.0741 E_angle = 3.8724
	+E_dihed = 0.8687 E_impro = 0.0000 E_vdwl = 830.1128
	+E_coul = 14808.3920 E_long = -19653.3814 Press = 1691.8501
	+Volume = 10695.4048
	+SHAKE stats (type/ave/delta) on step 100000
	+ 2 1.09002 2.5552e-06
	+ 4 0.945017 0
	+ 5 1.00002 9.85104e-06
	+ 6 109.47 0.000677927
	+---------------- Step 100000 ----- CPU = 275.1335 (sec) ----------------
	+TotEng = -3347.2113 KinEng = 638.4597 Temp = 294.7569
	+PotEng = -3985.6710 E_bond = 0.1907 E_angle = 3.8699
	+E_dihed = 0.5415 E_impro = 0.0000 E_vdwl = 786.1456
	+E_coul = 14873.1907 E_long = -19649.6095 Press = 542.5511
	+Volume = 10891.0239
	+Loop time of 275.134 on 8 procs for 100000 steps with 1090 atoms
	+
	+Pair time (%) = 133.072 (48.3664)
	+Bond time (%) = 0.376777 (0.136943)
	+Kspce time (%) = 51.7461 (18.8076)
	+Neigh time (%) = 19.3587 (7.03613)
	+Comm time (%) = 22.9204 (8.33065)
	+Outpt time (%) = 0.00563866 (0.00204943)
	+Other time (%) = 47.6536 (17.3202)
	+
	+FFT time (% of Kspce) = 11.4655 (22.1572)
	+FFT Gflps 3d (1d only) = 4.78288 35.047
	+
	+Nlocal: 136.25 ave 144 max 127 min
	+Histogram: 1 1 1 0 0 1 0 1 1 2
	+Nghost: 4191.38 ave 4250 max 4155 min
	+Histogram: 3 1 0 0 0 1 2 0 0 1
	+Neighs: 49289.1 ave 56714 max 43866 min
	+Histogram: 3 0 0 1 1 0 1 0 1 1
	+
	+Total # of neighbors = 394313
	+Ave neighs/atom = 361.755
	+Ave special neighs/atom = 2.05872
	+Neighbor list builds = 8278
	+Dangerous builds = 1394
	+reset_timestep 0
	+
	+
	+variable dlambda equal 1.0
	+variable minusdl equal -1.0
	+variable dq1 equal 0.145v_dlambda+0.180v_dlambda
	+variable dq2 equal 0.180*v_dlambda
	+variable dq3 equal -0.060*v_dlambda
	+variable dq4 equal 0.040v_dlambda-0.060v_dlambda
	+variable dq5 equal -0.683*v_dlambda
	+variable dq6 equal 0.418*v_dlambda
	+
	+compute cFEP all fep ${temp} pair lj/cut/coul/long/soft lambda 23 78 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 56 78 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6
	+compute cFEP all fep 300 pair lj/cut/coul/long/soft lambda 23 78 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 56 78 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6
	+
	+fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar01.lmp
	+
	+# compute cRDF all rdf 100 1 1
	+# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
	+
	+# compute cMSD all msd
	+# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+
	+dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	+dump dCONF all custom 5000 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 500000
	+PPPM initialization ...
	+ G vector (1/distance) = 0.2677
	+ grid = 12 12 12
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0258522
	+ estimated relative force accuracy = 7.78532e-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 1.09002 2.5552e-06
	+ 4 0.945017 0
	+ 5 1.00002 9.85104e-06
	+ 6 109.47 0.000677927
	+Memory usage per processor = 10.4655 Mbytes
	+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	+TotEng = -3347.1044 KinEng = 638.4597 Temp = 294.7569
	+PotEng = -3985.5641 E_bond = 0.1907 E_angle = 3.8699
	+E_dihed = 0.5415 E_impro = 0.0000 E_vdwl = 786.1456
	+E_coul = 14690.7837 E_long = -19467.0955 Press = 540.1765
	+Volume = 10891.0239
	+SHAKE stats (type/ave/delta) on step 1000
	+ 2 1.08996 4.17833e-06
	+ 4 0.944968 0
	+ 5 0.999966 1.49347e-05
	+ 6 109.47 0.00108615
	+---------------- Step 1000 ----- CPU = 2.6616 (sec) ----------------
	+TotEng = -3333.3328 KinEng = 658.0990 Temp = 303.8237
	+PotEng = -3991.4318 E_bond = 0.0586 E_angle = 4.0632
	+E_dihed = 0.9054 E_impro = 0.0000 E_vdwl = 739.0662
	+E_coul = 14731.6591 E_long = -19467.1844 Press = -491.0754
	+Volume = 11053.6188
	+SHAKE stats (type/ave/delta) on step 2000
	+ 2 1.08994 1.7168e-06
	+ 4 0.944944 0
	+ 5 0.99995 1.00847e-05
	+ 6 109.47 0.00132452
	+---------------- Step 2000 ----- CPU = 5.3043 (sec) ----------------
	+TotEng = -3408.6666 KinEng = 637.0695 Temp = 294.1150
	+PotEng = -4045.7360 E_bond = 0.5079 E_angle = 2.1967
	+E_dihed = 0.2680 E_impro = 0.0000 E_vdwl = 780.0197
	+E_coul = 14639.6319 E_long = -19468.3603 Press = 59.9064
	+Volume = 10931.2309
	+SHAKE stats (type/ave/delta) on step 3000
	+ 2 1.08995 6.42201e-07
	+ 4 0.944953 0
	+ 5 0.999951 4.53807e-06
	+ 6 109.47 0.000428823
	+---------------- Step 3000 ----- CPU = 7.9941 (sec) ----------------
	+TotEng = -3339.8082 KinEng = 630.4185 Temp = 291.0445
	+PotEng = -3970.2267 E_bond = 0.9415 E_angle = 7.0859
	+E_dihed = 0.4424 E_impro = 0.0000 E_vdwl = 746.4116
	+E_coul = 14742.7163 E_long = -19467.8244 Press = -522.7457
	+Volume = 11203.1614
	+SHAKE stats (type/ave/delta) on step 4000
	+ 2 1.09002 3.57073e-07
	+ 4 0.945015 3.33067e-16
	+ 5 1.00002 5.11725e-06
	+ 6 109.47 0.000387503
	+---------------- Step 4000 ----- CPU = 10.6396 (sec) ----------------
	+TotEng = -3344.6150 KinEng = 671.4723 Temp = 309.9978
	+PotEng = -4016.0873 E_bond = 0.0330 E_angle = 4.4860
	+E_dihed = 1.3391 E_impro = 0.0000 E_vdwl = 798.3579
	+E_coul = 14647.4858 E_long = -19467.7891 Press = 539.9110
	+Volume = 10936.2614
	+SHAKE stats (type/ave/delta) on step 5000
	+ 2 1.09007 1.46788e-07
	+ 4 0.945058 0
	+ 5 1.00006 3.83097e-06
	+ 6 109.47 0.000381859
	+---------------- Step 5000 ----- CPU = 13.3728 (sec) ----------------
	+TotEng = -3318.8039 KinEng = 669.4403 Temp = 309.0597
	+PotEng = -3988.2442 E_bond = 0.6967 E_angle = 4.2543
	+E_dihed = 1.7272 E_impro = 0.0000 E_vdwl = 792.1349
	+E_coul = 14678.4375 E_long = -19465.4948 Press = 492.5567
	+Volume = 11149.7506
	+SHAKE stats (type/ave/delta) on step 6000
	+ 2 1.09001 1.6642e-06
	+ 4 0.945009 0
	+ 5 1.00001 7.60085e-06
	+ 6 109.47 0.000613536
	+---------------- Step 6000 ----- CPU = 16.1250 (sec) ----------------
	+TotEng = -3334.6235 KinEng = 648.9107 Temp = 299.5818
	+PotEng = -3983.5342 E_bond = 0.5719 E_angle = 2.9442
	+E_dihed = 0.2222 E_impro = 0.0000 E_vdwl = 788.0379
	+E_coul = 14693.0670 E_long = -19468.3775 Press = 334.7159
	+Volume = 11121.9733
	+SHAKE stats (type/ave/delta) on step 7000
	+ 2 1.08992 5.90452e-07
	+ 4 0.944931 0
	+ 5 0.999927 4.84936e-06
	+ 6 109.47 0.000515367
	+---------------- Step 7000 ----- CPU = 18.7826 (sec) ----------------
	+TotEng = -3416.4739 KinEng = 627.4760 Temp = 289.6860
	+PotEng = -4043.9498 E_bond = 0.4944 E_angle = 3.5052
	+E_dihed = 0.3046 E_impro = 0.0000 E_vdwl = 835.2107
	+E_coul = 14586.3203 E_long = -19469.7849 Press = 997.5855
	+Volume = 11011.6804
	+SHAKE stats (type/ave/delta) on step 8000
	+ 2 1.08997 9.38795e-07
	+ 4 0.944976 0
	+ 5 0.999974 5.93401e-06
	+ 6 109.47 0.000509424
	+---------------- Step 8000 ----- CPU = 21.4559 (sec) ----------------
	+TotEng = -3257.3740 KinEng = 699.3154 Temp = 322.8521
	+PotEng = -3956.6894 E_bond = 0.9604 E_angle = 2.5130
	+E_dihed = 0.3877 E_impro = 0.0000 E_vdwl = 747.9582
	+E_coul = 14757.1957 E_long = -19465.7044 Press = -163.5635
	+Volume = 10959.3823
	+SHAKE stats (type/ave/delta) on step 9000
	+ 2 1.0901 4.73148e-06
	+ 4 0.945085 0
	+ 5 1.00009 6.7244e-06
	+ 6 109.47 0.00076448
	+---------------- Step 9000 ----- CPU = 24.1876 (sec) ----------------
	+TotEng = -3418.4553 KinEng = 633.1322 Temp = 292.2974
	+PotEng = -4051.5876 E_bond = 0.1606 E_angle = 3.1003
	+E_dihed = 0.3689 E_impro = 0.0000 E_vdwl = 769.3989
	+E_coul = 14642.4800 E_long = -19467.0962 Press = -233.9585
	+Volume = 10834.9989
	+SHAKE stats (type/ave/delta) on step 10000
	+ 2 1.08997 4.43772e-07
	+ 4 0.944971 0
	+ 5 0.99997 3.95396e-06
	+ 6 109.47 0.000426788
	+---------------- Step 10000 ----- CPU = 26.8651 (sec) ----------------
	+TotEng = -3337.3720 KinEng = 651.2491 Temp = 300.6613
	+PotEng = -3988.6211 E_bond = 0.3819 E_angle = 5.6391
	+E_dihed = 0.4007 E_impro = 0.0000 E_vdwl = 760.4030
	+E_coul = 14714.3564 E_long = -19469.8023 Press = 253.7864
	+Volume = 10859.4989
	+SHAKE stats (type/ave/delta) on step 11000
	+ 2 1.08996 1.5143e-07
	+ 4 0.944965 0
	+ 5 0.999963 4.35425e-06
	+ 6 109.47 0.000487019
	+---------------- Step 11000 ----- CPU = 29.5945 (sec) ----------------
	+TotEng = -3319.6507 KinEng = 650.4522 Temp = 300.2934
	+PotEng = -3970.1030 E_bond = 0.6229 E_angle = 3.5882
	+E_dihed = 0.3410 E_impro = 0.0000 E_vdwl = 725.6599
	+E_coul = 14766.3040 E_long = -19466.6189 Press = -117.8539
	+Volume = 10745.0260
	+SHAKE stats (type/ave/delta) on step 12000
	+ 2 1.08998 7.41303e-07
	+ 4 0.944985 0
	+ 5 0.999985 4.38141e-06
	+ 6 109.47 0.000400657
	+---------------- Step 12000 ----- CPU = 32.3074 (sec) ----------------
	+TotEng = -3360.6614 KinEng = 650.2117 Temp = 300.1824
	+PotEng = -4010.8731 E_bond = 0.8591 E_angle = 3.7622
	+E_dihed = 0.4334 E_impro = 0.0000 E_vdwl = 837.7098
	+E_coul = 14615.1237 E_long = -19468.7613 Press = 1558.2345
	+Volume = 10773.5486
	+SHAKE stats (type/ave/delta) on step 13000
	+ 2 1.08989 1.15678e-06
	+ 4 0.944908 0
	+ 5 0.999904 5.56325e-06
	+ 6 109.47 0.000714433
	+---------------- Step 13000 ----- CPU = 35.0199 (sec) ----------------
	+TotEng = -3305.3199 KinEng = 660.6855 Temp = 305.0178
	+PotEng = -3966.0054 E_bond = 0.3570 E_angle = 4.3822
	+E_dihed = 0.6976 E_impro = 0.0000 E_vdwl = 814.8253
	+E_coul = 14681.5942 E_long = -19467.8615 Press = 1479.1713
	+Volume = 10829.6416
	+SHAKE stats (type/ave/delta) on step 14000
	+ 2 1.08995 4.57514e-07
	+ 4 0.944956 0
	+ 5 0.999954 4.41603e-06
	+ 6 109.47 0.000402377
	+---------------- Step 14000 ----- CPU = 37.6948 (sec) ----------------
	+TotEng = -3397.3991 KinEng = 627.1184 Temp = 289.5210
	+PotEng = -4024.5176 E_bond = 0.2043 E_angle = 3.6394
	+E_dihed = 1.1479 E_impro = 0.0000 E_vdwl = 750.5943
	+E_coul = 14690.1816 E_long = -19470.2851 Press = -248.3074
	+Volume = 10849.2601
	+SHAKE stats (type/ave/delta) on step 15000
	+ 2 1.08994 3.75738e-06
	+ 4 0.944952 0
	+ 5 0.999949 8.89803e-06
	+ 6 109.47 0.00110454
	+---------------- Step 15000 ----- CPU = 40.3968 (sec) ----------------
	+TotEng = -3371.5951 KinEng = 607.1921 Temp = 280.3216
	+PotEng = -3978.7872 E_bond = 0.0184 E_angle = 2.5236
	+E_dihed = 0.4471 E_impro = 0.0000 E_vdwl = 745.9602
	+E_coul = 14739.2193 E_long = -19466.9558 Press = -547.3040
	+Volume = 11059.5767
	+SHAKE stats (type/ave/delta) on step 16000
	+ 2 1.08997 1.17381e-06
	+ 4 0.944972 0
	+ 5 0.99997 6.28347e-06
	+ 6 109.47 0.000641107
	+---------------- Step 16000 ----- CPU = 43.0371 (sec) ----------------
	+TotEng = -3328.6510 KinEng = 629.9130 Temp = 290.8111
	+PotEng = -3958.5640 E_bond = 0.2301 E_angle = 2.3199
	+E_dihed = 0.2523 E_impro = 0.0000 E_vdwl = 707.2252
	+E_coul = 14797.5166 E_long = -19466.1081 Press = -1187.9463
	+Volume = 11126.3926
	+SHAKE stats (type/ave/delta) on step 17000
	+ 2 1.08989 3.97525e-06
	+ 4 0.944906 0
	+ 5 0.999901 1.25889e-05
	+ 6 109.47 0.000878991
	+---------------- Step 17000 ----- CPU = 45.7408 (sec) ----------------
	+TotEng = -3282.5126 KinEng = 683.0839 Temp = 315.3585
	+PotEng = -3965.5965 E_bond = 0.0934 E_angle = 5.1201
	+E_dihed = 0.2600 E_impro = 0.0000 E_vdwl = 759.2408
	+E_coul = 14735.7690 E_long = -19466.0797 Press = -38.8633
	+Volume = 11102.3458
	+SHAKE stats (type/ave/delta) on step 18000
	+ 2 1.09011 7.33957e-07
	+ 4 0.945098 0
	+ 5 1.00011 5.05354e-06
	+ 6 109.47 0.000461917
	+---------------- Step 18000 ----- CPU = 48.4103 (sec) ----------------
	+TotEng = -3369.1481 KinEng = 651.2038 Temp = 300.6404
	+PotEng = -4020.3520 E_bond = 0.2955 E_angle = 3.6930
	+E_dihed = 2.5290 E_impro = 0.0000 E_vdwl = 751.4669
	+E_coul = 14689.0667 E_long = -19467.4031 Press = -668.4977
	+Volume = 10901.0378
	+SHAKE stats (type/ave/delta) on step 19000
	+ 2 1.08997 1.10404e-06
	+ 4 0.944971 0
	+ 5 0.999971 6.31372e-06
	+ 6 109.47 0.000758817
	+---------------- Step 19000 ----- CPU = 51.1368 (sec) ----------------
	+TotEng = -3345.8332 KinEng = 671.2726 Temp = 309.9056
	+PotEng = -4017.1058 E_bond = 0.3114 E_angle = 3.8965
	+E_dihed = 1.1155 E_impro = 0.0000 E_vdwl = 838.9919
	+E_coul = 14607.3903 E_long = -19468.8114 Press = 1286.5530
	+Volume = 10976.7972
	+SHAKE stats (type/ave/delta) on step 20000
	+ 2 1.08998 8.31555e-08
	+ 4 0.944984 0
	+ 5 0.999984 3.85456e-06
	+ 6 109.47 0.000359958
	+---------------- Step 20000 ----- CPU = 53.8231 (sec) ----------------
	+TotEng = -3278.4897 KinEng = 653.7613 Temp = 301.8211
	+PotEng = -3932.2510 E_bond = 0.1302 E_angle = 4.0546
	+E_dihed = 1.0817 E_impro = 0.0000 E_vdwl = 729.0384
	+E_coul = 14802.6324 E_long = -19469.1883 Press = -181.2854
	+Volume = 10846.4462
	+SHAKE stats (type/ave/delta) on step 21000
	+ 2 1.09007 1.54561e-06
	+ 4 0.945062 0
	+ 5 1.00007 9.72835e-06
	+ 6 109.47 0.000812954
	+---------------- Step 21000 ----- CPU = 56.4920 (sec) ----------------
	+TotEng = -3319.2352 KinEng = 639.9744 Temp = 295.4562
	+PotEng = -3959.2096 E_bond = 0.3592 E_angle = 3.9243
	+E_dihed = 0.1287 E_impro = 0.0000 E_vdwl = 798.5519
	+E_coul = 14707.9942 E_long = -19470.1679 Press = 799.2692
	+Volume = 11022.3235
	+SHAKE stats (type/ave/delta) on step 22000
	+ 2 1.09007 1.35333e-06
	+ 4 0.94506 0
	+ 5 1.00006 7.73188e-06
	+ 6 109.47 0.000629508
	+---------------- Step 22000 ----- CPU = 59.3793 (sec) ----------------
	+TotEng = -3385.3871 KinEng = 635.3718 Temp = 293.3313
	+PotEng = -4020.7590 E_bond = 0.4780 E_angle = 4.6058
	+E_dihed = 1.0912 E_impro = 0.0000 E_vdwl = 767.3914
	+E_coul = 14672.9656 E_long = -19467.2910 Press = -245.2907
	+Volume = 11051.0998
	+SHAKE stats (type/ave/delta) on step 23000
	+ 2 1.09 7.39074e-07
	+ 4 0.944996 0
	+ 5 0.999997 7.59339e-06
	+ 6 109.47 0.000604577
	+---------------- Step 23000 ----- CPU = 62.0648 (sec) ----------------
	+TotEng = -3417.5297 KinEng = 653.5984 Temp = 301.7459
	+PotEng = -4071.1281 E_bond = 0.5626 E_angle = 4.0055
	+E_dihed = 0.4118 E_impro = 0.0000 E_vdwl = 766.5426
	+E_coul = 14624.7038 E_long = -19467.3545 Press = -477.8638
	+Volume = 10851.8841
	+SHAKE stats (type/ave/delta) on step 24000
	+ 2 1.08999 1.71103e-06
	+ 4 0.944991 0
	+ 5 0.999991 6.13128e-06
	+ 6 109.47 0.000512132
	+---------------- Step 24000 ----- CPU = 64.7279 (sec) ----------------
	+TotEng = -3388.8943 KinEng = 619.3425 Temp = 285.9311
	+PotEng = -4008.2368 E_bond = 0.0520 E_angle = 3.3100
	+E_dihed = 0.6593 E_impro = 0.0000 E_vdwl = 798.9989
	+E_coul = 14655.3759 E_long = -19466.6330 Press = 351.0888
	+Volume = 11130.5141
	+SHAKE stats (type/ave/delta) on step 25000
	+ 2 1.08986 6.80742e-07
	+ 4 0.944877 0
	+ 5 0.99987 3.98089e-06
	+ 6 109.47 0.000406274
	+---------------- Step 25000 ----- CPU = 67.3356 (sec) ----------------
	+TotEng = -3311.8925 KinEng = 636.1078 Temp = 293.6711
	+PotEng = -3948.0002 E_bond = 0.2287 E_angle = 4.9885
	+E_dihed = 0.2487 E_impro = 0.0000 E_vdwl = 834.2968
	+E_coul = 14680.0046 E_long = -19467.7675 Press = 1600.8754
	+Volume = 11032.6204
	+SHAKE stats (type/ave/delta) on step 26000
	+ 2 1.08987 5.49331e-06
	+ 4 0.944883 0
	+ 5 0.999876 1.28406e-05
	+ 6 109.47 0.00129301
	+---------------- Step 26000 ----- CPU = 69.9335 (sec) ----------------
	+TotEng = -3313.0617 KinEng = 649.7700 Temp = 299.9785
	+PotEng = -3962.8317 E_bond = 1.9325 E_angle = 3.0340
	+E_dihed = 1.1129 E_impro = 0.0000 E_vdwl = 735.4267
	+E_coul = 14763.2097 E_long = -19467.5475 Press = -833.3538
	+Volume = 11219.8522
	+SHAKE stats (type/ave/delta) on step 27000
	+ 2 1.09013 2.03223e-06
	+ 4 0.945109 0
	+ 5 1.00012 7.76613e-06
	+ 6 109.47 0.000535541
	+---------------- Step 27000 ----- CPU = 72.5549 (sec) ----------------
	+TotEng = -3346.3030 KinEng = 658.9048 Temp = 304.1957
	+PotEng = -4005.2078 E_bond = 0.4883 E_angle = 3.6912
	+E_dihed = 0.4943 E_impro = 0.0000 E_vdwl = 713.6484
	+E_coul = 14746.2166 E_long = -19469.7466 Press = -650.6406
	+Volume = 10822.9401
	+SHAKE stats (type/ave/delta) on step 28000
	+ 2 1.09006 2.77846e-07
	+ 4 0.945053 0
	+ 5 1.00006 3.57973e-06
	+ 6 109.47 0.000394731
	+---------------- Step 28000 ----- CPU = 75.1967 (sec) ----------------
	+TotEng = -3305.6619 KinEng = 652.5671 Temp = 301.2698
	+PotEng = -3958.2290 E_bond = 0.2264 E_angle = 4.2285
	+E_dihed = 0.2886 E_impro = 0.0000 E_vdwl = 760.9543
	+E_coul = 14742.4069 E_long = -19466.3338 Press = 504.2935
	+Volume = 10973.5995
	+SHAKE stats (type/ave/delta) on step 29000
	+ 2 1.08999 6.48076e-08
	+ 4 0.944993 0
	+ 5 0.999994 3.99532e-06
	+ 6 109.47 0.000371042
	+---------------- Step 29000 ----- CPU = 77.8295 (sec) ----------------
	+TotEng = -3383.3987 KinEng = 639.0423 Temp = 295.0258
	+PotEng = -4022.4409 E_bond = 0.5957 E_angle = 5.4298
	+E_dihed = 1.2138 E_impro = 0.0000 E_vdwl = 843.8100
	+E_coul = 14595.9603 E_long = -19469.4506 Press = 890.9319
	+Volume = 11064.7409
	+SHAKE stats (type/ave/delta) on step 30000
	+ 2 1.08996 2.84532e-06
	+ 4 0.94497 0
	+ 5 0.999968 1.16175e-05
	+ 6 109.47 0.00112954
	+---------------- Step 30000 ----- CPU = 80.5076 (sec) ----------------
	+TotEng = -3322.9077 KinEng = 650.7714 Temp = 300.4408
	+PotEng = -3973.6791 E_bond = 0.7597 E_angle = 3.4202
	+E_dihed = 0.5600 E_impro = 0.0000 E_vdwl = 769.7582
	+E_coul = 14718.7971 E_long = -19466.9744 Press = 501.3334
	+Volume = 10934.4778
	+SHAKE stats (type/ave/delta) on step 31000
	+ 2 1.09001 2.29871e-07
	+ 4 0.945007 0
	+ 5 1.00001 3.48561e-06
	+ 6 109.47 0.000401062
	+---------------- Step 31000 ----- CPU = 83.1628 (sec) ----------------
	+TotEng = -3356.8302 KinEng = 649.0243 Temp = 299.6342
	+PotEng = -4005.8545 E_bond = 1.0410 E_angle = 2.3641
	+E_dihed = 0.5190 E_impro = 0.0000 E_vdwl = 771.9340
	+E_coul = 14685.3129 E_long = -19467.0254 Press = 163.5447
	+Volume = 10960.4253
	+SHAKE stats (type/ave/delta) on step 32000
	+ 2 1.08986 4.18682e-06
	+ 4 0.944878 0
	+ 5 0.999871 8.46552e-06
	+ 6 109.47 0.000754642
	+---------------- Step 32000 ----- CPU = 85.7801 (sec) ----------------
	+TotEng = -3309.2959 KinEng = 683.7976 Temp = 315.6880
	+PotEng = -3993.0936 E_bond = 0.9329 E_angle = 5.1083
	+E_dihed = 0.1224 E_impro = 0.0000 E_vdwl = 740.0170
	+E_coul = 14727.4314 E_long = -19466.7055 Press = -704.3878
	+Volume = 11061.3822
	+SHAKE stats (type/ave/delta) on step 33000
	+ 2 1.09004 1.45051e-06
	+ 4 0.945033 0
	+ 5 1.00004 5.55881e-06
	+ 6 109.47 0.000734917
	+---------------- Step 33000 ----- CPU = 88.6687 (sec) ----------------
	+TotEng = -3347.1779 KinEng = 668.8967 Temp = 308.8087
	+PotEng = -4016.0746 E_bond = 0.7400 E_angle = 4.5515
	+E_dihed = 1.0725 E_impro = 0.0000 E_vdwl = 785.4177
	+E_coul = 14656.1675 E_long = -19464.0238 Press = 121.8015
	+Volume = 11154.6745
	+SHAKE stats (type/ave/delta) on step 34000
	+ 2 1.08991 2.04008e-06
	+ 4 0.944927 0
	+ 5 0.999923 7.63907e-06
	+ 6 109.47 0.000477405
	+---------------- Step 34000 ----- CPU = 91.3314 (sec) ----------------
	+TotEng = -3335.2971 KinEng = 655.5210 Temp = 302.6335
	+PotEng = -3990.8181 E_bond = 0.1148 E_angle = 6.7155
	+E_dihed = 0.5498 E_impro = 0.0000 E_vdwl = 783.3992
	+E_coul = 14684.3846 E_long = -19465.9820 Press = 444.2484
	+Volume = 10919.5716
	+SHAKE stats (type/ave/delta) on step 35000
	+ 2 1.09001 2.97061e-06
	+ 4 0.94501 0
	+ 5 1.00001 8.93062e-06
	+ 6 109.47 0.000803981
	+---------------- Step 35000 ----- CPU = 93.9693 (sec) ----------------
	+TotEng = -3385.5134 KinEng = 648.3792 Temp = 299.3364
	+PotEng = -4033.8925 E_bond = 0.3343 E_angle = 3.6902
	+E_dihed = 0.5324 E_impro = 0.0000 E_vdwl = 787.3261
	+E_coul = 14642.8450 E_long = -19468.6205 Press = -131.7784
	+Volume = 11122.8934
	+SHAKE stats (type/ave/delta) on step 36000
	+ 2 1.09005 1.68659e-06
	+ 4 0.94504 0
	+ 5 1.00004 5.07966e-06
	+ 6 109.47 0.000543082
	+---------------- Step 36000 ----- CPU = 96.6587 (sec) ----------------
	+TotEng = -3278.6039 KinEng = 679.6563 Temp = 313.7761
	+PotEng = -3958.2602 E_bond = 0.3696 E_angle = 4.5928
	+E_dihed = 1.3865 E_impro = 0.0000 E_vdwl = 704.3725
	+E_coul = 14798.2499 E_long = -19467.2315 Press = -973.0577
	+Volume = 11214.6214
	+SHAKE stats (type/ave/delta) on step 37000
	+ 2 1.09009 2.27926e-07
	+ 4 0.94508 0
	+ 5 1.00009 4.18232e-06
	+ 6 109.47 0.000383006
	+---------------- Step 37000 ----- CPU = 99.3557 (sec) ----------------
	+TotEng = -3313.7086 KinEng = 650.1550 Temp = 300.1562
	+PotEng = -3963.8636 E_bond = 0.0714 E_angle = 5.1025
	+E_dihed = 0.2518 E_impro = 0.0000 E_vdwl = 717.0201
	+E_coul = 14781.6003 E_long = -19467.9096 Press = -839.1949
	+Volume = 11201.3523
	+SHAKE stats (type/ave/delta) on step 38000
	+ 2 1.09001 2.53528e-06
	+ 4 0.945001 0
	+ 5 1.00001 1.07234e-05
	+ 6 109.47 0.000879577
	+---------------- Step 38000 ----- CPU = 101.9632 (sec) ----------------
	+TotEng = -3291.9565 KinEng = 649.0797 Temp = 299.6598
	+PotEng = -3941.0362 E_bond = 0.3513 E_angle = 3.8138
	+E_dihed = 0.0468 E_impro = 0.0000 E_vdwl = 712.5884
	+E_coul = 14810.2548 E_long = -19468.0914 Press = -1075.7184
	+Volume = 11310.5151
	+SHAKE stats (type/ave/delta) on step 39000
	+ 2 1.08992 2.67794e-07
	+ 4 0.944927 0
	+ 5 0.999924 4.40324e-06
	+ 6 109.47 0.000396182
	+---------------- Step 39000 ----- CPU = 104.6194 (sec) ----------------
	+TotEng = -3366.7565 KinEng = 656.2199 Temp = 302.9562
	+PotEng = -4022.9764 E_bond = 1.6141 E_angle = 4.6056
	+E_dihed = 1.3537 E_impro = 0.0000 E_vdwl = 758.4372
	+E_coul = 14681.4173 E_long = -19470.4043 Press = -817.0517
	+Volume = 11097.2739
	+SHAKE stats (type/ave/delta) on step 40000
	+ 2 1.08994 1.04565e-06
	+ 4 0.944952 0
	+ 5 0.99995 6.72495e-06
	+ 6 109.47 0.000484263
	+---------------- Step 40000 ----- CPU = 107.2979 (sec) ----------------
	+TotEng = -3299.1286 KinEng = 654.7312 Temp = 302.2689
	+PotEng = -3953.8598 E_bond = 1.3723 E_angle = 3.4525
	+E_dihed = 0.9567 E_impro = 0.0000 E_vdwl = 774.8534
	+E_coul = 14729.4297 E_long = -19463.9243 Press = 476.4376
	+Volume = 11066.5125
	+SHAKE stats (type/ave/delta) on step 41000
	+ 2 1.08979 1.34534e-06
	+ 4 0.944821 0
	+ 5 0.99981 5.66899e-06
	+ 6 109.47 0.000598412
	+---------------- Step 41000 ----- CPU = 109.9133 (sec) ----------------
	+TotEng = -3353.3099 KinEng = 671.4143 Temp = 309.9710
	+PotEng = -4024.7242 E_bond = 0.3415 E_angle = 4.6260
	+E_dihed = 0.5313 E_impro = 0.0000 E_vdwl = 741.6890
	+E_coul = 14694.6382 E_long = -19466.5501 Press = -909.0749
	+Volume = 10942.5344
	+SHAKE stats (type/ave/delta) on step 42000
	+ 2 1.09007 5.21328e-06
	+ 4 0.945058 0
	+ 5 1.00006 8.81396e-06
	+ 6 109.47 0.000775244
	+---------------- Step 42000 ----- CPU = 112.5579 (sec) ----------------
	+TotEng = -3341.7714 KinEng = 646.3949 Temp = 298.4203
	+PotEng = -3988.1664 E_bond = 0.3852 E_angle = 4.6978
	+E_dihed = 0.5456 E_impro = 0.0000 E_vdwl = 717.8134
	+E_coul = 14753.9987 E_long = -19465.6072 Press = -819.8245
	+Volume = 10921.0501
	+SHAKE stats (type/ave/delta) on step 43000
	+ 2 1.08997 8.21462e-07
	+ 4 0.944974 0
	+ 5 0.999974 8.57021e-06
	+ 6 109.47 0.000484412
	+---------------- Step 43000 ----- CPU = 115.2032 (sec) ----------------
	+TotEng = -3371.4040 KinEng = 629.2382 Temp = 290.4996
	+PotEng = -4000.6421 E_bond = 0.2599 E_angle = 2.6505
	+E_dihed = 0.0878 E_impro = 0.0000 E_vdwl = 702.3098
	+E_coul = 14763.1899 E_long = -19469.1399 Press = -1602.5263
	+Volume = 11252.5548
	+SHAKE stats (type/ave/delta) on step 44000
	+ 2 1.08987 4.94068e-07
	+ 4 0.944884 0
	+ 5 0.999878 3.57259e-06
	+ 6 109.47 0.000364453
	+---------------- Step 44000 ----- CPU = 117.8393 (sec) ----------------
	+TotEng = -3342.8710 KinEng = 671.9294 Temp = 310.2088
	+PotEng = -4014.8004 E_bond = 0.2678 E_angle = 4.8476
	+E_dihed = 0.8516 E_impro = 0.0000 E_vdwl = 807.2595
	+E_coul = 14640.4241 E_long = -19468.4509 Press = 601.8665
	+Volume = 10988.3999
	+SHAKE stats (type/ave/delta) on step 45000
	+ 2 1.08997 1.41104e-06
	+ 4 0.944977 0
	+ 5 0.999975 5.62313e-06
	+ 6 109.47 0.000540471
	+---------------- Step 45000 ----- CPU = 120.4485 (sec) ----------------
	+TotEng = -3311.9833 KinEng = 637.7697 Temp = 294.4383
	+PotEng = -3949.7530 E_bond = 0.2961 E_angle = 5.3537
	+E_dihed = 0.0861 E_impro = 0.0000 E_vdwl = 738.1642
	+E_coul = 14774.6555 E_long = -19468.3087 Press = -560.2776
	+Volume = 11204.4246
	+SHAKE stats (type/ave/delta) on step 46000
	+ 2 1.09014 1.22154e-06
	+ 4 0.945123 0
	+ 5 1.00013 1.10912e-05
	+ 6 109.47 0.000811679
	+---------------- Step 46000 ----- CPU = 123.4125 (sec) ----------------
	+TotEng = -3293.3596 KinEng = 669.5434 Temp = 309.1073
	+PotEng = -3962.9031 E_bond = 0.0608 E_angle = 4.9054
	+E_dihed = 0.3131 E_impro = 0.0000 E_vdwl = 729.4096
	+E_coul = 14772.2121 E_long = -19469.8040 Press = -598.2187
	+Volume = 11161.0138
	+SHAKE stats (type/ave/delta) on step 47000
	+ 2 1.09002 1.15774e-06
	+ 4 0.945014 0
	+ 5 1.00002 6.1212e-06
	+ 6 109.47 0.000475479
	+---------------- Step 47000 ----- CPU = 126.0488 (sec) ----------------
	+TotEng = -3365.0771 KinEng = 651.5773 Temp = 300.8129
	+PotEng = -4016.6545 E_bond = 0.0233 E_angle = 2.9878
	+E_dihed = 0.7003 E_impro = 0.0000 E_vdwl = 777.3780
	+E_coul = 14671.6825 E_long = -19469.4262 Press = 52.1320
	+Volume = 10969.7986
	+SHAKE stats (type/ave/delta) on step 48000
	+ 2 1.09008 7.48787e-07
	+ 4 0.945068 0
	+ 5 1.00007 5.47373e-06
	+ 6 109.47 0.000466227
	+---------------- Step 48000 ----- CPU = 128.6932 (sec) ----------------
	+TotEng = -3290.0474 KinEng = 653.1737 Temp = 301.5499
	+PotEng = -3943.2211 E_bond = 2.3377 E_angle = 4.4434
	+E_dihed = 0.1361 E_impro = 0.0000 E_vdwl = 771.2562
	+E_coul = 14746.6133 E_long = -19468.0078 Press = -106.4709
	+Volume = 11204.8677
	+SHAKE stats (type/ave/delta) on step 49000
	+ 2 1.09002 4.24004e-07
	+ 4 0.945016 0
	+ 5 1.00002 4.38892e-06
	+ 6 109.47 0.000410014
	+---------------- Step 49000 ----- CPU = 131.3889 (sec) ----------------
	+TotEng = -3283.1335 KinEng = 692.1792 Temp = 319.5575
	+PotEng = -3975.3127 E_bond = 1.6687 E_angle = 6.6556
	+E_dihed = 0.7038 E_impro = 0.0000 E_vdwl = 791.8139
	+E_coul = 14690.1876 E_long = -19466.3423 Press = 894.7987
	+Volume = 10978.5237
	+SHAKE stats (type/ave/delta) on step 50000
	+ 2 1.08998 2.28074e-06
	+ 4 0.944985 0
	+ 5 0.999985 7.14085e-06
	+ 6 109.47 0.000636262
	+---------------- Step 50000 ----- CPU = 134.0693 (sec) ----------------
	+TotEng = -3349.1129 KinEng = 655.7099 Temp = 302.7207
	+PotEng = -4004.8227 E_bond = 0.0309 E_angle = 4.4655
	+E_dihed = 0.3300 E_impro = 0.0000 E_vdwl = 788.6132
	+E_coul = 14668.9707 E_long = -19467.2331 Press = 438.7813
	+Volume = 10940.9165
	+SHAKE stats (type/ave/delta) on step 51000
	+ 2 1.09 4.05223e-06
	+ 4 0.944998 0
	+ 5 0.999999 6.60578e-06
	+ 6 109.47 0.000852112
	+---------------- Step 51000 ----- CPU = 136.6955 (sec) ----------------
	+TotEng = -3353.8645 KinEng = 647.4491 Temp = 298.9070
	+PotEng = -4001.3136 E_bond = 0.5081 E_angle = 3.4773
	+E_dihed = 0.3670 E_impro = 0.0000 E_vdwl = 776.3064
	+E_coul = 14683.4044 E_long = -19465.3767 Press = 61.0101
	+Volume = 11102.4964
	+SHAKE stats (type/ave/delta) on step 52000
	+ 2 1.08999 1.95634e-07
	+ 4 0.944989 0
	+ 5 0.999989 3.9019e-06
	+ 6 109.47 0.000379043
	+---------------- Step 52000 ----- CPU = 139.3043 (sec) ----------------
	+TotEng = -3323.1723 KinEng = 672.6263 Temp = 310.5305
	+PotEng = -3995.7986 E_bond = 0.6066 E_angle = 2.3546
	+E_dihed = 0.1840 E_impro = 0.0000 E_vdwl = 741.5191
	+E_coul = 14727.5800 E_long = -19468.0429 Press = 177.6584
	+Volume = 10785.5946
	+SHAKE stats (type/ave/delta) on step 53000
	+ 2 1.09002 9.98439e-07
	+ 4 0.94502 0
	+ 5 1.00002 8.49473e-06
	+ 6 109.47 0.000749746
	+---------------- Step 53000 ----- CPU = 142.0414 (sec) ----------------
	+TotEng = -3326.7256 KinEng = 647.0999 Temp = 298.7458
	+PotEng = -3973.8255 E_bond = 0.9329 E_angle = 2.9252
	+E_dihed = 1.0488 E_impro = 0.0000 E_vdwl = 749.6935
	+E_coul = 14738.0014 E_long = -19466.4274 Press = -108.4978
	+Volume = 10927.7005
	+SHAKE stats (type/ave/delta) on step 54000
	+ 2 1.08998 1.13196e-06
	+ 4 0.944986 0
	+ 5 0.999985 7.77528e-06
	+ 6 109.47 0.000679968
	+---------------- Step 54000 ----- CPU = 144.7309 (sec) ----------------
	+TotEng = -3269.7525 KinEng = 680.3422 Temp = 314.0927
	+PotEng = -3950.0947 E_bond = 0.5646 E_angle = 3.5165
	+E_dihed = 1.3577 E_impro = 0.0000 E_vdwl = 760.1519
	+E_coul = 14750.3171 E_long = -19466.0025 Press = -265.0612
	+Volume = 11127.3254
	+SHAKE stats (type/ave/delta) on step 55000
	+ 2 1.08993 4.18923e-06
	+ 4 0.944936 0
	+ 5 0.999934 1.13797e-05
	+ 6 109.47 0.000996254
	+---------------- Step 55000 ----- CPU = 147.4423 (sec) ----------------
	+TotEng = -3348.8505 KinEng = 656.9435 Temp = 303.2903
	+PotEng = -4005.7940 E_bond = 0.7064 E_angle = 3.6059
	+E_dihed = 0.1141 E_impro = 0.0000 E_vdwl = 717.1446
	+E_coul = 14739.9907 E_long = -19467.3556 Press = -1331.8610
	+Volume = 11181.7783
	+SHAKE stats (type/ave/delta) on step 56000
	+ 2 1.09004 6.22585e-08
	+ 4 0.945039 0
	+ 5 1.00004 4.00729e-06
	+ 6 109.47 0.000366303
	+---------------- Step 56000 ----- CPU = 150.1181 (sec) ----------------
	+TotEng = -3376.8487 KinEng = 654.5098 Temp = 302.1667
	+PotEng = -4031.3584 E_bond = 0.0960 E_angle = 4.9161
	+E_dihed = 0.3173 E_impro = 0.0000 E_vdwl = 770.0157
	+E_coul = 14658.8350 E_long = -19465.5386 Press = -288.4518
	+Volume = 11125.4193
	+SHAKE stats (type/ave/delta) on step 57000
	+ 2 1.08987 2.96453e-07
	+ 4 0.944884 0
	+ 5 0.999879 5.41551e-06
	+ 6 109.47 0.000450271
	+---------------- Step 57000 ----- CPU = 152.9262 (sec) ----------------
	+TotEng = -3355.9728 KinEng = 626.0908 Temp = 289.0465
	+PotEng = -3982.0636 E_bond = 0.2984 E_angle = 3.3779
	+E_dihed = 0.3360 E_impro = 0.0000 E_vdwl = 761.8526
	+E_coul = 14719.0721 E_long = -19467.0005 Press = -224.4578
	+Volume = 11108.2363
	+SHAKE stats (type/ave/delta) on step 58000
	+ 2 1.08995 5.34256e-06
	+ 4 0.944953 0
	+ 5 0.999952 1.00112e-05
	+ 6 109.47 0.00108844
	+---------------- Step 58000 ----- CPU = 155.7317 (sec) ----------------
	+TotEng = -3338.7296 KinEng = 629.0859 Temp = 290.4293
	+PotEng = -3967.8155 E_bond = 0.3105 E_angle = 4.9102
	+E_dihed = 0.9012 E_impro = 0.0000 E_vdwl = 723.2533
	+E_coul = 14766.9161 E_long = -19464.1069 Press = -538.5280
	+Volume = 10993.3778
	+SHAKE stats (type/ave/delta) on step 59000
	+ 2 1.08988 1.71309e-06
	+ 4 0.9449 0
	+ 5 0.999895 8.74885e-06
	+ 6 109.47 0.000775251
	+---------------- Step 59000 ----- CPU = 158.5555 (sec) ----------------
	+TotEng = -3360.5629 KinEng = 658.7175 Temp = 304.1093
	+PotEng = -4019.2804 E_bond = 0.6519 E_angle = 4.7859
	+E_dihed = 0.1653 E_impro = 0.0000 E_vdwl = 826.5240
	+E_coul = 14612.2921 E_long = -19463.6996 Press = 1286.8181
	+Volume = 10725.0209
	+SHAKE stats (type/ave/delta) on step 60000
	+ 2 1.09008 2.35796e-06
	+ 4 0.945072 0
	+ 5 1.00008 8.99204e-06
	+ 6 109.47 0.000902702
	+---------------- Step 60000 ----- CPU = 161.3793 (sec) ----------------
	+TotEng = -3371.9654 KinEng = 627.7034 Temp = 289.7910
	+PotEng = -3999.6688 E_bond = 0.3671 E_angle = 9.7901
	+E_dihed = 0.4176 E_impro = 0.0000 E_vdwl = 713.3835
	+E_coul = 14744.9557 E_long = -19468.5828 Press = -1194.5364
	+Volume = 10990.0534
	+SHAKE stats (type/ave/delta) on step 61000
	+ 2 1.09007 3.19658e-06
	+ 4 0.945064 0
	+ 5 1.00007 8.00619e-06
	+ 6 109.47 0.000901153
	+---------------- Step 61000 ----- CPU = 164.2106 (sec) ----------------
	+TotEng = -3385.9921 KinEng = 661.9379 Temp = 305.5960
	+PotEng = -4047.9300 E_bond = 0.2411 E_angle = 4.7542
	+E_dihed = 0.3741 E_impro = 0.0000 E_vdwl = 760.4726
	+E_coul = 14654.2759 E_long = -19468.0479 Press = -188.6126
	+Volume = 10773.0180
	+SHAKE stats (type/ave/delta) on step 62000
	+ 2 1.09005 2.79068e-06
	+ 4 0.945042 0
	+ 5 1.00005 5.53583e-06
	+ 6 109.47 0.000503567
	+---------------- Step 62000 ----- CPU = 167.0180 (sec) ----------------
	+TotEng = -3289.9208 KinEng = 658.5029 Temp = 304.0102
	+PotEng = -3948.4237 E_bond = 0.0741 E_angle = 6.4867
	+E_dihed = 0.1733 E_impro = 0.0000 E_vdwl = 770.3305
	+E_coul = 14743.3121 E_long = -19468.8003 Press = 204.0757
	+Volume = 11048.9043
	+SHAKE stats (type/ave/delta) on step 63000
	+ 2 1.09001 3.84331e-06
	+ 4 0.945008 0
	+ 5 1.00001 5.17813e-06
	+ 6 109.47 0.000715232
	+---------------- Step 63000 ----- CPU = 169.7440 (sec) ----------------
	+TotEng = -3311.1560 KinEng = 665.0711 Temp = 307.0425
	+PotEng = -3976.2271 E_bond = 0.6976 E_angle = 1.8389
	+E_dihed = 0.5806 E_impro = 0.0000 E_vdwl = 717.2266
	+E_coul = 14770.2510 E_long = -19466.8217 Press = -734.4883
	+Volume = 11014.9412
	+SHAKE stats (type/ave/delta) on step 64000
	+ 2 1.09008 1.04898e-06
	+ 4 0.945066 0
	+ 5 1.00007 3.837e-06
	+ 6 109.47 0.00046659
	+---------------- Step 64000 ----- CPU = 172.5497 (sec) ----------------
	+TotEng = -3364.2986 KinEng = 658.1719 Temp = 303.8574
	+PotEng = -4022.4706 E_bond = 0.0900 E_angle = 2.5869
	+E_dihed = 0.2379 E_impro = 0.0000 E_vdwl = 779.2329
	+E_coul = 14663.1117 E_long = -19467.7300 Press = 694.5515
	+Volume = 10615.3380
	+SHAKE stats (type/ave/delta) on step 65000
	+ 2 1.08995 1.83542e-06
	+ 4 0.944955 0
	+ 5 0.999953 7.54875e-06
	+ 6 109.47 0.000599801
	+---------------- Step 65000 ----- CPU = 175.3155 (sec) ----------------
	+TotEng = -3349.3635 KinEng = 672.7219 Temp = 310.5747
	+PotEng = -4022.0855 E_bond = 1.7203 E_angle = 5.1260
	+E_dihed = 0.3093 E_impro = 0.0000 E_vdwl = 828.0330
	+E_coul = 14610.9018 E_long = -19468.1759 Press = 1583.8139
	+Volume = 10684.3932
	+SHAKE stats (type/ave/delta) on step 66000
	+ 2 1.09001 1.7089e-06
	+ 4 0.945004 1.55431e-15
	+ 5 1.00001 9.68645e-06
	+ 6 109.47 0.000871488
	+---------------- Step 66000 ----- CPU = 178.0226 (sec) ----------------
	+TotEng = -3437.1045 KinEng = 622.3474 Temp = 287.3183
	+PotEng = -4059.4519 E_bond = 0.4805 E_angle = 2.8485
	+E_dihed = 0.6551 E_impro = 0.0000 E_vdwl = 763.1839
	+E_coul = 14642.3282 E_long = -19468.9482 Press = -411.0867
	+Volume = 10820.3556
	+SHAKE stats (type/ave/delta) on step 67000
	+ 2 1.09012 4.32687e-06
	+ 4 0.945102 0
	+ 5 1.00011 1.51377e-05
	+ 6 109.47 0.0012455
	+---------------- Step 67000 ----- CPU = 180.7051 (sec) ----------------
	+TotEng = -3376.0893 KinEng = 670.2240 Temp = 309.4215
	+PotEng = -4046.3133 E_bond = 0.9710 E_angle = 5.5850
	+E_dihed = 0.6008 E_impro = 0.0000 E_vdwl = 813.9156
	+E_coul = 14601.9869 E_long = -19469.3725 Press = 813.7442
	+Volume = 10889.5676
	+SHAKE stats (type/ave/delta) on step 68000
	+ 2 1.08999 3.48695e-07
	+ 4 0.944992 0
	+ 5 0.999993 4.20105e-06
	+ 6 109.47 0.000385452
	+---------------- Step 68000 ----- CPU = 183.6146 (sec) ----------------
	+TotEng = -3324.9064 KinEng = 666.0791 Temp = 307.5079
	+PotEng = -3990.9855 E_bond = 2.1499 E_angle = 2.0999
	+E_dihed = 1.1361 E_impro = 0.0000 E_vdwl = 777.6078
	+E_coul = 14692.6421 E_long = -19466.6213 Press = 788.4761
	+Volume = 10598.6464
	+SHAKE stats (type/ave/delta) on step 69000
	+ 2 1.08985 2.12902e-06
	+ 4 0.94487 0
	+ 5 0.999863 5.20238e-06
	+ 6 109.47 0.000481835
	+---------------- Step 69000 ----- CPU = 186.2669 (sec) ----------------
	+TotEng = -3388.1690 KinEng = 625.6902 Temp = 288.8616
	+PotEng = -4013.8592 E_bond = 0.3702 E_angle = 3.6957
	+E_dihed = 0.3013 E_impro = 0.0000 E_vdwl = 779.6749
	+E_coul = 14671.1009 E_long = -19469.0021 Press = 160.6687
	+Volume = 10873.4131
	+SHAKE stats (type/ave/delta) on step 70000
	+ 2 1.09 5.02998e-06
	+ 4 0.945003 0
	+ 5 1.00001 1.37432e-05
	+ 6 109.47 0.00147968
	+---------------- Step 70000 ----- CPU = 188.9318 (sec) ----------------
	+TotEng = -3342.7636 KinEng = 670.9452 Temp = 309.7544
	+PotEng = -4013.7088 E_bond = 2.6721 E_angle = 4.3672
	+E_dihed = 0.3530 E_impro = 0.0000 E_vdwl = 768.4613
	+E_coul = 14679.7710 E_long = -19469.3335 Press = -0.5387
	+Volume = 10886.7643
	+SHAKE stats (type/ave/delta) on step 71000
	+ 2 1.08986 1.17007e-06
	+ 4 0.944876 0
	+ 5 0.999868 4.25115e-06
	+ 6 109.47 0.000497896
	+---------------- Step 71000 ----- CPU = 191.6382 (sec) ----------------
	+TotEng = -3387.5703 KinEng = 646.9640 Temp = 298.6830
	+PotEng = -4034.5343 E_bond = 0.5150 E_angle = 4.3990
	+E_dihed = 0.9424 E_impro = 0.0000 E_vdwl = 781.2482
	+E_coul = 14646.5111 E_long = -19468.1499 Press = 34.9053
	+Volume = 11001.0295
	+SHAKE stats (type/ave/delta) on step 72000
	+ 2 1.08998 1.11911e-05
	+ 4 0.944981 0
	+ 5 0.999981 1.66395e-05
	+ 6 109.47 0.0011954
	+---------------- Step 72000 ----- CPU = 194.3371 (sec) ----------------
	+TotEng = -3339.9905 KinEng = 623.8591 Temp = 288.0163
	+PotEng = -3963.8497 E_bond = 1.4426 E_angle = 3.7478
	+E_dihed = 1.5694 E_impro = 0.0000 E_vdwl = 810.9714
	+E_coul = 14685.6319 E_long = -19467.2129 Press = 1261.1267
	+Volume = 10795.4514
	+SHAKE stats (type/ave/delta) on step 73000
	+ 2 1.09005 3.00894e-06
	+ 4 0.945041 0
	+ 5 1.00004 1.96801e-05
	+ 6 109.47 0.00076064
	+---------------- Step 73000 ----- CPU = 197.0540 (sec) ----------------
	+TotEng = -3338.2055 KinEng = 641.4564 Temp = 296.1403
	+PotEng = -3979.6619 E_bond = 0.9090 E_angle = 5.5254
	+E_dihed = 1.7673 E_impro = 0.0000 E_vdwl = 755.3781
	+E_coul = 14726.3759 E_long = -19469.6175 Press = -124.9174
	+Volume = 11045.6580
	+SHAKE stats (type/ave/delta) on step 74000
	+ 2 1.09002 2.23388e-06
	+ 4 0.945018 0
	+ 5 1.00002 7.22275e-06
	+ 6 109.47 0.000641335
	+---------------- Step 74000 ----- CPU = 199.7193 (sec) ----------------
	+TotEng = -3361.0997 KinEng = 652.3694 Temp = 301.1785
	+PotEng = -4013.4691 E_bond = 1.5514 E_angle = 4.7491
	+E_dihed = 1.0184 E_impro = 0.0000 E_vdwl = 781.4180
	+E_coul = 14666.5860 E_long = -19468.7919 Press = 228.1466
	+Volume = 10792.9366
	+SHAKE stats (type/ave/delta) on step 75000
	+ 2 1.09009 1.9572e-06
	+ 4 0.945075 0
	+ 5 1.00008 4.74794e-06
	+ 6 109.47 0.000573138
	+---------------- Step 75000 ----- CPU = 202.3938 (sec) ----------------
	+TotEng = -3299.5754 KinEng = 659.7586 Temp = 304.5899
	+PotEng = -3959.3339 E_bond = 2.1062 E_angle = 5.6213
	+E_dihed = 0.4163 E_impro = 0.0000 E_vdwl = 738.9683
	+E_coul = 14759.1803 E_long = -19465.6263 Press = 69.1001
	+Volume = 11018.5269
	+SHAKE stats (type/ave/delta) on step 76000
	+ 2 1.09 6.51528e-07
	+ 4 0.945002 0
	+ 5 1 5.92998e-06
	+ 6 109.47 0.000485288
	+---------------- Step 76000 ----- CPU = 205.0922 (sec) ----------------
	+TotEng = -3315.5647 KinEng = 657.8986 Temp = 303.7312
	+PotEng = -3973.4633 E_bond = 0.1632 E_angle = 3.2033
	+E_dihed = 1.3679 E_impro = 0.0000 E_vdwl = 770.7585
	+E_coul = 14718.9750 E_long = -19467.9312 Press = 405.8016
	+Volume = 10986.9165
	+SHAKE stats (type/ave/delta) on step 77000
	+ 2 1.09 3.16151e-06
	+ 4 0.945 0
	+ 5 1 1.01978e-05
	+ 6 109.47 0.000648201
	+---------------- Step 77000 ----- CPU = 207.7414 (sec) ----------------
	+TotEng = -3328.0449 KinEng = 642.9644 Temp = 296.8366
	+PotEng = -3971.0094 E_bond = 0.3608 E_angle = 5.3751
	+E_dihed = 0.7027 E_impro = 0.0000 E_vdwl = 738.0978
	+E_coul = 14751.8674 E_long = -19467.4132 Press = -417.9357
	+Volume = 10915.2153
	+SHAKE stats (type/ave/delta) on step 78000
	+ 2 1.08996 2.84756e-07
	+ 4 0.944967 0
	+ 5 0.999967 6.21809e-06
	+ 6 109.47 0.000606256
	+---------------- Step 78000 ----- CPU = 210.4436 (sec) ----------------
	+TotEng = -3342.0408 KinEng = 646.6345 Temp = 298.5309
	+PotEng = -3988.6752 E_bond = 0.3036 E_angle = 3.1514
	+E_dihed = 0.1592 E_impro = 0.0000 E_vdwl = 766.8445
	+E_coul = 14709.3721 E_long = -19468.5061 Press = 35.2297
	+Volume = 10920.8731
	+SHAKE stats (type/ave/delta) on step 79000
	+ 2 1.0899 4.34772e-07
	+ 4 0.944914 0
	+ 5 0.99991 3.85886e-06
	+ 6 109.47 0.000381521
	+---------------- Step 79000 ----- CPU = 213.3732 (sec) ----------------
	+TotEng = -3368.8028 KinEng = 661.5752 Temp = 305.4286
	+PotEng = -4030.3780 E_bond = 1.8897 E_angle = 4.9363
	+E_dihed = 1.7662 E_impro = 0.0000 E_vdwl = 814.6253
	+E_coul = 14614.2587 E_long = -19467.8543 Press = 1135.9595
	+Volume = 10723.0725
	+SHAKE stats (type/ave/delta) on step 80000
	+ 2 1.09005 1.05646e-06
	+ 4 0.945046 0
	+ 5 1.00005 5.97807e-06
	+ 6 109.47 0.000568111
	+---------------- Step 80000 ----- CPU = 216.3275 (sec) ----------------
	+TotEng = -3356.0295 KinEng = 658.5346 Temp = 304.0248
	+PotEng = -4014.5641 E_bond = 0.4540 E_angle = 4.8933
	+E_dihed = 1.3115 E_impro = 0.0000 E_vdwl = 781.9625
	+E_coul = 14664.3037 E_long = -19467.4890 Press = 703.1242
	+Volume = 10689.0609
	+SHAKE stats (type/ave/delta) on step 81000
	+ 2 1.08995 7.73064e-07
	+ 4 0.944958 0
	+ 5 0.999956 8.70983e-06
	+ 6 109.47 0.000473007
	+---------------- Step 81000 ----- CPU = 219.2066 (sec) ----------------
	+TotEng = -3396.5145 KinEng = 624.5440 Temp = 288.3324
	+PotEng = -4021.0585 E_bond = 2.1256 E_angle = 5.4978
	+E_dihed = 1.2380 E_impro = 0.0000 E_vdwl = 849.7073
	+E_coul = 14587.0620 E_long = -19466.6893 Press = 1105.3538
	+Volume = 10969.0733
	+SHAKE stats (type/ave/delta) on step 82000
	+ 2 1.09006 7.79876e-07
	+ 4 0.945053 0
	+ 5 1.00006 7.06246e-06
	+ 6 109.47 0.000501733
	+---------------- Step 82000 ----- CPU = 222.1029 (sec) ----------------
	+TotEng = -3328.7738 KinEng = 652.9103 Temp = 301.4283
	+PotEng = -3981.6841 E_bond = 0.4218 E_angle = 5.7127
	+E_dihed = 0.6023 E_impro = 0.0000 E_vdwl = 749.0050
	+E_coul = 14726.9181 E_long = -19464.3440 Press = -180.9109
	+Volume = 11004.2252
	+SHAKE stats (type/ave/delta) on step 83000
	+ 2 1.08988 3.11238e-07
	+ 4 0.944898 0
	+ 5 0.999893 3.69704e-06
	+ 6 109.47 0.000375364
	+---------------- Step 83000 ----- CPU = 224.9448 (sec) ----------------
	+TotEng = -3415.3286 KinEng = 624.4684 Temp = 288.2975
	+PotEng = -4039.7970 E_bond = 1.3176 E_angle = 5.5204
	+E_dihed = 0.2824 E_impro = 0.0000 E_vdwl = 768.5008
	+E_coul = 14653.5801 E_long = -19468.9983 Press = -581.7612
	+Volume = 11022.0131
	+SHAKE stats (type/ave/delta) on step 84000
	+ 2 1.08997 1.20298e-06
	+ 4 0.944975 0
	+ 5 0.999974 1.01209e-05
	+ 6 109.47 0.000706167
	+---------------- Step 84000 ----- CPU = 227.7841 (sec) ----------------
	+TotEng = -3328.7508 KinEng = 671.6642 Temp = 310.0864
	+PotEng = -4000.4150 E_bond = 0.2192 E_angle = 7.5923
	+E_dihed = 1.4432 E_impro = 0.0000 E_vdwl = 721.3688
	+E_coul = 14738.3229 E_long = -19469.3613 Press = -515.2051
	+Volume = 10744.9344
	+SHAKE stats (type/ave/delta) on step 85000
	+ 2 1.09012 1.22473e-06
	+ 4 0.9451 0
	+ 5 1.00011 6.30883e-06
	+ 6 109.47 0.000486079
	+---------------- Step 85000 ----- CPU = 230.7029 (sec) ----------------
	+TotEng = -3345.1052 KinEng = 640.0823 Temp = 295.5060
	+PotEng = -3985.1875 E_bond = 1.3572 E_angle = 4.4170
	+E_dihed = 0.1855 E_impro = 0.0000 E_vdwl = 764.9216
	+E_coul = 14711.3845 E_long = -19467.4534 Press = -19.4074
	+Volume = 10933.0969
	+SHAKE stats (type/ave/delta) on step 86000
	+ 2 1.08991 5.63087e-07
	+ 4 0.944924 0
	+ 5 0.99992 3.78314e-06
	+ 6 109.47 0.000359459
	+---------------- Step 86000 ----- CPU = 233.5721 (sec) ----------------
	+TotEng = -3341.1381 KinEng = 688.8305 Temp = 318.0115
	+PotEng = -4029.9686 E_bond = 0.9221 E_angle = 5.1473
	+E_dihed = 0.1516 E_impro = 0.0000 E_vdwl = 792.4934
	+E_coul = 14638.8437 E_long = -19467.5267 Press = 430.8865
	+Volume = 10877.1116
	+SHAKE stats (type/ave/delta) on step 87000
	+ 2 1.09002 4.56406e-06
	+ 4 0.945016 0
	+ 5 1.00002 1.66264e-05
	+ 6 109.47 0.00164323
	+---------------- Step 87000 ----- CPU = 236.4873 (sec) ----------------
	+TotEng = -3327.8901 KinEng = 667.8406 Temp = 308.3211
	+PotEng = -3995.7307 E_bond = 0.3258 E_angle = 5.5396
	+E_dihed = 1.3766 E_impro = 0.0000 E_vdwl = 791.4810
	+E_coul = 14671.8210 E_long = -19466.2747 Press = 469.0083
	+Volume = 10783.5575
	+SHAKE stats (type/ave/delta) on step 88000
	+ 2 1.08991 1.2105e-06
	+ 4 0.944924 0
	+ 5 0.99992 4.49269e-06
	+ 6 109.47 0.000471401
	+---------------- Step 88000 ----- CPU = 239.4003 (sec) ----------------
	+TotEng = -3363.6774 KinEng = 680.7744 Temp = 314.2923
	+PotEng = -4044.4519 E_bond = 0.2033 E_angle = 3.9625
	+E_dihed = 0.2146 E_impro = 0.0000 E_vdwl = 851.5916
	+E_coul = 14568.4961 E_long = -19468.9200 Press = 1743.6223
	+Volume = 10767.7437
	+SHAKE stats (type/ave/delta) on step 89000
	+ 2 1.09007 8.40268e-07
	+ 4 0.945062 0
	+ 5 1.00007 5.93218e-06
	+ 6 109.47 0.000415848
	+---------------- Step 89000 ----- CPU = 242.3586 (sec) ----------------
	+TotEng = -3339.0865 KinEng = 652.8498 Temp = 301.4003
	+PotEng = -3991.9363 E_bond = 0.1066 E_angle = 6.0586
	+E_dihed = 0.7771 E_impro = 0.0000 E_vdwl = 746.7341
	+E_coul = 14720.8312 E_long = -19466.4439 Press = -309.8026
	+Volume = 10946.8030
	+SHAKE stats (type/ave/delta) on step 90000
	+ 2 1.08986 8.30713e-07
	+ 4 0.944881 0
	+ 5 0.999875 4.06927e-06
	+ 6 109.47 0.000386756
	+---------------- Step 90000 ----- CPU = 245.3735 (sec) ----------------
	+TotEng = -3366.2899 KinEng = 654.0678 Temp = 301.9627
	+PotEng = -4020.3577 E_bond = 0.0240 E_angle = 2.4628
	+E_dihed = 0.1158 E_impro = 0.0000 E_vdwl = 803.1804
	+E_coul = 14641.8660 E_long = -19468.0068 Press = 501.7104
	+Volume = 10961.4127
	+SHAKE stats (type/ave/delta) on step 91000
	+ 2 1.08987 2.3305e-06
	+ 4 0.944885 0
	+ 5 0.999879 1.17816e-05
	+ 6 109.47 0.00134569
	+---------------- Step 91000 ----- CPU = 248.2933 (sec) ----------------
	+TotEng = -3308.1302 KinEng = 660.0768 Temp = 304.7368
	+PotEng = -3968.2069 E_bond = 0.2579 E_angle = 6.5184
	+E_dihed = 2.5546 E_impro = 0.0000 E_vdwl = 789.4584
	+E_coul = 14700.1900 E_long = -19467.1861 Press = 1075.5170
	+Volume = 10782.0924
	+SHAKE stats (type/ave/delta) on step 92000
	+ 2 1.08992 2.35595e-06
	+ 4 0.944931 0
	+ 5 0.999927 4.27736e-06
	+ 6 109.47 0.00040412
	+---------------- Step 92000 ----- CPU = 251.1679 (sec) ----------------
	+TotEng = -3415.2221 KinEng = 614.9437 Temp = 283.9003
	+PotEng = -4030.1658 E_bond = 0.4764 E_angle = 4.7470
	+E_dihed = 0.1716 E_impro = 0.0000 E_vdwl = 757.0817
	+E_coul = 14675.3921 E_long = -19468.0346 Press = -647.3325
	+Volume = 10960.3452
	+SHAKE stats (type/ave/delta) on step 93000
	+ 2 1.08993 1.53777e-06
	+ 4 0.94494 0
	+ 5 0.999938 6.345e-06
	+ 6 109.47 0.000609949
	+---------------- Step 93000 ----- CPU = 254.0292 (sec) ----------------
	+TotEng = -3379.3244 KinEng = 631.9370 Temp = 291.7455
	+PotEng = -4011.2613 E_bond = 0.4975 E_angle = 2.6836
	+E_dihed = 0.1584 E_impro = 0.0000 E_vdwl = 777.1141
	+E_coul = 14676.1925 E_long = -19467.9074 Press = 49.0157
	+Volume = 11018.1031
	+SHAKE stats (type/ave/delta) on step 94000
	+ 2 1.08999 5.5191e-06
	+ 4 0.944993 0
	+ 5 0.999993 1.47202e-05
	+ 6 109.47 0.000929401
	+---------------- Step 94000 ----- CPU = 256.7886 (sec) ----------------
	+TotEng = -3403.6578 KinEng = 630.3359 Temp = 291.0064
	+PotEng = -4033.9937 E_bond = 0.3855 E_angle = 2.2140
	+E_dihed = 0.3971 E_impro = 0.0000 E_vdwl = 800.8735
	+E_coul = 14624.9552 E_long = -19462.8190 Press = 462.3543
	+Volume = 10894.9591
	+SHAKE stats (type/ave/delta) on step 95000
	+ 2 1.09012 3.19611e-06
	+ 4 0.945101 0
	+ 5 1.00011 1.02421e-05
	+ 6 109.47 0.00113467
	+---------------- Step 95000 ----- CPU = 259.6227 (sec) ----------------
	+TotEng = -3348.4030 KinEng = 664.9245 Temp = 306.9748
	+PotEng = -4013.3274 E_bond = 0.0674 E_angle = 4.3694
	+E_dihed = 1.4519 E_impro = 0.0000 E_vdwl = 726.5571
	+E_coul = 14722.6898 E_long = -19468.4631 Press = -806.1091
	+Volume = 11007.2728
	+SHAKE stats (type/ave/delta) on step 96000
	+ 2 1.09024 3.05038e-06
	+ 4 0.945205 0
	+ 5 1.00022 2.52883e-05
	+ 6 109.47 0.00127523
	+---------------- Step 96000 ----- CPU = 262.3580 (sec) ----------------
	+TotEng = -3401.9073 KinEng = 665.8107 Temp = 307.3840
	+PotEng = -4067.7181 E_bond = 1.7478 E_angle = 3.7719
	+E_dihed = 0.3966 E_impro = 0.0000 E_vdwl = 763.6555
	+E_coul = 14630.0683 E_long = -19467.3581 Press = -491.5693
	+Volume = 10807.0424
	+SHAKE stats (type/ave/delta) on step 97000
	+ 2 1.09017 3.50809e-06
	+ 4 0.945142 0
	+ 5 1.00015 1.4387e-05
	+ 6 109.47 0.00111234
	+---------------- Step 97000 ----- CPU = 265.1620 (sec) ----------------
	+TotEng = -3304.0103 KinEng = 666.0295 Temp = 307.4850
	+PotEng = -3970.0398 E_bond = 2.4255 E_angle = 1.7295
	+E_dihed = 0.6177 E_impro = 0.0000 E_vdwl = 833.7938
	+E_coul = 14661.7880 E_long = -19470.3944 Press = 1586.4706
	+Volume = 11030.2417
	+SHAKE stats (type/ave/delta) on step 98000
	+ 2 1.09001 7.8684e-07
	+ 4 0.945008 0
	+ 5 1.00001 5.51546e-06
	+ 6 109.47 0.000416966
	+---------------- Step 98000 ----- CPU = 268.0409 (sec) ----------------
	+TotEng = -3371.8505 KinEng = 636.6231 Temp = 293.9090
	+PotEng = -4008.4736 E_bond = 1.8752 E_angle = 3.0137
	+E_dihed = 1.1616 E_impro = 0.0000 E_vdwl = 766.6791
	+E_coul = 14686.1805 E_long = -19467.3835 Press = -238.4276
	+Volume = 10840.9286
	+SHAKE stats (type/ave/delta) on step 99000
	+ 2 1.0899 1.39563e-07
	+ 4 0.944911 0
	+ 5 0.999907 4.83072e-06
	+ 6 109.47 0.000362119
	+---------------- Step 99000 ----- CPU = 270.9480 (sec) ----------------
	+TotEng = -3343.6716 KinEng = 656.3760 Temp = 303.0283
	+PotEng = -4000.0476 E_bond = 0.6452 E_angle = 2.0171
	+E_dihed = 0.2254 E_impro = 0.0000 E_vdwl = 826.0163
	+E_coul = 14638.4362 E_long = -19467.3877 Press = 1672.5913
	+Volume = 10677.0189
	+SHAKE stats (type/ave/delta) on step 100000
	+ 2 1.0901 4.51445e-07
	+ 4 0.945084 0
	+ 5 1.00009 6.85729e-06
	+ 6 109.47 0.000528157
	+---------------- Step 100000 ----- CPU = 273.9112 (sec) ----------------
	+TotEng = -3389.7940 KinEng = 649.2736 Temp = 299.7493
	+PotEng = -4039.0676 E_bond = 0.3358 E_angle = 2.5070
	+E_dihed = 1.0060 E_impro = 0.0000 E_vdwl = 820.4854
	+E_coul = 14605.6379 E_long = -19469.0396 Press = 1156.8853
	+Volume = 10746.2693
	+SHAKE stats (type/ave/delta) on step 101000
	+ 2 1.09004 2.66179e-06
	+ 4 0.945033 0
	+ 5 1.00004 8.98932e-06
	+ 6 109.47 0.00077165
	+---------------- Step 101000 ----- CPU = 276.4784 (sec) ----------------
	+TotEng = -3307.1690 KinEng = 657.5809 Temp = 303.5845
	+PotEng = -3964.7499 E_bond = 1.1839 E_angle = 2.1545
	+E_dihed = 0.8210 E_impro = 0.0000 E_vdwl = 701.4179
	+E_coul = 14796.7632 E_long = -19467.0905 Press = -1373.2884
	+Volume = 11215.6005
	+SHAKE stats (type/ave/delta) on step 102000
	+ 2 1.0901 2.24427e-07
	+ 4 0.94509 0
	+ 5 1.0001 4.87668e-06
	+ 6 109.47 0.000379566
	+---------------- Step 102000 ----- CPU = 279.1084 (sec) ----------------
	+TotEng = -3333.3907 KinEng = 660.0838 Temp = 304.7401
	+PotEng = -3993.4745 E_bond = 0.3241 E_angle = 5.9752
	+E_dihed = 0.5344 E_impro = 0.0000 E_vdwl = 727.1736
	+E_coul = 14741.6286 E_long = -19469.1104 Press = -530.7284
	+Volume = 10840.1930
	+SHAKE stats (type/ave/delta) on step 103000
	+ 2 1.08993 3.01496e-07
	+ 4 0.94494 0
	+ 5 0.999938 5.49424e-06
	+ 6 109.47 0.000411057
	+---------------- Step 103000 ----- CPU = 281.7132 (sec) ----------------
	+TotEng = -3356.8274 KinEng = 626.5458 Temp = 289.2566
	+PotEng = -3983.3733 E_bond = 1.7912 E_angle = 2.8723
	+E_dihed = 2.2958 E_impro = 0.0000 E_vdwl = 775.2751
	+E_coul = 14699.9392 E_long = -19465.5469 Press = 132.6693
	+Volume = 11117.3934
	+SHAKE stats (type/ave/delta) on step 104000
	+ 2 1.09003 6.30151e-06
	+ 4 0.945022 0
	+ 5 1.00002 9.98684e-06
	+ 6 109.47 0.000780708
	+---------------- Step 104000 ----- CPU = 284.4019 (sec) ----------------
	+TotEng = -3354.4325 KinEng = 628.1715 Temp = 290.0072
	+PotEng = -3982.6041 E_bond = 0.9530 E_angle = 3.4061
	+E_dihed = 0.5069 E_impro = 0.0000 E_vdwl = 792.1426
	+E_coul = 14683.7641 E_long = -19463.3768 Press = 493.1815
	+Volume = 10896.9862
	+SHAKE stats (type/ave/delta) on step 105000
	+ 2 1.08992 3.73856e-06
	+ 4 0.94493 0
	+ 5 0.999931 1.35437e-05
	+ 6 109.47 0.000956383
	+---------------- Step 105000 ----- CPU = 287.0595 (sec) ----------------
	+TotEng = -3366.5876 KinEng = 638.3160 Temp = 294.6906
	+PotEng = -4004.9036 E_bond = 0.4535 E_angle = 5.0581
	+E_dihed = 0.2140 E_impro = 0.0000 E_vdwl = 766.3865
	+E_coul = 14690.4555 E_long = -19467.4712 Press = -193.3055
	+Volume = 10970.0532
	+SHAKE stats (type/ave/delta) on step 106000
	+ 2 1.09008 6.09771e-07
	+ 4 0.945074 0
	+ 5 1.00008 4.15294e-06
	+ 6 109.47 0.000405163
	+---------------- Step 106000 ----- CPU = 289.6403 (sec) ----------------
	+TotEng = -3388.1841 KinEng = 649.4525 Temp = 299.8319
	+PotEng = -4037.6366 E_bond = 0.2248 E_angle = 5.5524
	+E_dihed = 1.2484 E_impro = 0.0000 E_vdwl = 782.8512
	+E_coul = 14638.2079 E_long = -19465.7213 Press = 369.0404
	+Volume = 10766.8855
	+SHAKE stats (type/ave/delta) on step 107000
	+ 2 1.08992 1.8171e-06
	+ 4 0.944934 0
	+ 5 0.999927 7.06684e-06
	+ 6 109.47 0.000532539
	+---------------- Step 107000 ----- CPU = 292.1896 (sec) ----------------
	+TotEng = -3291.3677 KinEng = 684.6964 Temp = 316.1029
	+PotEng = -3976.0641 E_bond = 0.0434 E_angle = 4.5279
	+E_dihed = 2.2284 E_impro = 0.0000 E_vdwl = 744.8243
	+E_coul = 14738.2152 E_long = -19465.9033 Press = -237.4255
	+Volume = 10983.2832
	+SHAKE stats (type/ave/delta) on step 108000
	+ 2 1.09004 1.38032e-06
	+ 4 0.945035 0
	+ 5 1.00004 6.4748e-06
	+ 6 109.47 0.000556798
	+---------------- Step 108000 ----- CPU = 294.7867 (sec) ----------------
	+TotEng = -3365.4670 KinEng = 628.5006 Temp = 290.1591
	+PotEng = -3993.9677 E_bond = 0.5284 E_angle = 5.9165
	+E_dihed = 0.1461 E_impro = 0.0000 E_vdwl = 764.4066
	+E_coul = 14703.1377 E_long = -19468.1031 Press = -150.0971
	+Volume = 10916.6688
	+SHAKE stats (type/ave/delta) on step 109000
	+ 2 1.08988 9.6451e-08
	+ 4 0.944898 0
	+ 5 0.999892 3.73045e-06
	+ 6 109.47 0.000398668
	+---------------- Step 109000 ----- CPU = 297.3985 (sec) ----------------
	+TotEng = -3354.3392 KinEng = 655.4263 Temp = 302.5898
	+PotEng = -4009.7654 E_bond = 0.0876 E_angle = 4.2688
	+E_dihed = 0.3898 E_impro = 0.0000 E_vdwl = 777.5573
	+E_coul = 14675.3019 E_long = -19467.3708 Press = 196.6382
	+Volume = 10998.6147
	+SHAKE stats (type/ave/delta) on step 110000
	+ 2 1.09018 3.31737e-07
	+ 4 0.945157 0
	+ 5 1.00017 3.67248e-06
	+ 6 109.47 0.000393584
	+---------------- Step 110000 ----- CPU = 300.0546 (sec) ----------------
	+TotEng = -3418.6836 KinEng = 657.6137 Temp = 303.5997
	+PotEng = -4076.2972 E_bond = 1.7201 E_angle = 5.0168
	+E_dihed = 0.7118 E_impro = 0.0000 E_vdwl = 813.2257
	+E_coul = 14572.1523 E_long = -19469.1240 Press = -95.9629
	+Volume = 11068.7413
	+SHAKE stats (type/ave/delta) on step 111000
	+ 2 1.08998 5.09143e-06
	+ 4 0.944982 0
	+ 5 0.999982 6.61293e-06
	+ 6 109.47 0.000577279
	+---------------- Step 111000 ----- CPU = 302.8163 (sec) ----------------
	+TotEng = -3325.9022 KinEng = 665.4308 Temp = 307.2086
	+PotEng = -3991.3330 E_bond = 0.7036 E_angle = 3.0446
	+E_dihed = 0.9875 E_impro = 0.0000 E_vdwl = 740.8878
	+E_coul = 14732.1224 E_long = -19469.0789 Press = -153.8876
	+Volume = 10790.5909
	+SHAKE stats (type/ave/delta) on step 112000
	+ 2 1.09006 1.44276e-06
	+ 4 0.945051 0
	+ 5 1.00005 5.64751e-06
	+ 6 109.47 0.000463678
	+---------------- Step 112000 ----- CPU = 305.5404 (sec) ----------------
	+TotEng = -3343.8729 KinEng = 662.4407 Temp = 305.8281
	+PotEng = -4006.3135 E_bond = 1.5799 E_angle = 3.0919
	+E_dihed = 0.4830 E_impro = 0.0000 E_vdwl = 776.4849
	+E_coul = 14677.9009 E_long = -19465.8542 Press = 297.0395
	+Volume = 10967.4822
	+SHAKE stats (type/ave/delta) on step 113000
	+ 2 1.08985 2.19746e-06
	+ 4 0.944872 0
	+ 5 0.999866 7.2644e-06
	+ 6 109.47 0.000853318
	+---------------- Step 113000 ----- CPU = 308.1850 (sec) ----------------
	+TotEng = -3299.0627 KinEng = 694.6425 Temp = 320.6947
	+PotEng = -3993.7052 E_bond = 0.5487 E_angle = 3.0256
	+E_dihed = 0.4221 E_impro = 0.0000 E_vdwl = 791.6172
	+E_coul = 14675.3467 E_long = -19464.6655 Press = 395.5464
	+Volume = 11039.3696
	+SHAKE stats (type/ave/delta) on step 114000
	+ 2 1.09008 7.43311e-07
	+ 4 0.945073 0
	+ 5 1.00008 4.63448e-06
	+ 6 109.47 0.000422636
	+---------------- Step 114000 ----- CPU = 310.8870 (sec) ----------------
	+TotEng = -3241.8739 KinEng = 673.9468 Temp = 311.1402
	+PotEng = -3915.8207 E_bond = 0.0006 E_angle = 3.7187
	+E_dihed = 1.7179 E_impro = 0.0000 E_vdwl = 764.8937
	+E_coul = 14779.4517 E_long = -19465.6034 Press = 1023.8468
	+Volume = 10829.7139
	+SHAKE stats (type/ave/delta) on step 115000
	+ 2 1.08996 5.37905e-06
	+ 4 0.944969 1.11022e-16
	+ 5 0.999968 9.28819e-06
	+ 6 109.47 0.000757581
	+---------------- Step 115000 ----- CPU = 313.6397 (sec) ----------------
	+TotEng = -3289.5429 KinEng = 655.3932 Temp = 302.5745
	+PotEng = -3944.9361 E_bond = 0.0274 E_angle = 2.9130
	+E_dihed = 0.4341 E_impro = 0.0000 E_vdwl = 815.1585
	+E_coul = 14704.3922 E_long = -19467.8612 Press = 1597.2738
	+Volume = 10927.0722
	+SHAKE stats (type/ave/delta) on step 116000
	+ 2 1.09001 3.42551e-07
	+ 4 0.945005 0
	+ 5 1.00001 5.01286e-06
	+ 6 109.47 0.000423705
	+---------------- Step 116000 ----- CPU = 316.4416 (sec) ----------------
	+TotEng = -3356.8057 KinEng = 631.8870 Temp = 291.7225
	+PotEng = -3988.6927 E_bond = 0.5497 E_angle = 3.6405
	+E_dihed = 0.0762 E_impro = 0.0000 E_vdwl = 734.2371
	+E_coul = 14737.4687 E_long = -19464.6649 Press = -89.8776
	+Volume = 10741.9989
	+SHAKE stats (type/ave/delta) on step 117000
	+ 2 1.09001 1.71393e-07
	+ 4 0.94501 0
	+ 5 1.00001 4.50769e-06
	+ 6 109.47 0.000415554
	+---------------- Step 117000 ----- CPU = 319.2157 (sec) ----------------
	+TotEng = -3296.2167 KinEng = 660.3376 Temp = 304.8572
	+PotEng = -3956.5543 E_bond = 0.1197 E_angle = 2.6918
	+E_dihed = 4.1364 E_impro = 0.0000 E_vdwl = 735.1451
	+E_coul = 14767.9025 E_long = -19466.5497 Press = -79.0131
	+Volume = 10826.7761
	+SHAKE stats (type/ave/delta) on step 118000
	+ 2 1.08992 8.63866e-07
	+ 4 0.944927 0
	+ 5 0.999923 4.72607e-06
	+ 6 109.47 0.000490442
	+---------------- Step 118000 ----- CPU = 321.9721 (sec) ----------------
	+TotEng = -3362.9174 KinEng = 656.0859 Temp = 302.8943
	+PotEng = -4019.0033 E_bond = 0.1373 E_angle = 3.5308
	+E_dihed = 0.7808 E_impro = 0.0000 E_vdwl = 770.8368
	+E_coul = 14673.1291 E_long = -19467.4181 Press = -86.0888
	+Volume = 10916.8307
	+SHAKE stats (type/ave/delta) on step 119000
	+ 2 1.0901 8.07656e-07
	+ 4 0.945089 0
	+ 5 1.00009 6.69302e-06
	+ 6 109.47 0.000503963
	+---------------- Step 119000 ----- CPU = 324.6926 (sec) ----------------
	+TotEng = -3370.1742 KinEng = 658.5837 Temp = 304.0475
	+PotEng = -4028.7580 E_bond = 0.1832 E_angle = 5.3503
	+E_dihed = 0.4692 E_impro = 0.0000 E_vdwl = 791.7644
	+E_coul = 14641.4963 E_long = -19468.0213 Press = 621.2812
	+Volume = 10659.8619
	+SHAKE stats (type/ave/delta) on step 120000
	+ 2 1.09007 6.34247e-07
	+ 4 0.94506 0
	+ 5 1.00006 4.38968e-06
	+ 6 109.47 0.00049337
	+---------------- Step 120000 ----- CPU = 327.4115 (sec) ----------------
	+TotEng = -3317.3173 KinEng = 667.2592 Temp = 308.0527
	+PotEng = -3984.5765 E_bond = 0.6076 E_angle = 3.2271
	+E_dihed = 0.9316 E_impro = 0.0000 E_vdwl = 770.6874
	+E_coul = 14706.1217 E_long = -19466.1519 Press = 225.6103
	+Volume = 10915.8918
	+SHAKE stats (type/ave/delta) on step 121000
	+ 2 1.08995 2.09453e-06
	+ 4 0.944958 0
	+ 5 0.999956 7.96788e-06
	+ 6 109.47 0.000601453
	+---------------- Step 121000 ----- CPU = 330.0733 (sec) ----------------
	+TotEng = -3309.0050 KinEng = 648.0082 Temp = 299.1651
	+PotEng = -3957.0133 E_bond = 0.5113 E_angle = 3.4044
	+E_dihed = 0.3352 E_impro = 0.0000 E_vdwl = 740.0671
	+E_coul = 14764.2543 E_long = -19465.5856 Press = -157.2629
	+Volume = 11117.1087
	+SHAKE stats (type/ave/delta) on step 122000
	+ 2 1.09008 6.21531e-07
	+ 4 0.945071 0
	+ 5 1.00008 4.83276e-06
	+ 6 109.47 0.000555353
	+---------------- Step 122000 ----- CPU = 332.8122 (sec) ----------------
	+TotEng = -3301.6194 KinEng = 656.0675 Temp = 302.8858
	+PotEng = -3957.6869 E_bond = 1.1585 E_angle = 3.3908
	+E_dihed = 0.1060 E_impro = 0.0000 E_vdwl = 753.8634
	+E_coul = 14749.7620 E_long = -19465.9676 Press = -53.2272
	+Volume = 10955.6159
	+SHAKE stats (type/ave/delta) on step 123000
	+ 2 1.09001 3.87328e-06
	+ 4 0.945006 0
	+ 5 1.00001 7.7079e-06
	+ 6 109.47 0.00077967
	+---------------- Step 123000 ----- CPU = 335.6202 (sec) ----------------
	+TotEng = -3357.7804 KinEng = 651.8523 Temp = 300.9398
	+PotEng = -4009.6327 E_bond = 0.0011 E_angle = 4.7208
	+E_dihed = 0.5692 E_impro = 0.0000 E_vdwl = 797.1154
	+E_coul = 14654.0106 E_long = -19466.0499 Press = 570.0381
	+Volume = 10931.3191
	+SHAKE stats (type/ave/delta) on step 124000
	+ 2 1.08991 2.32725e-06
	+ 4 0.944921 0
	+ 5 0.99992 1.04721e-05
	+ 6 109.47 0.000947762
	+---------------- Step 124000 ----- CPU = 338.2954 (sec) ----------------
	+TotEng = -3421.3920 KinEng = 631.4891 Temp = 291.5388
	+PotEng = -4052.8810 E_bond = 0.3580 E_angle = 6.2627
	+E_dihed = 0.5000 E_impro = 0.0000 E_vdwl = 800.3886
	+E_coul = 14608.5718 E_long = -19468.9622 Press = 433.0036
	+Volume = 10746.8755
	+SHAKE stats (type/ave/delta) on step 125000
	+ 2 1.08993 4.97715e-06
	+ 4 0.944937 0
	+ 5 0.999935 1.22967e-05
	+ 6 109.47 0.00121269
	+---------------- Step 125000 ----- CPU = 340.9956 (sec) ----------------
	+TotEng = -3394.0879 KinEng = 627.0591 Temp = 289.4936
	+PotEng = -4021.1470 E_bond = 0.7200 E_angle = 4.9893
	+E_dihed = 0.6825 E_impro = 0.0000 E_vdwl = 779.6225
	+E_coul = 14661.3533 E_long = -19468.5147 Press = 265.0139
	+Volume = 10892.1352
	+SHAKE stats (type/ave/delta) on step 126000
	+ 2 1.08994 3.76213e-07
	+ 4 0.944949 0
	+ 5 0.999947 4.32588e-06
	+ 6 109.47 0.000361708
	+---------------- Step 126000 ----- CPU = 343.6330 (sec) ----------------
	+TotEng = -3317.6696 KinEng = 642.6830 Temp = 296.7066
	+PotEng = -3960.3526 E_bond = 0.0256 E_angle = 7.0477
	+E_dihed = 0.4887 E_impro = 0.0000 E_vdwl = 712.0954
	+E_coul = 14787.7248 E_long = -19467.7347 Press = -864.6200
	+Volume = 11036.8488
	+SHAKE stats (type/ave/delta) on step 127000
	+ 2 1.08994 3.49472e-06
	+ 4 0.944948 0
	+ 5 0.999946 5.96578e-06
	+ 6 109.47 0.000564727
	+---------------- Step 127000 ----- CPU = 346.2783 (sec) ----------------
	+TotEng = -3322.1903 KinEng = 664.8342 Temp = 306.9332
	+PotEng = -3987.0246 E_bond = 0.4682 E_angle = 3.4996
	+E_dihed = 0.2360 E_impro = 0.0000 E_vdwl = 799.1491
	+E_coul = 14677.9798 E_long = -19468.3574 Press = 787.6001
	+Volume = 10908.8519
	+SHAKE stats (type/ave/delta) on step 128000
	+ 2 1.09006 1.81595e-06
	+ 4 0.945049 0
	+ 5 1.00005 7.46242e-06
	+ 6 109.47 0.000538402
	+---------------- Step 128000 ----- CPU = 348.9922 (sec) ----------------
	+TotEng = -3284.9604 KinEng = 632.7461 Temp = 292.1191
	+PotEng = -3917.7065 E_bond = 0.3688 E_angle = 5.9880
	+E_dihed = 1.2646 E_impro = 0.0000 E_vdwl = 738.5715
	+E_coul = 14804.3190 E_long = -19468.2185 Press = -266.1534
	+Volume = 11268.4275
	+SHAKE stats (type/ave/delta) on step 129000
	+ 2 1.09002 4.24566e-06
	+ 4 0.945014 0
	+ 5 1.00002 1.04116e-05
	+ 6 109.47 0.00104747
	+---------------- Step 129000 ----- CPU = 351.7323 (sec) ----------------
	+TotEng = -3372.0230 KinEng = 637.1018 Temp = 294.1300
	+PotEng = -4009.1248 E_bond = 0.6482 E_angle = 2.7364
	+E_dihed = 0.5902 E_impro = 0.0000 E_vdwl = 805.0290
	+E_coul = 14652.2779 E_long = -19470.4065 Press = 872.5875
	+Volume = 10881.3160
	+SHAKE stats (type/ave/delta) on step 130000
	+ 2 1.09008 1.85892e-06
	+ 4 0.945071 0
	+ 5 1.00008 8.46826e-06
	+ 6 109.47 0.000903545
	+---------------- Step 130000 ----- CPU = 354.3943 (sec) ----------------
	+TotEng = -3393.1773 KinEng = 628.3757 Temp = 290.1014
	+PotEng = -4021.5529 E_bond = 0.2165 E_angle = 5.8155
	+E_dihed = 0.6162 E_impro = 0.0000 E_vdwl = 789.0642
	+E_coul = 14650.7043 E_long = -19467.9696 Press = 169.6118
	+Volume = 10919.9395
	+SHAKE stats (type/ave/delta) on step 131000
	+ 2 1.08995 1.84144e-07
	+ 4 0.94496 0
	+ 5 0.999959 3.69547e-06
	+ 6 109.47 0.000381394
	+---------------- Step 131000 ----- CPU = 357.0615 (sec) ----------------
	+TotEng = -3383.6117 KinEng = 643.6916 Temp = 297.1723
	+PotEng = -4027.3033 E_bond = 0.3196 E_angle = 4.5483
	+E_dihed = 1.2246 E_impro = 0.0000 E_vdwl = 781.9624
	+E_coul = 14650.8257 E_long = -19466.1838 Press = -76.5693
	+Volume = 11005.5193
	+SHAKE stats (type/ave/delta) on step 132000
	+ 2 1.08993 1.96042e-06
	+ 4 0.944935 0
	+ 5 0.999934 1.20308e-05
	+ 6 109.47 0.000840687
	+---------------- Step 132000 ----- CPU = 359.7502 (sec) ----------------
	+TotEng = -3344.1802 KinEng = 648.6811 Temp = 299.4758
	+PotEng = -3992.8613 E_bond = 0.4064 E_angle = 3.7298
	+E_dihed = 0.2111 E_impro = 0.0000 E_vdwl = 775.7385
	+E_coul = 14693.3249 E_long = -19466.2720 Press = 117.3356
	+Volume = 11122.9611
	+SHAKE stats (type/ave/delta) on step 133000
	+ 2 1.08996 3.0607e-06
	+ 4 0.944965 0
	+ 5 0.999964 9.07967e-06
	+ 6 109.47 0.000739855
	+---------------- Step 133000 ----- CPU = 362.4128 (sec) ----------------
	+TotEng = -3392.7811 KinEng = 626.5670 Temp = 289.2664
	+PotEng = -4019.3481 E_bond = 0.2269 E_angle = 3.7344
	+E_dihed = 1.3041 E_impro = 0.0000 E_vdwl = 737.1463
	+E_coul = 14706.5228 E_long = -19468.2826 Press = -886.5306
	+Volume = 10913.4143
	+SHAKE stats (type/ave/delta) on step 134000
	+ 2 1.08991 1.08074e-06
	+ 4 0.944922 0
	+ 5 0.999918 5.76762e-06
	+ 6 109.47 0.00055975
	+---------------- Step 134000 ----- CPU = 365.1652 (sec) ----------------
	+TotEng = -3341.2928 KinEng = 677.9594 Temp = 312.9927
	+PotEng = -4019.2522 E_bond = 0.1843 E_angle = 4.1314
	+E_dihed = 0.8976 E_impro = 0.0000 E_vdwl = 836.5513
	+E_coul = 14605.3353 E_long = -19466.3521 Press = 1309.6646
	+Volume = 10965.9776
	+SHAKE stats (type/ave/delta) on step 135000
	+ 2 1.09 9.79873e-07
	+ 4 0.945004 1.11022e-15
	+ 5 1 6.67806e-06
	+ 6 109.47 0.000538829
	+---------------- Step 135000 ----- CPU = 367.9059 (sec) ----------------
	+TotEng = -3349.7465 KinEng = 612.8783 Temp = 282.9468
	+PotEng = -3962.6248 E_bond = 0.3907 E_angle = 2.7805
	+E_dihed = 0.1471 E_impro = 0.0000 E_vdwl = 787.4579
	+E_coul = 14715.1174 E_long = -19468.5184 Press = 754.5679
	+Volume = 10861.6036
	+SHAKE stats (type/ave/delta) on step 136000
	+ 2 1.09002 7.66712e-07
	+ 4 0.945021 0
	+ 5 1.00002 4.67199e-06
	+ 6 109.47 0.000428222
	+---------------- Step 136000 ----- CPU = 370.5525 (sec) ----------------
	+TotEng = -3372.8921 KinEng = 643.0789 Temp = 296.8894
	+PotEng = -4015.9710 E_bond = 0.4618 E_angle = 5.7084
	+E_dihed = 0.1361 E_impro = 0.0000 E_vdwl = 785.4987
	+E_coul = 14659.1966 E_long = -19466.9727 Press = -6.1473
	+Volume = 11127.4014
	+SHAKE stats (type/ave/delta) on step 137000
	+ 2 1.09008 1.21269e-06
	+ 4 0.94507 0
	+ 5 1.00007 7.16294e-06
	+ 6 109.47 0.000653261
	+---------------- Step 137000 ----- CPU = 373.2244 (sec) ----------------
	+TotEng = -3358.6774 KinEng = 634.7807 Temp = 293.0584
	+PotEng = -3993.4580 E_bond = 0.4677 E_angle = 4.7103
	+E_dihed = 0.7811 E_impro = 0.0000 E_vdwl = 755.5333
	+E_coul = 14713.2431 E_long = -19468.1936 Press = -789.9444
	+Volume = 11164.6411
	+SHAKE stats (type/ave/delta) on step 138000
	+ 2 1.0901 8.79822e-07
	+ 4 0.945082 0
	+ 5 1.00009 6.08389e-06
	+ 6 109.47 0.000512809
	+---------------- Step 138000 ----- CPU = 375.9034 (sec) ----------------
	+TotEng = -3372.2599 KinEng = 664.3140 Temp = 306.6930
	+PotEng = -4036.5740 E_bond = 0.0520 E_angle = 4.6445
	+E_dihed = 0.5576 E_impro = 0.0000 E_vdwl = 795.5929
	+E_coul = 14629.8305 E_long = -19467.2515 Press = 55.0593
	+Volume = 11127.7613
	+SHAKE stats (type/ave/delta) on step 139000
	+ 2 1.08996 8.50041e-07
	+ 4 0.944963 0
	+ 5 0.999961 3.87236e-06
	+ 6 109.47 0.000411364
	+---------------- Step 139000 ----- CPU = 378.5519 (sec) ----------------
	+TotEng = -3343.4409 KinEng = 662.1791 Temp = 305.7074
	+PotEng = -4005.6199 E_bond = 0.3752 E_angle = 4.0296
	+E_dihed = 0.1420 E_impro = 0.0000 E_vdwl = 759.3660
	+E_coul = 14698.1497 E_long = -19467.6825 Press = -411.9999
	+Volume = 11115.1343
	+SHAKE stats (type/ave/delta) on step 140000
	+ 2 1.09001 1.40698e-06
	+ 4 0.945009 0
	+ 5 1.00001 5.9067e-06
	+ 6 109.47 0.000541115
	+---------------- Step 140000 ----- CPU = 381.3261 (sec) ----------------
	+TotEng = -3339.2517 KinEng = 645.1978 Temp = 297.8676
	+PotEng = -3984.4494 E_bond = 0.6827 E_angle = 4.1743
	+E_dihed = 0.4564 E_impro = 0.0000 E_vdwl = 808.8761
	+E_coul = 14663.6218 E_long = -19462.2609 Press = 710.9484
	+Volume = 11043.4803
	+SHAKE stats (type/ave/delta) on step 141000
	+ 2 1.08997 9.20828e-07
	+ 4 0.944971 0
	+ 5 0.99997 4.91576e-06
	+ 6 109.47 0.000422008
	+---------------- Step 141000 ----- CPU = 384.0384 (sec) ----------------
	+TotEng = -3316.9844 KinEng = 637.6272 Temp = 294.3725
	+PotEng = -3954.6115 E_bond = 0.2668 E_angle = 3.7342
	+E_dihed = 1.4423 E_impro = 0.0000 E_vdwl = 698.9844
	+E_coul = 14807.4848 E_long = -19466.5240 Press = -1170.8668
	+Volume = 11048.4904
	+SHAKE stats (type/ave/delta) on step 142000
	+ 2 1.09 6.71265e-07
	+ 4 0.944998 0
	+ 5 0.999998 4.32618e-06
	+ 6 109.47 0.000373274
	+---------------- Step 142000 ----- CPU = 386.6953 (sec) ----------------
	+TotEng = -3354.4286 KinEng = 652.1910 Temp = 301.0962
	+PotEng = -4006.6196 E_bond = 0.3200 E_angle = 5.1831
	+E_dihed = 0.8423 E_impro = 0.0000 E_vdwl = 755.7026
	+E_coul = 14700.7673 E_long = -19469.4349 Press = 18.1784
	+Volume = 10711.3198
	+SHAKE stats (type/ave/delta) on step 143000
	+ 2 1.08999 1.07309e-06
	+ 4 0.94499 0
	+ 5 0.99999 5.2979e-06
	+ 6 109.47 0.000450954
	+---------------- Step 143000 ----- CPU = 389.3679 (sec) ----------------
	+TotEng = -3262.5889 KinEng = 670.0293 Temp = 309.3316
	+PotEng = -3932.6181 E_bond = 0.5472 E_angle = 3.8074
	+E_dihed = 0.3035 E_impro = 0.0000 E_vdwl = 720.3449
	+E_coul = 14803.9532 E_long = -19461.5743 Press = -453.8097
	+Volume = 11044.1738
	+SHAKE stats (type/ave/delta) on step 144000
	+ 2 1.08996 1.88047e-06
	+ 4 0.944962 0
	+ 5 0.999961 3.80971e-06
	+ 6 109.47 0.000433559
	+---------------- Step 144000 ----- CPU = 391.9484 (sec) ----------------
	+TotEng = -3394.2979 KinEng = 638.8030 Temp = 294.9154
	+PotEng = -4033.1009 E_bond = 0.0011 E_angle = 4.8868
	+E_dihed = 0.6515 E_impro = 0.0000 E_vdwl = 825.1568
	+E_coul = 14605.4804 E_long = -19469.2774 Press = 758.5328
	+Volume = 11056.9124
	+SHAKE stats (type/ave/delta) on step 145000
	+ 2 1.08992 1.01604e-06
	+ 4 0.944929 0
	+ 5 0.999927 8.23651e-06
	+ 6 109.47 0.000496128
	+---------------- Step 145000 ----- CPU = 394.5535 (sec) ----------------
	+TotEng = -3349.2951 KinEng = 659.4889 Temp = 304.4654
	+PotEng = -4008.7840 E_bond = 0.4618 E_angle = 6.3985
	+E_dihed = 0.4459 E_impro = 0.0000 E_vdwl = 752.2785
	+E_coul = 14696.2609 E_long = -19464.6295 Press = -384.3586
	+Volume = 11029.9272
	+SHAKE stats (type/ave/delta) on step 146000
	+ 2 1.09003 1.62727e-06
	+ 4 0.945022 0
	+ 5 1.00002 1.02979e-05
	+ 6 109.47 0.0010659
	+---------------- Step 146000 ----- CPU = 397.2260 (sec) ----------------
	+TotEng = -3330.8977 KinEng = 675.0511 Temp = 311.6500
	+PotEng = -4005.9488 E_bond = 0.0016 E_angle = 3.1603
	+E_dihed = 0.0792 E_impro = 0.0000 E_vdwl = 792.9179
	+E_coul = 14665.4187 E_long = -19467.5264 Press = 814.1827
	+Volume = 10789.0478
	+SHAKE stats (type/ave/delta) on step 147000
	+ 2 1.09007 5.97226e-07
	+ 4 0.945061 0
	+ 5 1.00007 5.44772e-06
	+ 6 109.47 0.00048524
	+---------------- Step 147000 ----- CPU = 400.0362 (sec) ----------------
	+TotEng = -3400.4516 KinEng = 633.9127 Temp = 292.6577
	+PotEng = -4034.3643 E_bond = 0.1293 E_angle = 3.8242
	+E_dihed = 0.2593 E_impro = 0.0000 E_vdwl = 777.5712
	+E_coul = 14651.7848 E_long = -19467.9331 Press = 39.4876
	+Volume = 10853.0261
	+SHAKE stats (type/ave/delta) on step 148000
	+ 2 1.08998 1.24115e-06
	+ 4 0.944979 0
	+ 5 0.999979 7.31678e-06
	+ 6 109.47 0.000618159
	+---------------- Step 148000 ----- CPU = 402.6717 (sec) ----------------
	+TotEng = -3351.8389 KinEng = 638.8544 Temp = 294.9391
	+PotEng = -3990.6933 E_bond = 0.3459 E_angle = 2.6360
	+E_dihed = 0.1900 E_impro = 0.0000 E_vdwl = 801.0882
	+E_coul = 14672.6685 E_long = -19467.6219 Press = 818.4220
	+Volume = 10848.4612
	+SHAKE stats (type/ave/delta) on step 149000
	+ 2 1.09002 2.06912e-06
	+ 4 0.945016 0
	+ 5 1.00002 6.96177e-06
	+ 6 109.47 0.000648038
	+---------------- Step 149000 ----- CPU = 405.3109 (sec) ----------------
	+TotEng = -3284.3625 KinEng = 655.8788 Temp = 302.7987
	+PotEng = -3940.2413 E_bond = 0.7887 E_angle = 3.0462
	+E_dihed = 0.8382 E_impro = 0.0000 E_vdwl = 757.7753
	+E_coul = 14765.1834 E_long = -19467.8731 Press = 381.8246
	+Volume = 10920.3573
	+SHAKE stats (type/ave/delta) on step 150000
	+ 2 1.08991 5.79569e-07
	+ 4 0.944923 0
	+ 5 0.999919 3.69051e-06
	+ 6 109.47 0.00037559
	+---------------- Step 150000 ----- CPU = 407.9340 (sec) ----------------
	+TotEng = -3383.8401 KinEng = 605.2900 Temp = 279.4435
	+PotEng = -3989.1301 E_bond = 0.3301 E_angle = 4.7596
	+E_dihed = 1.5049 E_impro = 0.0000 E_vdwl = 787.1663
	+E_coul = 14679.3194 E_long = -19462.2103 Press = 342.6851
	+Volume = 11006.7192
	+SHAKE stats (type/ave/delta) on step 151000
	+ 2 1.09008 1.24457e-06
	+ 4 0.945067 0
	+ 5 1.00007 9.64418e-06
	+ 6 109.47 0.000680386
	+---------------- Step 151000 ----- CPU = 410.5489 (sec) ----------------
	+TotEng = -3347.2214 KinEng = 621.9024 Temp = 287.1129
	+PotEng = -3969.1239 E_bond = 0.0257 E_angle = 5.5078
	+E_dihed = 0.0323 E_impro = 0.0000 E_vdwl = 795.3123
	+E_coul = 14696.2279 E_long = -19466.2299 Press = 748.8950
	+Volume = 10980.6894
	+SHAKE stats (type/ave/delta) on step 152000
	+ 2 1.0901 1.05048e-05
	+ 4 0.945084 0
	+ 5 1.0001 2.10799e-05
	+ 6 109.47 0.00134894
	+---------------- Step 152000 ----- CPU = 413.1481 (sec) ----------------
	+TotEng = -3331.6633 KinEng = 633.3104 Temp = 292.3796
	+PotEng = -3964.9738 E_bond = 0.6627 E_angle = 2.8360
	+E_dihed = 0.5619 E_impro = 0.0000 E_vdwl = 783.1411
	+E_coul = 14714.7547 E_long = -19466.9301 Press = 408.7655
	+Volume = 11080.5285
	+SHAKE stats (type/ave/delta) on step 153000
	+ 2 1.09007 1.1142e-06
	+ 4 0.945057 0
	+ 5 1.00006 7.82388e-06
	+ 6 109.47 0.000591738
	+---------------- Step 153000 ----- CPU = 415.8201 (sec) ----------------
	+TotEng = -3324.9614 KinEng = 635.3640 Temp = 293.3277
	+PotEng = -3960.3255 E_bond = 0.0646 E_angle = 4.5448
	+E_dihed = 0.1132 E_impro = 0.0000 E_vdwl = 749.8125
	+E_coul = 14750.0399 E_long = -19464.9004 Press = -277.9092
	+Volume = 11165.3264
	+SHAKE stats (type/ave/delta) on step 154000
	+ 2 1.08989 2.18074e-06
	+ 4 0.944903 0
	+ 5 0.999899 7.52339e-06
	+ 6 109.47 0.000750695
	+---------------- Step 154000 ----- CPU = 418.4196 (sec) ----------------
	+TotEng = -3398.7814 KinEng = 614.7416 Temp = 283.8070
	+PotEng = -4013.5230 E_bond = 0.5768 E_angle = 1.7789
	+E_dihed = 0.8205 E_impro = 0.0000 E_vdwl = 823.0194
	+E_coul = 14627.5243 E_long = -19467.2428 Press = 1062.5784
	+Volume = 10804.4388
	+SHAKE stats (type/ave/delta) on step 155000
	+ 2 1.09006 4.24218e-06
	+ 4 0.945049 0
	+ 5 1.00005 1.17547e-05
	+ 6 109.47 0.00155381
	+---------------- Step 155000 ----- CPU = 421.0745 (sec) ----------------
	+TotEng = -3333.2752 KinEng = 629.4450 Temp = 290.5951
	+PotEng = -3962.7202 E_bond = 0.9678 E_angle = 6.5539
	+E_dihed = 0.0933 E_impro = 0.0000 E_vdwl = 800.8601
	+E_coul = 14694.4592 E_long = -19465.6546 Press = 941.4387
	+Volume = 11106.1334
	+SHAKE stats (type/ave/delta) on step 156000
	+ 2 1.09001 7.69808e-07
	+ 4 0.945006 0
	+ 5 1.00001 7.30657e-06
	+ 6 109.47 0.000567761
	+---------------- Step 156000 ----- CPU = 423.7192 (sec) ----------------
	+TotEng = -3315.7806 KinEng = 639.5218 Temp = 295.2472
	+PotEng = -3955.3024 E_bond = 1.1646 E_angle = 2.2351
	+E_dihed = 0.2297 E_impro = 0.0000 E_vdwl = 730.0661
	+E_coul = 14777.4718 E_long = -19466.4697 Press = -507.9674
	+Volume = 10922.2932
	+SHAKE stats (type/ave/delta) on step 157000
	+ 2 1.08991 9.14549e-07
	+ 4 0.944922 0
	+ 5 0.999919 8.66146e-06
	+ 6 109.47 0.00068768
	+---------------- Step 157000 ----- CPU = 426.3379 (sec) ----------------
	+TotEng = -3377.8995 KinEng = 636.9329 Temp = 294.0520
	+PotEng = -4014.8324 E_bond = 0.7331 E_angle = 3.5199
	+E_dihed = 0.3414 E_impro = 0.0000 E_vdwl = 819.9510
	+E_coul = 14628.1289 E_long = -19467.5068 Press = 1000.3256
	+Volume = 11066.3129
	+SHAKE stats (type/ave/delta) on step 158000
	+ 2 1.09005 9.17854e-07
	+ 4 0.945043 0
	+ 5 1.00005 6.11804e-06
	+ 6 109.47 0.000500877
	+---------------- Step 158000 ----- CPU = 428.9547 (sec) ----------------
	+TotEng = -3344.4440 KinEng = 636.0057 Temp = 293.6239
	+PotEng = -3980.4497 E_bond = 0.0303 E_angle = 4.6599
	+E_dihed = 0.5569 E_impro = 0.0000 E_vdwl = 793.4546
	+E_coul = 14690.9089 E_long = -19470.0603 Press = 751.4277
	+Volume = 10973.7789
	+SHAKE stats (type/ave/delta) on step 159000
	+ 2 1.08987 6.97527e-07
	+ 4 0.944884 0
	+ 5 0.99988 7.03581e-06
	+ 6 109.47 0.000545737
	+---------------- Step 159000 ----- CPU = 431.5264 (sec) ----------------
	+TotEng = -3277.5717 KinEng = 649.7750 Temp = 299.9808
	+PotEng = -3927.3467 E_bond = 0.4770 E_angle = 3.5075
	+E_dihed = 0.2010 E_impro = 0.0000 E_vdwl = 703.7501
	+E_coul = 14831.1662 E_long = -19466.4485 Press = -684.9851
	+Volume = 11110.9804
	+SHAKE stats (type/ave/delta) on step 160000
	+ 2 1.08989 3.35715e-06
	+ 4 0.944901 0
	+ 5 0.999896 1.96688e-05
	+ 6 109.47 0.00101077
	+---------------- Step 160000 ----- CPU = 434.3612 (sec) ----------------
	+TotEng = -3352.5814 KinEng = 672.9155 Temp = 310.6640
	+PotEng = -4025.4969 E_bond = 0.6118 E_angle = 2.4114
	+E_dihed = 1.0319 E_impro = 0.0000 E_vdwl = 778.2143
	+E_coul = 14660.8600 E_long = -19468.6264 Press = 112.5546
	+Volume = 10936.7599
	+SHAKE stats (type/ave/delta) on step 161000
	+ 2 1.08991 8.59166e-07
	+ 4 0.944922 0
	+ 5 0.999919 5.53085e-06
	+ 6 109.47 0.00044043
	+---------------- Step 161000 ----- CPU = 436.9500 (sec) ----------------
	+TotEng = -3334.5253 KinEng = 638.0220 Temp = 294.5548
	+PotEng = -3972.5474 E_bond = 0.6785 E_angle = 2.0565
	+E_dihed = 0.3054 E_impro = 0.0000 E_vdwl = 718.4459
	+E_coul = 14774.2575 E_long = -19468.2912 Press = -744.1864
	+Volume = 10970.8341
	+SHAKE stats (type/ave/delta) on step 162000
	+ 2 1.08991 1.16442e-06
	+ 4 0.944921 0
	+ 5 0.999918 7.05557e-06
	+ 6 109.47 0.000610141
	+---------------- Step 162000 ----- CPU = 439.5090 (sec) ----------------
	+TotEng = -3394.9141 KinEng = 649.2346 Temp = 299.7313
	+PotEng = -4044.1488 E_bond = 0.5699 E_angle = 3.6824
	+E_dihed = 0.5932 E_impro = 0.0000 E_vdwl = 835.6613
	+E_coul = 14582.6431 E_long = -19467.2986 Press = 1193.9232
	+Volume = 10713.4502
	+SHAKE stats (type/ave/delta) on step 163000
	+ 2 1.0901 3.2733e-06
	+ 4 0.945087 0
	+ 5 1.00009 7.99668e-06
	+ 6 109.47 0.000782618
	+---------------- Step 163000 ----- CPU = 442.0996 (sec) ----------------
	+TotEng = -3366.4453 KinEng = 658.6842 Temp = 304.0939
	+PotEng = -4025.1295 E_bond = 1.7434 E_angle = 3.3284
	+E_dihed = 1.0634 E_impro = 0.0000 E_vdwl = 740.0737
	+E_coul = 14696.0041 E_long = -19467.3424 Press = -358.2293
	+Volume = 10834.6854
	+SHAKE stats (type/ave/delta) on step 164000
	+ 2 1.09009 1.28295e-06
	+ 4 0.945082 0
	+ 5 1.00009 8.31422e-06
	+ 6 109.47 0.000703444
	+---------------- Step 164000 ----- CPU = 444.7043 (sec) ----------------
	+TotEng = -3343.8594 KinEng = 643.6519 Temp = 297.1539
	+PotEng = -3987.5112 E_bond = 1.6216 E_angle = 5.5031
	+E_dihed = 1.0227 E_impro = 0.0000 E_vdwl = 685.5941
	+E_coul = 14785.6050 E_long = -19466.8578 Press = -1979.0551
	+Volume = 11148.5500
	+SHAKE stats (type/ave/delta) on step 165000
	+ 2 1.08996 2.71435e-07
	+ 4 0.944965 0
	+ 5 0.999963 3.91681e-06
	+ 6 109.47 0.000366358
	+---------------- Step 165000 ----- CPU = 447.2721 (sec) ----------------
	+TotEng = -3361.6933 KinEng = 627.8732 Temp = 289.8694
	+PotEng = -3989.5664 E_bond = 0.6715 E_angle = 4.8929
	+E_dihed = 0.3694 E_impro = 0.0000 E_vdwl = 800.4957
	+E_coul = 14675.0523 E_long = -19471.0482 Press = 912.7221
	+Volume = 10949.2036
	+SHAKE stats (type/ave/delta) on step 166000
	+ 2 1.08995 3.02519e-07
	+ 4 0.944955 0
	+ 5 0.999953 4.86369e-06
	+ 6 109.47 0.000378002
	+---------------- Step 166000 ----- CPU = 449.8791 (sec) ----------------
	+TotEng = -3371.1606 KinEng = 628.8206 Temp = 290.3068
	+PotEng = -3999.9812 E_bond = 0.0611 E_angle = 4.6073
	+E_dihed = 1.1143 E_impro = 0.0000 E_vdwl = 736.0958
	+E_coul = 14727.1374 E_long = -19468.9972 Press = -807.9682
	+Volume = 11077.1712
	+SHAKE stats (type/ave/delta) on step 167000
	+ 2 1.08997 3.35018e-07
	+ 4 0.944971 0
	+ 5 0.99997 4.43229e-06
	+ 6 109.47 0.000380947
	+---------------- Step 167000 ----- CPU = 452.4697 (sec) ----------------
	+TotEng = -3355.0452 KinEng = 634.2988 Temp = 292.8359
	+PotEng = -3989.3440 E_bond = 1.1827 E_angle = 4.5638
	+E_dihed = 0.9274 E_impro = 0.0000 E_vdwl = 750.7536
	+E_coul = 14721.3084 E_long = -19468.0798 Press = 22.4121
	+Volume = 10811.4120
	+SHAKE stats (type/ave/delta) on step 168000
	+ 2 1.09004 7.56756e-08
	+ 4 0.945035 0
	+ 5 1.00004 4.0842e-06
	+ 6 109.47 0.000365758
	+---------------- Step 168000 ----- CPU = 455.0521 (sec) ----------------
	+TotEng = -3395.1164 KinEng = 656.3020 Temp = 302.9941
	+PotEng = -4051.4184 E_bond = 0.8173 E_angle = 6.7775
	+E_dihed = 0.4888 E_impro = 0.0000 E_vdwl = 781.1169
	+E_coul = 14629.2477 E_long = -19469.8665 Press = -350.9503
	+Volume = 10917.2481
	+SHAKE stats (type/ave/delta) on step 169000
	+ 2 1.09006 1.97689e-06
	+ 4 0.945057 0
	+ 5 1.00006 6.61546e-06
	+ 6 109.47 0.000585321
	+---------------- Step 169000 ----- CPU = 457.6615 (sec) ----------------
	+TotEng = -3348.7838 KinEng = 673.5730 Temp = 310.9676
	+PotEng = -4022.3569 E_bond = 0.5188 E_angle = 4.9250
	+E_dihed = 1.0086 E_impro = 0.0000 E_vdwl = 748.0401
	+E_coul = 14691.2128 E_long = -19468.0622 Press = -448.2288
	+Volume = 11005.8634
	+SHAKE stats (type/ave/delta) on step 170000
	+ 2 1.09008 8.05806e-06
	+ 4 0.94507 0
	+ 5 1.00007 1.12227e-05
	+ 6 109.47 0.00107723
	+---------------- Step 170000 ----- CPU = 460.2211 (sec) ----------------
	+TotEng = -3330.9472 KinEng = 668.9302 Temp = 308.8242
	+PotEng = -3999.8774 E_bond = 0.5479 E_angle = 6.4377
	+E_dihed = 1.3334 E_impro = 0.0000 E_vdwl = 723.1688
	+E_coul = 14734.9501 E_long = -19466.3154 Press = -1353.2387
	+Volume = 11247.9325
	+SHAKE stats (type/ave/delta) on step 171000
	+ 2 1.09008 1.31819e-06
	+ 4 0.945068 0
	+ 5 1.00007 3.63718e-06
	+ 6 109.47 0.000468383
	+---------------- Step 171000 ----- CPU = 462.9263 (sec) ----------------
	+TotEng = -3368.1139 KinEng = 630.3634 Temp = 291.0191
	+PotEng = -3998.4772 E_bond = 0.4419 E_angle = 7.0811
	+E_dihed = 0.3819 E_impro = 0.0000 E_vdwl = 807.8433
	+E_coul = 14652.3270 E_long = -19466.5524 Press = 853.8223
	+Volume = 10886.4744
	+SHAKE stats (type/ave/delta) on step 172000
	+ 2 1.08998 4.82368e-07
	+ 4 0.944986 0
	+ 5 0.999987 4.4605e-06
	+ 6 109.47 0.000412466
	+---------------- Step 172000 ----- CPU = 465.7232 (sec) ----------------
	+TotEng = -3370.5126 KinEng = 621.2147 Temp = 286.7954
	+PotEng = -3991.7273 E_bond = 0.6522 E_angle = 5.2413
	+E_dihed = 0.9159 E_impro = 0.0000 E_vdwl = 755.0616
	+E_coul = 14710.9986 E_long = -19464.5970 Press = -720.5764
	+Volume = 11075.7161
	+SHAKE stats (type/ave/delta) on step 173000
	+ 2 1.08998 3.50172e-07
	+ 4 0.944983 0
	+ 5 0.999982 4.85204e-06
	+ 6 109.47 0.000435205
	+---------------- Step 173000 ----- CPU = 468.4712 (sec) ----------------
	+TotEng = -3357.9758 KinEng = 637.8831 Temp = 294.4907
	+PotEng = -3995.8589 E_bond = 0.4427 E_angle = 7.6093
	+E_dihed = 1.3633 E_impro = 0.0000 E_vdwl = 805.8437
	+E_coul = 14658.1683 E_long = -19469.2862 Press = 619.4223
	+Volume = 11079.9728
	+SHAKE stats (type/ave/delta) on step 174000
	+ 2 1.09005 5.44819e-06
	+ 4 0.945044 0
	+ 5 1.00005 9.85346e-06
	+ 6 109.47 0.0010422
	+---------------- Step 174000 ----- CPU = 471.1766 (sec) ----------------
	+TotEng = -3387.5918 KinEng = 644.8088 Temp = 297.6880
	+PotEng = -4032.4006 E_bond = 0.2005 E_angle = 1.9634
	+E_dihed = 0.2617 E_impro = 0.0000 E_vdwl = 737.7401
	+E_coul = 14695.6870 E_long = -19468.2532 Press = -900.2342
	+Volume = 10997.5873
	+SHAKE stats (type/ave/delta) on step 175000
	+ 2 1.08996 2.10427e-06
	+ 4 0.944968 0
	+ 5 0.999968 7.29538e-06
	+ 6 109.47 0.000542703
	+---------------- Step 175000 ----- CPU = 473.8916 (sec) ----------------
	+TotEng = -3369.3254 KinEng = 630.3327 Temp = 291.0049
	+PotEng = -3999.6581 E_bond = 0.0366 E_angle = 5.8899
	+E_dihed = 2.7434 E_impro = 0.0000 E_vdwl = 807.9292
	+E_coul = 14650.4284 E_long = -19466.6857 Press = 705.3009
	+Volume = 10984.4979
	+SHAKE stats (type/ave/delta) on step 176000
	+ 2 1.08981 3.91928e-07
	+ 4 0.944837 0
	+ 5 0.999828 3.75324e-06
	+ 6 109.47 0.000382352
	+---------------- Step 176000 ----- CPU = 476.6482 (sec) ----------------
	+TotEng = -3306.9013 KinEng = 651.4411 Temp = 300.7500
	+PotEng = -3958.3424 E_bond = 0.3759 E_angle = 4.5923
	+E_dihed = 0.7095 E_impro = 0.0000 E_vdwl = 778.9882
	+E_coul = 14724.9603 E_long = -19467.9686 Press = 323.6854
	+Volume = 11097.3959
	+SHAKE stats (type/ave/delta) on step 177000
	+ 2 1.09002 1.14131e-06
	+ 4 0.945018 0
	+ 5 1.00002 6.02642e-06
	+ 6 109.47 0.000661599
	+---------------- Step 177000 ----- CPU = 479.4206 (sec) ----------------
	+TotEng = -3287.2102 KinEng = 658.5424 Temp = 304.0284
	+PotEng = -3945.7525 E_bond = 1.8284 E_angle = 3.6414
	+E_dihed = 0.0923 E_impro = 0.0000 E_vdwl = 797.4843
	+E_coul = 14719.6776 E_long = -19468.4766 Press = 913.4211
	+Volume = 11139.2792
	+SHAKE stats (type/ave/delta) on step 178000
	+ 2 1.09006 2.29879e-06
	+ 4 0.945052 0
	+ 5 1.00006 7.94628e-06
	+ 6 109.47 0.000953023
	+---------------- Step 178000 ----- CPU = 482.1972 (sec) ----------------
	+TotEng = -3371.0131 KinEng = 637.5123 Temp = 294.3195
	+PotEng = -4008.5254 E_bond = 0.2498 E_angle = 5.3079
	+E_dihed = 0.0362 E_impro = 0.0000 E_vdwl = 799.5352
	+E_coul = 14650.6038 E_long = -19464.2582 Press = 278.2771
	+Volume = 11139.2014
	+SHAKE stats (type/ave/delta) on step 179000
	+ 2 1.08997 2.08049e-06
	+ 4 0.944976 0
	+ 5 0.999975 1.01886e-05
	+ 6 109.47 0.00092991
	+---------------- Step 179000 ----- CPU = 484.8945 (sec) ----------------
	+TotEng = -3352.4448 KinEng = 651.3476 Temp = 300.7068
	+PotEng = -4003.7924 E_bond = 0.9277 E_angle = 2.8799
	+E_dihed = 1.0022 E_impro = 0.0000 E_vdwl = 793.9468
	+E_coul = 14662.5712 E_long = -19465.1202 Press = 527.9295
	+Volume = 10782.7750
	+SHAKE stats (type/ave/delta) on step 180000
	+ 2 1.09009 5.78698e-07
	+ 4 0.945078 0
	+ 5 1.00008 4.58279e-06
	+ 6 109.47 0.00046825
	+---------------- Step 180000 ----- CPU = 487.6166 (sec) ----------------
	+TotEng = -3359.6161 KinEng = 638.8152 Temp = 294.9210
	+PotEng = -3998.4313 E_bond = 1.6234 E_angle = 4.2536
	+E_dihed = 0.0644 E_impro = 0.0000 E_vdwl = 763.2143
	+E_coul = 14700.4544 E_long = -19468.0414 Press = -12.1727
	+Volume = 10898.2342
	+SHAKE stats (type/ave/delta) on step 181000
	+ 2 1.09012 3.93674e-07
	+ 4 0.945108 0
	+ 5 1.00012 4.27272e-06
	+ 6 109.47 0.000406433
	+---------------- Step 181000 ----- CPU = 490.3822 (sec) ----------------
	+TotEng = -3316.6627 KinEng = 668.3666 Temp = 308.5639
	+PotEng = -3985.0293 E_bond = 0.5758 E_angle = 3.7053
	+E_dihed = 1.3990 E_impro = 0.0000 E_vdwl = 772.1002
	+E_coul = 14706.9627 E_long = -19469.7723 Press = 483.0047
	+Volume = 10785.5671
	+SHAKE stats (type/ave/delta) on step 182000
	+ 2 1.09002 5.50921e-07
	+ 4 0.945019 0
	+ 5 1.00002 4.93425e-06
	+ 6 109.47 0.000375438
	+---------------- Step 182000 ----- CPU = 493.1194 (sec) ----------------
	+TotEng = -3323.1182 KinEng = 667.4383 Temp = 308.1354
	+PotEng = -3990.5565 E_bond = 0.5546 E_angle = 4.5788
	+E_dihed = 0.3153 E_impro = 0.0000 E_vdwl = 780.3800
	+E_coul = 14693.0325 E_long = -19469.4176 Press = 599.6151
	+Volume = 10738.4155
	+SHAKE stats (type/ave/delta) on step 183000
	+ 2 1.08987 1.62348e-06
	+ 4 0.944888 0
	+ 5 0.999881 1.10391e-05
	+ 6 109.47 0.000769253
	+---------------- Step 183000 ----- CPU = 495.9197 (sec) ----------------
	+TotEng = -3327.1363 KinEng = 654.3763 Temp = 302.1051
	+PotEng = -3981.5126 E_bond = 0.8074 E_angle = 5.1172
	+E_dihed = 0.1519 E_impro = 0.0000 E_vdwl = 787.3785
	+E_coul = 14690.4521 E_long = -19465.4197 Press = 497.9520
	+Volume = 11090.1227
	+SHAKE stats (type/ave/delta) on step 184000
	+ 2 1.08999 1.21682e-06
	+ 4 0.944992 0
	+ 5 0.999992 6.49871e-06
	+ 6 109.47 0.000583317
	+---------------- Step 184000 ----- CPU = 498.6955 (sec) ----------------
	+TotEng = -3363.0121 KinEng = 679.7408 Temp = 313.8151
	+PotEng = -4042.7529 E_bond = 0.1823 E_angle = 3.9500
	+E_dihed = 1.1600 E_impro = 0.0000 E_vdwl = 790.0513
	+E_coul = 14630.1418 E_long = -19468.2383 Press = 83.7173
	+Volume = 11048.2247
	+SHAKE stats (type/ave/delta) on step 185000
	+ 2 1.08995 3.04098e-06
	+ 4 0.944954 0
	+ 5 0.999953 9.00507e-06
	+ 6 109.47 0.000928568
	+---------------- Step 185000 ----- CPU = 501.2562 (sec) ----------------
	+TotEng = -3370.6097 KinEng = 635.3102 Temp = 293.3029
	+PotEng = -4005.9199 E_bond = 0.8065 E_angle = 1.8021
	+E_dihed = 1.2224 E_impro = 0.0000 E_vdwl = 787.4327
	+E_coul = 14669.3492 E_long = -19466.5329 Press = 620.9410
	+Volume = 10900.8974
	+SHAKE stats (type/ave/delta) on step 186000
	+ 2 1.09009 1.80505e-06
	+ 4 0.945077 0
	+ 5 1.00009 7.07594e-06
	+ 6 109.47 0.000569213
	+---------------- Step 186000 ----- CPU = 503.8107 (sec) ----------------
	+TotEng = -3340.7476 KinEng = 645.3232 Temp = 297.9255
	+PotEng = -3986.0708 E_bond = 1.8147 E_angle = 4.1740
	+E_dihed = 0.1949 E_impro = 0.0000 E_vdwl = 781.9817
	+E_coul = 14692.2288 E_long = -19466.4649 Press = 92.1714
	+Volume = 10981.4691
	+SHAKE stats (type/ave/delta) on step 187000
	+ 2 1.09 6.50212e-06
	+ 4 0.945003 0
	+ 5 1 1.73553e-05
	+ 6 109.47 0.00171061
	+---------------- Step 187000 ----- CPU = 506.3790 (sec) ----------------
	+TotEng = -3351.8642 KinEng = 669.4843 Temp = 309.0800
	+PotEng = -4021.3485 E_bond = 0.4434 E_angle = 3.9580
	+E_dihed = 0.4699 E_impro = 0.0000 E_vdwl = 754.1880
	+E_coul = 14687.5455 E_long = -19467.9534 Press = -486.3771
	+Volume = 11104.0138
	+SHAKE stats (type/ave/delta) on step 188000
	+ 2 1.08995 2.23564e-06
	+ 4 0.944955 0
	+ 5 0.999954 5.82241e-06
	+ 6 109.47 0.000498712
	+---------------- Step 188000 ----- CPU = 509.0169 (sec) ----------------
	+TotEng = -3340.2278 KinEng = 656.8189 Temp = 303.2328
	+PotEng = -3997.0467 E_bond = 0.0867 E_angle = 3.4669
	+E_dihed = 0.3518 E_impro = 0.0000 E_vdwl = 736.6889
	+E_coul = 14731.4378 E_long = -19469.0788 Press = -753.2866
	+Volume = 11067.1700
	+SHAKE stats (type/ave/delta) on step 189000
	+ 2 1.09002 9.70211e-07
	+ 4 0.945017 0
	+ 5 1.00002 4.45178e-06
	+ 6 109.47 0.000476598
	+---------------- Step 189000 ----- CPU = 511.6445 (sec) ----------------
	+TotEng = -3399.8007 KinEng = 647.4445 Temp = 298.9049
	+PotEng = -4047.2452 E_bond = 0.1897 E_angle = 4.8712
	+E_dihed = 0.3938 E_impro = 0.0000 E_vdwl = 747.8475
	+E_coul = 14668.4340 E_long = -19468.9814 Press = -511.3856
	+Volume = 10760.7149
	+SHAKE stats (type/ave/delta) on step 190000
	+ 2 1.08997 3.93408e-07
	+ 4 0.944972 0
	+ 5 0.999971 4.73714e-06
	+ 6 109.47 0.000391916
	+---------------- Step 190000 ----- CPU = 514.2642 (sec) ----------------
	+TotEng = -3352.1398 KinEng = 612.0349 Temp = 282.5574
	+PotEng = -3964.1747 E_bond = 0.1352 E_angle = 3.4566
	+E_dihed = 0.1413 E_impro = 0.0000 E_vdwl = 761.4965
	+E_coul = 14740.3650 E_long = -19469.7694 Press = 278.9532
	+Volume = 10828.6986
	+SHAKE stats (type/ave/delta) on step 191000
	+ 2 1.08999 1.48537e-06
	+ 4 0.944989 0
	+ 5 0.999989 4.80323e-06
	+ 6 109.47 0.000375708
	+---------------- Step 191000 ----- CPU = 516.9010 (sec) ----------------
	+TotEng = -3287.8264 KinEng = 691.0689 Temp = 319.0449
	+PotEng = -3978.8953 E_bond = 0.4637 E_angle = 3.0558
	+E_dihed = 2.4047 E_impro = 0.0000 E_vdwl = 779.9782
	+E_coul = 14698.6750 E_long = -19463.4728 Press = 604.9507
	+Volume = 10908.5669
	+SHAKE stats (type/ave/delta) on step 192000
	+ 2 1.09 1.15686e-06
	+ 4 0.945001 0
	+ 5 1 6.90693e-06
	+ 6 109.47 0.000655293
	+---------------- Step 192000 ----- CPU = 519.5537 (sec) ----------------
	+TotEng = -3380.1855 KinEng = 626.0736 Temp = 289.0386
	+PotEng = -4006.2591 E_bond = 1.0730 E_angle = 3.2569
	+E_dihed = 1.2277 E_impro = 0.0000 E_vdwl = 744.5572
	+E_coul = 14711.6221 E_long = -19467.9960 Press = -965.9761
	+Volume = 11064.8599
	+SHAKE stats (type/ave/delta) on step 193000
	+ 2 1.08999 9.14393e-07
	+ 4 0.944991 0
	+ 5 0.999991 5.33625e-06
	+ 6 109.47 0.000471685
	+---------------- Step 193000 ----- CPU = 522.1376 (sec) ----------------
	+TotEng = -3326.6986 KinEng = 658.7854 Temp = 304.1406
	+PotEng = -3985.4840 E_bond = 0.5943 E_angle = 3.2995
	+E_dihed = 0.1497 E_impro = 0.0000 E_vdwl = 728.1501
	+E_coul = 14751.0049 E_long = -19468.6825 Press = -445.8709
	+Volume = 10863.8903
	+SHAKE stats (type/ave/delta) on step 194000
	+ 2 1.09003 2.90293e-07
	+ 4 0.945026 8.88178e-16
	+ 5 1.00003 3.55452e-06
	+ 6 109.47 0.000359772
	+---------------- Step 194000 ----- CPU = 524.6985 (sec) ----------------
	+TotEng = -3296.6211 KinEng = 644.5407 Temp = 297.5643
	+PotEng = -3941.1618 E_bond = 1.3572 E_angle = 6.0486
	+E_dihed = 0.2236 E_impro = 0.0000 E_vdwl = 722.1996
	+E_coul = 14797.7771 E_long = -19468.7678 Press = -805.3909
	+Volume = 10990.0846
	+SHAKE stats (type/ave/delta) on step 195000
	+ 2 1.08999 7.79673e-06
	+ 4 0.944994 1.11022e-15
	+ 5 0.999995 9.62799e-06
	+ 6 109.47 0.00138031
	+---------------- Step 195000 ----- CPU = 527.4014 (sec) ----------------
	+TotEng = -3295.3684 KinEng = 671.7202 Temp = 310.1122
	+PotEng = -3967.0886 E_bond = 0.2136 E_angle = 5.7340
	+E_dihed = 0.7120 E_impro = 0.0000 E_vdwl = 755.4655
	+E_coul = 14737.8900 E_long = -19467.1037 Press = 427.5999
	+Volume = 10792.8869
	+SHAKE stats (type/ave/delta) on step 196000
	+ 2 1.08997 2.92503e-07
	+ 4 0.944978 0
	+ 5 0.999978 4.21251e-06
	+ 6 109.47 0.000425553
	+---------------- Step 196000 ----- CPU = 530.0856 (sec) ----------------
	+TotEng = -3330.3788 KinEng = 633.8492 Temp = 292.6284
	+PotEng = -3964.2281 E_bond = 0.0138 E_angle = 5.7193
	+E_dihed = 0.1116 E_impro = 0.0000 E_vdwl = 759.3937
	+E_coul = 14737.9173 E_long = -19467.3837 Press = 291.4282
	+Volume = 10868.5553
	+SHAKE stats (type/ave/delta) on step 197000
	+ 2 1.08993 1.74008e-06
	+ 4 0.944936 4.44089e-16
	+ 5 0.999933 6.11847e-06
	+ 6 109.47 0.00058512
	+---------------- Step 197000 ----- CPU = 532.6158 (sec) ----------------
	+TotEng = -3349.5188 KinEng = 667.8858 Temp = 308.3420
	+PotEng = -4017.4046 E_bond = 0.1091 E_angle = 3.9496
	+E_dihed = 1.4112 E_impro = 0.0000 E_vdwl = 765.0366
	+E_coul = 14680.7549 E_long = -19468.6661 Press = -187.6319
	+Volume = 10913.1175
	+SHAKE stats (type/ave/delta) on step 198000
	+ 2 1.09011 3.20793e-06
	+ 4 0.945098 0
	+ 5 1.0001 7.5559e-06
	+ 6 109.47 0.000584845
	+---------------- Step 198000 ----- CPU = 535.1923 (sec) ----------------
	+TotEng = -3388.1982 KinEng = 638.9168 Temp = 294.9679
	+PotEng = -4027.1150 E_bond = 0.4803 E_angle = 3.7784
	+E_dihed = 0.9069 E_impro = 0.0000 E_vdwl = 781.8275
	+E_coul = 14651.5792 E_long = -19465.6874 Press = -110.1877
	+Volume = 10977.0119
	+SHAKE stats (type/ave/delta) on step 199000
	+ 2 1.08996 1.38947e-06
	+ 4 0.944963 0
	+ 5 0.999963 6.9237e-06
	+ 6 109.47 0.000600577
	+---------------- Step 199000 ----- CPU = 537.7683 (sec) ----------------
	+TotEng = -3324.0719 KinEng = 671.8436 Temp = 310.1692
	+PotEng = -3995.9155 E_bond = 1.3414 E_angle = 2.8567
	+E_dihed = 0.0780 E_impro = 0.0000 E_vdwl = 749.6426
	+E_coul = 14716.9307 E_long = -19466.7650 Press = -100.2795
	+Volume = 10995.5636
	+SHAKE stats (type/ave/delta) on step 200000
	+ 2 1.09012 2.45647e-06
	+ 4 0.9451 0
	+ 5 1.00011 5.95714e-06
	+ 6 109.47 0.000702212
	+---------------- Step 200000 ----- CPU = 540.3052 (sec) ----------------
	+TotEng = -3301.2766 KinEng = 660.4171 Temp = 304.8939
	+PotEng = -3961.6937 E_bond = 0.5171 E_angle = 2.4239
	+E_dihed = 0.6752 E_impro = 0.0000 E_vdwl = 765.2388
	+E_coul = 14737.2100 E_long = -19467.7587 Press = 77.0552
	+Volume = 11162.9141
	+SHAKE stats (type/ave/delta) on step 201000
	+ 2 1.08993 1.89992e-07
	+ 4 0.944939 1.22125e-15
	+ 5 0.999936 4.77878e-06
	+ 6 109.47 0.000384642
	+---------------- Step 201000 ----- CPU = 542.8806 (sec) ----------------
	+TotEng = -3325.4135 KinEng = 660.1922 Temp = 304.7901
	+PotEng = -3985.6057 E_bond = 0.8368 E_angle = 4.6355
	+E_dihed = 1.4061 E_impro = 0.0000 E_vdwl = 708.5240
	+E_coul = 14767.5491 E_long = -19468.5571 Press = -1419.7356
	+Volume = 11119.8425
	+SHAKE stats (type/ave/delta) on step 202000
	+ 2 1.08995 6.08133e-07
	+ 4 0.944956 0
	+ 5 0.999955 5.02108e-06
	+ 6 109.47 0.000545433
	+---------------- Step 202000 ----- CPU = 545.4875 (sec) ----------------
	+TotEng = -3414.9763 KinEng = 599.5154 Temp = 276.7775
	+PotEng = -4014.4917 E_bond = 0.2866 E_angle = 6.3552
	+E_dihed = 0.7234 E_impro = 0.0000 E_vdwl = 771.3376
	+E_coul = 14673.4594 E_long = -19466.6539 Press = -193.3142
	+Volume = 10944.2681
	+SHAKE stats (type/ave/delta) on step 203000
	+ 2 1.08986 1.19528e-06
	+ 4 0.944877 0
	+ 5 0.999872 5.188e-06
	+ 6 109.47 0.000453558
	+---------------- Step 203000 ----- CPU = 548.1019 (sec) ----------------
	+TotEng = -3383.6051 KinEng = 614.2715 Temp = 283.5899
	+PotEng = -3997.8766 E_bond = 0.0328 E_angle = 4.6199
	+E_dihed = 0.1368 E_impro = 0.0000 E_vdwl = 755.4775
	+E_coul = 14710.3215 E_long = -19468.4650 Press = -489.1301
	+Volume = 11169.2527
	+SHAKE stats (type/ave/delta) on step 204000
	+ 2 1.09 5.02066e-07
	+ 4 0.944998 1.66533e-15
	+ 5 0.999999 5.04701e-06
	+ 6 109.47 0.000457224
	+---------------- Step 204000 ----- CPU = 550.7077 (sec) ----------------
	+TotEng = -3340.9796 KinEng = 665.8052 Temp = 307.3814
	+PotEng = -4006.7848 E_bond = 0.1217 E_angle = 4.2936
	+E_dihed = 0.1298 E_impro = 0.0000 E_vdwl = 759.4053
	+E_coul = 14695.0222 E_long = -19465.7574 Press = -311.3645
	+Volume = 10950.2978
	+SHAKE stats (type/ave/delta) on step 205000
	+ 2 1.08999 7.36143e-07
	+ 4 0.94499 0
	+ 5 0.99999 5.36998e-06
	+ 6 109.47 0.00040172
	+---------------- Step 205000 ----- CPU = 553.3378 (sec) ----------------
	+TotEng = -3318.9274 KinEng = 683.7987 Temp = 315.6885
	+PotEng = -4002.7261 E_bond = 0.3373 E_angle = 4.4262
	+E_dihed = 0.3150 E_impro = 0.0000 E_vdwl = 731.1751
	+E_coul = 14727.6764 E_long = -19466.6561 Press = -742.4814
	+Volume = 10983.9439
	+SHAKE stats (type/ave/delta) on step 206000
	+ 2 1.08995 9.78589e-08
	+ 4 0.944958 0
	+ 5 0.999956 4.01265e-06
	+ 6 109.47 0.000360185
	+---------------- Step 206000 ----- CPU = 555.9615 (sec) ----------------
	+TotEng = -3340.3151 KinEng = 676.3638 Temp = 312.2560
	+PotEng = -4016.6789 E_bond = 0.0505 E_angle = 3.4225
	+E_dihed = 0.8394 E_impro = 0.0000 E_vdwl = 773.9504
	+E_coul = 14674.5250 E_long = -19469.4666 Press = 158.4170
	+Volume = 10882.6932
	+SHAKE stats (type/ave/delta) on step 207000
	+ 2 1.08987 1.30444e-06
	+ 4 0.944886 0
	+ 5 0.99988 8.4874e-06
	+ 6 109.47 0.000784171
	+---------------- Step 207000 ----- CPU = 558.6760 (sec) ----------------
	+TotEng = -3385.6268 KinEng = 667.3599 Temp = 308.0992
	+PotEng = -4052.9866 E_bond = 0.0803 E_angle = 2.8023
	+E_dihed = 0.0902 E_impro = 0.0000 E_vdwl = 782.0867
	+E_coul = 14632.2204 E_long = -19470.2666 Press = -55.8022
	+Volume = 10828.0432
	+SHAKE stats (type/ave/delta) on step 208000
	+ 2 1.09022 4.78701e-07
	+ 4 0.945192 0
	+ 5 1.0002 4.68933e-06
	+ 6 109.47 0.000421555
	+---------------- Step 208000 ----- CPU = 561.4038 (sec) ----------------
	+TotEng = -3300.2228 KinEng = 663.7378 Temp = 306.4270
	+PotEng = -3963.9606 E_bond = 1.0022 E_angle = 4.9517
	+E_dihed = 0.7535 E_impro = 0.0000 E_vdwl = 744.4662
	+E_coul = 14751.6489 E_long = -19466.7831 Press = -451.0670
	+Volume = 11221.0643
	+SHAKE stats (type/ave/delta) on step 209000
	+ 2 1.08998 1.67111e-06
	+ 4 0.944985 0
	+ 5 0.999985 5.43484e-06
	+ 6 109.47 0.000548126
	+---------------- Step 209000 ----- CPU = 564.1892 (sec) ----------------
	+TotEng = -3355.0104 KinEng = 674.1548 Temp = 311.2362
	+PotEng = -4029.1652 E_bond = 0.0108 E_angle = 5.8620
	+E_dihed = 0.2052 E_impro = 0.0000 E_vdwl = 742.8127
	+E_coul = 14688.9822 E_long = -19467.0382 Press = -876.1161
	+Volume = 11122.9451
	+SHAKE stats (type/ave/delta) on step 210000
	+ 2 1.09005 2.6027e-06
	+ 4 0.945037 0
	+ 5 1.00004 8.90301e-06
	+ 6 109.47 0.00069641
	+---------------- Step 210000 ----- CPU = 566.7904 (sec) ----------------
	+TotEng = -3392.5047 KinEng = 662.4850 Temp = 305.8486
	+PotEng = -4054.9897 E_bond = 0.4681 E_angle = 3.8991
	+E_dihed = 0.6640 E_impro = 0.0000 E_vdwl = 794.3286
	+E_coul = 14613.7045 E_long = -19468.0540 Press = 151.8181
	+Volume = 10867.2638
	+SHAKE stats (type/ave/delta) on step 211000
	+ 2 1.09001 3.26688e-06
	+ 4 0.945007 0
	+ 5 1.00001 1.11682e-05
	+ 6 109.47 0.000873083
	+---------------- Step 211000 ----- CPU = 569.3469 (sec) ----------------
	+TotEng = -3333.9689 KinEng = 617.6160 Temp = 285.1340
	+PotEng = -3951.5848 E_bond = 0.3891 E_angle = 2.9628
	+E_dihed = 2.2515 E_impro = 0.0000 E_vdwl = 744.6285
	+E_coul = 14764.7593 E_long = -19466.5761 Press = -239.2894
	+Volume = 11091.4866
	+SHAKE stats (type/ave/delta) on step 212000
	+ 2 1.08991 2.00029e-06
	+ 4 0.944925 0
	+ 5 0.999921 5.21372e-06
	+ 6 109.47 0.000502033
	+---------------- Step 212000 ----- CPU = 571.9107 (sec) ----------------
	+TotEng = -3327.7270 KinEng = 640.0165 Temp = 295.4756
	+PotEng = -3967.7435 E_bond = 0.0547 E_angle = 3.3604
	+E_dihed = 1.2082 E_impro = 0.0000 E_vdwl = 747.8360
	+E_coul = 14745.6621 E_long = -19465.8649 Press = -90.1140
	+Volume = 10962.4210
	+SHAKE stats (type/ave/delta) on step 213000
	+ 2 1.09 1.35404e-06
	+ 4 0.944997 0
	+ 5 0.999998 5.41965e-06
	+ 6 109.47 0.000474842
	+---------------- Step 213000 ----- CPU = 574.5061 (sec) ----------------
	+TotEng = -3372.5884 KinEng = 635.9294 Temp = 293.5887
	+PotEng = -4008.5178 E_bond = 0.0320 E_angle = 4.4452
	+E_dihed = 0.1545 E_impro = 0.0000 E_vdwl = 769.7395
	+E_coul = 14684.5559 E_long = -19467.4450 Press = -43.8197
	+Volume = 10795.5207
	+SHAKE stats (type/ave/delta) on step 214000
	+ 2 1.09003 8.277e-07
	+ 4 0.945028 0
	+ 5 1.00003 6.97454e-06
	+ 6 109.47 0.00067898
	+---------------- Step 214000 ----- CPU = 577.0929 (sec) ----------------
	+TotEng = -3335.5077 KinEng = 631.0336 Temp = 291.3285
	+PotEng = -3966.5413 E_bond = 1.0530 E_angle = 2.1259
	+E_dihed = 1.8941 E_impro = 0.0000 E_vdwl = 719.2294
	+E_coul = 14776.0898 E_long = -19466.9336 Press = -1027.2892
	+Volume = 11063.1561
	+SHAKE stats (type/ave/delta) on step 215000
	+ 2 1.08995 3.09374e-06
	+ 4 0.944953 0
	+ 5 0.999953 1.47687e-05
	+ 6 109.47 0.00118314
	+---------------- Step 215000 ----- CPU = 579.6211 (sec) ----------------
	+TotEng = -3391.7045 KinEng = 628.0303 Temp = 289.9420
	+PotEng = -4019.7349 E_bond = 0.3162 E_angle = 3.6984
	+E_dihed = 0.8990 E_impro = 0.0000 E_vdwl = 799.6206
	+E_coul = 14642.2320 E_long = -19466.5010 Press = 678.0803
	+Volume = 10876.6034
	+SHAKE stats (type/ave/delta) on step 216000
	+ 2 1.09003 3.63907e-06
	+ 4 0.945029 0
	+ 5 1.00003 6.72335e-06
	+ 6 109.47 0.000587571
	+---------------- Step 216000 ----- CPU = 582.2553 (sec) ----------------
	+TotEng = -3360.6418 KinEng = 658.4893 Temp = 304.0039
	+PotEng = -4019.1311 E_bond = 0.2866 E_angle = 2.9542
	+E_dihed = 0.3711 E_impro = 0.0000 E_vdwl = 792.9854
	+E_coul = 14652.0647 E_long = -19467.7931 Press = 667.1445
	+Volume = 10738.2135
	+SHAKE stats (type/ave/delta) on step 217000
	+ 2 1.08999 2.62442e-06
	+ 4 0.944996 0
	+ 5 0.999988 1.13634e-05
	+ 6 109.47 0.000956814
	+---------------- Step 217000 ----- CPU = 584.9120 (sec) ----------------
	+TotEng = -3289.5984 KinEng = 668.5429 Temp = 308.6454
	+PotEng = -3958.1413 E_bond = 0.7109 E_angle = 3.5370
	+E_dihed = 1.3235 E_impro = 0.0000 E_vdwl = 803.2187
	+E_coul = 14695.6964 E_long = -19462.6278 Press = 1459.1622
	+Volume = 10756.0685
	+SHAKE stats (type/ave/delta) on step 218000
	+ 2 1.0899 3.10678e-07
	+ 4 0.944915 0
	+ 5 0.999911 4.53013e-06
	+ 6 109.47 0.000383825
	+---------------- Step 218000 ----- CPU = 587.5041 (sec) ----------------
	+TotEng = -3327.8408 KinEng = 668.6075 Temp = 308.6752
	+PotEng = -3996.4483 E_bond = 0.5970 E_angle = 5.1698
	+E_dihed = 1.9458 E_impro = 0.0000 E_vdwl = 762.6979
	+E_coul = 14698.9966 E_long = -19465.8554 Press = -307.5346
	+Volume = 11059.1611
	+SHAKE stats (type/ave/delta) on step 219000
	+ 2 1.09001 1.7043e-07
	+ 4 0.945009 0
	+ 5 1.00001 6.54797e-06
	+ 6 109.47 0.000439674
	+---------------- Step 219000 ----- CPU = 590.0600 (sec) ----------------
	+TotEng = -3328.0471 KinEng = 665.0211 Temp = 307.0194
	+PotEng = -3993.0681 E_bond = 0.8838 E_angle = 3.2472
	+E_dihed = 2.5755 E_impro = 0.0000 E_vdwl = 768.6676
	+E_coul = 14698.6956 E_long = -19467.1378 Press = -11.6029
	+Volume = 11130.4433
	+SHAKE stats (type/ave/delta) on step 220000
	+ 2 1.08997 2.47285e-06
	+ 4 0.944976 0
	+ 5 0.999976 8.229e-06
	+ 6 109.47 0.000681989
	+---------------- Step 220000 ----- CPU = 592.6618 (sec) ----------------
	+TotEng = -3251.4202 KinEng = 662.4564 Temp = 305.8354
	+PotEng = -3913.8766 E_bond = 0.2420 E_angle = 4.4942
	+E_dihed = 0.4594 E_impro = 0.0000 E_vdwl = 744.0358
	+E_coul = 14805.6422 E_long = -19468.7501 Press = -64.4136
	+Volume = 11288.4436
	+SHAKE stats (type/ave/delta) on step 221000
	+ 2 1.09002 8.31272e-07
	+ 4 0.945015 0
	+ 5 1.00002 4.66699e-06
	+ 6 109.47 0.000569755
	+---------------- Step 221000 ----- CPU = 595.3370 (sec) ----------------
	+TotEng = -3340.0109 KinEng = 631.6552 Temp = 291.6154
	+PotEng = -3971.6661 E_bond = 0.4817 E_angle = 4.0235
	+E_dihed = 0.1882 E_impro = 0.0000 E_vdwl = 740.6619
	+E_coul = 14751.0294 E_long = -19468.0508 Press = -191.7220
	+Volume = 10911.8829
	+SHAKE stats (type/ave/delta) on step 222000
	+ 2 1.09009 1.18154e-07
	+ 4 0.945074 0
	+ 5 1.00008 3.97785e-06
	+ 6 109.47 0.0003608
	+---------------- Step 222000 ----- CPU = 597.9666 (sec) ----------------
	+TotEng = -3337.0153 KinEng = 655.8506 Temp = 302.7857
	+PotEng = -3992.8659 E_bond = 0.9175 E_angle = 3.5632
	+E_dihed = 0.1645 E_impro = 0.0000 E_vdwl = 735.8995
	+E_coul = 14732.1477 E_long = -19465.5583 Press = -971.1274
	+Volume = 11252.1268
	+SHAKE stats (type/ave/delta) on step 223000
	+ 2 1.09009 2.26004e-06
	+ 4 0.945077 1.55431e-15
	+ 5 1.00008 1.04477e-05
	+ 6 109.47 0.00102258
	+---------------- Step 223000 ----- CPU = 600.5176 (sec) ----------------
	+TotEng = -3321.5751 KinEng = 673.9106 Temp = 311.1234
	+PotEng = -3995.4857 E_bond = 0.0898 E_angle = 3.1790
	+E_dihed = 1.1557 E_impro = 0.0000 E_vdwl = 774.7689
	+E_coul = 14690.3081 E_long = -19464.9871 Press = 258.8460
	+Volume = 10949.4011
	+SHAKE stats (type/ave/delta) on step 224000
	+ 2 1.09 1.26366e-06
	+ 4 0.945003 1.44329e-15
	+ 5 1 6.92207e-06
	+ 6 109.47 0.000636909
	+---------------- Step 224000 ----- CPU = 603.0786 (sec) ----------------
	+TotEng = -3363.2971 KinEng = 649.9380 Temp = 300.0560
	+PotEng = -4013.2350 E_bond = 0.6058 E_angle = 3.5212
	+E_dihed = 0.4760 E_impro = 0.0000 E_vdwl = 793.2134
	+E_coul = 14657.4047 E_long = -19468.4562 Press = 118.7336
	+Volume = 11124.0145
	+SHAKE stats (type/ave/delta) on step 225000
	+ 2 1.08996 1.85392e-06
	+ 4 0.944965 0
	+ 5 0.999964 1.00933e-05
	+ 6 109.47 0.000840426
	+---------------- Step 225000 ----- CPU = 605.6912 (sec) ----------------
	+TotEng = -3272.7013 KinEng = 678.6554 Temp = 313.3140
	+PotEng = -3951.3567 E_bond = 0.1533 E_angle = 3.7801
	+E_dihed = 0.7113 E_impro = 0.0000 E_vdwl = 735.5786
	+E_coul = 14773.8636 E_long = -19465.4435 Press = -394.4152
	+Volume = 11062.6524
	+SHAKE stats (type/ave/delta) on step 226000
	+ 2 1.09006 1.61208e-06
	+ 4 0.945054 0
	+ 5 1.00006 8.5005e-06
	+ 6 109.47 0.000804029
	+---------------- Step 226000 ----- CPU = 608.2359 (sec) ----------------
	+TotEng = -3379.2003 KinEng = 647.9112 Temp = 299.1203
	+PotEng = -4027.1115 E_bond = 0.5859 E_angle = 1.3081
	+E_dihed = 0.2138 E_impro = 0.0000 E_vdwl = 799.1307
	+E_coul = 14637.1208 E_long = -19465.4708 Press = 625.6524
	+Volume = 10884.2884
	+SHAKE stats (type/ave/delta) on step 227000
	+ 2 1.09002 7.42497e-07
	+ 4 0.945023 0
	+ 5 1.00002 5.85243e-06
	+ 6 109.47 0.000636306
	+---------------- Step 227000 ----- CPU = 610.8222 (sec) ----------------
	+TotEng = -3361.0629 KinEng = 659.4287 Temp = 304.4376
	+PotEng = -4020.4915 E_bond = 0.1069 E_angle = 6.1410
	+E_dihed = 0.6938 E_impro = 0.0000 E_vdwl = 813.6684
	+E_coul = 14627.7624 E_long = -19468.8640 Press = 705.9980
	+Volume = 10982.2379
	+SHAKE stats (type/ave/delta) on step 228000
	+ 2 1.08995 2.1788e-06
	+ 4 0.944957 0
	+ 5 0.999958 1.04112e-05
	+ 6 109.47 0.000911313
	+---------------- Step 228000 ----- CPU = 613.3966 (sec) ----------------
	+TotEng = -3332.1044 KinEng = 665.0487 Temp = 307.0322
	+PotEng = -3997.1531 E_bond = 0.0710 E_angle = 5.0156
	+E_dihed = 1.5297 E_impro = 0.0000 E_vdwl = 816.5673
	+E_coul = 14647.7900 E_long = -19468.1268 Press = 1095.2505
	+Volume = 10923.0665
	+SHAKE stats (type/ave/delta) on step 229000
	+ 2 1.09006 3.31691e-06
	+ 4 0.945054 0
	+ 5 1.00006 8.41467e-06
	+ 6 109.47 0.000989102
	+---------------- Step 229000 ----- CPU = 615.9443 (sec) ----------------
	+TotEng = -3370.0647 KinEng = 660.1971 Temp = 304.7923
	+PotEng = -4030.2618 E_bond = 0.5455 E_angle = 4.4006
	+E_dihed = 1.5216 E_impro = 0.0000 E_vdwl = 769.9516
	+E_coul = 14660.7883 E_long = -19467.4694 Press = -317.4343
	+Volume = 11194.0484
	+SHAKE stats (type/ave/delta) on step 230000
	+ 2 1.09008 1.11228e-07
	+ 4 0.945072 0
	+ 5 1.00008 4.76482e-06
	+ 6 109.47 0.000356967
	+---------------- Step 230000 ----- CPU = 618.4952 (sec) ----------------
	+TotEng = -3341.7831 KinEng = 648.8817 Temp = 299.5684
	+PotEng = -3990.6648 E_bond = 0.6141 E_angle = 3.9122
	+E_dihed = 0.1521 E_impro = 0.0000 E_vdwl = 763.3805
	+E_coul = 14708.9253 E_long = -19467.6491 Press = -209.5786
	+Volume = 10991.0733
	+SHAKE stats (type/ave/delta) on step 231000
	+ 2 1.08997 5.38916e-07
	+ 4 0.944974 0
	+ 5 0.999973 6.02476e-06
	+ 6 109.47 0.000382779
	+---------------- Step 231000 ----- CPU = 621.1029 (sec) ----------------
	+TotEng = -3327.1757 KinEng = 681.5885 Temp = 314.6681
	+PotEng = -4008.7642 E_bond = 0.1636 E_angle = 3.9880
	+E_dihed = 1.7365 E_impro = 0.0000 E_vdwl = 755.6183
	+E_coul = 14698.9400 E_long = -19469.2106 Press = -134.2515
	+Volume = 10896.3068
	+SHAKE stats (type/ave/delta) on step 232000
	+ 2 1.09015 4.98292e-07
	+ 4 0.945133 0
	+ 5 1.00014 8.00365e-06
	+ 6 109.47 0.000598587
	+---------------- Step 232000 ----- CPU = 623.6889 (sec) ----------------
	+TotEng = -3348.4940 KinEng = 654.5935 Temp = 302.2054
	+PotEng = -4003.0875 E_bond = 1.1424 E_angle = 3.6183
	+E_dihed = 0.9453 E_impro = 0.0000 E_vdwl = 765.0590
	+E_coul = 14694.4828 E_long = -19468.3353 Press = -446.1057
	+Volume = 11104.2667
	+SHAKE stats (type/ave/delta) on step 233000
	+ 2 1.08994 2.35655e-07
	+ 4 0.944949 0
	+ 5 0.999947 5.68154e-06
	+ 6 109.47 0.000425296
	+---------------- Step 233000 ----- CPU = 626.2694 (sec) ----------------
	+TotEng = -3394.9963 KinEng = 642.5222 Temp = 296.6324
	+PotEng = -4037.5185 E_bond = 0.4295 E_angle = 4.5633
	+E_dihed = 1.2591 E_impro = 0.0000 E_vdwl = 781.1761
	+E_coul = 14642.8513 E_long = -19467.7979 Press = 83.2103
	+Volume = 10886.6012
	+SHAKE stats (type/ave/delta) on step 234000
	+ 2 1.09 2.05343e-07
	+ 4 0.944999 0
	+ 5 1 4.25239e-06
	+ 6 109.47 0.000433306
	+---------------- Step 234000 ----- CPU = 629.0445 (sec) ----------------
	+TotEng = -3330.5043 KinEng = 664.9481 Temp = 306.9857
	+PotEng = -3995.4524 E_bond = 0.5346 E_angle = 3.4311
	+E_dihed = 1.7601 E_impro = 0.0000 E_vdwl = 703.8232
	+E_coul = 14765.2862 E_long = -19470.2876 Press = -1197.9928
	+Volume = 11042.0246
	+SHAKE stats (type/ave/delta) on step 235000
	+ 2 1.09006 1.28514e-07
	+ 4 0.945055 0
	+ 5 1.00006 5.03206e-06
	+ 6 109.47 0.000401537
	+---------------- Step 235000 ----- CPU = 631.5995 (sec) ----------------
	+TotEng = -3393.6019 KinEng = 652.9632 Temp = 301.4527
	+PotEng = -4046.5651 E_bond = 0.3885 E_angle = 0.8629
	+E_dihed = 0.7350 E_impro = 0.0000 E_vdwl = 759.1928
	+E_coul = 14659.9409 E_long = -19467.6853 Press = -583.0797
	+Volume = 10884.1334
	+SHAKE stats (type/ave/delta) on step 236000
	+ 2 1.08999 3.67245e-06
	+ 4 0.944994 0
	+ 5 0.999994 1.16107e-05
	+ 6 109.47 0.000709662
	+---------------- Step 236000 ----- CPU = 634.2369 (sec) ----------------
	+TotEng = -3292.0675 KinEng = 721.7627 Temp = 333.2153
	+PotEng = -4013.8301 E_bond = 0.1058 E_angle = 4.2041
	+E_dihed = 0.2253 E_impro = 0.0000 E_vdwl = 773.4186
	+E_coul = 14675.3028 E_long = -19467.0868 Press = 387.0705
	+Volume = 10777.7717
	+SHAKE stats (type/ave/delta) on step 237000
	+ 2 1.08992 8.39902e-07
	+ 4 0.944933 1.44329e-15
	+ 5 0.999928 5.00199e-06
	+ 6 109.47 0.000557915
	+---------------- Step 237000 ----- CPU = 636.8423 (sec) ----------------
	+TotEng = -3337.1127 KinEng = 658.6866 Temp = 304.0950
	+PotEng = -3995.7994 E_bond = 0.5649 E_angle = 3.1222
	+E_dihed = 0.7044 E_impro = 0.0000 E_vdwl = 726.0077
	+E_coul = 14738.5814 E_long = -19464.7799 Press = -1078.7694
	+Volume = 11223.4574
	+SHAKE stats (type/ave/delta) on step 238000
	+ 2 1.09019 1.92606e-06
	+ 4 0.945169 0
	+ 5 1.00018 1.24342e-05
	+ 6 109.47 0.000894452
	+---------------- Step 238000 ----- CPU = 639.4780 (sec) ----------------
	+TotEng = -3315.1279 KinEng = 647.9838 Temp = 299.1539
	+PotEng = -3963.1117 E_bond = 0.0873 E_angle = 5.5372
	+E_dihed = 0.1828 E_impro = 0.0000 E_vdwl = 666.3467
	+E_coul = 14828.8604 E_long = -19464.1261 Press = -1882.9145
	+Volume = 11101.2374
	+SHAKE stats (type/ave/delta) on step 239000
	+ 2 1.08996 5.1579e-07
	+ 4 0.944965 0
	+ 5 0.999963 4.2785e-06
	+ 6 109.47 0.000405786
	+---------------- Step 239000 ----- CPU = 642.0577 (sec) ----------------
	+TotEng = -3302.9767 KinEng = 664.2812 Temp = 306.6779
	+PotEng = -3967.2580 E_bond = 0.5352 E_angle = 2.3681
	+E_dihed = 0.1870 E_impro = 0.0000 E_vdwl = 759.8247
	+E_coul = 14736.9833 E_long = -19467.1562 Press = -95.0582
	+Volume = 11183.9912
	+SHAKE stats (type/ave/delta) on step 240000
	+ 2 1.09002 5.20709e-07
	+ 4 0.945015 0
	+ 5 1.00002 9.81621e-06
	+ 6 109.47 0.000646743
	+---------------- Step 240000 ----- CPU = 644.6315 (sec) ----------------
	+TotEng = -3236.6109 KinEng = 676.8426 Temp = 312.4771
	+PotEng = -3913.4535 E_bond = 0.1872 E_angle = 3.3439
	+E_dihed = 0.9595 E_impro = 0.0000 E_vdwl = 735.4912
	+E_coul = 14812.8095 E_long = -19466.2449 Press = -47.3121
	+Volume = 11143.6595
	+SHAKE stats (type/ave/delta) on step 241000
	+ 2 1.08999 8.97565e-07
	+ 4 0.944989 0
	+ 5 0.999989 3.57566e-06
	+ 6 109.47 0.000421577
	+---------------- Step 241000 ----- CPU = 647.2723 (sec) ----------------
	+TotEng = -3314.9450 KinEng = 620.5925 Temp = 286.5082
	+PotEng = -3935.5375 E_bond = 1.0349 E_angle = 2.7084
	+E_dihed = 0.2621 E_impro = 0.0000 E_vdwl = 722.4434
	+E_coul = 14804.5475 E_long = -19466.5338 Press = -672.8406
	+Volume = 11029.3971
	+SHAKE stats (type/ave/delta) on step 242000
	+ 2 1.08991 6.20046e-07
	+ 4 0.944925 0
	+ 5 0.999921 6.81959e-06
	+ 6 109.47 0.000741078
	+---------------- Step 242000 ----- CPU = 649.8752 (sec) ----------------
	+TotEng = -3294.1399 KinEng = 691.9425 Temp = 319.4482
	+PotEng = -3986.0824 E_bond = 0.3558 E_angle = 4.1903
	+E_dihed = 0.3568 E_impro = 0.0000 E_vdwl = 757.7153
	+E_coul = 14719.7490 E_long = -19468.4496 Press = -176.8720
	+Volume = 11080.3086
	+SHAKE stats (type/ave/delta) on step 243000
	+ 2 1.08995 1.03365e-07
	+ 4 0.944956 0
	+ 5 0.999955 5.29986e-06
	+ 6 109.47 0.000400854
	+---------------- Step 243000 ----- CPU = 652.5116 (sec) ----------------
	+TotEng = -3323.6879 KinEng = 657.7494 Temp = 303.6623
	+PotEng = -3981.4373 E_bond = 0.9351 E_angle = 3.3501
	+E_dihed = 0.2409 E_impro = 0.0000 E_vdwl = 782.4130
	+E_coul = 14698.8124 E_long = -19467.1889 Press = 297.0195
	+Volume = 11097.9072
	+SHAKE stats (type/ave/delta) on step 244000
	+ 2 1.09007 8.13689e-08
	+ 4 0.945063 0
	+ 5 1.00007 3.58346e-06
	+ 6 109.47 0.000359596
	+---------------- Step 244000 ----- CPU = 655.2148 (sec) ----------------
	+TotEng = -3363.6602 KinEng = 647.4303 Temp = 298.8983
	+PotEng = -4011.0905 E_bond = 0.3205 E_angle = 5.2295
	+E_dihed = 0.8540 E_impro = 0.0000 E_vdwl = 737.9973
	+E_coul = 14710.1913 E_long = -19465.6832 Press = -1044.6856
	+Volume = 11121.9214
	+SHAKE stats (type/ave/delta) on step 245000
	+ 2 1.09005 8.7997e-07
	+ 4 0.94504 0
	+ 5 1.00004 4.02903e-06
	+ 6 109.47 0.000420061
	+---------------- Step 245000 ----- CPU = 657.9671 (sec) ----------------
	+TotEng = -3323.5984 KinEng = 690.3678 Temp = 318.7212
	+PotEng = -4013.9661 E_bond = 1.4334 E_angle = 3.9299
	+E_dihed = 0.3294 E_impro = 0.0000 E_vdwl = 734.5591
	+E_coul = 14713.5063 E_long = -19467.7243 Press = -681.5480
	+Volume = 10973.8017
	+SHAKE stats (type/ave/delta) on step 246000
	+ 2 1.09004 5.01637e-06
	+ 4 0.945037 0
	+ 5 1.00004 1.0806e-05
	+ 6 109.47 0.00096104
	+---------------- Step 246000 ----- CPU = 660.7127 (sec) ----------------
	+TotEng = -3363.3360 KinEng = 595.5272 Temp = 274.9363
	+PotEng = -3958.8632 E_bond = 0.1780 E_angle = 1.7397
	+E_dihed = 0.0813 E_impro = 0.0000 E_vdwl = 769.1726
	+E_coul = 14737.3987 E_long = -19467.4335 Press = -34.5614
	+Volume = 11053.9710
	+SHAKE stats (type/ave/delta) on step 247000
	+ 2 1.09008 1.91627e-06
	+ 4 0.945069 0
	+ 5 1.00007 6.39887e-06
	+ 6 109.47 0.000549178
	+---------------- Step 247000 ----- CPU = 663.4438 (sec) ----------------
	+TotEng = -3370.1830 KinEng = 654.0768 Temp = 301.9668
	+PotEng = -4024.2598 E_bond = 0.1506 E_angle = 1.8656
	+E_dihed = 0.4139 E_impro = 0.0000 E_vdwl = 765.1249
	+E_coul = 14673.4586 E_long = -19465.2734 Press = 219.7281
	+Volume = 10698.8275
	+SHAKE stats (type/ave/delta) on step 248000
	+ 2 1.09003 1.75292e-06
	+ 4 0.945024 0
	+ 5 1.00002 5.13932e-06
	+ 6 109.47 0.0005829
	+---------------- Step 248000 ----- CPU = 666.0632 (sec) ----------------
	+TotEng = -3348.7753 KinEng = 668.5599 Temp = 308.6532
	+PotEng = -4017.3352 E_bond = 0.3661 E_angle = 5.1019
	+E_dihed = 0.7517 E_impro = 0.0000 E_vdwl = 724.0487
	+E_coul = 14718.0526 E_long = -19465.6562 Press = -887.0027
	+Volume = 10950.9882
	+SHAKE stats (type/ave/delta) on step 249000
	+ 2 1.08983 1.90224e-06
	+ 4 0.944851 0
	+ 5 0.999843 5.42007e-06
	+ 6 109.47 0.00040812
	+---------------- Step 249000 ----- CPU = 668.7296 (sec) ----------------
	+TotEng = -3295.5055 KinEng = 637.3664 Temp = 294.2521
	+PotEng = -3932.8718 E_bond = 0.0865 E_angle = 3.1933
	+E_dihed = 1.6969 E_impro = 0.0000 E_vdwl = 768.0015
	+E_coul = 14761.0147 E_long = -19466.8647 Press = 617.2856
	+Volume = 11013.6990
	+SHAKE stats (type/ave/delta) on step 250000
	+ 2 1.09003 4.07105e-06
	+ 4 0.945021 0
	+ 5 1.00002 7.27306e-06
	+ 6 109.47 0.000738645
	+---------------- Step 250000 ----- CPU = 671.4016 (sec) ----------------
	+TotEng = -3347.0875 KinEng = 643.9324 Temp = 297.2834
	+PotEng = -3991.0199 E_bond = 0.4459 E_angle = 3.9489
	+E_dihed = 1.1038 E_impro = 0.0000 E_vdwl = 724.4420
	+E_coul = 14745.9949 E_long = -19466.9554 Press = -776.0568
	+Volume = 10899.5911
	+SHAKE stats (type/ave/delta) on step 251000
	+ 2 1.09004 1.31721e-07
	+ 4 0.945039 0
	+ 5 1.00004 3.74222e-06
	+ 6 109.47 0.000378259
	+---------------- Step 251000 ----- CPU = 674.0620 (sec) ----------------
	+TotEng = -3299.5434 KinEng = 681.1716 Temp = 314.4756
	+PotEng = -3980.7150 E_bond = 0.2574 E_angle = 3.6882
	+E_dihed = 1.3034 E_impro = 0.0000 E_vdwl = 758.0551
	+E_coul = 14723.0306 E_long = -19467.0497 Press = 314.0372
	+Volume = 10843.2929
	+SHAKE stats (type/ave/delta) on step 252000
	+ 2 1.08998 1.75428e-06
	+ 4 0.944979 0
	+ 5 0.999979 5.82222e-06
	+ 6 109.47 0.000468242
	+---------------- Step 252000 ----- CPU = 676.7347 (sec) ----------------
	+TotEng = -3393.4966 KinEng = 625.8838 Temp = 288.9510
	+PotEng = -4019.3804 E_bond = 0.9510 E_angle = 4.3565
	+E_dihed = 0.7283 E_impro = 0.0000 E_vdwl = 765.6357
	+E_coul = 14676.6379 E_long = -19467.6898 Press = -146.7503
	+Volume = 10808.9560
	+SHAKE stats (type/ave/delta) on step 253000
	+ 2 1.09008 1.1738e-06
	+ 4 0.945068 0
	+ 5 1.00007 6.50896e-06
	+ 6 109.47 0.000504597
	+---------------- Step 253000 ----- CPU = 679.4404 (sec) ----------------
	+TotEng = -3325.8870 KinEng = 646.1893 Temp = 298.3254
	+PotEng = -3972.0763 E_bond = 1.1996 E_angle = 2.6083
	+E_dihed = 0.0628 E_impro = 0.0000 E_vdwl = 794.3319
	+E_coul = 14695.7824 E_long = -19466.0612 Press = 993.0766
	+Volume = 10845.0208
	+SHAKE stats (type/ave/delta) on step 254000
	+ 2 1.09007 1.55759e-06
	+ 4 0.945062 0
	+ 5 1.00007 5.89268e-06
	+ 6 109.47 0.000501876
	+---------------- Step 254000 ----- CPU = 682.2364 (sec) ----------------
	+TotEng = -3304.4248 KinEng = 669.6445 Temp = 309.1539
	+PotEng = -3974.0693 E_bond = 0.1702 E_angle = 3.2362
	+E_dihed = 0.7609 E_impro = 0.0000 E_vdwl = 739.7158
	+E_coul = 14745.2310 E_long = -19463.1833 Press = -306.1799
	+Volume = 11004.1649
	+SHAKE stats (type/ave/delta) on step 255000
	+ 2 1.08994 5.86126e-07
	+ 4 0.944949 0
	+ 5 0.999949 1.07951e-05
	+ 6 109.47 0.000725639
	+---------------- Step 255000 ----- CPU = 684.9757 (sec) ----------------
	+TotEng = -3340.6187 KinEng = 674.6312 Temp = 311.4561
	+PotEng = -4015.2499 E_bond = 0.4071 E_angle = 2.5710
	+E_dihed = 0.3564 E_impro = 0.0000 E_vdwl = 787.1352
	+E_coul = 14657.7338 E_long = -19463.4534 Press = 553.0146
	+Volume = 10874.3146
	+SHAKE stats (type/ave/delta) on step 256000
	+ 2 1.09013 9.17367e-07
	+ 4 0.945115 0
	+ 5 1.00012 5.98639e-06
	+ 6 109.47 0.000513153
	+---------------- Step 256000 ----- CPU = 687.8070 (sec) ----------------
	+TotEng = -3391.4493 KinEng = 629.2004 Temp = 290.4821
	+PotEng = -4020.6497 E_bond = 0.2760 E_angle = 4.6743
	+E_dihed = 0.4471 E_impro = 0.0000 E_vdwl = 792.3695
	+E_coul = 14649.6403 E_long = -19468.0568 Press = -30.9467
	+Volume = 11084.4227
	+SHAKE stats (type/ave/delta) on step 257000
	+ 2 1.08988 9.72828e-07
	+ 4 0.944899 7.77156e-16
	+ 5 0.999895 7.04297e-06
	+ 6 109.47 0.000674256
	+---------------- Step 257000 ----- CPU = 690.5688 (sec) ----------------
	+TotEng = -3381.6644 KinEng = 643.9354 Temp = 297.2848
	+PotEng = -4025.5998 E_bond = 0.2290 E_angle = 3.8255
	+E_dihed = 0.3087 E_impro = 0.0000 E_vdwl = 763.8284
	+E_coul = 14673.0214 E_long = -19466.8128 Press = 124.4765
	+Volume = 10739.9137
	+SHAKE stats (type/ave/delta) on step 258000
	+ 2 1.09004 3.61449e-06
	+ 4 0.945034 0
	+ 5 1.00004 1.03392e-05
	+ 6 109.47 0.000992653
	+---------------- Step 258000 ----- CPU = 693.2343 (sec) ----------------
	+TotEng = -3290.1162 KinEng = 636.9455 Temp = 294.0578
	+PotEng = -3927.0616 E_bond = 0.1724 E_angle = 3.9196
	+E_dihed = 1.0013 E_impro = 0.0000 E_vdwl = 778.0845
	+E_coul = 14756.4775 E_long = -19466.7169 Press = 793.6230
	+Volume = 10834.2903
	+SHAKE stats (type/ave/delta) on step 259000
	+ 2 1.08999 1.76537e-06
	+ 4 0.944994 0
	+ 5 0.999995 7.22404e-06
	+ 6 109.47 0.000622219
	+---------------- Step 259000 ----- CPU = 695.8607 (sec) ----------------
	+TotEng = -3400.7785 KinEng = 622.4970 Temp = 287.3874
	+PotEng = -4023.2755 E_bond = 0.3374 E_angle = 3.7111
	+E_dihed = 0.4277 E_impro = 0.0000 E_vdwl = 766.0976
	+E_coul = 14671.8199 E_long = -19465.6691 Press = -355.0966
	+Volume = 11104.9770
	+SHAKE stats (type/ave/delta) on step 260000
	+ 2 1.09006 4.17278e-07
	+ 4 0.945052 0
	+ 5 1.00005 4.23791e-06
	+ 6 109.47 0.000388617
	+---------------- Step 260000 ----- CPU = 698.4893 (sec) ----------------
	+TotEng = -3331.8772 KinEng = 648.1879 Temp = 299.2481
	+PotEng = -3980.0651 E_bond = 0.3913 E_angle = 1.7957
	+E_dihed = 1.1693 E_impro = 0.0000 E_vdwl = 808.4979
	+E_coul = 14676.8647 E_long = -19468.7841 Press = 508.7380
	+Volume = 11248.9891
	+SHAKE stats (type/ave/delta) on step 261000
	+ 2 1.08996 2.23005e-06
	+ 4 0.944967 0
	+ 5 0.999963 7.86543e-06
	+ 6 109.47 0.000846253
	+---------------- Step 261000 ----- CPU = 701.1432 (sec) ----------------
	+TotEng = -3329.4825 KinEng = 620.7113 Temp = 286.5630
	+PotEng = -3950.1937 E_bond = 0.1841 E_angle = 3.6333
	+E_dihed = 0.2652 E_impro = 0.0000 E_vdwl = 793.4995
	+E_coul = 14716.1843 E_long = -19463.9600 Press = 978.7435
	+Volume = 10892.9312
	+SHAKE stats (type/ave/delta) on step 262000
	+ 2 1.09014 1.61345e-06
	+ 4 0.945125 0
	+ 5 1.00013 9.80124e-06
	+ 6 109.47 0.000948671
	+---------------- Step 262000 ----- CPU = 703.9044 (sec) ----------------
	+TotEng = -3335.0580 KinEng = 643.8550 Temp = 297.2477
	+PotEng = -3978.9129 E_bond = 0.6034 E_angle = 3.6562
	+E_dihed = 1.0251 E_impro = 0.0000 E_vdwl = 756.0415
	+E_coul = 14726.6528 E_long = -19466.8920 Press = 119.7351
	+Volume = 10770.8871
	+SHAKE stats (type/ave/delta) on step 263000
	+ 2 1.09006 8.3565e-07
	+ 4 0.945054 0
	+ 5 1.00006 6.99356e-06
	+ 6 109.47 0.00065543
	+---------------- Step 263000 ----- CPU = 706.6707 (sec) ----------------
	+TotEng = -3364.4177 KinEng = 658.1202 Temp = 303.8335
	+PotEng = -4022.5379 E_bond = 0.7456 E_angle = 3.5351
	+E_dihed = 0.5190 E_impro = 0.0000 E_vdwl = 809.7308
	+E_coul = 14631.0712 E_long = -19468.1396 Press = 1243.1136
	+Volume = 10736.7386
	+SHAKE stats (type/ave/delta) on step 264000
	+ 2 1.09005 8.77001e-07
	+ 4 0.945042 0
	+ 5 1.00004 4.02922e-06
	+ 6 109.47 0.000493662
	+---------------- Step 264000 ----- CPU = 709.4249 (sec) ----------------
	+TotEng = -3345.6580 KinEng = 658.1149 Temp = 303.8310
	+PotEng = -4003.7728 E_bond = 1.0694 E_angle = 2.0251
	+E_dihed = 1.2478 E_impro = 0.0000 E_vdwl = 780.3704
	+E_coul = 14679.0417 E_long = -19467.5272 Press = 454.3975
	+Volume = 10731.5711
	+SHAKE stats (type/ave/delta) on step 265000
	+ 2 1.08994 2.01408e-07
	+ 4 0.944945 0
	+ 5 0.999942 4.97941e-06
	+ 6 109.47 0.000462758
	+---------------- Step 265000 ----- CPU = 712.0435 (sec) ----------------
	+TotEng = -3340.5422 KinEng = 667.7759 Temp = 308.2912
	+PotEng = -4008.3181 E_bond = 0.7588 E_angle = 4.1427
	+E_dihed = 0.4741 E_impro = 0.0000 E_vdwl = 728.1360
	+E_coul = 14726.0913 E_long = -19467.9210 Press = -990.7442
	+Volume = 11092.9105
	+SHAKE stats (type/ave/delta) on step 266000
	+ 2 1.09013 1.87664e-06
	+ 4 0.945115 0
	+ 5 1.00012 1.34499e-05
	+ 6 109.47 0.00122751
	+---------------- Step 266000 ----- CPU = 714.6722 (sec) ----------------
	+TotEng = -3361.1450 KinEng = 636.4886 Temp = 293.8469
	+PotEng = -3997.6336 E_bond = 0.9045 E_angle = 3.8035
	+E_dihed = 1.5311 E_impro = 0.0000 E_vdwl = 766.1247
	+E_coul = 14697.9197 E_long = -19467.9171 Press = -386.4924
	+Volume = 11010.5414
	+SHAKE stats (type/ave/delta) on step 267000
	+ 2 1.09002 2.5709e-06
	+ 4 0.945018 0
	+ 5 1.00002 8.47409e-06
	+ 6 109.47 0.000924714
	+---------------- Step 267000 ----- CPU = 717.3856 (sec) ----------------
	+TotEng = -3352.3445 KinEng = 625.4022 Temp = 288.7286
	+PotEng = -3977.7467 E_bond = 0.2339 E_angle = 4.3636
	+E_dihed = 0.2207 E_impro = 0.0000 E_vdwl = 736.9602
	+E_coul = 14744.8822 E_long = -19464.4074 Press = -437.3863
	+Volume = 10972.7592
	+SHAKE stats (type/ave/delta) on step 268000
	+ 2 1.09017 9.09467e-07
	+ 4 0.945144 0
	+ 5 1.00015 7.15373e-06
	+ 6 109.47 0.000602618
	+---------------- Step 268000 ----- CPU = 720.2942 (sec) ----------------
	+TotEng = -3373.0781 KinEng = 638.4938 Temp = 294.7726
	+PotEng = -4011.5719 E_bond = 0.1123 E_angle = 3.6663
	+E_dihed = 0.1072 E_impro = 0.0000 E_vdwl = 761.4509
	+E_coul = 14688.1721 E_long = -19465.0808 Press = -140.2000
	+Volume = 10947.1092
	+SHAKE stats (type/ave/delta) on step 269000
	+ 2 1.08984 2.52939e-06
	+ 4 0.944857 0
	+ 5 0.99985 9.00628e-06
	+ 6 109.47 0.000691991
	+---------------- Step 269000 ----- CPU = 723.0684 (sec) ----------------
	+TotEng = -3359.4191 KinEng = 660.6600 Temp = 305.0061
	+PotEng = -4020.0791 E_bond = 0.1997 E_angle = 5.5705
	+E_dihed = 0.8705 E_impro = 0.0000 E_vdwl = 749.8439
	+E_coul = 14692.1354 E_long = -19468.6991 Press = -605.3184
	+Volume = 11079.0607
	+SHAKE stats (type/ave/delta) on step 270000
	+ 2 1.08985 1.79225e-06
	+ 4 0.94487 0
	+ 5 0.999864 9.15837e-06
	+ 6 109.47 0.00125048
	+---------------- Step 270000 ----- CPU = 725.8850 (sec) ----------------
	+TotEng = -3343.6828 KinEng = 615.8837 Temp = 284.3342
	+PotEng = -3959.5665 E_bond = 0.2107 E_angle = 9.1305
	+E_dihed = 1.4668 E_impro = 0.0000 E_vdwl = 731.0990
	+E_coul = 14766.4182 E_long = -19467.8916 Press = -262.5691
	+Volume = 10825.6242
	+SHAKE stats (type/ave/delta) on step 271000
	+ 2 1.09005 1.1363e-06
	+ 4 0.945041 0
	+ 5 1.00005 5.10002e-06
	+ 6 109.47 0.000604025
	+---------------- Step 271000 ----- CPU = 728.6556 (sec) ----------------
	+TotEng = -3357.3520 KinEng = 656.9789 Temp = 303.3066
	+PotEng = -4014.3309 E_bond = 0.1789 E_angle = 5.8188
	+E_dihed = 1.1268 E_impro = 0.0000 E_vdwl = 748.6881
	+E_coul = 14694.5345 E_long = -19464.6780 Press = -118.6830
	+Volume = 10737.8059
	+SHAKE stats (type/ave/delta) on step 272000
	+ 2 1.08997 9.02854e-07
	+ 4 0.944974 0
	+ 5 0.999973 5.15674e-06
	+ 6 109.47 0.000454581
	+---------------- Step 272000 ----- CPU = 731.4234 (sec) ----------------
	+TotEng = -3360.3831 KinEng = 650.6625 Temp = 300.3905
	+PotEng = -4011.0456 E_bond = 1.1133 E_angle = 5.3289
	+E_dihed = 2.3765 E_impro = 0.0000 E_vdwl = 778.0800
	+E_coul = 14672.2455 E_long = -19470.1898 Press = 32.7682
	+Volume = 10966.5117
	+SHAKE stats (type/ave/delta) on step 273000
	+ 2 1.09018 2.81664e-06
	+ 4 0.945152 0
	+ 5 1.00016 1.30507e-05
	+ 6 109.47 0.00097847
	+---------------- Step 273000 ----- CPU = 734.2500 (sec) ----------------
	+TotEng = -3342.4875 KinEng = 629.4562 Temp = 290.6002
	+PotEng = -3971.9437 E_bond = 0.7579 E_angle = 5.5805
	+E_dihed = 1.5364 E_impro = 0.0000 E_vdwl = 758.0389
	+E_coul = 14728.0880 E_long = -19465.9454 Press = -17.2498
	+Volume = 10918.5848
	+SHAKE stats (type/ave/delta) on step 274000
	+ 2 1.09001 8.60735e-07
	+ 4 0.945011 0
	+ 5 1.00001 4.64399e-06
	+ 6 109.47 0.00039836
	+---------------- Step 274000 ----- CPU = 737.0115 (sec) ----------------
	+TotEng = -3361.8040 KinEng = 638.5526 Temp = 294.7998
	+PotEng = -4000.3566 E_bond = 0.8739 E_angle = 2.9806
	+E_dihed = 0.4789 E_impro = 0.0000 E_vdwl = 761.9475
	+E_coul = 14700.6897 E_long = -19467.3272 Press = -252.2517
	+Volume = 11061.8522
	+SHAKE stats (type/ave/delta) on step 275000
	+ 2 1.08994 3.36243e-07
	+ 4 0.944951 0
	+ 5 0.999949 3.6803e-06
	+ 6 109.47 0.000347073
	+---------------- Step 275000 ----- CPU = 739.7768 (sec) ----------------
	+TotEng = -3373.5809 KinEng = 641.9660 Temp = 296.3756
	+PotEng = -4015.5468 E_bond = 0.3754 E_angle = 4.9309
	+E_dihed = 0.4374 E_impro = 0.0000 E_vdwl = 772.0659
	+E_coul = 14674.7980 E_long = -19468.1544 Press = 167.4853
	+Volume = 10932.5194
	+SHAKE stats (type/ave/delta) on step 276000
	+ 2 1.09017 1.36317e-06
	+ 4 0.945147 0
	+ 5 1.00016 8.92831e-06
	+ 6 109.47 0.000727203
	+---------------- Step 276000 ----- CPU = 742.5612 (sec) ----------------
	+TotEng = -3358.3586 KinEng = 623.4885 Temp = 287.8451
	+PotEng = -3981.8471 E_bond = 0.0590 E_angle = 1.6262
	+E_dihed = 0.0564 E_impro = 0.0000 E_vdwl = 718.6967
	+E_coul = 14765.5492 E_long = -19467.8345 Press = -811.1634
	+Volume = 10900.3638
	+SHAKE stats (type/ave/delta) on step 277000
	+ 2 1.08997 2.3169e-07
	+ 4 0.944975 0
	+ 5 0.999974 4.60995e-06
	+ 6 109.47 0.000359521
	+---------------- Step 277000 ----- CPU = 745.3822 (sec) ----------------
	+TotEng = -3363.4324 KinEng = 669.9738 Temp = 309.3060
	+PotEng = -4033.4062 E_bond = 0.0075 E_angle = 5.3172
	+E_dihed = 0.4104 E_impro = 0.0000 E_vdwl = 831.7558
	+E_coul = 14599.6473 E_long = -19470.5444 Press = 1048.5948
	+Volume = 10847.9912
	+SHAKE stats (type/ave/delta) on step 278000
	+ 2 1.09007 6.14701e-07
	+ 4 0.945058 0
	+ 5 1.00006 5.43171e-06
	+ 6 109.47 0.000426332
	+---------------- Step 278000 ----- CPU = 748.3060 (sec) ----------------
	+TotEng = -3397.0947 KinEng = 631.5074 Temp = 291.5472
	+PotEng = -4028.6021 E_bond = 0.3787 E_angle = 4.1999
	+E_dihed = 1.8026 E_impro = 0.0000 E_vdwl = 795.7018
	+E_coul = 14634.1917 E_long = -19464.8768 Press = 143.0297
	+Volume = 11041.0544
	+SHAKE stats (type/ave/delta) on step 279000
	+ 2 1.08997 6.21618e-07
	+ 4 0.944973 0
	+ 5 0.999973 4.68705e-06
	+ 6 109.47 0.000398472
	+---------------- Step 279000 ----- CPU = 751.1415 (sec) ----------------
	+TotEng = -3353.3999 KinEng = 644.4440 Temp = 297.5196
	+PotEng = -3997.8439 E_bond = 1.0036 E_angle = 3.1846
	+E_dihed = 0.3872 E_impro = 0.0000 E_vdwl = 770.1691
	+E_coul = 14695.1140 E_long = -19467.7025 Press = -348.9467
	+Volume = 11096.6993
	+SHAKE stats (type/ave/delta) on step 280000
	+ 2 1.09009 1.30851e-06
	+ 4 0.945075 0
	+ 5 1.00008 4.4823e-06
	+ 6 109.47 0.000399817
	+---------------- Step 280000 ----- CPU = 753.8649 (sec) ----------------
	+TotEng = -3371.3134 KinEng = 662.2553 Temp = 305.7426
	+PotEng = -4033.5687 E_bond = 0.3611 E_angle = 3.1290
	+E_dihed = 1.0872 E_impro = 0.0000 E_vdwl = 731.9330
	+E_coul = 14698.7568 E_long = -19468.8357 Press = -675.8870
	+Volume = 10842.0508
	+SHAKE stats (type/ave/delta) on step 281000
	+ 2 1.09001 3.705e-06
	+ 4 0.945007 0
	+ 5 1.00001 1.21085e-05
	+ 6 109.47 0.000861213
	+---------------- Step 281000 ----- CPU = 756.5798 (sec) ----------------
	+TotEng = -3318.3606 KinEng = 640.4917 Temp = 295.6950
	+PotEng = -3958.8523 E_bond = 0.9266 E_angle = 2.9606
	+E_dihed = 1.2167 E_impro = 0.0000 E_vdwl = 741.4757
	+E_coul = 14761.3046 E_long = -19466.7366 Press = -345.4065
	+Volume = 11165.2432
	+SHAKE stats (type/ave/delta) on step 282000
	+ 2 1.08995 4.29463e-06
	+ 4 0.944959 0
	+ 5 0.999958 1.0555e-05
	+ 6 109.47 0.000732631
	+---------------- Step 282000 ----- CPU = 759.2620 (sec) ----------------
	+TotEng = -3310.2978 KinEng = 654.4669 Temp = 302.1469
	+PotEng = -3964.7647 E_bond = 0.1232 E_angle = 2.9271
	+E_dihed = 0.3445 E_impro = 0.0000 E_vdwl = 735.2245
	+E_coul = 14764.3511 E_long = -19467.7351 Press = -487.0142
	+Volume = 11212.6749
	+SHAKE stats (type/ave/delta) on step 283000
	+ 2 1.0901 1.29645e-06
	+ 4 0.945085 0
	+ 5 1.00009 6.89305e-06
	+ 6 109.47 0.000600097
	+---------------- Step 283000 ----- CPU = 761.8724 (sec) ----------------
	+TotEng = -3393.9934 KinEng = 653.5070 Temp = 301.7038
	+PotEng = -4047.5005 E_bond = 0.8398 E_angle = 3.3526
	+E_dihed = 0.1376 E_impro = 0.0000 E_vdwl = 769.2138
	+E_coul = 14645.2356 E_long = -19466.2798 Press = -372.5620
	+Volume = 10977.4505
	+SHAKE stats (type/ave/delta) on step 284000
	+ 2 1.08995 2.36362e-06
	+ 4 0.944957 0
	+ 5 0.999955 8.85618e-06
	+ 6 109.47 0.000890807
	+---------------- Step 284000 ----- CPU = 764.4926 (sec) ----------------
	+TotEng = -3392.2245 KinEng = 630.8394 Temp = 291.2388
	+PotEng = -4023.0639 E_bond = 0.6194 E_angle = 3.0037
	+E_dihed = 0.2411 E_impro = 0.0000 E_vdwl = 827.0365
	+E_coul = 14611.1794 E_long = -19465.1440 Press = 557.7695
	+Volume = 11146.7392
	+SHAKE stats (type/ave/delta) on step 285000
	+ 2 1.09005 4.24467e-07
	+ 4 0.945046 6.66134e-16
	+ 5 1.00005 3.38401e-06
	+ 6 109.47 0.000361416
	+---------------- Step 285000 ----- CPU = 767.1444 (sec) ----------------
	+TotEng = -3301.4914 KinEng = 670.3312 Temp = 309.4709
	+PotEng = -3971.8226 E_bond = 0.2513 E_angle = 1.8412
	+E_dihed = 0.1133 E_impro = 0.0000 E_vdwl = 738.1484
	+E_coul = 14753.6945 E_long = -19465.8713 Press = -649.9298
	+Volume = 11119.7265
	+SHAKE stats (type/ave/delta) on step 286000
	+ 2 1.08997 1.65473e-06
	+ 4 0.944972 0
	+ 5 0.999973 9.76038e-06
	+ 6 109.47 0.00100574
	+---------------- Step 286000 ----- CPU = 769.7576 (sec) ----------------
	+TotEng = -3344.0196 KinEng = 637.5536 Temp = 294.3385
	+PotEng = -3981.5731 E_bond = 1.1717 E_angle = 4.0124
	+E_dihed = 0.4956 E_impro = 0.0000 E_vdwl = 787.7389
	+E_coul = 14692.6952 E_long = -19467.6869 Press = 49.3439
	+Volume = 11365.8506
	+SHAKE stats (type/ave/delta) on step 287000
	+ 2 1.08998 1.22002e-06
	+ 4 0.94498 0
	+ 5 0.999979 4.55363e-06
	+ 6 109.47 0.000455535
	+---------------- Step 287000 ----- CPU = 772.3861 (sec) ----------------
	+TotEng = -3344.9420 KinEng = 635.3856 Temp = 293.3376
	+PotEng = -3980.3276 E_bond = 0.9294 E_angle = 4.3169
	+E_dihed = 0.7955 E_impro = 0.0000 E_vdwl = 746.0947
	+E_coul = 14733.6368 E_long = -19466.1010 Press = -763.8749
	+Volume = 11215.7402
	+SHAKE stats (type/ave/delta) on step 288000
	+ 2 1.09012 4.32156e-06
	+ 4 0.945105 0
	+ 5 1.00011 1.10271e-05
	+ 6 109.47 0.000972008
	+---------------- Step 288000 ----- CPU = 775.0555 (sec) ----------------
	+TotEng = -3323.0235 KinEng = 654.6329 Temp = 302.2235
	+PotEng = -3977.6564 E_bond = 0.2770 E_angle = 3.9297
	+E_dihed = 1.9235 E_impro = 0.0000 E_vdwl = 729.7368
	+E_coul = 14754.3965 E_long = -19467.9198 Press = -362.9016
	+Volume = 10969.7055
	+SHAKE stats (type/ave/delta) on step 289000
	+ 2 1.08998 3.14188e-06
	+ 4 0.944978 0
	+ 5 0.999979 1.28959e-05
	+ 6 109.47 0.000860573
	+---------------- Step 289000 ----- CPU = 777.7498 (sec) ----------------
	+TotEng = -3314.0940 KinEng = 684.2477 Temp = 315.8958
	+PotEng = -3998.3418 E_bond = 0.3556 E_angle = 4.3175
	+E_dihed = 0.6498 E_impro = 0.0000 E_vdwl = 779.0146
	+E_coul = 14685.6107 E_long = -19468.2899 Press = -45.3518
	+Volume = 11185.5029
	+SHAKE stats (type/ave/delta) on step 290000
	+ 2 1.08984 1.98984e-06
	+ 4 0.944862 0
	+ 5 0.999855 7.68486e-06
	+ 6 109.47 0.000548664
	+---------------- Step 290000 ----- CPU = 780.4802 (sec) ----------------
	+TotEng = -3312.1311 KinEng = 683.9020 Temp = 315.7362
	+PotEng = -3996.0331 E_bond = 1.2764 E_angle = 2.7639
	+E_dihed = 0.3200 E_impro = 0.0000 E_vdwl = 737.9018
	+E_coul = 14731.2834 E_long = -19469.5786 Press = -593.3444
	+Volume = 11025.5012
	+SHAKE stats (type/ave/delta) on step 291000
	+ 2 1.09005 1.83644e-06
	+ 4 0.945043 0
	+ 5 1.00005 1.19333e-05
	+ 6 109.47 0.00106626
	+---------------- Step 291000 ----- CPU = 783.1570 (sec) ----------------
	+TotEng = -3382.3212 KinEng = 643.2466 Temp = 296.9668
	+PotEng = -4025.5678 E_bond = 0.0182 E_angle = 5.2493
	+E_dihed = 0.2140 E_impro = 0.0000 E_vdwl = 804.4825
	+E_coul = 14631.2001 E_long = -19466.7320 Press = 515.1207
	+Volume = 10947.7656
	+SHAKE stats (type/ave/delta) on step 292000
	+ 2 1.08998 9.83475e-07
	+ 4 0.944981 1.66533e-15
	+ 5 0.999981 5.59351e-06
	+ 6 109.47 0.000503541
	+---------------- Step 292000 ----- CPU = 785.7856 (sec) ----------------
	+TotEng = -3306.9800 KinEng = 671.7979 Temp = 310.1481
	+PotEng = -3978.7779 E_bond = 1.4680 E_angle = 4.0246
	+E_dihed = 0.1022 E_impro = 0.0000 E_vdwl = 718.3704
	+E_coul = 14763.7233 E_long = -19466.4663 Press = -931.4953
	+Volume = 11110.0906
	+SHAKE stats (type/ave/delta) on step 293000
	+ 2 1.08998 1.04797e-06
	+ 4 0.944983 0
	+ 5 0.999982 5.02468e-06
	+ 6 109.47 0.000443758
	+---------------- Step 293000 ----- CPU = 788.4501 (sec) ----------------
	+TotEng = -3353.8929 KinEng = 622.4895 Temp = 287.3840
	+PotEng = -3976.3824 E_bond = 1.3442 E_angle = 3.8652
	+E_dihed = 0.2222 E_impro = 0.0000 E_vdwl = 780.0892
	+E_coul = 14707.0796 E_long = -19468.9829 Press = 126.9393
	+Volume = 11148.2153
	+SHAKE stats (type/ave/delta) on step 294000
	+ 2 1.09001 2.18592e-06
	+ 4 0.945013 0
	+ 5 1.00001 5.97579e-06
	+ 6 109.47 0.000514392
	+---------------- Step 294000 ----- CPU = 791.1680 (sec) ----------------
	+TotEng = -3387.9983 KinEng = 635.3425 Temp = 293.3178
	+PotEng = -4023.3407 E_bond = 0.2836 E_angle = 3.0965
	+E_dihed = 0.4065 E_impro = 0.0000 E_vdwl = 746.5758
	+E_coul = 14692.9385 E_long = -19466.6416 Press = -565.1921
	+Volume = 10798.9917
	+SHAKE stats (type/ave/delta) on step 295000
	+ 2 1.08987 6.1372e-07
	+ 4 0.944889 0
	+ 5 0.999883 5.38779e-06
	+ 6 109.47 0.000542795
	+---------------- Step 295000 ----- CPU = 793.8342 (sec) ----------------
	+TotEng = -3319.0698 KinEng = 683.8399 Temp = 315.7075
	+PotEng = -4002.9097 E_bond = 0.7392 E_angle = 4.7685
	+E_dihed = 0.1363 E_impro = 0.0000 E_vdwl = 790.1564
	+E_coul = 14667.8856 E_long = -19466.5957 Press = 387.6460
	+Volume = 11088.1227
	+SHAKE stats (type/ave/delta) on step 296000
	+ 2 1.09008 1.89928e-06
	+ 4 0.945068 0
	+ 5 1.00007 7.47172e-06
	+ 6 109.47 0.000767214
	+---------------- Step 296000 ----- CPU = 796.4908 (sec) ----------------
	+TotEng = -3372.4949 KinEng = 634.9089 Temp = 293.1176
	+PotEng = -4007.4038 E_bond = 0.3766 E_angle = 5.1532
	+E_dihed = 1.3527 E_impro = 0.0000 E_vdwl = 776.3438
	+E_coul = 14678.9871 E_long = -19469.6173 Press = 221.1397
	+Volume = 10880.7130
	+SHAKE stats (type/ave/delta) on step 297000
	+ 2 1.09008 6.45924e-08
	+ 4 0.945069 0
	+ 5 1.00007 3.97239e-06
	+ 6 109.47 0.000394147
	+---------------- Step 297000 ----- CPU = 799.1810 (sec) ----------------
	+TotEng = -3348.7502 KinEng = 684.0773 Temp = 315.8171
	+PotEng = -4032.8275 E_bond = 1.2460 E_angle = 2.1495
	+E_dihed = 2.6071 E_impro = 0.0000 E_vdwl = 790.0992
	+E_coul = 14639.2673 E_long = -19468.1966 Press = 382.6661
	+Volume = 10727.7255
	+SHAKE stats (type/ave/delta) on step 298000
	+ 2 1.09013 8.07614e-07
	+ 4 0.945117 0
	+ 5 1.00012 4.4562e-06
	+ 6 109.47 0.000452125
	+---------------- Step 298000 ----- CPU = 801.9306 (sec) ----------------
	+TotEng = -3292.7168 KinEng = 685.0707 Temp = 316.2757
	+PotEng = -3977.7875 E_bond = 0.6519 E_angle = 4.8536
	+E_dihed = 0.5445 E_impro = 0.0000 E_vdwl = 805.0959
	+E_coul = 14679.6370 E_long = -19468.5703 Press = 985.7489
	+Volume = 10922.5480
	+SHAKE stats (type/ave/delta) on step 299000
	+ 2 1.09002 3.28502e-07
	+ 4 0.945015 0
	+ 5 1.00002 5.37414e-06
	+ 6 109.47 0.000469684
	+---------------- Step 299000 ----- CPU = 804.6426 (sec) ----------------
	+TotEng = -3368.2734 KinEng = 651.7153 Temp = 300.8766
	+PotEng = -4019.9887 E_bond = 1.0926 E_angle = 3.9306
	+E_dihed = 0.8368 E_impro = 0.0000 E_vdwl = 753.0281
	+E_coul = 14690.9918 E_long = -19469.8688 Press = -755.5908
	+Volume = 11019.2643
	+SHAKE stats (type/ave/delta) on step 300000
	+ 2 1.09002 1.62211e-06
	+ 4 0.945017 0
	+ 5 1.00002 6.66676e-06
	+ 6 109.47 0.000568417
	+---------------- Step 300000 ----- CPU = 807.3841 (sec) ----------------
	+TotEng = -3307.7839 KinEng = 676.5439 Temp = 312.3392
	+PotEng = -3984.3278 E_bond = 0.0792 E_angle = 2.8471
	+E_dihed = 0.5942 E_impro = 0.0000 E_vdwl = 736.4172
	+E_coul = 14744.4561 E_long = -19468.7215 Press = -421.0051
	+Volume = 11035.3745
	+SHAKE stats (type/ave/delta) on step 301000
	+ 2 1.09001 3.37521e-06
	+ 4 0.945006 0
	+ 5 1.00001 8.17617e-06
	+ 6 109.47 0.000984395
	+---------------- Step 301000 ----- CPU = 810.2504 (sec) ----------------
	+TotEng = -3327.2571 KinEng = 659.2565 Temp = 304.3581
	+PotEng = -3986.5136 E_bond = 0.0195 E_angle = 1.6427
	+E_dihed = 0.7339 E_impro = 0.0000 E_vdwl = 787.2934
	+E_coul = 14693.5170 E_long = -19469.7201 Press = 835.0346
	+Volume = 10792.8193
	+SHAKE stats (type/ave/delta) on step 302000
	+ 2 1.08995 1.43362e-06
	+ 4 0.94496 0
	+ 5 0.999958 3.99097e-06
	+ 6 109.47 0.000430628
	+---------------- Step 302000 ----- CPU = 812.9106 (sec) ----------------
	+TotEng = -3302.0072 KinEng = 651.5938 Temp = 300.8205
	+PotEng = -3953.6010 E_bond = 0.0834 E_angle = 1.6976
	+E_dihed = 1.0289 E_impro = 0.0000 E_vdwl = 670.1350
	+E_coul = 14840.4653 E_long = -19467.0113 Press = -1893.5524
	+Volume = 11308.5514
	+SHAKE stats (type/ave/delta) on step 303000
	+ 2 1.08993 3.32048e-07
	+ 4 0.94494 0
	+ 5 0.999937 3.48224e-06
	+ 6 109.47 0.000388202
	+---------------- Step 303000 ----- CPU = 815.5539 (sec) ----------------
	+TotEng = -3362.6668 KinEng = 627.3573 Temp = 289.6313
	+PotEng = -3990.0242 E_bond = 0.3630 E_angle = 3.1402
	+E_dihed = 0.4769 E_impro = 0.0000 E_vdwl = 788.4520
	+E_coul = 14683.6753 E_long = -19466.1316 Press = 539.7196
	+Volume = 10959.8168
	+SHAKE stats (type/ave/delta) on step 304000
	+ 2 1.08994 1.19641e-06
	+ 4 0.944952 0
	+ 5 0.99995 7.15536e-06
	+ 6 109.47 0.000567863
	+---------------- Step 304000 ----- CPU = 818.3011 (sec) ----------------
	+TotEng = -3371.4921 KinEng = 686.0066 Temp = 316.7078
	+PotEng = -4057.4986 E_bond = 0.2272 E_angle = 2.6730
	+E_dihed = 0.4107 E_impro = 0.0000 E_vdwl = 750.1754
	+E_coul = 14656.1609 E_long = -19467.1459 Press = -511.7191
	+Volume = 10866.0056
	+SHAKE stats (type/ave/delta) on step 305000
	+ 2 1.09008 4.96087e-07
	+ 4 0.945067 9.99201e-16
	+ 5 1.00007 4.87303e-06
	+ 6 109.47 0.0004138
	+---------------- Step 305000 ----- CPU = 820.9867 (sec) ----------------
	+TotEng = -3350.2515 KinEng = 659.0216 Temp = 304.2497
	+PotEng = -4009.2731 E_bond = 0.4383 E_angle = 2.9344
	+E_dihed = 0.5780 E_impro = 0.0000 E_vdwl = 779.2303
	+E_coul = 14675.1998 E_long = -19467.6540 Press = 230.7772
	+Volume = 10909.1484
	+SHAKE stats (type/ave/delta) on step 306000
	+ 2 1.08992 1.72935e-07
	+ 4 0.944927 0
	+ 5 0.999923 5.57929e-06
	+ 6 109.47 0.00036968
	+---------------- Step 306000 ----- CPU = 823.6379 (sec) ----------------
	+TotEng = -3336.0617 KinEng = 662.2002 Temp = 305.7171
	+PotEng = -3998.2618 E_bond = 0.4705 E_angle = 5.3900
	+E_dihed = 0.4297 E_impro = 0.0000 E_vdwl = 782.4458
	+E_coul = 14680.2232 E_long = -19467.2210 Press = 276.1429
	+Volume = 11011.9643
	+SHAKE stats (type/ave/delta) on step 307000
	+ 2 1.09004 2.22033e-07
	+ 4 0.945038 8.88178e-16
	+ 5 1.00004 3.89689e-06
	+ 6 109.47 0.000374356
	+---------------- Step 307000 ----- CPU = 826.3415 (sec) ----------------
	+TotEng = -3370.1073 KinEng = 661.0103 Temp = 305.1678
	+PotEng = -4031.1176 E_bond = 0.0548 E_angle = 2.9694
	+E_dihed = 0.1537 E_impro = 0.0000 E_vdwl = 744.3513
	+E_coul = 14689.6566 E_long = -19468.3035 Press = -678.5327
	+Volume = 11015.7414
	+SHAKE stats (type/ave/delta) on step 308000
	+ 2 1.09009 8.46171e-07
	+ 4 0.945076 0
	+ 5 1.00008 5.20229e-06
	+ 6 109.47 0.00051733
	+---------------- Step 308000 ----- CPU = 829.0506 (sec) ----------------
	+TotEng = -3339.1724 KinEng = 649.0444 Temp = 299.6435
	+PotEng = -3988.2167 E_bond = 0.2130 E_angle = 3.9533
	+E_dihed = 1.4051 E_impro = 0.0000 E_vdwl = 690.3720
	+E_coul = 14782.3584 E_long = -19466.5186 Press = -1709.2824
	+Volume = 11087.4815
	+SHAKE stats (type/ave/delta) on step 309000
	+ 2 1.0901 3.03918e-06
	+ 4 0.945085 0
	+ 5 1.00009 1.04804e-05
	+ 6 109.47 0.00124299
	+---------------- Step 309000 ----- CPU = 831.8166 (sec) ----------------
	+TotEng = -3347.8116 KinEng = 643.5655 Temp = 297.1141
	+PotEng = -3991.3771 E_bond = 0.0247 E_angle = 0.8386
	+E_dihed = 0.0180 E_impro = 0.0000 E_vdwl = 774.4011
	+E_coul = 14699.6422 E_long = -19466.3019 Press = 524.7021
	+Volume = 10862.9612
	+SHAKE stats (type/ave/delta) on step 310000
	+ 2 1.09008 8.8738e-07
	+ 4 0.945069 1.66533e-15
	+ 5 1.00007 4.86655e-06
	+ 6 109.47 0.000429464
	+---------------- Step 310000 ----- CPU = 834.4939 (sec) ----------------
	+TotEng = -3359.8391 KinEng = 627.9363 Temp = 289.8986
	+PotEng = -3987.7754 E_bond = 1.4535 E_angle = 4.8431
	+E_dihed = 0.6048 E_impro = 0.0000 E_vdwl = 705.8632
	+E_coul = 14764.8514 E_long = -19465.3915 Press = -1202.2498
	+Volume = 10840.0179
	+SHAKE stats (type/ave/delta) on step 311000
	+ 2 1.09009 2.94651e-06
	+ 4 0.945077 0
	+ 5 1.00008 8.89279e-06
	+ 6 109.47 0.000759973
	+---------------- Step 311000 ----- CPU = 837.2449 (sec) ----------------
	+TotEng = -3393.9643 KinEng = 624.1493 Temp = 288.1502
	+PotEng = -4018.1136 E_bond = 0.8475 E_angle = 4.0460
	+E_dihed = 1.5520 E_impro = 0.0000 E_vdwl = 816.5665
	+E_coul = 14627.1336 E_long = -19468.2591 Press = 1244.4788
	+Volume = 10830.0222
	+SHAKE stats (type/ave/delta) on step 312000
	+ 2 1.08993 3.58489e-06
	+ 4 0.944939 0
	+ 5 0.999933 7.02838e-06
	+ 6 109.47 0.000758213
	+---------------- Step 312000 ----- CPU = 840.1112 (sec) ----------------
	+TotEng = -3347.2128 KinEng = 631.6893 Temp = 291.6312
	+PotEng = -3978.9021 E_bond = 0.4415 E_angle = 4.6482
	+E_dihed = 0.2582 E_impro = 0.0000 E_vdwl = 733.7794
	+E_coul = 14749.1545 E_long = -19467.1838 Press = -747.4031
	+Volume = 11027.7905
	+SHAKE stats (type/ave/delta) on step 313000
	+ 2 1.09001 1.1189e-06
	+ 4 0.945012 0
	+ 5 1.00001 6.56693e-06
	+ 6 109.47 0.000547749
	+---------------- Step 313000 ----- CPU = 842.8262 (sec) ----------------
	+TotEng = -3382.7399 KinEng = 655.1756 Temp = 302.4741
	+PotEng = -4037.9155 E_bond = 0.0098 E_angle = 1.8822
	+E_dihed = 0.6633 E_impro = 0.0000 E_vdwl = 782.0920
	+E_coul = 14645.9912 E_long = -19468.5539 Press = -100.3081
	+Volume = 10980.3708
	+SHAKE stats (type/ave/delta) on step 314000
	+ 2 1.09006 1.00275e-07
	+ 4 0.945056 0
	+ 5 1.00006 3.93127e-06
	+ 6 109.47 0.000346472
	+---------------- Step 314000 ----- CPU = 845.4892 (sec) ----------------
	+TotEng = -3339.7085 KinEng = 659.2235 Temp = 304.3429
	+PotEng = -3998.9320 E_bond = 0.5373 E_angle = 3.4894
	+E_dihed = 0.0484 E_impro = 0.0000 E_vdwl = 856.6379
	+E_coul = 14609.0108 E_long = -19468.6557 Press = 1859.3808
	+Volume = 10928.2108
	+SHAKE stats (type/ave/delta) on step 315000
	+ 2 1.09001 1.23519e-06
	+ 4 0.945008 0
	+ 5 1.00001 7.54571e-06
	+ 6 109.47 0.000468049
	+---------------- Step 315000 ----- CPU = 848.1574 (sec) ----------------
	+TotEng = -3337.3464 KinEng = 666.8561 Temp = 307.8666
	+PotEng = -4004.2025 E_bond = 1.1244 E_angle = 2.9882
	+E_dihed = 0.6750 E_impro = 0.0000 E_vdwl = 783.5940
	+E_coul = 14676.2205 E_long = -19468.8047 Press = 341.8010
	+Volume = 11024.7663
	+SHAKE stats (type/ave/delta) on step 316000
	+ 2 1.08992 3.02022e-07
	+ 4 0.944934 0
	+ 5 0.999931 4.91792e-06
	+ 6 109.47 0.000385445
	+---------------- Step 316000 ----- CPU = 850.8477 (sec) ----------------
	+TotEng = -3301.3974 KinEng = 631.4497 Temp = 291.5206
	+PotEng = -3932.8471 E_bond = 2.1027 E_angle = 2.7767
	+E_dihed = 2.9773 E_impro = 0.0000 E_vdwl = 718.1711
	+E_coul = 14810.5046 E_long = -19469.3795 Press = -704.7816
	+Volume = 11031.9591
	+SHAKE stats (type/ave/delta) on step 317000
	+ 2 1.08996 6.50741e-07
	+ 4 0.944961 0
	+ 5 0.99996 5.52138e-06
	+ 6 109.47 0.000465085
	+---------------- Step 317000 ----- CPU = 853.4856 (sec) ----------------
	+TotEng = -3295.2918 KinEng = 670.1980 Temp = 309.4095
	+PotEng = -3965.4898 E_bond = 0.4550 E_angle = 3.7425
	+E_dihed = 1.3566 E_impro = 0.0000 E_vdwl = 723.0434
	+E_coul = 14771.7609 E_long = -19465.8482 Press = -248.1459
	+Volume = 10873.2715
	+SHAKE stats (type/ave/delta) on step 318000
	+ 2 1.08991 9.09897e-07
	+ 4 0.94492 0
	+ 5 0.999915 3.77558e-06
	+ 6 109.47 0.000427755
	+---------------- Step 318000 ----- CPU = 856.2933 (sec) ----------------
	+TotEng = -3314.1130 KinEng = 635.1546 Temp = 293.2310
	+PotEng = -3949.2676 E_bond = 0.2033 E_angle = 3.9089
	+E_dihed = 0.1072 E_impro = 0.0000 E_vdwl = 782.1918
	+E_coul = 14727.1040 E_long = -19462.7829 Press = 559.7512
	+Volume = 10950.5976
	+SHAKE stats (type/ave/delta) on step 319000
	+ 2 1.08994 3.48913e-07
	+ 4 0.944944 0
	+ 5 0.999942 4.92522e-06
	+ 6 109.47 0.000426964
	+---------------- Step 319000 ----- CPU = 859.0142 (sec) ----------------
	+TotEng = -3409.9322 KinEng = 629.2908 Temp = 290.5239
	+PotEng = -4039.2230 E_bond = 2.6556 E_angle = 5.8600
	+E_dihed = 0.7086 E_impro = 0.0000 E_vdwl = 772.3380
	+E_coul = 14647.8161 E_long = -19468.6014 Press = -471.5164
	+Volume = 10851.3500
	+SHAKE stats (type/ave/delta) on step 320000
	+ 2 1.08999 1.20733e-06
	+ 4 0.944988 0
	+ 5 0.999988 5.81439e-06
	+ 6 109.47 0.000458582
	+---------------- Step 320000 ----- CPU = 861.7420 (sec) ----------------
	+TotEng = -3364.0797 KinEng = 632.3560 Temp = 291.9390
	+PotEng = -3996.4357 E_bond = 2.7160 E_angle = 2.3350
	+E_dihed = 0.2265 E_impro = 0.0000 E_vdwl = 762.6013
	+E_coul = 14703.8006 E_long = -19468.1150 Press = 53.1252
	+Volume = 10937.4441
	+SHAKE stats (type/ave/delta) on step 321000
	+ 2 1.09005 5.68752e-07
	+ 4 0.945046 0
	+ 5 1.00005 5.5802e-06
	+ 6 109.47 0.000405248
	+---------------- Step 321000 ----- CPU = 864.4111 (sec) ----------------
	+TotEng = -3382.0678 KinEng = 612.7043 Temp = 282.8664
	+PotEng = -3994.7722 E_bond = 2.1613 E_angle = 3.5267
	+E_dihed = 0.2040 E_impro = 0.0000 E_vdwl = 787.0258
	+E_coul = 14679.4143 E_long = -19467.1042 Press = 475.9052
	+Volume = 10714.2459
	+SHAKE stats (type/ave/delta) on step 322000
	+ 2 1.08996 3.36462e-06
	+ 4 0.944969 0
	+ 5 0.999967 9.23062e-06
	+ 6 109.47 0.000799187
	+---------------- Step 322000 ----- CPU = 867.1016 (sec) ----------------
	+TotEng = -3318.2463 KinEng = 656.6986 Temp = 303.1772
	+PotEng = -3974.9449 E_bond = 0.8437 E_angle = 3.9985
	+E_dihed = 0.2637 E_impro = 0.0000 E_vdwl = 765.0970
	+E_coul = 14719.4217 E_long = -19464.5695 Press = 357.7179
	+Volume = 10888.9177
	+SHAKE stats (type/ave/delta) on step 323000
	+ 2 1.09008 2.63303e-06
	+ 4 0.94507 0
	+ 5 1.00007 8.31715e-06
	+ 6 109.47 0.00066973
	+---------------- Step 323000 ----- CPU = 869.8939 (sec) ----------------
	+TotEng = -3297.2709 KinEng = 674.5421 Temp = 311.4150
	+PotEng = -3971.8129 E_bond = 0.4381 E_angle = 1.8033
	+E_dihed = 0.1979 E_impro = 0.0000 E_vdwl = 764.9343
	+E_coul = 14727.2247 E_long = -19466.4113 Press = -194.4735
	+Volume = 11113.4891
	+SHAKE stats (type/ave/delta) on step 324000
	+ 2 1.08984 2.59142e-06
	+ 4 0.944865 0
	+ 5 0.999858 9.57395e-06
	+ 6 109.47 0.000634773
	+---------------- Step 324000 ----- CPU = 872.5437 (sec) ----------------
	+TotEng = -3365.0566 KinEng = 665.0258 Temp = 307.0216
	+PotEng = -4030.0825 E_bond = 0.9129 E_angle = 1.4886
	+E_dihed = 0.4827 E_impro = 0.0000 E_vdwl = 770.1345
	+E_coul = 14663.7342 E_long = -19466.8353 Press = -171.3378
	+Volume = 10892.4675
	+SHAKE stats (type/ave/delta) on step 325000
	+ 2 1.08992 5.63258e-06
	+ 4 0.944928 0
	+ 5 0.999926 1.2685e-05
	+ 6 109.47 0.00116575
	+---------------- Step 325000 ----- CPU = 875.1643 (sec) ----------------
	+TotEng = -3339.6480 KinEng = 648.5574 Temp = 299.4187
	+PotEng = -3988.2054 E_bond = 0.0425 E_angle = 4.2225
	+E_dihed = 0.5124 E_impro = 0.0000 E_vdwl = 715.2559
	+E_coul = 14761.0683 E_long = -19469.3069 Press = -681.4365
	+Volume = 10797.2782
	+SHAKE stats (type/ave/delta) on step 326000
	+ 2 1.09001 1.13942e-06
	+ 4 0.945013 0
	+ 5 1.00001 4.37748e-06
	+ 6 109.47 0.000439175
	+---------------- Step 326000 ----- CPU = 877.8556 (sec) ----------------
	+TotEng = -3368.1890 KinEng = 645.9943 Temp = 298.2354
	+PotEng = -4014.1834 E_bond = 0.2408 E_angle = 4.0643
	+E_dihed = 0.3215 E_impro = 0.0000 E_vdwl = 794.8233
	+E_coul = 14655.0705 E_long = -19468.7037 Press = 746.1915
	+Volume = 10778.7408
	+SHAKE stats (type/ave/delta) on step 327000
	+ 2 1.09012 1.82628e-06
	+ 4 0.945104 0
	+ 5 1.00011 7.50842e-06
	+ 6 109.47 0.000720465
	+---------------- Step 327000 ----- CPU = 880.5608 (sec) ----------------
	+TotEng = -3366.3607 KinEng = 651.1725 Temp = 300.6260
	+PotEng = -4017.5332 E_bond = 0.1140 E_angle = 4.6278
	+E_dihed = 1.4439 E_impro = 0.0000 E_vdwl = 837.9077
	+E_coul = 14608.1386 E_long = -19469.7652 Press = 1158.4486
	+Volume = 10874.3343
	+SHAKE stats (type/ave/delta) on step 328000
	+ 2 1.0901 1.11109e-06
	+ 4 0.945083 0
	+ 5 1.00009 8.19341e-06
	+ 6 109.47 0.000775388
	+---------------- Step 328000 ----- CPU = 883.1807 (sec) ----------------
	+TotEng = -3355.1893 KinEng = 635.8091 Temp = 293.5332
	+PotEng = -3990.9984 E_bond = 0.5332 E_angle = 6.9000
	+E_dihed = 1.9586 E_impro = 0.0000 E_vdwl = 748.3618
	+E_coul = 14716.6398 E_long = -19465.3918 Press = -417.9874
	+Volume = 10928.5897
	+SHAKE stats (type/ave/delta) on step 329000
	+ 2 1.08999 6.8227e-07
	+ 4 0.944993 0
	+ 5 0.999993 5.54533e-06
	+ 6 109.47 0.000430147
	+---------------- Step 329000 ----- CPU = 885.9196 (sec) ----------------
	+TotEng = -3212.1171 KinEng = 673.8949 Temp = 311.1162
	+PotEng = -3886.0120 E_bond = 0.1316 E_angle = 5.5436
	+E_dihed = 0.2441 E_impro = 0.0000 E_vdwl = 754.4220
	+E_coul = 14821.1348 E_long = -19467.4881 Press = 650.8562
	+Volume = 10996.8655
	+SHAKE stats (type/ave/delta) on step 330000
	+ 2 1.09005 6.8893e-06
	+ 4 0.945049 0
	+ 5 1.00005 1.83176e-05
	+ 6 109.47 0.0012439
	+---------------- Step 330000 ----- CPU = 888.6273 (sec) ----------------
	+TotEng = -3328.6077 KinEng = 668.0282 Temp = 308.4077
	+PotEng = -3996.6359 E_bond = 0.4530 E_angle = 4.7329
	+E_dihed = 1.7721 E_impro = 0.0000 E_vdwl = 779.5085
	+E_coul = 14681.9081 E_long = -19465.0105 Press = 70.7555
	+Volume = 11129.2155
	+SHAKE stats (type/ave/delta) on step 331000
	+ 2 1.09002 1.33389e-06
	+ 4 0.94502 0
	+ 5 1.00002 8.94663e-06
	+ 6 109.47 0.000800509
	+---------------- Step 331000 ----- CPU = 891.3281 (sec) ----------------
	+TotEng = -3310.3199 KinEng = 646.2573 Temp = 298.3568
	+PotEng = -3956.5772 E_bond = 0.7640 E_angle = 5.6218
	+E_dihed = 1.6543 E_impro = 0.0000 E_vdwl = 779.6108
	+E_coul = 14721.8089 E_long = -19466.0369 Press = 797.4301
	+Volume = 10902.3427
	+SHAKE stats (type/ave/delta) on step 332000
	+ 2 1.09006 2.9743e-06
	+ 4 0.945057 0
	+ 5 1.00006 1.02494e-05
	+ 6 109.47 0.000663706
	+---------------- Step 332000 ----- CPU = 894.0282 (sec) ----------------
	+TotEng = -3344.3766 KinEng = 658.7485 Temp = 304.1236
	+PotEng = -4003.1251 E_bond = 0.3109 E_angle = 3.1440
	+E_dihed = 0.1905 E_impro = 0.0000 E_vdwl = 737.7783
	+E_coul = 14722.2867 E_long = -19466.8355 Press = -792.4808
	+Volume = 11089.6206
	+SHAKE stats (type/ave/delta) on step 333000
	+ 2 1.09002 1.32964e-06
	+ 4 0.945014 0
	+ 5 1.00001 5.50274e-06
	+ 6 109.47 0.000565781
	+---------------- Step 333000 ----- CPU = 896.6079 (sec) ----------------
	+TotEng = -3361.6523 KinEng = 650.1274 Temp = 300.1435
	+PotEng = -4011.7796 E_bond = 1.0175 E_angle = 3.2741
	+E_dihed = 0.5347 E_impro = 0.0000 E_vdwl = 768.7568
	+E_coul = 14680.2494 E_long = -19465.6123 Press = 182.5483
	+Volume = 10959.6291
	+SHAKE stats (type/ave/delta) on step 334000
	+ 2 1.08995 6.04976e-06
	+ 4 0.944956 0
	+ 5 0.999952 1.35853e-05
	+ 6 109.47 0.00141198
	+---------------- Step 334000 ----- CPU = 899.4131 (sec) ----------------
	+TotEng = -3306.5196 KinEng = 688.8709 Temp = 318.0301
	+PotEng = -3995.3904 E_bond = 0.7042 E_angle = 2.4117
	+E_dihed = 0.8965 E_impro = 0.0000 E_vdwl = 715.0234
	+E_coul = 14751.8456 E_long = -19466.2718 Press = -1199.3276
	+Volume = 11184.4973
	+SHAKE stats (type/ave/delta) on step 335000
	+ 2 1.08996 2.24982e-06
	+ 4 0.944964 0
	+ 5 0.999962 1.17783e-05
	+ 6 109.47 0.000816638
	+---------------- Step 335000 ----- CPU = 902.0645 (sec) ----------------
	+TotEng = -3390.0542 KinEng = 646.4390 Temp = 298.4407
	+PotEng = -4036.4932 E_bond = 1.2502 E_angle = 7.1747
	+E_dihed = 0.4934 E_impro = 0.0000 E_vdwl = 778.1924
	+E_coul = 14642.3823 E_long = -19465.9862 Press = 146.1029
	+Volume = 10835.0168
	+SHAKE stats (type/ave/delta) on step 336000
	+ 2 1.08996 1.92055e-07
	+ 4 0.944963 0
	+ 5 0.999962 3.44357e-06
	+ 6 109.47 0.000371298
	+---------------- Step 336000 ----- CPU = 904.7581 (sec) ----------------
	+TotEng = -3302.5971 KinEng = 664.3781 Temp = 306.7226
	+PotEng = -3966.9751 E_bond = 2.9298 E_angle = 2.3411
	+E_dihed = 0.3699 E_impro = 0.0000 E_vdwl = 707.9574
	+E_coul = 14787.1757 E_long = -19467.7490 Press = -856.4859
	+Volume = 10946.0098
	+SHAKE stats (type/ave/delta) on step 337000
	+ 2 1.09008 1.06432e-06
	+ 4 0.945071 0
	+ 5 1.00007 7.10141e-06
	+ 6 109.47 0.000555308
	+---------------- Step 337000 ----- CPU = 907.4461 (sec) ----------------
	+TotEng = -3343.4487 KinEng = 624.5172 Temp = 288.3201
	+PotEng = -3967.9659 E_bond = 2.0826 E_angle = 3.6104
	+E_dihed = 0.8057 E_impro = 0.0000 E_vdwl = 748.1957
	+E_coul = 14741.5579 E_long = -19464.2183 Press = -359.1988
	+Volume = 11032.8947
	+SHAKE stats (type/ave/delta) on step 338000
	+ 2 1.08992 5.84899e-07
	+ 4 0.944932 0
	+ 5 0.999928 4.25645e-06
	+ 6 109.47 0.000356175
	+---------------- Step 338000 ----- CPU = 910.1824 (sec) ----------------
	+TotEng = -3374.3234 KinEng = 638.3469 Temp = 294.7048
	+PotEng = -4012.6703 E_bond = 2.0527 E_angle = 4.7614
	+E_dihed = 0.2649 E_impro = 0.0000 E_vdwl = 784.9482
	+E_coul = 14662.6229 E_long = -19467.3204 Press = -491.6234
	+Volume = 11222.1889
	+SHAKE stats (type/ave/delta) on step 339000
	+ 2 1.08995 2.27162e-06
	+ 4 0.944958 0
	+ 5 0.999956 4.36446e-06
	+ 6 109.47 0.000431321
	+---------------- Step 339000 ----- CPU = 912.9015 (sec) ----------------
	+TotEng = -3410.6410 KinEng = 632.9738 Temp = 292.2242
	+PotEng = -4043.6147 E_bond = 1.0067 E_angle = 6.6249
	+E_dihed = 1.1912 E_impro = 0.0000 E_vdwl = 753.8529
	+E_coul = 14663.6740 E_long = -19469.9644 Press = -565.1022
	+Volume = 10961.7174
	+SHAKE stats (type/ave/delta) on step 340000
	+ 2 1.09014 2.68229e-06
	+ 4 0.945126 0
	+ 5 1.00013 8.09358e-06
	+ 6 109.47 0.000720221
	+---------------- Step 340000 ----- CPU = 915.6470 (sec) ----------------
	+TotEng = -3317.6632 KinEng = 647.2916 Temp = 298.8343
	+PotEng = -3964.9547 E_bond = 0.0788 E_angle = 4.2920
	+E_dihed = 0.2514 E_impro = 0.0000 E_vdwl = 792.3375
	+E_coul = 14705.3361 E_long = -19467.2506 Press = 298.7582
	+Volume = 11291.9944
	+SHAKE stats (type/ave/delta) on step 341000
	+ 2 1.09003 4.79101e-07
	+ 4 0.945024 0
	+ 5 1.00003 3.91826e-06
	+ 6 109.47 0.000406863
	+---------------- Step 341000 ----- CPU = 918.4071 (sec) ----------------
	+TotEng = -3327.2010 KinEng = 654.1997 Temp = 302.0236
	+PotEng = -3981.4007 E_bond = 0.3149 E_angle = 3.9957
	+E_dihed = 0.8049 E_impro = 0.0000 E_vdwl = 705.1602
	+E_coul = 14775.1317 E_long = -19466.8081 Press = -1342.4835
	+Volume = 11109.1943
	+SHAKE stats (type/ave/delta) on step 342000
	+ 2 1.09 1.4809e-06
	+ 4 0.945003 0
	+ 5 1 8.06942e-06
	+ 6 109.47 0.000771178
	+---------------- Step 342000 ----- CPU = 921.0956 (sec) ----------------
	+TotEng = -3366.8393 KinEng = 624.7555 Temp = 288.4301
	+PotEng = -3991.5948 E_bond = 0.0866 E_angle = 3.9148
	+E_dihed = 0.3721 E_impro = 0.0000 E_vdwl = 767.6593
	+E_coul = 14702.2531 E_long = -19465.8807 Press = 99.4372
	+Volume = 11018.1098
	+SHAKE stats (type/ave/delta) on step 343000
	+ 2 1.09001 2.83625e-07
	+ 4 0.945007 0
	+ 5 1.00001 3.78773e-06
	+ 6 109.47 0.000391508
	+---------------- Step 343000 ----- CPU = 923.7925 (sec) ----------------
	+TotEng = -3341.3425 KinEng = 681.9519 Temp = 314.8359
	+PotEng = -4023.2945 E_bond = 0.6903 E_angle = 3.2758
	+E_dihed = 0.1916 E_impro = 0.0000 E_vdwl = 763.6369
	+E_coul = 14677.2597 E_long = -19468.3486 Press = 92.4013
	+Volume = 10835.4442
	+SHAKE stats (type/ave/delta) on step 344000
	+ 2 1.09014 2.27267e-06
	+ 4 0.945124 0
	+ 5 1.00013 1.53733e-05
	+ 6 109.47 0.00136366
	+---------------- Step 344000 ----- CPU = 926.4078 (sec) ----------------
	+TotEng = -3415.0028 KinEng = 632.9716 Temp = 292.2232
	+PotEng = -4047.9744 E_bond = 2.5531 E_angle = 5.0313
	+E_dihed = 1.3133 E_impro = 0.0000 E_vdwl = 777.7455
	+E_coul = 14634.6437 E_long = -19469.2613 Press = -47.0369
	+Volume = 10885.6198
	+SHAKE stats (type/ave/delta) on step 345000
	+ 2 1.09002 1.9288e-06
	+ 4 0.945016 0
	+ 5 1.00002 8.22253e-06
	+ 6 109.47 0.000713849
	+---------------- Step 345000 ----- CPU = 929.1431 (sec) ----------------
	+TotEng = -3387.2634 KinEng = 632.7788 Temp = 292.1342
	+PotEng = -4020.0423 E_bond = 1.1985 E_angle = 6.8877
	+E_dihed = 1.0649 E_impro = 0.0000 E_vdwl = 776.4534
	+E_coul = 14659.9323 E_long = -19465.5789 Press = 108.3804
	+Volume = 10701.2064
	+SHAKE stats (type/ave/delta) on step 346000
	+ 2 1.09001 1.45875e-06
	+ 4 0.945005 0
	+ 5 1.00001 4.68878e-06
	+ 6 109.47 0.000479483
	+---------------- Step 346000 ----- CPU = 931.8356 (sec) ----------------
	+TotEng = -3312.9680 KinEng = 638.4123 Temp = 294.7350
	+PotEng = -3951.3803 E_bond = 2.2900 E_angle = 4.4279
	+E_dihed = 0.2658 E_impro = 0.0000 E_vdwl = 739.1053
	+E_coul = 14768.0294 E_long = -19465.4986 Press = -82.3632
	+Volume = 11036.1163
	+SHAKE stats (type/ave/delta) on step 347000
	+ 2 1.09002 5.46221e-07
	+ 4 0.945014 0
	+ 5 1.00002 4.41488e-06
	+ 6 109.47 0.000396851
	+---------------- Step 347000 ----- CPU = 934.4948 (sec) ----------------
	+TotEng = -3287.3818 KinEng = 654.3915 Temp = 302.1121
	+PotEng = -3941.7733 E_bond = 1.4609 E_angle = 6.0002
	+E_dihed = 1.2050 E_impro = 0.0000 E_vdwl = 697.3132
	+E_coul = 14818.9522 E_long = -19466.7049 Press = -1246.4872
	+Volume = 11414.1756
	+SHAKE stats (type/ave/delta) on step 348000
	+ 2 1.09007 4.17791e-06
	+ 4 0.945058 0
	+ 5 1.00006 7.32436e-06
	+ 6 109.47 0.000674281
	+---------------- Step 348000 ----- CPU = 937.2127 (sec) ----------------
	+TotEng = -3317.3458 KinEng = 650.4552 Temp = 300.2948
	+PotEng = -3967.8010 E_bond = 0.5315 E_angle = 3.4056
	+E_dihed = 0.5273 E_impro = 0.0000 E_vdwl = 775.6981
	+E_coul = 14717.5822 E_long = -19465.5459 Press = 510.9560
	+Volume = 10918.0736
	+SHAKE stats (type/ave/delta) on step 349000
	+ 2 1.09017 7.72317e-07
	+ 4 0.945144 0
	+ 5 1.00015 6.19883e-06
	+ 6 109.47 0.000433121
	+---------------- Step 349000 ----- CPU = 939.9092 (sec) ----------------
	+TotEng = -3274.9018 KinEng = 655.1956 Temp = 302.4833
	+PotEng = -3930.0974 E_bond = 0.9236 E_angle = 4.3456
	+E_dihed = 0.4731 E_impro = 0.0000 E_vdwl = 702.8285
	+E_coul = 14827.0199 E_long = -19465.6881 Press = -738.4779
	+Volume = 11167.7562
	+SHAKE stats (type/ave/delta) on step 350000
	+ 2 1.09003 1.11766e-06
	+ 4 0.945026 0
	+ 5 1.00003 6.00672e-06
	+ 6 109.47 0.000613129
	+---------------- Step 350000 ----- CPU = 942.5079 (sec) ----------------
	+TotEng = -3399.7428 KinEng = 637.9580 Temp = 294.5252
	+PotEng = -4037.7008 E_bond = 0.1702 E_angle = 6.4291
	+E_dihed = 0.5683 E_impro = 0.0000 E_vdwl = 755.6784
	+E_coul = 14665.5633 E_long = -19466.1100 Press = -617.8122
	+Volume = 11079.0008
	+SHAKE stats (type/ave/delta) on step 351000
	+ 2 1.08996 1.88426e-06
	+ 4 0.944967 0
	+ 5 0.999966 7.4132e-06
	+ 6 109.47 0.000585267
	+---------------- Step 351000 ----- CPU = 945.1251 (sec) ----------------
	+TotEng = -3385.9427 KinEng = 636.1024 Temp = 293.6686
	+PotEng = -4022.0451 E_bond = 0.9314 E_angle = 3.7371
	+E_dihed = 0.1216 E_impro = 0.0000 E_vdwl = 771.5525
	+E_coul = 14670.5585 E_long = -19468.9462 Press = 139.6987
	+Volume = 10892.0622
	+SHAKE stats (type/ave/delta) on step 352000
	+ 2 1.09006 2.44218e-06
	+ 4 0.945052 0
	+ 5 1.00006 1.2263e-05
	+ 6 109.47 0.00119858
	+---------------- Step 352000 ----- CPU = 947.8395 (sec) ----------------
	+TotEng = -3371.4335 KinEng = 639.1210 Temp = 295.0622
	+PotEng = -4010.5545 E_bond = 0.6856 E_angle = 5.6113
	+E_dihed = 0.7708 E_impro = 0.0000 E_vdwl = 694.9808
	+E_coul = 14753.6905 E_long = -19466.2935 Press = -1454.4848
	+Volume = 10929.1259
	+SHAKE stats (type/ave/delta) on step 353000
	+ 2 1.09011 9.46468e-07
	+ 4 0.945095 0
	+ 5 1.0001 4.82313e-06
	+ 6 109.47 0.000432768
	+---------------- Step 353000 ----- CPU = 950.4860 (sec) ----------------
	+TotEng = -3314.8368 KinEng = 650.8404 Temp = 300.4727
	+PotEng = -3965.6773 E_bond = 1.6977 E_angle = 4.8760
	+E_dihed = 0.1757 E_impro = 0.0000 E_vdwl = 831.4176
	+E_coul = 14662.6648 E_long = -19466.5090 Press = 1432.5463
	+Volume = 11049.7969
	+SHAKE stats (type/ave/delta) on step 354000
	+ 2 1.09004 2.12099e-06
	+ 4 0.945035 0
	+ 5 1.00004 1.05706e-05
	+ 6 109.47 0.000965548
	+---------------- Step 354000 ----- CPU = 953.0883 (sec) ----------------
	+TotEng = -3401.5083 KinEng = 637.0487 Temp = 294.1055
	+PotEng = -4038.5570 E_bond = 2.6128 E_angle = 6.1221
	+E_dihed = 0.3254 E_impro = 0.0000 E_vdwl = 750.1738
	+E_coul = 14668.4753 E_long = -19466.2664 Press = -1023.1951
	+Volume = 10986.5158
	+SHAKE stats (type/ave/delta) on step 355000
	+ 2 1.09 6.14829e-07
	+ 4 0.945003 0
	+ 5 1 3.98214e-06
	+ 6 109.47 0.000383299
	+---------------- Step 355000 ----- CPU = 955.7809 (sec) ----------------
	+TotEng = -3369.8659 KinEng = 623.3221 Temp = 287.7683
	+PotEng = -3993.1880 E_bond = 0.7477 E_angle = 6.9271
	+E_dihed = 0.2348 E_impro = 0.0000 E_vdwl = 726.7350
	+E_coul = 14740.5220 E_long = -19468.3548 Press = -801.1192
	+Volume = 11016.4246
	+SHAKE stats (type/ave/delta) on step 356000
	+ 2 1.0899 3.78999e-06
	+ 4 0.944916 0
	+ 5 0.999913 8.90211e-06
	+ 6 109.47 0.000980277
	+---------------- Step 356000 ----- CPU = 958.4295 (sec) ----------------
	+TotEng = -3334.1636 KinEng = 655.2523 Temp = 302.5095
	+PotEng = -3989.4159 E_bond = 0.0437 E_angle = 7.7556
	+E_dihed = 0.3596 E_impro = 0.0000 E_vdwl = 776.1393
	+E_coul = 14693.3559 E_long = -19467.0699 Press = 129.2618
	+Volume = 11059.9174
	+SHAKE stats (type/ave/delta) on step 357000
	+ 2 1.09002 3.6738e-06
	+ 4 0.94502 0
	+ 5 1.00002 9.23262e-06
	+ 6 109.47 0.000792968
	+---------------- Step 357000 ----- CPU = 961.1164 (sec) ----------------
	+TotEng = -3339.7960 KinEng = 641.0265 Temp = 295.9419
	+PotEng = -3980.8225 E_bond = 0.1237 E_angle = 3.4086
	+E_dihed = 0.1114 E_impro = 0.0000 E_vdwl = 745.2744
	+E_coul = 14739.4441 E_long = -19469.1848 Press = -12.9842
	+Volume = 10745.7417
	+SHAKE stats (type/ave/delta) on step 358000
	+ 2 1.09006 2.08559e-06
	+ 4 0.945044 0
	+ 5 1.00005 1.84419e-05
	+ 6 109.47 0.0011913
	+---------------- Step 358000 ----- CPU = 963.8939 (sec) ----------------
	+TotEng = -3327.3999 KinEng = 660.0971 Temp = 304.7462
	+PotEng = -3987.4970 E_bond = 0.3376 E_angle = 4.8419
	+E_dihed = 0.5609 E_impro = 0.0000 E_vdwl = 760.3477
	+E_coul = 14710.3844 E_long = -19463.9695 Press = -44.2625
	+Volume = 10944.0891
	+SHAKE stats (type/ave/delta) on step 359000
	+ 2 1.09006 1.83317e-06
	+ 4 0.94505 0
	+ 5 1.00005 8.33848e-06
	+ 6 109.47 0.000553512
	+---------------- Step 359000 ----- CPU = 966.6707 (sec) ----------------
	+TotEng = -3357.2860 KinEng = 655.9088 Temp = 302.8126
	+PotEng = -4013.1948 E_bond = 0.2150 E_angle = 2.8234
	+E_dihed = 0.3255 E_impro = 0.0000 E_vdwl = 763.6680
	+E_coul = 14689.1459 E_long = -19469.3726 Press = -93.1801
	+Volume = 11074.4136
	+SHAKE stats (type/ave/delta) on step 360000
	+ 2 1.09002 2.25526e-07
	+ 4 0.945015 0
	+ 5 1.00002 3.77303e-06
	+ 6 109.47 0.00042438
	+---------------- Step 360000 ----- CPU = 969.4070 (sec) ----------------
	+TotEng = -3369.1698 KinEng = 637.2091 Temp = 294.1795
	+PotEng = -4006.3789 E_bond = 0.0923 E_angle = 5.7442
	+E_dihed = 0.3668 E_impro = 0.0000 E_vdwl = 849.3863
	+E_coul = 14607.5070 E_long = -19469.4756 Press = 1774.0683
	+Volume = 10904.1404
	+SHAKE stats (type/ave/delta) on step 361000
	+ 2 1.08996 4.67041e-07
	+ 4 0.944969 0
	+ 5 0.999968 4.39502e-06
	+ 6 109.47 0.000354391
	+---------------- Step 361000 ----- CPU = 972.2221 (sec) ----------------
	+TotEng = -3296.4424 KinEng = 659.7387 Temp = 304.5807
	+PotEng = -3956.1811 E_bond = 0.9153 E_angle = 4.1237
	+E_dihed = 0.4240 E_impro = 0.0000 E_vdwl = 774.8146
	+E_coul = 14731.2038 E_long = -19467.6625 Press = 287.3061
	+Volume = 10995.6161
	+SHAKE stats (type/ave/delta) on step 362000
	+ 2 1.08998 1.46499e-06
	+ 4 0.944984 0
	+ 5 0.999984 9.90818e-06
	+ 6 109.47 0.00103998
	+---------------- Step 362000 ----- CPU = 975.0414 (sec) ----------------
	+TotEng = -3347.5368 KinEng = 654.9870 Temp = 302.3870
	+PotEng = -4002.5237 E_bond = 3.9537 E_angle = 8.0625
	+E_dihed = 0.2905 E_impro = 0.0000 E_vdwl = 774.4319
	+E_coul = 14676.0365 E_long = -19465.2988 Press = 166.1616
	+Volume = 11028.2270
	+SHAKE stats (type/ave/delta) on step 363000
	+ 2 1.08998 3.45225e-07
	+ 4 0.944984 0
	+ 5 0.999984 5.0977e-06
	+ 6 109.47 0.000475043
	+---------------- Step 363000 ----- CPU = 977.8132 (sec) ----------------
	+TotEng = -3352.9671 KinEng = 650.0242 Temp = 300.0959
	+PotEng = -4002.9914 E_bond = 0.1663 E_angle = 4.7504
	+E_dihed = 0.7902 E_impro = 0.0000 E_vdwl = 783.6214
	+E_coul = 14677.7374 E_long = -19470.0570 Press = 711.4342
	+Volume = 10803.7555
	+SHAKE stats (type/ave/delta) on step 364000
	+ 2 1.08989 2.53983e-06
	+ 4 0.944907 0
	+ 5 0.999903 5.41797e-06
	+ 6 109.47 0.000492059
	+---------------- Step 364000 ----- CPU = 980.5652 (sec) ----------------
	+TotEng = -3357.3967 KinEng = 653.9766 Temp = 301.9206
	+PotEng = -4011.3733 E_bond = 0.4003 E_angle = 5.7410
	+E_dihed = 0.1519 E_impro = 0.0000 E_vdwl = 718.0518
	+E_coul = 14734.5478 E_long = -19470.2661 Press = -1265.9203
	+Volume = 11156.2090
	+SHAKE stats (type/ave/delta) on step 365000
	+ 2 1.09004 1.27812e-06
	+ 4 0.945032 0
	+ 5 1.00003 1.08206e-05
	+ 6 109.47 0.000794156
	+---------------- Step 365000 ----- CPU = 983.2964 (sec) ----------------
	+TotEng = -3419.2398 KinEng = 644.0601 Temp = 297.3424
	+PotEng = -4063.2999 E_bond = 1.5633 E_angle = 6.8155
	+E_dihed = 1.2229 E_impro = 0.0000 E_vdwl = 781.6738
	+E_coul = 14613.1076 E_long = -19467.6830 Press = 159.9916
	+Volume = 10753.4193
	+SHAKE stats (type/ave/delta) on step 366000
	+ 2 1.08995 2.1569e-06
	+ 4 0.94496 0
	+ 5 0.999958 8.32702e-06
	+ 6 109.47 0.000554719
	+---------------- Step 366000 ----- CPU = 986.1308 (sec) ----------------
	+TotEng = -3378.4771 KinEng = 637.5595 Temp = 294.3413
	+PotEng = -4016.0366 E_bond = 0.8834 E_angle = 1.9541
	+E_dihed = 0.2897 E_impro = 0.0000 E_vdwl = 738.5970
	+E_coul = 14707.7320 E_long = -19465.4928 Press = -736.1266
	+Volume = 10857.8953
	+SHAKE stats (type/ave/delta) on step 367000
	+ 2 1.08994 7.58843e-07
	+ 4 0.944951 0
	+ 5 0.999949 8.09858e-06
	+ 6 109.47 0.000593692
	+---------------- Step 367000 ----- CPU = 988.9282 (sec) ----------------
	+TotEng = -3342.7823 KinEng = 654.9919 Temp = 302.3893
	+PotEng = -3997.7742 E_bond = 0.8719 E_angle = 7.1767
	+E_dihed = 0.6044 E_impro = 0.0000 E_vdwl = 772.0873
	+E_coul = 14690.9189 E_long = -19469.4334 Press = -218.7313
	+Volume = 10997.9969
	+SHAKE stats (type/ave/delta) on step 368000
	+ 2 1.09005 1.52079e-06
	+ 4 0.945038 0
	+ 5 1.00004 8.41766e-06
	+ 6 109.47 0.000848848
	+---------------- Step 368000 ----- CPU = 991.7272 (sec) ----------------
	+TotEng = -3345.9219 KinEng = 648.2436 Temp = 299.2738
	+PotEng = -3994.1654 E_bond = 0.5672 E_angle = 5.5836
	+E_dihed = 0.6511 E_impro = 0.0000 E_vdwl = 750.3478
	+E_coul = 14717.2067 E_long = -19468.5218 Press = -235.9083
	+Volume = 11045.7896
	+SHAKE stats (type/ave/delta) on step 369000
	+ 2 1.08994 8.43201e-07
	+ 4 0.944946 0
	+ 5 0.999944 3.98124e-06
	+ 6 109.47 0.000445112
	+---------------- Step 369000 ----- CPU = 994.6177 (sec) ----------------
	+TotEng = -3335.5344 KinEng = 662.9092 Temp = 306.0445
	+PotEng = -3998.4436 E_bond = 0.9808 E_angle = 6.9282
	+E_dihed = 0.3194 E_impro = 0.0000 E_vdwl = 740.7515
	+E_coul = 14723.0208 E_long = -19470.4442 Press = -436.9377
	+Volume = 10847.2616
	+SHAKE stats (type/ave/delta) on step 370000
	+ 2 1.09006 1.01103e-06
	+ 4 0.945056 0
	+ 5 1.00006 6.21558e-06
	+ 6 109.47 0.00063718
	+---------------- Step 370000 ----- CPU = 997.3175 (sec) ----------------
	+TotEng = -3254.6400 KinEng = 675.7185 Temp = 311.9581
	+PotEng = -3930.3585 E_bond = 0.1022 E_angle = 9.1161
	+E_dihed = 0.5203 E_impro = 0.0000 E_vdwl = 730.4330
	+E_coul = 14796.0322 E_long = -19466.5623 Press = 80.5384
	+Volume = 10763.5452
	+SHAKE stats (type/ave/delta) on step 371000
	+ 2 1.08994 2.83379e-07
	+ 4 0.944951 0
	+ 5 0.999949 3.5764e-06
	+ 6 109.47 0.000361228
	+---------------- Step 371000 ----- CPU = 1000.0326 (sec) ----------------
	+TotEng = -3352.0316 KinEng = 632.9920 Temp = 292.2326
	+PotEng = -3985.0236 E_bond = 0.1805 E_angle = 4.9569
	+E_dihed = 0.0853 E_impro = 0.0000 E_vdwl = 742.0166
	+E_coul = 14736.5036 E_long = -19468.7665 Press = -712.1643
	+Volume = 11082.2073
	+SHAKE stats (type/ave/delta) on step 372000
	+ 2 1.0901 6.25951e-07
	+ 4 0.945085 0
	+ 5 1.00009 4.47357e-06
	+ 6 109.47 0.000420809
	+---------------- Step 372000 ----- CPU = 1002.8004 (sec) ----------------
	+TotEng = -3306.7504 KinEng = 671.4664 Temp = 309.9950
	+PotEng = -3978.2168 E_bond = 1.9042 E_angle = 5.2215
	+E_dihed = 0.5874 E_impro = 0.0000 E_vdwl = 713.4409
	+E_coul = 14767.6183 E_long = -19466.9892 Press = -845.9743
	+Volume = 11214.4186
	+SHAKE stats (type/ave/delta) on step 373000
	+ 2 1.09 3.24827e-06
	+ 4 0.944998 0
	+ 5 0.999998 6.92606e-06
	+ 6 109.47 0.00069472
	+---------------- Step 373000 ----- CPU = 1005.5416 (sec) ----------------
	+TotEng = -3361.6838 KinEng = 631.3349 Temp = 291.4676
	+PotEng = -3993.0187 E_bond = 0.1134 E_angle = 6.9139
	+E_dihed = 1.1393 E_impro = 0.0000 E_vdwl = 739.7107
	+E_coul = 14726.9502 E_long = -19467.8462 Press = -513.7889
	+Volume = 10953.0287
	+SHAKE stats (type/ave/delta) on step 374000
	+ 2 1.0901 4.97158e-06
	+ 4 0.945091 0
	+ 5 1.0001 1.20657e-05
	+ 6 109.47 0.000925909
	+---------------- Step 374000 ----- CPU = 1008.2630 (sec) ----------------
	+TotEng = -3354.1355 KinEng = 657.7620 Temp = 303.6681
	+PotEng = -4011.8974 E_bond = 0.2963 E_angle = 6.1474
	+E_dihed = 0.1327 E_impro = 0.0000 E_vdwl = 785.3664
	+E_coul = 14663.1365 E_long = -19466.9767 Press = 481.1739
	+Volume = 10852.3280
	+SHAKE stats (type/ave/delta) on step 375000
	+ 2 1.08984 2.20793e-06
	+ 4 0.944866 0
	+ 5 0.999856 6.63647e-06
	+ 6 109.47 0.000610522
	+---------------- Step 375000 ----- CPU = 1010.8709 (sec) ----------------
	+TotEng = -3323.3378 KinEng = 647.4630 Temp = 298.9134
	+PotEng = -3970.8009 E_bond = 0.4915 E_angle = 3.6430
	+E_dihed = 0.6862 E_impro = 0.0000 E_vdwl = 739.7075
	+E_coul = 14753.9152 E_long = -19469.2443 Press = -359.6297
	+Volume = 11044.3397
	+SHAKE stats (type/ave/delta) on step 376000
	+ 2 1.08998 2.67018e-06
	+ 4 0.944983 0
	+ 5 0.999982 4.7455e-06
	+ 6 109.47 0.000507345
	+---------------- Step 376000 ----- CPU = 1013.6062 (sec) ----------------
	+TotEng = -3355.6747 KinEng = 640.5737 Temp = 295.7329
	+PotEng = -3996.2484 E_bond = 0.2034 E_angle = 6.4986
	+E_dihed = 0.1744 E_impro = 0.0000 E_vdwl = 818.2827
	+E_coul = 14646.1260 E_long = -19467.5335 Press = 897.0821
	+Volume = 11033.0926
	+SHAKE stats (type/ave/delta) on step 377000
	+ 2 1.09009 3.4382e-06
	+ 4 0.945078 0
	+ 5 1.00008 5.65684e-06
	+ 6 109.47 0.000690743
	+---------------- Step 377000 ----- CPU = 1016.3549 (sec) ----------------
	+TotEng = -3311.5661 KinEng = 671.7704 Temp = 310.1354
	+PotEng = -3983.3366 E_bond = 0.0429 E_angle = 2.5615
	+E_dihed = 0.1957 E_impro = 0.0000 E_vdwl = 765.2706
	+E_coul = 14718.3239 E_long = -19469.7312 Press = 378.9042
	+Volume = 10850.6341
	+SHAKE stats (type/ave/delta) on step 378000
	+ 2 1.0899 5.58615e-06
	+ 4 0.944913 0
	+ 5 0.999908 9.6901e-06
	+ 6 109.47 0.000936437
	+---------------- Step 378000 ----- CPU = 1019.0798 (sec) ----------------
	+TotEng = -3307.4371 KinEng = 656.0142 Temp = 302.8612
	+PotEng = -3963.4514 E_bond = 1.2372 E_angle = 5.0619
	+E_dihed = 0.7882 E_impro = 0.0000 E_vdwl = 712.6151
	+E_coul = 14785.5952 E_long = -19468.7489 Press = -909.5326
	+Volume = 10925.5505
	+SHAKE stats (type/ave/delta) on step 379000
	+ 2 1.08988 2.82144e-06
	+ 4 0.944899 0
	+ 5 0.999894 7.67595e-06
	+ 6 109.47 0.00067951
	+---------------- Step 379000 ----- CPU = 1021.7277 (sec) ----------------
	+TotEng = -3395.0167 KinEng = 627.1669 Temp = 289.5433
	+PotEng = -4022.1835 E_bond = 0.5225 E_angle = 2.7655
	+E_dihed = 0.5499 E_impro = 0.0000 E_vdwl = 850.1697
	+E_coul = 14590.3795 E_long = -19466.5707 Press = 1098.4625
	+Volume = 11266.3926
	+SHAKE stats (type/ave/delta) on step 380000
	+ 2 1.09002 2.93379e-06
	+ 4 0.945016 0
	+ 5 1.00002 6.61528e-06
	+ 6 109.47 0.000586396
	+---------------- Step 380000 ----- CPU = 1024.7526 (sec) ----------------
	+TotEng = -3359.1662 KinEng = 642.2444 Temp = 296.5041
	+PotEng = -4001.4105 E_bond = 0.1653 E_angle = 5.7402
	+E_dihed = 0.3007 E_impro = 0.0000 E_vdwl = 724.0612
	+E_coul = 14736.4037 E_long = -19468.0816 Press = -985.8713
	+Volume = 10963.3736
	+SHAKE stats (type/ave/delta) on step 381000
	+ 2 1.08992 3.67613e-07
	+ 4 0.944933 0
	+ 5 0.99993 4.54638e-06
	+ 6 109.47 0.000391485
	+---------------- Step 381000 ----- CPU = 1027.5603 (sec) ----------------
	+TotEng = -3366.4849 KinEng = 681.6867 Temp = 314.7135
	+PotEng = -4048.1717 E_bond = 0.1146 E_angle = 5.0600
	+E_dihed = 0.2369 E_impro = 0.0000 E_vdwl = 815.5695
	+E_coul = 14598.4551 E_long = -19467.6078 Press = 786.2504
	+Volume = 10895.9995
	+SHAKE stats (type/ave/delta) on step 382000
	+ 2 1.08993 1.40971e-06
	+ 4 0.944941 0
	+ 5 0.999938 4.29895e-06
	+ 6 109.47 0.000451043
	+---------------- Step 382000 ----- CPU = 1030.3375 (sec) ----------------
	+TotEng = -3396.7842 KinEng = 662.3224 Temp = 305.7735
	+PotEng = -4059.1066 E_bond = 0.8090 E_angle = 3.1769
	+E_dihed = 0.1702 E_impro = 0.0000 E_vdwl = 836.3264
	+E_coul = 14568.7059 E_long = -19468.2949 Press = 1187.8626
	+Volume = 10748.8605
	+SHAKE stats (type/ave/delta) on step 383000
	+ 2 1.0901 4.08827e-07
	+ 4 0.945086 0
	+ 5 1.00009 4.01155e-06
	+ 6 109.47 0.00046301
	+---------------- Step 383000 ----- CPU = 1033.1165 (sec) ----------------
	+TotEng = -3333.5133 KinEng = 658.4780 Temp = 303.9987
	+PotEng = -3991.9913 E_bond = 0.0081 E_angle = 6.7968
	+E_dihed = 0.4309 E_impro = 0.0000 E_vdwl = 774.8483
	+E_coul = 14692.7298 E_long = -19466.8053 Press = 319.4516
	+Volume = 10744.5985
	+SHAKE stats (type/ave/delta) on step 384000
	+ 2 1.0901 6.10269e-07
	+ 4 0.945082 0
	+ 5 1.00009 7.67429e-06
	+ 6 109.47 0.000582836
	+---------------- Step 384000 ----- CPU = 1035.8121 (sec) ----------------
	+TotEng = -3353.1061 KinEng = 640.3603 Temp = 295.6343
	+PotEng = -3993.4665 E_bond = 1.9021 E_angle = 3.8751
	+E_dihed = 0.1433 E_impro = 0.0000 E_vdwl = 759.1271
	+E_coul = 14709.9223 E_long = -19468.4364 Press = 50.1852
	+Volume = 10851.4714
	+SHAKE stats (type/ave/delta) on step 385000
	+ 2 1.08997 1.84507e-06
	+ 4 0.944973 0
	+ 5 0.999973 6.68223e-06
	+ 6 109.47 0.000608411
	+---------------- Step 385000 ----- CPU = 1038.4750 (sec) ----------------
	+TotEng = -3358.0773 KinEng = 665.6114 Temp = 307.2920
	+PotEng = -4023.6887 E_bond = 0.6816 E_angle = 3.9919
	+E_dihed = 1.8308 E_impro = 0.0000 E_vdwl = 771.2540
	+E_coul = 14665.4233 E_long = -19466.8703 Press = 135.9163
	+Volume = 10689.6085
	+SHAKE stats (type/ave/delta) on step 386000
	+ 2 1.09001 1.80604e-06
	+ 4 0.945009 0
	+ 5 1.00001 1.11772e-05
	+ 6 109.47 0.00072565
	+---------------- Step 386000 ----- CPU = 1041.1789 (sec) ----------------
	+TotEng = -3453.9079 KinEng = 661.1340 Temp = 305.2249
	+PotEng = -4115.0419 E_bond = 0.6110 E_angle = 2.5991
	+E_dihed = 0.3327 E_impro = 0.0000 E_vdwl = 834.1338
	+E_coul = 14516.6086 E_long = -19469.3272 Press = 1009.0988
	+Volume = 10642.1304
	+SHAKE stats (type/ave/delta) on step 387000
	+ 2 1.09002 2.80532e-06
	+ 4 0.945016 0
	+ 5 1.00002 4.21154e-06
	+ 6 109.47 0.000405078
	+---------------- Step 387000 ----- CPU = 1043.9185 (sec) ----------------
	+TotEng = -3338.2507 KinEng = 649.3317 Temp = 299.7761
	+PotEng = -3987.5824 E_bond = 0.0419 E_angle = 3.6314
	+E_dihed = 0.6421 E_impro = 0.0000 E_vdwl = 774.1178
	+E_coul = 14701.3414 E_long = -19467.3569 Press = 580.4443
	+Volume = 10876.5807
	+SHAKE stats (type/ave/delta) on step 388000
	+ 2 1.09005 2.67656e-06
	+ 4 0.945046 0
	+ 5 1.00005 6.99381e-06
	+ 6 109.47 0.000661692
	+---------------- Step 388000 ----- CPU = 1046.6162 (sec) ----------------
	+TotEng = -3323.0227 KinEng = 634.8203 Temp = 293.0767
	+PotEng = -3957.8430 E_bond = 0.2222 E_angle = 2.8775
	+E_dihed = 0.7762 E_impro = 0.0000 E_vdwl = 751.0661
	+E_coul = 14751.5549 E_long = -19464.3398 Press = -470.3075
	+Volume = 11187.0604
	+SHAKE stats (type/ave/delta) on step 389000
	+ 2 1.08997 1.15907e-06
	+ 4 0.944971 0
	+ 5 0.99997 4.78579e-06
	+ 6 109.47 0.000617693
	+---------------- Step 389000 ----- CPU = 1049.2453 (sec) ----------------
	+TotEng = -3367.7086 KinEng = 663.0693 Temp = 306.1184
	+PotEng = -4030.7779 E_bond = 1.8509 E_angle = 1.5693
	+E_dihed = 0.4526 E_impro = 0.0000 E_vdwl = 770.1620
	+E_coul = 14664.9044 E_long = -19469.7171 Press = -383.2699
	+Volume = 11302.8644
	+SHAKE stats (type/ave/delta) on step 390000
	+ 2 1.09001 8.50957e-07
	+ 4 0.945008 0
	+ 5 1.00001 5.26864e-06
	+ 6 109.47 0.000412528
	+---------------- Step 390000 ----- CPU = 1051.9765 (sec) ----------------
	+TotEng = -3344.4021 KinEng = 651.9234 Temp = 300.9726
	+PotEng = -3996.3255 E_bond = 1.1606 E_angle = 3.8259
	+E_dihed = 0.3641 E_impro = 0.0000 E_vdwl = 741.6892
	+E_coul = 14721.8798 E_long = -19465.2451 Press = -368.2255
	+Volume = 10847.3234
	+SHAKE stats (type/ave/delta) on step 391000
	+ 2 1.08996 4.35698e-07
	+ 4 0.944969 0
	+ 5 0.999968 4.32958e-06
	+ 6 109.47 0.000390082
	+---------------- Step 391000 ----- CPU = 1054.7244 (sec) ----------------
	+TotEng = -3340.6247 KinEng = 608.9585 Temp = 281.1371
	+PotEng = -3949.5832 E_bond = 0.0031 E_angle = 3.9582
	+E_dihed = 0.4820 E_impro = 0.0000 E_vdwl = 794.8868
	+E_coul = 14718.7259 E_long = -19467.6392 Press = 850.6120
	+Volume = 11058.8247
	+SHAKE stats (type/ave/delta) on step 392000
	+ 2 1.09007 7.80533e-07
	+ 4 0.945059 0
	+ 5 1.00006 5.99555e-06
	+ 6 109.47 0.000413232
	+---------------- Step 392000 ----- CPU = 1057.5765 (sec) ----------------
	+TotEng = -3304.5772 KinEng = 663.4243 Temp = 306.2823
	+PotEng = -3968.0015 E_bond = 0.0404 E_angle = 5.5147
	+E_dihed = 0.1631 E_impro = 0.0000 E_vdwl = 786.5231
	+E_coul = 14701.7625 E_long = -19462.0054 Press = 725.6875
	+Volume = 10897.1907
	+SHAKE stats (type/ave/delta) on step 393000
	+ 2 1.09009 1.20312e-07
	+ 4 0.94508 0
	+ 5 1.00009 3.84461e-06
	+ 6 109.47 0.000349939
	+---------------- Step 393000 ----- CPU = 1060.4660 (sec) ----------------
	+TotEng = -3374.9141 KinEng = 636.5046 Temp = 293.8543
	+PotEng = -4011.4186 E_bond = 0.0830 E_angle = 7.3141
	+E_dihed = 0.3956 E_impro = 0.0000 E_vdwl = 793.9377
	+E_coul = 14654.1032 E_long = -19467.2524 Press = 271.6532
	+Volume = 10994.0964
	+SHAKE stats (type/ave/delta) on step 394000
	+ 2 1.08998 1.86673e-07
	+ 4 0.944986 0
	+ 5 0.999986 4.50632e-06
	+ 6 109.47 0.00053924
	+---------------- Step 394000 ----- CPU = 1063.1236 (sec) ----------------
	+TotEng = -3360.4873 KinEng = 644.2450 Temp = 297.4278
	+PotEng = -4004.7322 E_bond = 0.5524 E_angle = 3.7583
	+E_dihed = 1.4512 E_impro = 0.0000 E_vdwl = 768.3615
	+E_coul = 14688.7147 E_long = -19467.5704 Press = 204.8606
	+Volume = 10906.5697
	+SHAKE stats (type/ave/delta) on step 395000
	+ 2 1.09007 3.13895e-07
	+ 4 0.945063 0
	+ 5 1.00007 4.66893e-06
	+ 6 109.47 0.000428501
	+---------------- Step 395000 ----- CPU = 1065.8455 (sec) ----------------
	+TotEng = -3358.9170 KinEng = 653.0337 Temp = 301.4853
	+PotEng = -4011.9508 E_bond = 1.1647 E_angle = 2.7395
	+E_dihed = 0.1549 E_impro = 0.0000 E_vdwl = 738.0979
	+E_coul = 14712.8522 E_long = -19466.9600 Press = -1006.5173
	+Volume = 11105.2147
	+SHAKE stats (type/ave/delta) on step 396000
	+ 2 1.08993 6.19104e-07
	+ 4 0.944937 0
	+ 5 0.999935 8.04634e-06
	+ 6 109.47 0.000757567
	+---------------- Step 396000 ----- CPU = 1068.6091 (sec) ----------------
	+TotEng = -3371.0621 KinEng = 611.6417 Temp = 282.3758
	+PotEng = -3982.7038 E_bond = 1.4065 E_angle = 2.0928
	+E_dihed = 0.4131 E_impro = 0.0000 E_vdwl = 785.9027
	+E_coul = 14696.6018 E_long = -19469.1207 Press = 400.4635
	+Volume = 11053.6667
	+SHAKE stats (type/ave/delta) on step 397000
	+ 2 1.09003 2.05471e-07
	+ 4 0.945026 0
	+ 5 1.00003 4.58891e-06
	+ 6 109.47 0.000435376
	+---------------- Step 397000 ----- CPU = 1071.4089 (sec) ----------------
	+TotEng = -3345.2979 KinEng = 646.5622 Temp = 298.4975
	+PotEng = -3991.8601 E_bond = 0.6473 E_angle = 2.0189
	+E_dihed = 0.3368 E_impro = 0.0000 E_vdwl = 792.7090
	+E_coul = 14680.6709 E_long = -19468.2430 Press = 685.8862
	+Volume = 10919.2767
	+SHAKE stats (type/ave/delta) on step 398000
	+ 2 1.09004 2.56491e-06
	+ 4 0.945039 0
	+ 5 1.00004 8.6889e-06
	+ 6 109.47 0.000656668
	+---------------- Step 398000 ----- CPU = 1074.1484 (sec) ----------------
	+TotEng = -3331.8239 KinEng = 663.5304 Temp = 306.3312
	+PotEng = -3995.3543 E_bond = 1.1706 E_angle = 1.8711
	+E_dihed = 1.5871 E_impro = 0.0000 E_vdwl = 752.2502
	+E_coul = 14716.0163 E_long = -19468.2496 Press = -273.1750
	+Volume = 10993.8816
	+SHAKE stats (type/ave/delta) on step 399000
	+ 2 1.08993 1.86936e-06
	+ 4 0.944936 0
	+ 5 0.999933 1.04432e-05
	+ 6 109.47 0.00079552
	+---------------- Step 399000 ----- CPU = 1077.0218 (sec) ----------------
	+TotEng = -3404.7175 KinEng = 664.3190 Temp = 306.6953
	+PotEng = -4069.0364 E_bond = 1.2655 E_angle = 1.8630
	+E_dihed = 0.7375 E_impro = 0.0000 E_vdwl = 782.0782
	+E_coul = 14611.0049 E_long = -19465.9857 Press = -372.8763
	+Volume = 10851.0053
	+SHAKE stats (type/ave/delta) on step 400000
	+ 2 1.08996 4.62497e-07
	+ 4 0.944968 0
	+ 5 0.999966 3.75563e-06
	+ 6 109.47 0.000384511
	+---------------- Step 400000 ----- CPU = 1079.9175 (sec) ----------------
	+TotEng = -3330.5050 KinEng = 672.1142 Temp = 310.2941
	+PotEng = -4002.6192 E_bond = 0.6005 E_angle = 2.5054
	+E_dihed = 0.2595 E_impro = 0.0000 E_vdwl = 705.3278
	+E_coul = 14757.5157 E_long = -19468.8281 Press = -1229.9938
	+Volume = 10939.5752
	+SHAKE stats (type/ave/delta) on step 401000
	+ 2 1.09009 3.65709e-07
	+ 4 0.945078 0
	+ 5 1.00008 6.06357e-06
	+ 6 109.47 0.000562156
	+---------------- Step 401000 ----- CPU = 1082.7424 (sec) ----------------
	+TotEng = -3296.2647 KinEng = 629.3001 Temp = 290.5282
	+PotEng = -3925.5647 E_bond = 0.6016 E_angle = 2.6029
	+E_dihed = 1.4459 E_impro = 0.0000 E_vdwl = 747.1780
	+E_coul = 14790.5297 E_long = -19467.9228 Press = 51.3444
	+Volume = 10983.7146
	+SHAKE stats (type/ave/delta) on step 402000
	+ 2 1.08993 3.2627e-06
	+ 4 0.944939 0
	+ 5 0.999938 1.41447e-05
	+ 6 109.47 0.00127295
	+---------------- Step 402000 ----- CPU = 1085.5867 (sec) ----------------
	+TotEng = -3274.0812 KinEng = 667.8035 Temp = 308.3040
	+PotEng = -3941.8847 E_bond = 0.0361 E_angle = 2.3255
	+E_dihed = 0.1432 E_impro = 0.0000 E_vdwl = 738.5201
	+E_coul = 14782.8140 E_long = -19465.7235 Press = -226.5926
	+Volume = 11072.8050
	+SHAKE stats (type/ave/delta) on step 403000
	+ 2 1.08995 4.80582e-07
	+ 4 0.944956 0
	+ 5 0.999953 3.87848e-06
	+ 6 109.47 0.000398812
	+---------------- Step 403000 ----- CPU = 1088.6283 (sec) ----------------
	+TotEng = -3364.5155 KinEng = 637.0188 Temp = 294.0917
	+PotEng = -4001.5343 E_bond = 0.0798 E_angle = 3.0208
	+E_dihed = 0.3013 E_impro = 0.0000 E_vdwl = 855.8729
	+E_coul = 14606.9609 E_long = -19467.7702 Press = 1840.8511
	+Volume = 10889.9687
	+SHAKE stats (type/ave/delta) on step 404000
	+ 2 1.09005 1.31227e-06
	+ 4 0.945043 3.33067e-16
	+ 5 1.00005 6.04735e-06
	+ 6 109.47 0.000501087
	+---------------- Step 404000 ----- CPU = 1091.4296 (sec) ----------------
	+TotEng = -3418.4582 KinEng = 619.7748 Temp = 286.1307
	+PotEng = -4038.2330 E_bond = 0.0134 E_angle = 2.9824
	+E_dihed = 1.1724 E_impro = 0.0000 E_vdwl = 714.9597
	+E_coul = 14708.9030 E_long = -19466.2639 Press = -1615.9735
	+Volume = 11192.8840
	+SHAKE stats (type/ave/delta) on step 405000
	+ 2 1.09001 2.71511e-06
	+ 4 0.945006 0
	+ 5 1.00001 8.49347e-06
	+ 6 109.47 0.00149071
	+---------------- Step 405000 ----- CPU = 1094.0552 (sec) ----------------
	+TotEng = -3303.6288 KinEng = 651.5407 Temp = 300.7960
	+PotEng = -3955.1695 E_bond = 0.2410 E_angle = 2.3866
	+E_dihed = 0.1089 E_impro = 0.0000 E_vdwl = 749.2179
	+E_coul = 14763.2874 E_long = -19470.4114 Press = -400.7945
	+Volume = 11198.5869
	+SHAKE stats (type/ave/delta) on step 406000
	+ 2 1.09005 8.64992e-08
	+ 4 0.945039 0
	+ 5 1.00004 4.60018e-06
	+ 6 109.47 0.000374196
	+---------------- Step 406000 ----- CPU = 1096.7230 (sec) ----------------
	+TotEng = -3353.0392 KinEng = 650.0547 Temp = 300.1099
	+PotEng = -4003.0939 E_bond = 0.2557 E_angle = 3.4043
	+E_dihed = 0.4497 E_impro = 0.0000 E_vdwl = 724.3362
	+E_coul = 14735.9380 E_long = -19467.4777 Press = -553.4780
	+Volume = 10807.2960
	+SHAKE stats (type/ave/delta) on step 407000
	+ 2 1.09003 4.03683e-07
	+ 4 0.945029 0
	+ 5 1.00003 5.65845e-06
	+ 6 109.47 0.000549996
	+---------------- Step 407000 ----- CPU = 1099.4476 (sec) ----------------
	+TotEng = -3349.2205 KinEng = 644.9797 Temp = 297.7670
	+PotEng = -3994.2002 E_bond = 0.0319 E_angle = 2.4888
	+E_dihed = 1.3903 E_impro = 0.0000 E_vdwl = 801.3109
	+E_coul = 14667.6784 E_long = -19467.1006 Press = 613.9124
	+Volume = 11041.8608
	+SHAKE stats (type/ave/delta) on step 408000
	+ 2 1.09002 1.75145e-06
	+ 4 0.945016 0
	+ 5 1.00002 5.63928e-06
	+ 6 109.47 0.000565805
	+---------------- Step 408000 ----- CPU = 1102.1015 (sec) ----------------
	+TotEng = -3316.7394 KinEng = 657.3775 Temp = 303.4907
	+PotEng = -3974.1169 E_bond = 0.4136 E_angle = 4.4176
	+E_dihed = 0.0598 E_impro = 0.0000 E_vdwl = 741.6063
	+E_coul = 14747.4960 E_long = -19468.1103 Press = -185.8585
	+Volume = 10836.5111
	+SHAKE stats (type/ave/delta) on step 409000
	+ 2 1.09001 3.29102e-07
	+ 4 0.945011 0
	+ 5 1.00001 4.29883e-06
	+ 6 109.47 0.000463452
	+---------------- Step 409000 ----- CPU = 1104.7455 (sec) ----------------
	+TotEng = -3328.2954 KinEng = 675.9424 Temp = 312.0615
	+PotEng = -4004.2378 E_bond = 0.1825 E_angle = 1.8551
	+E_dihed = 1.0115 E_impro = 0.0000 E_vdwl = 823.1354
	+E_coul = 14637.1820 E_long = -19467.6043 Press = 1053.4138
	+Volume = 11157.7508
	+SHAKE stats (type/ave/delta) on step 410000
	+ 2 1.09008 4.61171e-07
	+ 4 0.945067 0
	+ 5 1.00007 4.25911e-06
	+ 6 109.47 0.000376824
	+---------------- Step 410000 ----- CPU = 1107.3411 (sec) ----------------
	+TotEng = -3350.7400 KinEng = 648.6339 Temp = 299.4540
	+PotEng = -3999.3740 E_bond = 0.1569 E_angle = 2.3470
	+E_dihed = 0.0454 E_impro = 0.0000 E_vdwl = 759.6253
	+E_coul = 14699.0178 E_long = -19460.5663 Press = -290.5335
	+Volume = 10954.3062
	+SHAKE stats (type/ave/delta) on step 411000
	+ 2 1.09008 6.42357e-07
	+ 4 0.945067 0
	+ 5 1.00007 9.22809e-06
	+ 6 109.47 0.000630561
	+---------------- Step 411000 ----- CPU = 1109.9462 (sec) ----------------
	+TotEng = -3338.5990 KinEng = 666.3844 Temp = 307.6488
	+PotEng = -4004.9834 E_bond = 0.3372 E_angle = 3.6283
	+E_dihed = 0.3258 E_impro = 0.0000 E_vdwl = 810.5416
	+E_coul = 14645.9086 E_long = -19465.7249 Press = 489.5764
	+Volume = 11144.6114
	+SHAKE stats (type/ave/delta) on step 412000
	+ 2 1.09008 1.94546e-06
	+ 4 0.945074 7.77156e-16
	+ 5 1.00008 7.9485e-06
	+ 6 109.47 0.000833642
	+---------------- Step 412000 ----- CPU = 1112.5467 (sec) ----------------
	+TotEng = -3386.5192 KinEng = 655.5448 Temp = 302.6445
	+PotEng = -4042.0640 E_bond = 0.1291 E_angle = 2.1516
	+E_dihed = 0.8867 E_impro = 0.0000 E_vdwl = 829.7003
	+E_coul = 14591.7661 E_long = -19466.6978 Press = 1006.7008
	+Volume = 10954.8027
	+SHAKE stats (type/ave/delta) on step 413000
	+ 2 1.08999 1.44801e-07
	+ 4 0.944988 0
	+ 5 0.999988 3.85156e-06
	+ 6 109.47 0.000356166
	+---------------- Step 413000 ----- CPU = 1115.1670 (sec) ----------------
	+TotEng = -3314.8019 KinEng = 639.0727 Temp = 295.0399
	+PotEng = -3953.8746 E_bond = 0.7427 E_angle = 5.4049
	+E_dihed = 1.1125 E_impro = 0.0000 E_vdwl = 746.7819
	+E_coul = 14758.1290 E_long = -19466.0456 Press = 168.6228
	+Volume = 10779.3310
	+SHAKE stats (type/ave/delta) on step 414000
	+ 2 1.08997 4.17424e-08
	+ 4 0.944977 0
	+ 5 0.999976 3.69924e-06
	+ 6 109.47 0.000380041
	+---------------- Step 414000 ----- CPU = 1118.0548 (sec) ----------------
	+TotEng = -3329.3244 KinEng = 654.5145 Temp = 302.1689
	+PotEng = -3983.8388 E_bond = 1.0814 E_angle = 3.2358
	+E_dihed = 0.1673 E_impro = 0.0000 E_vdwl = 753.9130
	+E_coul = 14725.4478 E_long = -19467.6843 Press = -3.3285
	+Volume = 10965.1171
	+SHAKE stats (type/ave/delta) on step 415000
	+ 2 1.08999 3.69487e-06
	+ 4 0.944995 0
	+ 5 0.999994 1.01629e-05
	+ 6 109.47 0.000728664
	+---------------- Step 415000 ----- CPU = 1120.9624 (sec) ----------------
	+TotEng = -3314.0398 KinEng = 651.3369 Temp = 300.7019
	+PotEng = -3965.3767 E_bond = 0.6642 E_angle = 4.6339
	+E_dihed = 0.1856 E_impro = 0.0000 E_vdwl = 773.7589
	+E_coul = 14721.0009 E_long = -19465.6202 Press = 158.3642
	+Volume = 11122.7161
	+SHAKE stats (type/ave/delta) on step 416000
	+ 2 1.09011 1.579e-07
	+ 4 0.945093 0
	+ 5 1.0001 3.97706e-06
	+ 6 109.47 0.000361759
	+---------------- Step 416000 ----- CPU = 1123.7754 (sec) ----------------
	+TotEng = -3341.9031 KinEng = 666.7358 Temp = 307.8111
	+PotEng = -4008.6390 E_bond = 0.7251 E_angle = 2.0620
	+E_dihed = 1.0052 E_impro = 0.0000 E_vdwl = 793.7229
	+E_coul = 14656.8850 E_long = -19463.0393 Press = 649.8119
	+Volume = 10863.3521
	+SHAKE stats (type/ave/delta) on step 417000
	+ 2 1.08992 8.43386e-07
	+ 4 0.944931 0
	+ 5 0.999928 6.1739e-06
	+ 6 109.47 0.00050335
	+---------------- Step 417000 ----- CPU = 1126.6018 (sec) ----------------
	+TotEng = -3332.7021 KinEng = 643.8301 Temp = 297.2362
	+PotEng = -3976.5322 E_bond = 0.1569 E_angle = 4.5009
	+E_dihed = 0.1283 E_impro = 0.0000 E_vdwl = 743.2484
	+E_coul = 14743.9695 E_long = -19468.5362 Press = -17.0576
	+Volume = 10761.2019
	+SHAKE stats (type/ave/delta) on step 418000
	+ 2 1.09015 1.23953e-06
	+ 4 0.945131 0
	+ 5 1.00014 7.20429e-06
	+ 6 109.47 0.000613162
	+---------------- Step 418000 ----- CPU = 1129.4901 (sec) ----------------
	+TotEng = -3403.3609 KinEng = 648.6419 Temp = 299.4577
	+PotEng = -4052.0028 E_bond = 0.5200 E_angle = 3.2037
	+E_dihed = 0.1039 E_impro = 0.0000 E_vdwl = 801.7412
	+E_coul = 14611.8903 E_long = -19469.4619 Press = 209.8749
	+Volume = 10999.9469
	+SHAKE stats (type/ave/delta) on step 419000
	+ 2 1.09008 1.07044e-06
	+ 4 0.94507 0
	+ 5 1.00007 7.68457e-06
	+ 6 109.47 0.000871315
	+---------------- Step 419000 ----- CPU = 1132.3686 (sec) ----------------
	+TotEng = -3315.7679 KinEng = 660.5836 Temp = 304.9708
	+PotEng = -3976.3515 E_bond = 0.7827 E_angle = 2.1148
	+E_dihed = 1.3124 E_impro = 0.0000 E_vdwl = 718.6323
	+E_coul = 14768.6904 E_long = -19467.8841 Press = -913.3280
	+Volume = 11119.1610
	+SHAKE stats (type/ave/delta) on step 420000
	+ 2 1.09 2.5839e-06
	+ 4 0.944999 0
	+ 5 1 8.64956e-06
	+ 6 109.47 0.000799514
	+---------------- Step 420000 ----- CPU = 1135.2346 (sec) ----------------
	+TotEng = -3391.3425 KinEng = 638.6592 Temp = 294.8490
	+PotEng = -4030.0017 E_bond = 0.0657 E_angle = 4.7094
	+E_dihed = 0.2368 E_impro = 0.0000 E_vdwl = 752.0139
	+E_coul = 14678.3174 E_long = -19465.3449 Press = -261.8039
	+Volume = 10912.9038
	+SHAKE stats (type/ave/delta) on step 421000
	+ 2 1.09003 2.11799e-06
	+ 4 0.945022 0
	+ 5 1.00002 8.30311e-06
	+ 6 109.47 0.000707228
	+---------------- Step 421000 ----- CPU = 1138.1573 (sec) ----------------
	+TotEng = -3314.0822 KinEng = 657.0660 Temp = 303.3468
	+PotEng = -3971.1482 E_bond = 0.0206 E_angle = 2.7622
	+E_dihed = 0.1096 E_impro = 0.0000 E_vdwl = 769.6054
	+E_coul = 14723.7551 E_long = -19467.4011 Press = 388.5466
	+Volume = 10827.0551
	+SHAKE stats (type/ave/delta) on step 422000
	+ 2 1.08994 9.08788e-07
	+ 4 0.944946 0
	+ 5 0.999944 6.07638e-06
	+ 6 109.47 0.000603916
	+---------------- Step 422000 ----- CPU = 1140.9669 (sec) ----------------
	+TotEng = -3307.4582 KinEng = 650.6940 Temp = 300.4051
	+PotEng = -3958.1522 E_bond = 0.4039 E_angle = 2.9363
	+E_dihed = 0.8416 E_impro = 0.0000 E_vdwl = 777.0922
	+E_coul = 14723.7141 E_long = -19463.1404 Press = 309.4273
	+Volume = 11240.9271
	+SHAKE stats (type/ave/delta) on step 423000
	+ 2 1.09006 3.85531e-07
	+ 4 0.945056 0
	+ 5 1.00006 7.08519e-06
	+ 6 109.47 0.00061013
	+---------------- Step 423000 ----- CPU = 1143.7841 (sec) ----------------
	+TotEng = -3380.3023 KinEng = 636.0920 Temp = 293.6638
	+PotEng = -4016.3943 E_bond = 1.3046 E_angle = 1.8665
	+E_dihed = 0.8397 E_impro = 0.0000 E_vdwl = 800.6107
	+E_coul = 14644.1222 E_long = -19465.1381 Press = 810.3793
	+Volume = 10951.1166
	+SHAKE stats (type/ave/delta) on step 424000
	+ 2 1.08995 1.13837e-06
	+ 4 0.944956 0
	+ 5 0.999954 6.32373e-06
	+ 6 109.47 0.000499148
	+---------------- Step 424000 ----- CPU = 1146.7430 (sec) ----------------
	+TotEng = -3341.6561 KinEng = 655.0988 Temp = 302.4386
	+PotEng = -3996.7548 E_bond = 0.1821 E_angle = 2.8917
	+E_dihed = 0.8285 E_impro = 0.0000 E_vdwl = 792.6268
	+E_coul = 14675.8514 E_long = -19469.1353 Press = 485.0505
	+Volume = 10924.0108
	+SHAKE stats (type/ave/delta) on step 425000
	+ 2 1.09001 2.15442e-07
	+ 4 0.945005 0
	+ 5 1.00001 4.97561e-06
	+ 6 109.47 0.000416984
	+---------------- Step 425000 ----- CPU = 1149.5945 (sec) ----------------
	+TotEng = -3396.9108 KinEng = 649.6842 Temp = 299.9389
	+PotEng = -4046.5950 E_bond = 0.2652 E_angle = 3.6777
	+E_dihed = 1.3824 E_impro = 0.0000 E_vdwl = 827.4301
	+E_coul = 14587.5754 E_long = -19466.9258 Press = 1037.6102
	+Volume = 10833.5339
	+SHAKE stats (type/ave/delta) on step 426000
	+ 2 1.09002 1.12093e-07
	+ 4 0.94502 0
	+ 5 1.00002 3.82271e-06
	+ 6 109.47 0.000356432
	+---------------- Step 426000 ----- CPU = 1152.2111 (sec) ----------------
	+TotEng = -3367.6051 KinEng = 648.6733 Temp = 299.4722
	+PotEng = -4016.2784 E_bond = 0.1614 E_angle = 2.7677
	+E_dihed = 0.5350 E_impro = 0.0000 E_vdwl = 777.3123
	+E_coul = 14669.5935 E_long = -19466.6484 Press = -151.5499
	+Volume = 11093.0204
	+SHAKE stats (type/ave/delta) on step 427000
	+ 2 1.09005 8.18981e-08
	+ 4 0.94504 0
	+ 5 1.00004 4.21547e-06
	+ 6 109.47 0.000382573
	+---------------- Step 427000 ----- CPU = 1154.8863 (sec) ----------------
	+TotEng = -3310.2855 KinEng = 686.0633 Temp = 316.7340
	+PotEng = -3996.3488 E_bond = 1.1569 E_angle = 2.9977
	+E_dihed = 0.5794 E_impro = 0.0000 E_vdwl = 730.8883
	+E_coul = 14734.4545 E_long = -19466.4256 Press = -745.1493
	+Volume = 11035.7610
	+SHAKE stats (type/ave/delta) on step 428000
	+ 2 1.08998 3.85911e-06
	+ 4 0.944987 0
	+ 5 0.999986 7.36772e-06
	+ 6 109.47 0.000766733
	+---------------- Step 428000 ----- CPU = 1157.5173 (sec) ----------------
	+TotEng = -3312.3528 KinEng = 667.2694 Temp = 308.0574
	+PotEng = -3979.6222 E_bond = 0.1477 E_angle = 1.4403
	+E_dihed = 0.7794 E_impro = 0.0000 E_vdwl = 758.8933
	+E_coul = 14724.7002 E_long = -19465.5832 Press = 20.6517
	+Volume = 10991.1008
	+SHAKE stats (type/ave/delta) on step 429000
	+ 2 1.09006 1.09622e-06
	+ 4 0.945056 5.55112e-16
	+ 5 1.00006 5.73172e-06
	+ 6 109.47 0.000650669
	+---------------- Step 429000 ----- CPU = 1160.1371 (sec) ----------------
	+TotEng = -3398.1920 KinEng = 655.7454 Temp = 302.7371
	+PotEng = -4053.9373 E_bond = 0.1533 E_angle = 2.3783
	+E_dihed = 0.2422 E_impro = 0.0000 E_vdwl = 778.2662
	+E_coul = 14632.6663 E_long = -19467.6436 Press = -180.0069
	+Volume = 10882.2268
	+SHAKE stats (type/ave/delta) on step 430000
	+ 2 1.08992 4.18988e-07
	+ 4 0.944933 0
	+ 5 0.999931 5.14724e-06
	+ 6 109.47 0.000428544
	+---------------- Step 430000 ----- CPU = 1162.7794 (sec) ----------------
	+TotEng = -3377.0390 KinEng = 640.2883 Temp = 295.6011
	+PotEng = -4017.3273 E_bond = 0.5547 E_angle = 1.8380
	+E_dihed = 0.2782 E_impro = 0.0000 E_vdwl = 742.1870
	+E_coul = 14706.2524 E_long = -19468.4376 Press = -1006.2710
	+Volume = 11177.5186
	+SHAKE stats (type/ave/delta) on step 431000
	+ 2 1.08991 7.88793e-07
	+ 4 0.944921 0
	+ 5 0.999917 3.69503e-06
	+ 6 109.47 0.000382438
	+---------------- Step 431000 ----- CPU = 1165.4242 (sec) ----------------
	+TotEng = -3360.2363 KinEng = 651.0535 Temp = 300.5710
	+PotEng = -4011.2898 E_bond = 0.0524 E_angle = 4.6391
	+E_dihed = 0.3979 E_impro = 0.0000 E_vdwl = 734.5556
	+E_coul = 14717.6817 E_long = -19468.6164 Press = -487.8752
	+Volume = 10776.7491
	+SHAKE stats (type/ave/delta) on step 432000
	+ 2 1.09 5.99793e-07
	+ 4 0.944999 1.44329e-15
	+ 5 0.999999 5.9579e-06
	+ 6 109.47 0.00045814
	+---------------- Step 432000 ----- CPU = 1168.0215 (sec) ----------------
	+TotEng = -3356.7514 KinEng = 659.0129 Temp = 304.2456
	+PotEng = -4015.7643 E_bond = 0.2769 E_angle = 4.4145
	+E_dihed = 0.9473 E_impro = 0.0000 E_vdwl = 740.0009
	+E_coul = 14706.1084 E_long = -19467.5122 Press = -401.4557
	+Volume = 10820.7360
	+SHAKE stats (type/ave/delta) on step 433000
	+ 2 1.09005 2.57043e-07
	+ 4 0.945043 0
	+ 5 1.00005 4.19752e-06
	+ 6 109.47 0.000436636
	+---------------- Step 433000 ----- CPU = 1170.6308 (sec) ----------------
	+TotEng = -3374.3361 KinEng = 669.1234 Temp = 308.9134
	+PotEng = -4043.4595 E_bond = 1.3763 E_angle = 4.7963
	+E_dihed = 1.1594 E_impro = 0.0000 E_vdwl = 784.1410
	+E_coul = 14634.0828 E_long = -19469.0153 Press = 94.3268
	+Volume = 10793.9365
	+SHAKE stats (type/ave/delta) on step 434000
	+ 2 1.09001 2.36582e-06
	+ 4 0.945008 0
	+ 5 1.00001 6.66783e-06
	+ 6 109.47 0.000593592
	+---------------- Step 434000 ----- CPU = 1173.2302 (sec) ----------------
	+TotEng = -3372.0547 KinEng = 634.3231 Temp = 292.8471
	+PotEng = -4006.3778 E_bond = 0.8974 E_angle = 4.9557
	+E_dihed = 0.0618 E_impro = 0.0000 E_vdwl = 770.6288
	+E_coul = 14684.5235 E_long = -19467.4450 Press = -12.6286
	+Volume = 10670.7440
	+SHAKE stats (type/ave/delta) on step 435000
	+ 2 1.09011 7.3566e-07
	+ 4 0.945091 0
	+ 5 1.0001 9.34062e-06
	+ 6 109.47 0.000865106
	+---------------- Step 435000 ----- CPU = 1175.8924 (sec) ----------------
	+TotEng = -3409.6422 KinEng = 652.7023 Temp = 301.3323
	+PotEng = -4062.3445 E_bond = 0.5660 E_angle = 5.4738
	+E_dihed = 0.1030 E_impro = 0.0000 E_vdwl = 784.9160
	+E_coul = 14610.7149 E_long = -19464.1180 Press = 113.0003
	+Volume = 10677.8638
	+SHAKE stats (type/ave/delta) on step 436000
	+ 2 1.08993 2.48648e-06
	+ 4 0.944936 0
	+ 5 0.999934 5.95521e-06
	+ 6 109.47 0.00055313
	+---------------- Step 436000 ----- CPU = 1178.6552 (sec) ----------------
	+TotEng = -3372.8786 KinEng = 641.8354 Temp = 296.3153
	+PotEng = -4014.7141 E_bond = 2.0492 E_angle = 3.4245
	+E_dihed = 0.5097 E_impro = 0.0000 E_vdwl = 750.4101
	+E_coul = 14695.5619 E_long = -19466.6695 Press = -470.9076
	+Volume = 11022.8067
	+SHAKE stats (type/ave/delta) on step 437000
	+ 2 1.09002 2.99729e-06
	+ 4 0.945015 0
	+ 5 1.00002 5.20105e-06
	+ 6 109.47 0.000510732
	+---------------- Step 437000 ----- CPU = 1181.2157 (sec) ----------------
	+TotEng = -3354.8412 KinEng = 693.3641 Temp = 320.1045
	+PotEng = -4048.2054 E_bond = 1.6495 E_angle = 4.8827
	+E_dihed = 1.8663 E_impro = 0.0000 E_vdwl = 843.2874
	+E_coul = 14568.9322 E_long = -19468.8234 Press = 1019.1185
	+Volume = 11035.6379
	+SHAKE stats (type/ave/delta) on step 438000
	+ 2 1.08991 2.66563e-06
	+ 4 0.944922 0
	+ 5 0.999919 7.15845e-06
	+ 6 109.47 0.000668446
	+---------------- Step 438000 ----- CPU = 1183.7550 (sec) ----------------
	+TotEng = -3373.3152 KinEng = 635.7357 Temp = 293.4993
	+PotEng = -4009.0510 E_bond = 1.5388 E_angle = 3.0041
	+E_dihed = 0.0957 E_impro = 0.0000 E_vdwl = 721.1686
	+E_coul = 14733.8436 E_long = -19468.7018 Press = -981.0972
	+Volume = 11029.7856
	+SHAKE stats (type/ave/delta) on step 439000
	+ 2 1.08985 2.52233e-06
	+ 4 0.944872 0
	+ 5 0.999862 6.78158e-06
	+ 6 109.47 0.000789159
	+---------------- Step 439000 ----- CPU = 1186.3425 (sec) ----------------
	+TotEng = -3345.4673 KinEng = 661.5874 Temp = 305.4342
	+PotEng = -4007.0547 E_bond = 1.8064 E_angle = 4.1545
	+E_dihed = 0.2321 E_impro = 0.0000 E_vdwl = 786.9248
	+E_coul = 14669.5788 E_long = -19469.7511 Press = 805.4880
	+Volume = 10711.9585
	+SHAKE stats (type/ave/delta) on step 440000
	+ 2 1.08999 4.544e-06
	+ 4 0.944993 0
	+ 5 0.999993 1.47642e-05
	+ 6 109.47 0.0010107
	+---------------- Step 440000 ----- CPU = 1188.9125 (sec) ----------------
	+TotEng = -3310.5886 KinEng = 663.9857 Temp = 306.5414
	+PotEng = -3974.5743 E_bond = 1.8042 E_angle = 4.6140
	+E_dihed = 0.5635 E_impro = 0.0000 E_vdwl = 733.8489
	+E_coul = 14753.0864 E_long = -19468.4914 Press = -532.8759
	+Volume = 11067.5186
	+SHAKE stats (type/ave/delta) on step 441000
	+ 2 1.09006 2.26761e-06
	+ 4 0.945058 0
	+ 5 1.00006 8.91272e-06
	+ 6 109.47 0.00115465
	+---------------- Step 441000 ----- CPU = 1191.5047 (sec) ----------------
	+TotEng = -3384.4051 KinEng = 635.3953 Temp = 293.3421
	+PotEng = -4019.8004 E_bond = 1.4262 E_angle = 5.6960
	+E_dihed = 0.2955 E_impro = 0.0000 E_vdwl = 799.5853
	+E_coul = 14640.6399 E_long = -19467.4433 Press = 636.6490
	+Volume = 10832.6727
	+SHAKE stats (type/ave/delta) on step 442000
	+ 2 1.0899 9.11588e-07
	+ 4 0.944909 0
	+ 5 0.999904 3.63223e-06
	+ 6 109.47 0.000396427
	+---------------- Step 442000 ----- CPU = 1194.0711 (sec) ----------------
	+TotEng = -3323.9623 KinEng = 664.9273 Temp = 306.9762
	+PotEng = -3988.8896 E_bond = 1.6703 E_angle = 5.1864
	+E_dihed = 1.8878 E_impro = 0.0000 E_vdwl = 760.5443
	+E_coul = 14712.0623 E_long = -19470.2406 Press = -312.5707
	+Volume = 11177.9659
	+SHAKE stats (type/ave/delta) on step 443000
	+ 2 1.0899 3.01349e-07
	+ 4 0.94491 0
	+ 5 0.999906 4.75449e-06
	+ 6 109.47 0.000370019
	+---------------- Step 443000 ----- CPU = 1196.6901 (sec) ----------------
	+TotEng = -3439.5887 KinEng = 612.0818 Temp = 282.5790
	+PotEng = -4051.6705 E_bond = 1.4399 E_angle = 5.8163
	+E_dihed = 0.5051 E_impro = 0.0000 E_vdwl = 751.7592
	+E_coul = 14656.1699 E_long = -19467.3609 Press = -595.6263
	+Volume = 10861.9590
	+SHAKE stats (type/ave/delta) on step 444000
	+ 2 1.08994 1.23639e-06
	+ 4 0.944948 0
	+ 5 0.999946 4.8313e-06
	+ 6 109.47 0.0005523
	+---------------- Step 444000 ----- CPU = 1199.2751 (sec) ----------------
	+TotEng = -3330.3978 KinEng = 638.8552 Temp = 294.9395
	+PotEng = -3969.2530 E_bond = 3.9552 E_angle = 3.0935
	+E_dihed = 0.6125 E_impro = 0.0000 E_vdwl = 724.4889
	+E_coul = 14766.0047 E_long = -19467.4078 Press = -576.2201
	+Volume = 10717.0335
	+SHAKE stats (type/ave/delta) on step 445000
	+ 2 1.08996 3.02262e-06
	+ 4 0.944963 0
	+ 5 0.999961 8.7832e-06
	+ 6 109.47 0.000726096
	+---------------- Step 445000 ----- CPU = 1201.9147 (sec) ----------------
	+TotEng = -3315.2391 KinEng = 652.2345 Temp = 301.1163
	+PotEng = -3967.4736 E_bond = 0.9438 E_angle = 3.8878
	+E_dihed = 0.0703 E_impro = 0.0000 E_vdwl = 719.6493
	+E_coul = 14778.5866 E_long = -19470.6113 Press = -870.1699
	+Volume = 11061.3843
	+SHAKE stats (type/ave/delta) on step 446000
	+ 2 1.09008 2.99724e-06
	+ 4 0.945073 0
	+ 5 1.00008 1.22925e-05
	+ 6 109.47 0.000895912
	+---------------- Step 446000 ----- CPU = 1204.4231 (sec) ----------------
	+TotEng = -3408.9747 KinEng = 634.6900 Temp = 293.0165
	+PotEng = -4043.6647 E_bond = 1.7994 E_angle = 2.6226
	+E_dihed = 0.2130 E_impro = 0.0000 E_vdwl = 766.4188
	+E_coul = 14654.1358 E_long = -19468.8544 Press = -288.3443
	+Volume = 11164.5667
	+SHAKE stats (type/ave/delta) on step 447000
	+ 2 1.09006 1.19703e-06
	+ 4 0.945054 0
	+ 5 1.00006 6.68032e-06
	+ 6 109.47 0.000698104
	+---------------- Step 447000 ----- CPU = 1206.9320 (sec) ----------------
	+TotEng = -3420.4664 KinEng = 609.5668 Temp = 281.4179
	+PotEng = -4030.0333 E_bond = 1.6178 E_angle = 3.3250
	+E_dihed = 0.1643 E_impro = 0.0000 E_vdwl = 793.0920
	+E_coul = 14638.6161 E_long = -19466.8484 Press = -204.7980
	+Volume = 11201.4858
	+SHAKE stats (type/ave/delta) on step 448000
	+ 2 1.08996 8.99613e-07
	+ 4 0.944962 0
	+ 5 0.99996 5.82134e-06
	+ 6 109.47 0.000431786
	+---------------- Step 448000 ----- CPU = 1209.4803 (sec) ----------------
	+TotEng = -3338.8331 KinEng = 671.0701 Temp = 309.8121
	+PotEng = -4009.9031 E_bond = 0.1359 E_angle = 2.4039
	+E_dihed = 1.2107 E_impro = 0.0000 E_vdwl = 780.0115
	+E_coul = 14673.6392 E_long = -19467.3043 Press = 356.1278
	+Volume = 10908.0739
	+SHAKE stats (type/ave/delta) on step 449000
	+ 2 1.08986 2.13761e-07
	+ 4 0.944881 2.66454e-15
	+ 5 0.999875 5.67006e-06
	+ 6 109.47 0.000395408
	+---------------- Step 449000 ----- CPU = 1212.0095 (sec) ----------------
	+TotEng = -3421.9590 KinEng = 615.7887 Temp = 284.2904
	+PotEng = -4037.7477 E_bond = 0.8332 E_angle = 3.5458
	+E_dihed = 0.3097 E_impro = 0.0000 E_vdwl = 766.2296
	+E_coul = 14659.6954 E_long = -19468.3616 Press = -397.5488
	+Volume = 10802.0569
	+SHAKE stats (type/ave/delta) on step 450000
	+ 2 1.08992 7.29499e-07
	+ 4 0.944932 0
	+ 5 0.999928 5.04619e-06
	+ 6 109.47 0.000428145
	+---------------- Step 450000 ----- CPU = 1214.8477 (sec) ----------------
	+TotEng = -3345.1680 KinEng = 655.6015 Temp = 302.6707
	+PotEng = -4000.7694 E_bond = 0.6693 E_angle = 3.9286
	+E_dihed = 0.2035 E_impro = 0.0000 E_vdwl = 805.7874
	+E_coul = 14657.2399 E_long = -19468.5982 Press = 1520.2477
	+Volume = 10543.6148
	+SHAKE stats (type/ave/delta) on step 451000
	+ 2 1.08998 1.23885e-07
	+ 4 0.944983 0
	+ 5 0.999982 3.9996e-06
	+ 6 109.47 0.000346938
	+---------------- Step 451000 ----- CPU = 1217.5173 (sec) ----------------
	+TotEng = -3347.1018 KinEng = 621.3187 Temp = 286.8434
	+PotEng = -3968.4205 E_bond = 0.4903 E_angle = 3.9434
	+E_dihed = 0.5783 E_impro = 0.0000 E_vdwl = 741.9620
	+E_coul = 14748.1301 E_long = -19463.5246 Press = -751.6611
	+Volume = 11178.3681
	+SHAKE stats (type/ave/delta) on step 452000
	+ 2 1.09005 2.93597e-06
	+ 4 0.945045 6.66134e-16
	+ 5 1.00005 6.27392e-06
	+ 6 109.47 0.000798205
	+---------------- Step 452000 ----- CPU = 1220.1499 (sec) ----------------
	+TotEng = -3293.8863 KinEng = 655.0957 Temp = 302.4372
	+PotEng = -3948.9820 E_bond = 1.4989 E_angle = 3.4881
	+E_dihed = 1.4455 E_impro = 0.0000 E_vdwl = 786.9720
	+E_coul = 14720.6065 E_long = -19462.9929 Press = 558.9432
	+Volume = 11079.7720
	+SHAKE stats (type/ave/delta) on step 453000
	+ 2 1.08999 9.1779e-07
	+ 4 0.944991 1.11022e-15
	+ 5 0.999992 6.18295e-06
	+ 6 109.47 0.000444998
	+---------------- Step 453000 ----- CPU = 1222.7825 (sec) ----------------
	+TotEng = -3360.6769 KinEng = 658.3429 Temp = 303.9363
	+PotEng = -4019.0198 E_bond = 0.1573 E_angle = 7.1020
	+E_dihed = 0.4396 E_impro = 0.0000 E_vdwl = 799.5422
	+E_coul = 14642.8631 E_long = -19469.1240 Press = 586.6360
	+Volume = 10831.7772
	+SHAKE stats (type/ave/delta) on step 454000
	+ 2 1.09001 3.7514e-06
	+ 4 0.945011 0
	+ 5 1.00001 4.4186e-06
	+ 6 109.47 0.000516405
	+---------------- Step 454000 ----- CPU = 1225.4476 (sec) ----------------
	+TotEng = -3370.6874 KinEng = 647.5605 Temp = 298.9584
	+PotEng = -4018.2479 E_bond = 0.8583 E_angle = 2.6025
	+E_dihed = 0.4948 E_impro = 0.0000 E_vdwl = 765.4836
	+E_coul = 14679.8602 E_long = -19467.5473 Press = -124.7778
	+Volume = 10825.4362
	+SHAKE stats (type/ave/delta) on step 455000
	+ 2 1.09 2.06709e-06
	+ 4 0.945 1.55431e-15
	+ 5 1 6.99437e-06
	+ 6 109.47 0.000767804
	+---------------- Step 455000 ----- CPU = 1228.1374 (sec) ----------------
	+TotEng = -3340.2564 KinEng = 638.8229 Temp = 294.9246
	+PotEng = -3979.0794 E_bond = 0.5014 E_angle = 5.7367
	+E_dihed = 0.5053 E_impro = 0.0000 E_vdwl = 767.3838
	+E_coul = 14713.4359 E_long = -19466.6424 Press = 70.3053
	+Volume = 11080.0234
	+SHAKE stats (type/ave/delta) on step 456000
	+ 2 1.08995 1.59482e-06
	+ 4 0.944958 0
	+ 5 0.999956 7.22158e-06
	+ 6 109.47 0.000639708
	+---------------- Step 456000 ----- CPU = 1230.7838 (sec) ----------------
	+TotEng = -3322.2912 KinEng = 656.8700 Temp = 303.2563
	+PotEng = -3979.1612 E_bond = 0.0809 E_angle = 6.2984
	+E_dihed = 1.0438 E_impro = 0.0000 E_vdwl = 731.0592
	+E_coul = 14748.1198 E_long = -19465.7633 Press = -912.8845
	+Volume = 11194.8110
	+SHAKE stats (type/ave/delta) on step 457000
	+ 2 1.08991 3.27979e-07
	+ 4 0.944923 0
	+ 5 0.999919 4.355e-06
	+ 6 109.47 0.000406848
	+---------------- Step 457000 ----- CPU = 1233.4526 (sec) ----------------
	+TotEng = -3334.0917 KinEng = 644.9017 Temp = 297.7309
	+PotEng = -3978.9934 E_bond = 0.5806 E_angle = 6.8471
	+E_dihed = 1.0941 E_impro = 0.0000 E_vdwl = 743.4524
	+E_coul = 14737.0807 E_long = -19468.0484 Press = -628.8360
	+Volume = 11162.6563
	+SHAKE stats (type/ave/delta) on step 458000
	+ 2 1.09001 1.54861e-06
	+ 4 0.94501 0
	+ 5 1.00001 3.83402e-06
	+ 6 109.47 0.000378019
	+---------------- Step 458000 ----- CPU = 1236.0681 (sec) ----------------
	+TotEng = -3375.0137 KinEng = 640.3970 Temp = 295.6513
	+PotEng = -4015.4107 E_bond = 0.2652 E_angle = 5.6324
	+E_dihed = 0.4994 E_impro = 0.0000 E_vdwl = 831.4706
	+E_coul = 14613.8644 E_long = -19467.1426 Press = 993.2600
	+Volume = 11028.8514
	+SHAKE stats (type/ave/delta) on step 459000
	+ 2 1.09001 3.84457e-07
	+ 4 0.945013 0
	+ 5 1.00001 4.35378e-06
	+ 6 109.47 0.000454379
	+---------------- Step 459000 ----- CPU = 1238.6848 (sec) ----------------
	+TotEng = -3414.4579 KinEng = 639.6043 Temp = 295.2853
	+PotEng = -4054.0621 E_bond = 0.3406 E_angle = 3.3302
	+E_dihed = 1.3583 E_impro = 0.0000 E_vdwl = 801.2787
	+E_coul = 14610.2999 E_long = -19470.6699 Press = 428.7730
	+Volume = 10781.8768
	+SHAKE stats (type/ave/delta) on step 460000
	+ 2 1.08998 1.52662e-06
	+ 4 0.944987 0
	+ 5 0.999987 1.00966e-05
	+ 6 109.47 0.000616873
	+---------------- Step 460000 ----- CPU = 1241.3320 (sec) ----------------
	+TotEng = -3305.5132 KinEng = 650.2126 Temp = 300.1828
	+PotEng = -3955.7257 E_bond = 1.8850 E_angle = 4.8529
	+E_dihed = 0.3186 E_impro = 0.0000 E_vdwl = 801.3220
	+E_coul = 14702.2570 E_long = -19466.3613 Press = 838.7476
	+Volume = 10985.2881
	+SHAKE stats (type/ave/delta) on step 461000
	+ 2 1.08996 2.87511e-06
	+ 4 0.944968 0
	+ 5 0.999967 8.58862e-06
	+ 6 109.47 0.000791753
	+---------------- Step 461000 ----- CPU = 1243.9824 (sec) ----------------
	+TotEng = -3346.8680 KinEng = 636.5991 Temp = 293.8979
	+PotEng = -3983.4671 E_bond = 0.8957 E_angle = 4.6776
	+E_dihed = 0.6231 E_impro = 0.0000 E_vdwl = 721.3599
	+E_coul = 14759.0363 E_long = -19470.0598 Press = -1045.5545
	+Volume = 11000.6160
	+SHAKE stats (type/ave/delta) on step 462000
	+ 2 1.09002 2.12777e-07
	+ 4 0.94502 0
	+ 5 1.00002 4.28993e-06
	+ 6 109.47 0.000418122
	+---------------- Step 462000 ----- CPU = 1246.6422 (sec) ----------------
	+TotEng = -3359.1795 KinEng = 632.2173 Temp = 291.8749
	+PotEng = -3991.3968 E_bond = 0.2140 E_angle = 3.7194
	+E_dihed = 1.0402 E_impro = 0.0000 E_vdwl = 771.4396
	+E_coul = 14698.4438 E_long = -19466.2539 Press = 160.4773
	+Volume = 10975.4928
	+SHAKE stats (type/ave/delta) on step 463000
	+ 2 1.0901 1.09773e-06
	+ 4 0.945088 0
	+ 5 1.00009 6.36878e-06
	+ 6 109.47 0.000572807
	+---------------- Step 463000 ----- CPU = 1249.6638 (sec) ----------------
	+TotEng = -3372.7184 KinEng = 612.9934 Temp = 282.9999
	+PotEng = -3985.7117 E_bond = 0.0530 E_angle = 5.3491
	+E_dihed = 0.2455 E_impro = 0.0000 E_vdwl = 749.0976
	+E_coul = 14726.8905 E_long = -19467.3474 Press = -568.3287
	+Volume = 11221.9343
	+SHAKE stats (type/ave/delta) on step 464000
	+ 2 1.09001 2.41183e-06
	+ 4 0.945014 0
	+ 5 1.00001 8.70219e-06
	+ 6 109.47 0.000779894
	+---------------- Step 464000 ----- CPU = 1252.4009 (sec) ----------------
	+TotEng = -3352.4129 KinEng = 662.6910 Temp = 305.9437
	+PotEng = -4015.1038 E_bond = 0.3505 E_angle = 4.7078
	+E_dihed = 0.1985 E_impro = 0.0000 E_vdwl = 777.4651
	+E_coul = 14665.6409 E_long = -19463.4667 Press = 224.4900
	+Volume = 10970.8999
	+SHAKE stats (type/ave/delta) on step 465000
	+ 2 1.0901 1.08235e-06
	+ 4 0.945084 0
	+ 5 1.00009 6.21445e-06
	+ 6 109.47 0.000493818
	+---------------- Step 465000 ----- CPU = 1255.2326 (sec) ----------------
	+TotEng = -3378.2933 KinEng = 649.4761 Temp = 299.8428
	+PotEng = -4027.7694 E_bond = 0.6832 E_angle = 1.5745
	+E_dihed = 0.3677 E_impro = 0.0000 E_vdwl = 763.5389
	+E_coul = 14675.0328 E_long = -19468.9666 Press = 48.3177
	+Volume = 10853.3379
	+SHAKE stats (type/ave/delta) on step 466000
	+ 2 1.08988 2.17128e-06
	+ 4 0.9449 0
	+ 5 0.999895 5.87831e-06
	+ 6 109.47 0.000650432
	+---------------- Step 466000 ----- CPU = 1258.0482 (sec) ----------------
	+TotEng = -3377.4966 KinEng = 653.3921 Temp = 301.6507
	+PotEng = -4030.8888 E_bond = 0.0390 E_angle = 5.3458
	+E_dihed = 1.6962 E_impro = 0.0000 E_vdwl = 791.1787
	+E_coul = 14637.6834 E_long = -19466.8318 Press = 922.7651
	+Volume = 10492.0647
	+SHAKE stats (type/ave/delta) on step 467000
	+ 2 1.09007 2.25406e-07
	+ 4 0.945064 0
	+ 5 1.00007 4.21822e-06
	+ 6 109.47 0.000372805
	+---------------- Step 467000 ----- CPU = 1260.8570 (sec) ----------------
	+TotEng = -3383.0840 KinEng = 644.9923 Temp = 297.7728
	+PotEng = -4028.0763 E_bond = 1.0490 E_angle = 2.5025
	+E_dihed = 2.0767 E_impro = 0.0000 E_vdwl = 699.1517
	+E_coul = 14736.0568 E_long = -19468.9130 Press = -1439.1008
	+Volume = 10793.5064
	+SHAKE stats (type/ave/delta) on step 468000
	+ 2 1.09002 1.10058e-06
	+ 4 0.945022 0
	+ 5 1.00002 6.19963e-06
	+ 6 109.47 0.000791669
	+---------------- Step 468000 ----- CPU = 1263.7230 (sec) ----------------
	+TotEng = -3393.5777 KinEng = 614.8442 Temp = 283.8544
	+PotEng = -4008.4219 E_bond = 0.8910 E_angle = 4.4620
	+E_dihed = 0.0304 E_impro = 0.0000 E_vdwl = 792.9610
	+E_coul = 14659.1699 E_long = -19465.9362 Press = 542.9014
	+Volume = 10944.5469
	+SHAKE stats (type/ave/delta) on step 469000
	+ 2 1.09002 6.62383e-07
	+ 4 0.945014 0
	+ 5 1.00002 5.33693e-06
	+ 6 109.47 0.000463904
	+---------------- Step 469000 ----- CPU = 1266.4952 (sec) ----------------
	+TotEng = -3364.8393 KinEng = 642.7696 Temp = 296.7466
	+PotEng = -4007.6088 E_bond = 2.1943 E_angle = 3.2014
	+E_dihed = 0.2136 E_impro = 0.0000 E_vdwl = 780.0427
	+E_coul = 14674.1003 E_long = -19467.3611 Press = 25.9530
	+Volume = 11116.6341
	+SHAKE stats (type/ave/delta) on step 470000
	+ 2 1.09014 6.87679e-07
	+ 4 0.945121 0
	+ 5 1.00013 5.3371e-06
	+ 6 109.47 0.000501379
	+---------------- Step 470000 ----- CPU = 1269.3149 (sec) ----------------
	+TotEng = -3296.8045 KinEng = 692.5568 Temp = 319.7318
	+PotEng = -3989.3614 E_bond = 2.2655 E_angle = 6.8212
	+E_dihed = 0.2935 E_impro = 0.0000 E_vdwl = 727.0677
	+E_coul = 14740.4421 E_long = -19466.2513 Press = -906.3629
	+Volume = 10913.6972
	+SHAKE stats (type/ave/delta) on step 471000
	+ 2 1.09017 3.87841e-07
	+ 4 0.945143 0
	+ 5 1.00015 3.99946e-06
	+ 6 109.47 0.00035536
	+---------------- Step 471000 ----- CPU = 1272.1836 (sec) ----------------
	+TotEng = -3354.5095 KinEng = 671.6471 Temp = 310.0785
	+PotEng = -4026.1566 E_bond = 0.0551 E_angle = 3.8819
	+E_dihed = 0.2896 E_impro = 0.0000 E_vdwl = 778.0326
	+E_coul = 14660.1459 E_long = -19468.5616 Press = 446.9443
	+Volume = 10618.2484
	+SHAKE stats (type/ave/delta) on step 472000
	+ 2 1.09004 1.3656e-06
	+ 4 0.945034 0
	+ 5 1.00004 6.78843e-06
	+ 6 109.47 0.000632264
	+---------------- Step 472000 ----- CPU = 1275.0313 (sec) ----------------
	+TotEng = -3360.5815 KinEng = 648.6035 Temp = 299.4399
	+PotEng = -4009.1850 E_bond = 0.3710 E_angle = 4.6000
	+E_dihed = 0.4691 E_impro = 0.0000 E_vdwl = 731.4705
	+E_coul = 14720.7217 E_long = -19466.8173 Press = -472.5935
	+Volume = 10809.3410
	+SHAKE stats (type/ave/delta) on step 473000
	+ 2 1.09014 2.77885e-06
	+ 4 0.945121 0
	+ 5 1.00013 7.95276e-06
	+ 6 109.47 0.000704654
	+---------------- Step 473000 ----- CPU = 1277.8597 (sec) ----------------
	+TotEng = -3398.1276 KinEng = 636.0882 Temp = 293.6620
	+PotEng = -4034.2159 E_bond = 0.0592 E_angle = 5.8897
	+E_dihed = 1.3305 E_impro = 0.0000 E_vdwl = 768.5121
	+E_coul = 14656.3889 E_long = -19466.3963 Press = -183.6109
	+Volume = 10822.7810
	+SHAKE stats (type/ave/delta) on step 474000
	+ 2 1.08995 2.87712e-07
	+ 4 0.944956 1.66533e-15
	+ 5 0.999954 4.75886e-06
	+ 6 109.47 0.000410867
	+---------------- Step 474000 ----- CPU = 1280.4737 (sec) ----------------
	+TotEng = -3317.9731 KinEng = 658.9441 Temp = 304.2139
	+PotEng = -3976.9171 E_bond = 0.4656 E_angle = 4.4910
	+E_dihed = 1.3499 E_impro = 0.0000 E_vdwl = 757.9884
	+E_coul = 14724.3655 E_long = -19465.5775 Press = -224.3660
	+Volume = 11074.1895
	+SHAKE stats (type/ave/delta) on step 475000
	+ 2 1.08992 2.57742e-06
	+ 4 0.944935 0
	+ 5 0.999931 7.54501e-06
	+ 6 109.47 0.000873307
	+---------------- Step 475000 ----- CPU = 1283.0517 (sec) ----------------
	+TotEng = -3352.6069 KinEng = 636.6397 Temp = 293.9166
	+PotEng = -3989.2466 E_bond = 1.9348 E_angle = 7.0623
	+E_dihed = 0.7912 E_impro = 0.0000 E_vdwl = 728.9420
	+E_coul = 14739.0873 E_long = -19467.0643 Press = -784.6717
	+Volume = 10952.8915
	+SHAKE stats (type/ave/delta) on step 476000
	+ 2 1.09001 1.38208e-06
	+ 4 0.945012 6.66134e-16
	+ 5 1.00001 4.23192e-06
	+ 6 109.47 0.000377121
	+---------------- Step 476000 ----- CPU = 1285.6772 (sec) ----------------
	+TotEng = -3437.1038 KinEng = 630.7160 Temp = 291.1818
	+PotEng = -4067.8198 E_bond = 0.6723 E_angle = 6.3923
	+E_dihed = 0.2963 E_impro = 0.0000 E_vdwl = 839.6058
	+E_coul = 14553.0279 E_long = -19467.8144 Press = 911.6495
	+Volume = 10902.7062
	+SHAKE stats (type/ave/delta) on step 477000
	+ 2 1.09007 3.36681e-06
	+ 4 0.945061 0
	+ 5 1.00007 9.5262e-06
	+ 6 109.47 0.000870316
	+---------------- Step 477000 ----- CPU = 1288.2625 (sec) ----------------
	+TotEng = -3343.6273 KinEng = 662.1093 Temp = 305.6752
	+PotEng = -4005.7366 E_bond = 1.0965 E_angle = 9.1189
	+E_dihed = 0.5688 E_impro = 0.0000 E_vdwl = 895.7729
	+E_coul = 14555.2463 E_long = -19467.5402 Press = 2917.8633
	+Volume = 10616.6332
	+SHAKE stats (type/ave/delta) on step 478000
	+ 2 1.08999 1.0963e-06
	+ 4 0.944991 0
	+ 5 0.999992 5.68222e-06
	+ 6 109.47 0.000449156
	+---------------- Step 478000 ----- CPU = 1290.9283 (sec) ----------------
	+TotEng = -3287.7864 KinEng = 682.3232 Temp = 315.0073
	+PotEng = -3970.1096 E_bond = 0.1875 E_angle = 10.9549
	+E_dihed = 0.4619 E_impro = 0.0000 E_vdwl = 694.5695
	+E_coul = 14790.4859 E_long = -19466.7693 Press = -1621.2723
	+Volume = 11241.0847
	+SHAKE stats (type/ave/delta) on step 479000
	+ 2 1.08996 7.53261e-07
	+ 4 0.944966 0
	+ 5 0.999965 4.72724e-06
	+ 6 109.47 0.000477466
	+---------------- Step 479000 ----- CPU = 1293.5446 (sec) ----------------
	+TotEng = -3356.8676 KinEng = 652.7503 Temp = 301.3544
	+PotEng = -4009.6180 E_bond = 0.8709 E_angle = 5.3351
	+E_dihed = 1.1422 E_impro = 0.0000 E_vdwl = 765.9653
	+E_coul = 14684.9581 E_long = -19467.8896 Press = 169.0484
	+Volume = 10977.2599
	+SHAKE stats (type/ave/delta) on step 480000
	+ 2 1.08993 1.10879e-05
	+ 4 0.944937 0
	+ 5 0.999935 9.45567e-06
	+ 6 109.47 0.000776292
	+---------------- Step 480000 ----- CPU = 1296.1357 (sec) ----------------
	+TotEng = -3362.3691 KinEng = 649.9252 Temp = 300.0501
	+PotEng = -4012.2943 E_bond = 0.0533 E_angle = 8.0225
	+E_dihed = 0.3254 E_impro = 0.0000 E_vdwl = 790.3673
	+E_coul = 14655.6262 E_long = -19466.6890 Press = 378.6665
	+Volume = 10932.5670
	+SHAKE stats (type/ave/delta) on step 481000
	+ 2 1.09003 5.30896e-07
	+ 4 0.945025 0
	+ 5 1.00003 3.89466e-06
	+ 6 109.47 0.000400751
	+---------------- Step 481000 ----- CPU = 1298.7135 (sec) ----------------
	+TotEng = -3406.5408 KinEng = 636.9290 Temp = 294.0502
	+PotEng = -4043.4698 E_bond = 0.2278 E_angle = 5.9197
	+E_dihed = 1.0196 E_impro = 0.0000 E_vdwl = 761.2233
	+E_coul = 14656.0329 E_long = -19467.8931 Press = -627.3314
	+Volume = 10895.6982
	+SHAKE stats (type/ave/delta) on step 482000
	+ 2 1.09 2.30189e-07
	+ 4 0.945003 0
	+ 5 1 4.40949e-06
	+ 6 109.47 0.00039626
	+---------------- Step 482000 ----- CPU = 1301.3342 (sec) ----------------
	+TotEng = -3328.2765 KinEng = 663.1841 Temp = 306.1714
	+PotEng = -3991.4606 E_bond = 0.5038 E_angle = 6.4889
	+E_dihed = 1.5250 E_impro = 0.0000 E_vdwl = 810.5681
	+E_coul = 14657.5608 E_long = -19468.1072 Press = 1001.5778
	+Volume = 10846.9119
	+SHAKE stats (type/ave/delta) on step 483000
	+ 2 1.09 1.65104e-06
	+ 4 0.945003 0
	+ 5 1 7.13623e-06
	+ 6 109.47 0.000795704
	+---------------- Step 483000 ----- CPU = 1303.9048 (sec) ----------------
	+TotEng = -3358.3631 KinEng = 663.2735 Temp = 306.2127
	+PotEng = -4021.6366 E_bond = 0.3285 E_angle = 7.3496
	+E_dihed = 0.7963 E_impro = 0.0000 E_vdwl = 771.2280
	+E_coul = 14668.5867 E_long = -19469.9257 Press = -249.7850
	+Volume = 10943.6187
	+SHAKE stats (type/ave/delta) on step 484000
	+ 2 1.09011 2.07297e-06
	+ 4 0.945099 0
	+ 5 1.00011 5.83592e-06
	+ 6 109.47 0.000446327
	+---------------- Step 484000 ----- CPU = 1306.4499 (sec) ----------------
	+TotEng = -3415.2574 KinEng = 657.6067 Temp = 303.5964
	+PotEng = -4072.8641 E_bond = 1.2613 E_angle = 5.8607
	+E_dihed = 1.0205 E_impro = 0.0000 E_vdwl = 836.3788
	+E_coul = 14551.5167 E_long = -19468.9020 Press = 822.6496
	+Volume = 10965.1890
	+SHAKE stats (type/ave/delta) on step 485000
	+ 2 1.08989 2.41604e-06
	+ 4 0.94491 0
	+ 5 0.999904 6.08119e-06
	+ 6 109.47 0.000641156
	+---------------- Step 485000 ----- CPU = 1309.0316 (sec) ----------------
	+TotEng = -3299.6454 KinEng = 661.3803 Temp = 305.3386
	+PotEng = -3961.0257 E_bond = 0.5000 E_angle = 4.3762
	+E_dihed = 0.3947 E_impro = 0.0000 E_vdwl = 766.3602
	+E_coul = 14733.9368 E_long = -19466.5936 Press = -101.7526
	+Volume = 11157.4083
	+SHAKE stats (type/ave/delta) on step 486000
	+ 2 1.08985 2.81085e-07
	+ 4 0.944872 0
	+ 5 0.999866 4.28759e-06
	+ 6 109.47 0.000356112
	+---------------- Step 486000 ----- CPU = 1311.6477 (sec) ----------------
	+TotEng = -3328.2517 KinEng = 650.2640 Temp = 300.2066
	+PotEng = -3978.5157 E_bond = 0.0009 E_angle = 5.2911
	+E_dihed = 0.6022 E_impro = 0.0000 E_vdwl = 812.1149
	+E_coul = 14671.0535 E_long = -19467.5783 Press = 1206.6929
	+Volume = 10858.9518
	+SHAKE stats (type/ave/delta) on step 487000
	+ 2 1.08993 8.95983e-07
	+ 4 0.944939 0
	+ 5 0.999936 3.99423e-06
	+ 6 109.47 0.000366417
	+---------------- Step 487000 ----- CPU = 1314.4685 (sec) ----------------
	+TotEng = -3303.4974 KinEng = 666.6719 Temp = 307.7816
	+PotEng = -3970.1693 E_bond = 0.4258 E_angle = 7.4373
	+E_dihed = 1.5720 E_impro = 0.0000 E_vdwl = 821.8159
	+E_coul = 14666.0049 E_long = -19467.4253 Press = 1252.1819
	+Volume = 11066.1125
	+SHAKE stats (type/ave/delta) on step 488000
	+ 2 1.08991 3.5569e-06
	+ 4 0.94492 0
	+ 5 0.999917 5.72918e-06
	+ 6 109.47 0.000716199
	+---------------- Step 488000 ----- CPU = 1317.2156 (sec) ----------------
	+TotEng = -3399.0349 KinEng = 610.4586 Temp = 281.8296
	+PotEng = -4009.4935 E_bond = 0.6457 E_angle = 8.7645
	+E_dihed = 1.2898 E_impro = 0.0000 E_vdwl = 805.2802
	+E_coul = 14643.4437 E_long = -19468.9174 Press = 287.0118
	+Volume = 11032.1757
	+SHAKE stats (type/ave/delta) on step 489000
	+ 2 1.09006 4.74145e-07
	+ 4 0.94505 0
	+ 5 1.00005 4.64767e-06
	+ 6 109.47 0.000379773
	+---------------- Step 489000 ----- CPU = 1320.0311 (sec) ----------------
	+TotEng = -3351.9188 KinEng = 672.2737 Temp = 310.3678
	+PotEng = -4024.1925 E_bond = 0.3619 E_angle = 5.9551
	+E_dihed = 0.2385 E_impro = 0.0000 E_vdwl = 783.8059
	+E_coul = 14650.6481 E_long = -19465.2021 Press = 522.2406
	+Volume = 10741.9230
	+SHAKE stats (type/ave/delta) on step 490000
	+ 2 1.09005 4.01635e-06
	+ 4 0.945043 0
	+ 5 1.00005 6.82212e-06
	+ 6 109.47 0.000616457
	+---------------- Step 490000 ----- CPU = 1322.7725 (sec) ----------------
	+TotEng = -3333.2386 KinEng = 676.1339 Temp = 312.1499
	+PotEng = -4009.3725 E_bond = 0.9566 E_angle = 7.0540
	+E_dihed = 1.1702 E_impro = 0.0000 E_vdwl = 794.3384
	+E_coul = 14657.2045 E_long = -19470.0962 Press = 381.8691
	+Volume = 10969.9841
	+SHAKE stats (type/ave/delta) on step 491000
	+ 2 1.09006 2.24938e-07
	+ 4 0.945055 0
	+ 5 1.00006 5.81242e-06
	+ 6 109.47 0.000634616
	+---------------- Step 491000 ----- CPU = 1325.5058 (sec) ----------------
	+TotEng = -3402.6360 KinEng = 628.0644 Temp = 289.9577
	+PotEng = -4030.7005 E_bond = 0.1170 E_angle = 8.0709
	+E_dihed = 0.3513 E_impro = 0.0000 E_vdwl = 790.4669
	+E_coul = 14638.8602 E_long = -19468.5668 Press = 317.4831
	+Volume = 10918.9032
	+SHAKE stats (type/ave/delta) on step 492000
	+ 2 1.09008 5.94327e-06
	+ 4 0.945073 0
	+ 5 1.00008 9.86988e-06
	+ 6 109.47 0.000839516
	+---------------- Step 492000 ----- CPU = 1328.2147 (sec) ----------------
	+TotEng = -3348.4831 KinEng = 649.7102 Temp = 299.9509
	+PotEng = -3998.1932 E_bond = 0.5851 E_angle = 8.1569
	+E_dihed = 1.6250 E_impro = 0.0000 E_vdwl = 769.1682
	+E_coul = 14689.5144 E_long = -19467.2429 Press = 334.5475
	+Volume = 10704.1742
	+SHAKE stats (type/ave/delta) on step 493000
	+ 2 1.09 3.65294e-06
	+ 4 0.944997 0
	+ 5 0.999998 1.29867e-05
	+ 6 109.47 0.00106877
	+---------------- Step 493000 ----- CPU = 1330.9196 (sec) ----------------
	+TotEng = -3395.2685 KinEng = 640.6747 Temp = 295.7795
	+PotEng = -4035.9432 E_bond = 0.1570 E_angle = 6.5839
	+E_dihed = 0.5507 E_impro = 0.0000 E_vdwl = 752.9747
	+E_coul = 14673.6670 E_long = -19469.8764 Press = -726.4643
	+Volume = 10938.1999
	+SHAKE stats (type/ave/delta) on step 494000
	+ 2 1.08991 1.31556e-05
	+ 4 0.944924 0
	+ 5 0.999918 9.33406e-06
	+ 6 109.47 0.000877392
	+---------------- Step 494000 ----- CPU = 1333.6591 (sec) ----------------
	+TotEng = -3365.9718 KinEng = 639.6167 Temp = 295.2910
	+PotEng = -4005.5885 E_bond = 1.4420 E_angle = 5.8077
	+E_dihed = 1.7430 E_impro = 0.0000 E_vdwl = 759.0194
	+E_coul = 14690.2773 E_long = -19463.8779 Press = -442.5672
	+Volume = 11060.5666
	+SHAKE stats (type/ave/delta) on step 495000
	+ 2 1.08994 1.16998e-06
	+ 4 0.944952 0
	+ 5 0.99995 7.37022e-06
	+ 6 109.47 0.000571396
	+---------------- Step 495000 ----- CPU = 1336.3984 (sec) ----------------
	+TotEng = -3335.0892 KinEng = 677.0327 Temp = 312.5648
	+PotEng = -4012.1219 E_bond = 3.1718 E_angle = 7.6625
	+E_dihed = 0.2930 E_impro = 0.0000 E_vdwl = 852.2374
	+E_coul = 14594.5814 E_long = -19470.0678 Press = 1735.0266
	+Volume = 10708.3651
	+SHAKE stats (type/ave/delta) on step 496000
	+ 2 1.08997 1.63468e-06
	+ 4 0.94497 0
	+ 5 0.99997 8.5352e-06
	+ 6 109.47 0.000732409
	+---------------- Step 496000 ----- CPU = 1339.0835 (sec) ----------------
	+TotEng = -3315.5874 KinEng = 684.0168 Temp = 315.7891
	+PotEng = -3999.6042 E_bond = 1.2805 E_angle = 6.2996
	+E_dihed = 2.1640 E_impro = 0.0000 E_vdwl = 782.2912
	+E_coul = 14677.4740 E_long = -19469.1136 Press = 954.1167
	+Volume = 10722.6780
	+SHAKE stats (type/ave/delta) on step 497000
	+ 2 1.08998 9.8098e-07
	+ 4 0.944977 0
	+ 5 0.999978 6.39855e-06
	+ 6 109.47 0.000613386
	+---------------- Step 497000 ----- CPU = 1341.7736 (sec) ----------------
	+TotEng = -3308.4699 KinEng = 674.6713 Temp = 311.4747
	+PotEng = -3983.1413 E_bond = 0.6520 E_angle = 4.2565
	+E_dihed = 0.4553 E_impro = 0.0000 E_vdwl = 745.9303
	+E_coul = 14736.6469 E_long = -19471.0822 Press = 38.3195
	+Volume = 10828.4373
	+SHAKE stats (type/ave/delta) on step 498000
	+ 2 1.08997 4.41143e-07
	+ 4 0.944973 0
	+ 5 0.999972 4.93963e-06
	+ 6 109.47 0.000386632
	+---------------- Step 498000 ----- CPU = 1344.6330 (sec) ----------------
	+TotEng = -3394.7912 KinEng = 629.6455 Temp = 290.6877
	+PotEng = -4024.4367 E_bond = 1.1545 E_angle = 8.1298
	+E_dihed = 1.1057 E_impro = 0.0000 E_vdwl = 816.2350
	+E_coul = 14614.6815 E_long = -19465.7433 Press = 613.6710
	+Volume = 10945.8587
	+SHAKE stats (type/ave/delta) on step 499000
	+ 2 1.09002 2.20651e-07
	+ 4 0.945014 0
	+ 5 1.00002 4.40852e-06
	+ 6 109.47 0.00037939
	+---------------- Step 499000 ----- CPU = 1347.2388 (sec) ----------------
	+TotEng = -3411.3922 KinEng = 652.3167 Temp = 301.1542
	+PotEng = -4063.7089 E_bond = 0.7696 E_angle = 8.2586
	+E_dihed = 0.4352 E_impro = 0.0000 E_vdwl = 744.5267
	+E_coul = 14650.5006 E_long = -19468.1994 Press = -1217.7466
	+Volume = 11035.6920
	+SHAKE stats (type/ave/delta) on step 500000
	+ 2 1.08996 8.00553e-06
	+ 4 0.944962 0
	+ 5 0.999961 8.97479e-06
	+ 6 109.47 0.00112418
	+---------------- Step 500000 ----- CPU = 1349.8561 (sec) ----------------
	+TotEng = -3327.7593 KinEng = 651.3332 Temp = 300.7002
	+PotEng = -3979.0925 E_bond = 0.7296 E_angle = 6.6801
	+E_dihed = 0.4886 E_impro = 0.0000 E_vdwl = 731.9529
	+E_coul = 14748.7008 E_long = -19467.6445 Press = -719.7057
	+Volume = 11038.5394
	+Loop time of 1349.86 on 8 procs for 500000 steps with 1090 atoms
	+
	+Pair time (%) = 679.473 (50.3367)
	+Bond time (%) = 1.86707 (0.138316)
	+Kspce time (%) = 261.02 (19.3369)
	+Neigh time (%) = 96.8519 (7.17498)
	+Comm time (%) = 135.06 (10.0055)
	+Outpt time (%) = 0.260919 (0.0193294)
	+Other time (%) = 175.324 (12.9883)
	+
	+FFT time (% of Kspce) = 33.6965 (12.9096)
	+FFT Gflps 3d (1d only) = 3.82287 52.8159
	+
	+Nlocal: 136.25 ave 151 max 121 min
	+Histogram: 2 0 1 0 0 1 0 3 0 1
	+Nghost: 4178.38 ave 4222 max 4147 min
	+Histogram: 2 0 2 0 2 0 0 0 0 2
	+Neighs: 48626.9 ave 54888 max 40261 min
	+Histogram: 2 0 0 0 2 0 0 1 1 2
	+
	+Total # of neighbors = 389015
	+Ave neighs/atom = 356.894
	+Ave special neighs/atom = 2.05872
	+Neighbor list builds = 41260
	+Dangerous builds = 6647
	+
	+write_restart restart.*.lmp
	+PPPM initialization ...
	+ G vector (1/distance) = 0.267323
	+ grid = 12 12 12
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0262023
	+ estimated relative force accuracy = 7.89074e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 2197 288
	+write_data data.*.lmp
	+PPPM initialization ...
	+ G vector (1/distance) = 0.267323
	+ grid = 12 12 12
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0262023
	+ estimated relative force accuracy = 7.89074e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 2197 288
	diff --git a/examples/USER/fep/CC-CO/bar10/bar10.lmp b/examples/USER/fep/CC-CO/bar10/bar10.lmp
	new file mode 100644
	index 000000000..74bc59140
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/bar10/bar10.lmp
	@@ -0,0 +1,5003 @@
	+# Time-averaged data for fix fFEP
	+# TimeStep c_cFEP[1] c_cFEP[2]
	+0 79.3392 1.59471e-58
	+100 72.0026 3.52574e-53
	+200 188.213 7.75865e-138
	+300 37.752 3.1495e-28
	+400 215.408 1.19825e-157
	+500 199.067 9.61895e-146
	+600 23.1311 1.41052e-17
	+700 690.535 0
	+800 116.954 6.31797e-86
	+900 115.407 8.47504e-85
	+1000 42.1854 1.85606e-31
	+1100 32.41 2.45375e-24
	+1200 31.2118 1.83092e-23
	+1300 100.167 1.07086e-73
	+1400 116.999 5.8615e-86
	+1500 138.119 2.41187e-101
	+1600 177.535 4.65968e-130
	+1700 39.2049 2.7533e-29
	+1800 738.776 0
	+1900 60.2067 1.38168e-44
	+2000 207.587 5.96879e-152
	+2100 14.8658 1.48073e-11
	+2200 48.491 4.7323e-36
	+2300 211.133 1.55983e-154
	+2400 130.648 6.68383e-96
	+2500 75.5862 8.64231e-56
	+2600 40.8842 1.64637e-30
	+2700 167.691 6.91789e-123
	+2800 55.8613 2.02285e-41
	+2900 169.157 5.91541e-124
	+3000 188.288 6.84427e-138
	+3100 335.841 2.21488e-245
	+3200 67.0617 1.4016e-49
	+3300 32.4461 2.30959e-24
	+3400 64.7877 6.35666e-48
	+3500 103.877 2.12437e-76
	+3600 125.78 2.35179e-92
	+3700 148.503 6.57469e-109
	+3800 209.447 2.63693e-153
	+3900 87.7961 1.10136e-64
	+4000 84.1692 4.83177e-62
	+4100 11.2613 6.25666e-09
	+4200 66.0455 7.70685e-49
	+4300 34.384 8.94931e-26
	+4400 50.5103 1.59987e-37
	+4500 177.183 8.41805e-130
	+4600 65.9034 9.7818e-49
	+4700 39.9155 8.35957e-30
	+4800 140.935 2.14348e-103
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	+497400 41.4005 6.92506e-31
	+497500 32.7924 1.29204e-24
	+497600 242.284 3.15954e-177
	+497700 120.281 2.38377e-88
	+497800 85.5428 4.82415e-63
	+497900 113.222 3.30629e-83
	+498000 72.6984 1.09741e-53
	+498100 73.7394 1.91447e-54
	+498200 68.9628 5.77672e-51
	+498300 88.8887 1.76213e-65
	+498400 29.3122 4.43117e-22
	+498500 33.9181 1.95531e-25
	+498600 253.543 1.98731e-185
	+498700 237.834 5.5166e-174
	+498800 57.855 7.13744e-43
	+498900 70.6266 3.54539e-52
	+499000 333.574 9.92485e-244
	+499100 74.208 8.72262e-55
	+499200 144.548 4.99766e-106
	+499300 44.4924 3.8724e-33
	+499400 258.572 4.31005e-189
	+499500 166.421 5.81762e-122
	+499600 78.5695 5.79924e-58
	+499700 34.3835 8.95765e-26
	+499800 534.373 0
	+499900 197.687 9.73321e-145
	+500000 99.0231 7.29901e-73
	diff --git a/examples/USER/fep/CC-CO/bar10/in.bar10.lmp b/examples/USER/fep/CC-CO/bar10/in.bar10.lmp
	new file mode 100644
	index 000000000..628c583ae
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/bar10/in.bar10.lmp
	@@ -0,0 +1,120 @@
	+# created by fftool
	+
	+units real
	+boundary p p p
	+
	+atom_style full
	+bond_style harmonic
	+angle_style harmonic
	+dihedral_style opls
	+special_bonds lj/coul 0.0 0.0 0.5
	+
	+read_data data.1.lmp
	+# read_restart restart.*.lmp
	+# reset_timestep 0
	+
	+pair_style hybrid lj/cut/coul/long 10.0 10.0 &
	+ lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
	+pair_modify tail no
	+kspace_style pppm 1.0e-4
	+
	+pair_coeff 1 1 none # CO-C CO-C
	+pair_coeff 1 2 none # CO-C CD-
	+pair_coeff 1 3 none # CO-C HD-
	+pair_coeff 1 4 none # CO-C H1-H
	+pair_coeff 1 5 none # CO-C OH-D
	+pair_coeff 1 6 none # CO-C HO-D
	+pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # CO-C Hw
	+pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # CO-C Ow
	+pair_coeff 2 2 none # CD- CD-
	+pair_coeff 2 3 none # CD- HD-
	+pair_coeff 2 4 none # CD- H1-H
	+pair_coeff 2 5 none # CD- OH-D
	+pair_coeff 2 6 none # CD- HO-D
	+pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # CD- Hw
	+pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 0.0 # CD- Ow
	+pair_coeff 3 3 none # HD- HD-
	+pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 0.0 # HD- H1-H
	+pair_coeff 3 5 none # HD- OH-D
	+pair_coeff 3 6 none # HD- HO-D
	+pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HD- Hw
	+pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 0.0 # HD- Ow
	+pair_coeff 4 4 none # H1-H H1-H
	+pair_coeff 4 5 none # H1-H OH-D
	+pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H1-H HO-D
	+pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H1-H Hw
	+pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H1-H Ow
	+pair_coeff 5 5 none # OH-D OH-D
	+pair_coeff 5 6 none # OH-D HO-D
	+pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # OH-D Hw
	+pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 1.0 # OH-D Ow
	+pair_coeff 6 6 none # HO-D HO-D
	+pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # HO-D Hw
	+pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 1.0 # HO-D Ow
	+pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
	+pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow
	+pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow
	+
	+variable nsteps equal 500000
	+variable nprint equal ${nsteps}/500
	+variable ndump equal ${nsteps}/100
	+# variable nrestart equal ${nsteps}/10
	+
	+variable temp equal 300.0
	+variable press equal 1.0
	+
	+neighbor 2.0 bin
	+
	+timestep 2.0
	+
	+# velocity all create ${temp} 12345
	+
	+thermo_style multi
	+thermo ${nprint}
	+
	+fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
	+
	+fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
	+
	+run 100000
	+reset_timestep 0
	+
	+
	+variable dlambda equal -1.0
	+variable minusdl equal 1.0
	+variable dq1 equal 0.145v_dlambda+0.180v_dlambda
	+variable dq2 equal 0.180*v_dlambda
	+variable dq3 equal -0.060*v_dlambda
	+variable dq4 equal 0.040v_dlambda-0.060v_dlambda
	+variable dq5 equal -0.683*v_dlambda
	+variable dq6 equal 0.418*v_dlambda
	+
	+compute cFEP all fep ${temp} &
	+ pair lj/cut/coul/long/soft lambda 23 78 v_minusdl &
	+ pair lj/cut/coul/long/soft lambda 3 4 v_minusdl &
	+ pair lj/cut/coul/long/soft lambda 4 6 v_dlambda &
	+ pair lj/cut/coul/long/soft lambda 56 78 v_dlambda &
	+ atom charge 1 v_dq1 &
	+ atom charge 2 v_dq2 &
	+ atom charge 3 v_dq3 &
	+ atom charge 4 v_dq4 &
	+ atom charge 5 v_dq5 &
	+ atom charge 6 v_dq6
	+
	+fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar10.lmp
	+
	+# compute cRDF all rdf 100 1 1
	+# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
	+
	+# compute cMSD all msd
	+# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+
	+dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	+dump_modify dCONF element C C H H O H H O
	+
	+# restart ${nrestart} restart.*.lmp
	+
	+run ${nsteps}
	+
	+write_restart restart.*.lmp
	+write_data data.*.lmp
	diff --git a/examples/USER/fep/CC-CO/bar10/log.lammps b/examples/USER/fep/CC-CO/bar10/log.lammps
	new file mode 100644
	index 000000000..1136b5d52
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/bar10/log.lammps
	@@ -0,0 +1,6857 @@
	+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 500000
	+variable nprint equal ${nsteps}/500
	+variable nprint equal 500000/500
	+variable ndump equal ${nsteps}/100
	+variable ndump equal 500000/100
	+# 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 1000
	+
	+fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
	+fix fSHAKE all shake 0.0001 20 1000 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 100000
	+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 1000
	+ 2 1.08999 1.10103e-07
	+ 4 0.944991 0
	+ 5 0.999991 4.44135e-06
	+ 6 109.47 0.000373678
	+---------------- Step 1000 ----- CPU = 2.4112 (sec) ----------------
	+TotEng = -3303.1697 KinEng = 660.4825 Temp = 304.9241
	+PotEng = -3963.6522 E_bond = 0.2441 E_angle = 0.3964
	+E_dihed = 0.4423 E_impro = 0.0000 E_vdwl = 734.2357
	+E_coul = 14979.8524 E_long = -19678.8231 Press = -980.3627
	+Volume = 12324.5850
	+SHAKE stats (type/ave/delta) on step 2000
	+ 2 1.08999 1.07296e-06
	+ 4 0.944996 0
	+ 5 0.999996 5.88425e-06
	+ 6 109.47 0.000490378
	+---------------- Step 2000 ----- CPU = 5.0144 (sec) ----------------
	+TotEng = -3341.5204 KinEng = 666.5316 Temp = 307.7168
	+PotEng = -4008.0521 E_bond = 0.3361 E_angle = 1.6404
	+E_dihed = 0.3679 E_impro = 0.0000 E_vdwl = 793.9706
	+E_coul = 14873.7898 E_long = -19678.1568 Press = 789.0396
	+Volume = 10983.0857
	+SHAKE stats (type/ave/delta) on step 3000
	+ 2 1.08998 1.1042e-06
	+ 4 0.944982 0
	+ 5 0.999982 1.25732e-05
	+ 6 109.47 0.000883506
	+---------------- Step 3000 ----- CPU = 7.7232 (sec) ----------------
	+TotEng = -3406.7096 KinEng = 625.0543 Temp = 288.5680
	+PotEng = -4031.7639 E_bond = 0.2351 E_angle = 1.4423
	+E_dihed = 0.2326 E_impro = 0.0000 E_vdwl = 772.1143
	+E_coul = 14872.7462 E_long = -19678.5345 Press = 118.7315
	+Volume = 10948.6823
	+SHAKE stats (type/ave/delta) on step 4000
	+ 2 1.09011 4.96123e-07
	+ 4 0.945091 0
	+ 5 1.0001 5.33706e-06
	+ 6 109.47 0.00050637
	+---------------- Step 4000 ----- CPU = 10.4414 (sec) ----------------
	+TotEng = -3335.7671 KinEng = 681.2374 Temp = 314.5060
	+PotEng = -4017.0045 E_bond = 0.0155 E_angle = 1.5275
	+E_dihed = 1.4850 E_impro = 0.0000 E_vdwl = 742.1514
	+E_coul = 14915.6117 E_long = -19677.7956 Press = -351.8085
	+Volume = 10996.7196
	+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 = 13.1791 (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 6000
	+ 2 1.09009 9.07935e-08
	+ 4 0.945077 1.44329e-15
	+ 5 1.00008 3.68378e-06
	+ 6 109.47 0.000359816
	+---------------- Step 6000 ----- CPU = 16.0017 (sec) ----------------
	+TotEng = -3402.0685 KinEng = 625.2229 Temp = 288.6459
	+PotEng = -4027.2914 E_bond = 0.0881 E_angle = 2.2759
	+E_dihed = 0.1921 E_impro = 0.0000 E_vdwl = 732.1991
	+E_coul = 14916.9136 E_long = -19678.9603 Press = -871.6354
	+Volume = 10931.1529
	+SHAKE stats (type/ave/delta) on step 7000
	+ 2 1.09011 9.96988e-07
	+ 4 0.945094 1.66533e-15
	+ 5 1.0001 5.61544e-06
	+ 6 109.47 0.000650241
	+---------------- Step 7000 ----- CPU = 18.7094 (sec) ----------------
	+TotEng = -3331.4792 KinEng = 669.1110 Temp = 308.9076
	+PotEng = -4000.5902 E_bond = 0.3861 E_angle = 4.1179
	+E_dihed = 0.8850 E_impro = 0.0000 E_vdwl = 741.7857
	+E_coul = 14933.0593 E_long = -19680.8243 Press = -409.9871
	+Volume = 11138.1024
	+SHAKE stats (type/ave/delta) on step 8000
	+ 2 1.08996 1.58371e-06
	+ 4 0.944966 9.99201e-16
	+ 5 0.999964 9.50035e-06
	+ 6 109.47 0.000918659
	+---------------- Step 8000 ----- CPU = 21.3972 (sec) ----------------
	+TotEng = -3372.7918 KinEng = 667.1058 Temp = 307.9819
	+PotEng = -4039.8976 E_bond = 0.0395 E_angle = 3.3772
	+E_dihed = 0.0834 E_impro = 0.0000 E_vdwl = 787.4533
	+E_coul = 14848.7508 E_long = -19679.6019 Press = 374.9525
	+Volume = 10960.9940
	+SHAKE stats (type/ave/delta) on step 9000
	+ 2 1.09004 4.03615e-07
	+ 4 0.945034 0
	+ 5 1.00004 4.28704e-06
	+ 6 109.47 0.000439576
	+---------------- Step 9000 ----- CPU = 24.1341 (sec) ----------------
	+TotEng = -3428.9446 KinEng = 620.6590 Temp = 286.5388
	+PotEng = -4049.6036 E_bond = 0.3509 E_angle = 2.5469
	+E_dihed = 0.3688 E_impro = 0.0000 E_vdwl = 741.2021
	+E_coul = 14886.2793 E_long = -19680.3516 Press = -1020.5267
	+Volume = 11103.0910
	+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 = 26.9340 (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 11000
	+ 2 1.09014 1.04519e-06
	+ 4 0.945125 0
	+ 5 1.00013 6.82617e-06
	+ 6 109.47 0.000566221
	+---------------- Step 11000 ----- CPU = 29.7386 (sec) ----------------
	+TotEng = -3393.0811 KinEng = 662.5529 Temp = 305.8799
	+PotEng = -4055.6340 E_bond = 0.2193 E_angle = 2.1175
	+E_dihed = 0.1791 E_impro = 0.0000 E_vdwl = 757.6784
	+E_coul = 14861.6923 E_long = -19677.5207 Press = -393.8690
	+Volume = 10964.4337
	+SHAKE stats (type/ave/delta) on step 12000
	+ 2 1.08995 5.38282e-07
	+ 4 0.944955 0
	+ 5 0.999954 6.71269e-06
	+ 6 109.47 0.000643943
	+---------------- Step 12000 ----- CPU = 32.6484 (sec) ----------------
	+TotEng = -3385.3878 KinEng = 640.9087 Temp = 295.8875
	+PotEng = -4026.2965 E_bond = 0.1452 E_angle = 3.1068
	+E_dihed = 0.2896 E_impro = 0.0000 E_vdwl = 778.4295
	+E_coul = 14869.8648 E_long = -19678.1325 Press = 236.7818
	+Volume = 10979.1585
	+SHAKE stats (type/ave/delta) on step 13000
	+ 2 1.08999 2.16801e-07
	+ 4 0.944992 0
	+ 5 0.999993 4.35613e-06
	+ 6 109.47 0.000364023
	+---------------- Step 13000 ----- CPU = 35.6021 (sec) ----------------
	+TotEng = -3393.6474 KinEng = 650.9537 Temp = 300.5250
	+PotEng = -4044.6010 E_bond = 0.7323 E_angle = 1.5422
	+E_dihed = 0.1669 E_impro = 0.0000 E_vdwl = 797.1713
	+E_coul = 14835.4618 E_long = -19679.6756 Press = 75.3759
	+Volume = 11129.2129
	+SHAKE stats (type/ave/delta) on step 14000
	+ 2 1.09009 1.68792e-06
	+ 4 0.945083 0
	+ 5 1.00009 6.70611e-06
	+ 6 109.47 0.000547693
	+---------------- Step 14000 ----- CPU = 38.4016 (sec) ----------------
	+TotEng = -3339.1696 KinEng = 649.0668 Temp = 299.6538
	+PotEng = -3988.2364 E_bond = 0.9474 E_angle = 3.2512
	+E_dihed = 1.1635 E_impro = 0.0000 E_vdwl = 717.7949
	+E_coul = 14965.3467 E_long = -19676.7403 Press = -675.9189
	+Volume = 11052.2855
	+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 = 41.1298 (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 16000
	+ 2 1.09005 1.75634e-06
	+ 4 0.945044 0
	+ 5 1.00005 4.64989e-06
	+ 6 109.47 0.00036895
	+---------------- Step 16000 ----- CPU = 43.7495 (sec) ----------------
	+TotEng = -3369.7582 KinEng = 673.9031 Temp = 311.1200
	+PotEng = -4043.6613 E_bond = 0.7410 E_angle = 1.7222
	+E_dihed = 0.3348 E_impro = 0.0000 E_vdwl = 794.8558
	+E_coul = 14838.6137 E_long = -19679.9288 Press = 751.3887
	+Volume = 10739.0138
	+SHAKE stats (type/ave/delta) on step 17000
	+ 2 1.08997 1.54594e-07
	+ 4 0.944974 0
	+ 5 0.999974 3.87984e-06
	+ 6 109.47 0.000380709
	+---------------- Step 17000 ----- CPU = 46.4072 (sec) ----------------
	+TotEng = -3396.8745 KinEng = 620.2512 Temp = 286.3506
	+PotEng = -4017.1257 E_bond = 1.6099 E_angle = 1.5518
	+E_dihed = 1.0383 E_impro = 0.0000 E_vdwl = 747.3976
	+E_coul = 14912.5509 E_long = -19681.2743 Press = -43.5431
	+Volume = 10840.0854
	+SHAKE stats (type/ave/delta) on step 18000
	+ 2 1.08993 1.60556e-07
	+ 4 0.944936 1.33227e-15
	+ 5 0.999933 4.94772e-06
	+ 6 109.47 0.000430461
	+---------------- Step 18000 ----- CPU = 49.0814 (sec) ----------------
	+TotEng = -3340.1414 KinEng = 665.7458 Temp = 307.3540
	+PotEng = -4005.8872 E_bond = 0.0020 E_angle = 2.1455
	+E_dihed = 0.3112 E_impro = 0.0000 E_vdwl = 755.3260
	+E_coul = 14915.0479 E_long = -19678.7198 Press = 532.0763
	+Volume = 10687.7465
	+SHAKE stats (type/ave/delta) on step 19000
	+ 2 1.09011 2.35804e-06
	+ 4 0.945094 0
	+ 5 1.0001 1.32348e-05
	+ 6 109.47 0.00106697
	+---------------- Step 19000 ----- CPU = 51.6915 (sec) ----------------
	+TotEng = -3353.7535 KinEng = 648.9163 Temp = 299.5844
	+PotEng = -4002.6698 E_bond = 1.8186 E_angle = 1.8294
	+E_dihed = 0.9112 E_impro = 0.0000 E_vdwl = 762.1402
	+E_coul = 14908.3935 E_long = -19677.7627 Press = -163.5781
	+Volume = 11045.4665
	+SHAKE stats (type/ave/delta) on step 20000
	+ 2 1.08996 6.9901e-07
	+ 4 0.944969 0
	+ 5 0.999968 5.19639e-06
	+ 6 109.47 0.000464438
	+---------------- Step 20000 ----- CPU = 54.3330 (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 21000
	+ 2 1.09001 1.65536e-06
	+ 4 0.945006 0
	+ 5 1.00001 1.29223e-05
	+ 6 109.47 0.00136332
	+---------------- Step 21000 ----- CPU = 57.0044 (sec) ----------------
	+TotEng = -3339.9131 KinEng = 674.2932 Temp = 311.3001
	+PotEng = -4014.2063 E_bond = 0.4895 E_angle = 3.6656
	+E_dihed = 0.6822 E_impro = 0.0000 E_vdwl = 762.3321
	+E_coul = 14896.6313 E_long = -19678.0069 Press = -154.6789
	+Volume = 10939.7700
	+SHAKE stats (type/ave/delta) on step 22000
	+ 2 1.09016 7.46059e-07
	+ 4 0.945138 0
	+ 5 1.00015 4.54329e-06
	+ 6 109.47 0.000408611
	+---------------- Step 22000 ----- CPU = 59.6742 (sec) ----------------
	+TotEng = -3426.9604 KinEng = 594.6823 Temp = 274.5462
	+PotEng = -4021.6427 E_bond = 0.0614 E_angle = 5.7209
	+E_dihed = 0.6029 E_impro = 0.0000 E_vdwl = 752.5868
	+E_coul = 14893.9079 E_long = -19674.5227 Press = -409.7651
	+Volume = 10872.0299
	+SHAKE stats (type/ave/delta) on step 23000
	+ 2 1.0899 1.50761e-06
	+ 4 0.944913 0
	+ 5 0.999909 5.78516e-06
	+ 6 109.47 0.000644465
	+---------------- Step 23000 ----- CPU = 62.3574 (sec) ----------------
	+TotEng = -3335.7262 KinEng = 671.3140 Temp = 309.9247
	+PotEng = -4007.0403 E_bond = 0.1497 E_angle = 4.3126
	+E_dihed = 0.3225 E_impro = 0.0000 E_vdwl = 727.0474
	+E_coul = 14939.7298 E_long = -19678.6023 Press = -493.1028
	+Volume = 10860.3587
	+SHAKE stats (type/ave/delta) on step 24000
	+ 2 1.09004 3.05443e-07
	+ 4 0.945034 0
	+ 5 1.00004 4.21843e-06
	+ 6 109.47 0.000373417
	+---------------- Step 24000 ----- CPU = 65.2448 (sec) ----------------
	+TotEng = -3457.5933 KinEng = 634.9715 Temp = 293.1465
	+PotEng = -4092.5647 E_bond = 0.5400 E_angle = 5.7600
	+E_dihed = 1.3312 E_impro = 0.0000 E_vdwl = 746.1367
	+E_coul = 14834.7788 E_long = -19681.1116 Press = -886.8165
	+Volume = 10953.2210
	+SHAKE stats (type/ave/delta) on step 25000
	+ 2 1.08999 8.31898e-07
	+ 4 0.944994 0
	+ 5 0.999995 5.24414e-06
	+ 6 109.47 0.000505141
	+---------------- Step 25000 ----- CPU = 68.0029 (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 26000
	+ 2 1.08987 1.42105e-06
	+ 4 0.94489 0
	+ 5 0.999884 6.76328e-06
	+ 6 109.47 0.000557988
	+---------------- Step 26000 ----- CPU = 70.8198 (sec) ----------------
	+TotEng = -3339.5251 KinEng = 669.0064 Temp = 308.8593
	+PotEng = -4008.5315 E_bond = 0.1136 E_angle = 6.7965
	+E_dihed = 1.1547 E_impro = 0.0000 E_vdwl = 750.5496
	+E_coul = 14910.1713 E_long = -19677.3171 Press = 296.2097
	+Volume = 10680.5916
	+SHAKE stats (type/ave/delta) on step 27000
	+ 2 1.09004 1.00146e-06
	+ 4 0.945031 0
	+ 5 1.00003 5.55775e-06
	+ 6 109.47 0.000473434
	+---------------- Step 27000 ----- CPU = 73.5898 (sec) ----------------
	+TotEng = -3342.3576 KinEng = 661.0774 Temp = 305.1988
	+PotEng = -4003.4350 E_bond = 0.3372 E_angle = 7.7607
	+E_dihed = 0.3030 E_impro = 0.0000 E_vdwl = 720.5425
	+E_coul = 14946.2695 E_long = -19678.6479 Press = -626.8159
	+Volume = 10880.9577
	+SHAKE stats (type/ave/delta) on step 28000
	+ 2 1.08987 1.59806e-05
	+ 4 0.944883 0
	+ 5 0.999875 1.66861e-05
	+ 6 109.47 0.00171729
	+---------------- Step 28000 ----- CPU = 76.3416 (sec) ----------------
	+TotEng = -3408.0102 KinEng = 611.6069 Temp = 282.3598
	+PotEng = -4019.6171 E_bond = 1.9091 E_angle = 5.9333
	+E_dihed = 0.4539 E_impro = 0.0000 E_vdwl = 809.8744
	+E_coul = 14843.5148 E_long = -19681.3026 Press = 373.4667
	+Volume = 11157.5537
	+SHAKE stats (type/ave/delta) on step 29000
	+ 2 1.08999 3.0557e-06
	+ 4 0.944988 0
	+ 5 0.999987 5.87012e-06
	+ 6 109.47 0.000759448
	+---------------- Step 29000 ----- CPU = 79.0752 (sec) ----------------
	+TotEng = -3381.5602 KinEng = 633.9880 Temp = 292.6924
	+PotEng = -4015.5482 E_bond = 0.7158 E_angle = 4.6176
	+E_dihed = 0.3048 E_impro = 0.0000 E_vdwl = 823.7924
	+E_coul = 14832.8590 E_long = -19677.8378 Press = 854.4527
	+Volume = 11007.2093
	+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 = 81.8160 (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 31000
	+ 2 1.08994 2.12512e-06
	+ 4 0.944949 0
	+ 5 0.999946 9.44676e-06
	+ 6 109.47 0.000689422
	+---------------- Step 31000 ----- CPU = 84.5566 (sec) ----------------
	+TotEng = -3369.1951 KinEng = 666.4612 Temp = 307.6843
	+PotEng = -4035.6563 E_bond = 0.5663 E_angle = 5.1457
	+E_dihed = 1.1935 E_impro = 0.0000 E_vdwl = 767.2329
	+E_coul = 14868.2820 E_long = -19678.0767 Press = 121.6372
	+Volume = 10892.1862
	+SHAKE stats (type/ave/delta) on step 32000
	+ 2 1.08998 2.69686e-07
	+ 4 0.94498 0
	+ 5 0.999979 3.75615e-06
	+ 6 109.47 0.000375347
	+---------------- Step 32000 ----- CPU = 87.3452 (sec) ----------------
	+TotEng = -3409.5298 KinEng = 629.1645 Temp = 290.4656
	+PotEng = -4038.6943 E_bond = 0.3748 E_angle = 4.0448
	+E_dihed = 0.2592 E_impro = 0.0000 E_vdwl = 829.0547
	+E_coul = 14809.9990 E_long = -19682.4268 Press = 1564.5621
	+Volume = 10611.6296
	+SHAKE stats (type/ave/delta) on step 33000
	+ 2 1.09002 3.81374e-07
	+ 4 0.945017 0
	+ 5 1.00002 3.99039e-06
	+ 6 109.47 0.000395502
	+---------------- Step 33000 ----- CPU = 90.1378 (sec) ----------------
	+TotEng = -3371.2813 KinEng = 651.9469 Temp = 300.9835
	+PotEng = -4023.2282 E_bond = 1.0407 E_angle = 2.8895
	+E_dihed = 0.3957 E_impro = 0.0000 E_vdwl = 765.7980
	+E_coul = 14883.3608 E_long = -19676.7129 Press = 425.1656
	+Volume = 10773.7733
	+SHAKE stats (type/ave/delta) on step 34000
	+ 2 1.08996 1.74878e-06
	+ 4 0.944967 0
	+ 5 0.999967 6.66009e-06
	+ 6 109.47 0.000584154
	+---------------- Step 34000 ----- CPU = 92.9382 (sec) ----------------
	+TotEng = -3411.1858 KinEng = 636.5141 Temp = 293.8587
	+PotEng = -4047.7000 E_bond = 0.3932 E_angle = 2.1184
	+E_dihed = 0.2350 E_impro = 0.0000 E_vdwl = 751.2701
	+E_coul = 14877.8863 E_long = -19679.6031 Press = -349.0593
	+Volume = 10905.2905
	+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 = 95.7464 (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 36000
	+ 2 1.09009 2.59176e-07
	+ 4 0.945075 0
	+ 5 1.00008 4.45199e-06
	+ 6 109.47 0.000350956
	+---------------- Step 36000 ----- CPU = 98.6962 (sec) ----------------
	+TotEng = -3420.9351 KinEng = 647.9183 Temp = 299.1236
	+PotEng = -4068.8534 E_bond = 0.8845 E_angle = 7.4615
	+E_dihed = 1.2366 E_impro = 0.0000 E_vdwl = 762.0066
	+E_coul = 14838.6836 E_long = -19679.1261 Press = -327.8314
	+Volume = 10879.5010
	+SHAKE stats (type/ave/delta) on step 37000
	+ 2 1.08993 1.83624e-06
	+ 4 0.944942 0
	+ 5 0.999939 8.55284e-06
	+ 6 109.47 0.000721845
	+---------------- Step 37000 ----- CPU = 101.5434 (sec) ----------------
	+TotEng = -3430.7020 KinEng = 634.7723 Temp = 293.0545
	+PotEng = -4065.4743 E_bond = 0.8749 E_angle = 6.0607
	+E_dihed = 0.2068 E_impro = 0.0000 E_vdwl = 829.7693
	+E_coul = 14778.7635 E_long = -19681.1494 Press = 505.9226
	+Volume = 11268.7200
	+SHAKE stats (type/ave/delta) on step 38000
	+ 2 1.08991 3.74678e-07
	+ 4 0.944921 0
	+ 5 0.999917 4.05204e-06
	+ 6 109.47 0.000375484
	+---------------- Step 38000 ----- CPU = 104.4455 (sec) ----------------
	+TotEng = -3406.1027 KinEng = 643.7027 Temp = 297.1774
	+PotEng = -4049.8054 E_bond = 0.7577 E_angle = 3.8063
	+E_dihed = 0.4806 E_impro = 0.0000 E_vdwl = 849.7122
	+E_coul = 14775.5549 E_long = -19680.1171 Press = 1803.0283
	+Volume = 10819.7012
	+SHAKE stats (type/ave/delta) on step 39000
	+ 2 1.08992 1.5651e-06
	+ 4 0.944929 0
	+ 5 0.999926 8.76513e-06
	+ 6 109.47 0.000964892
	+---------------- Step 39000 ----- CPU = 107.3282 (sec) ----------------
	+TotEng = -3431.0283 KinEng = 641.2073 Temp = 296.0253
	+PotEng = -4072.2355 E_bond = 0.7867 E_angle = 1.4074
	+E_dihed = 1.0994 E_impro = 0.0000 E_vdwl = 802.1329
	+E_coul = 14803.3416 E_long = -19681.0035 Press = 130.5087
	+Volume = 10952.3455
	+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 = 110.2142 (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 41000
	+ 2 1.09018 1.31528e-06
	+ 4 0.945152 1.33227e-15
	+ 5 1.00016 6.52356e-06
	+ 6 109.47 0.000661254
	+---------------- Step 41000 ----- CPU = 113.0489 (sec) ----------------
	+TotEng = -3389.8614 KinEng = 668.3664 Temp = 308.5639
	+PotEng = -4058.2278 E_bond = 0.1453 E_angle = 3.7814
	+E_dihed = 0.2615 E_impro = 0.0000 E_vdwl = 724.5150
	+E_coul = 14892.9746 E_long = -19679.9056 Press = -636.4875
	+Volume = 10770.3534
	+SHAKE stats (type/ave/delta) on step 42000
	+ 2 1.08998 1.74747e-07
	+ 4 0.94498 0
	+ 5 0.999979 4.46809e-06
	+ 6 109.47 0.000367757
	+---------------- Step 42000 ----- CPU = 115.8770 (sec) ----------------
	+TotEng = -3444.2274 KinEng = 624.8571 Temp = 288.4770
	+PotEng = -4069.0846 E_bond = 0.8127 E_angle = 2.9581
	+E_dihed = 0.8191 E_impro = 0.0000 E_vdwl = 733.1419
	+E_coul = 14873.9655 E_long = -19680.7819 Press = -1358.2322
	+Volume = 11164.2992
	+SHAKE stats (type/ave/delta) on step 43000
	+ 2 1.09002 7.96991e-07
	+ 4 0.945014 0
	+ 5 1.00002 7.82254e-06
	+ 6 109.47 0.00070211
	+---------------- Step 43000 ----- CPU = 118.6743 (sec) ----------------
	+TotEng = -3355.4434 KinEng = 662.7940 Temp = 305.9912
	+PotEng = -4018.2374 E_bond = 1.3176 E_angle = 3.8555
	+E_dihed = 0.1603 E_impro = 0.0000 E_vdwl = 748.1739
	+E_coul = 14906.5191 E_long = -19678.2638 Press = -597.4913
	+Volume = 11183.1800
	+SHAKE stats (type/ave/delta) on step 44000
	+ 2 1.08996 6.6126e-07
	+ 4 0.944961 0
	+ 5 0.99996 6.28195e-06
	+ 6 109.47 0.000596592
	+---------------- Step 44000 ----- CPU = 121.4690 (sec) ----------------
	+TotEng = -3393.1844 KinEng = 654.3579 Temp = 302.0966
	+PotEng = -4047.5423 E_bond = 0.7486 E_angle = 4.7832
	+E_dihed = 0.3448 E_impro = 0.0000 E_vdwl = 795.4875
	+E_coul = 14833.1298 E_long = -19682.0361 Press = 155.1464
	+Volume = 11071.2402
	+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 = 124.2933 (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 46000
	+ 2 1.08993 4.80612e-07
	+ 4 0.944943 0
	+ 5 0.999941 4.64454e-06
	+ 6 109.47 0.000399085
	+---------------- Step 46000 ----- CPU = 127.0285 (sec) ----------------
	+TotEng = -3412.6116 KinEng = 636.0010 Temp = 293.6218
	+PotEng = -4048.6126 E_bond = 0.2616 E_angle = 4.0229
	+E_dihed = 0.0748 E_impro = 0.0000 E_vdwl = 755.4316
	+E_coul = 14871.7439 E_long = -19680.1474 Press = -511.9628
	+Volume = 11151.2130
	+SHAKE stats (type/ave/delta) on step 47000
	+ 2 1.08983 9.22631e-07
	+ 4 0.944855 0
	+ 5 0.999847 4.92712e-06
	+ 6 109.47 0.000424044
	+---------------- Step 47000 ----- CPU = 130.1643 (sec) ----------------
	+TotEng = -3375.7162 KinEng = 614.6678 Temp = 283.7729
	+PotEng = -3990.3839 E_bond = 0.9016 E_angle = 3.7548
	+E_dihed = 1.2074 E_impro = 0.0000 E_vdwl = 783.6313
	+E_coul = 14899.6225 E_long = -19679.5016 Press = 415.3471
	+Volume = 11121.3591
	+SHAKE stats (type/ave/delta) on step 48000
	+ 2 1.09006 5.41036e-07
	+ 4 0.945053 0
	+ 5 1.00006 3.90829e-06
	+ 6 109.47 0.000382034
	+---------------- Step 48000 ----- CPU = 133.1315 (sec) ----------------
	+TotEng = -3398.6495 KinEng = 625.4964 Temp = 288.7721
	+PotEng = -4024.1459 E_bond = 0.7980 E_angle = 3.9447
	+E_dihed = 0.3433 E_impro = 0.0000 E_vdwl = 786.7382
	+E_coul = 14861.4979 E_long = -19677.4679 Press = 624.1278
	+Volume = 10793.7985
	+SHAKE stats (type/ave/delta) on step 49000
	+ 2 1.08994 1.62129e-07
	+ 4 0.944944 0
	+ 5 0.999942 4.26869e-06
	+ 6 109.47 0.000459138
	+---------------- Step 49000 ----- CPU = 136.1500 (sec) ----------------
	+TotEng = -3383.8900 KinEng = 647.7099 Temp = 299.0274
	+PotEng = -4031.5998 E_bond = 0.5414 E_angle = 2.0025
	+E_dihed = 0.4255 E_impro = 0.0000 E_vdwl = 789.9802
	+E_coul = 14853.0097 E_long = -19677.5592 Press = 811.6117
	+Volume = 10822.5842
	+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 = 139.1001 (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 51000
	+ 2 1.08998 1.02162e-06
	+ 4 0.944985 0
	+ 5 0.999985 5.88901e-06
	+ 6 109.47 0.000765856
	+---------------- Step 51000 ----- CPU = 142.0880 (sec) ----------------
	+TotEng = -3384.8127 KinEng = 642.7196 Temp = 296.7236
	+PotEng = -4027.5323 E_bond = 0.9664 E_angle = 3.1544
	+E_dihed = 1.0627 E_impro = 0.0000 E_vdwl = 724.2366
	+E_coul = 14917.7744 E_long = -19674.7270 Press = -799.7614
	+Volume = 11062.5392
	+SHAKE stats (type/ave/delta) on step 52000
	+ 2 1.08984 1.28809e-06
	+ 4 0.944861 0
	+ 5 0.999854 8.35244e-06
	+ 6 109.47 0.00087726
	+---------------- Step 52000 ----- CPU = 145.1097 (sec) ----------------
	+TotEng = -3361.1140 KinEng = 665.3404 Temp = 307.1669
	+PotEng = -4026.4544 E_bond = 0.4558 E_angle = 4.4723
	+E_dihed = 0.4941 E_impro = 0.0000 E_vdwl = 770.2828
	+E_coul = 14875.5908 E_long = -19677.7502 Press = 815.8256
	+Volume = 10609.5201
	+SHAKE stats (type/ave/delta) on step 53000
	+ 2 1.09002 3.05303e-07
	+ 4 0.945021 0
	+ 5 1.00002 3.79137e-06
	+ 6 109.47 0.000371277
	+---------------- Step 53000 ----- CPU = 148.1544 (sec) ----------------
	+TotEng = -3343.3954 KinEng = 632.5038 Temp = 292.0072
	+PotEng = -3975.8992 E_bond = 0.0451 E_angle = 3.6340
	+E_dihed = 0.8550 E_impro = 0.0000 E_vdwl = 770.9170
	+E_coul = 14930.3334 E_long = -19681.6837 Press = 597.1836
	+Volume = 10928.5650
	+SHAKE stats (type/ave/delta) on step 54000
	+ 2 1.08999 6.92803e-07
	+ 4 0.94499 0
	+ 5 0.999989 5.68474e-06
	+ 6 109.47 0.000482426
	+---------------- Step 54000 ----- CPU = 151.1475 (sec) ----------------
	+TotEng = -3352.9551 KinEng = 673.7749 Temp = 311.0608
	+PotEng = -4026.7300 E_bond = 0.0848 E_angle = 4.1190
	+E_dihed = 1.9986 E_impro = 0.0000 E_vdwl = 756.2076
	+E_coul = 14888.8566 E_long = -19677.9966 Press = -156.5580
	+Volume = 11014.1540
	+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 = 154.0602 (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 56000
	+ 2 1.08987 9.88148e-07
	+ 4 0.944883 0
	+ 5 0.999878 7.26611e-06
	+ 6 109.47 0.000591558
	+---------------- Step 56000 ----- CPU = 156.9770 (sec) ----------------
	+TotEng = -3418.2274 KinEng = 652.4630 Temp = 301.2218
	+PotEng = -4070.6904 E_bond = 0.3461 E_angle = 1.2923
	+E_dihed = 1.4222 E_impro = 0.0000 E_vdwl = 728.2763
	+E_coul = 14877.1999 E_long = -19679.2272 Press = -1074.7490
	+Volume = 11079.8409
	+SHAKE stats (type/ave/delta) on step 57000
	+ 2 1.09012 2.19104e-06
	+ 4 0.945104 0
	+ 5 1.00011 6.22803e-06
	+ 6 109.47 0.000460739
	+---------------- Step 57000 ----- CPU = 159.8947 (sec) ----------------
	+TotEng = -3436.7177 KinEng = 642.7669 Temp = 296.7454
	+PotEng = -4079.4846 E_bond = 0.1202 E_angle = 0.9438
	+E_dihed = 0.2992 E_impro = 0.0000 E_vdwl = 766.5567
	+E_coul = 14834.0714 E_long = -19681.4760 Press = -331.0330
	+Volume = 10842.5593
	+SHAKE stats (type/ave/delta) on step 58000
	+ 2 1.08995 3.06981e-06
	+ 4 0.94496 0
	+ 5 0.999959 9.09558e-06
	+ 6 109.47 0.000800179
	+---------------- Step 58000 ----- CPU = 162.9656 (sec) ----------------
	+TotEng = -3368.4332 KinEng = 638.6881 Temp = 294.8623
	+PotEng = -4007.1213 E_bond = 0.1054 E_angle = 2.9950
	+E_dihed = 1.2136 E_impro = 0.0000 E_vdwl = 752.6091
	+E_coul = 14915.6547 E_long = -19679.6990 Press = 208.2454
	+Volume = 10648.1435
	+SHAKE stats (type/ave/delta) on step 59000
	+ 2 1.09001 9.80895e-07
	+ 4 0.945007 1.66533e-15
	+ 5 1.00001 9.17969e-06
	+ 6 109.47 0.000588588
	+---------------- Step 59000 ----- CPU = 165.9965 (sec) ----------------
	+TotEng = -3448.5414 KinEng = 620.2960 Temp = 286.3712
	+PotEng = -4068.8373 E_bond = 0.2934 E_angle = 1.7096
	+E_dihed = 0.0715 E_impro = 0.0000 E_vdwl = 774.2589
	+E_coul = 14833.1108 E_long = -19678.2816 Press = -93.1884
	+Volume = 10808.3630
	+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 = 168.9335 (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 61000
	+ 2 1.08999 4.48185e-06
	+ 4 0.94499 1.22125e-15
	+ 5 0.99999 1.11423e-05
	+ 6 109.47 0.000736546
	+---------------- Step 61000 ----- CPU = 171.8627 (sec) ----------------
	+TotEng = -3377.5650 KinEng = 632.9968 Temp = 292.2348
	+PotEng = -4010.5618 E_bond = 0.5615 E_angle = 5.2303
	+E_dihed = 0.2629 E_impro = 0.0000 E_vdwl = 763.5471
	+E_coul = 14898.2297 E_long = -19678.3933 Press = -98.7099
	+Volume = 10907.9733
	+SHAKE stats (type/ave/delta) on step 62000
	+ 2 1.08987 1.97253e-06
	+ 4 0.944887 0
	+ 5 0.999881 1.48004e-05
	+ 6 109.47 0.00147741
	+---------------- Step 62000 ----- CPU = 174.7914 (sec) ----------------
	+TotEng = -3366.1105 KinEng = 660.6923 Temp = 305.0210
	+PotEng = -4026.8028 E_bond = 0.5935 E_angle = 4.7017
	+E_dihed = 1.1584 E_impro = 0.0000 E_vdwl = 785.0699
	+E_coul = 14859.9622 E_long = -19678.2885 Press = 359.2835
	+Volume = 11013.0058
	+SHAKE stats (type/ave/delta) on step 63000
	+ 2 1.08991 3.09838e-06
	+ 4 0.944926 2.33147e-15
	+ 5 0.999923 1.63413e-05
	+ 6 109.47 0.000898167
	+---------------- Step 63000 ----- CPU = 177.7319 (sec) ----------------
	+TotEng = -3348.9272 KinEng = 662.4583 Temp = 305.8363
	+PotEng = -4011.3854 E_bond = 0.0887 E_angle = 7.3033
	+E_dihed = 0.1942 E_impro = 0.0000 E_vdwl = 717.9288
	+E_coul = 14941.5093 E_long = -19678.4097 Press = -1113.4854
	+Volume = 11300.6892
	+SHAKE stats (type/ave/delta) on step 64000
	+ 2 1.09004 3.25163e-06
	+ 4 0.945033 0
	+ 5 1.00004 6.03591e-06
	+ 6 109.47 0.000438344
	+---------------- Step 64000 ----- CPU = 180.6418 (sec) ----------------
	+TotEng = -3353.3064 KinEng = 619.0558 Temp = 285.7987
	+PotEng = -3972.3622 E_bond = 0.3831 E_angle = 4.5449
	+E_dihed = 2.2061 E_impro = 0.0000 E_vdwl = 854.9882
	+E_coul = 14845.0203 E_long = -19679.5048 Press = 1995.0736
	+Volume = 10942.6646
	+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 = 183.5995 (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 66000
	+ 2 1.08993 3.47528e-07
	+ 4 0.944936 0
	+ 5 0.999934 4.42791e-06
	+ 6 109.47 0.000526102
	+---------------- Step 66000 ----- CPU = 186.4781 (sec) ----------------
	+TotEng = -3319.7465 KinEng = 669.8440 Temp = 309.2460
	+PotEng = -3989.5905 E_bond = 0.5369 E_angle = 4.8614
	+E_dihed = 0.6778 E_impro = 0.0000 E_vdwl = 700.6951
	+E_coul = 14980.3388 E_long = -19676.7006 Press = -1360.4024
	+Volume = 11107.4911
	+SHAKE stats (type/ave/delta) on step 67000
	+ 2 1.09004 6.89046e-07
	+ 4 0.945031 0
	+ 5 1.00003 8.18492e-06
	+ 6 109.47 0.000547323
	+---------------- Step 67000 ----- CPU = 189.4377 (sec) ----------------
	+TotEng = -3344.7422 KinEng = 642.2355 Temp = 296.5001
	+PotEng = -3986.9777 E_bond = 1.6789 E_angle = 3.5742
	+E_dihed = 0.6014 E_impro = 0.0000 E_vdwl = 739.5142
	+E_coul = 14945.1863 E_long = -19677.5327 Press = -359.2487
	+Volume = 10900.6123
	+SHAKE stats (type/ave/delta) on step 68000
	+ 2 1.08994 7.21759e-07
	+ 4 0.94495 0
	+ 5 0.999947 5.0693e-06
	+ 6 109.47 0.000552288
	+---------------- Step 68000 ----- CPU = 192.4911 (sec) ----------------
	+TotEng = -3364.1454 KinEng = 660.4439 Temp = 304.9063
	+PotEng = -4024.5893 E_bond = 0.2211 E_angle = 4.2246
	+E_dihed = 0.3588 E_impro = 0.0000 E_vdwl = 770.5484
	+E_coul = 14879.8620 E_long = -19679.8043 Press = 37.6207
	+Volume = 11198.7088
	+SHAKE stats (type/ave/delta) on step 69000
	+ 2 1.09015 2.10064e-07
	+ 4 0.945127 0
	+ 5 1.00013 3.63256e-06
	+ 6 109.47 0.000390281
	+---------------- Step 69000 ----- CPU = 195.6779 (sec) ----------------
	+TotEng = -3370.3579 KinEng = 633.7210 Temp = 292.5692
	+PotEng = -4004.0789 E_bond = 0.5977 E_angle = 2.8673
	+E_dihed = 1.3852 E_impro = 0.0000 E_vdwl = 778.4129
	+E_coul = 14891.3995 E_long = -19678.7415 Press = 587.2081
	+Volume = 10918.4819
	+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 = 198.8007 (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 71000
	+ 2 1.09017 2.01374e-06
	+ 4 0.945147 0
	+ 5 1.00016 3.81472e-06
	+ 6 109.47 0.000399523
	+---------------- Step 71000 ----- CPU = 201.8970 (sec) ----------------
	+TotEng = -3396.0092 KinEng = 659.3112 Temp = 304.3834
	+PotEng = -4055.3204 E_bond = 0.3167 E_angle = 5.2745
	+E_dihed = 1.3582 E_impro = 0.0000 E_vdwl = 779.5043
	+E_coul = 14836.9217 E_long = -19678.6958 Press = 144.7705
	+Volume = 10937.0011
	+SHAKE stats (type/ave/delta) on step 72000
	+ 2 1.08992 6.39509e-07
	+ 4 0.944934 0
	+ 5 0.999931 4.17067e-06
	+ 6 109.47 0.000404307
	+---------------- Step 72000 ----- CPU = 204.9642 (sec) ----------------
	+TotEng = -3333.0654 KinEng = 654.0942 Temp = 301.9748
	+PotEng = -3987.1596 E_bond = 0.2011 E_angle = 2.9060
	+E_dihed = 0.8802 E_impro = 0.0000 E_vdwl = 790.8248
	+E_coul = 14893.6691 E_long = -19675.6408 Press = 743.7649
	+Volume = 10925.5779
	+SHAKE stats (type/ave/delta) on step 73000
	+ 2 1.08993 3.06826e-07
	+ 4 0.944942 0
	+ 5 0.999939 4.73178e-06
	+ 6 109.47 0.000403197
	+---------------- Step 73000 ----- CPU = 208.0884 (sec) ----------------
	+TotEng = -3439.7143 KinEng = 650.1938 Temp = 300.1742
	+PotEng = -4089.9081 E_bond = 0.3327 E_angle = 3.5105
	+E_dihed = 0.9058 E_impro = 0.0000 E_vdwl = 810.7853
	+E_coul = 14775.4252 E_long = -19680.8677 Press = 544.8166
	+Volume = 10686.4469
	+SHAKE stats (type/ave/delta) on step 74000
	+ 2 1.08987 1.59551e-07
	+ 4 0.944889 0
	+ 5 0.999883 3.79878e-06
	+ 6 109.47 0.000372543
	+---------------- Step 74000 ----- CPU = 211.2409 (sec) ----------------
	+TotEng = -3425.7317 KinEng = 649.5288 Temp = 299.8671
	+PotEng = -4075.2604 E_bond = 0.3535 E_angle = 7.4789
	+E_dihed = 0.2312 E_impro = 0.0000 E_vdwl = 810.1909
	+E_coul = 14786.0526 E_long = -19679.5676 Press = 848.4506
	+Volume = 10621.8082
	+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 = 214.3744 (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 76000
	+ 2 1.09005 1.16782e-06
	+ 4 0.945041 0
	+ 5 1.00004 6.28378e-06
	+ 6 109.47 0.000591559
	+---------------- Step 76000 ----- CPU = 217.4746 (sec) ----------------
	+TotEng = -3375.1952 KinEng = 671.8850 Temp = 310.1883
	+PotEng = -4047.0802 E_bond = 0.4226 E_angle = 5.0698
	+E_dihed = 0.6315 E_impro = 0.0000 E_vdwl = 749.8800
	+E_coul = 14875.3225 E_long = -19678.4065 Press = -832.6904
	+Volume = 11029.9917
	+SHAKE stats (type/ave/delta) on step 77000
	+ 2 1.09003 3.56229e-06
	+ 4 0.945026 0
	+ 5 1.00003 1.07537e-05
	+ 6 109.47 0.000809768
	+---------------- Step 77000 ----- CPU = 220.5482 (sec) ----------------
	+TotEng = -3313.0722 KinEng = 689.7413 Temp = 318.4320
	+PotEng = -4002.8136 E_bond = 0.0166 E_angle = 4.2280
	+E_dihed = 0.5474 E_impro = 0.0000 E_vdwl = 729.3328
	+E_coul = 14943.9966 E_long = -19680.9351 Press = -547.0545
	+Volume = 11056.3699
	+SHAKE stats (type/ave/delta) on step 78000
	+ 2 1.09001 3.23664e-06
	+ 4 0.94501 0
	+ 5 1.00001 6.57715e-06
	+ 6 109.47 0.000569162
	+---------------- Step 78000 ----- CPU = 223.6490 (sec) ----------------
	+TotEng = -3327.4938 KinEng = 679.1101 Temp = 313.5239
	+PotEng = -4006.6040 E_bond = 0.0713 E_angle = 2.9595
	+E_dihed = 0.4261 E_impro = 0.0000 E_vdwl = 729.7803
	+E_coul = 14939.0188 E_long = -19678.8599 Press = -830.8195
	+Volume = 11200.4503
	+SHAKE stats (type/ave/delta) on step 79000
	+ 2 1.0901 1.05902e-06
	+ 4 0.945089 0
	+ 5 1.00009 1.39591e-05
	+ 6 109.47 0.000865289
	+---------------- Step 79000 ----- CPU = 226.7268 (sec) ----------------
	+TotEng = -3372.0899 KinEng = 660.9826 Temp = 305.1550
	+PotEng = -4033.0725 E_bond = 0.1391 E_angle = 7.0922
	+E_dihed = 1.1883 E_impro = 0.0000 E_vdwl = 786.7583
	+E_coul = 14851.7000 E_long = -19679.9504 Press = 901.5281
	+Volume = 10694.1932
	+SHAKE stats (type/ave/delta) on step 80000
	+ 2 1.09 3.71654e-07
	+ 4 0.945001 0
	+ 5 1 4.7633e-06
	+ 6 109.47 0.00047909
	+---------------- Step 80000 ----- CPU = 229.7647 (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 81000
	+ 2 1.08986 1.92921e-06
	+ 4 0.944881 0
	+ 5 0.999875 5.49974e-06
	+ 6 109.47 0.000552069
	+---------------- Step 81000 ----- CPU = 232.7683 (sec) ----------------
	+TotEng = -3347.1026 KinEng = 654.5416 Temp = 302.1814
	+PotEng = -4001.6442 E_bond = 0.9912 E_angle = 4.0317
	+E_dihed = 0.7464 E_impro = 0.0000 E_vdwl = 780.4591
	+E_coul = 14892.1285 E_long = -19680.0011 Press = -11.5548
	+Volume = 11179.6093
	+SHAKE stats (type/ave/delta) on step 82000
	+ 2 1.08993 2.79832e-06
	+ 4 0.944939 0
	+ 5 0.999936 1.22851e-05
	+ 6 109.47 0.000986247
	+---------------- Step 82000 ----- CPU = 235.7572 (sec) ----------------
	+TotEng = -3329.6827 KinEng = 679.7888 Temp = 313.8373
	+PotEng = -4009.4716 E_bond = 0.3019 E_angle = 2.7053
	+E_dihed = 0.5390 E_impro = 0.0000 E_vdwl = 772.2841
	+E_coul = 14893.9951 E_long = -19679.2969 Press = 305.5694
	+Volume = 10946.0359
	+SHAKE stats (type/ave/delta) on step 83000
	+ 2 1.08989 1.57291e-06
	+ 4 0.944902 0
	+ 5 0.999898 8.75851e-06
	+ 6 109.47 0.000667642
	+---------------- Step 83000 ----- CPU = 238.7747 (sec) ----------------
	+TotEng = -3443.8952 KinEng = 630.8670 Temp = 291.2516
	+PotEng = -4074.7622 E_bond = 2.2261 E_angle = 2.2923
	+E_dihed = 1.2968 E_impro = 0.0000 E_vdwl = 769.0550
	+E_coul = 14831.4506 E_long = -19681.0829 Press = -433.1403
	+Volume = 10988.3793
	+SHAKE stats (type/ave/delta) on step 84000
	+ 2 1.09006 6.06198e-07
	+ 4 0.945049 0
	+ 5 1.00005 4.49178e-06
	+ 6 109.47 0.000441934
	+---------------- Step 84000 ----- CPU = 241.8343 (sec) ----------------
	+TotEng = -3318.8799 KinEng = 640.7312 Temp = 295.8056
	+PotEng = -3959.6111 E_bond = 0.0463 E_angle = 4.6734
	+E_dihed = 1.7195 E_impro = 0.0000 E_vdwl = 708.5928
	+E_coul = 15003.9089 E_long = -19678.5521 Press = -180.6424
	+Volume = 10805.4578
	+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 = 244.8560 (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 86000
	+ 2 1.09005 1.80712e-06
	+ 4 0.945045 0
	+ 5 1.00005 8.41261e-06
	+ 6 109.47 0.000635339
	+---------------- Step 86000 ----- CPU = 247.8130 (sec) ----------------
	+TotEng = -3382.7083 KinEng = 654.6003 Temp = 302.2085
	+PotEng = -4037.3087 E_bond = 0.3105 E_angle = 2.2122
	+E_dihed = 0.4363 E_impro = 0.0000 E_vdwl = 726.2105
	+E_coul = 14911.6063 E_long = -19678.0845 Press = -851.6932
	+Volume = 10959.7631
	+SHAKE stats (type/ave/delta) on step 87000
	+ 2 1.08992 2.23588e-06
	+ 4 0.944928 0
	+ 5 0.999926 1.13892e-05
	+ 6 109.47 0.00121587
	+---------------- Step 87000 ----- CPU = 250.7565 (sec) ----------------
	+TotEng = -3418.1243 KinEng = 649.3786 Temp = 299.7978
	+PotEng = -4067.5028 E_bond = 0.3286 E_angle = 2.6234
	+E_dihed = 2.1268 E_impro = 0.0000 E_vdwl = 799.2231
	+E_coul = 14805.3578 E_long = -19677.1624 Press = 157.1942
	+Volume = 11085.9007
	+SHAKE stats (type/ave/delta) on step 88000
	+ 2 1.09005 3.98154e-06
	+ 4 0.945041 0
	+ 5 1.00005 9.96635e-06
	+ 6 109.47 0.000991843
	+---------------- Step 88000 ----- CPU = 253.7826 (sec) ----------------
	+TotEng = -3370.5905 KinEng = 643.0476 Temp = 296.8750
	+PotEng = -4013.6380 E_bond = 0.1068 E_angle = 2.4880
	+E_dihed = 0.3408 E_impro = 0.0000 E_vdwl = 710.5301
	+E_coul = 14952.1528 E_long = -19679.2566 Press = -988.6690
	+Volume = 11016.0790
	+SHAKE stats (type/ave/delta) on step 89000
	+ 2 1.09011 1.11038e-06
	+ 4 0.945092 0
	+ 5 1.0001 4.8048e-06
	+ 6 109.47 0.000489517
	+---------------- Step 89000 ----- CPU = 256.8258 (sec) ----------------
	+TotEng = -3302.1876 KinEng = 709.8284 Temp = 327.7056
	+PotEng = -4012.0160 E_bond = 0.9365 E_angle = 2.8769
	+E_dihed = 0.1861 E_impro = 0.0000 E_vdwl = 739.6039
	+E_coul = 14922.6844 E_long = -19678.3039 Press = -223.5914
	+Volume = 10763.8434
	+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 = 259.7494 (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 91000
	+ 2 1.08999 1.652e-06
	+ 4 0.944988 0
	+ 5 0.999988 5.22439e-06
	+ 6 109.47 0.000490139
	+---------------- Step 91000 ----- CPU = 262.6958 (sec) ----------------
	+TotEng = -3429.9826 KinEng = 610.7874 Temp = 281.9814
	+PotEng = -4040.7700 E_bond = 0.3281 E_angle = 2.0697
	+E_dihed = 0.5012 E_impro = 0.0000 E_vdwl = 745.4361
	+E_coul = 14891.3524 E_long = -19680.4575 Press = -290.0401
	+Volume = 10822.7783
	+SHAKE stats (type/ave/delta) on step 92000
	+ 2 1.08992 3.77102e-06
	+ 4 0.944935 0
	+ 5 0.999931 9.68531e-06
	+ 6 109.47 0.00084647
	+---------------- Step 92000 ----- CPU = 265.6517 (sec) ----------------
	+TotEng = -3382.1581 KinEng = 644.7492 Temp = 297.6606
	+PotEng = -4026.9073 E_bond = 1.0238 E_angle = 5.8733
	+E_dihed = 2.7375 E_impro = 0.0000 E_vdwl = 753.6762
	+E_coul = 14886.5722 E_long = -19676.7902 Press = -604.9844
	+Volume = 11019.5662
	+SHAKE stats (type/ave/delta) on step 93000
	+ 2 1.09 1.3473e-06
	+ 4 0.945001 0
	+ 5 1 7.71025e-06
	+ 6 109.47 0.000644922
	+---------------- Step 93000 ----- CPU = 268.5894 (sec) ----------------
	+TotEng = -3420.7784 KinEng = 661.9272 Temp = 305.5911
	+PotEng = -4082.7056 E_bond = 0.9045 E_angle = 4.1315
	+E_dihed = 1.0381 E_impro = 0.0000 E_vdwl = 829.2145
	+E_coul = 14762.1199 E_long = -19680.1141 Press = 940.5116
	+Volume = 11016.8081
	+SHAKE stats (type/ave/delta) on step 94000
	+ 2 1.09002 1.79815e-06
	+ 4 0.945018 0
	+ 5 1.00002 5.33201e-06
	+ 6 109.47 0.000476968
	+---------------- Step 94000 ----- CPU = 271.5746 (sec) ----------------
	+TotEng = -3412.5170 KinEng = 647.4332 Temp = 298.8997
	+PotEng = -4059.9501 E_bond = 0.1945 E_angle = 2.7228
	+E_dihed = 0.2839 E_impro = 0.0000 E_vdwl = 810.0743
	+E_coul = 14804.4551 E_long = -19677.6808 Press = 365.7137
	+Volume = 11098.6935
	+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 = 274.4468 (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 96000
	+ 2 1.09008 1.01167e-06
	+ 4 0.945072 0
	+ 5 1.00008 4.93322e-06
	+ 6 109.47 0.000440272
	+---------------- Step 96000 ----- CPU = 277.3217 (sec) ----------------
	+TotEng = -3348.4792 KinEng = 676.0427 Temp = 312.1078
	+PotEng = -4024.5219 E_bond = 0.8585 E_angle = 3.5835
	+E_dihed = 0.7186 E_impro = 0.0000 E_vdwl = 773.0317
	+E_coul = 14875.7395 E_long = -19678.4538 Press = 445.7100
	+Volume = 10791.7290
	+SHAKE stats (type/ave/delta) on step 97000
	+ 2 1.08998 1.05054e-07
	+ 4 0.944982 0
	+ 5 0.999982 3.66225e-06
	+ 6 109.47 0.000401338
	+---------------- Step 97000 ----- CPU = 280.1605 (sec) ----------------
	+TotEng = -3328.8212 KinEng = 639.7520 Temp = 295.3535
	+PotEng = -3968.5732 E_bond = 0.8510 E_angle = 3.2067
	+E_dihed = 0.7074 E_impro = 0.0000 E_vdwl = 751.0631
	+E_coul = 14957.3239 E_long = -19681.7253 Press = 161.0313
	+Volume = 11027.0073
	+SHAKE stats (type/ave/delta) on step 98000
	+ 2 1.08994 1.67952e-07
	+ 4 0.944946 0
	+ 5 0.999943 3.78697e-06
	+ 6 109.47 0.00041778
	+---------------- Step 98000 ----- CPU = 283.0201 (sec) ----------------
	+TotEng = -3415.9242 KinEng = 615.4725 Temp = 284.1444
	+PotEng = -4031.3966 E_bond = 0.0212 E_angle = 2.5029
	+E_dihed = 0.3566 E_impro = 0.0000 E_vdwl = 750.4847
	+E_coul = 14892.0053 E_long = -19676.7674 Press = -688.2221
	+Volume = 11028.7906
	+SHAKE stats (type/ave/delta) on step 99000
	+ 2 1.09006 1.3602e-06
	+ 4 0.94505 0
	+ 5 1.00005 1.05938e-05
	+ 6 109.47 0.000925092
	+---------------- Step 99000 ----- CPU = 285.6842 (sec) ----------------
	+TotEng = -3375.8433 KinEng = 622.1832 Temp = 287.2425
	+PotEng = -3998.0265 E_bond = 0.2948 E_angle = 3.5949
	+E_dihed = 0.8847 E_impro = 0.0000 E_vdwl = 717.8269
	+E_coul = 14957.5577 E_long = -19678.1854 Press = -561.1277
	+Volume = 10878.7141
	+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 = 288.3450 (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
	+Loop time of 288.345 on 8 procs for 100000 steps with 1090 atoms
	+
	+Pair time (%) = 132.56 (45.9726)
	+Bond time (%) = 0.371695 (0.128906)
	+Kspce time (%) = 56.8942 (19.7313)
	+Neigh time (%) = 19.3274 (6.70287)
	+Comm time (%) = 29.0317 (10.0684)
	+Outpt time (%) = 0.005382 (0.00186651)
	+Other time (%) = 50.1551 (17.3941)
	+
	+FFT time (% of Kspce) = 10.4211 (18.3166)
	+FFT Gflps 3d (1d only) = 5.26221 34.9488
	+
	+Nlocal: 136.25 ave 149 max 128 min
	+Histogram: 3 0 1 1 0 0 1 0 1 1
	+Nghost: 4108.62 ave 4165 max 4069 min
	+Histogram: 2 1 0 2 0 1 0 0 1 1
	+Neighs: 48338.6 ave 54228 max 42652 min
	+Histogram: 1 1 1 0 0 1 2 1 0 1
	+
	+Total # of neighbors = 386709
	+Ave neighs/atom = 354.779
	+Ave special neighs/atom = 2.05872
	+Neighbor list builds = 8245
	+Dangerous builds = 1259
	+reset_timestep 0
	+
	+
	+variable dlambda equal -1.0
	+variable minusdl equal 1.0
	+variable dq1 equal 0.145v_dlambda+0.180v_dlambda
	+variable dq2 equal 0.180*v_dlambda
	+variable dq3 equal -0.060*v_dlambda
	+variable dq4 equal 0.040v_dlambda-0.060v_dlambda
	+variable dq5 equal -0.683*v_dlambda
	+variable dq6 equal 0.418*v_dlambda
	+
	+compute cFEP all fep ${temp} pair lj/cut/coul/long/soft lambda 23 78 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 56 78 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6
	+compute cFEP all fep 300 pair lj/cut/coul/long/soft lambda 23 78 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 56 78 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6
	+
	+fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar10.lmp
	+
	+# compute cRDF all rdf 100 1 1
	+# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
	+
	+# compute cMSD all msd
	+# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+
	+dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	+dump dCONF all custom 5000 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 500000
	+PPPM initialization ...
	+ G vector (1/distance) = 0.267182
	+ grid = 12 12 12
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0263733
	+ estimated relative force accuracy = 7.94223e-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 1.08996 2.69869e-06
	+ 4 0.944969 0
	+ 5 0.999967 6.19999e-06
	+ 6 109.47 0.000807005
	+Memory usage per processor = 10.7327 Mbytes
	+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	+TotEng = -3407.5113 KinEng = 653.2829 Temp = 301.6003
	+PotEng = -4060.7942 E_bond = 0.5919 E_angle = 1.3075
	+E_dihed = 0.4663 E_impro = 0.0000 E_vdwl = 797.0183
	+E_coul = 14597.1521 E_long = -19457.3304 Press = -46.0787
	+Volume = 11094.0219
	+SHAKE stats (type/ave/delta) on step 1000
	+ 2 1.08991 2.86034e-06
	+ 4 0.944923 0
	+ 5 0.99992 5.27508e-06
	+ 6 109.47 0.000727396
	+---------------- Step 1000 ----- CPU = 2.5025 (sec) ----------------
	+TotEng = -3318.9244 KinEng = 642.0233 Temp = 296.4021
	+PotEng = -3960.9477 E_bond = 0.2731 E_angle = 3.5021
	+E_dihed = 0.0483 E_impro = 0.0000 E_vdwl = 779.1123
	+E_coul = 14713.8064 E_long = -19457.6900 Press = 889.8975
	+Volume = 10997.4875
	+SHAKE stats (type/ave/delta) on step 2000
	+ 2 1.08996 4.43431e-08
	+ 4 0.944966 0
	+ 5 0.999964 4.07137e-06
	+ 6 109.47 0.000378421
	+---------------- Step 2000 ----- CPU = 5.0189 (sec) ----------------
	+TotEng = -3406.6187 KinEng = 633.0691 Temp = 292.2682
	+PotEng = -4039.6877 E_bond = 0.5340 E_angle = 2.0809
	+E_dihed = 1.2988 E_impro = 0.0000 E_vdwl = 725.6150
	+E_coul = 14686.8452 E_long = -19456.0616 Press = -1154.9849
	+Volume = 10930.8493
	+SHAKE stats (type/ave/delta) on step 3000
	+ 2 1.08985 8.07375e-07
	+ 4 0.944872 0
	+ 5 0.999865 4.82875e-06
	+ 6 109.47 0.000417307
	+---------------- Step 3000 ----- CPU = 7.5118 (sec) ----------------
	+TotEng = -3417.8095 KinEng = 615.9509 Temp = 284.3653
	+PotEng = -4033.7603 E_bond = 0.3690 E_angle = 2.4896
	+E_dihed = 0.1996 E_impro = 0.0000 E_vdwl = 789.3834
	+E_coul = 14630.7433 E_long = -19456.9452 Press = -299.2154
	+Volume = 11192.0050
	+SHAKE stats (type/ave/delta) on step 4000
	+ 2 1.08997 4.01996e-07
	+ 4 0.944971 0
	+ 5 0.99997 5.46017e-06
	+ 6 109.47 0.000472908
	+---------------- Step 4000 ----- CPU = 10.0685 (sec) ----------------
	+TotEng = -3315.9587 KinEng = 687.1923 Temp = 317.2552
	+PotEng = -4003.1510 E_bond = 0.7548 E_angle = 3.7963
	+E_dihed = 1.9326 E_impro = 0.0000 E_vdwl = 789.5297
	+E_coul = 14656.1580 E_long = -19455.3224 Press = 886.9940
	+Volume = 10885.2231
	+SHAKE stats (type/ave/delta) on step 5000
	+ 2 1.09005 2.35102e-07
	+ 4 0.945039 0
	+ 5 1.00004 4.94195e-06
	+ 6 109.47 0.000468196
	+---------------- Step 5000 ----- CPU = 12.6148 (sec) ----------------
	+TotEng = -3368.8098 KinEng = 642.7022 Temp = 296.7155
	+PotEng = -4011.5120 E_bond = 0.2283 E_angle = 2.4538
	+E_dihed = 0.7299 E_impro = 0.0000 E_vdwl = 735.4340
	+E_coul = 14710.3111 E_long = -19460.6690 Press = -349.7898
	+Volume = 10788.7886
	+SHAKE stats (type/ave/delta) on step 6000
	+ 2 1.09001 9.37939e-07
	+ 4 0.945012 0
	+ 5 1.00001 4.32904e-06
	+ 6 109.47 0.000493244
	+---------------- Step 6000 ----- CPU = 15.2085 (sec) ----------------
	+TotEng = -3451.4131 KinEng = 638.6037 Temp = 294.8234
	+PotEng = -4090.0168 E_bond = 1.3692 E_angle = 4.1702
	+E_dihed = 0.2448 E_impro = 0.0000 E_vdwl = 772.1334
	+E_coul = 14590.5309 E_long = -19458.4653 Press = -584.2322
	+Volume = 10954.6249
	+SHAKE stats (type/ave/delta) on step 7000
	+ 2 1.08991 1.83687e-06
	+ 4 0.944922 0
	+ 5 0.999918 8.36035e-06
	+ 6 109.47 0.000516186
	+---------------- Step 7000 ----- CPU = 17.7916 (sec) ----------------
	+TotEng = -3376.1023 KinEng = 639.3765 Temp = 295.1801
	+PotEng = -4015.4789 E_bond = 0.2985 E_angle = 4.1197
	+E_dihed = 0.8725 E_impro = 0.0000 E_vdwl = 793.7104
	+E_coul = 14643.4914 E_long = -19457.9712 Press = 383.3434
	+Volume = 11110.5967
	+SHAKE stats (type/ave/delta) on step 8000
	+ 2 1.09002 4.36628e-06
	+ 4 0.945019 0
	+ 5 1.00002 1.24097e-05
	+ 6 109.47 0.00156843
	+---------------- Step 8000 ----- CPU = 20.6105 (sec) ----------------
	+TotEng = -3396.4642 KinEng = 658.1756 Temp = 303.8591
	+PotEng = -4054.6399 E_bond = 0.4159 E_angle = 3.2277
	+E_dihed = 0.6385 E_impro = 0.0000 E_vdwl = 732.2328
	+E_coul = 14668.7169 E_long = -19459.8718 Press = -853.0950
	+Volume = 10848.6232
	+SHAKE stats (type/ave/delta) on step 9000
	+ 2 1.09004 3.76703e-07
	+ 4 0.945033 0
	+ 5 1.00004 4.42284e-06
	+ 6 109.47 0.000463924
	+---------------- Step 9000 ----- CPU = 23.3869 (sec) ----------------
	+TotEng = -3405.4257 KinEng = 658.1784 Temp = 303.8604
	+PotEng = -4063.6041 E_bond = 0.2683 E_angle = 4.5446
	+E_dihed = 1.3993 E_impro = 0.0000 E_vdwl = 769.2478
	+E_coul = 14621.1022 E_long = -19460.1663 Press = 531.0024
	+Volume = 10555.4218
	+SHAKE stats (type/ave/delta) on step 10000
	+ 2 1.09002 7.32086e-07
	+ 4 0.945018 0
	+ 5 1.00002 5.22938e-06
	+ 6 109.47 0.000484547
	+---------------- Step 10000 ----- CPU = 26.2266 (sec) ----------------
	+TotEng = -3304.6518 KinEng = 636.5059 Temp = 293.8549
	+PotEng = -3941.1577 E_bond = 1.0165 E_angle = 2.1563
	+E_dihed = 0.4514 E_impro = 0.0000 E_vdwl = 749.2879
	+E_coul = 14762.4681 E_long = -19456.5380 Press = -255.3020
	+Volume = 11296.1924
	+SHAKE stats (type/ave/delta) on step 11000
	+ 2 1.09005 7.39059e-06
	+ 4 0.945043 0
	+ 5 1.00005 1.07999e-05
	+ 6 109.47 0.00129422
	+---------------- Step 11000 ----- CPU = 28.9520 (sec) ----------------
	+TotEng = -3368.3580 KinEng = 634.6226 Temp = 292.9854
	+PotEng = -4002.9806 E_bond = 0.1065 E_angle = 2.6623
	+E_dihed = 2.8316 E_impro = 0.0000 E_vdwl = 723.8381
	+E_coul = 14725.2279 E_long = -19457.6470 Press = -804.9535
	+Volume = 11163.4213
	+SHAKE stats (type/ave/delta) on step 12000
	+ 2 1.09011 2.59958e-06
	+ 4 0.945099 0
	+ 5 1.00011 9.08006e-06
	+ 6 109.47 0.000664601
	+---------------- Step 12000 ----- CPU = 31.7106 (sec) ----------------
	+TotEng = -3431.7311 KinEng = 647.9695 Temp = 299.1473
	+PotEng = -4079.7006 E_bond = 0.0273 E_angle = 1.9433
	+E_dihed = 1.8367 E_impro = 0.0000 E_vdwl = 788.9009
	+E_coul = 14587.4785 E_long = -19459.8873 Press = 28.1376
	+Volume = 10980.8138
	+SHAKE stats (type/ave/delta) on step 13000
	+ 2 1.09 1.83421e-06
	+ 4 0.944997 0
	+ 5 0.999997 8.18028e-06
	+ 6 109.47 0.000775306
	+---------------- Step 13000 ----- CPU = 34.4953 (sec) ----------------
	+TotEng = -3387.7585 KinEng = 658.0676 Temp = 303.8092
	+PotEng = -4045.8261 E_bond = 0.2250 E_angle = 3.6494
	+E_dihed = 1.0396 E_impro = 0.0000 E_vdwl = 743.6230
	+E_coul = 14668.0665 E_long = -19462.4296 Press = -382.7643
	+Volume = 10730.4027
	+SHAKE stats (type/ave/delta) on step 14000
	+ 2 1.08985 1.77394e-07
	+ 4 0.944873 0
	+ 5 0.999867 4.49842e-06
	+ 6 109.47 0.000362089
	+---------------- Step 14000 ----- CPU = 37.2845 (sec) ----------------
	+TotEng = -3354.6105 KinEng = 678.4798 Temp = 313.2329
	+PotEng = -4033.0903 E_bond = 1.4436 E_angle = 3.6907
	+E_dihed = 0.0652 E_impro = 0.0000 E_vdwl = 800.9310
	+E_coul = 14622.2069 E_long = -19461.4278 Press = 499.2205
	+Volume = 10981.1511
	+SHAKE stats (type/ave/delta) on step 15000
	+ 2 1.08996 8.43306e-07
	+ 4 0.944969 0
	+ 5 0.999968 4.46159e-06
	+ 6 109.47 0.000390196
	+---------------- Step 15000 ----- CPU = 40.1189 (sec) ----------------
	+TotEng = -3335.1763 KinEng = 641.2657 Temp = 296.0523
	+PotEng = -3976.4420 E_bond = 0.4430 E_angle = 3.6310
	+E_dihed = 1.2825 E_impro = 0.0000 E_vdwl = 758.7197
	+E_coul = 14716.9384 E_long = -19457.4566 Press = 149.4820
	+Volume = 11056.6272
	+SHAKE stats (type/ave/delta) on step 16000
	+ 2 1.08994 2.59424e-06
	+ 4 0.944953 0
	+ 5 0.999948 6.368e-06
	+ 6 109.47 0.000443174
	+---------------- Step 16000 ----- CPU = 42.9367 (sec) ----------------
	+TotEng = -3348.5365 KinEng = 645.7195 Temp = 298.1085
	+PotEng = -3994.2560 E_bond = 1.0574 E_angle = 5.3601
	+E_dihed = 0.3283 E_impro = 0.0000 E_vdwl = 712.9934
	+E_coul = 14742.8813 E_long = -19456.8765 Press = -971.6709
	+Volume = 11031.0894
	+SHAKE stats (type/ave/delta) on step 17000
	+ 2 1.08992 1.3692e-06
	+ 4 0.944928 0
	+ 5 0.999925 5.49742e-06
	+ 6 109.47 0.000432455
	+---------------- Step 17000 ----- CPU = 45.6226 (sec) ----------------
	+TotEng = -3356.9063 KinEng = 651.5455 Temp = 300.7982
	+PotEng = -4008.4518 E_bond = 0.0111 E_angle = 3.7515
	+E_dihed = 1.3631 E_impro = 0.0000 E_vdwl = 769.2681
	+E_coul = 14675.8479 E_long = -19458.6935 Press = 156.0789
	+Volume = 10978.2236
	+SHAKE stats (type/ave/delta) on step 18000
	+ 2 1.08997 1.10148e-06
	+ 4 0.944976 0
	+ 5 0.999974 6.53282e-06
	+ 6 109.47 0.000616405
	+---------------- Step 18000 ----- CPU = 48.3258 (sec) ----------------
	+TotEng = -3468.6444 KinEng = 613.0648 Temp = 283.0329
	+PotEng = -4081.7092 E_bond = 0.2618 E_angle = 5.3484
	+E_dihed = 0.3582 E_impro = 0.0000 E_vdwl = 770.3022
	+E_coul = 14601.1964 E_long = -19459.1762 Press = -95.2168
	+Volume = 10755.8585
	+SHAKE stats (type/ave/delta) on step 19000
	+ 2 1.09003 5.11003e-06
	+ 4 0.94503 0
	+ 5 1.00003 1.36426e-05
	+ 6 109.47 0.00101638
	+---------------- Step 19000 ----- CPU = 51.1740 (sec) ----------------
	+TotEng = -3343.3280 KinEng = 686.3657 Temp = 316.8736
	+PotEng = -4029.6936 E_bond = 0.8336 E_angle = 4.5757
	+E_dihed = 0.1716 E_impro = 0.0000 E_vdwl = 803.4159
	+E_coul = 14619.6202 E_long = -19458.3107 Press = 574.2245
	+Volume = 10972.2012
	+SHAKE stats (type/ave/delta) on step 20000
	+ 2 1.0901 2.58693e-06
	+ 4 0.945083 0
	+ 5 1.00009 1.01775e-05
	+ 6 109.47 0.000815342
	+---------------- Step 20000 ----- CPU = 53.8900 (sec) ----------------
	+TotEng = -3365.7533 KinEng = 667.7507 Temp = 308.2796
	+PotEng = -4033.5039 E_bond = 0.8223 E_angle = 5.9010
	+E_dihed = 2.2739 E_impro = 0.0000 E_vdwl = 790.6769
	+E_coul = 14626.7007 E_long = -19459.8788 Press = 703.1253
	+Volume = 10869.2032
	+SHAKE stats (type/ave/delta) on step 21000
	+ 2 1.08996 1.20591e-06
	+ 4 0.944965 0
	+ 5 0.999964 5.3852e-06
	+ 6 109.47 0.000500488
	+---------------- Step 21000 ----- CPU = 56.5754 (sec) ----------------
	+TotEng = -3366.7092 KinEng = 638.1340 Temp = 294.6065
	+PotEng = -4004.8433 E_bond = 1.0000 E_angle = 3.5280
	+E_dihed = 0.3870 E_impro = 0.0000 E_vdwl = 778.7685
	+E_coul = 14671.6730 E_long = -19460.1996 Press = 441.9289
	+Volume = 10928.7605
	+SHAKE stats (type/ave/delta) on step 22000
	+ 2 1.08998 2.80205e-06
	+ 4 0.944982 0
	+ 5 0.999982 4.48465e-06
	+ 6 109.47 0.000507136
	+---------------- Step 22000 ----- CPU = 59.2703 (sec) ----------------
	+TotEng = -3468.4374 KinEng = 638.2890 Temp = 294.6781
	+PotEng = -4106.7264 E_bond = 0.4968 E_angle = 4.4275
	+E_dihed = 2.5980 E_impro = 0.0000 E_vdwl = 797.1141
	+E_coul = 14550.3392 E_long = -19461.7020 Press = 59.3523
	+Volume = 10752.7457
	+SHAKE stats (type/ave/delta) on step 23000
	+ 2 1.09013 2.52278e-06
	+ 4 0.945107 0
	+ 5 1.00012 8.91879e-06
	+ 6 109.47 0.00077015
	+---------------- Step 23000 ----- CPU = 61.9889 (sec) ----------------
	+TotEng = -3435.7592 KinEng = 631.5626 Temp = 291.5727
	+PotEng = -4067.3218 E_bond = 0.7214 E_angle = 4.3701
	+E_dihed = 0.6844 E_impro = 0.0000 E_vdwl = 805.8244
	+E_coul = 14578.6922 E_long = -19457.6142 Press = 572.5981
	+Volume = 10783.4538
	+SHAKE stats (type/ave/delta) on step 24000
	+ 2 1.09003 2.58117e-06
	+ 4 0.94503 0
	+ 5 1.00003 6.56793e-06
	+ 6 109.47 0.000549671
	+---------------- Step 24000 ----- CPU = 64.6486 (sec) ----------------
	+TotEng = -3372.2991 KinEng = 645.6266 Temp = 298.0656
	+PotEng = -4017.9257 E_bond = 1.2082 E_angle = 7.4418
	+E_dihed = 0.3331 E_impro = 0.0000 E_vdwl = 771.2964
	+E_coul = 14662.2438 E_long = -19460.4489 Press = -21.5564
	+Volume = 11072.4599
	+SHAKE stats (type/ave/delta) on step 25000
	+ 2 1.09012 2.09489e-06
	+ 4 0.945098 0
	+ 5 1.00011 1.18377e-05
	+ 6 109.47 0.00143318
	+---------------- Step 25000 ----- CPU = 67.2037 (sec) ----------------
	+TotEng = -3335.8979 KinEng = 669.7432 Temp = 309.1995
	+PotEng = -4005.6411 E_bond = 0.1217 E_angle = 4.0858
	+E_dihed = 0.1767 E_impro = 0.0000 E_vdwl = 712.5505
	+E_coul = 14733.0772 E_long = -19455.6530 Press = -987.8143
	+Volume = 11074.0277
	+SHAKE stats (type/ave/delta) on step 26000
	+ 2 1.09003 1.3376e-06
	+ 4 0.94503 1.11022e-15
	+ 5 1.00003 4.65522e-06
	+ 6 109.47 0.000418445
	+---------------- Step 26000 ----- CPU = 69.8037 (sec) ----------------
	+TotEng = -3347.9772 KinEng = 647.2756 Temp = 298.8269
	+PotEng = -3995.2528 E_bond = 4.1809 E_angle = 4.6999
	+E_dihed = 1.1877 E_impro = 0.0000 E_vdwl = 768.8518
	+E_coul = 14684.4898 E_long = -19458.6628 Press = -562.6427
	+Volume = 11312.8216
	+SHAKE stats (type/ave/delta) on step 27000
	+ 2 1.08985 1.34596e-06
	+ 4 0.944873 1.22125e-15
	+ 5 0.999866 4.9645e-06
	+ 6 109.47 0.000493273
	+---------------- Step 27000 ----- CPU = 72.4560 (sec) ----------------
	+TotEng = -3442.1071 KinEng = 642.7423 Temp = 296.7340
	+PotEng = -4084.8494 E_bond = 0.7242 E_angle = 3.7015
	+E_dihed = 2.4393 E_impro = 0.0000 E_vdwl = 767.3056
	+E_coul = 14600.7542 E_long = -19459.7742 Press = -353.9820
	+Volume = 10945.7686
	+SHAKE stats (type/ave/delta) on step 28000
	+ 2 1.09001 4.50414e-06
	+ 4 0.945007 0
	+ 5 1.00001 1.09243e-05
	+ 6 109.47 0.000935067
	+---------------- Step 28000 ----- CPU = 75.1069 (sec) ----------------
	+TotEng = -3407.1561 KinEng = 630.3013 Temp = 290.9904
	+PotEng = -4037.4574 E_bond = 0.9591 E_angle = 3.8930
	+E_dihed = 0.1873 E_impro = 0.0000 E_vdwl = 799.5770
	+E_coul = 14617.6712 E_long = -19459.7449 Press = 718.5693
	+Volume = 10775.9052
	+SHAKE stats (type/ave/delta) on step 29000
	+ 2 1.09011 3.62794e-06
	+ 4 0.94509 0
	+ 5 1.0001 9.33571e-06
	+ 6 109.47 0.000677831
	+---------------- Step 29000 ----- CPU = 77.8751 (sec) ----------------
	+TotEng = -3338.0746 KinEng = 662.0759 Temp = 305.6597
	+PotEng = -4000.1504 E_bond = 1.0800 E_angle = 4.9436
	+E_dihed = 0.1952 E_impro = 0.0000 E_vdwl = 701.4060
	+E_coul = 14752.3177 E_long = -19460.0929 Press = -1077.7726
	+Volume = 10953.5820
	+SHAKE stats (type/ave/delta) on step 30000
	+ 2 1.08992 2.17608e-06
	+ 4 0.94493 0
	+ 5 0.999925 8.28655e-06
	+ 6 109.47 0.000828979
	+---------------- Step 30000 ----- CPU = 80.6369 (sec) ----------------
	+TotEng = -3377.6715 KinEng = 664.7482 Temp = 306.8934
	+PotEng = -4042.4197 E_bond = 1.0688 E_angle = 6.1364
	+E_dihed = 1.6290 E_impro = 0.0000 E_vdwl = 739.8880
	+E_coul = 14667.9889 E_long = -19459.1308 Press = -686.8925
	+Volume = 11020.7940
	+SHAKE stats (type/ave/delta) on step 31000
	+ 2 1.08994 4.06887e-07
	+ 4 0.944945 0
	+ 5 0.999942 4.97605e-06
	+ 6 109.47 0.000482166
	+---------------- Step 31000 ----- CPU = 83.3350 (sec) ----------------
	+TotEng = -3402.6346 KinEng = 655.3352 Temp = 302.5478
	+PotEng = -4057.9698 E_bond = 0.3119 E_angle = 5.6852
	+E_dihed = 0.7224 E_impro = 0.0000 E_vdwl = 728.0504
	+E_coul = 14665.6667 E_long = -19458.4064 Press = -1572.0479
	+Volume = 11236.6005
	+SHAKE stats (type/ave/delta) on step 32000
	+ 2 1.09016 1.44671e-06
	+ 4 0.945137 0
	+ 5 1.00015 4.70134e-06
	+ 6 109.47 0.00045678
	+---------------- Step 32000 ----- CPU = 85.9629 (sec) ----------------
	+TotEng = -3428.1818 KinEng = 648.1793 Temp = 299.2441
	+PotEng = -4076.3611 E_bond = 0.9152 E_angle = 2.6053
	+E_dihed = 0.2064 E_impro = 0.0000 E_vdwl = 800.1271
	+E_coul = 14578.4717 E_long = -19458.6868 Press = -176.9094
	+Volume = 11058.5461
	+SHAKE stats (type/ave/delta) on step 33000
	+ 2 1.09005 1.26356e-06
	+ 4 0.945048 0
	+ 5 1.00005 5.44693e-06
	+ 6 109.47 0.000528968
	+---------------- Step 33000 ----- CPU = 88.6726 (sec) ----------------
	+TotEng = -3431.2781 KinEng = 653.6342 Temp = 301.7625
	+PotEng = -4084.9122 E_bond = 0.8547 E_angle = 3.5956
	+E_dihed = 0.6765 E_impro = 0.0000 E_vdwl = 842.5959
	+E_coul = 14527.2755 E_long = -19459.9105 Press = 1516.7569
	+Volume = 10662.7269
	+SHAKE stats (type/ave/delta) on step 34000
	+ 2 1.08996 6.12058e-06
	+ 4 0.944966 0
	+ 5 0.999966 1.08947e-05
	+ 6 109.47 0.00103035
	+---------------- Step 34000 ----- CPU = 91.4547 (sec) ----------------
	+TotEng = -3383.3754 KinEng = 661.4804 Temp = 305.3848
	+PotEng = -4044.8558 E_bond = 0.1509 E_angle = 4.8309
	+E_dihed = 1.0020 E_impro = 0.0000 E_vdwl = 757.3784
	+E_coul = 14653.7528 E_long = -19461.9708 Press = -56.3195
	+Volume = 10882.2022
	+SHAKE stats (type/ave/delta) on step 35000
	+ 2 1.08995 1.23618e-06
	+ 4 0.944955 0
	+ 5 0.999953 4.99932e-06
	+ 6 109.47 0.000415634
	+---------------- Step 35000 ----- CPU = 94.0986 (sec) ----------------
	+TotEng = -3370.2061 KinEng = 655.0090 Temp = 302.3972
	+PotEng = -4025.2151 E_bond = 0.6891 E_angle = 6.9487
	+E_dihed = 0.6480 E_impro = 0.0000 E_vdwl = 778.2936
	+E_coul = 14648.5235 E_long = -19460.3180 Press = 314.5170
	+Volume = 10969.0317
	+SHAKE stats (type/ave/delta) on step 36000
	+ 2 1.09006 2.37901e-06
	+ 4 0.94505 0
	+ 5 1.00005 9.26398e-06
	+ 6 109.47 0.00111314
	+---------------- Step 36000 ----- CPU = 96.7416 (sec) ----------------
	+TotEng = -3370.8913 KinEng = 634.7677 Temp = 293.0524
	+PotEng = -4005.6590 E_bond = 0.1077 E_angle = 8.8680
	+E_dihed = 0.4974 E_impro = 0.0000 E_vdwl = 734.7716
	+E_coul = 14707.3179 E_long = -19457.2216 Press = -896.1274
	+Volume = 11159.3180
	+SHAKE stats (type/ave/delta) on step 37000
	+ 2 1.08999 5.02833e-06
	+ 4 0.944993 0
	+ 5 0.999993 8.35116e-06
	+ 6 109.47 0.000701332
	+---------------- Step 37000 ----- CPU = 99.3614 (sec) ----------------
	+TotEng = -3352.2945 KinEng = 635.1651 Temp = 293.2359
	+PotEng = -3987.4595 E_bond = 0.0403 E_angle = 5.2808
	+E_dihed = 0.5921 E_impro = 0.0000 E_vdwl = 789.3409
	+E_coul = 14677.6801 E_long = -19460.3938 Press = 1057.3684
	+Volume = 10664.9370
	+SHAKE stats (type/ave/delta) on step 38000
	+ 2 1.09003 3.94995e-06
	+ 4 0.945028 0
	+ 5 1.00003 1.51754e-05
	+ 6 109.47 0.00102413
	+---------------- Step 38000 ----- CPU = 102.1049 (sec) ----------------
	+TotEng = -3385.3221 KinEng = 664.8906 Temp = 306.9592
	+PotEng = -4050.2127 E_bond = 0.1848 E_angle = 6.0440
	+E_dihed = 0.7307 E_impro = 0.0000 E_vdwl = 813.5776
	+E_coul = 14587.8381 E_long = -19458.5878 Press = 783.2826
	+Volume = 10880.3770
	+SHAKE stats (type/ave/delta) on step 39000
	+ 2 1.09 1.47559e-06
	+ 4 0.945 0
	+ 5 1 6.65762e-06
	+ 6 109.47 0.000622746
	+---------------- Step 39000 ----- CPU = 104.7857 (sec) ----------------
	+TotEng = -3432.9995 KinEng = 658.8085 Temp = 304.1513
	+PotEng = -4091.8080 E_bond = 0.0859 E_angle = 3.4368
	+E_dihed = 1.2156 E_impro = 0.0000 E_vdwl = 767.5992
	+E_coul = 14595.8603 E_long = -19460.0058 Press = -401.9304
	+Volume = 10909.1133
	+SHAKE stats (type/ave/delta) on step 40000
	+ 2 1.08998 1.14431e-05
	+ 4 0.944981 0
	+ 5 0.99998 1.80032e-05
	+ 6 109.47 0.00189557
	+---------------- Step 40000 ----- CPU = 107.4176 (sec) ----------------
	+TotEng = -3390.6367 KinEng = 619.4983 Temp = 286.0030
	+PotEng = -4010.1350 E_bond = 0.1729 E_angle = 6.5083
	+E_dihed = 1.5484 E_impro = 0.0000 E_vdwl = 750.3972
	+E_coul = 14689.9483 E_long = -19458.7101 Press = -386.5781
	+Volume = 11021.6682
	+SHAKE stats (type/ave/delta) on step 41000
	+ 2 1.0901 1.45817e-06
	+ 4 0.94509 0
	+ 5 1.0001 4.08037e-06
	+ 6 109.47 0.000465284
	+---------------- Step 41000 ----- CPU = 110.3193 (sec) ----------------
	+TotEng = -3382.5589 KinEng = 673.4930 Temp = 310.9306
	+PotEng = -4056.0519 E_bond = 1.5141 E_angle = 8.2441
	+E_dihed = 0.3465 E_impro = 0.0000 E_vdwl = 787.7267
	+E_coul = 14603.5744 E_long = -19457.4577 Press = 138.3198
	+Volume = 10825.3092
	+SHAKE stats (type/ave/delta) on step 42000
	+ 2 1.09007 2.34079e-06
	+ 4 0.945064 0
	+ 5 1.00007 8.13794e-06
	+ 6 109.47 0.000540887
	+---------------- Step 42000 ----- CPU = 113.0254 (sec) ----------------
	+TotEng = -3430.9403 KinEng = 623.3308 Temp = 287.7724
	+PotEng = -4054.2711 E_bond = 0.0667 E_angle = 5.2219
	+E_dihed = 0.2314 E_impro = 0.0000 E_vdwl = 722.1525
	+E_coul = 14677.1788 E_long = -19459.1224 Press = -1390.0730
	+Volume = 11122.5268
	+SHAKE stats (type/ave/delta) on step 43000
	+ 2 1.09006 1.20007e-06
	+ 4 0.94505 0
	+ 5 1.00005 5.43429e-06
	+ 6 109.47 0.000423773
	+---------------- Step 43000 ----- CPU = 115.6519 (sec) ----------------
	+TotEng = -3377.3897 KinEng = 672.9942 Temp = 310.7004
	+PotEng = -4050.3839 E_bond = 0.6672 E_angle = 3.5586
	+E_dihed = 0.3698 E_impro = 0.0000 E_vdwl = 793.2172
	+E_coul = 14608.8140 E_long = -19457.0108 Press = 583.0815
	+Volume = 10689.8141
	+SHAKE stats (type/ave/delta) on step 44000
	+ 2 1.08989 3.56915e-07
	+ 4 0.944901 0
	+ 5 0.999896 3.74347e-06
	+ 6 109.47 0.000349304
	+---------------- Step 44000 ----- CPU = 118.3158 (sec) ----------------
	+TotEng = -3439.8148 KinEng = 622.0235 Temp = 287.1688
	+PotEng = -4061.8383 E_bond = 2.6072 E_angle = 3.6429
	+E_dihed = 0.1781 E_impro = 0.0000 E_vdwl = 782.4489
	+E_coul = 14608.1907 E_long = -19458.9060 Press = -507.8767
	+Volume = 10997.8569
	+SHAKE stats (type/ave/delta) on step 45000
	+ 2 1.09006 6.58358e-07
	+ 4 0.94505 0
	+ 5 1.00005 5.23162e-06
	+ 6 109.47 0.000426945
	+---------------- Step 45000 ----- CPU = 121.0589 (sec) ----------------
	+TotEng = -3338.9585 KinEng = 673.5168 Temp = 310.9417
	+PotEng = -4012.4753 E_bond = 0.9605 E_angle = 5.7651
	+E_dihed = 0.3545 E_impro = 0.0000 E_vdwl = 733.2167
	+E_coul = 14705.4500 E_long = -19458.2221 Press = -673.3425
	+Volume = 10959.0180
	+SHAKE stats (type/ave/delta) on step 46000
	+ 2 1.09 1.35911e-06
	+ 4 0.945004 0
	+ 5 1 5.67245e-06
	+ 6 109.47 0.000500321
	+---------------- Step 46000 ----- CPU = 123.7550 (sec) ----------------
	+TotEng = -3349.9303 KinEng = 654.1372 Temp = 301.9947
	+PotEng = -4004.0675 E_bond = 0.0150 E_angle = 8.3109
	+E_dihed = 0.3168 E_impro = 0.0000 E_vdwl = 698.6464
	+E_coul = 14745.8759 E_long = -19457.2325 Press = -985.1000
	+Volume = 10832.9233
	+SHAKE stats (type/ave/delta) on step 47000
	+ 2 1.08993 1.91408e-06
	+ 4 0.944937 0
	+ 5 0.999935 8.50142e-06
	+ 6 109.47 0.000954052
	+---------------- Step 47000 ----- CPU = 126.4448 (sec) ----------------
	+TotEng = -3420.9982 KinEng = 630.0723 Temp = 290.8847
	+PotEng = -4051.0704 E_bond = 0.5397 E_angle = 5.1748
	+E_dihed = 0.6167 E_impro = 0.0000 E_vdwl = 777.1187
	+E_coul = 14625.3807 E_long = -19459.9009 Press = -157.9330
	+Volume = 10986.8962
	+SHAKE stats (type/ave/delta) on step 48000
	+ 2 1.08996 8.81428e-08
	+ 4 0.944965 0
	+ 5 0.999963 4.51948e-06
	+ 6 109.47 0.000355078
	+---------------- Step 48000 ----- CPU = 129.0937 (sec) ----------------
	+TotEng = -3427.8287 KinEng = 644.9928 Temp = 297.7730
	+PotEng = -4072.8215 E_bond = 0.7322 E_angle = 3.9814
	+E_dihed = 0.3030 E_impro = 0.0000 E_vdwl = 808.0235
	+E_coul = 14572.3507 E_long = -19458.2123 Press = 237.0890
	+Volume = 11089.5102
	+SHAKE stats (type/ave/delta) on step 49000
	+ 2 1.09004 2.11432e-06
	+ 4 0.945034 0
	+ 5 1.00004 1.21115e-05
	+ 6 109.47 0.00154346
	+---------------- Step 49000 ----- CPU = 131.7597 (sec) ----------------
	+TotEng = -3390.6116 KinEng = 653.1301 Temp = 301.5297
	+PotEng = -4043.7416 E_bond = 1.0047 E_angle = 3.4289
	+E_dihed = 0.0804 E_impro = 0.0000 E_vdwl = 810.3710
	+E_coul = 14599.4281 E_long = -19458.0548 Press = 651.7026
	+Volume = 11014.2427
	+SHAKE stats (type/ave/delta) on step 50000
	+ 2 1.09003 1.25268e-06
	+ 4 0.945024 0
	+ 5 1.00003 5.04659e-06
	+ 6 109.47 0.000502674
	+---------------- Step 50000 ----- CPU = 134.3767 (sec) ----------------
	+TotEng = -3422.3507 KinEng = 666.6946 Temp = 307.7920
	+PotEng = -4089.0453 E_bond = 0.7877 E_angle = 3.1649
	+E_dihed = 0.2278 E_impro = 0.0000 E_vdwl = 811.9928
	+E_coul = 14556.0996 E_long = -19461.3180 Press = 662.6054
	+Volume = 10699.2273
	+SHAKE stats (type/ave/delta) on step 51000
	+ 2 1.09007 1.52039e-06
	+ 4 0.945064 0
	+ 5 1.00007 4.79124e-06
	+ 6 109.47 0.000504073
	+---------------- Step 51000 ----- CPU = 137.1281 (sec) ----------------
	+TotEng = -3408.4805 KinEng = 674.9501 Temp = 311.6033
	+PotEng = -4083.4306 E_bond = 0.3330 E_angle = 1.9537
	+E_dihed = 1.6797 E_impro = 0.0000 E_vdwl = 770.8063
	+E_coul = 14601.9025 E_long = -19460.1059 Press = 6.0304
	+Volume = 10691.4561
	+SHAKE stats (type/ave/delta) on step 52000
	+ 2 1.08982 3.82363e-06
	+ 4 0.944848 0
	+ 5 0.999838 1.13329e-05
	+ 6 109.47 0.00107426
	+---------------- Step 52000 ----- CPU = 139.8759 (sec) ----------------
	+TotEng = -3405.8461 KinEng = 661.0572 Temp = 305.1895
	+PotEng = -4066.9033 E_bond = 0.1311 E_angle = 2.1691
	+E_dihed = 1.1920 E_impro = 0.0000 E_vdwl = 876.6274
	+E_coul = 14507.6850 E_long = -19454.7079 Press = 1672.1512
	+Volume = 10969.8614
	+SHAKE stats (type/ave/delta) on step 53000
	+ 2 1.08992 3.06617e-07
	+ 4 0.944928 0
	+ 5 0.999925 5.61004e-06
	+ 6 109.47 0.000452829
	+---------------- Step 53000 ----- CPU = 142.7074 (sec) ----------------
	+TotEng = -3390.9950 KinEng = 655.9904 Temp = 302.8502
	+PotEng = -4046.9853 E_bond = 1.9612 E_angle = 2.4054
	+E_dihed = 0.3962 E_impro = 0.0000 E_vdwl = 765.8929
	+E_coul = 14641.8036 E_long = -19459.4446 Press = -103.0180
	+Volume = 10961.2734
	+SHAKE stats (type/ave/delta) on step 54000
	+ 2 1.0899 7.5935e-07
	+ 4 0.944914 2.44249e-15
	+ 5 0.999911 8.47221e-06
	+ 6 109.47 0.000562613
	+---------------- Step 54000 ----- CPU = 145.4623 (sec) ----------------
	+TotEng = -3432.3089 KinEng = 637.8781 Temp = 294.4884
	+PotEng = -4070.1870 E_bond = 0.3845 E_angle = 2.6992
	+E_dihed = 1.0127 E_impro = 0.0000 E_vdwl = 768.1502
	+E_coul = 14620.0334 E_long = -19462.4671 Press = -126.7462
	+Volume = 10847.6506
	+SHAKE stats (type/ave/delta) on step 55000
	+ 2 1.09009 9.18221e-07
	+ 4 0.945081 0
	+ 5 1.00009 6.38751e-06
	+ 6 109.47 0.00060746
	+---------------- Step 55000 ----- CPU = 148.2248 (sec) ----------------
	+TotEng = -3391.2283 KinEng = 647.2591 Temp = 298.8193
	+PotEng = -4038.4874 E_bond = 0.6519 E_angle = 2.4592
	+E_dihed = 0.6368 E_impro = 0.0000 E_vdwl = 771.0200
	+E_coul = 14642.4995 E_long = -19455.7549 Press = -97.3754
	+Volume = 10997.7122
	+SHAKE stats (type/ave/delta) on step 56000
	+ 2 1.0899 1.06346e-06
	+ 4 0.94491 1.11022e-15
	+ 5 0.999905 8.88047e-06
	+ 6 109.47 0.000867692
	+---------------- Step 56000 ----- CPU = 151.0550 (sec) ----------------
	+TotEng = -3350.5277 KinEng = 641.3803 Temp = 296.1052
	+PotEng = -3991.9080 E_bond = 0.6943 E_angle = 3.4655
	+E_dihed = 1.3776 E_impro = 0.0000 E_vdwl = 695.4608
	+E_coul = 14764.7437 E_long = -19457.6499 Press = -1075.3121
	+Volume = 10911.1866
	+SHAKE stats (type/ave/delta) on step 57000
	+ 2 1.09011 2.96633e-07
	+ 4 0.945099 0
	+ 5 1.0001 5.89082e-06
	+ 6 109.47 0.000502075
	+---------------- Step 57000 ----- CPU = 153.8729 (sec) ----------------
	+TotEng = -3412.6143 KinEng = 649.0586 Temp = 299.6501
	+PotEng = -4061.6730 E_bond = 1.0119 E_angle = 3.3596
	+E_dihed = 1.2256 E_impro = 0.0000 E_vdwl = 818.4621
	+E_coul = 14573.5635 E_long = -19459.2957 Press = 1320.7006
	+Volume = 10710.1229
	+SHAKE stats (type/ave/delta) on step 58000
	+ 2 1.09 8.99961e-07
	+ 4 0.945 0
	+ 5 1 7.93646e-06
	+ 6 109.47 0.00077287
	+---------------- Step 58000 ----- CPU = 156.5758 (sec) ----------------
	+TotEng = -3407.9070 KinEng = 646.2329 Temp = 298.3455
	+PotEng = -4054.1399 E_bond = 0.4798 E_angle = 2.0903
	+E_dihed = 1.1573 E_impro = 0.0000 E_vdwl = 820.7654
	+E_coul = 14576.9985 E_long = -19455.6312 Press = 444.7515
	+Volume = 11102.8814
	+SHAKE stats (type/ave/delta) on step 59000
	+ 2 1.08992 7.62551e-07
	+ 4 0.944928 0
	+ 5 0.999924 5.98249e-06
	+ 6 109.47 0.000445307
	+---------------- Step 59000 ----- CPU = 159.2558 (sec) ----------------
	+TotEng = -3360.8839 KinEng = 666.8346 Temp = 307.8567
	+PotEng = -4027.7185 E_bond = 0.2559 E_angle = 3.5862
	+E_dihed = 0.5527 E_impro = 0.0000 E_vdwl = 768.4241
	+E_coul = 14659.4381 E_long = -19459.9756 Press = 248.9997
	+Volume = 10859.5926
	+SHAKE stats (type/ave/delta) on step 60000
	+ 2 1.09007 1.49404e-06
	+ 4 0.945061 0
	+ 5 1.00007 7.89032e-06
	+ 6 109.47 0.000614331
	+---------------- Step 60000 ----- CPU = 161.9499 (sec) ----------------
	+TotEng = -3397.4792 KinEng = 636.6237 Temp = 293.9093
	+PotEng = -4034.1029 E_bond = 0.9713 E_angle = 2.5410
	+E_dihed = 0.9201 E_impro = 0.0000 E_vdwl = 750.4538
	+E_coul = 14668.7225 E_long = -19457.7116 Press = -482.6223
	+Volume = 10960.8867
	+SHAKE stats (type/ave/delta) on step 61000
	+ 2 1.09003 7.34045e-07
	+ 4 0.945023 0
	+ 5 1.00002 9.29722e-06
	+ 6 109.47 0.000808691
	+---------------- Step 61000 ----- CPU = 164.6756 (sec) ----------------
	+TotEng = -3444.3066 KinEng = 660.1305 Temp = 304.7616
	+PotEng = -4104.4371 E_bond = 0.5102 E_angle = 4.7757
	+E_dihed = 0.7222 E_impro = 0.0000 E_vdwl = 814.6256
	+E_coul = 14535.0836 E_long = -19460.1543 Press = 275.1103
	+Volume = 10856.0220
	+SHAKE stats (type/ave/delta) on step 62000
	+ 2 1.08997 3.50849e-07
	+ 4 0.94497 0
	+ 5 0.999969 3.94895e-06
	+ 6 109.47 0.000394698
	+---------------- Step 62000 ----- CPU = 167.3177 (sec) ----------------
	+TotEng = -3437.5324 KinEng = 659.2253 Temp = 304.3437
	+PotEng = -4096.7577 E_bond = 0.1073 E_angle = 2.6928
	+E_dihed = 0.1589 E_impro = 0.0000 E_vdwl = 771.0818
	+E_coul = 14587.9480 E_long = -19458.7464 Press = -504.2616
	+Volume = 10980.0594
	+SHAKE stats (type/ave/delta) on step 63000
	+ 2 1.09014 8.77807e-07
	+ 4 0.945117 0
	+ 5 1.00012 4.53017e-06
	+ 6 109.47 0.000453072
	+---------------- Step 63000 ----- CPU = 170.1821 (sec) ----------------
	+TotEng = -3379.8386 KinEng = 663.3049 Temp = 306.2271
	+PotEng = -4043.1435 E_bond = 0.4330 E_angle = 3.4575
	+E_dihed = 0.4394 E_impro = 0.0000 E_vdwl = 764.4932
	+E_coul = 14646.0429 E_long = -19458.0094 Press = 39.6192
	+Volume = 10966.6727
	+SHAKE stats (type/ave/delta) on step 64000
	+ 2 1.09 1.02016e-06
	+ 4 0.945001 0
	+ 5 1 7.40375e-06
	+ 6 109.47 0.000605011
	+---------------- Step 64000 ----- CPU = 172.8170 (sec) ----------------
	+TotEng = -3468.7329 KinEng = 626.8375 Temp = 289.3913
	+PotEng = -4095.5704 E_bond = 0.6248 E_angle = 3.1303
	+E_dihed = 0.5752 E_impro = 0.0000 E_vdwl = 792.8131
	+E_coul = 14567.9861 E_long = -19460.7000 Press = -130.7402
	+Volume = 11016.2562
	+SHAKE stats (type/ave/delta) on step 65000
	+ 2 1.08995 4.82807e-07
	+ 4 0.94496 0
	+ 5 0.999958 4.49315e-06
	+ 6 109.47 0.000372128
	+---------------- Step 65000 ----- CPU = 175.4389 (sec) ----------------
	+TotEng = -3351.0960 KinEng = 645.4367 Temp = 297.9780
	+PotEng = -3996.5327 E_bond = 0.7917 E_angle = 3.2885
	+E_dihed = 0.1440 E_impro = 0.0000 E_vdwl = 754.7785
	+E_coul = 14703.2534 E_long = -19458.7889 Press = -481.2550
	+Volume = 11309.6533
	+SHAKE stats (type/ave/delta) on step 66000
	+ 2 1.08995 2.82592e-07
	+ 4 0.94496 0
	+ 5 0.999958 4.03856e-06
	+ 6 109.47 0.000384605
	+---------------- Step 66000 ----- CPU = 178.0649 (sec) ----------------
	+TotEng = -3411.8153 KinEng = 635.0405 Temp = 293.1783
	+PotEng = -4046.8558 E_bond = 0.6266 E_angle = 2.2871
	+E_dihed = 1.0378 E_impro = 0.0000 E_vdwl = 733.2316
	+E_coul = 14676.3512 E_long = -19460.3902 Press = -753.8360
	+Volume = 10944.8827
	+SHAKE stats (type/ave/delta) on step 67000
	+ 2 1.09 1.41721e-06
	+ 4 0.945004 0
	+ 5 1.00001 9.4284e-06
	+ 6 109.47 0.000966218
	+---------------- Step 67000 ----- CPU = 180.7168 (sec) ----------------
	+TotEng = -3393.9355 KinEng = 631.7179 Temp = 291.6444
	+PotEng = -4025.6534 E_bond = 0.5230 E_angle = 4.2285
	+E_dihed = 0.0916 E_impro = 0.0000 E_vdwl = 734.5885
	+E_coul = 14690.5741 E_long = -19455.6591 Press = -710.2930
	+Volume = 11108.1851
	+SHAKE stats (type/ave/delta) on step 68000
	+ 2 1.08999 2.23116e-07
	+ 4 0.944994 0
	+ 5 0.999994 4.31343e-06
	+ 6 109.47 0.000380755
	+---------------- Step 68000 ----- CPU = 183.3590 (sec) ----------------
	+TotEng = -3433.4486 KinEng = 648.4864 Temp = 299.3859
	+PotEng = -4081.9349 E_bond = 0.4837 E_angle = 5.0039
	+E_dihed = 1.4502 E_impro = 0.0000 E_vdwl = 818.4898
	+E_coul = 14551.0334 E_long = -19458.3958 Press = 786.2582
	+Volume = 10830.4148
	+SHAKE stats (type/ave/delta) on step 69000
	+ 2 1.0901 3.32442e-07
	+ 4 0.945088 0
	+ 5 1.00009 5.06329e-06
	+ 6 109.47 0.000424088
	+---------------- Step 69000 ----- CPU = 186.0169 (sec) ----------------
	+TotEng = -3342.4247 KinEng = 683.9938 Temp = 315.7785
	+PotEng = -4026.4185 E_bond = 0.2021 E_angle = 2.4549
	+E_dihed = 0.3790 E_impro = 0.0000 E_vdwl = 741.3106
	+E_coul = 14690.8929 E_long = -19461.6579 Press = -577.7237
	+Volume = 11100.3001
	+SHAKE stats (type/ave/delta) on step 70000
	+ 2 1.08997 1.02612e-06
	+ 4 0.944972 0
	+ 5 0.999971 1.27622e-05
	+ 6 109.47 0.000636854
	+---------------- Step 70000 ----- CPU = 188.6958 (sec) ----------------
	+TotEng = -3427.2452 KinEng = 630.9745 Temp = 291.3012
	+PotEng = -4058.2198 E_bond = 0.2236 E_angle = 2.6014
	+E_dihed = 2.4355 E_impro = 0.0000 E_vdwl = 755.7102
	+E_coul = 14640.0891 E_long = -19459.2795 Press = -399.5381
	+Volume = 10969.6348
	+SHAKE stats (type/ave/delta) on step 71000
	+ 2 1.09003 5.98818e-06
	+ 4 0.94503 0
	+ 5 1.00003 1.28871e-05
	+ 6 109.47 0.0011747
	+---------------- Step 71000 ----- CPU = 191.3351 (sec) ----------------
	+TotEng = -3330.0140 KinEng = 674.1532 Temp = 311.2354
	+PotEng = -4004.1671 E_bond = 1.2779 E_angle = 4.3010
	+E_dihed = 0.4260 E_impro = 0.0000 E_vdwl = 806.0558
	+E_coul = 14643.4697 E_long = -19459.6974 Press = 972.0568
	+Volume = 10890.4047
	+SHAKE stats (type/ave/delta) on step 72000
	+ 2 1.0899 1.25745e-06
	+ 4 0.944918 0
	+ 5 0.999912 1.18243e-05
	+ 6 109.47 0.000854952
	+---------------- Step 72000 ----- CPU = 194.0049 (sec) ----------------
	+TotEng = -3334.4208 KinEng = 671.4631 Temp = 309.9935
	+PotEng = -4005.8839 E_bond = 1.0561 E_angle = 2.1611
	+E_dihed = 0.7649 E_impro = 0.0000 E_vdwl = 768.7029
	+E_coul = 14680.4182 E_long = -19458.9871 Press = 210.0814
	+Volume = 11020.5229
	+SHAKE stats (type/ave/delta) on step 73000
	+ 2 1.09 1.15413e-06
	+ 4 0.944998 0
	+ 5 0.999998 6.78534e-06
	+ 6 109.47 0.000625042
	+---------------- Step 73000 ----- CPU = 196.7493 (sec) ----------------
	+TotEng = -3306.2477 KinEng = 661.0633 Temp = 305.1923
	+PotEng = -3967.3110 E_bond = 0.6998 E_angle = 2.9930
	+E_dihed = 0.1954 E_impro = 0.0000 E_vdwl = 788.3523
	+E_coul = 14698.2799 E_long = -19457.8314 Press = 680.6216
	+Volume = 11101.0239
	+SHAKE stats (type/ave/delta) on step 74000
	+ 2 1.09002 3.5375e-08
	+ 4 0.945015 0
	+ 5 1.00002 3.8774e-06
	+ 6 109.47 0.000374386
	+---------------- Step 74000 ----- CPU = 199.4110 (sec) ----------------
	+TotEng = -3351.8701 KinEng = 641.5273 Temp = 296.1731
	+PotEng = -3993.3974 E_bond = 1.2601 E_angle = 3.1981
	+E_dihed = 1.7429 E_impro = 0.0000 E_vdwl = 788.0484
	+E_coul = 14670.8639 E_long = -19458.5107 Press = 606.6842
	+Volume = 11002.2059
	+SHAKE stats (type/ave/delta) on step 75000
	+ 2 1.08986 1.56406e-07
	+ 4 0.944883 0
	+ 5 0.999877 4.14398e-06
	+ 6 109.47 0.000422007
	+---------------- Step 75000 ----- CPU = 202.0696 (sec) ----------------
	+TotEng = -3383.4974 KinEng = 651.2223 Temp = 300.6490
	+PotEng = -4034.7197 E_bond = 0.3986 E_angle = 3.5474
	+E_dihed = 0.3780 E_impro = 0.0000 E_vdwl = 819.7544
	+E_coul = 14600.6155 E_long = -19459.4136 Press = 893.8374
	+Volume = 11010.5254
	+SHAKE stats (type/ave/delta) on step 76000
	+ 2 1.08989 2.2109e-07
	+ 4 0.944907 0
	+ 5 0.999902 4.29654e-06
	+ 6 109.47 0.000369592
	+---------------- Step 76000 ----- CPU = 204.8585 (sec) ----------------
	+TotEng = -3372.2179 KinEng = 659.7366 Temp = 304.5798
	+PotEng = -4031.9545 E_bond = 0.2062 E_angle = 2.9332
	+E_dihed = 1.6814 E_impro = 0.0000 E_vdwl = 820.2720
	+E_coul = 14601.9910 E_long = -19459.0383 Press = 1191.3049
	+Volume = 10854.5495
	+SHAKE stats (type/ave/delta) on step 77000
	+ 2 1.09 8.68376e-07
	+ 4 0.944998 0
	+ 5 0.999998 5.12669e-06
	+ 6 109.47 0.000387082
	+---------------- Step 77000 ----- CPU = 207.5451 (sec) ----------------
	+TotEng = -3390.1550 KinEng = 658.7502 Temp = 304.1244
	+PotEng = -4048.9053 E_bond = 0.2839 E_angle = 2.9879
	+E_dihed = 0.0872 E_impro = 0.0000 E_vdwl = 804.7621
	+E_coul = 14605.0167 E_long = -19462.0430 Press = 485.1156
	+Volume = 11038.3380
	+SHAKE stats (type/ave/delta) on step 78000
	+ 2 1.09005 5.76131e-07
	+ 4 0.945044 0
	+ 5 1.00005 5.22773e-06
	+ 6 109.47 0.000582824
	+---------------- Step 78000 ----- CPU = 210.1990 (sec) ----------------
	+TotEng = -3400.3956 KinEng = 650.8763 Temp = 300.4892
	+PotEng = -4051.2719 E_bond = 2.1443 E_angle = 6.1000
	+E_dihed = 0.6808 E_impro = 0.0000 E_vdwl = 747.3531
	+E_coul = 14652.1032 E_long = -19459.6534 Press = -432.6491
	+Volume = 10915.0422
	+SHAKE stats (type/ave/delta) on step 79000
	+ 2 1.09012 2.76873e-06
	+ 4 0.945101 0
	+ 5 1.00011 1.44355e-05
	+ 6 109.47 0.00140685
	+---------------- Step 79000 ----- CPU = 212.8608 (sec) ----------------
	+TotEng = -3385.3193 KinEng = 648.8217 Temp = 299.5407
	+PotEng = -4034.1409 E_bond = 0.8001 E_angle = 3.2470
	+E_dihed = 1.2009 E_impro = 0.0000 E_vdwl = 795.0486
	+E_coul = 14622.6704 E_long = -19457.1080 Press = 672.2626
	+Volume = 10894.1284
	+SHAKE stats (type/ave/delta) on step 80000
	+ 2 1.08996 9.47757e-07
	+ 4 0.944966 0
	+ 5 0.999964 5.81651e-06
	+ 6 109.47 0.000417011
	+---------------- Step 80000 ----- CPU = 215.5819 (sec) ----------------
	+TotEng = -3352.5966 KinEng = 660.0670 Temp = 304.7323
	+PotEng = -4012.6636 E_bond = 0.1156 E_angle = 1.8494
	+E_dihed = 0.7007 E_impro = 0.0000 E_vdwl = 724.7923
	+E_coul = 14719.7266 E_long = -19459.8482 Press = -820.5153
	+Volume = 10988.1483
	+SHAKE stats (type/ave/delta) on step 81000
	+ 2 1.08998 2.51352e-06
	+ 4 0.944982 0
	+ 5 0.999983 6.7146e-06
	+ 6 109.47 0.00054238
	+---------------- Step 81000 ----- CPU = 218.3090 (sec) ----------------
	+TotEng = -3382.1626 KinEng = 633.1172 Temp = 292.2904
	+PotEng = -4015.2798 E_bond = 0.1496 E_angle = 2.0971
	+E_dihed = 0.2748 E_impro = 0.0000 E_vdwl = 801.3182
	+E_coul = 14640.1855 E_long = -19459.3051 Press = 631.0751
	+Volume = 11044.2476
	+SHAKE stats (type/ave/delta) on step 82000
	+ 2 1.09005 1.75833e-07
	+ 4 0.945041 0
	+ 5 1.00004 4.20412e-06
	+ 6 109.47 0.000360406
	+---------------- Step 82000 ----- CPU = 220.9510 (sec) ----------------
	+TotEng = -3354.6354 KinEng = 671.5599 Temp = 310.0382
	+PotEng = -4026.1953 E_bond = 0.4854 E_angle = 5.4299
	+E_dihed = 0.5604 E_impro = 0.0000 E_vdwl = 758.1366
	+E_coul = 14667.7921 E_long = -19458.5998 Press = -350.2884
	+Volume = 11247.1248
	+SHAKE stats (type/ave/delta) on step 83000
	+ 2 1.09018 8.35149e-07
	+ 4 0.945159 2.33147e-15
	+ 5 1.00017 4.12197e-06
	+ 6 109.47 0.000428901
	+---------------- Step 83000 ----- CPU = 223.5227 (sec) ----------------
	+TotEng = -3409.2696 KinEng = 641.4836 Temp = 296.1529
	+PotEng = -4050.7532 E_bond = 0.4115 E_angle = 3.0654
	+E_dihed = 0.3626 E_impro = 0.0000 E_vdwl = 754.7370
	+E_coul = 14650.7852 E_long = -19460.1149 Press = -931.3614
	+Volume = 11186.7812
	+SHAKE stats (type/ave/delta) on step 84000
	+ 2 1.08992 1.78273e-06
	+ 4 0.944932 0
	+ 5 0.999928 5.88712e-06
	+ 6 109.47 0.000589398
	+---------------- Step 84000 ----- CPU = 226.1677 (sec) ----------------
	+TotEng = -3400.6432 KinEng = 643.6042 Temp = 297.1320
	+PotEng = -4044.2474 E_bond = 0.1173 E_angle = 5.1334
	+E_dihed = 1.2061 E_impro = 0.0000 E_vdwl = 748.8783
	+E_coul = 14661.9528 E_long = -19461.5354 Press = -397.0811
	+Volume = 10797.2751
	+SHAKE stats (type/ave/delta) on step 85000
	+ 2 1.09011 2.07758e-06
	+ 4 0.945097 0
	+ 5 1.0001 6.99979e-06
	+ 6 109.47 0.000528163
	+---------------- Step 85000 ----- CPU = 228.8691 (sec) ----------------
	+TotEng = -3397.3435 KinEng = 627.4385 Temp = 289.6688
	+PotEng = -4024.7820 E_bond = 1.0007 E_angle = 2.5632
	+E_dihed = 0.8095 E_impro = 0.0000 E_vdwl = 752.1320
	+E_coul = 14676.7232 E_long = -19458.0105 Press = -308.1860
	+Volume = 10874.5205
	+SHAKE stats (type/ave/delta) on step 86000
	+ 2 1.08999 6.86466e-07
	+ 4 0.944992 0
	+ 5 0.999992 4.89594e-06
	+ 6 109.47 0.000637897
	+---------------- Step 86000 ----- CPU = 231.5039 (sec) ----------------
	+TotEng = -3340.9111 KinEng = 643.0067 Temp = 296.8561
	+PotEng = -3983.9178 E_bond = 0.3843 E_angle = 5.0017
	+E_dihed = 0.5706 E_impro = 0.0000 E_vdwl = 771.5701
	+E_coul = 14695.6945 E_long = -19457.1390 Press = 488.5656
	+Volume = 10849.3867
	+SHAKE stats (type/ave/delta) on step 87000
	+ 2 1.08992 1.84716e-06
	+ 4 0.944933 0
	+ 5 0.999931 7.00366e-06
	+ 6 109.47 0.000623848
	+---------------- Step 87000 ----- CPU = 234.1951 (sec) ----------------
	+TotEng = -3388.3122 KinEng = 646.6694 Temp = 298.5471
	+PotEng = -4034.9817 E_bond = 0.7043 E_angle = 2.9359
	+E_dihed = 0.2915 E_impro = 0.0000 E_vdwl = 796.3090
	+E_coul = 14622.3208 E_long = -19457.5432 Press = 624.8967
	+Volume = 10979.1965
	+SHAKE stats (type/ave/delta) on step 88000
	+ 2 1.08997 8.901e-08
	+ 4 0.944974 0
	+ 5 0.999973 3.76645e-06
	+ 6 109.47 0.000370753
	+---------------- Step 88000 ----- CPU = 236.8751 (sec) ----------------
	+TotEng = -3357.4349 KinEng = 635.9321 Temp = 293.5900
	+PotEng = -3993.3670 E_bond = 1.4956 E_angle = 3.1459
	+E_dihed = 1.9238 E_impro = 0.0000 E_vdwl = 761.2929
	+E_coul = 14698.1584 E_long = -19459.3837 Press = -208.6697
	+Volume = 10992.0765
	+SHAKE stats (type/ave/delta) on step 89000
	+ 2 1.09003 4.33444e-06
	+ 4 0.945022 0
	+ 5 1.00002 9.02222e-06
	+ 6 109.47 0.00093863
	+---------------- Step 89000 ----- CPU = 239.5176 (sec) ----------------
	+TotEng = -3363.5437 KinEng = 651.9460 Temp = 300.9831
	+PotEng = -4015.4896 E_bond = 0.4192 E_angle = 2.2791
	+E_dihed = 0.2850 E_impro = 0.0000 E_vdwl = 736.5022
	+E_coul = 14702.1455 E_long = -19457.1206 Press = -352.4994
	+Volume = 10922.0425
	+SHAKE stats (type/ave/delta) on step 90000
	+ 2 1.08993 1.82984e-06
	+ 4 0.944937 0
	+ 5 0.999934 1.14582e-05
	+ 6 109.47 0.00114014
	+---------------- Step 90000 ----- CPU = 242.2460 (sec) ----------------
	+TotEng = -3407.3286 KinEng = 639.0187 Temp = 295.0150
	+PotEng = -4046.3473 E_bond = 0.1394 E_angle = 3.5215
	+E_dihed = 0.4281 E_impro = 0.0000 E_vdwl = 836.0406
	+E_coul = 14572.6727 E_long = -19459.1496 Press = 1995.9053
	+Volume = 10565.9989
	+SHAKE stats (type/ave/delta) on step 91000
	+ 2 1.09006 3.99475e-07
	+ 4 0.945054 0
	+ 5 1.00006 4.4237e-06
	+ 6 109.47 0.000418158
	+---------------- Step 91000 ----- CPU = 244.9495 (sec) ----------------
	+TotEng = -3416.7834 KinEng = 642.9396 Temp = 296.8251
	+PotEng = -4059.7229 E_bond = 1.6590 E_angle = 3.9954
	+E_dihed = 0.2413 E_impro = 0.0000 E_vdwl = 805.0444
	+E_coul = 14590.5546 E_long = -19461.2176 Press = 410.8849
	+Volume = 10878.4369
	+SHAKE stats (type/ave/delta) on step 92000
	+ 2 1.08999 1.43964e-06
	+ 4 0.944993 0
	+ 5 0.999993 7.70602e-06
	+ 6 109.47 0.000590585
	+---------------- Step 92000 ----- CPU = 247.7159 (sec) ----------------
	+TotEng = -3372.8090 KinEng = 646.8434 Temp = 298.6274
	+PotEng = -4019.6524 E_bond = 1.1124 E_angle = 2.5724
	+E_dihed = 1.4890 E_impro = 0.0000 E_vdwl = 808.6531
	+E_coul = 14628.0120 E_long = -19461.4913 Press = 903.3814
	+Volume = 11113.1600
	+SHAKE stats (type/ave/delta) on step 93000
	+ 2 1.08997 7.05683e-07
	+ 4 0.944974 0
	+ 5 0.999974 6.889e-06
	+ 6 109.47 0.000529787
	+---------------- Step 93000 ----- CPU = 250.5396 (sec) ----------------
	+TotEng = -3382.1931 KinEng = 641.9298 Temp = 296.3589
	+PotEng = -4024.1229 E_bond = 0.5621 E_angle = 4.1437
	+E_dihed = 0.5000 E_impro = 0.0000 E_vdwl = 811.9742
	+E_coul = 14614.1168 E_long = -19455.4196 Press = 660.8569
	+Volume = 10940.6454
	+SHAKE stats (type/ave/delta) on step 94000
	+ 2 1.08993 1.58565e-06
	+ 4 0.944946 0
	+ 5 0.999936 1.68846e-05
	+ 6 109.47 0.00117823
	+---------------- Step 94000 ----- CPU = 253.2515 (sec) ----------------
	+TotEng = -3350.3774 KinEng = 684.5751 Temp = 316.0469
	+PotEng = -4034.9525 E_bond = 1.5105 E_angle = 3.1544
	+E_dihed = 0.7669 E_impro = 0.0000 E_vdwl = 813.7610
	+E_coul = 14605.6210 E_long = -19459.7664 Press = 553.8008
	+Volume = 11098.2558
	+SHAKE stats (type/ave/delta) on step 95000
	+ 2 1.08993 1.023e-06
	+ 4 0.944943 0
	+ 5 0.999941 1.125e-05
	+ 6 109.47 0.00130157
	+---------------- Step 95000 ----- CPU = 255.9437 (sec) ----------------
	+TotEng = -3390.8736 KinEng = 636.9807 Temp = 294.0741
	+PotEng = -4027.8542 E_bond = 0.1348 E_angle = 3.8582
	+E_dihed = 0.9355 E_impro = 0.0000 E_vdwl = 770.3385
	+E_coul = 14656.7614 E_long = -19459.8827 Press = -192.4756
	+Volume = 11148.6567
	+SHAKE stats (type/ave/delta) on step 96000
	+ 2 1.09006 2.69336e-06
	+ 4 0.945048 0
	+ 5 1.00005 1.16803e-05
	+ 6 109.47 0.00107048
	+---------------- Step 96000 ----- CPU = 258.6277 (sec) ----------------
	+TotEng = -3430.5265 KinEng = 635.4599 Temp = 293.3720
	+PotEng = -4065.9864 E_bond = 0.6636 E_angle = 3.7259
	+E_dihed = 0.5726 E_impro = 0.0000 E_vdwl = 825.5118
	+E_coul = 14560.8744 E_long = -19457.3346 Press = 803.3679
	+Volume = 10937.1651
	+SHAKE stats (type/ave/delta) on step 97000
	+ 2 1.08994 1.40207e-06
	+ 4 0.944945 0
	+ 5 0.999943 6.60081e-06
	+ 6 109.47 0.00053716
	+---------------- Step 97000 ----- CPU = 261.2790 (sec) ----------------
	+TotEng = -3322.9378 KinEng = 670.1688 Temp = 309.3960
	+PotEng = -3993.1066 E_bond = 0.6228 E_angle = 4.2132
	+E_dihed = 0.1356 E_impro = 0.0000 E_vdwl = 683.1191
	+E_coul = 14776.2274 E_long = -19457.4247 Press = -1556.0648
	+Volume = 11193.1724
	+SHAKE stats (type/ave/delta) on step 98000
	+ 2 1.09 2.80558e-07
	+ 4 0.945001 0
	+ 5 1 3.53286e-06
	+ 6 109.47 0.000386602
	+---------------- Step 98000 ----- CPU = 263.9737 (sec) ----------------
	+TotEng = -3393.2096 KinEng = 680.1584 Temp = 314.0079
	+PotEng = -4073.3680 E_bond = 0.9035 E_angle = 3.1388
	+E_dihed = 0.0990 E_impro = 0.0000 E_vdwl = 779.2871
	+E_coul = 14603.1994 E_long = -19459.9958 Press = 43.9244
	+Volume = 10896.3924
	+SHAKE stats (type/ave/delta) on step 99000
	+ 2 1.09008 2.24304e-07
	+ 4 0.94507 0
	+ 5 1.00007 4.24092e-06
	+ 6 109.47 0.000395783
	+---------------- Step 99000 ----- CPU = 266.6480 (sec) ----------------
	+TotEng = -3388.2609 KinEng = 641.6700 Temp = 296.2390
	+PotEng = -4029.9309 E_bond = 0.2664 E_angle = 4.3336
	+E_dihed = 0.4604 E_impro = 0.0000 E_vdwl = 722.3805
	+E_coul = 14701.1088 E_long = -19458.4807 Press = -883.6865
	+Volume = 10805.5423
	+SHAKE stats (type/ave/delta) on step 100000
	+ 2 1.09001 2.48577e-07
	+ 4 0.945011 0
	+ 5 1.00001 5.65146e-06
	+ 6 109.47 0.000473199
	+---------------- Step 100000 ----- CPU = 269.4257 (sec) ----------------
	+TotEng = -3342.0874 KinEng = 676.1439 Temp = 312.1545
	+PotEng = -4018.2313 E_bond = 0.6968 E_angle = 2.6706
	+E_dihed = 0.2007 E_impro = 0.0000 E_vdwl = 779.1729
	+E_coul = 14657.3566 E_long = -19458.3289 Press = 430.1553
	+Volume = 11120.6785
	+SHAKE stats (type/ave/delta) on step 101000
	+ 2 1.08994 3.49214e-07
	+ 4 0.94495 0
	+ 5 0.999948 5.45799e-06
	+ 6 109.47 0.000523778
	+---------------- Step 101000 ----- CPU = 272.1794 (sec) ----------------
	+TotEng = -3382.8502 KinEng = 641.1255 Temp = 295.9876
	+PotEng = -4023.9757 E_bond = 1.1115 E_angle = 2.7848
	+E_dihed = 0.2348 E_impro = 0.0000 E_vdwl = 768.3984
	+E_coul = 14663.1470 E_long = -19459.6522 Press = -228.1806
	+Volume = 11039.4582
	+SHAKE stats (type/ave/delta) on step 102000
	+ 2 1.09003 2.72015e-07
	+ 4 0.945023 0
	+ 5 1.00003 4.52392e-06
	+ 6 109.47 0.000491247
	+---------------- Step 102000 ----- CPU = 274.9010 (sec) ----------------
	+TotEng = -3375.7390 KinEng = 650.6504 Temp = 300.3850
	+PotEng = -4026.3894 E_bond = 0.0732 E_angle = 1.7219
	+E_dihed = 0.3176 E_impro = 0.0000 E_vdwl = 766.6819
	+E_coul = 14662.6416 E_long = -19457.8256 Press = 43.1220
	+Volume = 10860.2715
	+SHAKE stats (type/ave/delta) on step 103000
	+ 2 1.08998 1.38013e-07
	+ 4 0.944986 0
	+ 5 0.999986 3.98444e-06
	+ 6 109.47 0.000372788
	+---------------- Step 103000 ----- CPU = 277.5930 (sec) ----------------
	+TotEng = -3396.6864 KinEng = 649.4761 Temp = 299.8428
	+PotEng = -4046.1625 E_bond = 1.2908 E_angle = 2.3961
	+E_dihed = 1.4649 E_impro = 0.0000 E_vdwl = 731.0842
	+E_coul = 14676.8204 E_long = -19459.2189 Press = -978.2131
	+Volume = 11021.8325
	+SHAKE stats (type/ave/delta) on step 104000
	+ 2 1.08987 3.16048e-07
	+ 4 0.94489 0
	+ 5 0.999884 4.97495e-06
	+ 6 109.47 0.00058088
	+---------------- Step 104000 ----- CPU = 280.3173 (sec) ----------------
	+TotEng = -3387.7639 KinEng = 612.4330 Temp = 282.7412
	+PotEng = -4000.1969 E_bond = 0.2417 E_angle = 2.9555
	+E_dihed = 0.1615 E_impro = 0.0000 E_vdwl = 757.1758
	+E_coul = 14700.8846 E_long = -19461.6160 Press = -51.0610
	+Volume = 10939.0980
	+SHAKE stats (type/ave/delta) on step 105000
	+ 2 1.09 7.15002e-07
	+ 4 0.945003 0
	+ 5 1 6.80783e-06
	+ 6 109.47 0.000481881
	+---------------- Step 105000 ----- CPU = 282.9612 (sec) ----------------
	+TotEng = -3377.2738 KinEng = 669.2582 Temp = 308.9756
	+PotEng = -4046.5320 E_bond = 0.1482 E_angle = 1.7731
	+E_dihed = 0.6869 E_impro = 0.0000 E_vdwl = 830.4312
	+E_coul = 14581.2061 E_long = -19460.7774 Press = 1285.2270
	+Volume = 10888.8149
	+SHAKE stats (type/ave/delta) on step 106000
	+ 2 1.09017 2.4705e-07
	+ 4 0.94515 0
	+ 5 1.00016 4.13142e-06
	+ 6 109.47 0.00040804
	+---------------- Step 106000 ----- CPU = 285.6458 (sec) ----------------
	+TotEng = -3387.5668 KinEng = 648.1004 Temp = 299.2077
	+PotEng = -4035.6672 E_bond = 0.1638 E_angle = 3.9035
	+E_dihed = 1.1432 E_impro = 0.0000 E_vdwl = 773.3105
	+E_coul = 14644.5060 E_long = -19458.6942 Press = -205.8787
	+Volume = 11050.0450
	+SHAKE stats (type/ave/delta) on step 107000
	+ 2 1.08989 1.74804e-06
	+ 4 0.944907 0
	+ 5 0.999903 9.45577e-06
	+ 6 109.47 0.000834531
	+---------------- Step 107000 ----- CPU = 288.2728 (sec) ----------------
	+TotEng = -3404.3535 KinEng = 662.6435 Temp = 305.9218
	+PotEng = -4066.9970 E_bond = 0.9478 E_angle = 3.5716
	+E_dihed = 0.1998 E_impro = 0.0000 E_vdwl = 768.2123
	+E_coul = 14621.7035 E_long = -19461.6320 Press = -280.0879
	+Volume = 10950.8794
	+SHAKE stats (type/ave/delta) on step 108000
	+ 2 1.09006 3.40379e-06
	+ 4 0.945053 0
	+ 5 1.00006 7.58364e-06
	+ 6 109.47 0.000742164
	+---------------- Step 108000 ----- CPU = 290.9834 (sec) ----------------
	+TotEng = -3337.8546 KinEng = 677.5247 Temp = 312.7919
	+PotEng = -4015.3793 E_bond = 0.1383 E_angle = 2.6934
	+E_dihed = 1.0789 E_impro = 0.0000 E_vdwl = 760.3282
	+E_coul = 14679.4006 E_long = -19459.0186 Press = -63.3167
	+Volume = 10991.8609
	+SHAKE stats (type/ave/delta) on step 109000
	+ 2 1.09 2.94842e-06
	+ 4 0.945001 0
	+ 5 1 9.2168e-06
	+ 6 109.47 0.000949124
	+---------------- Step 109000 ----- CPU = 293.6804 (sec) ----------------
	+TotEng = -3370.2726 KinEng = 649.2431 Temp = 299.7353
	+PotEng = -4019.5157 E_bond = 0.5870 E_angle = 1.9128
	+E_dihed = 0.5243 E_impro = 0.0000 E_vdwl = 752.3536
	+E_coul = 14683.6377 E_long = -19458.5311 Press = -338.4672
	+Volume = 11050.2544
	+SHAKE stats (type/ave/delta) on step 110000
	+ 2 1.09008 2.684e-07
	+ 4 0.945067 0
	+ 5 1.00007 3.65668e-06
	+ 6 109.47 0.000416271
	+---------------- Step 110000 ----- CPU = 296.5334 (sec) ----------------
	+TotEng = -3350.2380 KinEng = 664.3774 Temp = 306.7223
	+PotEng = -4014.6154 E_bond = 0.3705 E_angle = 5.5868
	+E_dihed = 0.6617 E_impro = 0.0000 E_vdwl = 721.3803
	+E_coul = 14716.2454 E_long = -19458.8601 Press = -768.1043
	+Volume = 10929.0967
	+SHAKE stats (type/ave/delta) on step 111000
	+ 2 1.09001 2.953e-07
	+ 4 0.945004 0
	+ 5 1.00001 5.57191e-06
	+ 6 109.47 0.000466352
	+---------------- Step 111000 ----- CPU = 299.2767 (sec) ----------------
	+TotEng = -3373.3008 KinEng = 672.7260 Temp = 310.5766
	+PotEng = -4046.0268 E_bond = 0.5872 E_angle = 4.9092
	+E_dihed = 1.6408 E_impro = 0.0000 E_vdwl = 777.3672
	+E_coul = 14628.6728 E_long = -19459.2039 Press = 214.7583
	+Volume = 10808.4913
	+SHAKE stats (type/ave/delta) on step 112000
	+ 2 1.08998 5.14079e-08
	+ 4 0.94498 0
	+ 5 0.99998 3.97845e-06
	+ 6 109.47 0.000391286
	+---------------- Step 112000 ----- CPU = 302.0245 (sec) ----------------
	+TotEng = -3353.1443 KinEng = 647.9948 Temp = 299.1589
	+PotEng = -4001.1391 E_bond = 0.1412 E_angle = 2.8650
	+E_dihed = 0.6991 E_impro = 0.0000 E_vdwl = 779.3885
	+E_coul = 14673.3104 E_long = -19457.5432 Press = 771.8792
	+Volume = 10789.4714
	+SHAKE stats (type/ave/delta) on step 113000
	+ 2 1.08988 4.66202e-07
	+ 4 0.944897 0
	+ 5 0.999892 4.80611e-06
	+ 6 109.47 0.000419357
	+---------------- Step 113000 ----- CPU = 304.7485 (sec) ----------------
	+TotEng = -3379.6066 KinEng = 647.1493 Temp = 298.7686
	+PotEng = -4026.7559 E_bond = 0.8789 E_angle = 4.4299
	+E_dihed = 0.1943 E_impro = 0.0000 E_vdwl = 775.9757
	+E_coul = 14648.5686 E_long = -19456.8033 Press = 93.8339
	+Volume = 10967.1002
	+SHAKE stats (type/ave/delta) on step 114000
	+ 2 1.09015 2.73637e-06
	+ 4 0.945128 0
	+ 5 1.00014 8.48339e-06
	+ 6 109.47 0.000584898
	+---------------- Step 114000 ----- CPU = 307.4853 (sec) ----------------
	+TotEng = -3372.1883 KinEng = 653.6836 Temp = 301.7853
	+PotEng = -4025.8719 E_bond = 0.2756 E_angle = 3.5196
	+E_dihed = 0.7090 E_impro = 0.0000 E_vdwl = 761.5368
	+E_coul = 14666.5697 E_long = -19458.4827 Press = -66.7238
	+Volume = 10990.6729
	+SHAKE stats (type/ave/delta) on step 115000
	+ 2 1.09 4.30807e-07
	+ 4 0.945002 7.77156e-16
	+ 5 1 3.73414e-06
	+ 6 109.47 0.000449034
	+---------------- Step 115000 ----- CPU = 310.2100 (sec) ----------------
	+TotEng = -3344.1738 KinEng = 666.9824 Temp = 307.9249
	+PotEng = -4011.1562 E_bond = 0.1132 E_angle = 5.2994
	+E_dihed = 0.7231 E_impro = 0.0000 E_vdwl = 738.4636
	+E_coul = 14702.6501 E_long = -19458.4055 Press = -419.7484
	+Volume = 11003.2918
	+SHAKE stats (type/ave/delta) on step 116000
	+ 2 1.0899 1.58526e-07
	+ 4 0.944915 0
	+ 5 0.999911 4.64403e-06
	+ 6 109.47 0.000415576
	+---------------- Step 116000 ----- CPU = 312.8243 (sec) ----------------
	+TotEng = -3399.0659 KinEng = 638.0927 Temp = 294.5874
	+PotEng = -4037.1586 E_bond = 1.0032 E_angle = 3.3102
	+E_dihed = 0.3477 E_impro = 0.0000 E_vdwl = 785.3888
	+E_coul = 14629.4982 E_long = -19456.7068 Press = 85.2050
	+Volume = 11151.2894
	+SHAKE stats (type/ave/delta) on step 117000
	+ 2 1.08982 1.20648e-07
	+ 4 0.944845 0
	+ 5 0.999837 3.77241e-06
	+ 6 109.47 0.000354083
	+---------------- Step 117000 ----- CPU = 315.4816 (sec) ----------------
	+TotEng = -3406.8772 KinEng = 624.2526 Temp = 288.1979
	+PotEng = -4031.1298 E_bond = 0.3764 E_angle = 4.9018
	+E_dihed = 0.1170 E_impro = 0.0000 E_vdwl = 773.1246
	+E_coul = 14649.3963 E_long = -19459.0460 Press = 24.0655
	+Volume = 10991.3859
	+SHAKE stats (type/ave/delta) on step 118000
	+ 2 1.08994 1.73539e-06
	+ 4 0.944944 0
	+ 5 0.999942 8.13029e-06
	+ 6 109.47 0.000800703
	+---------------- Step 118000 ----- CPU = 318.2152 (sec) ----------------
	+TotEng = -3384.5658 KinEng = 656.2669 Temp = 302.9779
	+PotEng = -4040.8328 E_bond = 0.9040 E_angle = 1.5903
	+E_dihed = 1.4757 E_impro = 0.0000 E_vdwl = 805.7170
	+E_coul = 14608.9370 E_long = -19459.4568 Press = 773.1138
	+Volume = 10872.8001
	+SHAKE stats (type/ave/delta) on step 119000
	+ 2 1.09006 6.82567e-07
	+ 4 0.945055 0
	+ 5 1.00006 5.04488e-06
	+ 6 109.47 0.00043611
	+---------------- Step 119000 ----- CPU = 320.8444 (sec) ----------------
	+TotEng = -3453.2034 KinEng = 627.5297 Temp = 289.7108
	+PotEng = -4080.7331 E_bond = 0.0130 E_angle = 5.1331
	+E_dihed = 0.4402 E_impro = 0.0000 E_vdwl = 844.0998
	+E_coul = 14527.8375 E_long = -19458.2565 Press = 814.9620
	+Volume = 11106.5001
	+SHAKE stats (type/ave/delta) on step 120000
	+ 2 1.09006 4.05709e-06
	+ 4 0.945049 0
	+ 5 1.00005 2.20338e-05
	+ 6 109.47 0.00100083
	+---------------- Step 120000 ----- CPU = 323.5120 (sec) ----------------
	+TotEng = -3403.9584 KinEng = 655.5888 Temp = 302.6649
	+PotEng = -4059.5472 E_bond = 0.6254 E_angle = 2.4019
	+E_dihed = 0.6494 E_impro = 0.0000 E_vdwl = 742.3221
	+E_coul = 14652.4044 E_long = -19457.9504 Press = -460.7781
	+Volume = 10952.4173
	+SHAKE stats (type/ave/delta) on step 121000
	+ 2 1.09012 1.43058e-06
	+ 4 0.945108 0
	+ 5 1.00012 5.59825e-06
	+ 6 109.47 0.000523341
	+---------------- Step 121000 ----- CPU = 326.5071 (sec) ----------------
	+TotEng = -3391.7522 KinEng = 644.3883 Temp = 297.4939
	+PotEng = -4036.1405 E_bond = 0.1632 E_angle = 3.3988
	+E_dihed = 0.4228 E_impro = 0.0000 E_vdwl = 777.6903
	+E_coul = 14641.7088 E_long = -19459.5244 Press = -8.4037
	+Volume = 10937.0188
	+SHAKE stats (type/ave/delta) on step 122000
	+ 2 1.08996 2.56753e-06
	+ 4 0.944965 0
	+ 5 0.999964 1.15456e-05
	+ 6 109.47 0.00136723
	+---------------- Step 122000 ----- CPU = 329.2124 (sec) ----------------
	+TotEng = -3382.9984 KinEng = 657.8745 Temp = 303.7201
	+PotEng = -4040.8729 E_bond = 1.1106 E_angle = 3.0676
	+E_dihed = 0.1998 E_impro = 0.0000 E_vdwl = 759.0117
	+E_coul = 14654.2207 E_long = -19458.4833 Press = -640.0530
	+Volume = 11167.4858
	+SHAKE stats (type/ave/delta) on step 123000
	+ 2 1.09 5.85862e-07
	+ 4 0.945 0
	+ 5 1 5.72324e-06
	+ 6 109.47 0.000584125
	+---------------- Step 123000 ----- CPU = 331.9613 (sec) ----------------
	+TotEng = -3368.5841 KinEng = 665.4646 Temp = 307.2242
	+PotEng = -4034.0487 E_bond = 0.1838 E_angle = 1.6633
	+E_dihed = 1.1946 E_impro = 0.0000 E_vdwl = 802.2692
	+E_coul = 14620.2440 E_long = -19459.6036 Press = 1244.9772
	+Volume = 10565.3977
	+SHAKE stats (type/ave/delta) on step 124000
	+ 2 1.08998 4.7365e-08
	+ 4 0.944984 0
	+ 5 0.999984 4.00629e-06
	+ 6 109.47 0.000399118
	+---------------- Step 124000 ----- CPU = 334.7032 (sec) ----------------
	+TotEng = -3400.8220 KinEng = 633.7763 Temp = 292.5947
	+PotEng = -4034.5983 E_bond = 1.6988 E_angle = 2.6119
	+E_dihed = 1.1487 E_impro = 0.0000 E_vdwl = 721.7141
	+E_coul = 14695.7511 E_long = -19457.5228 Press = -1217.1121
	+Volume = 11157.8698
	+SHAKE stats (type/ave/delta) on step 125000
	+ 2 1.08983 4.11851e-06
	+ 4 0.94485 0
	+ 5 0.999845 1.29367e-05
	+ 6 109.47 0.000681367
	+---------------- Step 125000 ----- CPU = 337.4060 (sec) ----------------
	+TotEng = -3421.4301 KinEng = 640.9824 Temp = 295.9215
	+PotEng = -4062.4125 E_bond = 0.4665 E_angle = 1.8713
	+E_dihed = 0.6393 E_impro = 0.0000 E_vdwl = 803.8121
	+E_coul = 14588.4039 E_long = -19457.6056 Press = 237.7784
	+Volume = 11020.4908
	+SHAKE stats (type/ave/delta) on step 126000
	+ 2 1.08992 3.37183e-07
	+ 4 0.944931 0
	+ 5 0.999929 6.13906e-06
	+ 6 109.47 0.000505845
	+---------------- Step 126000 ----- CPU = 340.0536 (sec) ----------------
	+TotEng = -3379.1501 KinEng = 633.0586 Temp = 292.2634
	+PotEng = -4012.2087 E_bond = 0.3263 E_angle = 5.8470
	+E_dihed = 0.9060 E_impro = 0.0000 E_vdwl = 705.5275
	+E_coul = 14733.6660 E_long = -19458.4814 Press = -1036.0558
	+Volume = 10906.0377
	+SHAKE stats (type/ave/delta) on step 127000
	+ 2 1.08991 1.83326e-06
	+ 4 0.944921 0
	+ 5 0.999918 6.06791e-06
	+ 6 109.47 0.000783525
	+---------------- Step 127000 ----- CPU = 342.6832 (sec) ----------------
	+TotEng = -3369.8804 KinEng = 652.6684 Temp = 301.3166
	+PotEng = -4022.5487 E_bond = 0.9307 E_angle = 2.2130
	+E_dihed = 1.2207 E_impro = 0.0000 E_vdwl = 760.8242
	+E_coul = 14665.6822 E_long = -19453.4195 Press = 216.7207
	+Volume = 10847.4594
	+SHAKE stats (type/ave/delta) on step 128000
	+ 2 1.08998 9.63997e-07
	+ 4 0.944986 0
	+ 5 0.999982 1.0593e-05
	+ 6 109.47 0.0011486
	+---------------- Step 128000 ----- CPU = 345.3568 (sec) ----------------
	+TotEng = -3398.2665 KinEng = 666.9967 Temp = 307.9315
	+PotEng = -4065.2632 E_bond = 0.8930 E_angle = 2.7063
	+E_dihed = 0.6143 E_impro = 0.0000 E_vdwl = 777.6706
	+E_coul = 14613.6729 E_long = -19460.8203 Press = -291.7052
	+Volume = 10869.7730
	+SHAKE stats (type/ave/delta) on step 129000
	+ 2 1.09005 3.85039e-07
	+ 4 0.945045 0
	+ 5 1.00005 3.90066e-06
	+ 6 109.47 0.000416021
	+---------------- Step 129000 ----- CPU = 348.0213 (sec) ----------------
	+TotEng = -3380.2764 KinEng = 646.6621 Temp = 298.5437
	+PotEng = -4026.9386 E_bond = 0.3497 E_angle = 4.0346
	+E_dihed = 1.7982 E_impro = 0.0000 E_vdwl = 797.6238
	+E_coul = 14627.9709 E_long = -19458.7157 Press = 399.7235
	+Volume = 11034.4272
	+SHAKE stats (type/ave/delta) on step 130000
	+ 2 1.08992 1.7822e-06
	+ 4 0.944934 0
	+ 5 0.99993 8.76522e-06
	+ 6 109.47 0.000806064
	+---------------- Step 130000 ----- CPU = 350.6802 (sec) ----------------
	+TotEng = -3389.8602 KinEng = 608.9535 Temp = 281.1348
	+PotEng = -3998.8137 E_bond = 0.2327 E_angle = 4.6451
	+E_dihed = 0.8754 E_impro = 0.0000 E_vdwl = 801.3137
	+E_coul = 14651.3738 E_long = -19457.2544 Press = 310.7772
	+Volume = 11176.9079
	+SHAKE stats (type/ave/delta) on step 131000
	+ 2 1.0901 2.77189e-07
	+ 4 0.945083 0
	+ 5 1.00009 4.92359e-06
	+ 6 109.47 0.000383177
	+---------------- Step 131000 ----- CPU = 353.3988 (sec) ----------------
	+TotEng = -3371.6151 KinEng = 646.6352 Temp = 298.5312
	+PotEng = -4018.2503 E_bond = 0.2467 E_angle = 5.0598
	+E_dihed = 0.7774 E_impro = 0.0000 E_vdwl = 780.1677
	+E_coul = 14653.8975 E_long = -19458.3993 Press = 240.8096
	+Volume = 10999.0598
	+SHAKE stats (type/ave/delta) on step 132000
	+ 2 1.09004 2.45091e-08
	+ 4 0.945031 0
	+ 5 1.00003 4.35714e-06
	+ 6 109.47 0.000358103
	+---------------- Step 132000 ----- CPU = 356.1936 (sec) ----------------
	+TotEng = -3405.2226 KinEng = 616.4726 Temp = 284.6061
	+PotEng = -4021.6952 E_bond = 0.4545 E_angle = 2.9114
	+E_dihed = 0.1491 E_impro = 0.0000 E_vdwl = 773.2643
	+E_coul = 14662.6322 E_long = -19461.1067 Press = 473.8752
	+Volume = 10696.9131
	+SHAKE stats (type/ave/delta) on step 133000
	+ 2 1.08998 1.30083e-06
	+ 4 0.944984 0
	+ 5 0.999984 5.82928e-06
	+ 6 109.47 0.000551852
	+---------------- Step 133000 ----- CPU = 358.8502 (sec) ----------------
	+TotEng = -3392.9246 KinEng = 652.7137 Temp = 301.3375
	+PotEng = -4045.6383 E_bond = 0.7298 E_angle = 1.6438
	+E_dihed = 0.0994 E_impro = 0.0000 E_vdwl = 813.7436
	+E_coul = 14596.6750 E_long = -19458.5300 Press = 762.6738
	+Volume = 10940.4839
	+SHAKE stats (type/ave/delta) on step 134000
	+ 2 1.08998 3.33065e-07
	+ 4 0.944982 0
	+ 5 0.999981 5.02479e-06
	+ 6 109.47 0.000418207
	+---------------- Step 134000 ----- CPU = 361.4324 (sec) ----------------
	+TotEng = -3416.2813 KinEng = 671.6981 Temp = 310.1020
	+PotEng = -4087.9794 E_bond = 0.2944 E_angle = 2.8136
	+E_dihed = 0.3771 E_impro = 0.0000 E_vdwl = 779.0696
	+E_coul = 14591.0051 E_long = -19461.5392 Press = -353.2410
	+Volume = 10938.0466
	+SHAKE stats (type/ave/delta) on step 135000
	+ 2 1.08992 2.42979e-06
	+ 4 0.944927 0
	+ 5 0.999925 1.12557e-05
	+ 6 109.47 0.00144362
	+---------------- Step 135000 ----- CPU = 364.0255 (sec) ----------------
	+TotEng = -3348.9797 KinEng = 653.4732 Temp = 301.6881
	+PotEng = -4002.4529 E_bond = 0.2391 E_angle = 3.4740
	+E_dihed = 1.6108 E_impro = 0.0000 E_vdwl = 724.7899
	+E_coul = 14726.2085 E_long = -19458.7752 Press = -774.8301
	+Volume = 11134.1562
	+SHAKE stats (type/ave/delta) on step 136000
	+ 2 1.08997 5.78406e-08
	+ 4 0.944971 0
	+ 5 0.99997 3.59298e-06
	+ 6 109.47 0.000370703
	+---------------- Step 136000 ----- CPU = 366.6304 (sec) ----------------
	+TotEng = -3360.4256 KinEng = 634.2988 Temp = 292.8359
	+PotEng = -3994.7244 E_bond = 0.0879 E_angle = 1.8263
	+E_dihed = 1.0077 E_impro = 0.0000 E_vdwl = 748.8315
	+E_coul = 14712.7466 E_long = -19459.2245 Press = -237.9556
	+Volume = 11067.9820
	+SHAKE stats (type/ave/delta) on step 137000
	+ 2 1.09 2.12231e-06
	+ 4 0.945003 0
	+ 5 1 6.83108e-06
	+ 6 109.47 0.0006627
	+---------------- Step 137000 ----- CPU = 369.2325 (sec) ----------------
	+TotEng = -3426.4383 KinEng = 618.1989 Temp = 285.4031
	+PotEng = -4044.6372 E_bond = 0.1681 E_angle = 2.0725
	+E_dihed = 1.3110 E_impro = 0.0000 E_vdwl = 817.6580
	+E_coul = 14592.3415 E_long = -19458.1882 Press = 932.5760
	+Volume = 10822.0683
	+SHAKE stats (type/ave/delta) on step 138000
	+ 2 1.09007 5.08049e-07
	+ 4 0.945061 1.44329e-15
	+ 5 1.00007 7.21251e-06
	+ 6 109.47 0.000772884
	+---------------- Step 138000 ----- CPU = 371.8696 (sec) ----------------
	+TotEng = -3340.7424 KinEng = 631.9979 Temp = 291.7737
	+PotEng = -3972.7402 E_bond = 1.3530 E_angle = 3.1338
	+E_dihed = 0.5820 E_impro = 0.0000 E_vdwl = 750.6709
	+E_coul = 14726.4981 E_long = -19454.9780 Press = 97.1124
	+Volume = 11071.6969
	+SHAKE stats (type/ave/delta) on step 139000
	+ 2 1.0901 5.70822e-07
	+ 4 0.945086 1.77636e-15
	+ 5 1.00009 5.92292e-06
	+ 6 109.47 0.000458215
	+---------------- Step 139000 ----- CPU = 374.5129 (sec) ----------------
	+TotEng = -3388.4367 KinEng = 632.2978 Temp = 291.9121
	+PotEng = -4020.7345 E_bond = 1.6257 E_angle = 3.0940
	+E_dihed = 0.7842 E_impro = 0.0000 E_vdwl = 766.1579
	+E_coul = 14667.6816 E_long = -19460.0779 Press = 459.7389
	+Volume = 10651.6322
	+SHAKE stats (type/ave/delta) on step 140000
	+ 2 1.08984 9.15445e-07
	+ 4 0.944861 0
	+ 5 0.999853 4.0985e-06
	+ 6 109.47 0.000414272
	+---------------- Step 140000 ----- CPU = 377.2043 (sec) ----------------
	+TotEng = -3390.3286 KinEng = 644.2965 Temp = 297.4516
	+PotEng = -4034.6251 E_bond = 0.0244 E_angle = 3.5431
	+E_dihed = 1.4444 E_impro = 0.0000 E_vdwl = 743.8407
	+E_coul = 14675.5914 E_long = -19459.0691 Press = -680.8468
	+Volume = 10940.8623
	+SHAKE stats (type/ave/delta) on step 141000
	+ 2 1.08987 8.46808e-07
	+ 4 0.944892 0
	+ 5 0.999886 6.38968e-06
	+ 6 109.47 0.000594598
	+---------------- Step 141000 ----- CPU = 379.8575 (sec) ----------------
	+TotEng = -3414.6525 KinEng = 618.4048 Temp = 285.4982
	+PotEng = -4033.0573 E_bond = 0.1170 E_angle = 3.9576
	+E_dihed = 0.1154 E_impro = 0.0000 E_vdwl = 737.1935
	+E_coul = 14683.3454 E_long = -19457.7863 Press = -477.6329
	+Volume = 10928.3121
	+SHAKE stats (type/ave/delta) on step 142000
	+ 2 1.08997 5.44939e-06
	+ 4 0.944975 0
	+ 5 0.999975 1.18387e-05
	+ 6 109.47 0.000813081
	+---------------- Step 142000 ----- CPU = 382.5648 (sec) ----------------
	+TotEng = -3450.7286 KinEng = 621.6585 Temp = 287.0003
	+PotEng = -4072.3871 E_bond = 0.6444 E_angle = 2.7032
	+E_dihed = 0.9286 E_impro = 0.0000 E_vdwl = 871.7883
	+E_coul = 14511.3038 E_long = -19459.7554 Press = 1776.0699
	+Volume = 10755.2468
	+SHAKE stats (type/ave/delta) on step 143000
	+ 2 1.09012 1.86876e-07
	+ 4 0.945105 0
	+ 5 1.00011 3.87387e-06
	+ 6 109.47 0.000365974
	+---------------- Step 143000 ----- CPU = 385.2215 (sec) ----------------
	+TotEng = -3317.7021 KinEng = 672.3480 Temp = 310.4020
	+PotEng = -3990.0501 E_bond = 0.5345 E_angle = 2.8940
	+E_dihed = 0.7402 E_impro = 0.0000 E_vdwl = 795.2842
	+E_coul = 14670.4196 E_long = -19459.9227 Press = 522.5836
	+Volume = 11206.5603
	+SHAKE stats (type/ave/delta) on step 144000
	+ 2 1.08998 2.07055e-06
	+ 4 0.94498 0
	+ 5 0.999979 1.00373e-05
	+ 6 109.47 0.000677441
	+---------------- Step 144000 ----- CPU = 387.8426 (sec) ----------------
	+TotEng = -3324.4959 KinEng = 668.4990 Temp = 308.6251
	+PotEng = -3992.9950 E_bond = 0.9171 E_angle = 5.8481
	+E_dihed = 1.4913 E_impro = 0.0000 E_vdwl = 723.8053
	+E_coul = 14732.0971 E_long = -19457.1538 Press = -682.2744
	+Volume = 11034.8280
	+SHAKE stats (type/ave/delta) on step 145000
	+ 2 1.09003 2.09642e-06
	+ 4 0.945024 0
	+ 5 1.00003 5.89547e-06
	+ 6 109.47 0.000749423
	+---------------- Step 145000 ----- CPU = 390.6750 (sec) ----------------
	+TotEng = -3360.9984 KinEng = 650.1703 Temp = 300.1633
	+PotEng = -4011.1687 E_bond = 0.4221 E_angle = 4.7440
	+E_dihed = 0.1364 E_impro = 0.0000 E_vdwl = 777.6670
	+E_coul = 14665.9350 E_long = -19460.0732 Press = 236.3034
	+Volume = 10977.2443
	+SHAKE stats (type/ave/delta) on step 146000
	+ 2 1.08999 1.79345e-06
	+ 4 0.944991 0
	+ 5 0.999991 4.88312e-06
	+ 6 109.47 0.000466271
	+---------------- Step 146000 ----- CPU = 393.2800 (sec) ----------------
	+TotEng = -3363.8585 KinEng = 652.2335 Temp = 301.1158
	+PotEng = -4016.0920 E_bond = 0.4481 E_angle = 6.9286
	+E_dihed = 0.2691 E_impro = 0.0000 E_vdwl = 798.6986
	+E_coul = 14636.2957 E_long = -19458.7320 Press = 385.3284
	+Volume = 11134.8763
	+SHAKE stats (type/ave/delta) on step 147000
	+ 2 1.09001 4.43735e-07
	+ 4 0.94501 0
	+ 5 1.00001 4.23285e-06
	+ 6 109.47 0.000397437
	+---------------- Step 147000 ----- CPU = 395.8574 (sec) ----------------
	+TotEng = -3391.3248 KinEng = 649.2168 Temp = 299.7231
	+PotEng = -4040.5416 E_bond = 1.1981 E_angle = 4.2781
	+E_dihed = 1.1350 E_impro = 0.0000 E_vdwl = 811.6085
	+E_coul = 14597.3352 E_long = -19456.0967 Press = 414.5724
	+Volume = 10969.4680
	+SHAKE stats (type/ave/delta) on step 148000
	+ 2 1.08996 1.38551e-06
	+ 4 0.944964 0
	+ 5 0.999962 3.72398e-06
	+ 6 109.47 0.00040757
	+---------------- Step 148000 ----- CPU = 398.4911 (sec) ----------------
	+TotEng = -3338.5261 KinEng = 680.0864 Temp = 313.9746
	+PotEng = -4018.6125 E_bond = 0.9862 E_angle = 2.5006
	+E_dihed = 2.0004 E_impro = 0.0000 E_vdwl = 761.2831
	+E_coul = 14674.7987 E_long = -19460.1815 Press = 114.7004
	+Volume = 10829.5178
	+SHAKE stats (type/ave/delta) on step 149000
	+ 2 1.09002 1.73463e-06
	+ 4 0.945014 0
	+ 5 1.00002 7.76685e-06
	+ 6 109.47 0.000578892
	+---------------- Step 149000 ----- CPU = 401.0849 (sec) ----------------
	+TotEng = -3438.0137 KinEng = 597.9381 Temp = 276.0493
	+PotEng = -4035.9519 E_bond = 0.6325 E_angle = 3.2185
	+E_dihed = 1.2601 E_impro = 0.0000 E_vdwl = 802.4093
	+E_coul = 14616.0938 E_long = -19459.5661 Press = 344.5974
	+Volume = 11078.4302
	+SHAKE stats (type/ave/delta) on step 150000
	+ 2 1.08999 3.65977e-07
	+ 4 0.944989 0
	+ 5 0.999989 3.96955e-06
	+ 6 109.47 0.00036033
	+---------------- Step 150000 ----- CPU = 403.6757 (sec) ----------------
	+TotEng = -3367.6493 KinEng = 686.1077 Temp = 316.7545
	+PotEng = -4053.7570 E_bond = 0.5076 E_angle = 6.5103
	+E_dihed = 0.7923 E_impro = 0.0000 E_vdwl = 809.0694
	+E_coul = 14588.8689 E_long = -19459.5055 Press = 252.8708
	+Volume = 11030.1351
	+SHAKE stats (type/ave/delta) on step 151000
	+ 2 1.08994 1.03884e-06
	+ 4 0.944944 0
	+ 5 0.999942 4.08398e-06
	+ 6 109.47 0.000403444
	+---------------- Step 151000 ----- CPU = 406.2697 (sec) ----------------
	+TotEng = -3409.7030 KinEng = 654.4674 Temp = 302.1471
	+PotEng = -4064.1704 E_bond = 0.2638 E_angle = 3.1592
	+E_dihed = 0.0959 E_impro = 0.0000 E_vdwl = 814.8078
	+E_coul = 14579.5928 E_long = -19462.0899 Press = 854.6638
	+Volume = 10744.6814
	+SHAKE stats (type/ave/delta) on step 152000
	+ 2 1.08997 2.41076e-06
	+ 4 0.94497 0
	+ 5 0.999973 1.12165e-05
	+ 6 109.47 0.000982904
	+---------------- Step 152000 ----- CPU = 408.9230 (sec) ----------------
	+TotEng = -3363.4593 KinEng = 645.0549 Temp = 297.8017
	+PotEng = -4008.5142 E_bond = 0.2779 E_angle = 2.6203
	+E_dihed = 0.5049 E_impro = 0.0000 E_vdwl = 767.9006
	+E_coul = 14679.9715 E_long = -19459.7893 Press = 17.4809
	+Volume = 10938.3548
	+SHAKE stats (type/ave/delta) on step 153000
	+ 2 1.08996 2.02113e-06
	+ 4 0.944961 0
	+ 5 0.999964 9.43177e-06
	+ 6 109.47 0.00112788
	+---------------- Step 153000 ----- CPU = 411.5986 (sec) ----------------
	+TotEng = -3358.9164 KinEng = 666.2565 Temp = 307.5898
	+PotEng = -4025.1729 E_bond = 0.1638 E_angle = 5.0841
	+E_dihed = 0.1994 E_impro = 0.0000 E_vdwl = 763.8507
	+E_coul = 14666.0322 E_long = -19460.5030 Press = -52.1848
	+Volume = 10938.4671
	+SHAKE stats (type/ave/delta) on step 154000
	+ 2 1.09001 6.99532e-08
	+ 4 0.945007 0
	+ 5 1.00001 3.3608e-06
	+ 6 109.47 0.000348835
	+---------------- Step 154000 ----- CPU = 414.1978 (sec) ----------------
	+TotEng = -3455.6325 KinEng = 632.7683 Temp = 292.1293
	+PotEng = -4088.4008 E_bond = 0.0463 E_angle = 3.9983
	+E_dihed = 0.7236 E_impro = 0.0000 E_vdwl = 757.7438
	+E_coul = 14607.7110 E_long = -19458.6238 Press = -1011.6845
	+Volume = 11121.2163
	+SHAKE stats (type/ave/delta) on step 155000
	+ 2 1.08998 1.77614e-07
	+ 4 0.944986 0
	+ 5 0.999986 3.82419e-06
	+ 6 109.47 0.000364391
	+---------------- Step 155000 ----- CPU = 416.8884 (sec) ----------------
	+TotEng = -3363.4175 KinEng = 655.6873 Temp = 302.7103
	+PotEng = -4019.1048 E_bond = 0.5445 E_angle = 3.1508
	+E_dihed = 1.7492 E_impro = 0.0000 E_vdwl = 774.8011
	+E_coul = 14658.4294 E_long = -19457.7796 Press = 240.8293
	+Volume = 10874.3026
	+SHAKE stats (type/ave/delta) on step 156000
	+ 2 1.09004 6.18912e-07
	+ 4 0.945037 0
	+ 5 1.00004 5.33013e-06
	+ 6 109.47 0.000419394
	+---------------- Step 156000 ----- CPU = 419.5803 (sec) ----------------
	+TotEng = -3401.5392 KinEng = 605.8364 Temp = 279.6957
	+PotEng = -4007.3756 E_bond = 1.0203 E_angle = 1.9873
	+E_dihed = 1.4243 E_impro = 0.0000 E_vdwl = 743.9619
	+E_coul = 14703.0652 E_long = -19458.8346 Press = -134.2477
	+Volume = 10933.6834
	+SHAKE stats (type/ave/delta) on step 157000
	+ 2 1.08997 1.26294e-07
	+ 4 0.944974 0
	+ 5 0.999973 3.68923e-06
	+ 6 109.47 0.000354925
	+---------------- Step 157000 ----- CPU = 422.2433 (sec) ----------------
	+TotEng = -3451.4028 KinEng = 645.1618 Temp = 297.8510
	+PotEng = -4096.5647 E_bond = 0.1887 E_angle = 2.3483
	+E_dihed = 0.4555 E_impro = 0.0000 E_vdwl = 781.3483
	+E_coul = 14577.1347 E_long = -19458.0400 Press = -444.8829
	+Volume = 11019.7801
	+SHAKE stats (type/ave/delta) on step 158000
	+ 2 1.09007 1.14321e-06
	+ 4 0.945066 0
	+ 5 1.00007 7.70244e-06
	+ 6 109.47 0.000725511
	+---------------- Step 158000 ----- CPU = 425.0133 (sec) ----------------
	+TotEng = -3394.0512 KinEng = 641.8616 Temp = 296.3274
	+PotEng = -4035.9127 E_bond = 1.4153 E_angle = 1.9973
	+E_dihed = 0.1594 E_impro = 0.0000 E_vdwl = 790.5261
	+E_coul = 14629.4455 E_long = -19459.4562 Press = 208.6590
	+Volume = 11176.0010
	+SHAKE stats (type/ave/delta) on step 159000
	+ 2 1.08994 5.82959e-07
	+ 4 0.944948 0
	+ 5 0.999945 6.57773e-06
	+ 6 109.47 0.000593057
	+---------------- Step 159000 ----- CPU = 427.9515 (sec) ----------------
	+TotEng = -3385.5779 KinEng = 643.7314 Temp = 297.1906
	+PotEng = -4029.3093 E_bond = 1.3828 E_angle = 3.1112
	+E_dihed = 0.2153 E_impro = 0.0000 E_vdwl = 724.6444
	+E_coul = 14700.8130 E_long = -19459.4759 Press = -1202.8265
	+Volume = 10980.4406
	+SHAKE stats (type/ave/delta) on step 160000
	+ 2 1.08999 5.19324e-06
	+ 4 0.944993 1.66533e-15
	+ 5 0.999996 2.15618e-05
	+ 6 109.47 0.00133458
	+---------------- Step 160000 ----- CPU = 430.9138 (sec) ----------------
	+TotEng = -3388.7564 KinEng = 652.1920 Temp = 301.0967
	+PotEng = -4040.9484 E_bond = 0.2761 E_angle = 2.9631
	+E_dihed = 0.2548 E_impro = 0.0000 E_vdwl = 766.1469
	+E_coul = 14650.6146 E_long = -19461.2039 Press = -248.0523
	+Volume = 10899.5153
	+SHAKE stats (type/ave/delta) on step 161000
	+ 2 1.09009 3.81231e-07
	+ 4 0.945082 0
	+ 5 1.00009 6.57664e-06
	+ 6 109.47 0.000514343
	+---------------- Step 161000 ----- CPU = 433.8431 (sec) ----------------
	+TotEng = -3390.7662 KinEng = 663.8358 Temp = 306.4722
	+PotEng = -4054.6020 E_bond = 0.2406 E_angle = 4.4300
	+E_dihed = 0.3522 E_impro = 0.0000 E_vdwl = 773.3629
	+E_coul = 14627.6192 E_long = -19460.6069 Press = 199.9377
	+Volume = 10908.0638
	+SHAKE stats (type/ave/delta) on step 162000
	+ 2 1.08996 3.01288e-07
	+ 4 0.944962 1.22125e-15
	+ 5 0.99996 4.3598e-06
	+ 6 109.47 0.000389502
	+---------------- Step 162000 ----- CPU = 436.7282 (sec) ----------------
	+TotEng = -3351.2550 KinEng = 654.5839 Temp = 302.2009
	+PotEng = -4005.8388 E_bond = 0.2319 E_angle = 3.1917
	+E_dihed = 0.7008 E_impro = 0.0000 E_vdwl = 785.4763
	+E_coul = 14663.1441 E_long = -19458.5836 Press = 456.7480
	+Volume = 10917.5353
	+SHAKE stats (type/ave/delta) on step 163000
	+ 2 1.09004 1.90203e-06
	+ 4 0.945032 0
	+ 5 1.00003 1.14565e-05
	+ 6 109.47 0.00116019
	+---------------- Step 163000 ----- CPU = 439.6049 (sec) ----------------
	+TotEng = -3327.4852 KinEng = 659.0673 Temp = 304.2707
	+PotEng = -3986.5525 E_bond = 1.6611 E_angle = 3.6879
	+E_dihed = 1.3903 E_impro = 0.0000 E_vdwl = 737.1142
	+E_coul = 14728.5082 E_long = -19458.9141 Press = -57.6768
	+Volume = 10887.0321
	+SHAKE stats (type/ave/delta) on step 164000
	+ 2 1.09005 2.3947e-06
	+ 4 0.945041 0
	+ 5 1.00004 8.70464e-06
	+ 6 109.47 0.00077297
	+---------------- Step 164000 ----- CPU = 442.4622 (sec) ----------------
	+TotEng = -3424.4305 KinEng = 640.6958 Temp = 295.7892
	+PotEng = -4065.1262 E_bond = 0.5796 E_angle = 2.9402
	+E_dihed = 1.1215 E_impro = 0.0000 E_vdwl = 752.8541
	+E_coul = 14640.0501 E_long = -19462.6717 Press = -766.6607
	+Volume = 11059.1988
	+SHAKE stats (type/ave/delta) on step 165000
	+ 2 1.09007 5.37149e-07
	+ 4 0.945058 0
	+ 5 1.00006 3.80805e-06
	+ 6 109.47 0.000378641
	+---------------- Step 165000 ----- CPU = 445.3198 (sec) ----------------
	+TotEng = -3355.8163 KinEng = 673.4387 Temp = 310.9056
	+PotEng = -4029.2551 E_bond = 1.3718 E_angle = 3.6509
	+E_dihed = 0.7111 E_impro = 0.0000 E_vdwl = 730.1570
	+E_coul = 14694.9926 E_long = -19460.1384 Press = -809.3116
	+Volume = 10980.8913
	+SHAKE stats (type/ave/delta) on step 166000
	+ 2 1.08993 6.21995e-07
	+ 4 0.944938 0
	+ 5 0.999936 9.43919e-06
	+ 6 109.47 0.00061006
	+---------------- Step 166000 ----- CPU = 448.1663 (sec) ----------------
	+TotEng = -3371.6102 KinEng = 650.4437 Temp = 300.2895
	+PotEng = -4022.0539 E_bond = 4.5286 E_angle = 2.5242
	+E_dihed = 0.8844 E_impro = 0.0000 E_vdwl = 780.4198
	+E_coul = 14646.6524 E_long = -19457.0633 Press = 1116.5241
	+Volume = 10673.7806
	+SHAKE stats (type/ave/delta) on step 167000
	+ 2 1.08997 4.17079e-07
	+ 4 0.944972 0
	+ 5 0.999972 7.05037e-06
	+ 6 109.47 0.000491988
	+---------------- Step 167000 ----- CPU = 451.0647 (sec) ----------------
	+TotEng = -3376.2873 KinEng = 615.4615 Temp = 284.1393
	+PotEng = -3991.7488 E_bond = 3.8257 E_angle = 3.4686
	+E_dihed = 2.1380 E_impro = 0.0000 E_vdwl = 666.6348
	+E_coul = 14791.4817 E_long = -19459.2976 Press = -1746.3081
	+Volume = 10835.6677
	+SHAKE stats (type/ave/delta) on step 168000
	+ 2 1.09004 2.31928e-07
	+ 4 0.945039 0
	+ 5 1.00004 4.00589e-06
	+ 6 109.47 0.000364571
	+---------------- Step 168000 ----- CPU = 453.8091 (sec) ----------------
	+TotEng = -3371.0782 KinEng = 632.8431 Temp = 292.1639
	+PotEng = -4003.9213 E_bond = 0.1699 E_angle = 3.8397
	+E_dihed = 0.6907 E_impro = 0.0000 E_vdwl = 779.2611
	+E_coul = 14672.2825 E_long = -19460.1653 Press = 332.6559
	+Volume = 11004.1529
	+SHAKE stats (type/ave/delta) on step 169000
	+ 2 1.08998 1.85787e-07
	+ 4 0.944983 0
	+ 5 0.999983 4.13461e-06
	+ 6 109.47 0.000377473
	+---------------- Step 169000 ----- CPU = 456.8774 (sec) ----------------
	+TotEng = -3408.4666 KinEng = 637.1579 Temp = 294.1559
	+PotEng = -4045.6245 E_bond = 0.0731 E_angle = 5.8102
	+E_dihed = 0.4116 E_impro = 0.0000 E_vdwl = 782.4717
	+E_coul = 14624.9582 E_long = -19459.3491 Press = 209.6424
	+Volume = 11006.3771
	+SHAKE stats (type/ave/delta) on step 170000
	+ 2 1.09002 1.57341e-06
	+ 4 0.945021 0
	+ 5 1.00002 8.10826e-06
	+ 6 109.47 0.000784012
	+---------------- Step 170000 ----- CPU = 459.8168 (sec) ----------------
	+TotEng = -3386.6373 KinEng = 610.0571 Temp = 281.6443
	+PotEng = -3996.6944 E_bond = 0.5232 E_angle = 3.4709
	+E_dihed = 2.2041 E_impro = 0.0000 E_vdwl = 801.4342
	+E_coul = 14653.3715 E_long = -19457.6982 Press = 1117.6011
	+Volume = 10703.4712
	+SHAKE stats (type/ave/delta) on step 171000
	+ 2 1.09002 2.58166e-06
	+ 4 0.945017 0
	+ 5 1.00002 1.55481e-05
	+ 6 109.47 0.00172545
	+---------------- Step 171000 ----- CPU = 462.7481 (sec) ----------------
	+TotEng = -3331.0566 KinEng = 652.0840 Temp = 301.0468
	+PotEng = -3983.1406 E_bond = 0.3526 E_angle = 6.3720
	+E_dihed = 0.1703 E_impro = 0.0000 E_vdwl = 722.5216
	+E_coul = 14745.2748 E_long = -19457.8318 Press = -307.1629
	+Volume = 10798.4726
	+SHAKE stats (type/ave/delta) on step 172000
	+ 2 1.08991 2.33209e-06
	+ 4 0.944922 0
	+ 5 0.999918 9.77983e-06
	+ 6 109.47 0.00088632
	+---------------- Step 172000 ----- CPU = 465.6360 (sec) ----------------
	+TotEng = -3366.1652 KinEng = 639.7355 Temp = 295.3459
	+PotEng = -4005.9007 E_bond = 0.5510 E_angle = 5.0328
	+E_dihed = 1.8717 E_impro = 0.0000 E_vdwl = 787.9534
	+E_coul = 14657.9953 E_long = -19459.3049 Press = 220.0978
	+Volume = 11041.1164
	+SHAKE stats (type/ave/delta) on step 173000
	+ 2 1.09009 7.2045e-07
	+ 4 0.945079 7.77156e-16
	+ 5 1.00008 5.09407e-06
	+ 6 109.47 0.000474912
	+---------------- Step 173000 ----- CPU = 468.5763 (sec) ----------------
	+TotEng = -3296.3137 KinEng = 658.6801 Temp = 304.0920
	+PotEng = -3954.9939 E_bond = 0.6691 E_angle = 3.3740
	+E_dihed = 0.2303 E_impro = 0.0000 E_vdwl = 720.7941
	+E_coul = 14778.0459 E_long = -19458.1073 Press = -147.1790
	+Volume = 10843.6575
	+SHAKE stats (type/ave/delta) on step 174000
	+ 2 1.08995 9.69369e-07
	+ 4 0.944958 0
	+ 5 0.999955 8.37924e-06
	+ 6 109.47 0.000692531
	+---------------- Step 174000 ----- CPU = 471.5023 (sec) ----------------
	+TotEng = -3391.5964 KinEng = 640.4043 Temp = 295.6546
	+PotEng = -4032.0007 E_bond = 1.1433 E_angle = 2.7749
	+E_dihed = 0.9863 E_impro = 0.0000 E_vdwl = 739.0087
	+E_coul = 14681.2929 E_long = -19457.2067 Press = -484.5558
	+Volume = 10974.3788
	+SHAKE stats (type/ave/delta) on step 175000
	+ 2 1.08985 3.78535e-06
	+ 4 0.944872 0
	+ 5 0.999867 1.07889e-05
	+ 6 109.47 0.000923077
	+---------------- Step 175000 ----- CPU = 474.3484 (sec) ----------------
	+TotEng = -3369.9114 KinEng = 656.3962 Temp = 303.0376
	+PotEng = -4026.3076 E_bond = 0.2575 E_angle = 2.7235
	+E_dihed = 0.0299 E_impro = 0.0000 E_vdwl = 795.8323
	+E_coul = 14634.0235 E_long = -19459.1743 Press = 637.6820
	+Volume = 10947.5504
	+SHAKE stats (type/ave/delta) on step 176000
	+ 2 1.09001 1.46084e-06
	+ 4 0.945008 0
	+ 5 1.00001 9.73483e-06
	+ 6 109.47 0.00113736
	+---------------- Step 176000 ----- CPU = 477.2655 (sec) ----------------
	+TotEng = -3393.1620 KinEng = 660.1761 Temp = 304.7827
	+PotEng = -4053.3381 E_bond = 0.4591 E_angle = 2.2683
	+E_dihed = 0.2591 E_impro = 0.0000 E_vdwl = 767.7547
	+E_coul = 14634.0881 E_long = -19458.1673 Press = -518.9488
	+Volume = 11065.8628
	+SHAKE stats (type/ave/delta) on step 177000
	+ 2 1.09005 6.18789e-08
	+ 4 0.945041 0
	+ 5 1.00004 3.68972e-06
	+ 6 109.47 0.000355252
	+---------------- Step 177000 ----- CPU = 480.2023 (sec) ----------------
	+TotEng = -3414.7977 KinEng = 623.6280 Temp = 287.9095
	+PotEng = -4038.4257 E_bond = 0.2688 E_angle = 3.2856
	+E_dihed = 2.3537 E_impro = 0.0000 E_vdwl = 800.1642
	+E_coul = 14615.3010 E_long = -19459.7990 Press = 274.0742
	+Volume = 11176.5361
	+SHAKE stats (type/ave/delta) on step 178000
	+ 2 1.08999 1.92941e-06
	+ 4 0.944994 0
	+ 5 0.999995 4.84827e-06
	+ 6 109.47 0.000488907
	+---------------- Step 178000 ----- CPU = 483.0960 (sec) ----------------
	+TotEng = -3362.4030 KinEng = 639.0824 Temp = 295.0443
	+PotEng = -4001.4854 E_bond = 0.3230 E_angle = 3.7547
	+E_dihed = 0.5351 E_impro = 0.0000 E_vdwl = 722.1814
	+E_coul = 14730.1628 E_long = -19458.4424 Press = -846.2395
	+Volume = 11041.5422
	+SHAKE stats (type/ave/delta) on step 179000
	+ 2 1.09013 5.80762e-08
	+ 4 0.94511 0
	+ 5 1.00012 3.58809e-06
	+ 6 109.47 0.000339472
	+---------------- Step 179000 ----- CPU = 486.0960 (sec) ----------------
	+TotEng = -3387.6000 KinEng = 640.7062 Temp = 295.7940
	+PotEng = -4028.3063 E_bond = 0.8249 E_angle = 3.1503
	+E_dihed = 1.7322 E_impro = 0.0000 E_vdwl = 770.1569
	+E_coul = 14654.4759 E_long = -19458.6465 Press = -70.2032
	+Volume = 10967.1974
	+SHAKE stats (type/ave/delta) on step 180000
	+ 2 1.08997 1.7081e-06
	+ 4 0.944978 0
	+ 5 0.999977 9.59305e-06
	+ 6 109.47 0.000773202
	+---------------- Step 180000 ----- CPU = 488.9662 (sec) ----------------
	+TotEng = -3390.1795 KinEng = 652.2288 Temp = 301.1136
	+PotEng = -4042.4082 E_bond = 0.8166 E_angle = 4.4020
	+E_dihed = 0.3680 E_impro = 0.0000 E_vdwl = 800.0310
	+E_coul = 14612.0365 E_long = -19460.0623 Press = 809.1873
	+Volume = 10871.4382
	+SHAKE stats (type/ave/delta) on step 181000
	+ 2 1.08997 1.91639e-07
	+ 4 0.944976 0
	+ 5 0.999976 4.8419e-06
	+ 6 109.47 0.000388041
	+---------------- Step 181000 ----- CPU = 491.8353 (sec) ----------------
	+TotEng = -3403.2000 KinEng = 644.6851 Temp = 297.6310
	+PotEng = -4047.8852 E_bond = 0.3166 E_angle = 3.1032
	+E_dihed = 0.8693 E_impro = 0.0000 E_vdwl = 796.7703
	+E_coul = 14609.3837 E_long = -19458.3283 Press = 219.2020
	+Volume = 11160.7988
	+SHAKE stats (type/ave/delta) on step 182000
	+ 2 1.09001 7.58619e-08
	+ 4 0.945008 0
	+ 5 1.00001 3.81807e-06
	+ 6 109.47 0.000383771
	+---------------- Step 182000 ----- CPU = 494.7437 (sec) ----------------
	+TotEng = -3393.3734 KinEng = 634.5455 Temp = 292.9498
	+PotEng = -4027.9190 E_bond = 1.6727 E_angle = 1.8484
	+E_dihed = 0.9728 E_impro = 0.0000 E_vdwl = 789.2256
	+E_coul = 14636.9799 E_long = -19458.6183 Press = 640.8374
	+Volume = 10833.9048
	+SHAKE stats (type/ave/delta) on step 183000
	+ 2 1.09019 1.38671e-06
	+ 4 0.945168 0
	+ 5 1.00018 6.6883e-06
	+ 6 109.47 0.000682941
	+---------------- Step 183000 ----- CPU = 497.5807 (sec) ----------------
	+TotEng = -3379.8031 KinEng = 676.1199 Temp = 312.1434
	+PotEng = -4055.9230 E_bond = 0.1525 E_angle = 2.1917
	+E_dihed = 0.6853 E_impro = 0.0000 E_vdwl = 738.1735
	+E_coul = 14662.2298 E_long = -19459.3559 Press = -675.0467
	+Volume = 11017.9663
	+SHAKE stats (type/ave/delta) on step 184000
	+ 2 1.08998 5.61132e-07
	+ 4 0.944986 0
	+ 5 0.999985 5.1441e-06
	+ 6 109.47 0.000488081
	+---------------- Step 184000 ----- CPU = 500.5051 (sec) ----------------
	+TotEng = -3428.0262 KinEng = 656.0106 Temp = 302.8596
	+PotEng = -4084.0368 E_bond = 0.1507 E_angle = 1.1329
	+E_dihed = 0.9198 E_impro = 0.0000 E_vdwl = 759.3011
	+E_coul = 14615.3648 E_long = -19460.9062 Press = -329.7866
	+Volume = 10755.2620
	+SHAKE stats (type/ave/delta) on step 185000
	+ 2 1.09004 1.23635e-06
	+ 4 0.945037 0
	+ 5 1.00004 9.03294e-06
	+ 6 109.47 0.000924685
	+---------------- Step 185000 ----- CPU = 503.3533 (sec) ----------------
	+TotEng = -3386.1549 KinEng = 625.7773 Temp = 288.9018
	+PotEng = -4011.9322 E_bond = 0.0663 E_angle = 2.4660
	+E_dihed = 0.1391 E_impro = 0.0000 E_vdwl = 790.1772
	+E_coul = 14652.6469 E_long = -19457.4278 Press = 519.2247
	+Volume = 10902.5193
	+SHAKE stats (type/ave/delta) on step 186000
	+ 2 1.0901 1.69927e-07
	+ 4 0.94509 0
	+ 5 1.0001 3.51708e-06
	+ 6 109.47 0.000384607
	+---------------- Step 186000 ----- CPU = 506.1682 (sec) ----------------
	+TotEng = -3292.5670 KinEng = 659.1161 Temp = 304.2933
	+PotEng = -3951.6831 E_bond = 0.5038 E_angle = 2.7354
	+E_dihed = 1.9774 E_impro = 0.0000 E_vdwl = 679.5818
	+E_coul = 14822.9657 E_long = -19459.4471 Press = -1235.6294
	+Volume = 11188.8695
	+SHAKE stats (type/ave/delta) on step 187000
	+ 2 1.08984 1.5263e-06
	+ 4 0.944858 6.66134e-16
	+ 5 0.999852 1.06847e-05
	+ 6 109.47 0.00103209
	+---------------- Step 187000 ----- CPU = 509.0191 (sec) ----------------
	+TotEng = -3392.7115 KinEng = 659.3216 Temp = 304.3882
	+PotEng = -4052.0330 E_bond = 0.4303 E_angle = 4.7803
	+E_dihed = 3.4023 E_impro = 0.0000 E_vdwl = 819.1488
	+E_coul = 14578.7802 E_long = -19458.5749 Press = 662.8410
	+Volume = 10991.1529
	+SHAKE stats (type/ave/delta) on step 188000
	+ 2 1.09006 2.42696e-06
	+ 4 0.945048 0
	+ 5 1.00005 8.85107e-06
	+ 6 109.47 0.00091456
	+---------------- Step 188000 ----- CPU = 511.9809 (sec) ----------------
	+TotEng = -3346.7194 KinEng = 636.7620 Temp = 293.9731
	+PotEng = -3983.4814 E_bond = 0.4150 E_angle = 2.6654
	+E_dihed = 1.8234 E_impro = 0.0000 E_vdwl = 765.6696
	+E_coul = 14705.4106 E_long = -19459.4655 Press = 601.0924
	+Volume = 10916.9613
	+SHAKE stats (type/ave/delta) on step 189000
	+ 2 1.09002 1.40774e-07
	+ 4 0.945021 0
	+ 5 1.00002 5.30675e-06
	+ 6 109.47 0.000430727
	+---------------- Step 189000 ----- CPU = 514.9147 (sec) ----------------
	+TotEng = -3412.6425 KinEng = 620.6166 Temp = 286.5193
	+PotEng = -4033.2590 E_bond = 1.1649 E_angle = 3.5453
	+E_dihed = 0.5162 E_impro = 0.0000 E_vdwl = 746.1472
	+E_coul = 14673.8993 E_long = -19458.5321 Press = -438.2713
	+Volume = 10845.5740
	+SHAKE stats (type/ave/delta) on step 190000
	+ 2 1.08994 1.69763e-06
	+ 4 0.944945 0
	+ 5 0.999943 7.82275e-06
	+ 6 109.47 0.000865487
	+---------------- Step 190000 ----- CPU = 517.7559 (sec) ----------------
	+TotEng = -3417.8160 KinEng = 630.0876 Temp = 290.8917
	+PotEng = -4047.9036 E_bond = 0.1633 E_angle = 3.0480
	+E_dihed = 0.0980 E_impro = 0.0000 E_vdwl = 773.7939
	+E_coul = 14634.8538 E_long = -19459.8606 Press = -40.3336
	+Volume = 10860.7767
	+SHAKE stats (type/ave/delta) on step 191000
	+ 2 1.09002 1.02061e-06
	+ 4 0.945016 0
	+ 5 1.00002 5.12875e-06
	+ 6 109.47 0.000527182
	+---------------- Step 191000 ----- CPU = 520.7277 (sec) ----------------
	+TotEng = -3395.2827 KinEng = 653.8014 Temp = 301.8396
	+PotEng = -4049.0841 E_bond = 0.0274 E_angle = 3.4096
	+E_dihed = 1.4733 E_impro = 0.0000 E_vdwl = 709.1326
	+E_coul = 14698.0104 E_long = -19461.1374 Press = -1441.6131
	+Volume = 10959.4672
	+SHAKE stats (type/ave/delta) on step 192000
	+ 2 1.09006 1.25225e-06
	+ 4 0.945053 0
	+ 5 1.00006 7.49549e-06
	+ 6 109.47 0.000534165
	+---------------- Step 192000 ----- CPU = 523.5951 (sec) ----------------
	+TotEng = -3387.2793 KinEng = 657.8198 Temp = 303.6948
	+PotEng = -4045.0991 E_bond = 1.5448 E_angle = 2.0383
	+E_dihed = 0.6696 E_impro = 0.0000 E_vdwl = 766.0695
	+E_coul = 14644.6857 E_long = -19460.1070 Press = 152.2151
	+Volume = 10837.9514
	+SHAKE stats (type/ave/delta) on step 193000
	+ 2 1.09009 1.63778e-06
	+ 4 0.94508 0
	+ 5 1.00009 6.25176e-06
	+ 6 109.47 0.000489956
	+---------------- Step 193000 ----- CPU = 526.5141 (sec) ----------------
	+TotEng = -3387.9505 KinEng = 653.3738 Temp = 301.6422
	+PotEng = -4041.3242 E_bond = 0.2545 E_angle = 2.2588
	+E_dihed = 1.1720 E_impro = 0.0000 E_vdwl = 728.7280
	+E_coul = 14682.9233 E_long = -19456.6609 Press = -291.9944
	+Volume = 10749.6380
	+SHAKE stats (type/ave/delta) on step 194000
	+ 2 1.09007 3.05483e-06
	+ 4 0.94506 0
	+ 5 1.00006 7.74286e-06
	+ 6 109.47 0.000623055
	+---------------- Step 194000 ----- CPU = 529.4024 (sec) ----------------
	+TotEng = -3302.3436 KinEng = 658.2621 Temp = 303.8990
	+PotEng = -3960.6057 E_bond = 0.6391 E_angle = 3.3090
	+E_dihed = 0.1508 E_impro = 0.0000 E_vdwl = 696.9199
	+E_coul = 14796.4695 E_long = -19458.0940 Press = -667.9391
	+Volume = 10815.4288
	+SHAKE stats (type/ave/delta) on step 195000
	+ 2 1.08999 7.02981e-07
	+ 4 0.944991 0
	+ 5 0.999991 4.21187e-06
	+ 6 109.47 0.000461249
	+---------------- Step 195000 ----- CPU = 532.2690 (sec) ----------------
	+TotEng = -3290.1191 KinEng = 656.8624 Temp = 303.2528
	+PotEng = -3946.9815 E_bond = 0.6619 E_angle = 2.8609
	+E_dihed = 0.8783 E_impro = 0.0000 E_vdwl = 698.6491
	+E_coul = 14810.0406 E_long = -19460.0723 Press = -1011.4882
	+Volume = 11344.5619
	+SHAKE stats (type/ave/delta) on step 196000
	+ 2 1.09009 3.37905e-07
	+ 4 0.945079 0
	+ 5 1.00008 4.30135e-06
	+ 6 109.47 0.000399243
	+---------------- Step 196000 ----- CPU = 535.1300 (sec) ----------------
	+TotEng = -3418.9473 KinEng = 632.5817 Temp = 292.0432
	+PotEng = -4051.5290 E_bond = 1.0356 E_angle = 3.2413
	+E_dihed = 0.1203 E_impro = 0.0000 E_vdwl = 807.5582
	+E_coul = 14595.5128 E_long = -19458.9972 Press = 648.0350
	+Volume = 10798.1933
	+SHAKE stats (type/ave/delta) on step 197000
	+ 2 1.09009 1.05928e-07
	+ 4 0.945077 0
	+ 5 1.00008 3.44408e-06
	+ 6 109.47 0.000360129
	+---------------- Step 197000 ----- CPU = 538.0433 (sec) ----------------
	+TotEng = -3344.0022 KinEng = 681.7051 Temp = 314.7219
	+PotEng = -4025.7072 E_bond = 0.0858 E_angle = 2.7816
	+E_dihed = 0.5267 E_impro = 0.0000 E_vdwl = 788.3437
	+E_coul = 14642.2164 E_long = -19459.6614 Press = 284.1911
	+Volume = 11124.7803
	+SHAKE stats (type/ave/delta) on step 198000
	+ 2 1.08995 9.66334e-07
	+ 4 0.944955 0
	+ 5 0.999952 7.10471e-06
	+ 6 109.47 0.000697761
	+---------------- Step 198000 ----- CPU = 540.9814 (sec) ----------------
	+TotEng = -3362.6360 KinEng = 660.0432 Temp = 304.7213
	+PotEng = -4022.6792 E_bond = 0.6091 E_angle = 1.7618
	+E_dihed = 0.3758 E_impro = 0.0000 E_vdwl = 741.9640
	+E_coul = 14690.9194 E_long = -19458.3092 Press = -408.4661
	+Volume = 10912.4019
	+SHAKE stats (type/ave/delta) on step 199000
	+ 2 1.09006 5.10502e-07
	+ 4 0.94505 0
	+ 5 1.00005 5.69278e-06
	+ 6 109.47 0.000507024
	+---------------- Step 199000 ----- CPU = 543.8190 (sec) ----------------
	+TotEng = -3400.4143 KinEng = 629.2157 Temp = 290.4892
	+PotEng = -4029.6301 E_bond = 0.0620 E_angle = 3.1092
	+E_dihed = 0.9791 E_impro = 0.0000 E_vdwl = 800.3738
	+E_coul = 14625.7561 E_long = -19459.9103 Press = 256.1492
	+Volume = 11151.6821
	+SHAKE stats (type/ave/delta) on step 200000
	+ 2 1.08997 2.92252e-06
	+ 4 0.944975 0
	+ 5 0.999975 1.64273e-05
	+ 6 109.47 0.00168473
	+---------------- Step 200000 ----- CPU = 546.7019 (sec) ----------------
	+TotEng = -3385.6784 KinEng = 649.4002 Temp = 299.8077
	+PotEng = -4035.0785 E_bond = 1.0174 E_angle = 2.2324
	+E_dihed = 0.3367 E_impro = 0.0000 E_vdwl = 769.1386
	+E_coul = 14653.2430 E_long = -19461.0466 Press = 94.3847
	+Volume = 10898.4988
	+SHAKE stats (type/ave/delta) on step 201000
	+ 2 1.09004 7.53478e-07
	+ 4 0.945035 0
	+ 5 1.00004 5.14294e-06
	+ 6 109.47 0.000371104
	+---------------- Step 201000 ----- CPU = 549.7059 (sec) ----------------
	+TotEng = -3404.6124 KinEng = 645.1091 Temp = 297.8267
	+PotEng = -4049.7215 E_bond = 0.0101 E_angle = 3.7739
	+E_dihed = 1.3747 E_impro = 0.0000 E_vdwl = 781.5914
	+E_coul = 14622.9965 E_long = -19459.4682 Press = 124.8549
	+Volume = 10876.5839
	+SHAKE stats (type/ave/delta) on step 202000
	+ 2 1.09003 3.75903e-07
	+ 4 0.945025 0
	+ 5 1.00003 4.32677e-06
	+ 6 109.47 0.000421092
	+---------------- Step 202000 ----- CPU = 552.7276 (sec) ----------------
	+TotEng = -3407.3310 KinEng = 636.2218 Temp = 293.7237
	+PotEng = -4043.5528 E_bond = 0.0400 E_angle = 2.3229
	+E_dihed = 0.3705 E_impro = 0.0000 E_vdwl = 740.7393
	+E_coul = 14673.4714 E_long = -19460.4970 Press = -747.7678
	+Volume = 10947.2159
	+SHAKE stats (type/ave/delta) on step 203000
	+ 2 1.08999 3.4359e-07
	+ 4 0.944991 0
	+ 5 0.999992 4.89384e-06
	+ 6 109.47 0.000358298
	+---------------- Step 203000 ----- CPU = 555.5628 (sec) ----------------
	+TotEng = -3343.0954 KinEng = 664.2807 Temp = 306.6776
	+PotEng = -4007.3761 E_bond = 0.1939 E_angle = 2.7949
	+E_dihed = 0.1248 E_impro = 0.0000 E_vdwl = 774.3552
	+E_coul = 14675.9417 E_long = -19460.7866 Press = 294.7674
	+Volume = 10984.8229
	+SHAKE stats (type/ave/delta) on step 204000
	+ 2 1.09 1.99923e-07
	+ 4 0.944998 0
	+ 5 0.999999 4.52082e-06
	+ 6 109.47 0.000380895
	+---------------- Step 204000 ----- CPU = 558.4328 (sec) ----------------
	+TotEng = -3397.5580 KinEng = 663.7265 Temp = 306.4218
	+PotEng = -4061.2845 E_bond = 0.2672 E_angle = 4.6545
	+E_dihed = 0.8573 E_impro = 0.0000 E_vdwl = 799.7168
	+E_coul = 14588.0090 E_long = -19454.7893 Press = 234.9510
	+Volume = 11051.1062
	+SHAKE stats (type/ave/delta) on step 205000
	+ 2 1.08995 1.77426e-07
	+ 4 0.944957 0
	+ 5 0.999955 4.19462e-06
	+ 6 109.47 0.000378392
	+---------------- Step 205000 ----- CPU = 561.3302 (sec) ----------------
	+TotEng = -3394.1000 KinEng = 634.1772 Temp = 292.7798
	+PotEng = -4028.2772 E_bond = 0.2967 E_angle = 2.0040
	+E_dihed = 0.1705 E_impro = 0.0000 E_vdwl = 802.0532
	+E_coul = 14624.3435 E_long = -19457.1451 Press = 662.6146
	+Volume = 10900.3056
	+SHAKE stats (type/ave/delta) on step 206000
	+ 2 1.08992 6.0567e-07
	+ 4 0.944929 0
	+ 5 0.999925 8.54573e-06
	+ 6 109.47 0.000695662
	+---------------- Step 206000 ----- CPU = 564.1806 (sec) ----------------
	+TotEng = -3415.7989 KinEng = 640.4835 Temp = 295.6912
	+PotEng = -4056.2824 E_bond = 0.7549 E_angle = 5.2896
	+E_dihed = 0.2585 E_impro = 0.0000 E_vdwl = 744.2845
	+E_coul = 14654.2329 E_long = -19461.1028 Press = -1015.8758
	+Volume = 11168.7788
	+SHAKE stats (type/ave/delta) on step 207000
	+ 2 1.09001 2.86681e-06
	+ 4 0.945011 0
	+ 5 1.00001 1.14407e-05
	+ 6 109.47 0.000886968
	+---------------- Step 207000 ----- CPU = 567.1293 (sec) ----------------
	+TotEng = -3363.3976 KinEng = 668.1823 Temp = 308.4789
	+PotEng = -4031.5799 E_bond = 0.0876 E_angle = 1.3337
	+E_dihed = 1.3494 E_impro = 0.0000 E_vdwl = 778.9117
	+E_coul = 14645.0143 E_long = -19458.2766 Press = 385.8809
	+Volume = 10993.2517
	+SHAKE stats (type/ave/delta) on step 208000
	+ 2 1.08995 9.17371e-07
	+ 4 0.944953 0
	+ 5 0.999952 4.94714e-06
	+ 6 109.47 0.000465036
	+---------------- Step 208000 ----- CPU = 570.0705 (sec) ----------------
	+TotEng = -3353.9873 KinEng = 643.5489 Temp = 297.1064
	+PotEng = -3997.5361 E_bond = 0.4835 E_angle = 5.3239
	+E_dihed = 0.2264 E_impro = 0.0000 E_vdwl = 746.2455
	+E_coul = 14709.9435 E_long = -19459.7589 Press = -467.3970
	+Volume = 11118.2220
	+SHAKE stats (type/ave/delta) on step 209000
	+ 2 1.08994 2.27645e-07
	+ 4 0.944947 0
	+ 5 0.999945 4.56632e-06
	+ 6 109.47 0.00043758
	+---------------- Step 209000 ----- CPU = 572.9830 (sec) ----------------
	+TotEng = -3425.8821 KinEng = 628.5473 Temp = 290.1806
	+PotEng = -4054.4294 E_bond = 1.2541 E_angle = 3.1635
	+E_dihed = 0.2162 E_impro = 0.0000 E_vdwl = 821.3646
	+E_coul = 14578.1084 E_long = -19458.5362 Press = 1400.6956
	+Volume = 10532.3028
	+SHAKE stats (type/ave/delta) on step 210000
	+ 2 1.09004 1.98475e-06
	+ 4 0.945036 0
	+ 5 1.00004 1.31373e-05
	+ 6 109.47 0.00103721
	+---------------- Step 210000 ----- CPU = 575.8512 (sec) ----------------
	+TotEng = -3394.2950 KinEng = 689.1300 Temp = 318.1498
	+PotEng = -4083.4250 E_bond = 0.2987 E_angle = 4.0463
	+E_dihed = 0.1167 E_impro = 0.0000 E_vdwl = 786.7796
	+E_coul = 14585.9331 E_long = -19460.5994 Press = 422.4955
	+Volume = 10732.6754
	+SHAKE stats (type/ave/delta) on step 211000
	+ 2 1.08994 3.30614e-07
	+ 4 0.94495 0
	+ 5 0.999947 4.2767e-06
	+ 6 109.47 0.000358131
	+---------------- Step 211000 ----- CPU = 578.7337 (sec) ----------------
	+TotEng = -3350.3318 KinEng = 661.2270 Temp = 305.2678
	+PotEng = -4011.5589 E_bond = 0.4606 E_angle = 2.8306
	+E_dihed = 1.0930 E_impro = 0.0000 E_vdwl = 778.3254
	+E_coul = 14667.2987 E_long = -19461.5673 Press = 140.6661
	+Volume = 10947.0062
	+SHAKE stats (type/ave/delta) on step 212000
	+ 2 1.08997 2.65038e-06
	+ 4 0.944972 0
	+ 5 0.999971 8.06909e-06
	+ 6 109.47 0.000795902
	+---------------- Step 212000 ----- CPU = 581.7227 (sec) ----------------
	+TotEng = -3414.7018 KinEng = 640.9378 Temp = 295.9009
	+PotEng = -4055.6396 E_bond = 0.5656 E_angle = 1.3222
	+E_dihed = 0.4939 E_impro = 0.0000 E_vdwl = 835.4211
	+E_coul = 14566.1170 E_long = -19459.5594 Press = 1255.1825
	+Volume = 10905.0925
	+SHAKE stats (type/ave/delta) on step 213000
	+ 2 1.09005 8.43159e-07
	+ 4 0.945045 0
	+ 5 1.00005 1.00085e-05
	+ 6 109.47 0.000631758
	+---------------- Step 213000 ----- CPU = 584.5095 (sec) ----------------
	+TotEng = -3385.7545 KinEng = 648.6643 Temp = 299.4680
	+PotEng = -4034.4188 E_bond = 0.0891 E_angle = 6.6945
	+E_dihed = 0.1547 E_impro = 0.0000 E_vdwl = 779.9288
	+E_coul = 14635.9489 E_long = -19457.2347 Press = 113.7676
	+Volume = 10965.0923
	+SHAKE stats (type/ave/delta) on step 214000
	+ 2 1.09007 6.72246e-07
	+ 4 0.945062 0
	+ 5 1.00007 8.31148e-06
	+ 6 109.47 0.000726065
	+---------------- Step 214000 ----- CPU = 587.2099 (sec) ----------------
	+TotEng = -3425.1897 KinEng = 659.4864 Temp = 304.4642
	+PotEng = -4084.6761 E_bond = 0.1088 E_angle = 4.0652
	+E_dihed = 0.2455 E_impro = 0.0000 E_vdwl = 851.0412
	+E_coul = 14518.8620 E_long = -19458.9987 Press = 1145.7078
	+Volume = 11032.8647
	+SHAKE stats (type/ave/delta) on step 215000
	+ 2 1.08999 4.24432e-07
	+ 4 0.944987 0
	+ 5 0.999987 4.10508e-06
	+ 6 109.47 0.000392625
	+---------------- Step 215000 ----- CPU = 589.9800 (sec) ----------------
	+TotEng = -3327.7673 KinEng = 659.9487 Temp = 304.6777
	+PotEng = -3987.7161 E_bond = 0.2190 E_angle = 4.1732
	+E_dihed = 0.5265 E_impro = 0.0000 E_vdwl = 756.9385
	+E_coul = 14707.8511 E_long = -19457.4244 Press = 176.1796
	+Volume = 10991.7868
	+SHAKE stats (type/ave/delta) on step 216000
	+ 2 1.09005 3.45156e-06
	+ 4 0.945047 0
	+ 5 1.00005 9.01241e-06
	+ 6 109.47 0.00100723
	+---------------- Step 216000 ----- CPU = 592.6591 (sec) ----------------
	+TotEng = -3425.6797 KinEng = 625.7368 Temp = 288.8831
	+PotEng = -4051.4165 E_bond = 0.3513 E_angle = 3.2554
	+E_dihed = 0.1150 E_impro = 0.0000 E_vdwl = 793.0894
	+E_coul = 14611.4728 E_long = -19459.7005 Press = 130.6747
	+Volume = 10963.1356
	+SHAKE stats (type/ave/delta) on step 217000
	+ 2 1.0899 3.12046e-07
	+ 4 0.944914 0
	+ 5 0.99991 5.35406e-06
	+ 6 109.47 0.00046295
	+---------------- Step 217000 ----- CPU = 595.3590 (sec) ----------------
	+TotEng = -3394.3192 KinEng = 659.9097 Temp = 304.6597
	+PotEng = -4054.2289 E_bond = 0.1880 E_angle = 3.0353
	+E_dihed = 0.9759 E_impro = 0.0000 E_vdwl = 799.8853
	+E_coul = 14599.7759 E_long = -19458.0893 Press = 364.1367
	+Volume = 11021.5138
	+SHAKE stats (type/ave/delta) on step 218000
	+ 2 1.08997 2.35709e-07
	+ 4 0.944976 0
	+ 5 0.999975 4.85283e-06
	+ 6 109.47 0.000418276
	+---------------- Step 218000 ----- CPU = 598.0469 (sec) ----------------
	+TotEng = -3329.2265 KinEng = 649.8518 Temp = 300.0163
	+PotEng = -3979.0782 E_bond = 0.3751 E_angle = 3.3746
	+E_dihed = 0.3020 E_impro = 0.0000 E_vdwl = 750.5984
	+E_coul = 14723.8907 E_long = -19457.6191 Press = 331.6604
	+Volume = 10870.8296
	+SHAKE stats (type/ave/delta) on step 219000
	+ 2 1.09002 2.75258e-07
	+ 4 0.945013 0
	+ 5 1.00002 4.36587e-06
	+ 6 109.47 0.000430968
	+---------------- Step 219000 ----- CPU = 600.8047 (sec) ----------------
	+TotEng = -3419.8841 KinEng = 647.6225 Temp = 298.9871
	+PotEng = -4067.5066 E_bond = 0.4614 E_angle = 4.5907
	+E_dihed = 0.5066 E_impro = 0.0000 E_vdwl = 817.0505
	+E_coul = 14568.7111 E_long = -19458.8269 Press = 634.0428
	+Volume = 11005.0530
	+SHAKE stats (type/ave/delta) on step 220000
	+ 2 1.08999 1.94386e-07
	+ 4 0.944994 0
	+ 5 0.999995 3.88209e-06
	+ 6 109.47 0.000351109
	+---------------- Step 220000 ----- CPU = 603.5019 (sec) ----------------
	+TotEng = -3428.4133 KinEng = 591.6126 Temp = 273.1290
	+PotEng = -4020.0259 E_bond = 0.6257 E_angle = 1.8848
	+E_dihed = 0.7423 E_impro = 0.0000 E_vdwl = 715.8227
	+E_coul = 14718.6594 E_long = -19457.7607 Press = -1123.2735
	+Volume = 11066.9072
	+SHAKE stats (type/ave/delta) on step 221000
	+ 2 1.09008 1.68589e-06
	+ 4 0.945069 0
	+ 5 1.00007 7.44279e-06
	+ 6 109.47 0.000667545
	+---------------- Step 221000 ----- CPU = 606.3943 (sec) ----------------
	+TotEng = -3392.8155 KinEng = 638.5007 Temp = 294.7758
	+PotEng = -4031.3161 E_bond = 2.1748 E_angle = 2.6676
	+E_dihed = 0.0605 E_impro = 0.0000 E_vdwl = 774.8507
	+E_coul = 14649.5929 E_long = -19460.6626 Press = 66.0962
	+Volume = 10962.3029
	+SHAKE stats (type/ave/delta) on step 222000
	+ 2 1.08992 1.5137e-06
	+ 4 0.944932 0
	+ 5 0.999929 5.38712e-06
	+ 6 109.47 0.000576722
	+---------------- Step 222000 ----- CPU = 609.2516 (sec) ----------------
	+TotEng = -3425.3465 KinEng = 589.9124 Temp = 272.3441
	+PotEng = -4015.2589 E_bond = 0.4724 E_angle = 2.0539
	+E_dihed = 3.2460 E_impro = 0.0000 E_vdwl = 731.4686
	+E_coul = 14707.9588 E_long = -19460.4586 Press = -1129.3419
	+Volume = 11297.0481
	+SHAKE stats (type/ave/delta) on step 223000
	+ 2 1.08996 1.41118e-06
	+ 4 0.944967 0
	+ 5 0.999966 5.35511e-06
	+ 6 109.47 0.000439631
	+---------------- Step 223000 ----- CPU = 612.0323 (sec) ----------------
	+TotEng = -3402.6147 KinEng = 628.4854 Temp = 290.1521
	+PotEng = -4031.1001 E_bond = 0.0451 E_angle = 3.9913
	+E_dihed = 0.2312 E_impro = 0.0000 E_vdwl = 781.3813
	+E_coul = 14642.4901 E_long = -19459.2393 Press = 291.9202
	+Volume = 10901.7019
	+SHAKE stats (type/ave/delta) on step 224000
	+ 2 1.08991 1.88858e-07
	+ 4 0.944922 0
	+ 5 0.999919 3.87877e-06
	+ 6 109.47 0.000367156
	+---------------- Step 224000 ----- CPU = 614.7583 (sec) ----------------
	+TotEng = -3345.0349 KinEng = 661.8292 Temp = 305.5458
	+PotEng = -4006.8641 E_bond = 0.6157 E_angle = 5.2709
	+E_dihed = 0.8887 E_impro = 0.0000 E_vdwl = 795.7278
	+E_coul = 14647.9570 E_long = -19457.3243 Press = 426.8377
	+Volume = 11050.7751
	+SHAKE stats (type/ave/delta) on step 225000
	+ 2 1.08996 2.78683e-06
	+ 4 0.944967 0
	+ 5 0.999964 8.78687e-06
	+ 6 109.47 0.00100823
	+---------------- Step 225000 ----- CPU = 617.4566 (sec) ----------------
	+TotEng = -3313.6906 KinEng = 660.8554 Temp = 305.0963
	+PotEng = -3974.5460 E_bond = 0.6002 E_angle = 5.5074
	+E_dihed = 0.6081 E_impro = 0.0000 E_vdwl = 720.2693
	+E_coul = 14758.2814 E_long = -19459.8125 Press = -874.7626
	+Volume = 11310.3686
	+SHAKE stats (type/ave/delta) on step 226000
	+ 2 1.09003 4.47219e-07
	+ 4 0.945028 0
	+ 5 1.00003 5.63504e-06
	+ 6 109.47 0.000373029
	+---------------- Step 226000 ----- CPU = 620.2104 (sec) ----------------
	+TotEng = -3350.0834 KinEng = 651.5946 Temp = 300.8209
	+PotEng = -4001.6781 E_bond = 0.0685 E_angle = 2.3123
	+E_dihed = 0.4132 E_impro = 0.0000 E_vdwl = 780.6503
	+E_coul = 14672.4664 E_long = -19457.5888 Press = 558.0139
	+Volume = 10896.4138
	+SHAKE stats (type/ave/delta) on step 227000
	+ 2 1.08997 1.21699e-06
	+ 4 0.944972 0
	+ 5 0.999975 1.07225e-05
	+ 6 109.47 0.000891917
	+---------------- Step 227000 ----- CPU = 622.8756 (sec) ----------------
	+TotEng = -3333.9053 KinEng = 661.5838 Temp = 305.4325
	+PotEng = -3995.4891 E_bond = 1.2020 E_angle = 2.9656
	+E_dihed = 0.9499 E_impro = 0.0000 E_vdwl = 757.4512
	+E_coul = 14699.4147 E_long = -19457.4724 Press = -13.7284
	+Volume = 10945.4042
	+SHAKE stats (type/ave/delta) on step 228000
	+ 2 1.08991 1.37767e-07
	+ 4 0.944922 0
	+ 5 0.999919 3.91663e-06
	+ 6 109.47 0.000413399
	+---------------- Step 228000 ----- CPU = 625.5748 (sec) ----------------
	+TotEng = -3319.0296 KinEng = 670.5377 Temp = 309.5663
	+PotEng = -3989.5673 E_bond = 0.0309 E_angle = 3.8988
	+E_dihed = 1.5185 E_impro = 0.0000 E_vdwl = 774.2813
	+E_coul = 14690.1791 E_long = -19459.4758 Press = 296.6350
	+Volume = 11136.5404
	+SHAKE stats (type/ave/delta) on step 229000
	+ 2 1.09002 4.00388e-07
	+ 4 0.945021 0
	+ 5 1.00002 3.77824e-06
	+ 6 109.47 0.000363677
	+---------------- Step 229000 ----- CPU = 628.2215 (sec) ----------------
	+TotEng = -3319.2303 KinEng = 698.0292 Temp = 322.2582
	+PotEng = -4017.2595 E_bond = 0.5689 E_angle = 3.3897
	+E_dihed = 0.9797 E_impro = 0.0000 E_vdwl = 780.2166
	+E_coul = 14652.6294 E_long = -19455.0439 Press = 573.4829
	+Volume = 10861.9965
	+SHAKE stats (type/ave/delta) on step 230000
	+ 2 1.08989 4.00756e-07
	+ 4 0.944901 0
	+ 5 0.999896 5.67354e-06
	+ 6 109.47 0.000480169
	+---------------- Step 230000 ----- CPU = 630.8173 (sec) ----------------
	+TotEng = -3313.8361 KinEng = 642.6588 Temp = 296.6955
	+PotEng = -3956.4950 E_bond = 0.0134 E_angle = 4.2249
	+E_dihed = 1.6297 E_impro = 0.0000 E_vdwl = 789.2967
	+E_coul = 14707.1138 E_long = -19458.7735 Press = 1090.4813
	+Volume = 10885.8648
	+SHAKE stats (type/ave/delta) on step 231000
	+ 2 1.09016 3.64265e-06
	+ 4 0.945135 0
	+ 5 1.00014 7.41487e-06
	+ 6 109.47 0.000641479
	+---------------- Step 231000 ----- CPU = 633.4727 (sec) ----------------
	+TotEng = -3410.1807 KinEng = 635.0095 Temp = 293.1640
	+PotEng = -4045.1902 E_bond = 0.3167 E_angle = 2.3168
	+E_dihed = 0.6046 E_impro = 0.0000 E_vdwl = 785.4627
	+E_coul = 14626.7381 E_long = -19460.6291 Press = 87.7270
	+Volume = 11075.6237
	+SHAKE stats (type/ave/delta) on step 232000
	+ 2 1.08993 1.84166e-06
	+ 4 0.944937 0
	+ 5 0.999934 1.07087e-05
	+ 6 109.47 0.000838934
	+---------------- Step 232000 ----- CPU = 636.1405 (sec) ----------------
	+TotEng = -3355.2711 KinEng = 675.2598 Temp = 311.7464
	+PotEng = -4030.5309 E_bond = 0.8352 E_angle = 3.2486
	+E_dihed = 0.3975 E_impro = 0.0000 E_vdwl = 792.7358
	+E_coul = 14630.1990 E_long = -19457.9470 Press = 0.8895
	+Volume = 11068.9556
	+SHAKE stats (type/ave/delta) on step 233000
	+ 2 1.09003 4.44425e-07
	+ 4 0.945029 0
	+ 5 1.00003 5.12947e-06
	+ 6 109.47 0.000553892
	+---------------- Step 233000 ----- CPU = 638.7905 (sec) ----------------
	+TotEng = -3382.1316 KinEng = 652.1796 Temp = 301.0909
	+PotEng = -4034.3113 E_bond = 0.0342 E_angle = 5.7132
	+E_dihed = 0.0939 E_impro = 0.0000 E_vdwl = 838.0254
	+E_coul = 14582.4158 E_long = -19460.5937 Press = 1395.7755
	+Volume = 10959.6791
	+SHAKE stats (type/ave/delta) on step 234000
	+ 2 1.09003 1.40298e-06
	+ 4 0.945027 0
	+ 5 1.00003 7.13525e-06
	+ 6 109.47 0.000628362
	+---------------- Step 234000 ----- CPU = 641.4985 (sec) ----------------
	+TotEng = -3253.4114 KinEng = 686.8365 Temp = 317.0909
	+PotEng = -3940.2479 E_bond = 0.9292 E_angle = 2.7204
	+E_dihed = 0.1628 E_impro = 0.0000 E_vdwl = 732.8132
	+E_coul = 14781.5216 E_long = -19458.3950 Press = -278.7853
	+Volume = 11339.1638
	+SHAKE stats (type/ave/delta) on step 235000
	+ 2 1.08999 3.15258e-08
	+ 4 0.944992 0
	+ 5 0.999993 4.06474e-06
	+ 6 109.47 0.000339754
	+---------------- Step 235000 ----- CPU = 644.4482 (sec) ----------------
	+TotEng = -3372.4055 KinEng = 645.4599 Temp = 297.9887
	+PotEng = -4017.8654 E_bond = 0.2317 E_angle = 2.5506
	+E_dihed = 0.1655 E_impro = 0.0000 E_vdwl = 721.1417
	+E_coul = 14717.9721 E_long = -19459.9271 Press = -704.5003
	+Volume = 11077.5201
	+SHAKE stats (type/ave/delta) on step 236000
	+ 2 1.09003 7.18171e-07
	+ 4 0.945025 0
	+ 5 1.00003 4.56384e-06
	+ 6 109.47 0.000455633
	+---------------- Step 236000 ----- CPU = 647.2209 (sec) ----------------
	+TotEng = -3416.4741 KinEng = 638.5219 Temp = 294.7856
	+PotEng = -4054.9959 E_bond = 1.2990 E_angle = 2.9402
	+E_dihed = 0.9785 E_impro = 0.0000 E_vdwl = 754.8601
	+E_coul = 14643.8536 E_long = -19458.9274 Press = -682.7986
	+Volume = 11076.7645
	+SHAKE stats (type/ave/delta) on step 237000
	+ 2 1.09005 5.1642e-07
	+ 4 0.945046 0
	+ 5 1.00005 6.52795e-06
	+ 6 109.47 0.000537292
	+---------------- Step 237000 ----- CPU = 649.9715 (sec) ----------------
	+TotEng = -3369.2735 KinEng = 640.6519 Temp = 295.7690
	+PotEng = -4009.9254 E_bond = 0.1865 E_angle = 3.8510
	+E_dihed = 0.1135 E_impro = 0.0000 E_vdwl = 762.0140
	+E_coul = 14684.5307 E_long = -19460.6210 Press = 365.1973
	+Volume = 10811.3826
	+SHAKE stats (type/ave/delta) on step 238000
	+ 2 1.09004 1.20895e-06
	+ 4 0.945031 0
	+ 5 1.00003 8.33991e-06
	+ 6 109.47 0.000506633
	+---------------- Step 238000 ----- CPU = 652.6410 (sec) ----------------
	+TotEng = -3392.5222 KinEng = 629.1903 Temp = 290.4775
	+PotEng = -4021.7124 E_bond = 0.2936 E_angle = 5.0635
	+E_dihed = 0.2429 E_impro = 0.0000 E_vdwl = 741.4023
	+E_coul = 14690.6447 E_long = -19459.3594 Press = -799.6196
	+Volume = 11010.2537
	+SHAKE stats (type/ave/delta) on step 239000
	+ 2 1.08992 7.49274e-07
	+ 4 0.944926 0
	+ 5 0.999924 5.63412e-06
	+ 6 109.47 0.000497183
	+---------------- Step 239000 ----- CPU = 655.2737 (sec) ----------------
	+TotEng = -3440.6373 KinEng = 628.2293 Temp = 290.0338
	+PotEng = -4068.8666 E_bond = 0.9220 E_angle = 4.7351
	+E_dihed = 0.3994 E_impro = 0.0000 E_vdwl = 788.8089
	+E_coul = 14596.8611 E_long = -19460.5931 Press = 256.6902
	+Volume = 10740.8982
	+SHAKE stats (type/ave/delta) on step 240000
	+ 2 1.09006 1.66353e-06
	+ 4 0.945048 0
	+ 5 1.00005 1.0931e-05
	+ 6 109.47 0.000706268
	+---------------- Step 240000 ----- CPU = 657.9987 (sec) ----------------
	+TotEng = -3410.9459 KinEng = 662.0914 Temp = 305.6669
	+PotEng = -4073.0373 E_bond = 0.7397 E_angle = 3.6099
	+E_dihed = 0.1642 E_impro = 0.0000 E_vdwl = 761.9954
	+E_coul = 14619.1071 E_long = -19458.6535 Press = -259.4679
	+Volume = 10768.9917
	+SHAKE stats (type/ave/delta) on step 241000
	+ 2 1.09004 2.38557e-07
	+ 4 0.945032 2.77556e-15
	+ 5 1.00003 4.5982e-06
	+ 6 109.47 0.000385598
	+---------------- Step 241000 ----- CPU = 660.6457 (sec) ----------------
	+TotEng = -3425.5892 KinEng = 617.8241 Temp = 285.2301
	+PotEng = -4043.4134 E_bond = 0.7122 E_angle = 3.0630
	+E_dihed = 0.8897 E_impro = 0.0000 E_vdwl = 745.5112
	+E_coul = 14665.4112 E_long = -19459.0009 Press = -650.1808
	+Volume = 10969.9379
	+SHAKE stats (type/ave/delta) on step 242000
	+ 2 1.09005 1.61165e-06
	+ 4 0.945044 0
	+ 5 1.00005 1.2155e-05
	+ 6 109.47 0.000759791
	+---------------- Step 242000 ----- CPU = 663.3413 (sec) ----------------
	+TotEng = -3391.2075 KinEng = 632.9609 Temp = 292.2182
	+PotEng = -4024.1684 E_bond = 0.6165 E_angle = 1.8742
	+E_dihed = 2.7135 E_impro = 0.0000 E_vdwl = 799.4851
	+E_coul = 14631.7998 E_long = -19460.6575 Press = 687.3678
	+Volume = 10966.6901
	+SHAKE stats (type/ave/delta) on step 243000
	+ 2 1.09006 2.00745e-07
	+ 4 0.945053 0
	+ 5 1.00006 4.41261e-06
	+ 6 109.47 0.000418287
	+---------------- Step 243000 ----- CPU = 666.0788 (sec) ----------------
	+TotEng = -3366.4774 KinEng = 673.5065 Temp = 310.9369
	+PotEng = -4039.9839 E_bond = 0.4415 E_angle = 4.4638
	+E_dihed = 0.0769 E_impro = 0.0000 E_vdwl = 795.3913
	+E_coul = 14619.1563 E_long = -19459.5137 Press = 529.6850
	+Volume = 10902.1669
	+SHAKE stats (type/ave/delta) on step 244000
	+ 2 1.08994 3.23183e-07
	+ 4 0.944946 0
	+ 5 0.999943 5.07132e-06
	+ 6 109.47 0.000525865
	+---------------- Step 244000 ----- CPU = 668.8868 (sec) ----------------
	+TotEng = -3391.6723 KinEng = 653.8859 Temp = 301.8787
	+PotEng = -4045.5582 E_bond = 0.2428 E_angle = 5.9370
	+E_dihed = 0.3528 E_impro = 0.0000 E_vdwl = 727.5799
	+E_coul = 14680.8564 E_long = -19460.5271 Press = -1135.4131
	+Volume = 11001.8153
	+SHAKE stats (type/ave/delta) on step 245000
	+ 2 1.08998 2.11476e-06
	+ 4 0.944983 0
	+ 5 0.999983 7.90204e-06
	+ 6 109.47 0.000604389
	+---------------- Step 245000 ----- CPU = 671.7857 (sec) ----------------
	+TotEng = -3320.1309 KinEng = 680.1181 Temp = 313.9893
	+PotEng = -4000.2490 E_bond = 0.4469 E_angle = 6.3338
	+E_dihed = 0.2135 E_impro = 0.0000 E_vdwl = 751.1321
	+E_coul = 14701.3774 E_long = -19459.7526 Press = 189.3832
	+Volume = 10884.8358
	+SHAKE stats (type/ave/delta) on step 246000
	+ 2 1.09006 1.13475e-06
	+ 4 0.945051 0
	+ 5 1.00006 5.51381e-06
	+ 6 109.47 0.000512036
	+---------------- Step 246000 ----- CPU = 674.5452 (sec) ----------------
	+TotEng = -3405.5556 KinEng = 611.6712 Temp = 282.3895
	+PotEng = -4017.2268 E_bond = 0.7985 E_angle = 3.3254
	+E_dihed = 2.8394 E_impro = 0.0000 E_vdwl = 730.6751
	+E_coul = 14703.0378 E_long = -19457.9030 Press = -581.1984
	+Volume = 10902.7769
	+SHAKE stats (type/ave/delta) on step 247000
	+ 2 1.08996 2.45147e-06
	+ 4 0.944964 0
	+ 5 0.999963 1.06365e-05
	+ 6 109.47 0.00108375
	+---------------- Step 247000 ----- CPU = 677.2383 (sec) ----------------
	+TotEng = -3387.5931 KinEng = 689.1481 Temp = 318.1581
	+PotEng = -4076.7411 E_bond = 0.1297 E_angle = 6.0561
	+E_dihed = 0.1136 E_impro = 0.0000 E_vdwl = 787.4016
	+E_coul = 14589.3818 E_long = -19459.8240 Press = 311.6778
	+Volume = 10770.9015
	+SHAKE stats (type/ave/delta) on step 248000
	+ 2 1.08989 3.5302e-06
	+ 4 0.944903 0
	+ 5 0.9999 8.0517e-06
	+ 6 109.47 0.00106354
	+---------------- Step 248000 ----- CPU = 679.9525 (sec) ----------------
	+TotEng = -3421.6741 KinEng = 663.5821 Temp = 306.3551
	+PotEng = -4085.2563 E_bond = 0.1242 E_angle = 4.0430
	+E_dihed = 0.2229 E_impro = 0.0000 E_vdwl = 784.0216
	+E_coul = 14587.2795 E_long = -19460.9474 Press = 182.5574
	+Volume = 10937.1163
	+SHAKE stats (type/ave/delta) on step 249000
	+ 2 1.09006 6.97571e-08
	+ 4 0.945055 0
	+ 5 1.00006 4.55139e-06
	+ 6 109.47 0.000373083
	+---------------- Step 249000 ----- CPU = 682.7971 (sec) ----------------
	+TotEng = -3394.4979 KinEng = 672.3943 Temp = 310.4234
	+PotEng = -4066.8922 E_bond = 0.2496 E_angle = 3.5670
	+E_dihed = 0.7256 E_impro = 0.0000 E_vdwl = 863.4303
	+E_coul = 14525.6798 E_long = -19460.5444 Press = 1412.9657
	+Volume = 11013.7107
	+SHAKE stats (type/ave/delta) on step 250000
	+ 2 1.09004 1.89467e-06
	+ 4 0.945033 0
	+ 5 1.00003 1.6844e-05
	+ 6 109.47 0.000973375
	+---------------- Step 250000 ----- CPU = 685.5122 (sec) ----------------
	+TotEng = -3406.1787 KinEng = 637.8225 Temp = 294.4627
	+PotEng = -4044.0012 E_bond = 0.0389 E_angle = 6.8117
	+E_dihed = 0.3051 E_impro = 0.0000 E_vdwl = 850.4605
	+E_coul = 14556.1984 E_long = -19457.8157 Press = 1436.0627
	+Volume = 10902.4003
	+SHAKE stats (type/ave/delta) on step 251000
	+ 2 1.08991 5.85416e-07
	+ 4 0.944926 0
	+ 5 0.999922 3.74543e-06
	+ 6 109.47 0.000445251
	+---------------- Step 251000 ----- CPU = 688.2553 (sec) ----------------
	+TotEng = -3354.0060 KinEng = 667.2649 Temp = 308.0553
	+PotEng = -4021.2708 E_bond = 1.0188 E_angle = 4.8111
	+E_dihed = 2.0690 E_impro = 0.0000 E_vdwl = 794.5417
	+E_coul = 14632.5471 E_long = -19456.2586 Press = 105.8067
	+Volume = 11089.6702
	+SHAKE stats (type/ave/delta) on step 252000
	+ 2 1.08995 5.41259e-07
	+ 4 0.944952 0
	+ 5 0.999952 7.62649e-06
	+ 6 109.47 0.000638073
	+---------------- Step 252000 ----- CPU = 690.9949 (sec) ----------------
	+TotEng = -3468.5999 KinEng = 623.6818 Temp = 287.9344
	+PotEng = -4092.2817 E_bond = 0.4074 E_angle = 3.1976
	+E_dihed = 0.1323 E_impro = 0.0000 E_vdwl = 769.8542
	+E_coul = 14592.7480 E_long = -19458.6210 Press = -769.4629
	+Volume = 10995.1570
	+SHAKE stats (type/ave/delta) on step 253000
	+ 2 1.09003 1.71647e-06
	+ 4 0.945027 0
	+ 5 1.00003 1.08077e-05
	+ 6 109.47 0.000932189
	+---------------- Step 253000 ----- CPU = 693.7045 (sec) ----------------
	+TotEng = -3373.8910 KinEng = 669.5575 Temp = 309.1138
	+PotEng = -4043.4485 E_bond = 0.3600 E_angle = 2.1832
	+E_dihed = 0.9620 E_impro = 0.0000 E_vdwl = 765.4563
	+E_coul = 14643.0608 E_long = -19455.4708 Press = 570.6629
	+Volume = 10637.8862
	+SHAKE stats (type/ave/delta) on step 254000
	+ 2 1.0901 5.22336e-07
	+ 4 0.945086 0
	+ 5 1.00009 5.38521e-06
	+ 6 109.47 0.000433969
	+---------------- Step 254000 ----- CPU = 696.4824 (sec) ----------------
	+TotEng = -3434.3999 KinEng = 629.3958 Temp = 290.5724
	+PotEng = -4063.7957 E_bond = 0.3641 E_angle = 3.1558
	+E_dihed = 0.8449 E_impro = 0.0000 E_vdwl = 813.3705
	+E_coul = 14578.5092 E_long = -19460.0402 Press = 1067.8783
	+Volume = 10732.0181
	+SHAKE stats (type/ave/delta) on step 255000
	+ 2 1.09002 1.6299e-06
	+ 4 0.945016 0
	+ 5 1.00002 8.17884e-06
	+ 6 109.47 0.000610206
	+---------------- Step 255000 ----- CPU = 699.2320 (sec) ----------------
	+TotEng = -3384.0085 KinEng = 646.3798 Temp = 298.4133
	+PotEng = -4030.3883 E_bond = 0.7503 E_angle = 1.3277
	+E_dihed = 0.1999 E_impro = 0.0000 E_vdwl = 733.2418
	+E_coul = 14693.4806 E_long = -19459.3886 Press = -629.5547
	+Volume = 10928.8598
	+SHAKE stats (type/ave/delta) on step 256000
	+ 2 1.09008 8.82661e-07
	+ 4 0.945066 0
	+ 5 1.00007 5.35494e-06
	+ 6 109.47 0.000448801
	+---------------- Step 256000 ----- CPU = 702.1157 (sec) ----------------
	+TotEng = -3373.2011 KinEng = 635.6046 Temp = 293.4388
	+PotEng = -4008.8057 E_bond = 0.3340 E_angle = 2.7816
	+E_dihed = 0.3271 E_impro = 0.0000 E_vdwl = 775.8748
	+E_coul = 14672.5604 E_long = -19460.6836 Press = 769.3708
	+Volume = 10739.3904
	+SHAKE stats (type/ave/delta) on step 257000
	+ 2 1.09008 2.18126e-06
	+ 4 0.945065 0
	+ 5 1.00007 7.74572e-06
	+ 6 109.47 0.000572262
	+---------------- Step 257000 ----- CPU = 704.8282 (sec) ----------------
	+TotEng = -3405.4883 KinEng = 603.4115 Temp = 278.5762
	+PotEng = -4008.8998 E_bond = 0.3846 E_angle = 3.0658
	+E_dihed = 0.1150 E_impro = 0.0000 E_vdwl = 753.7651
	+E_coul = 14695.4379 E_long = -19461.6683 Press = -177.3576
	+Volume = 11053.4643
	+SHAKE stats (type/ave/delta) on step 258000
	+ 2 1.08998 7.34369e-08
	+ 4 0.944985 0
	+ 5 0.999985 3.70548e-06
	+ 6 109.47 0.000361951
	+---------------- Step 258000 ----- CPU = 707.4789 (sec) ----------------
	+TotEng = -3368.3783 KinEng = 635.3495 Temp = 293.3210
	+PotEng = -4003.7278 E_bond = 0.0939 E_angle = 2.9305
	+E_dihed = 0.5731 E_impro = 0.0000 E_vdwl = 764.8577
	+E_coul = 14687.0730 E_long = -19459.2560 Press = 293.0016
	+Volume = 10860.0646
	+SHAKE stats (type/ave/delta) on step 259000
	+ 2 1.08999 9.51242e-07
	+ 4 0.944987 0
	+ 5 0.999988 5.01088e-06
	+ 6 109.47 0.000516716
	+---------------- Step 259000 ----- CPU = 710.1930 (sec) ----------------
	+TotEng = -3365.9235 KinEng = 658.7482 Temp = 304.1234
	+PotEng = -4024.6717 E_bond = 0.5355 E_angle = 7.2285
	+E_dihed = 0.5865 E_impro = 0.0000 E_vdwl = 754.1738
	+E_coul = 14671.1150 E_long = -19458.3110 Press = -259.0998
	+Volume = 10907.3840
	+SHAKE stats (type/ave/delta) on step 260000
	+ 2 1.09007 1.37568e-06
	+ 4 0.945061 0
	+ 5 1.00007 6.19846e-06
	+ 6 109.47 0.000644795
	+---------------- Step 260000 ----- CPU = 712.9280 (sec) ----------------
	+TotEng = -3391.4831 KinEng = 642.0633 Temp = 296.4205
	+PotEng = -4033.5464 E_bond = 1.4526 E_angle = 4.4375
	+E_dihed = 0.7670 E_impro = 0.0000 E_vdwl = 729.8153
	+E_coul = 14688.9942 E_long = -19459.0130 Press = -817.0178
	+Volume = 11070.7700
	+SHAKE stats (type/ave/delta) on step 261000
	+ 2 1.09006 1.87996e-06
	+ 4 0.945048 0
	+ 5 1.00005 6.27897e-06
	+ 6 109.47 0.000474913
	+---------------- Step 261000 ----- CPU = 715.6639 (sec) ----------------
	+TotEng = -3400.2397 KinEng = 644.5798 Temp = 297.5823
	+PotEng = -4044.8195 E_bond = 1.4340 E_angle = 4.4692
	+E_dihed = 1.4525 E_impro = 0.0000 E_vdwl = 699.7307
	+E_coul = 14705.4304 E_long = -19457.3363 Press = -1893.4713
	+Volume = 10987.3002
	+SHAKE stats (type/ave/delta) on step 262000
	+ 2 1.09013 1.52433e-06
	+ 4 0.945111 0
	+ 5 1.00012 5.76001e-06
	+ 6 109.47 0.00042995
	+---------------- Step 262000 ----- CPU = 718.3514 (sec) ----------------
	+TotEng = -3367.5006 KinEng = 657.7404 Temp = 303.6582
	+PotEng = -4025.2410 E_bond = 0.0879 E_angle = 3.2659
	+E_dihed = 0.1621 E_impro = 0.0000 E_vdwl = 766.6542
	+E_coul = 14661.1115 E_long = -19456.5226 Press = -199.4323
	+Volume = 11035.8796
	+SHAKE stats (type/ave/delta) on step 263000
	+ 2 1.09008 5.51231e-07
	+ 4 0.945067 0
	+ 5 1.00007 6.34323e-06
	+ 6 109.47 0.000421767
	+---------------- Step 263000 ----- CPU = 721.0054 (sec) ----------------
	+TotEng = -3416.1065 KinEng = 639.2698 Temp = 295.1309
	+PotEng = -4055.3763 E_bond = 1.0262 E_angle = 2.5249
	+E_dihed = 0.3394 E_impro = 0.0000 E_vdwl = 804.5635
	+E_coul = 14594.9616 E_long = -19458.7919 Press = 457.3549
	+Volume = 10877.5611
	+SHAKE stats (type/ave/delta) on step 264000
	+ 2 1.08998 4.19854e-07
	+ 4 0.944981 0
	+ 5 0.999981 4.83445e-06
	+ 6 109.47 0.000485139
	+---------------- Step 264000 ----- CPU = 723.6713 (sec) ----------------
	+TotEng = -3358.0471 KinEng = 631.0561 Temp = 291.3389
	+PotEng = -3989.1032 E_bond = 0.0870 E_angle = 6.2324
	+E_dihed = 0.5299 E_impro = 0.0000 E_vdwl = 789.3495
	+E_coul = 14672.9213 E_long = -19458.2232 Press = 594.1221
	+Volume = 10969.8479
	+SHAKE stats (type/ave/delta) on step 265000
	+ 2 1.0901 2.18347e-06
	+ 4 0.945088 0
	+ 5 1.00009 8.96644e-06
	+ 6 109.47 0.000842572
	+---------------- Step 265000 ----- CPU = 726.3761 (sec) ----------------
	+TotEng = -3394.7241 KinEng = 656.8841 Temp = 303.2628
	+PotEng = -4051.6082 E_bond = 0.2474 E_angle = 5.3309
	+E_dihed = 0.0685 E_impro = 0.0000 E_vdwl = 760.3444
	+E_coul = 14642.4769 E_long = -19460.0763 Press = -183.5198
	+Volume = 10906.8742
	+SHAKE stats (type/ave/delta) on step 266000
	+ 2 1.0899 4.55175e-08
	+ 4 0.944913 0
	+ 5 0.999909 3.67167e-06
	+ 6 109.47 0.00037315
	+---------------- Step 266000 ----- CPU = 729.0222 (sec) ----------------
	+TotEng = -3333.3613 KinEng = 633.7103 Temp = 292.5642
	+PotEng = -3967.0716 E_bond = 1.0740 E_angle = 7.4869
	+E_dihed = 0.8775 E_impro = 0.0000 E_vdwl = 775.1731
	+E_coul = 14708.9502 E_long = -19460.6333 Press = 364.8842
	+Volume = 11187.7601
	+SHAKE stats (type/ave/delta) on step 267000
	+ 2 1.09009 1.75081e-06
	+ 4 0.945078 0
	+ 5 1.00008 6.01867e-06
	+ 6 109.47 0.000480231
	+---------------- Step 267000 ----- CPU = 731.6918 (sec) ----------------
	+TotEng = -3392.6117 KinEng = 655.4003 Temp = 302.5778
	+PotEng = -4048.0120 E_bond = 1.2027 E_angle = 4.6582
	+E_dihed = 0.3049 E_impro = 0.0000 E_vdwl = 779.5929
	+E_coul = 14623.1722 E_long = -19456.9430 Press = 330.3494
	+Volume = 10890.0670
	+SHAKE stats (type/ave/delta) on step 268000
	+ 2 1.08995 9.61541e-07
	+ 4 0.94496 0
	+ 5 0.999959 6.12268e-06
	+ 6 109.47 0.000468264
	+---------------- Step 268000 ----- CPU = 734.4204 (sec) ----------------
	+TotEng = -3373.0359 KinEng = 644.9586 Temp = 297.7572
	+PotEng = -4017.9944 E_bond = 0.8937 E_angle = 8.0046
	+E_dihed = 0.8016 E_impro = 0.0000 E_vdwl = 764.2187
	+E_coul = 14664.5839 E_long = -19456.4969 Press = -39.7606
	+Volume = 10903.7429
	+SHAKE stats (type/ave/delta) on step 269000
	+ 2 1.09 8.12834e-06
	+ 4 0.945003 0
	+ 5 1 1.39063e-05
	+ 6 109.47 0.00113534
	+---------------- Step 269000 ----- CPU = 737.2421 (sec) ----------------
	+TotEng = -3397.9476 KinEng = 656.7137 Temp = 303.1842
	+PotEng = -4054.6613 E_bond = 3.2798 E_angle = 4.5788
	+E_dihed = 1.9343 E_impro = 0.0000 E_vdwl = 797.4057
	+E_coul = 14597.3423 E_long = -19459.2023 Press = 117.4567
	+Volume = 11142.3899
	+SHAKE stats (type/ave/delta) on step 270000
	+ 2 1.09009 1.93963e-06
	+ 4 0.945079 0
	+ 5 1.00008 7.87199e-06
	+ 6 109.47 0.000581557
	+---------------- Step 270000 ----- CPU = 739.9388 (sec) ----------------
	+TotEng = -3357.3157 KinEng = 655.9395 Temp = 302.8267
	+PotEng = -4013.2552 E_bond = 0.0945 E_angle = 3.6426
	+E_dihed = 1.1174 E_impro = 0.0000 E_vdwl = 730.5759
	+E_coul = 14710.1126 E_long = -19458.7983 Press = -1271.4872
	+Volume = 11426.7483
	+SHAKE stats (type/ave/delta) on step 271000
	+ 2 1.08998 3.34414e-07
	+ 4 0.944984 0
	+ 5 0.999984 8.15689e-06
	+ 6 109.47 0.000571738
	+---------------- Step 271000 ----- CPU = 742.6295 (sec) ----------------
	+TotEng = -3378.2875 KinEng = 679.1094 Temp = 313.5236
	+PotEng = -4057.3970 E_bond = 0.6569 E_angle = 6.5447
	+E_dihed = 0.9366 E_impro = 0.0000 E_vdwl = 755.2557
	+E_coul = 14637.8541 E_long = -19458.6450 Press = -312.8776
	+Volume = 10854.4944
	+SHAKE stats (type/ave/delta) on step 272000
	+ 2 1.09 2.15236e-06
	+ 4 0.945001 0
	+ 5 1 1.01015e-05
	+ 6 109.47 0.00090001
	+---------------- Step 272000 ----- CPU = 745.4068 (sec) ----------------
	+TotEng = -3348.2646 KinEng = 668.5297 Temp = 308.6392
	+PotEng = -4016.7942 E_bond = 0.0870 E_angle = 6.0233
	+E_dihed = 1.5090 E_impro = 0.0000 E_vdwl = 764.2330
	+E_coul = 14670.8739 E_long = -19459.5204 Press = 28.1039
	+Volume = 10943.9906
	+SHAKE stats (type/ave/delta) on step 273000
	+ 2 1.09007 5.05659e-07
	+ 4 0.945064 0
	+ 5 1.00007 5.3684e-06
	+ 6 109.47 0.000456366
	+---------------- Step 273000 ----- CPU = 748.1037 (sec) ----------------
	+TotEng = -3342.0649 KinEng = 667.3440 Temp = 308.0918
	+PotEng = -4009.4089 E_bond = 1.3469 E_angle = 3.9584
	+E_dihed = 0.3226 E_impro = 0.0000 E_vdwl = 773.0892
	+E_coul = 14672.2407 E_long = -19460.3668 Press = 273.6637
	+Volume = 10874.4000
	+SHAKE stats (type/ave/delta) on step 274000
	+ 2 1.08997 4.51544e-07
	+ 4 0.944977 0
	+ 5 0.999977 4.11357e-06
	+ 6 109.47 0.000440114
	+---------------- Step 274000 ----- CPU = 750.7779 (sec) ----------------
	+TotEng = -3313.1803 KinEng = 663.0370 Temp = 306.1034
	+PotEng = -3976.2172 E_bond = 0.1709 E_angle = 3.8293
	+E_dihed = 0.0627 E_impro = 0.0000 E_vdwl = 787.4882
	+E_coul = 14690.0066 E_long = -19457.7749 Press = 940.9285
	+Volume = 10836.4761
	+SHAKE stats (type/ave/delta) on step 275000
	+ 2 1.08992 1.13512e-06
	+ 4 0.944929 0
	+ 5 0.999929 1.02175e-05
	+ 6 109.47 0.000626767
	+---------------- Step 275000 ----- CPU = 753.4238 (sec) ----------------
	+TotEng = -3417.0986 KinEng = 635.5311 Temp = 293.4048
	+PotEng = -4052.6297 E_bond = 0.1739 E_angle = 3.6071
	+E_dihed = 0.5660 E_impro = 0.0000 E_vdwl = 781.6380
	+E_coul = 14617.9325 E_long = -19456.5473 Press = -419.9569
	+Volume = 11144.4531
	+SHAKE stats (type/ave/delta) on step 276000
	+ 2 1.08996 1.72628e-07
	+ 4 0.944965 0
	+ 5 0.999964 3.76229e-06
	+ 6 109.47 0.000398532
	+---------------- Step 276000 ----- CPU = 756.1202 (sec) ----------------
	+TotEng = -3399.7383 KinEng = 651.8832 Temp = 300.9541
	+PotEng = -4051.6215 E_bond = 0.0115 E_angle = 3.5538
	+E_dihed = 1.4369 E_impro = 0.0000 E_vdwl = 792.3160
	+E_coul = 14613.0333 E_long = -19461.9729 Press = 228.6239
	+Volume = 11015.8892
	+SHAKE stats (type/ave/delta) on step 277000
	+ 2 1.09009 1.1939e-06
	+ 4 0.945078 0
	+ 5 1.00008 9.68407e-06
	+ 6 109.47 0.000813124
	+---------------- Step 277000 ----- CPU = 758.9140 (sec) ----------------
	+TotEng = -3372.3289 KinEng = 650.9887 Temp = 300.5411
	+PotEng = -4023.3176 E_bond = 1.7132 E_angle = 2.4581
	+E_dihed = 0.2953 E_impro = 0.0000 E_vdwl = 807.4012
	+E_coul = 14622.6293 E_long = -19457.8148 Press = 998.4560
	+Volume = 10845.7038
	+SHAKE stats (type/ave/delta) on step 278000
	+ 2 1.09011 7.3587e-07
	+ 4 0.945092 0
	+ 5 1.0001 5.34829e-06
	+ 6 109.47 0.000586967
	+---------------- Step 278000 ----- CPU = 761.6509 (sec) ----------------
	+TotEng = -3399.3993 KinEng = 651.1448 Temp = 300.6132
	+PotEng = -4050.5441 E_bond = 2.2984 E_angle = 2.6625
	+E_dihed = 0.7041 E_impro = 0.0000 E_vdwl = 757.2630
	+E_coul = 14642.6988 E_long = -19456.1708 Press = -656.0811
	+Volume = 11132.4278
	+SHAKE stats (type/ave/delta) on step 279000
	+ 2 1.09009 5.36004e-07
	+ 4 0.945079 0
	+ 5 1.00008 4.22305e-06
	+ 6 109.47 0.000364156
	+---------------- Step 279000 ----- CPU = 764.4313 (sec) ----------------
	+TotEng = -3340.9240 KinEng = 645.0675 Temp = 297.8075
	+PotEng = -3985.9915 E_bond = 0.7858 E_angle = 2.6078
	+E_dihed = 0.6594 E_impro = 0.0000 E_vdwl = 681.4563
	+E_coul = 14790.1820 E_long = -19461.6828 Press = -1491.8494
	+Volume = 11132.1179
	+SHAKE stats (type/ave/delta) on step 280000
	+ 2 1.09012 3.66388e-07
	+ 4 0.9451 0
	+ 5 1.00011 4.3415e-06
	+ 6 109.47 0.000344948
	+---------------- Step 280000 ----- CPU = 767.1444 (sec) ----------------
	+TotEng = -3382.4982 KinEng = 649.9898 Temp = 300.0800
	+PotEng = -4032.4880 E_bond = 0.3318 E_angle = 2.3104
	+E_dihed = 0.4605 E_impro = 0.0000 E_vdwl = 769.0531
	+E_coul = 14656.1860 E_long = -19460.8298 Press = 281.7258
	+Volume = 10800.6198
	+SHAKE stats (type/ave/delta) on step 281000
	+ 2 1.0901 1.25777e-06
	+ 4 0.945084 0
	+ 5 1.00009 6.65026e-06
	+ 6 109.47 0.00056601
	+---------------- Step 281000 ----- CPU = 770.0529 (sec) ----------------
	+TotEng = -3322.4006 KinEng = 672.3244 Temp = 310.3912
	+PotEng = -3994.7250 E_bond = 0.1218 E_angle = 2.6177
	+E_dihed = 0.4096 E_impro = 0.0000 E_vdwl = 712.4890
	+E_coul = 14747.3266 E_long = -19457.6896 Press = -726.5478
	+Volume = 10903.0652
	+SHAKE stats (type/ave/delta) on step 282000
	+ 2 1.08996 7.13282e-07
	+ 4 0.944961 0
	+ 5 0.999962 6.79139e-06
	+ 6 109.47 0.000518594
	+---------------- Step 282000 ----- CPU = 772.8552 (sec) ----------------
	+TotEng = -3443.7869 KinEng = 617.2765 Temp = 284.9773
	+PotEng = -4061.0635 E_bond = 0.1735 E_angle = 1.3380
	+E_dihed = 0.0331 E_impro = 0.0000 E_vdwl = 791.5543
	+E_coul = 14604.0197 E_long = -19458.1820 Press = 510.8485
	+Volume = 10643.0267
	+SHAKE stats (type/ave/delta) on step 283000
	+ 2 1.09008 4.18757e-07
	+ 4 0.945069 0
	+ 5 1.00007 4.30104e-06
	+ 6 109.47 0.000394961
	+---------------- Step 283000 ----- CPU = 775.5953 (sec) ----------------
	+TotEng = -3399.4869 KinEng = 647.6289 Temp = 298.9900
	+PotEng = -4047.1158 E_bond = 0.4431 E_angle = 3.1047
	+E_dihed = 0.0280 E_impro = 0.0000 E_vdwl = 719.0285
	+E_coul = 14690.7321 E_long = -19460.4522 Press = -778.9115
	+Volume = 10775.3182
	+SHAKE stats (type/ave/delta) on step 284000
	+ 2 1.08993 4.00977e-07
	+ 4 0.944935 0
	+ 5 0.999932 5.19264e-06
	+ 6 109.47 0.000395087
	+---------------- Step 284000 ----- CPU = 778.2543 (sec) ----------------
	+TotEng = -3405.6529 KinEng = 637.8140 Temp = 294.4588
	+PotEng = -4043.4669 E_bond = 0.1092 E_angle = 3.4220
	+E_dihed = 0.1717 E_impro = 0.0000 E_vdwl = 801.0801
	+E_coul = 14611.6450 E_long = -19459.8950 Press = 249.7687
	+Volume = 11005.3842
	+SHAKE stats (type/ave/delta) on step 285000
	+ 2 1.08981 1.56405e-06
	+ 4 0.944837 0
	+ 5 0.999824 7.49873e-06
	+ 6 109.47 0.000633945
	+---------------- Step 285000 ----- CPU = 780.9084 (sec) ----------------
	+TotEng = -3447.1341 KinEng = 619.3990 Temp = 285.9572
	+PotEng = -4066.5331 E_bond = 0.0760 E_angle = 7.6510
	+E_dihed = 1.2321 E_impro = 0.0000 E_vdwl = 782.6474
	+E_coul = 14601.0680 E_long = -19459.2077 Press = -121.6236
	+Volume = 11004.2754
	+SHAKE stats (type/ave/delta) on step 286000
	+ 2 1.08988 4.17185e-06
	+ 4 0.944895 0
	+ 5 0.99989 7.41632e-06
	+ 6 109.47 0.000816585
	+---------------- Step 286000 ----- CPU = 783.5389 (sec) ----------------
	+TotEng = -3400.9151 KinEng = 655.1171 Temp = 302.4471
	+PotEng = -4056.0322 E_bond = 0.1158 E_angle = 2.5933
	+E_dihed = 0.4542 E_impro = 0.0000 E_vdwl = 769.4979
	+E_coul = 14629.9907 E_long = -19458.6842 Press = -188.0086
	+Volume = 10953.8725
	+SHAKE stats (type/ave/delta) on step 287000
	+ 2 1.08998 4.09474e-06
	+ 4 0.944986 0
	+ 5 0.999985 1.10665e-05
	+ 6 109.47 0.000860855
	+---------------- Step 287000 ----- CPU = 786.2365 (sec) ----------------
	+TotEng = -3382.5100 KinEng = 654.0304 Temp = 301.9454
	+PotEng = -4036.5404 E_bond = 1.2664 E_angle = 2.6021
	+E_dihed = 0.7760 E_impro = 0.0000 E_vdwl = 788.6176
	+E_coul = 14627.5201 E_long = -19457.3226 Press = 818.9660
	+Volume = 10721.0599
	+SHAKE stats (type/ave/delta) on step 288000
	+ 2 1.08994 3.04687e-06
	+ 4 0.944951 0
	+ 5 0.999949 8.7509e-06
	+ 6 109.47 0.000707398
	+---------------- Step 288000 ----- CPU = 788.9862 (sec) ----------------
	+TotEng = -3394.4656 KinEng = 650.0997 Temp = 300.1307
	+PotEng = -4044.5652 E_bond = 1.9376 E_angle = 2.2471
	+E_dihed = 2.1140 E_impro = 0.0000 E_vdwl = 760.1812
	+E_coul = 14647.9978 E_long = -19459.0428 Press = -483.7443
	+Volume = 10998.8352
	+SHAKE stats (type/ave/delta) on step 289000
	+ 2 1.08993 9.00577e-07
	+ 4 0.944942 0
	+ 5 0.99994 5.84933e-06
	+ 6 109.47 0.000544915
	+---------------- Step 289000 ----- CPU = 791.6388 (sec) ----------------
	+TotEng = -3411.4834 KinEng = 647.3865 Temp = 298.8781
	+PotEng = -4058.8699 E_bond = 0.8559 E_angle = 3.5882
	+E_dihed = 0.8179 E_impro = 0.0000 E_vdwl = 748.2539
	+E_coul = 14644.9992 E_long = -19457.3850 Press = -502.3280
	+Volume = 10897.5389
	+SHAKE stats (type/ave/delta) on step 290000
	+ 2 1.08993 2.34594e-07
	+ 4 0.94494 0
	+ 5 0.999937 3.87949e-06
	+ 6 109.47 0.000374565
	+---------------- Step 290000 ----- CPU = 794.4878 (sec) ----------------
	+TotEng = -3336.9137 KinEng = 641.1700 Temp = 296.0081
	+PotEng = -3978.0837 E_bond = 1.5064 E_angle = 2.7201
	+E_dihed = 0.1753 E_impro = 0.0000 E_vdwl = 753.6379
	+E_coul = 14722.7165 E_long = -19458.8398 Press = -117.3828
	+Volume = 11013.1862
	+SHAKE stats (type/ave/delta) on step 291000
	+ 2 1.08988 6.40292e-07
	+ 4 0.944899 0
	+ 5 0.999893 5.37072e-06
	+ 6 109.47 0.000614545
	+---------------- Step 291000 ----- CPU = 797.2985 (sec) ----------------
	+TotEng = -3399.6540 KinEng = 675.6944 Temp = 311.9470
	+PotEng = -4075.3484 E_bond = 0.3500 E_angle = 3.2874
	+E_dihed = 0.5371 E_impro = 0.0000 E_vdwl = 834.7867
	+E_coul = 14547.0749 E_long = -19461.3846 Press = 1021.2137
	+Volume = 10823.2568
	+SHAKE stats (type/ave/delta) on step 292000
	+ 2 1.09002 3.85735e-07
	+ 4 0.945017 0
	+ 5 1.00002 4.42854e-06
	+ 6 109.47 0.000371569
	+---------------- Step 292000 ----- CPU = 800.0190 (sec) ----------------
	+TotEng = -3397.4475 KinEng = 666.4219 Temp = 307.6662
	+PotEng = -4063.8695 E_bond = 0.1527 E_angle = 3.2152
	+E_dihed = 0.3677 E_impro = 0.0000 E_vdwl = 797.9768
	+E_coul = 14593.3469 E_long = -19458.9287 Press = 171.3797
	+Volume = 11033.2286
	+SHAKE stats (type/ave/delta) on step 293000
	+ 2 1.09005 2.31894e-06
	+ 4 0.945045 0
	+ 5 1.00005 8.93225e-06
	+ 6 109.47 0.000914123
	+---------------- Step 293000 ----- CPU = 802.7851 (sec) ----------------
	+TotEng = -3305.6344 KinEng = 694.3866 Temp = 320.5766
	+PotEng = -4000.0211 E_bond = 0.6698 E_angle = 3.6452
	+E_dihed = 0.5574 E_impro = 0.0000 E_vdwl = 769.1923
	+E_coul = 14685.7791 E_long = -19459.8648 Press = 856.1293
	+Volume = 10722.4208
	+SHAKE stats (type/ave/delta) on step 294000
	+ 2 1.08994 9.29821e-07
	+ 4 0.944952 0
	+ 5 0.999949 7.36665e-06
	+ 6 109.47 0.000674239
	+---------------- Step 294000 ----- CPU = 805.4625 (sec) ----------------
	+TotEng = -3363.7573 KinEng = 667.3232 Temp = 308.0822
	+PotEng = -4031.0805 E_bond = 0.5347 E_angle = 3.0093
	+E_dihed = 0.8114 E_impro = 0.0000 E_vdwl = 724.7120
	+E_coul = 14698.2014 E_long = -19458.3493 Press = -1229.2482
	+Volume = 11333.3167
	+SHAKE stats (type/ave/delta) on step 295000
	+ 2 1.09 1.74038e-06
	+ 4 0.944997 0
	+ 5 0.999997 1.45464e-05
	+ 6 109.47 0.00108602
	+---------------- Step 295000 ----- CPU = 808.1998 (sec) ----------------
	+TotEng = -3364.6397 KinEng = 678.4915 Temp = 313.2383
	+PotEng = -4043.1311 E_bond = 0.4038 E_angle = 3.8199
	+E_dihed = 1.4424 E_impro = 0.0000 E_vdwl = 790.3521
	+E_coul = 14621.5584 E_long = -19460.7077 Press = 422.6034
	+Volume = 10983.7080
	+SHAKE stats (type/ave/delta) on step 296000
	+ 2 1.09007 1.84856e-06
	+ 4 0.945058 0
	+ 5 1.00006 7.79666e-06
	+ 6 109.47 0.000719211
	+---------------- Step 296000 ----- CPU = 810.9463 (sec) ----------------
	+TotEng = -3368.7188 KinEng = 660.1171 Temp = 304.7554
	+PotEng = -4028.8358 E_bond = 0.5630 E_angle = 2.6188
	+E_dihed = 1.0157 E_impro = 0.0000 E_vdwl = 785.4304
	+E_coul = 14640.2967 E_long = -19458.7606 Press = 774.9868
	+Volume = 10643.5526
	+SHAKE stats (type/ave/delta) on step 297000
	+ 2 1.08982 4.88836e-07
	+ 4 0.944845 1.22125e-15
	+ 5 0.999836 5.75886e-06
	+ 6 109.47 0.000479507
	+---------------- Step 297000 ----- CPU = 813.6696 (sec) ----------------
	+TotEng = -3352.9323 KinEng = 628.0110 Temp = 289.9331
	+PotEng = -3980.9433 E_bond = 0.0707 E_angle = 4.3023
	+E_dihed = 0.6244 E_impro = 0.0000 E_vdwl = 746.8336
	+E_coul = 14727.7983 E_long = -19460.5726 Press = -29.0576
	+Volume = 10904.2940
	+SHAKE stats (type/ave/delta) on step 298000
	+ 2 1.09008 6.5859e-07
	+ 4 0.945069 0
	+ 5 1.00007 5.00598e-06
	+ 6 109.47 0.000495512
	+---------------- Step 298000 ----- CPU = 816.4010 (sec) ----------------
	+TotEng = -3379.5915 KinEng = 643.3893 Temp = 297.0327
	+PotEng = -4022.9808 E_bond = 0.1002 E_angle = 2.5029
	+E_dihed = 0.3905 E_impro = 0.0000 E_vdwl = 735.1088
	+E_coul = 14699.2624 E_long = -19460.3456 Press = -900.5879
	+Volume = 11114.0573
	+SHAKE stats (type/ave/delta) on step 299000
	+ 2 1.08999 1.82432e-06
	+ 4 0.944995 0
	+ 5 0.999995 9.34534e-06
	+ 6 109.47 0.000783612
	+---------------- Step 299000 ----- CPU = 819.1838 (sec) ----------------
	+TotEng = -3409.4673 KinEng = 621.9643 Temp = 287.1414
	+PotEng = -4031.4315 E_bond = 0.1910 E_angle = 3.4359
	+E_dihed = 1.8155 E_impro = 0.0000 E_vdwl = 801.2924
	+E_coul = 14622.3015 E_long = -19460.4678 Press = 498.3468
	+Volume = 10947.9583
	+SHAKE stats (type/ave/delta) on step 300000
	+ 2 1.08999 4.07786e-07
	+ 4 0.944994 0
	+ 5 0.999994 3.47724e-06
	+ 6 109.47 0.000377924
	+---------------- Step 300000 ----- CPU = 821.8745 (sec) ----------------
	+TotEng = -3387.9286 KinEng = 643.0909 Temp = 296.8950
	+PotEng = -4031.0196 E_bond = 0.0451 E_angle = 3.3696
	+E_dihed = 0.9458 E_impro = 0.0000 E_vdwl = 811.6730
	+E_coul = 14613.6111 E_long = -19460.6642 Press = 727.1407
	+Volume = 10939.7684
	+SHAKE stats (type/ave/delta) on step 301000
	+ 2 1.09007 2.26365e-06
	+ 4 0.945061 1.33227e-15
	+ 5 1.00006 1.33498e-05
	+ 6 109.47 0.00111997
	+---------------- Step 301000 ----- CPU = 824.4923 (sec) ----------------
	+TotEng = -3409.8776 KinEng = 651.4841 Temp = 300.7698
	+PotEng = -4061.3617 E_bond = 0.8365 E_angle = 4.9445
	+E_dihed = 0.4367 E_impro = 0.0000 E_vdwl = 748.6436
	+E_coul = 14643.9835 E_long = -19460.2065 Press = -985.6681
	+Volume = 11014.9273
	+SHAKE stats (type/ave/delta) on step 302000
	+ 2 1.09004 2.10906e-06
	+ 4 0.945033 0
	+ 5 1.00004 1.27161e-05
	+ 6 109.47 0.00104188
	+---------------- Step 302000 ----- CPU = 827.1120 (sec) ----------------
	+TotEng = -3306.8840 KinEng = 670.4489 Temp = 309.5253
	+PotEng = -3977.3330 E_bond = 1.2373 E_angle = 4.3851
	+E_dihed = 2.4266 E_impro = 0.0000 E_vdwl = 748.2403
	+E_coul = 14727.4132 E_long = -19461.0355 Press = 56.7350
	+Volume = 10954.0460
	+SHAKE stats (type/ave/delta) on step 303000
	+ 2 1.08992 1.0116e-06
	+ 4 0.944926 0
	+ 5 0.999923 1.22678e-05
	+ 6 109.47 0.00126824
	+---------------- Step 303000 ----- CPU = 829.8666 (sec) ----------------
	+TotEng = -3376.4694 KinEng = 668.0928 Temp = 308.4376
	+PotEng = -4044.5622 E_bond = 0.0849 E_angle = 3.7083
	+E_dihed = 0.4439 E_impro = 0.0000 E_vdwl = 813.9959
	+E_coul = 14595.5024 E_long = -19458.2976 Press = 1264.8085
	+Volume = 10813.1924
	+SHAKE stats (type/ave/delta) on step 304000
	+ 2 1.08999 1.40561e-06
	+ 4 0.944988 0
	+ 5 0.999988 6.02128e-06
	+ 6 109.47 0.000627895
	+---------------- Step 304000 ----- CPU = 832.6810 (sec) ----------------
	+TotEng = -3305.1743 KinEng = 663.0758 Temp = 306.1214
	+PotEng = -3968.2501 E_bond = 0.0185 E_angle = 4.4246
	+E_dihed = 1.2823 E_impro = 0.0000 E_vdwl = 724.7498
	+E_coul = 14760.5919 E_long = -19459.3172 Press = -773.1618
	+Volume = 11173.4274
	+SHAKE stats (type/ave/delta) on step 305000
	+ 2 1.09008 1.97067e-06
	+ 4 0.945068 0
	+ 5 1.00007 7.50519e-06
	+ 6 109.47 0.000917618
	+---------------- Step 305000 ----- CPU = 835.3906 (sec) ----------------
	+TotEng = -3384.9773 KinEng = 634.8077 Temp = 293.0708
	+PotEng = -4019.7849 E_bond = 1.7266 E_angle = 3.9186
	+E_dihed = 1.6109 E_impro = 0.0000 E_vdwl = 735.1219
	+E_coul = 14692.8229 E_long = -19454.9858 Press = -616.0692
	+Volume = 10967.2167
	+SHAKE stats (type/ave/delta) on step 306000
	+ 2 1.09011 1.12311e-07
	+ 4 0.945093 0
	+ 5 1.0001 3.99791e-06
	+ 6 109.47 0.000342129
	+---------------- Step 306000 ----- CPU = 838.1647 (sec) ----------------
	+TotEng = -3337.1774 KinEng = 672.5006 Temp = 310.4725
	+PotEng = -4009.6780 E_bond = 0.7331 E_angle = 1.6257
	+E_dihed = 0.8793 E_impro = 0.0000 E_vdwl = 731.2677
	+E_coul = 14716.5547 E_long = -19460.7386 Press = -402.6824
	+Volume = 10936.9698
	+SHAKE stats (type/ave/delta) on step 307000
	+ 2 1.0899 1.75669e-06
	+ 4 0.944917 0
	+ 5 0.999912 1.19503e-05
	+ 6 109.47 0.000925485
	+---------------- Step 307000 ----- CPU = 840.8190 (sec) ----------------
	+TotEng = -3392.8955 KinEng = 645.5752 Temp = 298.0419
	+PotEng = -4038.4707 E_bond = 0.6741 E_angle = 3.0474
	+E_dihed = 0.7109 E_impro = 0.0000 E_vdwl = 803.0770
	+E_coul = 14610.2784 E_long = -19456.2585 Press = 703.0178
	+Volume = 10760.5743
	+SHAKE stats (type/ave/delta) on step 308000
	+ 2 1.08995 2.27523e-06
	+ 4 0.944959 0
	+ 5 0.999958 9.80006e-06
	+ 6 109.47 0.000849336
	+---------------- Step 308000 ----- CPU = 843.4606 (sec) ----------------
	+TotEng = -3395.7706 KinEng = 639.6799 Temp = 295.3202
	+PotEng = -4035.4505 E_bond = 2.1561 E_angle = 5.9431
	+E_dihed = 1.5960 E_impro = 0.0000 E_vdwl = 816.0352
	+E_coul = 14599.1972 E_long = -19460.3781 Press = 1239.3597
	+Volume = 10771.9984
	+SHAKE stats (type/ave/delta) on step 309000
	+ 2 1.09006 5.86925e-08
	+ 4 0.945054 0
	+ 5 1.00006 3.91097e-06
	+ 6 109.47 0.00032501
	+---------------- Step 309000 ----- CPU = 846.1264 (sec) ----------------
	+TotEng = -3394.8109 KinEng = 632.4635 Temp = 291.9886
	+PotEng = -4027.2744 E_bond = 0.8947 E_angle = 2.9972
	+E_dihed = 0.4290 E_impro = 0.0000 E_vdwl = 734.9097
	+E_coul = 14691.8007 E_long = -19458.3057 Press = -870.0984
	+Volume = 11131.3297
	+SHAKE stats (type/ave/delta) on step 310000
	+ 2 1.09008 6.19001e-07
	+ 4 0.945066 0
	+ 5 1.00007 6.11776e-06
	+ 6 109.47 0.00047187
	+---------------- Step 310000 ----- CPU = 848.8409 (sec) ----------------
	+TotEng = -3382.2622 KinEng = 666.8901 Temp = 307.8823
	+PotEng = -4049.1523 E_bond = 0.0582 E_angle = 2.7926
	+E_dihed = 0.0647 E_impro = 0.0000 E_vdwl = 774.2110
	+E_coul = 14631.7183 E_long = -19457.9970 Press = -446.9782
	+Volume = 11239.2204
	+SHAKE stats (type/ave/delta) on step 311000
	+ 2 1.08996 2.88003e-06
	+ 4 0.944966 0
	+ 5 0.999965 1.25505e-05
	+ 6 109.47 0.00108506
	+---------------- Step 311000 ----- CPU = 851.5443 (sec) ----------------
	+TotEng = -3364.5499 KinEng = 640.7106 Temp = 295.7961
	+PotEng = -4005.2605 E_bond = 0.1817 E_angle = 2.8579
	+E_dihed = 0.1696 E_impro = 0.0000 E_vdwl = 788.2382
	+E_coul = 14662.9819 E_long = -19459.6898 Press = 801.8040
	+Volume = 10942.9831
	+SHAKE stats (type/ave/delta) on step 312000
	+ 2 1.09004 2.72032e-07
	+ 4 0.945032 0
	+ 5 1.00003 3.49053e-06
	+ 6 109.47 0.000389237
	+---------------- Step 312000 ----- CPU = 854.2011 (sec) ----------------
	+TotEng = -3394.1098 KinEng = 655.4192 Temp = 302.5865
	+PotEng = -4049.5290 E_bond = 2.6170 E_angle = 2.6508
	+E_dihed = 0.6024 E_impro = 0.0000 E_vdwl = 830.6093
	+E_coul = 14573.5135 E_long = -19459.5219 Press = 1027.2409
	+Volume = 10794.7900
	+SHAKE stats (type/ave/delta) on step 313000
	+ 2 1.08984 1.64516e-06
	+ 4 0.94486 0
	+ 5 0.999853 1.30158e-05
	+ 6 109.47 0.00137434
	+---------------- Step 313000 ----- CPU = 856.8257 (sec) ----------------
	+TotEng = -3362.4886 KinEng = 666.4998 Temp = 307.7021
	+PotEng = -4028.9884 E_bond = 2.7970 E_angle = 0.9498
	+E_dihed = 0.2775 E_impro = 0.0000 E_vdwl = 807.6043
	+E_coul = 14616.6365 E_long = -19457.2535 Press = 1249.5521
	+Volume = 10822.2335
	+SHAKE stats (type/ave/delta) on step 314000
	+ 2 1.09004 3.87696e-07
	+ 4 0.945032 0
	+ 5 1.00003 5.0432e-06
	+ 6 109.47 0.000434759
	+---------------- Step 314000 ----- CPU = 859.5350 (sec) ----------------
	+TotEng = -3399.5753 KinEng = 639.4675 Temp = 295.2222
	+PotEng = -4039.0429 E_bond = 0.9044 E_angle = 3.4024
	+E_dihed = 0.9068 E_impro = 0.0000 E_vdwl = 752.6165
	+E_coul = 14659.2512 E_long = -19456.1242 Press = -432.5615
	+Volume = 10906.3778
	+SHAKE stats (type/ave/delta) on step 315000
	+ 2 1.08999 1.49095e-06
	+ 4 0.944989 0
	+ 5 0.999989 4.80813e-06
	+ 6 109.47 0.000417241
	+---------------- Step 315000 ----- CPU = 862.3175 (sec) ----------------
	+TotEng = -3286.4631 KinEng = 678.9039 Temp = 313.4287
	+PotEng = -3965.3671 E_bond = 1.2845 E_angle = 3.0464
	+E_dihed = 1.3319 E_impro = 0.0000 E_vdwl = 766.6737
	+E_coul = 14721.1707 E_long = -19458.8742 Press = 353.2487
	+Volume = 10997.7452
	+SHAKE stats (type/ave/delta) on step 316000
	+ 2 1.09004 2.5399e-07
	+ 4 0.945031 0
	+ 5 1.00003 4.34281e-06
	+ 6 109.47 0.000389984
	+---------------- Step 316000 ----- CPU = 864.8829 (sec) ----------------
	+TotEng = -3401.1882 KinEng = 654.3448 Temp = 302.0905
	+PotEng = -4055.5330 E_bond = 1.9349 E_angle = 4.5982
	+E_dihed = 0.7978 E_impro = 0.0000 E_vdwl = 817.4147
	+E_coul = 14578.1432 E_long = -19458.4219 Press = 845.1147
	+Volume = 10931.6924
	+SHAKE stats (type/ave/delta) on step 317000
	+ 2 1.08993 6.66936e-07
	+ 4 0.944942 0
	+ 5 0.99994 3.71076e-06
	+ 6 109.47 0.000384954
	+---------------- Step 317000 ----- CPU = 867.4970 (sec) ----------------
	+TotEng = -3347.2609 KinEng = 634.9293 Temp = 293.1270
	+PotEng = -3982.1902 E_bond = 0.4026 E_angle = 4.5893
	+E_dihed = 0.3850 E_impro = 0.0000 E_vdwl = 770.6338
	+E_coul = 14701.1862 E_long = -19459.3872 Press = 411.2702
	+Volume = 10929.8884
	+SHAKE stats (type/ave/delta) on step 318000
	+ 2 1.09 1.0021e-06
	+ 4 0.945 0
	+ 5 1 6.12235e-06
	+ 6 109.47 0.000503559
	+---------------- Step 318000 ----- CPU = 870.1229 (sec) ----------------
	+TotEng = -3429.8174 KinEng = 625.4134 Temp = 288.7338
	+PotEng = -4055.2308 E_bond = 0.8646 E_angle = 2.4974
	+E_dihed = 0.8178 E_impro = 0.0000 E_vdwl = 796.7740
	+E_coul = 14600.5676 E_long = -19456.7523 Press = 385.2928
	+Volume = 10961.9915
	+SHAKE stats (type/ave/delta) on step 319000
	+ 2 1.08992 7.83063e-07
	+ 4 0.944928 6.66134e-16
	+ 5 0.999924 6.75393e-06
	+ 6 109.47 0.000533578
	+---------------- Step 319000 ----- CPU = 872.7427 (sec) ----------------
	+TotEng = -3382.8203 KinEng = 683.2997 Temp = 315.4581
	+PotEng = -4066.1200 E_bond = 0.4545 E_angle = 5.0030
	+E_dihed = 0.7839 E_impro = 0.0000 E_vdwl = 787.4957
	+E_coul = 14600.6520 E_long = -19460.5091 Press = 249.0596
	+Volume = 10845.8336
	+SHAKE stats (type/ave/delta) on step 320000
	+ 2 1.08996 4.57425e-07
	+ 4 0.944967 0
	+ 5 0.999966 4.46427e-06
	+ 6 109.47 0.000426059
	+---------------- Step 320000 ----- CPU = 875.5264 (sec) ----------------
	+TotEng = -3363.8405 KinEng = 677.7198 Temp = 312.8820
	+PotEng = -4041.5603 E_bond = 1.8050 E_angle = 2.8554
	+E_dihed = 0.5999 E_impro = 0.0000 E_vdwl = 749.5164
	+E_coul = 14660.0938 E_long = -19456.4307 Press = -273.9780
	+Volume = 10734.6734
	+SHAKE stats (type/ave/delta) on step 321000
	+ 2 1.08994 8.12186e-07
	+ 4 0.944948 0
	+ 5 0.999945 5.13826e-06
	+ 6 109.47 0.000603586
	+---------------- Step 321000 ----- CPU = 878.2598 (sec) ----------------
	+TotEng = -3368.9453 KinEng = 651.8495 Temp = 300.9385
	+PotEng = -4020.7948 E_bond = 0.9232 E_angle = 4.3843
	+E_dihed = 0.7821 E_impro = 0.0000 E_vdwl = 739.6800
	+E_coul = 14691.5642 E_long = -19458.1288 Press = -543.1224
	+Volume = 10935.1465
	+SHAKE stats (type/ave/delta) on step 322000
	+ 2 1.09003 5.0199e-07
	+ 4 0.945022 1.55431e-15
	+ 5 1.00002 4.15835e-06
	+ 6 109.47 0.000427757
	+---------------- Step 322000 ----- CPU = 880.9789 (sec) ----------------
	+TotEng = -3358.1350 KinEng = 684.0708 Temp = 315.8141
	+PotEng = -4042.2059 E_bond = 0.6030 E_angle = 2.8247
	+E_dihed = 0.0857 E_impro = 0.0000 E_vdwl = 728.3916
	+E_coul = 14683.3824 E_long = -19457.4932 Press = -476.2461
	+Volume = 10867.0430
	+SHAKE stats (type/ave/delta) on step 323000
	+ 2 1.08993 7.15453e-07
	+ 4 0.944943 0
	+ 5 0.99994 4.02149e-06
	+ 6 109.47 0.000426702
	+---------------- Step 323000 ----- CPU = 883.6817 (sec) ----------------
	+TotEng = -3430.1871 KinEng = 642.7689 Temp = 296.7463
	+PotEng = -4072.9560 E_bond = 0.3374 E_angle = 1.5095
	+E_dihed = 0.6553 E_impro = 0.0000 E_vdwl = 811.4246
	+E_coul = 14572.4459 E_long = -19459.3288 Press = 497.1566
	+Volume = 10875.7702
	+SHAKE stats (type/ave/delta) on step 324000
	+ 2 1.09001 5.14604e-06
	+ 4 0.945012 0
	+ 5 1.00001 7.83668e-06
	+ 6 109.47 0.000729861
	+---------------- Step 324000 ----- CPU = 886.5148 (sec) ----------------
	+TotEng = -3380.0807 KinEng = 657.0706 Temp = 303.3489
	+PotEng = -4037.1513 E_bond = 0.5134 E_angle = 4.8095
	+E_dihed = 0.4507 E_impro = 0.0000 E_vdwl = 771.3838
	+E_coul = 14646.8734 E_long = -19461.1822 Press = 299.3958
	+Volume = 10825.8534
	+SHAKE stats (type/ave/delta) on step 325000
	+ 2 1.08988 1.91514e-06
	+ 4 0.944896 0
	+ 5 0.999892 9.78828e-06
	+ 6 109.47 0.000905074
	+---------------- Step 325000 ----- CPU = 889.3490 (sec) ----------------
	+TotEng = -3414.9902 KinEng = 647.2421 Temp = 298.8114
	+PotEng = -4062.2324 E_bond = 0.3615 E_angle = 4.5550
	+E_dihed = 0.4001 E_impro = 0.0000 E_vdwl = 730.3936
	+E_coul = 14664.1352 E_long = -19462.0778 Press = -692.6022
	+Volume = 10734.5333
	+SHAKE stats (type/ave/delta) on step 326000
	+ 2 1.09001 2.53967e-08
	+ 4 0.945013 0
	+ 5 1.00001 3.74208e-06
	+ 6 109.47 0.000368604
	+---------------- Step 326000 ----- CPU = 892.1655 (sec) ----------------
	+TotEng = -3426.4655 KinEng = 629.9001 Temp = 290.8052
	+PotEng = -4056.3656 E_bond = 0.2607 E_angle = 6.6159
	+E_dihed = 0.3312 E_impro = 0.0000 E_vdwl = 735.7414
	+E_coul = 14661.4199 E_long = -19460.7347 Press = -560.1259
	+Volume = 10736.2143
	+SHAKE stats (type/ave/delta) on step 327000
	+ 2 1.08997 4.32311e-06
	+ 4 0.944976 0
	+ 5 0.999976 7.69105e-06
	+ 6 109.47 0.00058955
	+---------------- Step 327000 ----- CPU = 894.8856 (sec) ----------------
	+TotEng = -3310.0297 KinEng = 682.4679 Temp = 315.0741
	+PotEng = -3992.4975 E_bond = 0.1687 E_angle = 3.1733
	+E_dihed = 0.5733 E_impro = 0.0000 E_vdwl = 783.2022
	+E_coul = 14677.1752 E_long = -19456.7904 Press = 172.0272
	+Volume = 11232.9309
	+SHAKE stats (type/ave/delta) on step 328000
	+ 2 1.09 1.39123e-06
	+ 4 0.945001 0
	+ 5 1 1.14127e-05
	+ 6 109.47 0.00104493
	+---------------- Step 328000 ----- CPU = 897.5650 (sec) ----------------
	+TotEng = -3401.1455 KinEng = 681.4605 Temp = 314.6090
	+PotEng = -4082.6059 E_bond = 0.2747 E_angle = 3.8686
	+E_dihed = 0.7877 E_impro = 0.0000 E_vdwl = 822.4151
	+E_coul = 14548.2260 E_long = -19458.1780 Press = 715.4688
	+Volume = 10913.9695
	+SHAKE stats (type/ave/delta) on step 329000
	+ 2 1.08996 3.80782e-07
	+ 4 0.944967 0
	+ 5 0.999966 4.31537e-06
	+ 6 109.47 0.000437721
	+---------------- Step 329000 ----- CPU = 900.2759 (sec) ----------------
	+TotEng = -3367.4942 KinEng = 630.5321 Temp = 291.0970
	+PotEng = -3998.0263 E_bond = 0.0935 E_angle = 2.7400
	+E_dihed = 0.9432 E_impro = 0.0000 E_vdwl = 788.4552
	+E_coul = 14666.6799 E_long = -19456.9381 Press = 568.2580
	+Volume = 10958.4224
	+SHAKE stats (type/ave/delta) on step 330000
	+ 2 1.09001 2.62668e-07
	+ 4 0.945006 0
	+ 5 1.00001 4.01952e-06
	+ 6 109.47 0.000358296
	+---------------- Step 330000 ----- CPU = 902.9617 (sec) ----------------
	+TotEng = -3342.1532 KinEng = 635.3915 Temp = 293.3404
	+PotEng = -3977.5447 E_bond = 0.3012 E_angle = 4.2931
	+E_dihed = 0.3225 E_impro = 0.0000 E_vdwl = 719.2061
	+E_coul = 14757.8225 E_long = -19459.4902 Press = -539.2355
	+Volume = 11052.4566
	+SHAKE stats (type/ave/delta) on step 331000
	+ 2 1.08988 8.13527e-07
	+ 4 0.944894 0
	+ 5 0.999889 4.12287e-06
	+ 6 109.47 0.000412461
	+---------------- Step 331000 ----- CPU = 905.7692 (sec) ----------------
	+TotEng = -3373.9710 KinEng = 661.5446 Temp = 305.4145
	+PotEng = -4035.5156 E_bond = 0.6654 E_angle = 4.2530
	+E_dihed = 0.2205 E_impro = 0.0000 E_vdwl = 798.2950
	+E_coul = 14619.9217 E_long = -19458.8711 Press = 533.7313
	+Volume = 10781.2232
	+SHAKE stats (type/ave/delta) on step 332000
	+ 2 1.09014 3.15288e-07
	+ 4 0.945125 0
	+ 5 1.00013 6.87876e-06
	+ 6 109.47 0.000563734
	+---------------- Step 332000 ----- CPU = 908.4572 (sec) ----------------
	+TotEng = -3366.2379 KinEng = 680.1991 Temp = 314.0267
	+PotEng = -4046.4371 E_bond = 0.6656 E_angle = 3.5884
	+E_dihed = 1.3524 E_impro = 0.0000 E_vdwl = 753.1515
	+E_coul = 14654.5895 E_long = -19459.7845 Press = -210.9190
	+Volume = 10743.5260
	+SHAKE stats (type/ave/delta) on step 333000
	+ 2 1.08986 1.95121e-06
	+ 4 0.944877 0
	+ 5 0.999871 5.25454e-06
	+ 6 109.47 0.00067777
	+---------------- Step 333000 ----- CPU = 911.0697 (sec) ----------------
	+TotEng = -3344.6460 KinEng = 662.4352 Temp = 305.8256
	+PotEng = -4007.0812 E_bond = 0.9184 E_angle = 6.5388
	+E_dihed = 2.4628 E_impro = 0.0000 E_vdwl = 746.8249
	+E_coul = 14692.5031 E_long = -19456.3292 Press = -295.6007
	+Volume = 10999.0309
	+SHAKE stats (type/ave/delta) on step 334000
	+ 2 1.09002 1.31248e-06
	+ 4 0.945017 0
	+ 5 1.00002 5.96962e-06
	+ 6 109.47 0.000454915
	+---------------- Step 334000 ----- CPU = 913.7069 (sec) ----------------
	+TotEng = -3378.0506 KinEng = 626.0119 Temp = 289.0101
	+PotEng = -4004.0625 E_bond = 1.0715 E_angle = 4.3660
	+E_dihed = 0.2740 E_impro = 0.0000 E_vdwl = 760.0816
	+E_coul = 14687.8166 E_long = -19457.6723 Press = 284.2986
	+Volume = 10834.2573
	+SHAKE stats (type/ave/delta) on step 335000
	+ 2 1.09 5.2978e-06
	+ 4 0.945 0
	+ 5 1 1.15395e-05
	+ 6 109.47 0.00105717
	+---------------- Step 335000 ----- CPU = 916.3942 (sec) ----------------
	+TotEng = -3406.7794 KinEng = 620.2934 Temp = 286.3701
	+PotEng = -4027.0728 E_bond = 1.1091 E_angle = 3.3054
	+E_dihed = 0.4159 E_impro = 0.0000 E_vdwl = 738.0044
	+E_coul = 14689.9048 E_long = -19459.8124 Press = -366.2258
	+Volume = 10731.4829
	+SHAKE stats (type/ave/delta) on step 336000
	+ 2 1.09004 1.44218e-06
	+ 4 0.945035 0
	+ 5 1.00004 5.75422e-06
	+ 6 109.47 0.000528956
	+---------------- Step 336000 ----- CPU = 919.0307 (sec) ----------------
	+TotEng = -3406.3504 KinEng = 621.1637 Temp = 286.7719
	+PotEng = -4027.5141 E_bond = 0.3062 E_angle = 4.2795
	+E_dihed = 0.4732 E_impro = 0.0000 E_vdwl = 745.9082
	+E_coul = 14679.7785 E_long = -19458.2596 Press = -742.5464
	+Volume = 10983.8651
	+SHAKE stats (type/ave/delta) on step 337000
	+ 2 1.09003 2.39331e-07
	+ 4 0.945022 0
	+ 5 1.00002 4.55591e-06
	+ 6 109.47 0.000425081
	+---------------- Step 337000 ----- CPU = 921.6134 (sec) ----------------
	+TotEng = -3436.7626 KinEng = 624.6742 Temp = 288.3926
	+PotEng = -4061.4368 E_bond = 0.1061 E_angle = 4.3888
	+E_dihed = 0.0701 E_impro = 0.0000 E_vdwl = 812.8678
	+E_coul = 14581.9508 E_long = -19460.8204 Press = 533.1557
	+Volume = 10925.2325
	+SHAKE stats (type/ave/delta) on step 338000
	+ 2 1.09006 8.52443e-07
	+ 4 0.945048 0
	+ 5 1.00005 6.69775e-06
	+ 6 109.47 0.000568633
	+---------------- Step 338000 ----- CPU = 924.1921 (sec) ----------------
	+TotEng = -3379.2109 KinEng = 602.5934 Temp = 278.1985
	+PotEng = -3981.8043 E_bond = 0.4121 E_angle = 5.6946
	+E_dihed = 0.1828 E_impro = 0.0000 E_vdwl = 750.6288
	+E_coul = 14718.7744 E_long = -19457.4970 Press = -65.6540
	+Volume = 11054.4738
	+SHAKE stats (type/ave/delta) on step 339000
	+ 2 1.09011 9.51012e-07
	+ 4 0.945094 1.66533e-15
	+ 5 1.0001 8.23448e-06
	+ 6 109.47 0.000764942
	+---------------- Step 339000 ----- CPU = 926.8014 (sec) ----------------
	+TotEng = -3414.2719 KinEng = 641.7558 Temp = 296.2786
	+PotEng = -4056.0277 E_bond = 0.1620 E_angle = 2.3486
	+E_dihed = 1.2024 E_impro = 0.0000 E_vdwl = 778.8560
	+E_coul = 14620.9752 E_long = -19459.5719 Press = 343.9042
	+Volume = 10800.1570
	+SHAKE stats (type/ave/delta) on step 340000
	+ 2 1.08996 1.43333e-06
	+ 4 0.944969 0
	+ 5 0.999968 6.50568e-06
	+ 6 109.47 0.000555453
	+---------------- Step 340000 ----- CPU = 929.4352 (sec) ----------------
	+TotEng = -3402.4441 KinEng = 627.0532 Temp = 289.4909
	+PotEng = -4029.4974 E_bond = 0.1335 E_angle = 3.0058
	+E_dihed = 0.8838 E_impro = 0.0000 E_vdwl = 809.7949
	+E_coul = 14614.9564 E_long = -19458.2717 Press = 546.9773
	+Volume = 11204.1889
	+SHAKE stats (type/ave/delta) on step 341000
	+ 2 1.08996 1.61253e-06
	+ 4 0.944968 0
	+ 5 0.999967 8.04491e-06
	+ 6 109.47 0.000611314
	+---------------- Step 341000 ----- CPU = 932.0774 (sec) ----------------
	+TotEng = -3368.3962 KinEng = 645.3994 Temp = 297.9607
	+PotEng = -4013.7956 E_bond = 0.5749 E_angle = 3.7369
	+E_dihed = 1.3186 E_impro = 0.0000 E_vdwl = 725.9970
	+E_coul = 14714.2026 E_long = -19459.6256 Press = -1126.7207
	+Volume = 11126.5158
	+SHAKE stats (type/ave/delta) on step 342000
	+ 2 1.08993 4.35882e-07
	+ 4 0.944943 0
	+ 5 0.999941 6.8718e-06
	+ 6 109.47 0.000550902
	+---------------- Step 342000 ----- CPU = 934.8137 (sec) ----------------
	+TotEng = -3407.4868 KinEng = 640.7403 Temp = 295.8097
	+PotEng = -4048.2271 E_bond = 0.0479 E_angle = 3.4542
	+E_dihed = 0.0420 E_impro = 0.0000 E_vdwl = 805.0908
	+E_coul = 14603.6328 E_long = -19460.4949 Press = 708.4637
	+Volume = 10959.4563
	+SHAKE stats (type/ave/delta) on step 343000
	+ 2 1.09 9.00996e-08
	+ 4 0.945002 0
	+ 5 1 4.78201e-06
	+ 6 109.47 0.000359249
	+---------------- Step 343000 ----- CPU = 937.4802 (sec) ----------------
	+TotEng = -3390.2379 KinEng = 660.9922 Temp = 305.1594
	+PotEng = -4051.2301 E_bond = 0.2408 E_angle = 4.8843
	+E_dihed = 0.3645 E_impro = 0.0000 E_vdwl = 794.3666
	+E_coul = 14607.7555 E_long = -19458.8418 Press = 620.3117
	+Volume = 10899.8890
	+SHAKE stats (type/ave/delta) on step 344000
	+ 2 1.09002 4.60169e-06
	+ 4 0.945026 0
	+ 5 1.00002 2.09864e-05
	+ 6 109.47 0.00112701
	+---------------- Step 344000 ----- CPU = 940.0816 (sec) ----------------
	+TotEng = -3433.6593 KinEng = 638.7803 Temp = 294.9049
	+PotEng = -4072.4396 E_bond = 0.2277 E_angle = 3.7734
	+E_dihed = 0.0254 E_impro = 0.0000 E_vdwl = 789.4103
	+E_coul = 14592.0533 E_long = -19457.9295 Press = -143.1524
	+Volume = 11031.1269
	+SHAKE stats (type/ave/delta) on step 345000
	+ 2 1.08988 2.17492e-07
	+ 4 0.9449 0
	+ 5 0.999895 4.48671e-06
	+ 6 109.47 0.000367342
	+---------------- Step 345000 ----- CPU = 942.6749 (sec) ----------------
	+TotEng = -3432.4564 KinEng = 621.5058 Temp = 286.9298
	+PotEng = -4053.9622 E_bond = 0.4170 E_angle = 2.1207
	+E_dihed = 0.0592 E_impro = 0.0000 E_vdwl = 770.8199
	+E_coul = 14629.9017 E_long = -19457.2806 Press = -232.6881
	+Volume = 10960.5556
	+SHAKE stats (type/ave/delta) on step 346000
	+ 2 1.09019 3.00699e-07
	+ 4 0.945161 0
	+ 5 1.00017 5.25883e-06
	+ 6 109.47 0.000463024
	+---------------- Step 346000 ----- CPU = 945.2273 (sec) ----------------
	+TotEng = -3402.3683 KinEng = 609.8599 Temp = 281.5532
	+PotEng = -4012.2282 E_bond = 0.7999 E_angle = 5.5666
	+E_dihed = 0.7129 E_impro = 0.0000 E_vdwl = 723.1678
	+E_coul = 14713.2038 E_long = -19455.6793 Press = -1274.6491
	+Volume = 11080.0489
	+SHAKE stats (type/ave/delta) on step 347000
	+ 2 1.08995 3.93435e-07
	+ 4 0.944958 0
	+ 5 0.999956 5.05908e-06
	+ 6 109.47 0.000379553
	+---------------- Step 347000 ----- CPU = 947.7858 (sec) ----------------
	+TotEng = -3368.4728 KinEng = 642.3292 Temp = 296.5433
	+PotEng = -4010.8020 E_bond = 0.3404 E_angle = 6.5240
	+E_dihed = 0.8610 E_impro = 0.0000 E_vdwl = 737.0592
	+E_coul = 14704.7753 E_long = -19460.3619 Press = -541.0762
	+Volume = 10914.4871
	+SHAKE stats (type/ave/delta) on step 348000
	+ 2 1.0899 1.16577e-06
	+ 4 0.944914 0
	+ 5 0.999911 7.08438e-06
	+ 6 109.47 0.000543422
	+---------------- Step 348000 ----- CPU = 950.3552 (sec) ----------------
	+TotEng = -3419.5342 KinEng = 629.3282 Temp = 290.5411
	+PotEng = -4048.8624 E_bond = 0.3850 E_angle = 4.3314
	+E_dihed = 2.9590 E_impro = 0.0000 E_vdwl = 765.3857
	+E_coul = 14637.4249 E_long = -19459.3484 Press = -499.0893
	+Volume = 11051.4424
	+SHAKE stats (type/ave/delta) on step 349000
	+ 2 1.09 8.60693e-07
	+ 4 0.945004 0
	+ 5 1.00001 5.41843e-06
	+ 6 109.47 0.0004383
	+---------------- Step 349000 ----- CPU = 952.9103 (sec) ----------------
	+TotEng = -3361.7471 KinEng = 684.1125 Temp = 315.8333
	+PotEng = -4045.8596 E_bond = 0.4315 E_angle = 5.3871
	+E_dihed = 0.3069 E_impro = 0.0000 E_vdwl = 751.4561
	+E_coul = 14655.6644 E_long = -19459.1056 Press = -173.6263
	+Volume = 10939.6350
	+SHAKE stats (type/ave/delta) on step 350000
	+ 2 1.08999 6.24712e-07
	+ 4 0.94499 0
	+ 5 0.999991 5.4768e-06
	+ 6 109.47 0.000475316
	+---------------- Step 350000 ----- CPU = 955.4543 (sec) ----------------
	+TotEng = -3369.8031 KinEng = 671.5835 Temp = 310.0491
	+PotEng = -4041.3865 E_bond = 1.8783 E_angle = 3.4726
	+E_dihed = 0.6788 E_impro = 0.0000 E_vdwl = 813.6621
	+E_coul = 14600.5253 E_long = -19461.6036 Press = 236.9787
	+Volume = 11161.6677
	+SHAKE stats (type/ave/delta) on step 351000
	+ 2 1.09005 9.11108e-08
	+ 4 0.945041 0
	+ 5 1.00004 3.34255e-06
	+ 6 109.47 0.000394922
	+---------------- Step 351000 ----- CPU = 958.0332 (sec) ----------------
	+TotEng = -3343.8507 KinEng = 664.4537 Temp = 306.7575
	+PotEng = -4008.3044 E_bond = 1.3011 E_angle = 4.5428
	+E_dihed = 0.6040 E_impro = 0.0000 E_vdwl = 720.4954
	+E_coul = 14724.5049 E_long = -19459.7524 Press = -43.0571
	+Volume = 10708.5891
	+SHAKE stats (type/ave/delta) on step 352000
	+ 2 1.09003 1.43683e-06
	+ 4 0.945025 1.11022e-15
	+ 5 1.00003 5.31661e-06
	+ 6 109.47 0.000489608
	+---------------- Step 352000 ----- CPU = 960.6190 (sec) ----------------
	+TotEng = -3370.0836 KinEng = 664.7002 Temp = 306.8713
	+PotEng = -4034.7838 E_bond = 0.3075 E_angle = 6.3900
	+E_dihed = 1.0351 E_impro = 0.0000 E_vdwl = 820.5710
	+E_coul = 14597.9605 E_long = -19461.0479 Press = 1201.1505
	+Volume = 11014.4115
	+SHAKE stats (type/ave/delta) on step 353000
	+ 2 1.09005 2.90281e-07
	+ 4 0.94504 0
	+ 5 1.00004 4.24389e-06
	+ 6 109.47 0.00041671
	+---------------- Step 353000 ----- CPU = 963.2151 (sec) ----------------
	+TotEng = -3396.7370 KinEng = 680.5985 Temp = 314.2111
	+PotEng = -4077.3355 E_bond = 1.3754 E_angle = 4.5795
	+E_dihed = 0.1629 E_impro = 0.0000 E_vdwl = 829.4198
	+E_coul = 14545.5968 E_long = -19458.4699 Press = 783.1188
	+Volume = 11003.2725
	+SHAKE stats (type/ave/delta) on step 354000
	+ 2 1.0901 1.34589e-07
	+ 4 0.94509 0
	+ 5 1.0001 4.20555e-06
	+ 6 109.47 0.000331448
	+---------------- Step 354000 ----- CPU = 965.7793 (sec) ----------------
	+TotEng = -3363.3057 KinEng = 633.5304 Temp = 292.4812
	+PotEng = -3996.8360 E_bond = 0.6211 E_angle = 4.6341
	+E_dihed = 0.1333 E_impro = 0.0000 E_vdwl = 777.3822
	+E_coul = 14678.7878 E_long = -19458.3945 Press = 104.7424
	+Volume = 11076.4353
	+SHAKE stats (type/ave/delta) on step 355000
	+ 2 1.08999 5.22554e-07
	+ 4 0.944988 0
	+ 5 0.999989 4.66601e-06
	+ 6 109.47 0.000406799
	+---------------- Step 355000 ----- CPU = 968.3429 (sec) ----------------
	+TotEng = -3389.0771 KinEng = 617.7445 Temp = 285.1933
	+PotEng = -4006.8216 E_bond = 1.2407 E_angle = 3.0106
	+E_dihed = 0.3951 E_impro = 0.0000 E_vdwl = 788.2347
	+E_coul = 14656.8155 E_long = -19456.5182 Press = 581.3961
	+Volume = 11075.6731
	+SHAKE stats (type/ave/delta) on step 356000
	+ 2 1.08991 1.44655e-06
	+ 4 0.944918 0
	+ 5 0.999915 7.47986e-06
	+ 6 109.47 0.00081469
	+---------------- Step 356000 ----- CPU = 971.0252 (sec) ----------------
	+TotEng = -3439.9410 KinEng = 630.9304 Temp = 291.2808
	+PotEng = -4070.8714 E_bond = 0.9479 E_angle = 3.3827
	+E_dihed = 1.3911 E_impro = 0.0000 E_vdwl = 779.0181
	+E_coul = 14602.8708 E_long = -19458.4819 Press = -189.6904
	+Volume = 10905.5340
	+SHAKE stats (type/ave/delta) on step 357000
	+ 2 1.08996 8.08719e-07
	+ 4 0.944964 0
	+ 5 0.999962 6.32656e-06
	+ 6 109.47 0.000432077
	+---------------- Step 357000 ----- CPU = 973.6083 (sec) ----------------
	+TotEng = -3416.6677 KinEng = 639.9816 Temp = 295.4595
	+PotEng = -4056.6493 E_bond = 1.0875 E_angle = 3.9305
	+E_dihed = 1.2202 E_impro = 0.0000 E_vdwl = 779.5587
	+E_coul = 14613.6168 E_long = -19456.0630 Press = -80.7426
	+Volume = 10884.8900
	+SHAKE stats (type/ave/delta) on step 358000
	+ 2 1.09002 1.54457e-06
	+ 4 0.945021 0
	+ 5 1.00002 6.91059e-06
	+ 6 109.47 0.000485108
	+---------------- Step 358000 ----- CPU = 976.1441 (sec) ----------------
	+TotEng = -3389.3905 KinEng = 629.9358 Temp = 290.8217
	+PotEng = -4019.3263 E_bond = 2.1975 E_angle = 5.0902
	+E_dihed = 0.1288 E_impro = 0.0000 E_vdwl = 816.8391
	+E_coul = 14613.7045 E_long = -19457.2863 Press = 1048.6951
	+Volume = 10960.5374
	+SHAKE stats (type/ave/delta) on step 359000
	+ 2 1.08998 4.03038e-07
	+ 4 0.944983 0
	+ 5 0.999983 3.95081e-06
	+ 6 109.47 0.0003599
	+---------------- Step 359000 ----- CPU = 978.6960 (sec) ----------------
	+TotEng = -3369.1842 KinEng = 659.5520 Temp = 304.4945
	+PotEng = -4028.7362 E_bond = 0.0430 E_angle = 3.5922
	+E_dihed = 0.6689 E_impro = 0.0000 E_vdwl = 795.6515
	+E_coul = 14629.1354 E_long = -19457.8272 Press = 661.8428
	+Volume = 10964.2370
	+SHAKE stats (type/ave/delta) on step 360000
	+ 2 1.08991 1.54276e-07
	+ 4 0.944925 0
	+ 5 0.999921 4.40322e-06
	+ 6 109.47 0.000348594
	+---------------- Step 360000 ----- CPU = 981.2532 (sec) ----------------
	+TotEng = -3414.3253 KinEng = 634.8342 Temp = 293.0831
	+PotEng = -4049.1595 E_bond = 0.8910 E_angle = 4.4229
	+E_dihed = 1.4270 E_impro = 0.0000 E_vdwl = 803.8843
	+E_coul = 14597.6928 E_long = -19457.4775 Press = 740.6672
	+Volume = 10833.1146
	+SHAKE stats (type/ave/delta) on step 361000
	+ 2 1.09007 1.53298e-07
	+ 4 0.945062 0
	+ 5 1.00007 6.3236e-06
	+ 6 109.47 0.000555088
	+---------------- Step 361000 ----- CPU = 983.8123 (sec) ----------------
	+TotEng = -3419.6168 KinEng = 633.9539 Temp = 292.6767
	+PotEng = -4053.5707 E_bond = 0.3851 E_angle = 8.3523
	+E_dihed = 1.0677 E_impro = 0.0000 E_vdwl = 777.4639
	+E_coul = 14615.1205 E_long = -19455.9601 Press = -545.3135
	+Volume = 11143.4937
	+SHAKE stats (type/ave/delta) on step 362000
	+ 2 1.09017 4.82497e-07
	+ 4 0.945147 0
	+ 5 1.00016 3.50385e-06
	+ 6 109.47 0.000380458
	+---------------- Step 362000 ----- CPU = 986.3649 (sec) ----------------
	+TotEng = -3415.9050 KinEng = 651.7951 Temp = 300.9134
	+PotEng = -4067.7001 E_bond = 0.6467 E_angle = 3.3454
	+E_dihed = 0.1347 E_impro = 0.0000 E_vdwl = 794.3847
	+E_coul = 14593.9831 E_long = -19460.1947 Press = 356.4142
	+Volume = 10825.8633
	+SHAKE stats (type/ave/delta) on step 363000
	+ 2 1.09 1.02327e-06
	+ 4 0.944998 0
	+ 5 0.999998 5.35776e-06
	+ 6 109.47 0.000587195
	+---------------- Step 363000 ----- CPU = 988.9445 (sec) ----------------
	+TotEng = -3415.4008 KinEng = 664.4238 Temp = 306.7437
	+PotEng = -4079.8246 E_bond = 1.1244 E_angle = 2.7894
	+E_dihed = 2.5023 E_impro = 0.0000 E_vdwl = 791.0246
	+E_coul = 14582.4747 E_long = -19459.7400 Press = 528.4221
	+Volume = 10644.1118
	+SHAKE stats (type/ave/delta) on step 364000
	+ 2 1.0901 1.83027e-07
	+ 4 0.945089 0
	+ 5 1.0001 4.48008e-06
	+ 6 109.47 0.000417011
	+---------------- Step 364000 ----- CPU = 991.5169 (sec) ----------------
	+TotEng = -3397.6315 KinEng = 643.4983 Temp = 297.0830
	+PotEng = -4041.1297 E_bond = 0.3241 E_angle = 4.3982
	+E_dihed = 0.8817 E_impro = 0.0000 E_vdwl = 800.1708
	+E_coul = 14610.8548 E_long = -19457.7594 Press = 688.3496
	+Volume = 10741.2142
	+SHAKE stats (type/ave/delta) on step 365000
	+ 2 1.08996 1.21689e-06
	+ 4 0.944962 0
	+ 5 0.999961 7.01407e-06
	+ 6 109.47 0.00094857
	+---------------- Step 365000 ----- CPU = 994.0930 (sec) ----------------
	+TotEng = -3369.7137 KinEng = 663.3529 Temp = 306.2493
	+PotEng = -4033.0666 E_bond = 0.1600 E_angle = 5.1755
	+E_dihed = 2.5894 E_impro = 0.0000 E_vdwl = 796.8338
	+E_coul = 14619.3628 E_long = -19457.1882 Press = 518.5631
	+Volume = 10904.6449
	+SHAKE stats (type/ave/delta) on step 366000
	+ 2 1.09004 2.53743e-06
	+ 4 0.945032 0
	+ 5 1.00003 5.82528e-06
	+ 6 109.47 0.000556876
	+---------------- Step 366000 ----- CPU = 996.6629 (sec) ----------------
	+TotEng = -3418.2107 KinEng = 630.1748 Temp = 290.9320
	+PotEng = -4048.3855 E_bond = 0.1612 E_angle = 5.1763
	+E_dihed = 0.6315 E_impro = 0.0000 E_vdwl = 778.4455
	+E_coul = 14628.2042 E_long = -19461.0043 Press = 93.6552
	+Volume = 10896.8046
	+SHAKE stats (type/ave/delta) on step 367000
	+ 2 1.09003 1.65445e-07
	+ 4 0.945024 0
	+ 5 1.00003 4.23119e-06
	+ 6 109.47 0.000376421
	+---------------- Step 367000 ----- CPU = 999.2038 (sec) ----------------
	+TotEng = -3327.3348 KinEng = 644.1312 Temp = 297.3752
	+PotEng = -3971.4660 E_bond = 0.2433 E_angle = 6.7369
	+E_dihed = 1.1141 E_impro = 0.0000 E_vdwl = 759.7460
	+E_coul = 14718.5460 E_long = -19457.8524 Press = 391.2113
	+Volume = 10779.0334
	+SHAKE stats (type/ave/delta) on step 368000
	+ 2 1.09019 5.58898e-07
	+ 4 0.945168 0
	+ 5 1.00018 4.92156e-06
	+ 6 109.47 0.000421761
	+---------------- Step 368000 ----- CPU = 1001.9007 (sec) ----------------
	+TotEng = -3360.9713 KinEng = 656.4727 Temp = 303.0729
	+PotEng = -4017.4440 E_bond = 1.5383 E_angle = 3.2507
	+E_dihed = 0.1113 E_impro = 0.0000 E_vdwl = 772.9457
	+E_coul = 14663.5058 E_long = -19458.7959 Press = -241.1797
	+Volume = 11238.7651
	+SHAKE stats (type/ave/delta) on step 369000
	+ 2 1.09001 1.26109e-06
	+ 4 0.945007 0
	+ 5 1.00001 5.75203e-06
	+ 6 109.47 0.000437532
	+---------------- Step 369000 ----- CPU = 1004.4431 (sec) ----------------
	+TotEng = -3420.9689 KinEng = 651.4918 Temp = 300.7734
	+PotEng = -4072.4607 E_bond = 0.5657 E_angle = 6.3313
	+E_dihed = 0.2001 E_impro = 0.0000 E_vdwl = 789.0680
	+E_coul = 14590.8670 E_long = -19459.4929 Press = -81.3844
	+Volume = 11068.5286
	+SHAKE stats (type/ave/delta) on step 370000
	+ 2 1.09004 1.67595e-06
	+ 4 0.945035 0
	+ 5 1.00004 6.42861e-06
	+ 6 109.47 0.000588166
	+---------------- Step 370000 ----- CPU = 1007.0292 (sec) ----------------
	+TotEng = -3327.5610 KinEng = 640.2018 Temp = 295.5612
	+PotEng = -3967.7628 E_bond = 0.0276 E_angle = 8.0188
	+E_dihed = 1.3706 E_impro = 0.0000 E_vdwl = 748.9866
	+E_coul = 14733.2884 E_long = -19459.4549 Press = -21.9904
	+Volume = 11018.1724
	+SHAKE stats (type/ave/delta) on step 371000
	+ 2 1.08994 2.87188e-06
	+ 4 0.944948 0
	+ 5 0.999947 8.12409e-06
	+ 6 109.47 0.000595365
	+---------------- Step 371000 ----- CPU = 1009.5918 (sec) ----------------
	+TotEng = -3403.5032 KinEng = 646.5914 Temp = 298.5110
	+PotEng = -4050.0946 E_bond = 0.2666 E_angle = 5.9907
	+E_dihed = 2.9927 E_impro = 0.0000 E_vdwl = 771.1343
	+E_coul = 14631.2421 E_long = -19461.7210 Press = 284.1823
	+Volume = 10746.0394
	+SHAKE stats (type/ave/delta) on step 372000
	+ 2 1.08989 1.90111e-06
	+ 4 0.944907 0
	+ 5 0.999903 5.75999e-06
	+ 6 109.47 0.000962623
	+---------------- Step 372000 ----- CPU = 1012.2348 (sec) ----------------
	+TotEng = -3409.2717 KinEng = 641.9015 Temp = 296.3458
	+PotEng = -4051.1732 E_bond = 0.5124 E_angle = 1.4811
	+E_dihed = 0.7488 E_impro = 0.0000 E_vdwl = 782.1144
	+E_coul = 14626.5192 E_long = -19462.5491 Press = 144.0395
	+Volume = 10782.9578
	+SHAKE stats (type/ave/delta) on step 373000
	+ 2 1.09003 4.84916e-06
	+ 4 0.945026 0
	+ 5 1.00003 1.085e-05
	+ 6 109.47 0.00074435
	+---------------- Step 373000 ----- CPU = 1014.8741 (sec) ----------------
	+TotEng = -3452.1102 KinEng = 617.6343 Temp = 285.1425
	+PotEng = -4069.7446 E_bond = 0.6402 E_angle = 4.1360
	+E_dihed = 0.6942 E_impro = 0.0000 E_vdwl = 769.5586
	+E_coul = 14617.3530 E_long = -19462.1265 Press = -536.3621
	+Volume = 10891.1409
	+SHAKE stats (type/ave/delta) on step 374000
	+ 2 1.09008 4.25934e-07
	+ 4 0.94507 0
	+ 5 1.00007 3.82848e-06
	+ 6 109.47 0.000337267
	+---------------- Step 374000 ----- CPU = 1017.4545 (sec) ----------------
	+TotEng = -3325.3306 KinEng = 673.1241 Temp = 310.7604
	+PotEng = -3998.4547 E_bond = 0.1821 E_angle = 4.7404
	+E_dihed = 0.3110 E_impro = 0.0000 E_vdwl = 797.8248
	+E_coul = 14657.6551 E_long = -19459.1681 Press = 1115.9730
	+Volume = 10785.4750
	+SHAKE stats (type/ave/delta) on step 375000
	+ 2 1.09001 5.95238e-07
	+ 4 0.945011 0
	+ 5 1.00001 5.36711e-06
	+ 6 109.47 0.00043397
	+---------------- Step 375000 ----- CPU = 1020.0041 (sec) ----------------
	+TotEng = -3453.5139 KinEng = 624.9600 Temp = 288.5245
	+PotEng = -4078.4739 E_bond = 0.2786 E_angle = 6.7064
	+E_dihed = 1.0338 E_impro = 0.0000 E_vdwl = 809.7123
	+E_coul = 14563.3937 E_long = -19459.5988 Press = 591.1202
	+Volume = 10833.7424
	+SHAKE stats (type/ave/delta) on step 376000
	+ 2 1.09001 1.68851e-06
	+ 4 0.945009 0
	+ 5 1.00001 5.89973e-06
	+ 6 109.47 0.000456067
	+---------------- Step 376000 ----- CPU = 1022.5732 (sec) ----------------
	+TotEng = -3367.3986 KinEng = 661.0696 Temp = 305.1951
	+PotEng = -4028.4682 E_bond = 0.0468 E_angle = 4.7086
	+E_dihed = 1.0113 E_impro = 0.0000 E_vdwl = 757.5725
	+E_coul = 14668.4916 E_long = -19460.2990 Press = -317.5986
	+Volume = 11039.4056
	+SHAKE stats (type/ave/delta) on step 377000
	+ 2 1.08997 1.06029e-06
	+ 4 0.944978 0
	+ 5 0.999978 3.82015e-06
	+ 6 109.47 0.000386119
	+---------------- Step 377000 ----- CPU = 1025.1648 (sec) ----------------
	+TotEng = -3365.0239 KinEng = 665.4695 Temp = 307.2264
	+PotEng = -4030.4933 E_bond = 0.9304 E_angle = 6.4477
	+E_dihed = 0.7580 E_impro = 0.0000 E_vdwl = 745.6478
	+E_coul = 14673.2106 E_long = -19457.4879 Press = -662.5103
	+Volume = 11075.8040
	+SHAKE stats (type/ave/delta) on step 378000
	+ 2 1.09006 1.44769e-06
	+ 4 0.945051 0
	+ 5 1.00005 5.12361e-06
	+ 6 109.47 0.000455111
	+---------------- Step 378000 ----- CPU = 1027.7772 (sec) ----------------
	+TotEng = -3365.8753 KinEng = 623.5587 Temp = 287.8775
	+PotEng = -3989.4340 E_bond = 1.1487 E_angle = 7.0157
	+E_dihed = 0.1033 E_impro = 0.0000 E_vdwl = 798.0333
	+E_coul = 14663.2095 E_long = -19458.9445 Press = 699.8443
	+Volume = 11160.8866
	+SHAKE stats (type/ave/delta) on step 379000
	+ 2 1.0899 2.64303e-07
	+ 4 0.94491 0
	+ 5 0.999906 3.95684e-06
	+ 6 109.47 0.000343596
	+---------------- Step 379000 ----- CPU = 1030.4947 (sec) ----------------
	+TotEng = -3296.6981 KinEng = 683.1723 Temp = 315.3993
	+PotEng = -3979.8704 E_bond = 1.5848 E_angle = 8.3017
	+E_dihed = 0.8620 E_impro = 0.0000 E_vdwl = 759.4307
	+E_coul = 14708.7622 E_long = -19458.8117 Press = -21.0789
	+Volume = 11273.9167
	+SHAKE stats (type/ave/delta) on step 380000
	+ 2 1.09005 1.66664e-05
	+ 4 0.94505 0
	+ 5 1.00005 1.1356e-05
	+ 6 109.47 0.000798083
	+---------------- Step 380000 ----- CPU = 1033.1414 (sec) ----------------
	+TotEng = -3362.1202 KinEng = 666.9848 Temp = 307.9260
	+PotEng = -4029.1050 E_bond = 1.5648 E_angle = 7.6256
	+E_dihed = 0.1034 E_impro = 0.0000 E_vdwl = 793.3390
	+E_coul = 14624.2263 E_long = -19455.9643 Press = 192.0930
	+Volume = 10972.4588
	+SHAKE stats (type/ave/delta) on step 381000
	+ 2 1.08992 3.46615e-07
	+ 4 0.944927 0
	+ 5 0.999923 3.89103e-06
	+ 6 109.47 0.000365789
	+---------------- Step 381000 ----- CPU = 1035.7199 (sec) ----------------
	+TotEng = -3409.6707 KinEng = 641.8198 Temp = 296.3081
	+PotEng = -4051.4904 E_bond = 0.2160 E_angle = 9.8292
	+E_dihed = 1.0151 E_impro = 0.0000 E_vdwl = 759.0872
	+E_coul = 14638.4008 E_long = -19460.0387 Press = -551.5938
	+Volume = 11029.5949
	+SHAKE stats (type/ave/delta) on step 382000
	+ 2 1.08999 1.9823e-06
	+ 4 0.944995 1.33227e-15
	+ 5 0.999995 4.96934e-06
	+ 6 109.47 0.00050789
	+---------------- Step 382000 ----- CPU = 1038.3048 (sec) ----------------
	+TotEng = -3377.4998 KinEng = 659.2296 Temp = 304.3457
	+PotEng = -4036.7294 E_bond = 1.4601 E_angle = 5.4320
	+E_dihed = 0.3212 E_impro = 0.0000 E_vdwl = 798.1926
	+E_coul = 14615.5075 E_long = -19457.6428 Press = 534.0706
	+Volume = 11135.5734
	+SHAKE stats (type/ave/delta) on step 383000
	+ 2 1.0899 2.28044e-06
	+ 4 0.944911 0
	+ 5 0.999906 7.77522e-06
	+ 6 109.47 0.000633106
	+---------------- Step 383000 ----- CPU = 1040.9349 (sec) ----------------
	+TotEng = -3417.7270 KinEng = 618.3049 Temp = 285.4520
	+PotEng = -4036.0319 E_bond = 0.0761 E_angle = 9.1176
	+E_dihed = 0.1611 E_impro = 0.0000 E_vdwl = 753.6281
	+E_coul = 14660.7560 E_long = -19459.7707 Press = -425.0776
	+Volume = 10987.7702
	+SHAKE stats (type/ave/delta) on step 384000
	+ 2 1.08998 4.51689e-06
	+ 4 0.944981 0
	+ 5 0.999979 9.35285e-06
	+ 6 109.47 0.000814375
	+---------------- Step 384000 ----- CPU = 1043.5534 (sec) ----------------
	+TotEng = -3371.6520 KinEng = 663.0271 Temp = 306.0989
	+PotEng = -4034.6791 E_bond = 0.4326 E_angle = 5.5704
	+E_dihed = 0.7258 E_impro = 0.0000 E_vdwl = 795.7150
	+E_coul = 14621.6011 E_long = -19458.7239 Press = 622.4496
	+Volume = 10900.2691
	+SHAKE stats (type/ave/delta) on step 385000
	+ 2 1.08997 9.95225e-07
	+ 4 0.944978 0
	+ 5 0.999977 3.94902e-06
	+ 6 109.47 0.000371919
	+---------------- Step 385000 ----- CPU = 1046.2193 (sec) ----------------
	+TotEng = -3372.3405 KinEng = 652.4245 Temp = 301.2040
	+PotEng = -4024.7651 E_bond = 2.0847 E_angle = 6.4831
	+E_dihed = 0.8084 E_impro = 0.0000 E_vdwl = 735.4204
	+E_coul = 14687.6707 E_long = -19457.2324 Press = -415.2459
	+Volume = 10717.5274
	+SHAKE stats (type/ave/delta) on step 386000
	+ 2 1.09008 9.48672e-07
	+ 4 0.945069 0
	+ 5 1.00007 7.4369e-06
	+ 6 109.47 0.000638701
	+---------------- Step 386000 ----- CPU = 1048.8721 (sec) ----------------
	+TotEng = -3396.6582 KinEng = 662.0665 Temp = 305.6554
	+PotEng = -4058.7247 E_bond = 0.5985 E_angle = 7.2228
	+E_dihed = 0.4633 E_impro = 0.0000 E_vdwl = 796.4731
	+E_coul = 14597.4985 E_long = -19460.9809 Press = 795.8012
	+Volume = 10665.8854
	+SHAKE stats (type/ave/delta) on step 387000
	+ 2 1.09004 2.11221e-06
	+ 4 0.945031 0
	+ 5 1.00003 6.48732e-06
	+ 6 109.47 0.000512434
	+---------------- Step 387000 ----- CPU = 1051.5388 (sec) ----------------
	+TotEng = -3362.9528 KinEng = 666.7547 Temp = 307.8198
	+PotEng = -4029.7075 E_bond = 0.8760 E_angle = 3.7303
	+E_dihed = 1.0262 E_impro = 0.0000 E_vdwl = 754.0699
	+E_coul = 14671.7883 E_long = -19461.1982 Press = 103.4223
	+Volume = 10730.3675
	+SHAKE stats (type/ave/delta) on step 388000
	+ 2 1.09002 8.76618e-07
	+ 4 0.945017 0
	+ 5 1.00002 3.90192e-06
	+ 6 109.47 0.000405256
	+---------------- Step 388000 ----- CPU = 1054.1748 (sec) ----------------
	+TotEng = -3384.0895 KinEng = 631.0467 Temp = 291.3345
	+PotEng = -4015.1362 E_bond = 1.1047 E_angle = 6.7802
	+E_dihed = 0.9865 E_impro = 0.0000 E_vdwl = 794.3548
	+E_coul = 14641.7277 E_long = -19460.0900 Press = 351.8763
	+Volume = 10963.1140
	+SHAKE stats (type/ave/delta) on step 389000
	+ 2 1.09013 3.87097e-06
	+ 4 0.945111 0
	+ 5 1.00012 7.91888e-06
	+ 6 109.47 0.000629833
	+---------------- Step 389000 ----- CPU = 1056.8591 (sec) ----------------
	+TotEng = -3362.3573 KinEng = 670.0350 Temp = 309.3342
	+PotEng = -4032.3924 E_bond = 0.2203 E_angle = 2.6360
	+E_dihed = 0.9301 E_impro = 0.0000 E_vdwl = 796.6525
	+E_coul = 14625.4994 E_long = -19458.3307 Press = 624.9402
	+Volume = 10869.5334
	+SHAKE stats (type/ave/delta) on step 390000
	+ 2 1.0899 2.73641e-07
	+ 4 0.944916 0
	+ 5 0.999912 3.74705e-06
	+ 6 109.47 0.000346959
	+---------------- Step 390000 ----- CPU = 1059.5962 (sec) ----------------
	+TotEng = -3402.9172 KinEng = 647.7452 Temp = 299.0437
	+PotEng = -4050.6624 E_bond = 0.2310 E_angle = 5.7070
	+E_dihed = 1.3889 E_impro = 0.0000 E_vdwl = 748.8665
	+E_coul = 14651.8797 E_long = -19458.7354 Press = -592.7639
	+Volume = 10936.9368
	+SHAKE stats (type/ave/delta) on step 391000
	+ 2 1.09009 2.83994e-06
	+ 4 0.945078 0
	+ 5 1.00008 7.02932e-06
	+ 6 109.47 0.000648133
	+---------------- Step 391000 ----- CPU = 1062.3482 (sec) ----------------
	+TotEng = -3428.8963 KinEng = 637.2429 Temp = 294.1951
	+PotEng = -4066.1392 E_bond = 0.9567 E_angle = 10.9847
	+E_dihed = 0.3936 E_impro = 0.0000 E_vdwl = 800.8501
	+E_coul = 14581.9769 E_long = -19461.3011 Press = 476.5676
	+Volume = 10867.7017
	+SHAKE stats (type/ave/delta) on step 392000
	+ 2 1.08997 1.55454e-06
	+ 4 0.944976 0
	+ 5 0.999976 3.6703e-06
	+ 6 109.47 0.000374294
	+---------------- Step 392000 ----- CPU = 1065.0321 (sec) ----------------
	+TotEng = -3377.1154 KinEng = 655.2900 Temp = 302.5269
	+PotEng = -4032.4054 E_bond = 1.7029 E_angle = 5.3765
	+E_dihed = 0.3152 E_impro = 0.0000 E_vdwl = 775.2355
	+E_coul = 14646.3785 E_long = -19461.4139 Press = 39.0223
	+Volume = 10913.4675
	+SHAKE stats (type/ave/delta) on step 393000
	+ 2 1.09011 7.40786e-07
	+ 4 0.945096 0
	+ 5 1.0001 5.20537e-06
	+ 6 109.47 0.000465373
	+---------------- Step 393000 ----- CPU = 1067.8039 (sec) ----------------
	+TotEng = -3358.7712 KinEng = 635.8920 Temp = 293.5714
	+PotEng = -3994.6632 E_bond = 1.5201 E_angle = 4.6910
	+E_dihed = 0.5711 E_impro = 0.0000 E_vdwl = 779.3491
	+E_coul = 14676.5807 E_long = -19457.3751 Press = 342.5736
	+Volume = 11146.9534
	+SHAKE stats (type/ave/delta) on step 394000
	+ 2 1.09004 6.32115e-06
	+ 4 0.945035 0
	+ 5 1.00004 7.22076e-06
	+ 6 109.47 0.000775351
	+---------------- Step 394000 ----- CPU = 1070.5550 (sec) ----------------
	+TotEng = -3429.1750 KinEng = 649.1682 Temp = 299.7007
	+PotEng = -4078.3433 E_bond = 0.3161 E_angle = 4.6339
	+E_dihed = 0.1315 E_impro = 0.0000 E_vdwl = 808.1884
	+E_coul = 14567.6979 E_long = -19459.3111 Press = 186.4112
	+Volume = 11031.2754
	+SHAKE stats (type/ave/delta) on step 395000
	+ 2 1.08997 2.28565e-06
	+ 4 0.944976 0
	+ 5 0.999974 6.93838e-06
	+ 6 109.47 0.000578049
	+---------------- Step 395000 ----- CPU = 1073.2961 (sec) ----------------
	+TotEng = -3291.8963 KinEng = 664.6987 Temp = 306.8706
	+PotEng = -3956.5951 E_bond = 0.5199 E_angle = 6.3359
	+E_dihed = 1.4793 E_impro = 0.0000 E_vdwl = 771.5608
	+E_coul = 14719.7121 E_long = -19456.2030 Press = 450.5856
	+Volume = 11095.2181
	+SHAKE stats (type/ave/delta) on step 396000
	+ 2 1.09012 4.04309e-06
	+ 4 0.945104 0
	+ 5 1.00011 1.42169e-05
	+ 6 109.47 0.00104096
	+---------------- Step 396000 ----- CPU = 1076.0487 (sec) ----------------
	+TotEng = -3399.3454 KinEng = 630.2841 Temp = 290.9825
	+PotEng = -4029.6295 E_bond = 1.7920 E_angle = 3.7241
	+E_dihed = 0.6917 E_impro = 0.0000 E_vdwl = 766.3331
	+E_coul = 14658.0205 E_long = -19460.1910 Press = 69.3557
	+Volume = 11049.1607
	+SHAKE stats (type/ave/delta) on step 397000
	+ 2 1.08997 4.2805e-06
	+ 4 0.944972 0
	+ 5 0.99997 1.10277e-05
	+ 6 109.47 0.00107137
	+---------------- Step 397000 ----- CPU = 1078.6930 (sec) ----------------
	+TotEng = -3353.5410 KinEng = 653.9818 Temp = 301.9230
	+PotEng = -4007.5228 E_bond = 0.4617 E_angle = 5.1694
	+E_dihed = 0.5122 E_impro = 0.0000 E_vdwl = 738.3011
	+E_coul = 14702.7693 E_long = -19454.7365 Press = -677.0815
	+Volume = 11126.5118
	+SHAKE stats (type/ave/delta) on step 398000
	+ 2 1.09006 3.09703e-07
	+ 4 0.945051 0
	+ 5 1.00005 4.60507e-06
	+ 6 109.47 0.000428017
	+---------------- Step 398000 ----- CPU = 1081.3813 (sec) ----------------
	+TotEng = -3408.2025 KinEng = 637.7904 Temp = 294.4479
	+PotEng = -4045.9929 E_bond = 0.3944 E_angle = 4.7186
	+E_dihed = 0.2104 E_impro = 0.0000 E_vdwl = 767.3423
	+E_coul = 14640.1409 E_long = -19458.7995 Press = -317.2515
	+Volume = 10980.3878
	+SHAKE stats (type/ave/delta) on step 399000
	+ 2 1.08997 3.18875e-06
	+ 4 0.944973 1.44329e-15
	+ 5 0.999972 1.15364e-05
	+ 6 109.47 0.000800911
	+---------------- Step 399000 ----- CPU = 1084.0652 (sec) ----------------
	+TotEng = -3409.7969 KinEng = 663.3407 Temp = 306.2437
	+PotEng = -4073.1376 E_bond = 0.8821 E_angle = 5.1955
	+E_dihed = 0.9556 E_impro = 0.0000 E_vdwl = 792.6708
	+E_coul = 14586.0640 E_long = -19458.9055 Press = 23.5345
	+Volume = 10888.8666
	+SHAKE stats (type/ave/delta) on step 400000
	+ 2 1.09003 3.96262e-07
	+ 4 0.945024 0
	+ 5 1.00003 4.01749e-06
	+ 6 109.47 0.000462641
	+---------------- Step 400000 ----- CPU = 1086.6418 (sec) ----------------
	+TotEng = -3386.4765 KinEng = 663.1678 Temp = 306.1639
	+PotEng = -4049.6443 E_bond = 0.3180 E_angle = 4.0703
	+E_dihed = 0.8474 E_impro = 0.0000 E_vdwl = 789.0827
	+E_coul = 14613.3357 E_long = -19457.2984 Press = -204.7675
	+Volume = 11188.8484
	+SHAKE stats (type/ave/delta) on step 401000
	+ 2 1.08999 6.65662e-07
	+ 4 0.944988 0
	+ 5 0.999989 4.68013e-06
	+ 6 109.47 0.000451386
	+---------------- Step 401000 ----- CPU = 1089.2502 (sec) ----------------
	+TotEng = -3411.5984 KinEng = 650.9343 Temp = 300.5160
	+PotEng = -4062.5327 E_bond = 0.3558 E_angle = 3.7416
	+E_dihed = 0.4767 E_impro = 0.0000 E_vdwl = 867.0204
	+E_coul = 14524.0751 E_long = -19458.2023 Press = 1454.2794
	+Volume = 10980.5364
	+SHAKE stats (type/ave/delta) on step 402000
	+ 2 1.0899 6.11727e-07
	+ 4 0.944917 0
	+ 5 0.999913 4.56067e-06
	+ 6 109.47 0.000394276
	+---------------- Step 402000 ----- CPU = 1092.0698 (sec) ----------------
	+TotEng = -3365.1367 KinEng = 647.4896 Temp = 298.9257
	+PotEng = -4012.6263 E_bond = 0.6777 E_angle = 4.5882
	+E_dihed = 0.1242 E_impro = 0.0000 E_vdwl = 791.5296
	+E_coul = 14648.3188 E_long = -19457.8647 Press = 624.4851
	+Volume = 10780.9556
	+SHAKE stats (type/ave/delta) on step 403000
	+ 2 1.08994 1.47382e-06
	+ 4 0.944945 0
	+ 5 0.999944 6.86875e-06
	+ 6 109.47 0.000740697
	+---------------- Step 403000 ----- CPU = 1094.7553 (sec) ----------------
	+TotEng = -3401.2591 KinEng = 639.2374 Temp = 295.1159
	+PotEng = -4040.4965 E_bond = 0.4185 E_angle = 5.0699
	+E_dihed = 0.6322 E_impro = 0.0000 E_vdwl = 751.6828
	+E_coul = 14661.3032 E_long = -19459.6032 Press = -540.9287
	+Volume = 10955.6094
	+SHAKE stats (type/ave/delta) on step 404000
	+ 2 1.09002 6.32069e-07
	+ 4 0.945016 0
	+ 5 1.00002 6.31584e-06
	+ 6 109.47 0.000550777
	+---------------- Step 404000 ----- CPU = 1097.4292 (sec) ----------------
	+TotEng = -3363.7142 KinEng = 659.5637 Temp = 304.4999
	+PotEng = -4023.2778 E_bond = 0.0442 E_angle = 3.8407
	+E_dihed = 0.4261 E_impro = 0.0000 E_vdwl = 766.2439
	+E_coul = 14663.5670 E_long = -19457.3998 Press = -9.3863
	+Volume = 10992.4457
	+SHAKE stats (type/ave/delta) on step 405000
	+ 2 1.09009 3.04236e-07
	+ 4 0.945079 0
	+ 5 1.00008 3.77345e-06
	+ 6 109.47 0.000359307
	+---------------- Step 405000 ----- CPU = 1100.0572 (sec) ----------------
	+TotEng = -3403.2517 KinEng = 635.3275 Temp = 293.3108
	+PotEng = -4038.5792 E_bond = 1.4154 E_angle = 3.7594
	+E_dihed = 0.1595 E_impro = 0.0000 E_vdwl = 764.8157
	+E_coul = 14648.9440 E_long = -19457.6732 Press = -442.5040
	+Volume = 11033.3848
	+SHAKE stats (type/ave/delta) on step 406000
	+ 2 1.09005 1.7731e-06
	+ 4 0.945041 0
	+ 5 1.00004 4.40919e-06
	+ 6 109.47 0.000599236
	+---------------- Step 406000 ----- CPU = 1102.6852 (sec) ----------------
	+TotEng = -3383.6161 KinEng = 649.9418 Temp = 300.0578
	+PotEng = -4033.5579 E_bond = 0.4743 E_angle = 3.6868
	+E_dihed = 0.4624 E_impro = 0.0000 E_vdwl = 817.9267
	+E_coul = 14602.7139 E_long = -19458.8221 Press = 1081.9330
	+Volume = 10815.2195
	+SHAKE stats (type/ave/delta) on step 407000
	+ 2 1.09008 1.01657e-08
	+ 4 0.945065 0
	+ 5 1.00007 3.76444e-06
	+ 6 109.47 0.000372816
	+---------------- Step 407000 ----- CPU = 1105.3764 (sec) ----------------
	+TotEng = -3413.2125 KinEng = 655.8914 Temp = 302.8045
	+PotEng = -4069.1039 E_bond = 0.4518 E_angle = 2.9189
	+E_dihed = 0.1990 E_impro = 0.0000 E_vdwl = 783.3186
	+E_coul = 14602.3829 E_long = -19458.3750 Press = 348.2437
	+Volume = 10866.4416
	+SHAKE stats (type/ave/delta) on step 408000
	+ 2 1.09008 4.57226e-08
	+ 4 0.945067 0
	+ 5 1.00007 3.95424e-06
	+ 6 109.47 0.000369218
	+---------------- Step 408000 ----- CPU = 1107.9937 (sec) ----------------
	+TotEng = -3419.0252 KinEng = 617.6376 Temp = 285.1440
	+PotEng = -4036.6629 E_bond = 0.1338 E_angle = 5.6320
	+E_dihed = 0.9862 E_impro = 0.0000 E_vdwl = 727.4111
	+E_coul = 14688.5222 E_long = -19459.3482 Press = -1443.4192
	+Volume = 11245.2527
	+SHAKE stats (type/ave/delta) on step 409000
	+ 2 1.09011 1.13241e-06
	+ 4 0.945094 0
	+ 5 1.0001 6.20234e-06
	+ 6 109.47 0.000603942
	+---------------- Step 409000 ----- CPU = 1110.6242 (sec) ----------------
	+TotEng = -3396.2407 KinEng = 627.3505 Temp = 289.6281
	+PotEng = -4023.5912 E_bond = 0.1506 E_angle = 4.5930
	+E_dihed = 1.5274 E_impro = 0.0000 E_vdwl = 723.8981
	+E_coul = 14708.1429 E_long = -19461.9031 Press = -1248.6783
	+Volume = 11244.2678
	+SHAKE stats (type/ave/delta) on step 410000
	+ 2 1.09005 2.74878e-07
	+ 4 0.945044 1.55431e-15
	+ 5 1.00005 4.09312e-06
	+ 6 109.47 0.00042162
	+---------------- Step 410000 ----- CPU = 1113.2526 (sec) ----------------
	+TotEng = -3338.1463 KinEng = 667.6865 Temp = 308.2500
	+PotEng = -4005.8328 E_bond = 0.5701 E_angle = 5.8969
	+E_dihed = 1.4542 E_impro = 0.0000 E_vdwl = 753.5213
	+E_coul = 14692.1362 E_long = -19459.4116 Press = 446.1777
	+Volume = 10726.8920
	+SHAKE stats (type/ave/delta) on step 411000
	+ 2 1.09006 3.1532e-06
	+ 4 0.945054 0
	+ 5 1.00006 8.26356e-06
	+ 6 109.47 0.000614803
	+---------------- Step 411000 ----- CPU = 1115.9058 (sec) ----------------
	+TotEng = -3347.4607 KinEng = 617.1957 Temp = 284.9400
	+PotEng = -3964.6564 E_bond = 1.3773 E_angle = 6.6315
	+E_dihed = 0.5039 E_impro = 0.0000 E_vdwl = 767.5996
	+E_coul = 14716.2154 E_long = -19456.9840 Press = 768.8275
	+Volume = 10885.1250
	+SHAKE stats (type/ave/delta) on step 412000
	+ 2 1.08996 7.0283e-06
	+ 4 0.944972 0
	+ 5 0.999968 1.47897e-05
	+ 6 109.47 0.00101222
	+---------------- Step 412000 ----- CPU = 1118.5552 (sec) ----------------
	+TotEng = -3358.0157 KinEng = 659.6362 Temp = 304.5334
	+PotEng = -4017.6519 E_bond = 0.8774 E_angle = 9.1682
	+E_dihed = 0.3545 E_impro = 0.0000 E_vdwl = 754.6942
	+E_coul = 14675.8318 E_long = -19458.5781 Press = -311.1462
	+Volume = 10999.4064
	+SHAKE stats (type/ave/delta) on step 413000
	+ 2 1.08993 1.96395e-06
	+ 4 0.944938 0
	+ 5 0.999939 6.87463e-06
	+ 6 109.47 0.000754879
	+---------------- Step 413000 ----- CPU = 1121.4588 (sec) ----------------
	+TotEng = -3434.1085 KinEng = 654.2670 Temp = 302.0546
	+PotEng = -4088.3755 E_bond = 0.1557 E_angle = 1.9165
	+E_dihed = 1.6546 E_impro = 0.0000 E_vdwl = 762.4224
	+E_coul = 14606.8211 E_long = -19461.3457 Press = -326.5846
	+Volume = 10892.2093
	+SHAKE stats (type/ave/delta) on step 414000
	+ 2 1.09012 2.13626e-07
	+ 4 0.945104 0
	+ 5 1.00011 3.92204e-06
	+ 6 109.47 0.000394333
	+---------------- Step 414000 ----- CPU = 1124.2456 (sec) ----------------
	+TotEng = -3412.7716 KinEng = 670.7685 Temp = 309.6728
	+PotEng = -4083.5400 E_bond = 0.1406 E_angle = 5.4945
	+E_dihed = 0.7024 E_impro = 0.0000 E_vdwl = 768.8777
	+E_coul = 14598.5111 E_long = -19457.2664 Press = -384.3654
	+Volume = 10882.2471
	+SHAKE stats (type/ave/delta) on step 415000
	+ 2 1.08999 2.35123e-07
	+ 4 0.944995 0
	+ 5 0.999995 4.14209e-06
	+ 6 109.47 0.000377726
	+---------------- Step 415000 ----- CPU = 1127.0083 (sec) ----------------
	+TotEng = -3357.8094 KinEng = 684.2102 Temp = 315.8784
	+PotEng = -4042.0195 E_bond = 0.0922 E_angle = 8.4607
	+E_dihed = 0.9494 E_impro = 0.0000 E_vdwl = 753.1601
	+E_coul = 14652.6815 E_long = -19457.3635 Press = -773.1809
	+Volume = 11318.6144
	+SHAKE stats (type/ave/delta) on step 416000
	+ 2 1.09006 1.95921e-07
	+ 4 0.945053 0
	+ 5 1.00006 4.22833e-06
	+ 6 109.47 0.000400053
	+---------------- Step 416000 ----- CPU = 1129.7663 (sec) ----------------
	+TotEng = -3346.6121 KinEng = 661.6817 Temp = 305.4777
	+PotEng = -4008.2938 E_bond = 0.0745 E_angle = 8.2730
	+E_dihed = 0.9406 E_impro = 0.0000 E_vdwl = 759.5602
	+E_coul = 14683.0969 E_long = -19460.2390 Press = -315.8560
	+Volume = 11019.2115
	+SHAKE stats (type/ave/delta) on step 417000
	+ 2 1.09004 7.98e-07
	+ 4 0.945038 0
	+ 5 1.00004 5.31259e-06
	+ 6 109.47 0.000495063
	+---------------- Step 417000 ----- CPU = 1132.5517 (sec) ----------------
	+TotEng = -3349.7992 KinEng = 647.2841 Temp = 298.8308
	+PotEng = -3997.0833 E_bond = 0.3352 E_angle = 4.7582
	+E_dihed = 0.9635 E_impro = 0.0000 E_vdwl = 753.9050
	+E_coul = 14699.7212 E_long = -19456.7663 Press = -155.5025
	+Volume = 10923.1130
	+SHAKE stats (type/ave/delta) on step 418000
	+ 2 1.0899 3.8179e-06
	+ 4 0.944909 0
	+ 5 0.999905 6.95091e-06
	+ 6 109.47 0.000666797
	+---------------- Step 418000 ----- CPU = 1135.3270 (sec) ----------------
	+TotEng = -3358.7201 KinEng = 687.5910 Temp = 317.4392
	+PotEng = -4046.3111 E_bond = 0.5418 E_angle = 3.3756
	+E_dihed = 1.0006 E_impro = 0.0000 E_vdwl = 770.7116
	+E_coul = 14636.5600 E_long = -19458.5006 Press = -122.4488
	+Volume = 11004.8363
	+SHAKE stats (type/ave/delta) on step 419000
	+ 2 1.08997 3.83501e-07
	+ 4 0.944978 0
	+ 5 0.999977 3.60045e-06
	+ 6 109.47 0.000347866
	+---------------- Step 419000 ----- CPU = 1138.1282 (sec) ----------------
	+TotEng = -3394.6608 KinEng = 635.7885 Temp = 293.5237
	+PotEng = -4030.4493 E_bond = 0.4858 E_angle = 2.5102
	+E_dihed = 0.2930 E_impro = 0.0000 E_vdwl = 729.6375
	+E_coul = 14694.4116 E_long = -19457.7874 Press = -667.6348
	+Volume = 10907.8248
	+SHAKE stats (type/ave/delta) on step 420000
	+ 2 1.08995 9.70391e-07
	+ 4 0.944955 0
	+ 5 0.999953 3.79536e-06
	+ 6 109.47 0.000395728
	+---------------- Step 420000 ----- CPU = 1140.9746 (sec) ----------------
	+TotEng = -3409.4399 KinEng = 632.5371 Temp = 292.0226
	+PotEng = -4041.9771 E_bond = 0.2162 E_angle = 5.3683
	+E_dihed = 0.6659 E_impro = 0.0000 E_vdwl = 752.3713
	+E_coul = 14656.4590 E_long = -19457.0577 Press = -417.4324
	+Volume = 10940.6840
	+SHAKE stats (type/ave/delta) on step 421000
	+ 2 1.08989 9.16843e-07
	+ 4 0.944902 0
	+ 5 0.999897 5.68113e-06
	+ 6 109.47 0.00051764
	+---------------- Step 421000 ----- CPU = 1143.8261 (sec) ----------------
	+TotEng = -3368.2470 KinEng = 635.5205 Temp = 293.3999
	+PotEng = -4003.7674 E_bond = 1.8027 E_angle = 6.6889
	+E_dihed = 0.9689 E_impro = 0.0000 E_vdwl = 773.0844
	+E_coul = 14672.2452 E_long = -19458.5575 Press = 36.9390
	+Volume = 11016.6261
	+SHAKE stats (type/ave/delta) on step 422000
	+ 2 1.09007 1.87967e-06
	+ 4 0.945058 0
	+ 5 1.00006 5.63699e-06
	+ 6 109.47 0.000547836
	+---------------- Step 422000 ----- CPU = 1146.6190 (sec) ----------------
	+TotEng = -3426.7759 KinEng = 643.0945 Temp = 296.8966
	+PotEng = -4069.8704 E_bond = 0.6819 E_angle = 4.4639
	+E_dihed = 0.3602 E_impro = 0.0000 E_vdwl = 801.4092
	+E_coul = 14583.2129 E_long = -19459.9984 Press = 290.2475
	+Volume = 10875.2260
	+SHAKE stats (type/ave/delta) on step 423000
	+ 2 1.09003 5.68879e-07
	+ 4 0.945026 0
	+ 5 1.00003 4.59781e-06
	+ 6 109.47 0.00038672
	+---------------- Step 423000 ----- CPU = 1149.3512 (sec) ----------------
	+TotEng = -3337.7637 KinEng = 658.7169 Temp = 304.1090
	+PotEng = -3996.4806 E_bond = 0.0124 E_angle = 3.5720
	+E_dihed = 0.3731 E_impro = 0.0000 E_vdwl = 786.7212
	+E_coul = 14670.9302 E_long = -19458.0895 Press = 1409.6223
	+Volume = 10557.7105
	+SHAKE stats (type/ave/delta) on step 424000
	+ 2 1.09002 8.98396e-07
	+ 4 0.945016 0
	+ 5 1.00002 4.17903e-06
	+ 6 109.47 0.000352218
	+---------------- Step 424000 ----- CPU = 1152.1371 (sec) ----------------
	+TotEng = -3346.1548 KinEng = 659.0755 Temp = 304.2746
	+PotEng = -4005.2303 E_bond = 0.3083 E_angle = 8.1901
	+E_dihed = 0.2654 E_impro = 0.0000 E_vdwl = 697.8789
	+E_coul = 14746.5595 E_long = -19458.4326 Press = -909.9834
	+Volume = 10713.2172
	+SHAKE stats (type/ave/delta) on step 425000
	+ 2 1.09011 2.01757e-06
	+ 4 0.945096 0
	+ 5 1.0001 7.4121e-06
	+ 6 109.47 0.000536225
	+---------------- Step 425000 ----- CPU = 1154.7223 (sec) ----------------
	+TotEng = -3362.7479 KinEng = 663.1007 Temp = 306.1328
	+PotEng = -4025.8486 E_bond = 0.5431 E_angle = 5.1892
	+E_dihed = 0.6941 E_impro = 0.0000 E_vdwl = 799.3012
	+E_coul = 14628.5048 E_long = -19460.0810 Press = 970.4581
	+Volume = 10744.2655
	+SHAKE stats (type/ave/delta) on step 426000
	+ 2 1.09002 1.30037e-06
	+ 4 0.945015 0
	+ 5 1.00002 4.697e-06
	+ 6 109.47 0.000504904
	+---------------- Step 426000 ----- CPU = 1157.3760 (sec) ----------------
	+TotEng = -3369.7765 KinEng = 640.4485 Temp = 295.6751
	+PotEng = -4010.2250 E_bond = 0.7308 E_angle = 2.8217
	+E_dihed = 1.3827 E_impro = 0.0000 E_vdwl = 755.6706
	+E_coul = 14687.2377 E_long = -19458.0685 Press = -5.3070
	+Volume = 10835.8989
	+SHAKE stats (type/ave/delta) on step 427000
	+ 2 1.08997 3.32e-06
	+ 4 0.944981 0
	+ 5 0.999977 1.32413e-05
	+ 6 109.47 0.000710895
	+---------------- Step 427000 ----- CPU = 1160.1278 (sec) ----------------
	+TotEng = -3402.5297 KinEng = 654.8192 Temp = 302.3095
	+PotEng = -4057.3489 E_bond = 0.3584 E_angle = 5.1313
	+E_dihed = 0.2814 E_impro = 0.0000 E_vdwl = 745.0826
	+E_coul = 14649.9261 E_long = -19458.1286 Press = -543.2477
	+Volume = 11081.4530
	+SHAKE stats (type/ave/delta) on step 428000
	+ 2 1.09005 2.19344e-06
	+ 4 0.945043 0
	+ 5 1.00005 3.72689e-06
	+ 6 109.47 0.000421869
	+---------------- Step 428000 ----- CPU = 1162.7488 (sec) ----------------
	+TotEng = -3379.7260 KinEng = 646.5081 Temp = 298.4726
	+PotEng = -4026.2341 E_bond = 2.0723 E_angle = 5.0026
	+E_dihed = 0.6770 E_impro = 0.0000 E_vdwl = 784.1064
	+E_coul = 14643.5401 E_long = -19461.6326 Press = 31.2548
	+Volume = 11086.0849
	+SHAKE stats (type/ave/delta) on step 429000
	+ 2 1.08999 1.00115e-06
	+ 4 0.944993 0
	+ 5 0.999994 4.51792e-06
	+ 6 109.47 0.000449182
	+---------------- Step 429000 ----- CPU = 1165.2680 (sec) ----------------
	+TotEng = -3347.3037 KinEng = 689.7331 Temp = 318.4282
	+PotEng = -4037.0368 E_bond = 0.1234 E_angle = 3.8176
	+E_dihed = 1.2110 E_impro = 0.0000 E_vdwl = 792.3384
	+E_coul = 14623.9150 E_long = -19458.4422 Press = 760.0805
	+Volume = 10855.3384
	+SHAKE stats (type/ave/delta) on step 430000
	+ 2 1.09007 2.22526e-06
	+ 4 0.94506 1.44329e-15
	+ 5 1.00006 5.71232e-06
	+ 6 109.47 0.000472323
	+---------------- Step 430000 ----- CPU = 1167.8347 (sec) ----------------
	+TotEng = -3429.7990 KinEng = 653.1941 Temp = 301.5593
	+PotEng = -4082.9931 E_bond = 0.5855 E_angle = 3.0434
	+E_dihed = 0.6418 E_impro = 0.0000 E_vdwl = 819.7652
	+E_coul = 14551.1632 E_long = -19458.1922 Press = 1251.4494
	+Volume = 10685.1289
	+SHAKE stats (type/ave/delta) on step 431000
	+ 2 1.09008 4.58636e-07
	+ 4 0.945067 0
	+ 5 1.00007 5.55172e-06
	+ 6 109.47 0.000398438
	+---------------- Step 431000 ----- CPU = 1170.5716 (sec) ----------------
	+TotEng = -3407.4942 KinEng = 636.6666 Temp = 293.9291
	+PotEng = -4044.1607 E_bond = 0.2337 E_angle = 3.4206
	+E_dihed = 1.4497 E_impro = 0.0000 E_vdwl = 742.9550
	+E_coul = 14666.6654 E_long = -19458.8851 Press = -489.1202
	+Volume = 10811.8701
	+SHAKE stats (type/ave/delta) on step 432000
	+ 2 1.08998 1.54172e-06
	+ 4 0.944984 0
	+ 5 0.999984 5.71877e-06
	+ 6 109.47 0.000440987
	+---------------- Step 432000 ----- CPU = 1173.4963 (sec) ----------------
	+TotEng = -3462.2685 KinEng = 652.7596 Temp = 301.3587
	+PotEng = -4115.0282 E_bond = 0.2753 E_angle = 5.3179
	+E_dihed = 0.4216 E_impro = 0.0000 E_vdwl = 812.7212
	+E_coul = 14526.5083 E_long = -19460.2725 Press = -13.3747
	+Volume = 10873.2488
	+SHAKE stats (type/ave/delta) on step 433000
	+ 2 1.09006 7.67791e-06
	+ 4 0.94505 0
	+ 5 1.00005 1.3114e-05
	+ 6 109.47 0.00105674
	+---------------- Step 433000 ----- CPU = 1176.3721 (sec) ----------------
	+TotEng = -3367.6504 KinEng = 650.4053 Temp = 300.2718
	+PotEng = -4018.0557 E_bond = 0.6557 E_angle = 4.2830
	+E_dihed = 1.2185 E_impro = 0.0000 E_vdwl = 746.0900
	+E_coul = 14689.3014 E_long = -19459.6043 Press = -333.7766
	+Volume = 11001.1692
	+SHAKE stats (type/ave/delta) on step 434000
	+ 2 1.09003 1.35175e-07
	+ 4 0.945024 0
	+ 5 1.00003 4.08948e-06
	+ 6 109.47 0.000369835
	+---------------- Step 434000 ----- CPU = 1179.1742 (sec) ----------------
	+TotEng = -3384.4933 KinEng = 662.6811 Temp = 305.9391
	+PotEng = -4047.1744 E_bond = 0.2795 E_angle = 5.3325
	+E_dihed = 1.8358 E_impro = 0.0000 E_vdwl = 735.1222
	+E_coul = 14672.5063 E_long = -19462.2508 Press = -775.3986
	+Volume = 10999.0288
	+SHAKE stats (type/ave/delta) on step 435000
	+ 2 1.08996 5.22698e-07
	+ 4 0.944965 0
	+ 5 0.999963 3.51602e-06
	+ 6 109.47 0.000396736
	+---------------- Step 435000 ----- CPU = 1181.9649 (sec) ----------------
	+TotEng = -3410.0235 KinEng = 635.5645 Temp = 293.4203
	+PotEng = -4045.5880 E_bond = 1.7883 E_angle = 2.6592
	+E_dihed = 2.7509 E_impro = 0.0000 E_vdwl = 759.3429
	+E_coul = 14645.4234 E_long = -19457.5528 Press = -260.5230
	+Volume = 10905.0237
	+SHAKE stats (type/ave/delta) on step 436000
	+ 2 1.09002 1.63665e-06
	+ 4 0.945014 0
	+ 5 1.00002 7.18971e-06
	+ 6 109.47 0.000649989
	+---------------- Step 436000 ----- CPU = 1185.2927 (sec) ----------------
	+TotEng = -3383.0342 KinEng = 666.6192 Temp = 307.7572
	+PotEng = -4049.6534 E_bond = 0.9445 E_angle = 4.4432
	+E_dihed = 0.5544 E_impro = 0.0000 E_vdwl = 776.4047
	+E_coul = 14628.2223 E_long = -19460.2224 Press = -144.8310
	+Volume = 11013.6671
	+SHAKE stats (type/ave/delta) on step 437000
	+ 2 1.08995 2.74811e-06
	+ 4 0.944954 0
	+ 5 0.999952 7.32318e-06
	+ 6 109.47 0.000597924
	+---------------- Step 437000 ----- CPU = 1188.0084 (sec) ----------------
	+TotEng = -3294.2612 KinEng = 666.1091 Temp = 307.5217
	+PotEng = -3960.3703 E_bond = 0.1402 E_angle = 4.9751
	+E_dihed = 2.0260 E_impro = 0.0000 E_vdwl = 730.1162
	+E_coul = 14759.2709 E_long = -19456.8987 Press = -191.7882
	+Volume = 11036.9744
	+SHAKE stats (type/ave/delta) on step 438000
	+ 2 1.08995 7.15719e-07
	+ 4 0.944954 0
	+ 5 0.999953 5.30154e-06
	+ 6 109.47 0.000455377
	+---------------- Step 438000 ----- CPU = 1190.8613 (sec) ----------------
	+TotEng = -3327.3318 KinEng = 669.4435 Temp = 309.0611
	+PotEng = -3996.7753 E_bond = 0.4829 E_angle = 2.1460
	+E_dihed = 0.6303 E_impro = 0.0000 E_vdwl = 741.2882
	+E_coul = 14716.1061 E_long = -19457.4289 Press = -537.6350
	+Volume = 11231.1710
	+SHAKE stats (type/ave/delta) on step 439000
	+ 2 1.08989 3.20333e-06
	+ 4 0.944906 0
	+ 5 0.999901 1.06276e-05
	+ 6 109.47 0.000744584
	+---------------- Step 439000 ----- CPU = 1193.6254 (sec) ----------------
	+TotEng = -3435.1601 KinEng = 626.7005 Temp = 289.3280
	+PotEng = -4061.8606 E_bond = 0.4492 E_angle = 2.9259
	+E_dihed = 0.1034 E_impro = 0.0000 E_vdwl = 811.9487
	+E_coul = 14582.3744 E_long = -19459.6621 Press = 562.9680
	+Volume = 10965.9692
	+SHAKE stats (type/ave/delta) on step 440000
	+ 2 1.08987 1.38776e-06
	+ 4 0.944888 0
	+ 5 0.999882 6.94175e-06
	+ 6 109.47 0.000665238
	+---------------- Step 440000 ----- CPU = 1196.3125 (sec) ----------------
	+TotEng = -3364.6929 KinEng = 653.4037 Temp = 301.6561
	+PotEng = -4018.0966 E_bond = 0.4125 E_angle = 1.9423
	+E_dihed = 0.2938 E_impro = 0.0000 E_vdwl = 725.5070
	+E_coul = 14714.8929 E_long = -19461.1450 Press = -761.9617
	+Volume = 10966.3408
	+SHAKE stats (type/ave/delta) on step 441000
	+ 2 1.08991 4.96811e-08
	+ 4 0.944921 0
	+ 5 0.999918 4.14525e-06
	+ 6 109.47 0.00036723
	+---------------- Step 441000 ----- CPU = 1198.9282 (sec) ----------------
	+TotEng = -3383.0814 KinEng = 660.3351 Temp = 304.8561
	+PotEng = -4043.4164 E_bond = 0.0008 E_angle = 3.3211
	+E_dihed = 0.8650 E_impro = 0.0000 E_vdwl = 801.0714
	+E_coul = 14610.2101 E_long = -19458.8848 Press = 631.4095
	+Volume = 10951.7769
	+SHAKE stats (type/ave/delta) on step 442000
	+ 2 1.08998 3.84753e-07
	+ 4 0.944983 0
	+ 5 0.999983 3.74263e-06
	+ 6 109.47 0.00034108
	+---------------- Step 442000 ----- CPU = 1201.6213 (sec) ----------------
	+TotEng = -3359.8665 KinEng = 660.0445 Temp = 304.7219
	+PotEng = -4019.9111 E_bond = 0.6170 E_angle = 3.8743
	+E_dihed = 0.4275 E_impro = 0.0000 E_vdwl = 747.1068
	+E_coul = 14686.8204 E_long = -19458.7570 Press = -684.0001
	+Volume = 11109.7803
	+SHAKE stats (type/ave/delta) on step 443000
	+ 2 1.08999 2.01454e-06
	+ 4 0.944993 0
	+ 5 0.999993 9.80418e-06
	+ 6 109.47 0.000896054
	+---------------- Step 443000 ----- CPU = 1204.2062 (sec) ----------------
	+TotEng = -3408.2223 KinEng = 643.4471 Temp = 297.0594
	+PotEng = -4051.6694 E_bond = 1.5996 E_angle = 4.0234
	+E_dihed = 0.6121 E_impro = 0.0000 E_vdwl = 799.5321
	+E_coul = 14602.0788 E_long = -19459.5154 Press = 533.4707
	+Volume = 10931.9411
	+SHAKE stats (type/ave/delta) on step 444000
	+ 2 1.09004 1.06358e-07
	+ 4 0.945033 0
	+ 5 1.00004 3.78231e-06
	+ 6 109.47 0.00033963
	+---------------- Step 444000 ----- CPU = 1206.8596 (sec) ----------------
	+TotEng = -3418.7043 KinEng = 632.2371 Temp = 291.8841
	+PotEng = -4050.9414 E_bond = 0.0877 E_angle = 3.2631
	+E_dihed = 0.9191 E_impro = 0.0000 E_vdwl = 796.9118
	+E_coul = 14608.2839 E_long = -19460.4071 Press = 382.6701
	+Volume = 10959.4594
	+SHAKE stats (type/ave/delta) on step 445000
	+ 2 1.08994 4.89421e-07
	+ 4 0.944948 1.66533e-15
	+ 5 0.999946 3.60527e-06
	+ 6 109.47 0.000364557
	+---------------- Step 445000 ----- CPU = 1209.5601 (sec) ----------------
	+TotEng = -3352.7209 KinEng = 650.2416 Temp = 300.1962
	+PotEng = -4002.9625 E_bond = 0.0892 E_angle = 2.5222
	+E_dihed = 0.5126 E_impro = 0.0000 E_vdwl = 759.1185
	+E_coul = 14693.3211 E_long = -19458.5262 Press = 106.1140
	+Volume = 10943.4026
	+SHAKE stats (type/ave/delta) on step 446000
	+ 2 1.08989 2.48053e-06
	+ 4 0.944905 7.77156e-16
	+ 5 0.999902 1.07776e-05
	+ 6 109.47 0.000705305
	+---------------- Step 446000 ----- CPU = 1212.1395 (sec) ----------------
	+TotEng = -3357.0404 KinEng = 661.9981 Temp = 305.6238
	+PotEng = -4019.0384 E_bond = 0.0046 E_angle = 2.6171
	+E_dihed = 0.1944 E_impro = 0.0000 E_vdwl = 775.1609
	+E_coul = 14661.8668 E_long = -19458.8822 Press = 601.7381
	+Volume = 10834.4311
	+SHAKE stats (type/ave/delta) on step 447000
	+ 2 1.09003 2.52669e-06
	+ 4 0.945024 0
	+ 5 1.00003 9.75669e-06
	+ 6 109.47 0.0010525
	+---------------- Step 447000 ----- CPU = 1214.8442 (sec) ----------------
	+TotEng = -3452.5027 KinEng = 622.1051 Temp = 287.2065
	+PotEng = -4074.6078 E_bond = 0.0182 E_angle = 3.5599
	+E_dihed = 0.5266 E_impro = 0.0000 E_vdwl = 764.6120
	+E_coul = 14612.3554 E_long = -19455.6799 Press = -336.0035
	+Volume = 10881.2491
	+SHAKE stats (type/ave/delta) on step 448000
	+ 2 1.08996 3.73408e-07
	+ 4 0.944964 0
	+ 5 0.999963 4.43707e-06
	+ 6 109.47 0.000436113
	+---------------- Step 448000 ----- CPU = 1217.4746 (sec) ----------------
	+TotEng = -3394.0654 KinEng = 645.7602 Temp = 298.1273
	+PotEng = -4039.8256 E_bond = 0.2524 E_angle = 4.3417
	+E_dihed = 0.6002 E_impro = 0.0000 E_vdwl = 782.6699
	+E_coul = 14629.4728 E_long = -19457.1626 Press = 249.9868
	+Volume = 11028.9848
	+SHAKE stats (type/ave/delta) on step 449000
	+ 2 1.08994 3.40964e-07
	+ 4 0.944947 0
	+ 5 0.999945 4.58061e-06
	+ 6 109.47 0.000370051
	+---------------- Step 449000 ----- CPU = 1220.1093 (sec) ----------------
	+TotEng = -3336.8255 KinEng = 669.1605 Temp = 308.9305
	+PotEng = -4005.9860 E_bond = 0.0910 E_angle = 8.0224
	+E_dihed = 0.1500 E_impro = 0.0000 E_vdwl = 828.5524
	+E_coul = 14616.3456 E_long = -19459.1474 Press = 1434.0300
	+Volume = 11045.0259
	+SHAKE stats (type/ave/delta) on step 450000
	+ 2 1.08995 1.4629e-07
	+ 4 0.944959 1.77636e-15
	+ 5 0.999958 4.32454e-06
	+ 6 109.47 0.000376421
	+---------------- Step 450000 ----- CPU = 1222.8465 (sec) ----------------
	+TotEng = -3387.9945 KinEng = 650.8266 Temp = 300.4663
	+PotEng = -4038.8211 E_bond = 0.0366 E_angle = 2.2741
	+E_dihed = 0.2590 E_impro = 0.0000 E_vdwl = 827.9461
	+E_coul = 14589.3444 E_long = -19458.6813 Press = 1309.6437
	+Volume = 10865.5476
	+SHAKE stats (type/ave/delta) on step 451000
	+ 2 1.08998 1.41527e-07
	+ 4 0.944981 0
	+ 5 0.99998 3.7726e-06
	+ 6 109.47 0.000383149
	+---------------- Step 451000 ----- CPU = 1225.4922 (sec) ----------------
	+TotEng = -3477.3053 KinEng = 586.8939 Temp = 270.9505
	+PotEng = -4064.1992 E_bond = 0.2428 E_angle = 2.9268
	+E_dihed = 0.2820 E_impro = 0.0000 E_vdwl = 774.2161
	+E_coul = 14616.3249 E_long = -19458.1918 Press = 320.1110
	+Volume = 10693.5453
	+SHAKE stats (type/ave/delta) on step 452000
	+ 2 1.09005 3.15049e-07
	+ 4 0.945045 0
	+ 5 1.00005 4.7188e-06
	+ 6 109.47 0.000417458
	+---------------- Step 452000 ----- CPU = 1228.1858 (sec) ----------------
	+TotEng = -3373.6226 KinEng = 632.5254 Temp = 292.0172
	+PotEng = -4006.1479 E_bond = 0.0964 E_angle = 2.8805
	+E_dihed = 0.6342 E_impro = 0.0000 E_vdwl = 714.6494
	+E_coul = 14734.8094 E_long = -19459.2178 Press = -904.3991
	+Volume = 10991.9880
	+SHAKE stats (type/ave/delta) on step 453000
	+ 2 1.09 4.51617e-06
	+ 4 0.945006 0
	+ 5 1 1.2267e-05
	+ 6 109.47 0.00123322
	+---------------- Step 453000 ----- CPU = 1231.2821 (sec) ----------------
	+TotEng = -3377.6592 KinEng = 635.6697 Temp = 293.4688
	+PotEng = -4013.3290 E_bond = 0.2096 E_angle = 3.5852
	+E_dihed = 0.5617 E_impro = 0.0000 E_vdwl = 788.2272
	+E_coul = 14650.7115 E_long = -19456.6241 Press = 207.9111
	+Volume = 11146.1286
	+SHAKE stats (type/ave/delta) on step 454000
	+ 2 1.09004 1.29093e-07
	+ 4 0.945034 0
	+ 5 1.00004 3.91664e-06
	+ 6 109.47 0.000353134
	+---------------- Step 454000 ----- CPU = 1233.9149 (sec) ----------------
	+TotEng = -3396.3362 KinEng = 657.8228 Temp = 303.6962
	+PotEng = -4054.1590 E_bond = 0.4223 E_angle = 1.2415
	+E_dihed = 1.1120 E_impro = 0.0000 E_vdwl = 803.8953
	+E_coul = 14596.6336 E_long = -19457.4637 Press = 1011.7078
	+Volume = 10650.6620
	+SHAKE stats (type/ave/delta) on step 455000
	+ 2 1.08992 7.02371e-08
	+ 4 0.944931 7.77156e-16
	+ 5 0.999928 3.62972e-06
	+ 6 109.47 0.000373205
	+---------------- Step 455000 ----- CPU = 1236.5892 (sec) ----------------
	+TotEng = -3410.8027 KinEng = 649.1833 Temp = 299.7076
	+PotEng = -4059.9860 E_bond = 0.0446 E_angle = 3.1208
	+E_dihed = 0.0634 E_impro = 0.0000 E_vdwl = 749.1595
	+E_coul = 14647.0003 E_long = -19459.3746 Press = -357.1928
	+Volume = 10756.9102
	+SHAKE stats (type/ave/delta) on step 456000
	+ 2 1.09008 5.36515e-07
	+ 4 0.945067 0
	+ 5 1.00007 4.25219e-06
	+ 6 109.47 0.000384712
	+---------------- Step 456000 ----- CPU = 1239.2006 (sec) ----------------
	+TotEng = -3381.8394 KinEng = 650.6222 Temp = 300.3719
	+PotEng = -4032.4616 E_bond = 0.0650 E_angle = 3.7599
	+E_dihed = 0.1815 E_impro = 0.0000 E_vdwl = 729.4820
	+E_coul = 14692.5239 E_long = -19458.4738 Press = -1100.9095
	+Volume = 11198.8966
	+SHAKE stats (type/ave/delta) on step 457000
	+ 2 1.08994 2.27569e-06
	+ 4 0.944952 0
	+ 5 0.999949 7.27064e-06
	+ 6 109.47 0.000804433
	+---------------- Step 457000 ----- CPU = 1241.7722 (sec) ----------------
	+TotEng = -3394.2711 KinEng = 647.8864 Temp = 299.1089
	+PotEng = -4042.1575 E_bond = 0.1827 E_angle = 3.1316
	+E_dihed = 0.1572 E_impro = 0.0000 E_vdwl = 813.2536
	+E_coul = 14598.2845 E_long = -19457.1672 Press = 1123.5813
	+Volume = 10864.7642
	+SHAKE stats (type/ave/delta) on step 458000
	+ 2 1.09002 1.90434e-06
	+ 4 0.945016 0
	+ 5 1.00002 6.92106e-06
	+ 6 109.47 0.00062438
	+---------------- Step 458000 ----- CPU = 1244.4044 (sec) ----------------
	+TotEng = -3345.8682 KinEng = 680.7326 Temp = 314.2730
	+PotEng = -4026.6008 E_bond = 0.6723 E_angle = 3.3275
	+E_dihed = 0.1020 E_impro = 0.0000 E_vdwl = 823.5218
	+E_coul = 14604.6608 E_long = -19458.8853 Press = 1036.0914
	+Volume = 11059.7687
	+SHAKE stats (type/ave/delta) on step 459000
	+ 2 1.08996 2.02006e-07
	+ 4 0.944969 0
	+ 5 0.999968 3.80421e-06
	+ 6 109.47 0.000377562
	+---------------- Step 459000 ----- CPU = 1247.0134 (sec) ----------------
	+TotEng = -3388.8241 KinEng = 643.6274 Temp = 297.1426
	+PotEng = -4032.4515 E_bond = 0.0465 E_angle = 3.5268
	+E_dihed = 0.1276 E_impro = 0.0000 E_vdwl = 736.1788
	+E_coul = 14685.6812 E_long = -19458.0125 Press = -400.0675
	+Volume = 10908.6392
	+SHAKE stats (type/ave/delta) on step 460000
	+ 2 1.08997 1.76928e-06
	+ 4 0.944977 0
	+ 5 0.999975 1.44486e-05
	+ 6 109.47 0.000763044
	+---------------- Step 460000 ----- CPU = 1249.6659 (sec) ----------------
	+TotEng = -3357.6842 KinEng = 641.8051 Temp = 296.3014
	+PotEng = -3999.4894 E_bond = 0.3432 E_angle = 5.4498
	+E_dihed = 0.6445 E_impro = 0.0000 E_vdwl = 728.9168
	+E_coul = 14722.3234 E_long = -19457.1672 Press = -824.4034
	+Volume = 11140.1383
	+SHAKE stats (type/ave/delta) on step 461000
	+ 2 1.09 1.66566e-06
	+ 4 0.944998 0
	+ 5 0.999999 1.01108e-05
	+ 6 109.47 0.000808825
	+---------------- Step 461000 ----- CPU = 1252.6170 (sec) ----------------
	+TotEng = -3404.0710 KinEng = 650.9741 Temp = 300.5344
	+PotEng = -4055.0451 E_bond = 0.6398 E_angle = 3.8030
	+E_dihed = 0.9943 E_impro = 0.0000 E_vdwl = 753.2035
	+E_coul = 14642.3018 E_long = -19455.9875 Press = -517.8657
	+Volume = 10812.6454
	+SHAKE stats (type/ave/delta) on step 462000
	+ 2 1.09001 2.93383e-06
	+ 4 0.945006 0
	+ 5 1.00001 6.59573e-06
	+ 6 109.47 0.000609487
	+---------------- Step 462000 ----- CPU = 1255.5392 (sec) ----------------
	+TotEng = -3380.0868 KinEng = 634.8309 Temp = 293.0816
	+PotEng = -4014.9177 E_bond = 0.0967 E_angle = 5.0823
	+E_dihed = 0.8161 E_impro = 0.0000 E_vdwl = 714.5846
	+E_coul = 14723.6455 E_long = -19459.1429 Press = -1167.9378
	+Volume = 11029.8446
	+SHAKE stats (type/ave/delta) on step 463000
	+ 2 1.0901 4.74124e-07
	+ 4 0.945086 0
	+ 5 1.00009 5.03771e-06
	+ 6 109.47 0.000499501
	+---------------- Step 463000 ----- CPU = 1258.4109 (sec) ----------------
	+TotEng = -3418.9329 KinEng = 627.1032 Temp = 289.5140
	+PotEng = -4046.0361 E_bond = 0.5425 E_angle = 4.4723
	+E_dihed = 0.1142 E_impro = 0.0000 E_vdwl = 721.6032
	+E_coul = 14687.0097 E_long = -19459.7780 Press = -886.5356
	+Volume = 10893.3274
	+SHAKE stats (type/ave/delta) on step 464000
	+ 2 1.09008 4.38819e-07
	+ 4 0.945066 0
	+ 5 1.00007 4.19447e-06
	+ 6 109.47 0.000460456
	+---------------- Step 464000 ----- CPU = 1261.3341 (sec) ----------------
	+TotEng = -3425.0903 KinEng = 631.1807 Temp = 291.3964
	+PotEng = -4056.2710 E_bond = 0.6455 E_angle = 5.6756
	+E_dihed = 0.8117 E_impro = 0.0000 E_vdwl = 791.8043
	+E_coul = 14602.6621 E_long = -19457.8701 Press = 458.4465
	+Volume = 10881.0495
	+SHAKE stats (type/ave/delta) on step 465000
	+ 2 1.09021 4.71e-06
	+ 4 0.945187 0
	+ 5 1.0002 1.51984e-05
	+ 6 109.47 0.00101599
	+---------------- Step 465000 ----- CPU = 1264.0633 (sec) ----------------
	+TotEng = -3347.7456 KinEng = 675.7116 Temp = 311.9549
	+PotEng = -4023.4571 E_bond = 0.0891 E_angle = 2.9214
	+E_dihed = 0.2519 E_impro = 0.0000 E_vdwl = 838.2887
	+E_coul = 14597.0239 E_long = -19462.0322 Press = 1736.1747
	+Volume = 10756.6692
	+SHAKE stats (type/ave/delta) on step 466000
	+ 2 1.09002 2.17465e-07
	+ 4 0.945018 0
	+ 5 1.00002 4.59823e-06
	+ 6 109.47 0.000400327
	+---------------- Step 466000 ----- CPU = 1266.6962 (sec) ----------------
	+TotEng = -3382.7215 KinEng = 703.8485 Temp = 324.9448
	+PotEng = -4086.5701 E_bond = 1.0095 E_angle = 3.5461
	+E_dihed = 0.3059 E_impro = 0.0000 E_vdwl = 785.5922
	+E_coul = 14581.1449 E_long = -19458.1687 Press = -248.5744
	+Volume = 11022.2643
	+SHAKE stats (type/ave/delta) on step 467000
	+ 2 1.09001 2.18971e-06
	+ 4 0.945005 0
	+ 5 1.00001 7.06001e-06
	+ 6 109.47 0.000609543
	+---------------- Step 467000 ----- CPU = 1269.3240 (sec) ----------------
	+TotEng = -3367.3199 KinEng = 641.4358 Temp = 296.1308
	+PotEng = -4008.7556 E_bond = 0.2479 E_angle = 6.5557
	+E_dihed = 0.1341 E_impro = 0.0000 E_vdwl = 840.2852
	+E_coul = 14602.4789 E_long = -19458.4575 Press = 1761.5268
	+Volume = 10861.0844
	+SHAKE stats (type/ave/delta) on step 468000
	+ 2 1.08998 1.89661e-06
	+ 4 0.944982 0
	+ 5 0.999982 7.99075e-06
	+ 6 109.47 0.000622624
	+---------------- Step 468000 ----- CPU = 1272.0493 (sec) ----------------
	+TotEng = -3376.4906 KinEng = 661.0403 Temp = 305.1816
	+PotEng = -4037.5309 E_bond = 0.0250 E_angle = 4.4876
	+E_dihed = 0.1321 E_impro = 0.0000 E_vdwl = 708.8755
	+E_coul = 14705.4284 E_long = -19456.4795 Press = -1191.0888
	+Volume = 10962.4160
	+SHAKE stats (type/ave/delta) on step 469000
	+ 2 1.08995 8.40535e-07
	+ 4 0.944957 0
	+ 5 0.999956 4.5678e-06
	+ 6 109.47 0.000423607
	+---------------- Step 469000 ----- CPU = 1274.7780 (sec) ----------------
	+TotEng = -3426.5148 KinEng = 621.2707 Temp = 286.8213
	+PotEng = -4047.7855 E_bond = 1.6715 E_angle = 5.5156
	+E_dihed = 0.5079 E_impro = 0.0000 E_vdwl = 808.0633
	+E_coul = 14594.3359 E_long = -19457.8796 Press = 375.2119
	+Volume = 10856.8793
	+SHAKE stats (type/ave/delta) on step 470000
	+ 2 1.09013 5.9698e-07
	+ 4 0.945114 0
	+ 5 1.00012 4.67048e-06
	+ 6 109.47 0.000411456
	+---------------- Step 470000 ----- CPU = 1277.4362 (sec) ----------------
	+TotEng = -3424.0450 KinEng = 668.1154 Temp = 308.4480
	+PotEng = -4092.1604 E_bond = 0.0856 E_angle = 5.5003
	+E_dihed = 0.2270 E_impro = 0.0000 E_vdwl = 854.0121
	+E_coul = 14507.2509 E_long = -19459.2362 Press = 1527.2344
	+Volume = 10758.0520
	+SHAKE stats (type/ave/delta) on step 471000
	+ 2 1.09008 3.17708e-06
	+ 4 0.945067 0
	+ 5 1.00007 1.23824e-05
	+ 6 109.47 0.00116005
	+---------------- Step 471000 ----- CPU = 1280.0511 (sec) ----------------
	+TotEng = -3377.3067 KinEng = 632.1262 Temp = 291.8329
	+PotEng = -4009.4330 E_bond = 0.3566 E_angle = 3.1397
	+E_dihed = 0.6799 E_impro = 0.0000 E_vdwl = 761.2219
	+E_coul = 14684.8623 E_long = -19459.6933 Press = -365.3549
	+Volume = 11247.5575
	+SHAKE stats (type/ave/delta) on step 472000
	+ 2 1.08985 3.8551e-07
	+ 4 0.944871 0
	+ 5 0.999865 7.99294e-06
	+ 6 109.47 0.000752458
	+---------------- Step 472000 ----- CPU = 1282.6899 (sec) ----------------
	+TotEng = -3366.5745 KinEng = 646.8495 Temp = 298.6302
	+PotEng = -4013.4240 E_bond = 0.1045 E_angle = 5.6653
	+E_dihed = 0.0705 E_impro = 0.0000 E_vdwl = 812.2844
	+E_coul = 14624.4398 E_long = -19455.9886 Press = 801.0393
	+Volume = 11069.9500
	+SHAKE stats (type/ave/delta) on step 473000
	+ 2 1.09007 1.40661e-06
	+ 4 0.945064 0
	+ 5 1.00007 5.40404e-06
	+ 6 109.47 0.00047422
	+---------------- Step 473000 ----- CPU = 1285.3487 (sec) ----------------
	+TotEng = -3486.6236 KinEng = 628.8096 Temp = 290.3017
	+PotEng = -4115.4332 E_bond = 0.1282 E_angle = 2.9754
	+E_dihed = 0.5022 E_impro = 0.0000 E_vdwl = 806.6082
	+E_coul = 14533.8169 E_long = -19459.4640 Press = 182.6232
	+Volume = 10748.3733
	+SHAKE stats (type/ave/delta) on step 474000
	+ 2 1.08993 2.25817e-07
	+ 4 0.944942 0
	+ 5 0.999939 4.75382e-06
	+ 6 109.47 0.000373985
	+---------------- Step 474000 ----- CPU = 1288.2613 (sec) ----------------
	+TotEng = -3408.9179 KinEng = 632.9867 Temp = 292.2302
	+PotEng = -4041.9046 E_bond = 0.3515 E_angle = 2.1044
	+E_dihed = 1.0598 E_impro = 0.0000 E_vdwl = 749.0678
	+E_coul = 14666.3251 E_long = -19460.8131 Press = -548.2297
	+Volume = 10965.2213
	+SHAKE stats (type/ave/delta) on step 475000
	+ 2 1.09001 7.21494e-07
	+ 4 0.945013 0
	+ 5 1.00001 5.00312e-06
	+ 6 109.47 0.000521878
	+---------------- Step 475000 ----- CPU = 1291.2013 (sec) ----------------
	+TotEng = -3407.8933 KinEng = 620.0320 Temp = 286.2494
	+PotEng = -4027.9252 E_bond = 1.3197 E_angle = 1.6549
	+E_dihed = 0.1956 E_impro = 0.0000 E_vdwl = 778.7577
	+E_coul = 14646.3237 E_long = -19456.1769 Press = 107.1615
	+Volume = 11003.1760
	+SHAKE stats (type/ave/delta) on step 476000
	+ 2 1.09 2.27364e-07
	+ 4 0.944999 0
	+ 5 1 4.04566e-06
	+ 6 109.47 0.000367349
	+---------------- Step 476000 ----- CPU = 1294.1040 (sec) ----------------
	+TotEng = -3395.3953 KinEng = 665.7902 Temp = 307.3745
	+PotEng = -4061.1855 E_bond = 0.2120 E_angle = 2.5212
	+E_dihed = 0.0818 E_impro = 0.0000 E_vdwl = 803.3487
	+E_coul = 14593.0926 E_long = -19460.4419 Press = 730.3839
	+Volume = 10911.7699
	+SHAKE stats (type/ave/delta) on step 477000
	+ 2 1.09001 6.20459e-07
	+ 4 0.945004 0
	+ 5 1.00001 5.40572e-06
	+ 6 109.47 0.000430564
	+---------------- Step 477000 ----- CPU = 1296.9012 (sec) ----------------
	+TotEng = -3404.0355 KinEng = 648.8282 Temp = 299.5437
	+PotEng = -4052.8637 E_bond = 1.1324 E_angle = 2.9730
	+E_dihed = 0.0780 E_impro = 0.0000 E_vdwl = 795.0600
	+E_coul = 14607.3696 E_long = -19459.4767 Press = 161.3105
	+Volume = 10957.5894
	+SHAKE stats (type/ave/delta) on step 478000
	+ 2 1.0901 1.03734e-06
	+ 4 0.945091 0
	+ 5 1.0001 9.17707e-06
	+ 6 109.47 0.000610001
	+---------------- Step 478000 ----- CPU = 1299.7444 (sec) ----------------
	+TotEng = -3332.8766 KinEng = 655.8442 Temp = 302.7827
	+PotEng = -3988.7207 E_bond = 0.3343 E_angle = 3.2798
	+E_dihed = 0.4635 E_impro = 0.0000 E_vdwl = 766.0003
	+E_coul = 14697.0674 E_long = -19455.8661 Press = 188.3262
	+Volume = 11000.1528
	+SHAKE stats (type/ave/delta) on step 479000
	+ 2 1.09005 4.46066e-07
	+ 4 0.945044 0
	+ 5 1.00005 4.95686e-06
	+ 6 109.47 0.000467355
	+---------------- Step 479000 ----- CPU = 1302.6530 (sec) ----------------
	+TotEng = -3380.9023 KinEng = 658.5677 Temp = 304.0401
	+PotEng = -4039.4700 E_bond = 0.3007 E_angle = 4.2251
	+E_dihed = 0.1183 E_impro = 0.0000 E_vdwl = 777.5939
	+E_coul = 14635.5193 E_long = -19457.2272 Press = 602.2745
	+Volume = 10852.9647
	+SHAKE stats (type/ave/delta) on step 480000
	+ 2 1.0899 1.56761e-06
	+ 4 0.944915 0
	+ 5 0.999911 9.55401e-06
	+ 6 109.47 0.00103391
	+---------------- Step 480000 ----- CPU = 1305.4841 (sec) ----------------
	+TotEng = -3388.0584 KinEng = 631.5022 Temp = 291.5448
	+PotEng = -4019.5605 E_bond = 0.4833 E_angle = 3.0972
	+E_dihed = 1.7811 E_impro = 0.0000 E_vdwl = 733.3199
	+E_coul = 14700.0661 E_long = -19458.3082 Press = -764.1088
	+Volume = 11089.1736
	+SHAKE stats (type/ave/delta) on step 481000
	+ 2 1.09023 1.07067e-06
	+ 4 0.945201 0
	+ 5 1.00021 5.98747e-06
	+ 6 109.47 0.000562398
	+---------------- Step 481000 ----- CPU = 1308.2929 (sec) ----------------
	+TotEng = -3383.7807 KinEng = 671.1908 Temp = 309.8678
	+PotEng = -4054.9715 E_bond = 0.9066 E_angle = 4.2442
	+E_dihed = 0.5626 E_impro = 0.0000 E_vdwl = 752.7099
	+E_coul = 14645.6273 E_long = -19459.0222 Press = -624.1054
	+Volume = 10926.0467
	+SHAKE stats (type/ave/delta) on step 482000
	+ 2 1.08999 1.53172e-06
	+ 4 0.94499 0
	+ 5 0.999989 1.09812e-05
	+ 6 109.47 0.00119373
	+---------------- Step 482000 ----- CPU = 1311.1451 (sec) ----------------
	+TotEng = -3359.8641 KinEng = 669.4589 Temp = 309.0683
	+PotEng = -4029.3231 E_bond = 1.3058 E_angle = 5.4971
	+E_dihed = 0.6515 E_impro = 0.0000 E_vdwl = 750.7767
	+E_coul = 14672.7629 E_long = -19460.3171 Press = -87.6230
	+Volume = 10772.0525
	+SHAKE stats (type/ave/delta) on step 483000
	+ 2 1.08994 3.17153e-08
	+ 4 0.944947 0
	+ 5 0.999945 3.84823e-06
	+ 6 109.47 0.000365172
	+---------------- Step 483000 ----- CPU = 1313.9526 (sec) ----------------
	+TotEng = -3372.3235 KinEng = 625.0502 Temp = 288.5661
	+PotEng = -3997.3737 E_bond = 0.2959 E_angle = 4.4184
	+E_dihed = 0.9120 E_impro = 0.0000 E_vdwl = 736.8504
	+E_coul = 14719.2540 E_long = -19459.1044 Press = -753.7574
	+Volume = 11192.3332
	+SHAKE stats (type/ave/delta) on step 484000
	+ 2 1.09001 7.21532e-07
	+ 4 0.945007 0
	+ 5 1.00001 4.99613e-06
	+ 6 109.47 0.000430517
	+---------------- Step 484000 ----- CPU = 1316.7361 (sec) ----------------
	+TotEng = -3439.7989 KinEng = 624.7146 Temp = 288.4112
	+PotEng = -4064.5136 E_bond = 0.0734 E_angle = 2.3521
	+E_dihed = 0.0507 E_impro = 0.0000 E_vdwl = 807.7449
	+E_coul = 14586.6661 E_long = -19461.4007 Press = 326.1997
	+Volume = 11011.6582
	+SHAKE stats (type/ave/delta) on step 485000
	+ 2 1.08998 7.40059e-07
	+ 4 0.944984 0
	+ 5 0.999983 6.90623e-06
	+ 6 109.47 0.000440605
	+---------------- Step 485000 ----- CPU = 1319.5975 (sec) ----------------
	+TotEng = -3358.4370 KinEng = 687.4667 Temp = 317.3819
	+PotEng = -4045.9037 E_bond = 0.7910 E_angle = 3.1244
	+E_dihed = 0.1485 E_impro = 0.0000 E_vdwl = 771.4321
	+E_coul = 14636.7802 E_long = -19458.1799 Press = 277.9502
	+Volume = 10824.0000
	+SHAKE stats (type/ave/delta) on step 486000
	+ 2 1.09002 1.08041e-06
	+ 4 0.945011 0
	+ 5 1.00001 9.70631e-06
	+ 6 109.47 0.00103794
	+---------------- Step 486000 ----- CPU = 1322.5256 (sec) ----------------
	+TotEng = -3330.2650 KinEng = 647.9994 Temp = 299.1611
	+PotEng = -3978.2644 E_bond = 1.4469 E_angle = 3.1656
	+E_dihed = 0.1045 E_impro = 0.0000 E_vdwl = 779.9865
	+E_coul = 14691.4314 E_long = -19454.3992 Press = 653.2350
	+Volume = 11075.1375
	+SHAKE stats (type/ave/delta) on step 487000
	+ 2 1.09011 7.01064e-07
	+ 4 0.945094 0
	+ 5 1.0001 7.92511e-06
	+ 6 109.47 0.000624848
	+---------------- Step 487000 ----- CPU = 1325.3486 (sec) ----------------
	+TotEng = -3455.6944 KinEng = 652.9689 Temp = 301.4553
	+PotEng = -4108.6634 E_bond = 0.4770 E_angle = 2.4852
	+E_dihed = 0.1566 E_impro = 0.0000 E_vdwl = 778.4746
	+E_coul = 14570.8939 E_long = -19461.1507 Press = -460.2364
	+Volume = 10952.8766
	+SHAKE stats (type/ave/delta) on step 488000
	+ 2 1.08997 3.96954e-07
	+ 4 0.944978 0
	+ 5 0.999978 4.79336e-06
	+ 6 109.47 0.000440234
	+---------------- Step 488000 ----- CPU = 1328.1232 (sec) ----------------
	+TotEng = -3432.8627 KinEng = 669.2495 Temp = 308.9716
	+PotEng = -4102.1121 E_bond = 0.0670 E_angle = 2.2724
	+E_dihed = 0.5854 E_impro = 0.0000 E_vdwl = 774.4215
	+E_coul = 14580.1724 E_long = -19459.6309 Press = -365.3757
	+Volume = 11011.0350
	+SHAKE stats (type/ave/delta) on step 489000
	+ 2 1.09001 1.04059e-06
	+ 4 0.945006 0
	+ 5 1.00001 5.475e-06
	+ 6 109.47 0.000726336
	+---------------- Step 489000 ----- CPU = 1330.8264 (sec) ----------------
	+TotEng = -3420.3886 KinEng = 643.3953 Temp = 297.0355
	+PotEng = -4063.7839 E_bond = 0.2868 E_angle = 4.9836
	+E_dihed = 0.6709 E_impro = 0.0000 E_vdwl = 757.3263
	+E_coul = 14632.5695 E_long = -19459.6210 Press = -741.3865
	+Volume = 11040.0834
	+SHAKE stats (type/ave/delta) on step 490000
	+ 2 1.09002 4.40373e-07
	+ 4 0.945018 0
	+ 5 1.00002 4.30502e-06
	+ 6 109.47 0.000365395
	+---------------- Step 490000 ----- CPU = 1333.4336 (sec) ----------------
	+TotEng = -3370.1352 KinEng = 660.5565 Temp = 304.9583
	+PotEng = -4030.6917 E_bond = 0.7820 E_angle = 2.5368
	+E_dihed = 1.2703 E_impro = 0.0000 E_vdwl = 780.2931
	+E_coul = 14641.1842 E_long = -19456.7581 Press = 79.4304
	+Volume = 10923.7800
	+SHAKE stats (type/ave/delta) on step 491000
	+ 2 1.09001 2.18052e-07
	+ 4 0.945013 0
	+ 5 1.00001 5.8573e-06
	+ 6 109.47 0.00040447
	+---------------- Step 491000 ----- CPU = 1336.0843 (sec) ----------------
	+TotEng = -3343.8232 KinEng = 677.8022 Temp = 312.9201
	+PotEng = -4021.6254 E_bond = 0.3569 E_angle = 1.1740
	+E_dihed = 0.5112 E_impro = 0.0000 E_vdwl = 837.1107
	+E_coul = 14598.5101 E_long = -19459.2884 Press = 2010.3972
	+Volume = 10770.0882
	+SHAKE stats (type/ave/delta) on step 492000
	+ 2 1.08997 4.28913e-07
	+ 4 0.944977 1.33227e-15
	+ 5 0.999976 6.11991e-06
	+ 6 109.47 0.000494838
	+---------------- Step 492000 ----- CPU = 1338.6490 (sec) ----------------
	+TotEng = -3435.8234 KinEng = 662.2883 Temp = 305.7578
	+PotEng = -4098.1117 E_bond = 0.3071 E_angle = 3.1902
	+E_dihed = 0.0185 E_impro = 0.0000 E_vdwl = 831.8077
	+E_coul = 14524.9146 E_long = -19458.3499 Press = 778.4974
	+Volume = 10964.8776
	+SHAKE stats (type/ave/delta) on step 493000
	+ 2 1.09004 8.679e-07
	+ 4 0.945031 0
	+ 5 1.00003 9.22359e-06
	+ 6 109.47 0.00111649
	+---------------- Step 493000 ----- CPU = 1341.2645 (sec) ----------------
	+TotEng = -3394.0454 KinEng = 642.6944 Temp = 296.7119
	+PotEng = -4036.7398 E_bond = 0.2029 E_angle = 2.1416
	+E_dihed = 1.2312 E_impro = 0.0000 E_vdwl = 753.0131
	+E_coul = 14666.5529 E_long = -19459.8815 Press = -453.3439
	+Volume = 10999.9498
	+SHAKE stats (type/ave/delta) on step 494000
	+ 2 1.08995 2.42726e-07
	+ 4 0.944957 0
	+ 5 0.999956 4.34148e-06
	+ 6 109.47 0.00037799
	+---------------- Step 494000 ----- CPU = 1343.8809 (sec) ----------------
	+TotEng = -3374.6452 KinEng = 661.0176 Temp = 305.1712
	+PotEng = -4035.6628 E_bond = 0.1154 E_angle = 3.9323
	+E_dihed = 0.4296 E_impro = 0.0000 E_vdwl = 774.4050
	+E_coul = 14645.3995 E_long = -19459.9445 Press = -23.8719
	+Volume = 11229.2780
	+SHAKE stats (type/ave/delta) on step 495000
	+ 2 1.08997 2.92247e-06
	+ 4 0.944971 0
	+ 5 0.999971 8.47625e-06
	+ 6 109.47 0.000915156
	+---------------- Step 495000 ----- CPU = 1346.5029 (sec) ----------------
	+TotEng = -3349.9162 KinEng = 666.6233 Temp = 307.7592
	+PotEng = -4016.5395 E_bond = 0.5773 E_angle = 2.9022
	+E_dihed = 1.3104 E_impro = 0.0000 E_vdwl = 713.0553
	+E_coul = 14720.8812 E_long = -19455.2660 Press = -1184.0834
	+Volume = 11065.8492
	+SHAKE stats (type/ave/delta) on step 496000
	+ 2 1.08996 1.12395e-07
	+ 4 0.944962 0
	+ 5 0.99996 3.74595e-06
	+ 6 109.47 0.000384433
	+---------------- Step 496000 ----- CPU = 1349.1295 (sec) ----------------
	+TotEng = -3376.1720 KinEng = 656.5108 Temp = 303.0905
	+PotEng = -4032.6828 E_bond = 0.0004 E_angle = 3.4005
	+E_dihed = 0.3524 E_impro = 0.0000 E_vdwl = 766.1867
	+E_coul = 14656.8543 E_long = -19459.4772 Press = 151.5220
	+Volume = 10885.5286
	+SHAKE stats (type/ave/delta) on step 497000
	+ 2 1.08994 3.58552e-06
	+ 4 0.944945 0
	+ 5 0.999942 1.38608e-05
	+ 6 109.47 0.00127006
	+---------------- Step 497000 ----- CPU = 1351.7379 (sec) ----------------
	+TotEng = -3342.5763 KinEng = 659.5124 Temp = 304.4763
	+PotEng = -4002.0887 E_bond = 0.2786 E_angle = 4.2905
	+E_dihed = 0.1310 E_impro = 0.0000 E_vdwl = 767.0533
	+E_coul = 14684.3979 E_long = -19458.2400 Press = 70.9962
	+Volume = 11020.8267
	+SHAKE stats (type/ave/delta) on step 498000
	+ 2 1.08985 1.31595e-06
	+ 4 0.944866 0
	+ 5 0.999859 6.79046e-06
	+ 6 109.47 0.000630395
	+---------------- Step 498000 ----- CPU = 1354.3347 (sec) ----------------
	+TotEng = -3389.7086 KinEng = 657.8647 Temp = 303.7156
	+PotEng = -4047.5733 E_bond = 0.0709 E_angle = 5.1215
	+E_dihed = 1.1798 E_impro = 0.0000 E_vdwl = 761.7822
	+E_coul = 14641.8891 E_long = -19457.6170 Press = -31.1690
	+Volume = 10771.6594
	+SHAKE stats (type/ave/delta) on step 499000
	+ 2 1.09004 1.41114e-07
	+ 4 0.945036 0
	+ 5 1.00004 3.34228e-06
	+ 6 109.47 0.000383879
	+---------------- Step 499000 ----- CPU = 1356.9690 (sec) ----------------
	+TotEng = -3368.5970 KinEng = 668.9065 Temp = 308.8132
	+PotEng = -4037.5035 E_bond = 0.3189 E_angle = 5.0207
	+E_dihed = 0.2133 E_impro = 0.0000 E_vdwl = 804.9945
	+E_coul = 14610.9865 E_long = -19459.0374 Press = 977.0668
	+Volume = 10807.4750
	+SHAKE stats (type/ave/delta) on step 500000
	+ 2 1.09017 1.1296e-06
	+ 4 0.945145 0
	+ 5 1.00015 7.22137e-06
	+ 6 109.47 0.000594243
	+---------------- Step 500000 ----- CPU = 1359.5842 (sec) ----------------
	+TotEng = -3403.0124 KinEng = 657.6143 Temp = 303.6000
	+PotEng = -4060.6267 E_bond = 0.3784 E_angle = 4.6177
	+E_dihed = 0.9344 E_impro = 0.0000 E_vdwl = 804.8185
	+E_coul = 14588.5608 E_long = -19459.9365 Press = 700.1716
	+Volume = 10763.9561
	+Loop time of 1359.58 on 8 procs for 500000 steps with 1090 atoms
	+
	+Pair time (%) = 680.508 (50.0526)
	+Bond time (%) = 1.84077 (0.135392)
	+Kspce time (%) = 266.496 (19.6013)
	+Neigh time (%) = 97.057 (7.13872)
	+Comm time (%) = 138.393 (10.1791)
	+Outpt time (%) = 0.256223 (0.0188457)
	+Other time (%) = 175.034 (12.8741)
	+
	+FFT time (% of Kspce) = 33.45 (12.5518)
	+FFT Gflps 3d (1d only) = 3.85105 53.1149
	+
	+Nlocal: 136.25 ave 144 max 128 min
	+Histogram: 1 1 0 1 1 1 0 1 0 2
	+Nghost: 4190.62 ave 4215 max 4157 min
	+Histogram: 1 0 0 1 2 1 0 0 0 3
	+Neighs: 49911 ave 58217 max 44721 min
	+Histogram: 2 1 2 0 0 0 1 1 0 1
	+
	+Total # of neighbors = 399288
	+Ave neighs/atom = 366.319
	+Ave special neighs/atom = 2.05872
	+Neighbor list builds = 41270
	+Dangerous builds = 6635
	+
	+write_restart restart.*.lmp
	+PPPM initialization ...
	+ G vector (1/distance) = 0.268029
	+ grid = 12 12 12
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0255888
	+ estimated relative force accuracy = 7.706e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 2197 288
	+write_data data.*.lmp
	+PPPM initialization ...
	+ G vector (1/distance) = 0.268029
	+ grid = 12 12 12
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0255888
	+ estimated relative force accuracy = 7.706e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 2197 288
	diff --git a/examples/USER/fep/CC-CO/fdti01/fdti01.lmp b/examples/USER/fep/CC-CO/fdti01/fdti01.lmp
	new file mode 100644
	index 000000000..6dcce77bc
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/fdti01/fdti01.lmp
	@@ -0,0 +1,22 @@
	+# Time-averaged data for fix fFEP
	+# TimeStep c_cFEP[1] c_cFEP[2]
	+125000 0.00871763 0.985497
	+250000 0.00705519 0.98825
	+375000 0.00568771 0.99052
	+500000 0.00429336 0.992842
	+625000 0.00308675 0.994856
	+750000 0.00169928 0.997181
	+875000 0.000144366 0.999789
	+1000000 -0.00112539 1.00193
	+1125000 -0.0026842 1.00456
	+1250000 -0.00474318 1.00805
	+1375000 -0.00571651 1.0097
	+1500000 -0.0073978 1.01256
	+1625000 -0.00966334 1.01644
	+1750000 -0.011584 1.01972
	+1875000 -0.0148498 1.02535
	+2000000 -0.0192874 1.03307
	+2125000 -0.0257123 1.04433
	+2250000 -0.035944 1.06249
	+2375000 -0.046465 1.08144
	+2500000 -0.0558595 1.09863
	diff --git a/examples/USER/fep/CC-CO/fdti01/in.fdti01.lmp b/examples/USER/fep/CC-CO/fdti01/in.fdti01.lmp
	new file mode 100644
	index 000000000..c27c8d170
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/fdti01/in.fdti01.lmp
	@@ -0,0 +1,142 @@
	+# created by fftool
	+
	+units real
	+boundary p p p
	+
	+atom_style full
	+bond_style harmonic
	+angle_style harmonic
	+dihedral_style opls
	+special_bonds lj/coul 0.0 0.0 0.5
	+
	+read_data data.0.lmp
	+# read_restart restart.*.lmp
	+# reset_timestep 0
	+
	+pair_style hybrid lj/cut/coul/long 10.0 10.0 &
	+ lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
	+pair_modify tail no
	+kspace_style pppm 1.0e-4
	+
	+pair_coeff 1 1 none # C-CO C-CO
	+pair_coeff 1 2 none # C-CO C-D
	+pair_coeff 1 3 none # C-CO H-D
	+pair_coeff 1 4 none # C-CO H-H1
	+pair_coeff 1 5 none # C-CO OHD-
	+pair_coeff 1 6 none # C-CO HOD-
	+pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # C-CO Hw
	+pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # C-CO Ow
	+pair_coeff 2 2 none # C-D C-D
	+pair_coeff 2 3 none # C-D H-D
	+pair_coeff 2 4 none # C-D H-H1
	+pair_coeff 2 5 none # C-D OHD-
	+pair_coeff 2 6 none # C-D HOD-
	+pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # C-D Hw
	+pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 1.0 # C-D Ow
	+pair_coeff 3 3 none # H-D H-D
	+pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 1.0 # H-D H-H1
	+pair_coeff 3 5 none # H-D OHD-
	+pair_coeff 3 6 none # H-D HOD-
	+pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H-D Hw
	+pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow
	+pair_coeff 4 4 none # H-H1 H-H1
	+pair_coeff 4 5 none # H-H1 OHD-
	+pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # H-H1 HOD-
	+pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H-H1 Hw
	+pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H-H1 Ow
	+pair_coeff 5 5 none # OHD- OHD-
	+pair_coeff 5 6 none # OHD- HOD-
	+pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # OHD- Hw
	+pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 0.0 # OHD- Ow
	+pair_coeff 6 6 none # HOD- HOD-
	+pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HOD- Hw
	+pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 0.0 # HOD- Ow
	+pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
	+pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow
	+pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow
	+
	+variable nsteps equal 2500000
	+variable nprint equal ${nsteps}/500
	+variable ndump equal ${nsteps}/100
	+# variable nrestart equal ${nsteps}/10
	+
	+variable temp equal 300.0
	+variable press equal 1.0
	+
	+neighbor 2.0 bin
	+
	+timestep 2.0
	+
	+velocity all create ${temp} 12345
	+
	+thermo_style multi
	+thermo ${nprint}
	+
	+fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
	+
	+fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
	+
	+run 250000
	+reset_timestep 0
	+
	+
	+variable lambda equal ramp(0.0,1.0)
	+variable minusl equal 1.0-v_lambda
	+variable q1 equal 0.145v_lambda-0.180(1.0-v_lambda)
	+variable q2 equal -0.180*(1.0-v_lambda)
	+variable q3 equal 0.060*(1.0-v_lambda)
	+variable q4 equal 0.040v_lambda+0.060(1.0-v_lambda)
	+variable q5 equal -0.683*v_lambda
	+variable q6 equal 0.418*v_lambda
	+
	+fix fADAPT all adapt/fep 125000 &
	+ pair lj/cut/coul/long/soft lambda 23 78 v_minusl &
	+ pair lj/cut/coul/long/soft lambda 3 4 v_minusl &
	+ pair lj/cut/coul/long/soft lambda 4 6 v_lambda &
	+ pair lj/cut/coul/long/soft lambda 56 78 v_lambda &
	+ atom charge 1 v_q1 &
	+ atom charge 2 v_q2 &
	+ atom charge 3 v_q3 &
	+ atom charge 4 v_q4 &
	+ atom charge 5 v_q5 &
	+ atom charge 6 v_q6 &
	+ after yes
	+
	+variable dlambda equal 0.002
	+variable minusdl equal -0.002
	+variable dq1 equal 0.145v_dlambda+0.180v_dlambda
	+variable dq2 equal 0.180*v_dlambda
	+variable dq3 equal -0.060*v_dlambda
	+variable dq4 equal 0.040v_dlambda-0.060v_dlambda
	+variable dq5 equal -0.683*v_dlambda
	+variable dq6 equal 0.418*v_dlambda
	+
	+compute cFEP all fep ${temp} &
	+ pair lj/cut/coul/long/soft lambda 23 78 v_minusdl &
	+ pair lj/cut/coul/long/soft lambda 3 4 v_minusdl &
	+ pair lj/cut/coul/long/soft lambda 4 6 v_dlambda &
	+ pair lj/cut/coul/long/soft lambda 56 78 v_dlambda &
	+ atom charge 1 v_dq1 &
	+ atom charge 2 v_dq2 &
	+ atom charge 3 v_dq3 &
	+ atom charge 4 v_dq4 &
	+ atom charge 5 v_dq5 &
	+ atom charge 6 v_dq6
	+
	+fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fdti01.lmp
	+
	+# compute cRDF all rdf 100 1 1
	+# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
	+
	+compute cMSD all msd
	+fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+
	+dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	+dump_modify dCONF element C C H H O H H O
	+
	+# restart ${nrestart} restart.*.lmp
	+
	+run ${nsteps}
	+
	+write_restart restart.*.lmp
	+write_data data.*.lmp
	diff --git a/examples/USER/fep/CC-CO/fdti01/log.lammps b/examples/USER/fep/CC-CO/fdti01/log.lammps
	new file mode 100644
	index 000000000..0813697cd
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/fdti01/log.lammps
	@@ -0,0 +1,6321 @@
	+LAMMPS (12 Apr 2014)
	+# created by fftool
	+
	+units real
	+boundary p p p
	+
	+atom_style full
	+bond_style harmonic
	+angle_style harmonic
	+dihedral_style opls
	+special_bonds lj/coul 0.0 0.0 0.5
	+
	+read_data data.0.lmp
	+ orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
	+ 1 by 2 by 3 MPI processor grid
	+ reading atoms ...
	+ 1090 atoms
	+ scanning bonds ...
	+ 1 = max bonds/atom
	+ scanning angles ...
	+ 10 = max angles/atom
	+ scanning dihedrals ...
	+ 12 = max dihedrals/atom
	+ reading bonds ...
	+ 729 bonds
	+ reading angles ...
	+ 377 angles
	+ reading dihedrals ...
	+ 16 dihedrals
	+ 5 = max # of 1-2 neighbors
	+ 4 = max # of 1-3 neighbors
	+ 8 = max # of 1-4 neighbors
	+ 9 = max # of special neighbors
	+# read_restart restart.*.lmp
	+# reset_timestep 0
	+
	+pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
	+pair_modify tail no
	+kspace_style pppm 1.0e-4
	+
	+pair_coeff 1 1 none # C-CO C-CO
	+pair_coeff 1 2 none # C-CO C-D
	+pair_coeff 1 3 none # C-CO H-D
	+pair_coeff 1 4 none # C-CO H-H1
	+pair_coeff 1 5 none # C-CO OHD-
	+pair_coeff 1 6 none # C-CO HOD-
	+pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # C-CO Hw
	+pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # C-CO Ow
	+pair_coeff 2 2 none # C-D C-D
	+pair_coeff 2 3 none # C-D H-D
	+pair_coeff 2 4 none # C-D H-H1
	+pair_coeff 2 5 none # C-D OHD-
	+pair_coeff 2 6 none # C-D HOD-
	+pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # C-D Hw
	+pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 1.0 # C-D Ow
	+pair_coeff 3 3 none # H-D H-D
	+pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 1.0 # H-D H-H1
	+pair_coeff 3 5 none # H-D OHD-
	+pair_coeff 3 6 none # H-D HOD-
	+pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H-D Hw
	+pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow
	+pair_coeff 4 4 none # H-H1 H-H1
	+pair_coeff 4 5 none # H-H1 OHD-
	+pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # H-H1 HOD-
	+pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H-H1 Hw
	+pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H-H1 Ow
	+pair_coeff 5 5 none # OHD- OHD-
	+pair_coeff 5 6 none # OHD- HOD-
	+pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # OHD- Hw
	+pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 0.0 # OHD- Ow
	+pair_coeff 6 6 none # HOD- HOD-
	+pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HOD- Hw
	+pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 0.0 # HOD- Ow
	+pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
	+pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow
	+pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow
	+
	+variable nsteps equal 2500000
	+variable nprint equal ${nsteps}/500
	+variable nprint equal 2500000/500
	+variable ndump equal ${nsteps}/100
	+variable ndump equal 2500000/100
	+# variable nrestart equal ${nsteps}/10
	+
	+variable temp equal 300.0
	+variable press equal 1.0
	+
	+neighbor 2.0 bin
	+
	+timestep 2.0
	+
	+velocity all create ${temp} 12345
	+velocity all create 300 12345
	+
	+thermo_style multi
	+thermo ${nprint}
	+thermo 5000
	+
	+fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
	+fix fSHAKE all shake 0.0001 20 5000 b 2 4 5 a 6
	+ 1 = # of size 2 clusters
	+ 0 = # of size 3 clusters
	+ 2 = # of size 4 clusters
	+ 360 = # of frozen angles
	+
	+fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
	+fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500
	+fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500
	+fix fNPT all npt temp 300 300 100 iso 1 ${press} 500
	+fix fNPT all npt temp 300 300 100 iso 1 1 500
	+
	+run 250000
	+PPPM initialization ...
	+ G vector (1/distance) = 0.270213
	+ grid = 15 15 15
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0169033
	+ estimated relative force accuracy = 5.09037e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 3696 675
	+SHAKE stats (type/ave/delta) on step 0
	+ 2 1.09 4.99625e-06
	+ 4 0.945001 0
	+ 5 1 1.58341e-05
	+ 6 109.47 0.0012593
	+Memory usage per processor = 8.7571 Mbytes
	+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	+TotEng = 737.0308 KinEng = 973.8306 Temp = 449.5872
	+PotEng = -236.7999 E_bond = 0.0000 E_angle = 0.3094
	+E_dihed = 0.0001 E_impro = 0.0000 E_vdwl = -192.9285
	+E_coul = 19402.7702 E_long = -19446.9511 Press = 2835.8188
	+Volume = 19438.0383
	+SHAKE stats (type/ave/delta) on step 5000
	+ 2 1.09001 8.28191e-07
	+ 4 0.94501 0
	+ 5 1.00001 5.40714e-06
	+ 6 109.47 0.000464832
	+---------------- Step 5000 ----- CPU = 16.4861 (sec) ----------------
	+TotEng = -3354.0459 KinEng = 683.6080 Temp = 315.6004
	+PotEng = -4037.6540 E_bond = 0.4799 E_angle = 0.9780
	+E_dihed = 1.8376 E_impro = 0.0000 E_vdwl = 766.7181
	+E_coul = 14841.7016 E_long = -19649.3692 Press = 9.7323
	+Volume = 10704.4524
	+SHAKE stats (type/ave/delta) on step 10000
	+ 2 1.09008 1.00811e-06
	+ 4 0.945072 0
	+ 5 1.00008 5.35231e-06
	+ 6 109.47 0.000475573
	+---------------- Step 10000 ----- CPU = 34.3281 (sec) ----------------
	+TotEng = -3362.8232 KinEng = 659.6212 Temp = 304.5265
	+PotEng = -4022.4444 E_bond = 0.3631 E_angle = 3.0795
	+E_dihed = 0.7941 E_impro = 0.0000 E_vdwl = 759.8344
	+E_coul = 14864.4785 E_long = -19650.9941 Press = -297.7004
	+Volume = 11001.9028
	+SHAKE stats (type/ave/delta) on step 15000
	+ 2 1.09005 2.02188e-07
	+ 4 0.945043 0
	+ 5 1.00005 3.72393e-06
	+ 6 109.47 0.000357467
	+---------------- Step 15000 ----- CPU = 52.0563 (sec) ----------------
	+TotEng = -3344.4972 KinEng = 644.0539 Temp = 297.3395
	+PotEng = -3988.5510 E_bond = 0.1152 E_angle = 5.4517
	+E_dihed = 0.1351 E_impro = 0.0000 E_vdwl = 752.1006
	+E_coul = 14903.2874 E_long = -19649.6410 Press = 104.9043
	+Volume = 10717.3651
	+SHAKE stats (type/ave/delta) on step 20000
	+ 2 1.09001 3.43197e-07
	+ 4 0.94501 0
	+ 5 1.00001 5.12419e-06
	+ 6 109.47 0.000411278
	+---------------- Step 20000 ----- CPU = 70.2822 (sec) ----------------
	+TotEng = -3309.9311 KinEng = 634.0117 Temp = 292.7034
	+PotEng = -3943.9428 E_bond = 0.6549 E_angle = 1.2339
	+E_dihed = 1.4649 E_impro = 0.0000 E_vdwl = 766.6046
	+E_coul = 14936.4086 E_long = -19650.3097 Press = 214.5901
	+Volume = 11091.3747
	+SHAKE stats (type/ave/delta) on step 25000
	+ 2 1.09004 9.44767e-07
	+ 4 0.945034 0
	+ 5 1.00004 7.71601e-06
	+ 6 109.47 0.000758835
	+---------------- Step 25000 ----- CPU = 88.1768 (sec) ----------------
	+TotEng = -3338.0595 KinEng = 640.1397 Temp = 295.5325
	+PotEng = -3978.1992 E_bond = 0.0661 E_angle = 3.7442
	+E_dihed = 0.8700 E_impro = 0.0000 E_vdwl = 775.9187
	+E_coul = 14890.8203 E_long = -19649.6185 Press = 423.7909
	+Volume = 10944.7617
	+SHAKE stats (type/ave/delta) on step 30000
	+ 2 1.09007 4.21852e-07
	+ 4 0.945056 0
	+ 5 1.00006 9.44963e-06
	+ 6 109.47 0.000665256
	+---------------- Step 30000 ----- CPU = 105.7526 (sec) ----------------
	+TotEng = -3391.5598 KinEng = 616.2131 Temp = 284.4863
	+PotEng = -4007.7729 E_bond = 0.3056 E_angle = 2.1883
	+E_dihed = 0.7246 E_impro = 0.0000 E_vdwl = 754.9919
	+E_coul = 14885.3389 E_long = -19651.3222 Press = -662.2072
	+Volume = 11061.7817
	+SHAKE stats (type/ave/delta) on step 35000
	+ 2 1.08996 3.26781e-07
	+ 4 0.944964 0
	+ 5 0.999963 3.9358e-06
	+ 6 109.47 0.000373719
	+---------------- Step 35000 ----- CPU = 123.7341 (sec) ----------------
	+TotEng = -3358.6341 KinEng = 631.8835 Temp = 291.7208
	+PotEng = -3990.5175 E_bond = 0.2743 E_angle = 4.7829
	+E_dihed = 0.9861 E_impro = 0.0000 E_vdwl = 789.7555
	+E_coul = 14864.3189 E_long = -19650.6352 Press = 41.6126
	+Volume = 11256.4284
	+SHAKE stats (type/ave/delta) on step 40000
	+ 2 1.08994 1.46769e-07
	+ 4 0.944945 0
	+ 5 0.999942 7.93499e-06
	+ 6 109.47 0.0007454
	+---------------- Step 40000 ----- CPU = 141.4525 (sec) ----------------
	+TotEng = -3351.1067 KinEng = 639.0888 Temp = 295.0473
	+PotEng = -3990.1954 E_bond = 0.3839 E_angle = 1.7442
	+E_dihed = 0.0891 E_impro = 0.0000 E_vdwl = 725.4727
	+E_coul = 14934.0757 E_long = -19651.9610 Press = -526.9546
	+Volume = 10908.5939
	+SHAKE stats (type/ave/delta) on step 45000
	+ 2 1.09003 3.51262e-07
	+ 4 0.945027 0
	+ 5 1.00003 5.21681e-06
	+ 6 109.47 0.000455042
	+---------------- Step 45000 ----- CPU = 159.1290 (sec) ----------------
	+TotEng = -3311.0759 KinEng = 650.4957 Temp = 300.3135
	+PotEng = -3961.5715 E_bond = 0.0533 E_angle = 2.2809
	+E_dihed = 1.0644 E_impro = 0.0000 E_vdwl = 787.3174
	+E_coul = 14898.9505 E_long = -19651.2380 Press = 780.4593
	+Volume = 10928.0661
	+SHAKE stats (type/ave/delta) on step 50000
	+ 2 1.09003 1.55424e-06
	+ 4 0.945026 0
	+ 5 1.00003 5.91747e-06
	+ 6 109.47 0.000496714
	+---------------- Step 50000 ----- CPU = 176.9750 (sec) ----------------
	+TotEng = -3405.5296 KinEng = 605.1197 Temp = 279.3649
	+PotEng = -4010.6493 E_bond = 0.1066 E_angle = 3.1506
	+E_dihed = 0.8105 E_impro = 0.0000 E_vdwl = 713.9830
	+E_coul = 14920.1399 E_long = -19648.8399 Press = -986.0807
	+Volume = 10836.7154
	+SHAKE stats (type/ave/delta) on step 55000
	+ 2 1.08984 2.70595e-07
	+ 4 0.944865 0
	+ 5 0.999858 4.88512e-06
	+ 6 109.47 0.000381783
	+---------------- Step 55000 ----- CPU = 195.0021 (sec) ----------------
	+TotEng = -3335.7217 KinEng = 661.9364 Temp = 305.5954
	+PotEng = -3997.6581 E_bond = 0.0220 E_angle = 4.3308
	+E_dihed = 0.9005 E_impro = 0.0000 E_vdwl = 779.9565
	+E_coul = 14868.1627 E_long = -19651.0306 Press = 413.5567
	+Volume = 10844.9303
	+SHAKE stats (type/ave/delta) on step 60000
	+ 2 1.08999 5.97122e-07
	+ 4 0.944996 0
	+ 5 0.999997 6.03831e-06
	+ 6 109.47 0.000686328
	+---------------- Step 60000 ----- CPU = 212.3697 (sec) ----------------
	+TotEng = -3327.0969 KinEng = 660.0552 Temp = 304.7269
	+PotEng = -3987.1521 E_bond = 0.8225 E_angle = 5.6257
	+E_dihed = 0.5016 E_impro = 0.0000 E_vdwl = 740.6608
	+E_coul = 14912.5846 E_long = -19647.3472 Press = -473.2737
	+Volume = 11096.9871
	+SHAKE stats (type/ave/delta) on step 65000
	+ 2 1.09007 8.25332e-07
	+ 4 0.94506 0
	+ 5 1.00006 7.0045e-06
	+ 6 109.47 0.000583107
	+---------------- Step 65000 ----- CPU = 229.9318 (sec) ----------------
	+TotEng = -3408.2167 KinEng = 612.6880 Temp = 282.8589
	+PotEng = -4020.9047 E_bond = 0.8594 E_angle = 6.5944
	+E_dihed = 1.6574 E_impro = 0.0000 E_vdwl = 768.4024
	+E_coul = 14852.1041 E_long = -19650.5225 Press = -188.4155
	+Volume = 10978.7646
	+SHAKE stats (type/ave/delta) on step 70000
	+ 2 1.09009 8.5687e-07
	+ 4 0.945078 0
	+ 5 1.00008 7.76019e-06
	+ 6 109.47 0.000550077
	+---------------- Step 70000 ----- CPU = 247.2927 (sec) ----------------
	+TotEng = -3390.7158 KinEng = 668.6482 Temp = 308.6940
	+PotEng = -4059.3640 E_bond = 2.0285 E_angle = 3.5723
	+E_dihed = 0.1116 E_impro = 0.0000 E_vdwl = 824.1538
	+E_coul = 14760.0387 E_long = -19649.2689 Press = 638.7814
	+Volume = 10909.0596
	+SHAKE stats (type/ave/delta) on step 75000
	+ 2 1.08992 3.92282e-06
	+ 4 0.944932 0
	+ 5 0.999928 9.85224e-06
	+ 6 109.47 0.000806091
	+---------------- Step 75000 ----- CPU = 264.6733 (sec) ----------------
	+TotEng = -3326.3563 KinEng = 660.6461 Temp = 304.9996
	+PotEng = -3987.0023 E_bond = 0.4199 E_angle = 4.3101
	+E_dihed = 0.9664 E_impro = 0.0000 E_vdwl = 709.1912
	+E_coul = 14943.2447 E_long = -19645.1346 Press = -1045.4865
	+Volume = 11010.7935
	+SHAKE stats (type/ave/delta) on step 80000
	+ 2 1.08989 1.41585e-06
	+ 4 0.944904 0
	+ 5 0.9999 7.51051e-06
	+ 6 109.47 0.000612755
	+---------------- Step 80000 ----- CPU = 282.0190 (sec) ----------------
	+TotEng = -3309.1676 KinEng = 659.4792 Temp = 304.4609
	+PotEng = -3968.6468 E_bond = 2.0108 E_angle = 5.7642
	+E_dihed = 0.3411 E_impro = 0.0000 E_vdwl = 777.5091
	+E_coul = 14895.8826 E_long = -19650.1546 Press = 242.6489
	+Volume = 11001.1983
	+SHAKE stats (type/ave/delta) on step 85000
	+ 2 1.08996 2.96327e-06
	+ 4 0.944961 0
	+ 5 0.99996 8.41247e-06
	+ 6 109.47 0.000701393
	+---------------- Step 85000 ----- CPU = 299.3496 (sec) ----------------
	+TotEng = -3384.0361 KinEng = 618.2097 Temp = 285.4081
	+PotEng = -4002.2458 E_bond = 1.3690 E_angle = 5.1838
	+E_dihed = 0.4598 E_impro = 0.0000 E_vdwl = 747.0303
	+E_coul = 14893.7266 E_long = -19650.0153 Press = -353.8847
	+Volume = 10934.6493
	+SHAKE stats (type/ave/delta) on step 90000
	+ 2 1.09002 1.24769e-06
	+ 4 0.945015 0
	+ 5 1.00002 6.08765e-06
	+ 6 109.47 0.000520392
	+---------------- Step 90000 ----- CPU = 316.4494 (sec) ----------------
	+TotEng = -3382.1917 KinEng = 651.2562 Temp = 300.6646
	+PotEng = -4033.4479 E_bond = 0.6709 E_angle = 6.8962
	+E_dihed = 0.1998 E_impro = 0.0000 E_vdwl = 780.5830
	+E_coul = 14827.2431 E_long = -19649.0409 Press = 16.2704
	+Volume = 11043.7827
	+SHAKE stats (type/ave/delta) on step 95000
	+ 2 1.08994 7.76933e-07
	+ 4 0.944947 0
	+ 5 0.999945 5.97197e-06
	+ 6 109.47 0.000487747
	+---------------- Step 95000 ----- CPU = 333.3476 (sec) ----------------
	+TotEng = -3354.6839 KinEng = 629.3995 Temp = 290.5741
	+PotEng = -3984.0834 E_bond = 1.5087 E_angle = 4.0078
	+E_dihed = 1.3620 E_impro = 0.0000 E_vdwl = 771.4224
	+E_coul = 14887.2213 E_long = -19649.6055 Press = 43.3436
	+Volume = 10885.3772
	+SHAKE stats (type/ave/delta) on step 100000
	+ 2 1.08993 2.38655e-06
	+ 4 0.944939 0
	+ 5 0.999936 8.40877e-06
	+ 6 109.47 0.000774383
	+---------------- Step 100000 ----- CPU = 350.3976 (sec) ----------------
	+TotEng = -3368.4117 KinEng = 634.6483 Temp = 292.9973
	+PotEng = -4003.0599 E_bond = 3.5802 E_angle = 4.0412
	+E_dihed = 1.5829 E_impro = 0.0000 E_vdwl = 808.6192
	+E_coul = 14826.3345 E_long = -19647.2178 Press = 1077.8095
	+Volume = 10993.9730
	+SHAKE stats (type/ave/delta) on step 105000
	+ 2 1.08989 1.07731e-06
	+ 4 0.944904 0
	+ 5 0.999899 3.53588e-06
	+ 6 109.47 0.000363903
	+---------------- Step 105000 ----- CPU = 367.4755 (sec) ----------------
	+TotEng = -3347.7531 KinEng = 645.0285 Temp = 297.7895
	+PotEng = -3992.7815 E_bond = 0.1983 E_angle = 2.0272
	+E_dihed = 1.4923 E_impro = 0.0000 E_vdwl = 762.4437
	+E_coul = 14890.3386 E_long = -19649.2816 Press = -61.7665
	+Volume = 11123.6463
	+SHAKE stats (type/ave/delta) on step 110000
	+ 2 1.08991 6.82986e-07
	+ 4 0.944919 0
	+ 5 0.999915 3.9066e-06
	+ 6 109.47 0.00040522
	+---------------- Step 110000 ----- CPU = 384.4230 (sec) ----------------
	+TotEng = -3316.4516 KinEng = 648.9796 Temp = 299.6136
	+PotEng = -3965.4312 E_bond = 0.3206 E_angle = 3.0437
	+E_dihed = 0.7646 E_impro = 0.0000 E_vdwl = 783.9336
	+E_coul = 14897.9694 E_long = -19651.4631 Press = 383.9889
	+Volume = 11111.1625
	+SHAKE stats (type/ave/delta) on step 115000
	+ 2 1.09002 2.02903e-06
	+ 4 0.945013 0
	+ 5 1.00001 6.82439e-06
	+ 6 109.47 0.000650583
	+---------------- Step 115000 ----- CPU = 401.6128 (sec) ----------------
	+TotEng = -3293.3012 KinEng = 690.5597 Temp = 318.8098
	+PotEng = -3983.8610 E_bond = 0.1719 E_angle = 5.9061
	+E_dihed = 0.0690 E_impro = 0.0000 E_vdwl = 764.2629
	+E_coul = 14896.0334 E_long = -19650.3043 Press = 381.4598
	+Volume = 10797.4638
	+SHAKE stats (type/ave/delta) on step 120000
	+ 2 1.09004 6.77706e-07
	+ 4 0.945036 0
	+ 5 1.00004 4.74544e-06
	+ 6 109.47 0.000427904
	+---------------- Step 120000 ----- CPU = 418.6131 (sec) ----------------
	+TotEng = -3369.6446 KinEng = 651.4555 Temp = 300.7566
	+PotEng = -4021.1001 E_bond = 1.6510 E_angle = 5.3099
	+E_dihed = 0.6253 E_impro = 0.0000 E_vdwl = 751.0759
	+E_coul = 14870.9262 E_long = -19650.6884 Press = -428.2295
	+Volume = 11043.9712
	+SHAKE stats (type/ave/delta) on step 125000
	+ 2 1.09 3.83817e-06
	+ 4 0.945 0
	+ 5 1 6.45836e-06
	+ 6 109.47 0.000698506
	+---------------- Step 125000 ----- CPU = 435.7319 (sec) ----------------
	+TotEng = -3301.3982 KinEng = 646.4921 Temp = 298.4652
	+PotEng = -3947.8903 E_bond = 0.6267 E_angle = 6.0742
	+E_dihed = 0.4229 E_impro = 0.0000 E_vdwl = 714.0721
	+E_coul = 14982.2247 E_long = -19651.3109 Press = -490.0232
	+Volume = 10941.1052
	+SHAKE stats (type/ave/delta) on step 130000
	+ 2 1.09006 1.6549e-06
	+ 4 0.945053 0
	+ 5 1.00006 6.21817e-06
	+ 6 109.47 0.000533381
	+---------------- Step 130000 ----- CPU = 452.7258 (sec) ----------------
	+TotEng = -3420.6850 KinEng = 599.3010 Temp = 276.6785
	+PotEng = -4019.9860 E_bond = 2.2410 E_angle = 3.3364
	+E_dihed = 0.4715 E_impro = 0.0000 E_vdwl = 735.6483
	+E_coul = 14887.0377 E_long = -19648.7210 Press = -741.5765
	+Volume = 10837.9588
	+SHAKE stats (type/ave/delta) on step 135000
	+ 2 1.08991 3.15978e-06
	+ 4 0.944916 0
	+ 5 0.999915 9.78139e-06
	+ 6 109.47 0.000801012
	+---------------- Step 135000 ----- CPU = 469.8922 (sec) ----------------
	+TotEng = -3392.1878 KinEng = 641.7313 Temp = 296.2673
	+PotEng = -4033.9192 E_bond = 1.4786 E_angle = 4.7596
	+E_dihed = 0.1500 E_impro = 0.0000 E_vdwl = 807.6927
	+E_coul = 14800.7139 E_long = -19648.7140 Press = 980.1387
	+Volume = 10767.9524
	+SHAKE stats (type/ave/delta) on step 140000
	+ 2 1.08994 1.74402e-07
	+ 4 0.944949 0
	+ 5 0.999947 4.43585e-06
	+ 6 109.47 0.000406818
	+---------------- Step 140000 ----- CPU = 486.8755 (sec) ----------------
	+TotEng = -3273.9320 KinEng = 662.9852 Temp = 306.0795
	+PotEng = -3936.9172 E_bond = 0.8083 E_angle = 3.9908
	+E_dihed = 0.2723 E_impro = 0.0000 E_vdwl = 713.2497
	+E_coul = 14994.4545 E_long = -19649.6927 Press = -830.5314
	+Volume = 11001.1616
	+SHAKE stats (type/ave/delta) on step 145000
	+ 2 1.09002 2.43032e-06
	+ 4 0.945017 0
	+ 5 1.00002 8.24299e-06
	+ 6 109.47 0.000529566
	+---------------- Step 145000 ----- CPU = 504.6737 (sec) ----------------
	+TotEng = -3340.6528 KinEng = 659.9184 Temp = 304.6637
	+PotEng = -4000.5713 E_bond = 2.4279 E_angle = 3.3008
	+E_dihed = 0.2371 E_impro = 0.0000 E_vdwl = 729.5639
	+E_coul = 14913.5256 E_long = -19649.6266 Press = -1026.7070
	+Volume = 10960.0590
	+SHAKE stats (type/ave/delta) on step 150000
	+ 2 1.0899 4.57602e-08
	+ 4 0.944911 0
	+ 5 0.999907 4.07138e-06
	+ 6 109.47 0.000325138
	+---------------- Step 150000 ----- CPU = 522.3080 (sec) ----------------
	+TotEng = -3341.6702 KinEng = 657.1387 Temp = 303.3804
	+PotEng = -3998.8089 E_bond = 0.7359 E_angle = 1.7851
	+E_dihed = 1.3124 E_impro = 0.0000 E_vdwl = 777.8366
	+E_coul = 14870.1765 E_long = -19650.6554 Press = 412.0281
	+Volume = 10688.6866
	+SHAKE stats (type/ave/delta) on step 155000
	+ 2 1.09007 4.01621e-06
	+ 4 0.945063 0
	+ 5 1.00007 9.4019e-06
	+ 6 109.47 0.000988707
	+---------------- Step 155000 ----- CPU = 539.6349 (sec) ----------------
	+TotEng = -3268.1824 KinEng = 685.9467 Temp = 316.6801
	+PotEng = -3954.1291 E_bond = 0.1634 E_angle = 4.2250
	+E_dihed = 0.5435 E_impro = 0.0000 E_vdwl = 804.9119
	+E_coul = 14885.2183 E_long = -19649.1912 Press = 1106.1563
	+Volume = 10881.4114
	+SHAKE stats (type/ave/delta) on step 160000
	+ 2 1.08999 2.40679e-07
	+ 4 0.944989 1.66533e-15
	+ 5 0.999989 3.64342e-06
	+ 6 109.47 0.000393227
	+---------------- Step 160000 ----- CPU = 557.0349 (sec) ----------------
	+TotEng = -3344.2221 KinEng = 649.9582 Temp = 300.0654
	+PotEng = -3994.1803 E_bond = 0.1200 E_angle = 2.9921
	+E_dihed = 0.7391 E_impro = 0.0000 E_vdwl = 732.8519
	+E_coul = 14919.1011 E_long = -19649.9845 Press = -1094.8825
	+Volume = 11217.2060
	+SHAKE stats (type/ave/delta) on step 165000
	+ 2 1.08996 3.09856e-07
	+ 4 0.944963 0
	+ 5 0.999962 4.81445e-06
	+ 6 109.47 0.000430668
	+---------------- Step 165000 ----- CPU = 574.8094 (sec) ----------------
	+TotEng = -3372.7946 KinEng = 634.9163 Temp = 293.1210
	+PotEng = -4007.7109 E_bond = 0.0183 E_angle = 2.5214
	+E_dihed = 0.2068 E_impro = 0.0000 E_vdwl = 795.1565
	+E_coul = 14844.9702 E_long = -19650.5841 Press = 772.6463
	+Volume = 10815.0042
	+SHAKE stats (type/ave/delta) on step 170000
	+ 2 1.09014 8.41431e-06
	+ 4 0.945123 0
	+ 5 1.00013 1.75283e-05
	+ 6 109.47 0.00194594
	+---------------- Step 170000 ----- CPU = 592.6729 (sec) ----------------
	+TotEng = -3293.0110 KinEng = 674.3151 Temp = 311.3102
	+PotEng = -3967.3261 E_bond = 1.1090 E_angle = 1.5340
	+E_dihed = 0.0839 E_impro = 0.0000 E_vdwl = 755.1740
	+E_coul = 14924.5198 E_long = -19649.7467 Press = -12.4336
	+Volume = 11042.2954
	+SHAKE stats (type/ave/delta) on step 175000
	+ 2 1.09005 2.8015e-07
	+ 4 0.945044 0
	+ 5 1.00005 4.1323e-06
	+ 6 109.47 0.00037117
	+---------------- Step 175000 ----- CPU = 610.1957 (sec) ----------------
	+TotEng = -3354.9597 KinEng = 658.8993 Temp = 304.1932
	+PotEng = -4013.8590 E_bond = 0.0548 E_angle = 4.1504
	+E_dihed = 1.7996 E_impro = 0.0000 E_vdwl = 778.6539
	+E_coul = 14850.5151 E_long = -19649.0328 Press = 85.1879
	+Volume = 10887.5972
	+SHAKE stats (type/ave/delta) on step 180000
	+ 2 1.0899 3.43169e-07
	+ 4 0.944911 0
	+ 5 0.999907 4.10871e-06
	+ 6 109.47 0.00039223
	+---------------- Step 180000 ----- CPU = 627.4370 (sec) ----------------
	+TotEng = -3388.2749 KinEng = 627.9050 Temp = 289.8841
	+PotEng = -4016.1799 E_bond = 0.1967 E_angle = 4.0101
	+E_dihed = 0.2173 E_impro = 0.0000 E_vdwl = 826.4748
	+E_coul = 14803.9250 E_long = -19651.0038 Press = 732.6438
	+Volume = 11096.3903
	+SHAKE stats (type/ave/delta) on step 185000
	+ 2 1.08995 1.11857e-06
	+ 4 0.944959 0
	+ 5 0.999957 7.67936e-06
	+ 6 109.47 0.00074596
	+---------------- Step 185000 ----- CPU = 644.5506 (sec) ----------------
	+TotEng = -3303.4276 KinEng = 689.2313 Temp = 318.1965
	+PotEng = -3992.6589 E_bond = 0.0279 E_angle = 4.4099
	+E_dihed = 0.1738 E_impro = 0.0000 E_vdwl = 768.3534
	+E_coul = 14883.1164 E_long = -19648.7403 Press = 421.9794
	+Volume = 10698.9744
	+SHAKE stats (type/ave/delta) on step 190000
	+ 2 1.08998 2.00377e-07
	+ 4 0.944979 0
	+ 5 0.999979 5.65583e-06
	+ 6 109.47 0.000413439
	+---------------- Step 190000 ----- CPU = 661.9382 (sec) ----------------
	+TotEng = -3395.0549 KinEng = 655.7597 Temp = 302.7437
	+PotEng = -4050.8145 E_bond = 0.3446 E_angle = 0.9518
	+E_dihed = 1.1669 E_impro = 0.0000 E_vdwl = 757.1329
	+E_coul = 14840.5175 E_long = -19650.9282 Press = -394.6404
	+Volume = 10945.8486
	+SHAKE stats (type/ave/delta) on step 195000
	+ 2 1.08988 1.81693e-07
	+ 4 0.944896 0
	+ 5 0.999891 4.43252e-06
	+ 6 109.47 0.000479856
	+---------------- Step 195000 ----- CPU = 679.5140 (sec) ----------------
	+TotEng = -3293.3679 KinEng = 648.5055 Temp = 299.3947
	+PotEng = -3941.8734 E_bond = 0.0128 E_angle = 3.4588
	+E_dihed = 0.2560 E_impro = 0.0000 E_vdwl = 757.1539
	+E_coul = 14946.9551 E_long = -19649.7102 Press = 229.8832
	+Volume = 11079.8726
	+SHAKE stats (type/ave/delta) on step 200000
	+ 2 1.08993 1.66399e-06
	+ 4 0.944939 0
	+ 5 0.999936 1.72712e-05
	+ 6 109.47 0.00141545
	+---------------- Step 200000 ----- CPU = 696.8840 (sec) ----------------
	+TotEng = -3307.7067 KinEng = 675.3858 Temp = 311.8045
	+PotEng = -3983.0924 E_bond = 0.7590 E_angle = 3.1780
	+E_dihed = 1.1897 E_impro = 0.0000 E_vdwl = 736.7625
	+E_coul = 14925.2654 E_long = -19650.2470 Press = -824.5920
	+Volume = 11244.9094
	+SHAKE stats (type/ave/delta) on step 205000
	+ 2 1.0899 1.73113e-07
	+ 4 0.944912 0
	+ 5 0.999909 4.50848e-06
	+ 6 109.47 0.000407986
	+---------------- Step 205000 ----- CPU = 714.3914 (sec) ----------------
	+TotEng = -3365.3500 KinEng = 642.9188 Temp = 296.8155
	+PotEng = -4008.2687 E_bond = 0.3066 E_angle = 3.2040
	+E_dihed = 1.5316 E_impro = 0.0000 E_vdwl = 729.2433
	+E_coul = 14907.7453 E_long = -19650.2995 Press = -1006.1199
	+Volume = 11051.4361
	+SHAKE stats (type/ave/delta) on step 210000
	+ 2 1.09011 1.03048e-06
	+ 4 0.945095 0
	+ 5 1.0001 5.9152e-06
	+ 6 109.47 0.000527031
	+---------------- Step 210000 ----- CPU = 731.8478 (sec) ----------------
	+TotEng = -3356.7102 KinEng = 623.0210 Temp = 287.6293
	+PotEng = -3979.7312 E_bond = 1.1008 E_angle = 3.0091
	+E_dihed = 1.8701 E_impro = 0.0000 E_vdwl = 789.1019
	+E_coul = 14872.4863 E_long = -19647.2994 Press = 42.8426
	+Volume = 11288.2512
	+SHAKE stats (type/ave/delta) on step 215000
	+ 2 1.08997 7.37669e-07
	+ 4 0.944973 0
	+ 5 0.999972 6.22719e-06
	+ 6 109.47 0.00057019
	+---------------- Step 215000 ----- CPU = 749.2805 (sec) ----------------
	+TotEng = -3373.5417 KinEng = 630.8001 Temp = 291.2207
	+PotEng = -4004.3418 E_bond = 1.2056 E_angle = 2.8841
	+E_dihed = 0.2994 E_impro = 0.0000 E_vdwl = 780.6936
	+E_coul = 14859.8421 E_long = -19649.2666 Press = 97.5072
	+Volume = 10874.8490
	+SHAKE stats (type/ave/delta) on step 220000
	+ 2 1.09001 1.13377e-06
	+ 4 0.945005 0
	+ 5 1.00001 4.91932e-06
	+ 6 109.47 0.000467838
	+---------------- Step 220000 ----- CPU = 767.1633 (sec) ----------------
	+TotEng = -3294.0388 KinEng = 633.5485 Temp = 292.4895
	+PotEng = -3927.5872 E_bond = 0.8088 E_angle = 3.2398
	+E_dihed = 1.1405 E_impro = 0.0000 E_vdwl = 756.2711
	+E_coul = 14961.1384 E_long = -19650.1858 Press = 491.8207
	+Volume = 10920.5141
	+SHAKE stats (type/ave/delta) on step 225000
	+ 2 1.09006 8.37672e-07
	+ 4 0.945049 0
	+ 5 1.00005 7.41365e-06
	+ 6 109.47 0.000525007
	+---------------- Step 225000 ----- CPU = 784.8188 (sec) ----------------
	+TotEng = -3323.9482 KinEng = 659.5207 Temp = 304.4801
	+PotEng = -3983.4689 E_bond = 1.0264 E_angle = 3.1200
	+E_dihed = 0.0867 E_impro = 0.0000 E_vdwl = 769.4208
	+E_coul = 14891.8960 E_long = -19649.0188 Press = 287.4650
	+Volume = 10942.1884
	+SHAKE stats (type/ave/delta) on step 230000
	+ 2 1.08994 2.92846e-06
	+ 4 0.944949 0
	+ 5 0.999949 6.90733e-06
	+ 6 109.47 0.000672505
	+---------------- Step 230000 ----- CPU = 802.1736 (sec) ----------------
	+TotEng = -3386.2074 KinEng = 632.9638 Temp = 292.2196
	+PotEng = -4019.1712 E_bond = 0.5513 E_angle = 3.2446
	+E_dihed = 0.7565 E_impro = 0.0000 E_vdwl = 755.4762
	+E_coul = 14869.4456 E_long = -19648.6455 Press = -401.1553
	+Volume = 10881.5598
	+SHAKE stats (type/ave/delta) on step 235000
	+ 2 1.09005 8.74549e-07
	+ 4 0.945039 0
	+ 5 1.00004 4.94114e-06
	+ 6 109.47 0.000437547
	+---------------- Step 235000 ----- CPU = 819.8329 (sec) ----------------
	+TotEng = -3325.2761 KinEng = 660.6420 Temp = 304.9978
	+PotEng = -3985.9182 E_bond = 0.9090 E_angle = 5.4092
	+E_dihed = 0.2258 E_impro = 0.0000 E_vdwl = 796.4323
	+E_coul = 14860.0439 E_long = -19648.9384 Press = 528.8893
	+Volume = 11130.2898
	+SHAKE stats (type/ave/delta) on step 240000
	+ 2 1.08995 9.41274e-07
	+ 4 0.944956 0
	+ 5 0.999954 4.07025e-06
	+ 6 109.47 0.000443571
	+---------------- Step 240000 ----- CPU = 837.2756 (sec) ----------------
	+TotEng = -3389.8405 KinEng = 604.2296 Temp = 278.9539
	+PotEng = -3994.0701 E_bond = 0.1129 E_angle = 2.9940
	+E_dihed = 0.5267 E_impro = 0.0000 E_vdwl = 758.6451
	+E_coul = 14892.3272 E_long = -19648.6759 Press = -112.5666
	+Volume = 10888.7557
	+SHAKE stats (type/ave/delta) on step 245000
	+ 2 1.08996 7.21929e-07
	+ 4 0.944965 0
	+ 5 0.999964 9.01051e-06
	+ 6 109.47 0.0010099
	+---------------- Step 245000 ----- CPU = 854.8076 (sec) ----------------
	+TotEng = -3356.6324 KinEng = 649.4467 Temp = 299.8292
	+PotEng = -4006.0791 E_bond = 0.3144 E_angle = 3.5791
	+E_dihed = 1.1641 E_impro = 0.0000 E_vdwl = 747.2695
	+E_coul = 14891.0073 E_long = -19649.4134 Press = -568.8098
	+Volume = 11074.3666
	+SHAKE stats (type/ave/delta) on step 250000
	+ 2 1.08997 9.29215e-07
	+ 4 0.944974 0
	+ 5 0.999973 4.8169e-06
	+ 6 109.47 0.000437315
	+---------------- Step 250000 ----- CPU = 872.2774 (sec) ----------------
	+TotEng = -3371.0686 KinEng = 655.6766 Temp = 302.7054
	+PotEng = -4026.7451 E_bond = 0.6724 E_angle = 0.9161
	+E_dihed = 0.2479 E_impro = 0.0000 E_vdwl = 808.3090
	+E_coul = 14813.4853 E_long = -19650.3758 Press = 1081.5254
	+Volume = 10656.4564
	+Loop time of 872.277 on 6 procs for 250000 steps with 1090 atoms
	+
	+Pair time (%) = 426.087 (48.8476)
	+Bond time (%) = 1.39551 (0.159984)
	+Kspce time (%) = 142.59 (16.3469)
	+Neigh time (%) = 68.3275 (7.83323)
	+Comm time (%) = 75.956 (8.70778)
	+Outpt time (%) = 0.00318527 (0.000365167)
	+Other time (%) = 157.918 (18.1041)
	+
	+Nlocal: 181.667 ave 198 max 165 min
	+Histogram: 1 1 0 1 0 0 1 0 1 1
	+Nghost: 4980.33 ave 5018 max 4934 min
	+Histogram: 1 0 0 1 0 0 3 0 0 1
	+Neighs: 67120.2 ave 77161 max 60922 min
	+Histogram: 2 0 1 0 1 1 0 0 0 1
	+
	+Total # of neighbors = 402721
	+Ave neighs/atom = 369.469
	+Ave special neighs/atom = 2.05872
	+Neighbor list builds = 20601
	+Dangerous builds = 3238
	+reset_timestep 0
	+
	+
	+variable lambda equal ramp(0.0,1.0)
	+variable minusl equal 1.0-v_lambda
	+variable q1 equal 0.145v_lambda-0.180(1.0-v_lambda)
	+variable q2 equal -0.180*(1.0-v_lambda)
	+variable q3 equal 0.060*(1.0-v_lambda)
	+variable q4 equal 0.040v_lambda+0.060(1.0-v_lambda)
	+variable q5 equal -0.683*v_lambda
	+variable q6 equal 0.418*v_lambda
	+
	+fix fADAPT all adapt/fep 125000 pair lj/cut/coul/long/soft lambda 23 78 v_minusl pair lj/cut/coul/long/soft lambda 3 4 v_minusl pair lj/cut/coul/long/soft lambda 4 6 v_lambda pair lj/cut/coul/long/soft lambda 56 78 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 atom charge 3 v_q3 atom charge 4 v_q4 atom charge 5 v_q5 atom charge 6 v_q6 after yes
	+
	+variable dlambda equal 0.002
	+variable minusdl equal -0.002
	+variable dq1 equal 0.145v_dlambda+0.180v_dlambda
	+variable dq2 equal 0.180*v_dlambda
	+variable dq3 equal -0.060*v_dlambda
	+variable dq4 equal 0.040v_dlambda-0.060v_dlambda
	+variable dq5 equal -0.683*v_dlambda
	+variable dq6 equal 0.418*v_dlambda
	+
	+compute cFEP all fep ${temp} pair lj/cut/coul/long/soft lambda 23 78 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 56 78 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6
	+compute cFEP all fep 300 pair lj/cut/coul/long/soft lambda 23 78 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 56 78 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6
	+
	+fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fdti01.lmp
	+
	+# compute cRDF all rdf 100 1 1
	+# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
	+
	+compute cMSD all msd
	+fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+fix fMSD all ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+
	+dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	+dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz
	+dump_modify dCONF element C C H H O H H O
	+
	+# restart ${nrestart} restart.*.lmp
	+
	+run ${nsteps}
	+run 2500000
	+PPPM initialization ...
	+ G vector (1/distance) = 0.26831
	+ grid = 12 12 12
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0252954
	+ estimated relative force accuracy = 7.61763e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 2717 288
	+FEP settings ...
	+ temperature = 300.000000
	+ tail no
	+ lj/cut/coul/long/soft lambda 2-3 7-8
	+ lj/cut/coul/long/soft lambda 3-3 4-4
	+ lj/cut/coul/long/soft lambda 4-4 6-6
	+ lj/cut/coul/long/soft lambda 5-6 7-8
	+ 1-1 charge
	+ 2-2 charge
	+ 3-3 charge
	+ 4-4 charge
	+ 5-5 charge
	+ 6-6 charge
	+SHAKE stats (type/ave/delta) on step 0
	+ 2 1.08997 9.29215e-07
	+ 4 0.944974 0
	+ 5 0.999973 4.8169e-06
	+ 6 109.47 0.000437315
	+Memory usage per processor = 10.4991 Mbytes
	+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	+TotEng = -3371.0135 KinEng = 655.6766 Temp = 302.7054
	+PotEng = -4026.6900 E_bond = 0.6724 E_angle = 0.9161
	+E_dihed = 0.2479 E_impro = 0.0000 E_vdwl = 808.3090
	+E_coul = 14675.3252 E_long = -19512.1606 Press = 1080.5991
	+Volume = 10656.4564
	+SHAKE stats (type/ave/delta) on step 5000
	+ 2 1.09 1.16691e-07
	+ 4 0.945002 0
	+ 5 1 4.05557e-06
	+ 6 109.47 0.000387944
	+---------------- Step 5000 ----- CPU = 15.9317 (sec) ----------------
	+TotEng = -3397.2891 KinEng = 620.6703 Temp = 286.5441
	+PotEng = -4017.9594 E_bond = 0.3173 E_angle = 2.4182
	+E_dihed = 0.5160 E_impro = 0.0000 E_vdwl = 785.9697
	+E_coul = 14704.1222 E_long = -19511.3029 Press = 273.1344
	+Volume = 10905.7013
	+SHAKE stats (type/ave/delta) on step 10000
	+ 2 1.08994 1.64381e-06
	+ 4 0.94495 0
	+ 5 0.999949 1.06989e-05
	+ 6 109.47 0.000910004
	+---------------- Step 10000 ----- CPU = 31.6143 (sec) ----------------
	+TotEng = -3353.2012 KinEng = 647.0957 Temp = 298.7438
	+PotEng = -4000.2969 E_bond = 0.0882 E_angle = 3.9950
	+E_dihed = 0.2601 E_impro = 0.0000 E_vdwl = 711.6234
	+E_coul = 14794.2911 E_long = -19510.5548 Press = -975.6212
	+Volume = 10962.9108
	+SHAKE stats (type/ave/delta) on step 15000
	+ 2 1.09008 1.86073e-06
	+ 4 0.945068 0
	+ 5 1.00007 8.89863e-06
	+ 6 109.47 0.000816047
	+---------------- Step 15000 ----- CPU = 47.4599 (sec) ----------------
	+TotEng = -3375.0022 KinEng = 634.7394 Temp = 293.0393
	+PotEng = -4009.7416 E_bond = 0.1649 E_angle = 3.9474
	+E_dihed = 0.5600 E_impro = 0.0000 E_vdwl = 770.5225
	+E_coul = 14727.6263 E_long = -19512.5628 Press = -190.2936
	+Volume = 11012.7669
	+SHAKE stats (type/ave/delta) on step 20000
	+ 2 1.09004 3.16251e-06
	+ 4 0.945038 0
	+ 5 1.00004 1.08834e-05
	+ 6 109.47 0.000869397
	+---------------- Step 20000 ----- CPU = 62.9682 (sec) ----------------
	+TotEng = -3305.3239 KinEng = 637.3817 Temp = 294.2592
	+PotEng = -3942.7057 E_bond = 0.9438 E_angle = 3.1662
	+E_dihed = 1.2728 E_impro = 0.0000 E_vdwl = 746.2285
	+E_coul = 14815.0488 E_long = -19509.3657 Press = -61.2623
	+Volume = 10938.2476
	+SHAKE stats (type/ave/delta) on step 25000
	+ 2 1.08998 1.75947e-06
	+ 4 0.944984 0
	+ 5 0.999983 1.04349e-05
	+ 6 109.47 0.00100037
	+---------------- Step 25000 ----- CPU = 78.4144 (sec) ----------------
	+TotEng = -3378.8569 KinEng = 637.2787 Temp = 294.2116
	+PotEng = -4016.1356 E_bond = 1.2232 E_angle = 2.3117
	+E_dihed = 1.0807 E_impro = 0.0000 E_vdwl = 776.1811
	+E_coul = 14713.5032 E_long = -19510.4355 Press = -445.7392
	+Volume = 11251.0246
	+SHAKE stats (type/ave/delta) on step 30000
	+ 2 1.08997 1.00059e-06
	+ 4 0.944971 0
	+ 5 0.99997 6.25831e-06
	+ 6 109.47 0.000500862
	+---------------- Step 30000 ----- CPU = 95.4705 (sec) ----------------
	+TotEng = -3328.5389 KinEng = 635.0403 Temp = 293.1783
	+PotEng = -3963.5792 E_bond = 0.1137 E_angle = 5.3151
	+E_dihed = 0.7802 E_impro = 0.0000 E_vdwl = 770.6840
	+E_coul = 14768.6674 E_long = -19509.1395 Press = -23.5172
	+Volume = 11283.1327
	+SHAKE stats (type/ave/delta) on step 35000
	+ 2 1.09005 6.61995e-07
	+ 4 0.945039 0
	+ 5 1.00004 4.25046e-06
	+ 6 109.47 0.000356489
	+---------------- Step 35000 ----- CPU = 112.2878 (sec) ----------------
	+TotEng = -3368.4411 KinEng = 649.6135 Temp = 299.9062
	+PotEng = -4018.0546 E_bond = 1.1349 E_angle = 3.6812
	+E_dihed = 0.1828 E_impro = 0.0000 E_vdwl = 787.3432
	+E_coul = 14701.5667 E_long = -19511.9634 Press = 257.7123
	+Volume = 10988.2184
	+SHAKE stats (type/ave/delta) on step 40000
	+ 2 1.09001 3.49842e-06
	+ 4 0.945004 0
	+ 5 1.00001 1.45157e-05
	+ 6 109.47 0.000787296
	+---------------- Step 40000 ----- CPU = 129.1415 (sec) ----------------
	+TotEng = -3364.5836 KinEng = 658.3412 Temp = 303.9355
	+PotEng = -4022.9247 E_bond = 0.5020 E_angle = 3.7303
	+E_dihed = 1.4728 E_impro = 0.0000 E_vdwl = 778.2012
	+E_coul = 14705.7570 E_long = -19512.5882 Press = 533.1673
	+Volume = 10677.3422
	+SHAKE stats (type/ave/delta) on step 45000
	+ 2 1.09002 1.30825e-06
	+ 4 0.94502 0
	+ 5 1.00002 6.40943e-06
	+ 6 109.47 0.00058672
	+---------------- Step 45000 ----- CPU = 146.4496 (sec) ----------------
	+TotEng = -3340.3859 KinEng = 652.0009 Temp = 301.0084
	+PotEng = -3992.3869 E_bond = 1.2376 E_angle = 2.8734
	+E_dihed = 0.1264 E_impro = 0.0000 E_vdwl = 754.6586
	+E_coul = 14761.1078 E_long = -19512.3907 Press = -73.9869
	+Volume = 10785.6085
	+SHAKE stats (type/ave/delta) on step 50000
	+ 2 1.09001 8.84108e-07
	+ 4 0.945007 0
	+ 5 1.00001 6.02348e-06
	+ 6 109.47 0.000473291
	+---------------- Step 50000 ----- CPU = 163.5312 (sec) ----------------
	+TotEng = -3328.9077 KinEng = 655.4982 Temp = 302.6230
	+PotEng = -3984.4059 E_bond = 0.9214 E_angle = 5.8033
	+E_dihed = 0.1574 E_impro = 0.0000 E_vdwl = 819.8576
	+E_coul = 14702.3622 E_long = -19513.5077 Press = 1438.4696
	+Volume = 10885.5741
	+SHAKE stats (type/ave/delta) on step 55000
	+ 2 1.08997 2.96419e-06
	+ 4 0.944975 0
	+ 5 0.999973 5.95482e-06
	+ 6 109.47 0.000621854
	+---------------- Step 55000 ----- CPU = 180.7398 (sec) ----------------
	+TotEng = -3378.2283 KinEng = 663.0962 Temp = 306.1308
	+PotEng = -4041.3244 E_bond = 0.4524 E_angle = 0.8487
	+E_dihed = 0.4312 E_impro = 0.0000 E_vdwl = 753.6032
	+E_coul = 14715.6582 E_long = -19512.3180 Press = -530.5626
	+Volume = 10851.4543
	+SHAKE stats (type/ave/delta) on step 60000
	+ 2 1.0899 8.72362e-07
	+ 4 0.944911 0
	+ 5 0.999907 3.77517e-06
	+ 6 109.47 0.000384255
	+---------------- Step 60000 ----- CPU = 197.6926 (sec) ----------------
	+TotEng = -3383.4320 KinEng = 652.8343 Temp = 301.3932
	+PotEng = -4036.2664 E_bond = 0.8477 E_angle = 4.2891
	+E_dihed = 0.2475 E_impro = 0.0000 E_vdwl = 796.4487
	+E_coul = 14674.7215 E_long = -19512.8208 Press = 249.3436
	+Volume = 10968.1202
	+SHAKE stats (type/ave/delta) on step 65000
	+ 2 1.08989 3.59017e-06
	+ 4 0.944904 0
	+ 5 0.999896 9.65934e-06
	+ 6 109.47 0.000982048
	+---------------- Step 65000 ----- CPU = 214.7049 (sec) ----------------
	+TotEng = -3371.3817 KinEng = 638.9704 Temp = 294.9927
	+PotEng = -4010.3521 E_bond = 0.5107 E_angle = 2.9775
	+E_dihed = 0.4888 E_impro = 0.0000 E_vdwl = 783.6030
	+E_coul = 14712.0976 E_long = -19510.0297 Press = 176.2623
	+Volume = 11031.5386
	+SHAKE stats (type/ave/delta) on step 70000
	+ 2 1.08993 6.01376e-07
	+ 4 0.944935 0
	+ 5 0.999932 3.83762e-06
	+ 6 109.47 0.000456032
	+---------------- Step 70000 ----- CPU = 231.8896 (sec) ----------------
	+TotEng = -3431.4339 KinEng = 639.5764 Temp = 295.2724
	+PotEng = -4071.0103 E_bond = 0.4670 E_angle = 4.7290
	+E_dihed = 0.2452 E_impro = 0.0000 E_vdwl = 776.1376
	+E_coul = 14660.0248 E_long = -19512.6139 Press = -210.5534
	+Volume = 10912.7477
	+SHAKE stats (type/ave/delta) on step 75000
	+ 2 1.08989 6.11709e-07
	+ 4 0.944901 0
	+ 5 0.999896 3.89425e-06
	+ 6 109.47 0.000438982
	+---------------- Step 75000 ----- CPU = 248.8577 (sec) ----------------
	+TotEng = -3400.8257 KinEng = 635.1926 Temp = 293.2486
	+PotEng = -4036.0183 E_bond = 0.6852 E_angle = 4.4556
	+E_dihed = 1.3601 E_impro = 0.0000 E_vdwl = 787.5797
	+E_coul = 14682.8947 E_long = -19512.9936 Press = 97.7090
	+Volume = 11096.5196
	+SHAKE stats (type/ave/delta) on step 80000
	+ 2 1.09016 4.7194e-06
	+ 4 0.945139 0
	+ 5 1.00015 8.41451e-06
	+ 6 109.47 0.000796936
	+---------------- Step 80000 ----- CPU = 265.9435 (sec) ----------------
	+TotEng = -3353.2894 KinEng = 646.5855 Temp = 298.5083
	+PotEng = -3999.8748 E_bond = 1.9573 E_angle = 4.2704
	+E_dihed = 1.2505 E_impro = 0.0000 E_vdwl = 720.1205
	+E_coul = 14783.4796 E_long = -19510.9531 Press = -932.9852
	+Volume = 10962.8642
	+SHAKE stats (type/ave/delta) on step 85000
	+ 2 1.08993 6.70224e-07
	+ 4 0.944942 0
	+ 5 0.999939 5.56685e-06
	+ 6 109.47 0.00040591
	+---------------- Step 85000 ----- CPU = 282.8263 (sec) ----------------
	+TotEng = -3382.4529 KinEng = 630.1106 Temp = 290.9024
	+PotEng = -4012.5635 E_bond = 0.1977 E_angle = 3.7242
	+E_dihed = 0.3789 E_impro = 0.0000 E_vdwl = 724.5138
	+E_coul = 14768.5916 E_long = -19509.9696 Press = -1443.1402
	+Volume = 11185.6646
	+SHAKE stats (type/ave/delta) on step 90000
	+ 2 1.09006 2.06574e-06
	+ 4 0.945058 0
	+ 5 1.00006 6.66194e-06
	+ 6 109.47 0.000609314
	+---------------- Step 90000 ----- CPU = 299.3655 (sec) ----------------
	+TotEng = -3404.7912 KinEng = 652.9085 Temp = 301.4274
	+PotEng = -4057.6997 E_bond = 0.0976 E_angle = 3.6948
	+E_dihed = 0.3424 E_impro = 0.0000 E_vdwl = 797.6886
	+E_coul = 14652.1613 E_long = -19511.6845 Press = 336.1002
	+Volume = 10932.8638
	+SHAKE stats (type/ave/delta) on step 95000
	+ 2 1.09001 4.63326e-07
	+ 4 0.945007 0
	+ 5 1.00001 4.53606e-06
	+ 6 109.47 0.000359815
	+---------------- Step 95000 ----- CPU = 316.1121 (sec) ----------------
	+TotEng = -3369.7267 KinEng = 628.6288 Temp = 290.2182
	+PotEng = -3998.3554 E_bond = 0.0167 E_angle = 2.7403
	+E_dihed = 0.0450 E_impro = 0.0000 E_vdwl = 788.2342
	+E_coul = 14724.6480 E_long = -19514.0396 Press = 241.0936
	+Volume = 11052.1964
	+SHAKE stats (type/ave/delta) on step 100000
	+ 2 1.09013 2.57947e-06
	+ 4 0.945117 0
	+ 5 1.00012 6.34093e-06
	+ 6 109.47 0.000508259
	+---------------- Step 100000 ----- CPU = 332.6555 (sec) ----------------
	+TotEng = -3373.5686 KinEng = 640.2886 Temp = 295.6012
	+PotEng = -4013.8572 E_bond = 0.1762 E_angle = 3.2351
	+E_dihed = 1.9328 E_impro = 0.0000 E_vdwl = 738.1254
	+E_coul = 14752.5030 E_long = -19509.8298 Press = -819.2435
	+Volume = 11000.2126
	+SHAKE stats (type/ave/delta) on step 105000
	+ 2 1.08998 5.04982e-07
	+ 4 0.944985 0
	+ 5 0.999985 4.71999e-06
	+ 6 109.47 0.000385072
	+---------------- Step 105000 ----- CPU = 349.4388 (sec) ----------------
	+TotEng = -3329.8698 KinEng = 671.5793 Temp = 310.0471
	+PotEng = -4001.4491 E_bond = 0.2036 E_angle = 1.7652
	+E_dihed = 1.0761 E_impro = 0.0000 E_vdwl = 741.7362
	+E_coul = 14764.4901 E_long = -19510.7202 Press = -367.4487
	+Volume = 10914.2346
	+SHAKE stats (type/ave/delta) on step 110000
	+ 2 1.09022 7.64171e-06
	+ 4 0.945194 0
	+ 5 1.0002 1.50723e-05
	+ 6 109.47 0.00112379
	+---------------- Step 110000 ----- CPU = 366.3498 (sec) ----------------
	+TotEng = -3343.6953 KinEng = 684.5343 Temp = 316.0281
	+PotEng = -4028.2295 E_bond = 0.2815 E_angle = 5.3275
	+E_dihed = 0.2886 E_impro = 0.0000 E_vdwl = 754.6691
	+E_coul = 14722.3530 E_long = -19511.1492 Press = -745.4725
	+Volume = 10941.4517
	+SHAKE stats (type/ave/delta) on step 115000
	+ 2 1.09004 1.68656e-06
	+ 4 0.945035 0
	+ 5 1.00004 9.69742e-06
	+ 6 109.47 0.000552822
	+---------------- Step 115000 ----- CPU = 383.1183 (sec) ----------------
	+TotEng = -3284.5221 KinEng = 628.9685 Temp = 290.3751
	+PotEng = -3913.4906 E_bond = 0.8680 E_angle = 8.0183
	+E_dihed = 1.2967 E_impro = 0.0000 E_vdwl = 717.9661
	+E_coul = 14871.1382 E_long = -19512.7779 Press = -871.5790
	+Volume = 11262.8944
	+SHAKE stats (type/ave/delta) on step 120000
	+ 2 1.09002 2.51126e-07
	+ 4 0.945018 0
	+ 5 1.00002 3.97181e-06
	+ 6 109.47 0.000372215
	+---------------- Step 120000 ----- CPU = 400.0715 (sec) ----------------
	+TotEng = -3420.0976 KinEng = 629.6622 Temp = 290.6954
	+PotEng = -4049.7598 E_bond = 0.7673 E_angle = 4.0931
	+E_dihed = 1.3341 E_impro = 0.0000 E_vdwl = 793.2688
	+E_coul = 14661.3432 E_long = -19510.5664 Press = 54.1763
	+Volume = 10898.1399
	+SHAKE stats (type/ave/delta) on step 125000
	+ 2 1.08992 1.9666e-06
	+ 4 0.944933 0
	+ 5 0.99993 1.14579e-05
	+ 6 109.47 0.00112649
	+---------------- Step 125000 ----- CPU = 416.7375 (sec) ----------------
	+TotEng = -3344.8601 KinEng = 664.9613 Temp = 306.9918
	+PotEng = -4009.8214 E_bond = 0.2687 E_angle = 3.9016
	+E_dihed = 0.3025 E_impro = 0.0000 E_vdwl = 821.2973
	+E_coul = 14675.5203 E_long = -19511.1117 Press = 851.1867
	+Volume = 11032.9837
	+SHAKE stats (type/ave/delta) on step 130000
	+ 2 1.09 4.31605e-07
	+ 4 0.944999 0
	+ 5 1 4.10334e-06
	+ 6 109.47 0.000360378
	+---------------- Step 130000 ----- CPU = 432.0258 (sec) ----------------
	+TotEng = -3317.0472 KinEng = 666.8142 Temp = 307.8473
	+PotEng = -3983.8613 E_bond = 0.5737 E_angle = 2.2814
	+E_dihed = 1.4423 E_impro = 0.0000 E_vdwl = 785.5579
	+E_coul = 14737.9620 E_long = -19511.6786 Press = 275.7891
	+Volume = 11050.2582
	+SHAKE stats (type/ave/delta) on step 135000
	+ 2 1.08993 1.0324e-07
	+ 4 0.944938 0
	+ 5 0.999936 4.00168e-06
	+ 6 109.47 0.000381482
	+---------------- Step 135000 ----- CPU = 447.2150 (sec) ----------------
	+TotEng = -3356.9234 KinEng = 639.7787 Temp = 295.3658
	+PotEng = -3996.7021 E_bond = 0.1589 E_angle = 3.6455
	+E_dihed = 1.5565 E_impro = 0.0000 E_vdwl = 768.0773
	+E_coul = 14743.8738 E_long = -19514.0141 Press = 334.2211
	+Volume = 10812.5171
	+SHAKE stats (type/ave/delta) on step 140000
	+ 2 1.08996 3.54364e-06
	+ 4 0.944971 0
	+ 5 0.999968 8.45291e-06
	+ 6 109.47 0.000834713
	+---------------- Step 140000 ----- CPU = 462.6304 (sec) ----------------
	+TotEng = -3417.3886 KinEng = 625.0661 Temp = 288.5735
	+PotEng = -4042.4547 E_bond = 0.1323 E_angle = 5.9527
	+E_dihed = 0.1083 E_impro = 0.0000 E_vdwl = 833.3873
	+E_coul = 14632.6978 E_long = -19514.7331 Press = 638.0896
	+Volume = 11001.0612
	+SHAKE stats (type/ave/delta) on step 145000
	+ 2 1.08987 2.52369e-06
	+ 4 0.944889 0
	+ 5 0.999883 7.64735e-06
	+ 6 109.47 0.000540758
	+---------------- Step 145000 ----- CPU = 477.8022 (sec) ----------------
	+TotEng = -3401.1257 KinEng = 647.8002 Temp = 299.0691
	+PotEng = -4048.9260 E_bond = 0.0038 E_angle = 3.9682
	+E_dihed = 0.0784 E_impro = 0.0000 E_vdwl = 839.2913
	+E_coul = 14619.3126 E_long = -19511.5804 Press = 942.3687
	+Volume = 10959.3654
	+SHAKE stats (type/ave/delta) on step 150000
	+ 2 1.09006 5.05664e-06
	+ 4 0.945052 0
	+ 5 1.00006 1.293e-05
	+ 6 109.47 0.0010291
	+---------------- Step 150000 ----- CPU = 493.2629 (sec) ----------------
	+TotEng = -3355.8660 KinEng = 632.9666 Temp = 292.2209
	+PotEng = -3988.8325 E_bond = 1.1202 E_angle = 5.4144
	+E_dihed = 0.5518 E_impro = 0.0000 E_vdwl = 768.2961
	+E_coul = 14746.7920 E_long = -19511.0070 Press = -213.0377
	+Volume = 11016.1851
	+SHAKE stats (type/ave/delta) on step 155000
	+ 2 1.08998 7.34001e-07
	+ 4 0.944981 0
	+ 5 0.999981 4.89451e-06
	+ 6 109.47 0.000459302
	+---------------- Step 155000 ----- CPU = 510.2190 (sec) ----------------
	+TotEng = -3381.8726 KinEng = 616.5167 Temp = 284.6265
	+PotEng = -3998.3894 E_bond = 0.8030 E_angle = 4.3553
	+E_dihed = 0.0863 E_impro = 0.0000 E_vdwl = 767.7159
	+E_coul = 14739.1812 E_long = -19510.5310 Press = 87.2769
	+Volume = 10919.4180
	+SHAKE stats (type/ave/delta) on step 160000
	+ 2 1.08994 3.32403e-06
	+ 4 0.944948 0
	+ 5 0.999945 1.50659e-05
	+ 6 109.47 0.00111724
	+---------------- Step 160000 ----- CPU = 526.9492 (sec) ----------------
	+TotEng = -3296.9420 KinEng = 696.4698 Temp = 321.5383
	+PotEng = -3993.4118 E_bond = 0.7596 E_angle = 4.0995
	+E_dihed = 1.7638 E_impro = 0.0000 E_vdwl = 727.1386
	+E_coul = 14784.8983 E_long = -19512.0717 Press = -622.7612
	+Volume = 10918.5435
	+SHAKE stats (type/ave/delta) on step 165000
	+ 2 1.09017 8.56109e-07
	+ 4 0.945145 0
	+ 5 1.00015 8.97022e-06
	+ 6 109.47 0.000828983
	+---------------- Step 165000 ----- CPU = 543.8915 (sec) ----------------
	+TotEng = -3353.1062 KinEng = 653.1302 Temp = 301.5298
	+PotEng = -4006.2364 E_bond = 0.9080 E_angle = 4.2412
	+E_dihed = 0.8002 E_impro = 0.0000 E_vdwl = 773.2348
	+E_coul = 14726.0121 E_long = -19511.4327 Press = -221.5327
	+Volume = 11089.0012
	+SHAKE stats (type/ave/delta) on step 170000
	+ 2 1.09012 7.76656e-08
	+ 4 0.9451 0
	+ 5 1.00011 3.52511e-06
	+ 6 109.47 0.00035189
	+---------------- Step 170000 ----- CPU = 560.8976 (sec) ----------------
	+TotEng = -3437.9764 KinEng = 618.9946 Temp = 285.7704
	+PotEng = -4056.9710 E_bond = 0.2887 E_angle = 3.1143
	+E_dihed = 1.4985 E_impro = 0.0000 E_vdwl = 717.4619
	+E_coul = 14731.0049 E_long = -19510.3393 Press = -1613.7841
	+Volume = 10949.8432
	+SHAKE stats (type/ave/delta) on step 175000
	+ 2 1.09 3.78958e-06
	+ 4 0.945002 0
	+ 5 1 7.0714e-06
	+ 6 109.47 0.000609983
	+---------------- Step 175000 ----- CPU = 577.8933 (sec) ----------------
	+TotEng = -3358.8415 KinEng = 664.5103 Temp = 306.7836
	+PotEng = -4023.3518 E_bond = 1.7314 E_angle = 4.8238
	+E_dihed = 2.6318 E_impro = 0.0000 E_vdwl = 775.2502
	+E_coul = 14698.3433 E_long = -19506.1323 Press = -313.4391
	+Volume = 11078.6247
	+SHAKE stats (type/ave/delta) on step 180000
	+ 2 1.08995 8.72771e-07
	+ 4 0.944957 0
	+ 5 0.999955 6.65685e-06
	+ 6 109.47 0.000439247
	+---------------- Step 180000 ----- CPU = 594.8071 (sec) ----------------
	+TotEng = -3333.1916 KinEng = 643.5697 Temp = 297.1160
	+PotEng = -3976.7613 E_bond = 1.9385 E_angle = 3.0059
	+E_dihed = 1.0222 E_impro = 0.0000 E_vdwl = 771.5606
	+E_coul = 14758.8353 E_long = -19513.1237 Press = 55.1479
	+Volume = 11197.4867
	+SHAKE stats (type/ave/delta) on step 185000
	+ 2 1.08989 2.0052e-06
	+ 4 0.944909 0
	+ 5 0.999904 7.59828e-06
	+ 6 109.47 0.000628969
	+---------------- Step 185000 ----- CPU = 611.8546 (sec) ----------------
	+TotEng = -3357.8358 KinEng = 643.1984 Temp = 296.9446
	+PotEng = -4001.0342 E_bond = 0.0168 E_angle = 3.6566
	+E_dihed = 0.6860 E_impro = 0.0000 E_vdwl = 806.7641
	+E_coul = 14698.3534 E_long = -19510.5111 Press = 838.8344
	+Volume = 10950.1690
	+SHAKE stats (type/ave/delta) on step 190000
	+ 2 1.08991 9.32209e-07
	+ 4 0.94492 0
	+ 5 0.999916 5.60512e-06
	+ 6 109.47 0.000508052
	+---------------- Step 190000 ----- CPU = 628.9127 (sec) ----------------
	+TotEng = -3419.1495 KinEng = 612.8269 Temp = 282.9230
	+PotEng = -4031.9763 E_bond = 0.3588 E_angle = 3.6487
	+E_dihed = 0.2641 E_impro = 0.0000 E_vdwl = 756.5502
	+E_coul = 14718.7316 E_long = -19511.5298 Press = -890.2534
	+Volume = 11103.7764
	+SHAKE stats (type/ave/delta) on step 195000
	+ 2 1.08991 3.07379e-07
	+ 4 0.944918 0
	+ 5 0.999914 4.13258e-06
	+ 6 109.47 0.000400219
	+---------------- Step 195000 ----- CPU = 645.9005 (sec) ----------------
	+TotEng = -3335.5009 KinEng = 675.3413 Temp = 311.7840
	+PotEng = -4010.8422 E_bond = 0.0666 E_angle = 5.9266
	+E_dihed = 2.0243 E_impro = 0.0000 E_vdwl = 815.0282
	+E_coul = 14677.9432 E_long = -19511.8312 Press = 1196.1663
	+Volume = 10726.2703
	+SHAKE stats (type/ave/delta) on step 200000
	+ 2 1.08999 3.3115e-06
	+ 4 0.94499 0
	+ 5 0.999991 7.32347e-06
	+ 6 109.47 0.000647549
	+---------------- Step 200000 ----- CPU = 662.9468 (sec) ----------------
	+TotEng = -3300.6847 KinEng = 668.3190 Temp = 308.5420
	+PotEng = -3969.0037 E_bond = 0.4844 E_angle = 5.5956
	+E_dihed = 0.7765 E_impro = 0.0000 E_vdwl = 719.7492
	+E_coul = 14815.9534 E_long = -19511.5628 Press = -596.0286
	+Volume = 10919.5678
	+SHAKE stats (type/ave/delta) on step 205000
	+ 2 1.09 2.81024e-06
	+ 4 0.944997 0
	+ 5 1 1.07654e-05
	+ 6 109.47 0.00121095
	+---------------- Step 205000 ----- CPU = 680.0644 (sec) ----------------
	+TotEng = -3312.0295 KinEng = 643.5258 Temp = 297.0957
	+PotEng = -3955.5553 E_bond = 0.3085 E_angle = 4.3343
	+E_dihed = 0.4721 E_impro = 0.0000 E_vdwl = 745.2796
	+E_coul = 14808.1889 E_long = -19514.1386 Press = -79.6444
	+Volume = 10916.2105
	+SHAKE stats (type/ave/delta) on step 210000
	+ 2 1.09002 3.13349e-06
	+ 4 0.945019 0
	+ 5 1.00002 7.03549e-06
	+ 6 109.47 0.000638552
	+---------------- Step 210000 ----- CPU = 697.2052 (sec) ----------------
	+TotEng = -3346.1631 KinEng = 641.9804 Temp = 296.3823
	+PotEng = -3988.1435 E_bond = 0.6268 E_angle = 3.9551
	+E_dihed = 2.6175 E_impro = 0.0000 E_vdwl = 740.1601
	+E_coul = 14775.0876 E_long = -19510.5907 Press = -309.3427
	+Volume = 10937.2124
	+SHAKE stats (type/ave/delta) on step 215000
	+ 2 1.08992 3.02027e-07
	+ 4 0.944927 0
	+ 5 0.999924 4.92211e-06
	+ 6 109.47 0.000418437
	+---------------- Step 215000 ----- CPU = 714.0781 (sec) ----------------
	+TotEng = -3378.9223 KinEng = 618.6503 Temp = 285.6115
	+PotEng = -3997.5725 E_bond = 0.3729 E_angle = 5.1600
	+E_dihed = 0.1258 E_impro = 0.0000 E_vdwl = 800.6910
	+E_coul = 14706.2526 E_long = -19510.1749 Press = 693.5429
	+Volume = 11021.7680
	+SHAKE stats (type/ave/delta) on step 220000
	+ 2 1.09003 4.36421e-07
	+ 4 0.945024 0
	+ 5 1.00003 5.19759e-06
	+ 6 109.47 0.000386422
	+---------------- Step 220000 ----- CPU = 730.9428 (sec) ----------------
	+TotEng = -3289.7780 KinEng = 686.1284 Temp = 316.7640
	+PotEng = -3975.9064 E_bond = 0.2292 E_angle = 5.0022
	+E_dihed = 1.4067 E_impro = 0.0000 E_vdwl = 730.9466
	+E_coul = 14797.9823 E_long = -19511.4735 Press = -666.4237
	+Volume = 11160.2184
	+SHAKE stats (type/ave/delta) on step 225000
	+ 2 1.08991 1.71101e-06
	+ 4 0.94492 0
	+ 5 0.999916 7.25987e-06
	+ 6 109.47 0.000558929
	+---------------- Step 225000 ----- CPU = 747.2316 (sec) ----------------
	+TotEng = -3376.2788 KinEng = 657.2388 Temp = 303.4266
	+PotEng = -4033.5177 E_bond = 0.1140 E_angle = 3.0364
	+E_dihed = 0.1067 E_impro = 0.0000 E_vdwl = 846.6649
	+E_coul = 14628.7095 E_long = -19512.1491 Press = 924.7643
	+Volume = 11217.3270
	+SHAKE stats (type/ave/delta) on step 230000
	+ 2 1.08994 2.83312e-07
	+ 4 0.944948 0
	+ 5 0.999946 4.97586e-06
	+ 6 109.47 0.000424647
	+---------------- Step 230000 ----- CPU = 763.7906 (sec) ----------------
	+TotEng = -3345.5506 KinEng = 668.9781 Temp = 308.8463
	+PotEng = -4014.5287 E_bond = 0.1349 E_angle = 2.3630
	+E_dihed = 0.1876 E_impro = 0.0000 E_vdwl = 731.2273
	+E_coul = 14762.3999 E_long = -19510.8414 Press = -853.7569
	+Volume = 10996.8828
	+SHAKE stats (type/ave/delta) on step 235000
	+ 2 1.08994 8.5225e-07
	+ 4 0.944952 0
	+ 5 0.99995 8.39018e-06
	+ 6 109.47 0.00069453
	+---------------- Step 235000 ----- CPU = 780.3447 (sec) ----------------
	+TotEng = -3318.5746 KinEng = 673.0842 Temp = 310.7419
	+PotEng = -3991.6589 E_bond = 1.1039 E_angle = 2.4564
	+E_dihed = 0.2128 E_impro = 0.0000 E_vdwl = 721.9958
	+E_coul = 14794.5584 E_long = -19511.9861 Press = -992.2632
	+Volume = 11104.4920
	+SHAKE stats (type/ave/delta) on step 240000
	+ 2 1.08998 1.90485e-06
	+ 4 0.944986 0
	+ 5 0.999986 7.70553e-06
	+ 6 109.47 0.000763395
	+---------------- Step 240000 ----- CPU = 797.5126 (sec) ----------------
	+TotEng = -3340.6692 KinEng = 636.8987 Temp = 294.0362
	+PotEng = -3977.5680 E_bond = 0.5325 E_angle = 2.7338
	+E_dihed = 0.2707 E_impro = 0.0000 E_vdwl = 710.6384
	+E_coul = 14821.9437 E_long = -19513.6871 Press = -1078.6760
	+Volume = 10935.4366
	+SHAKE stats (type/ave/delta) on step 245000
	+ 2 1.09002 8.28487e-07
	+ 4 0.945018 0
	+ 5 1.00002 7.43569e-06
	+ 6 109.47 0.000672992
	+---------------- Step 245000 ----- CPU = 814.3206 (sec) ----------------
	+TotEng = -3359.0188 KinEng = 636.5906 Temp = 293.8940
	+PotEng = -3995.6094 E_bond = 0.3770 E_angle = 2.4285
	+E_dihed = 0.9541 E_impro = 0.0000 E_vdwl = 786.0912
	+E_coul = 14723.0241 E_long = -19508.4843 Press = 146.3068
	+Volume = 11000.2401
	+SHAKE stats (type/ave/delta) on step 250000
	+ 2 1.09011 7.86841e-07
	+ 4 0.945097 0
	+ 5 1.0001 5.99079e-06
	+ 6 109.47 0.000599695
	+---------------- Step 250000 ----- CPU = 830.8673 (sec) ----------------
	+TotEng = -3306.1216 KinEng = 654.4601 Temp = 302.1438
	+PotEng = -3960.5817 E_bond = 0.0652 E_angle = 2.7902
	+E_dihed = 0.5687 E_impro = 0.0000 E_vdwl = 774.4579
	+E_coul = 14771.5395 E_long = -19510.0031 Press = 614.4735
	+Volume = 11044.7025
	+SHAKE stats (type/ave/delta) on step 255000
	+ 2 1.09 1.98754e-06
	+ 4 0.945003 0
	+ 5 1 6.59113e-06
	+ 6 109.47 0.000661247
	+---------------- Step 255000 ----- CPU = 846.3784 (sec) ----------------
	+TotEng = -3323.0012 KinEng = 676.7354 Temp = 312.4276
	+PotEng = -3999.7367 E_bond = 0.2865 E_angle = 3.0364
	+E_dihed = 0.9528 E_impro = 0.0000 E_vdwl = 751.4255
	+E_coul = 14755.4340 E_long = -19510.8719 Press = -428.1260
	+Volume = 10900.7920
	+SHAKE stats (type/ave/delta) on step 260000
	+ 2 1.09001 1.85913e-06
	+ 4 0.945007 0
	+ 5 1.00001 6.45621e-06
	+ 6 109.47 0.000713545
	+---------------- Step 260000 ----- CPU = 861.8043 (sec) ----------------
	+TotEng = -3351.2206 KinEng = 640.0097 Temp = 295.4724
	+PotEng = -3991.2302 E_bond = 0.4156 E_angle = 5.3551
	+E_dihed = 0.3383 E_impro = 0.0000 E_vdwl = 812.2610
	+E_coul = 14703.3165 E_long = -19512.9167 Press = 1073.5822
	+Volume = 10889.1580
	+SHAKE stats (type/ave/delta) on step 265000
	+ 2 1.09002 2.9274e-06
	+ 4 0.945018 0
	+ 5 1.00002 8.46104e-06
	+ 6 109.47 0.000685486
	+---------------- Step 265000 ----- CPU = 877.1671 (sec) ----------------
	+TotEng = -3348.9054 KinEng = 657.0725 Temp = 303.3498
	+PotEng = -4005.9779 E_bond = 1.0278 E_angle = 4.0307
	+E_dihed = 0.6831 E_impro = 0.0000 E_vdwl = 783.0839
	+E_coul = 14714.4843 E_long = -19509.2877 Press = 600.5071
	+Volume = 10918.2729
	+SHAKE stats (type/ave/delta) on step 270000
	+ 2 1.08999 5.70551e-07
	+ 4 0.94499 0
	+ 5 0.999991 4.13334e-06
	+ 6 109.47 0.000370824
	+---------------- Step 270000 ----- CPU = 892.4463 (sec) ----------------
	+TotEng = -3323.0789 KinEng = 646.3566 Temp = 298.4026
	+PotEng = -3969.4355 E_bond = 0.2554 E_angle = 5.8283
	+E_dihed = 0.6522 E_impro = 0.0000 E_vdwl = 748.7898
	+E_coul = 14786.0243 E_long = -19510.9854 Press = -195.9490
	+Volume = 11046.7120
	+SHAKE stats (type/ave/delta) on step 275000
	+ 2 1.09007 5.2832e-07
	+ 4 0.945063 0
	+ 5 1.00007 4.83014e-06
	+ 6 109.47 0.000376957
	+---------------- Step 275000 ----- CPU = 907.8968 (sec) ----------------
	+TotEng = -3312.0526 KinEng = 658.1700 Temp = 303.8565
	+PotEng = -3970.2226 E_bond = 0.2551 E_angle = 3.5246
	+E_dihed = 0.8077 E_impro = 0.0000 E_vdwl = 785.6046
	+E_coul = 14750.8115 E_long = -19511.2261 Press = 671.2462
	+Volume = 11078.5899
	+SHAKE stats (type/ave/delta) on step 280000
	+ 2 1.09006 3.10544e-06
	+ 4 0.945055 0
	+ 5 1.00006 1.08457e-05
	+ 6 109.47 0.000868875
	+---------------- Step 280000 ----- CPU = 924.5173 (sec) ----------------
	+TotEng = -3398.2937 KinEng = 609.1173 Temp = 281.2104
	+PotEng = -4007.4110 E_bond = 0.3429 E_angle = 2.3868
	+E_dihed = 0.2113 E_impro = 0.0000 E_vdwl = 820.6517
	+E_coul = 14678.6638 E_long = -19509.6675 Press = 930.0138
	+Volume = 10974.0804
	+SHAKE stats (type/ave/delta) on step 285000
	+ 2 1.08987 2.6457e-06
	+ 4 0.944883 0
	+ 5 0.999878 8.03661e-06
	+ 6 109.47 0.000695007
	+---------------- Step 285000 ----- CPU = 941.0660 (sec) ----------------
	+TotEng = -3384.3120 KinEng = 651.3564 Temp = 300.7109
	+PotEng = -4035.6684 E_bond = 0.1865 E_angle = 1.6615
	+E_dihed = 0.5115 E_impro = 0.0000 E_vdwl = 736.9026
	+E_coul = 14736.4632 E_long = -19511.3937 Press = -1034.5370
	+Volume = 11022.3972
	+SHAKE stats (type/ave/delta) on step 290000
	+ 2 1.09015 1.14126e-06
	+ 4 0.945127 0
	+ 5 1.00014 6.82178e-06
	+ 6 109.47 0.000698171
	+---------------- Step 290000 ----- CPU = 957.6254 (sec) ----------------
	+TotEng = -3332.2955 KinEng = 620.4546 Temp = 286.4445
	+PotEng = -3952.7500 E_bond = 0.5937 E_angle = 4.1426
	+E_dihed = 1.7007 E_impro = 0.0000 E_vdwl = 696.1062
	+E_coul = 14855.9956 E_long = -19511.2887 Press = -1236.5855
	+Volume = 11062.2758
	+SHAKE stats (type/ave/delta) on step 295000
	+ 2 1.08997 3.67619e-06
	+ 4 0.944973 0
	+ 5 0.99997 1.04995e-05
	+ 6 109.47 0.000965328
	+---------------- Step 295000 ----- CPU = 974.4306 (sec) ----------------
	+TotEng = -3256.7481 KinEng = 661.4652 Temp = 305.3778
	+PotEng = -3918.2132 E_bond = 1.0636 E_angle = 2.4867
	+E_dihed = 1.1270 E_impro = 0.0000 E_vdwl = 730.3392
	+E_coul = 14859.2909 E_long = -19512.5207 Press = -70.1528
	+Volume = 11065.2333
	+SHAKE stats (type/ave/delta) on step 300000
	+ 2 1.08998 8.09089e-07
	+ 4 0.944979 0
	+ 5 0.99998 5.70657e-06
	+ 6 109.47 0.000685174
	+---------------- Step 300000 ----- CPU = 991.1747 (sec) ----------------
	+TotEng = -3387.7020 KinEng = 635.4179 Temp = 293.3526
	+PotEng = -4023.1199 E_bond = 0.2331 E_angle = 4.2294
	+E_dihed = 0.3515 E_impro = 0.0000 E_vdwl = 800.0369
	+E_coul = 14682.5561 E_long = -19510.5269 Press = 532.8735
	+Volume = 10912.2964
	+SHAKE stats (type/ave/delta) on step 305000
	+ 2 1.08994 1.50039e-06
	+ 4 0.944944 0
	+ 5 0.999942 4.6946e-06
	+ 6 109.47 0.000437557
	+---------------- Step 305000 ----- CPU = 1007.5895 (sec) ----------------
	+TotEng = -3325.7310 KinEng = 637.2271 Temp = 294.1878
	+PotEng = -3962.9582 E_bond = 0.0255 E_angle = 4.2143
	+E_dihed = 1.0860 E_impro = 0.0000 E_vdwl = 768.5151
	+E_coul = 14772.2463 E_long = -19509.0454 Press = 274.0375
	+Volume = 11012.2435
	+SHAKE stats (type/ave/delta) on step 310000
	+ 2 1.09 9.51727e-07
	+ 4 0.944998 0
	+ 5 1 6.53716e-06
	+ 6 109.47 0.000653634
	+---------------- Step 310000 ----- CPU = 1023.9180 (sec) ----------------
	+TotEng = -3316.8573 KinEng = 659.4991 Temp = 304.4701
	+PotEng = -3976.3564 E_bond = 0.7672 E_angle = 2.9512
	+E_dihed = 0.0267 E_impro = 0.0000 E_vdwl = 736.2826
	+E_coul = 14796.3645 E_long = -19512.7487 Press = -242.1177
	+Volume = 10785.0379
	+SHAKE stats (type/ave/delta) on step 315000
	+ 2 1.08996 3.65023e-06
	+ 4 0.944968 0
	+ 5 0.999967 1.06647e-05
	+ 6 109.47 0.000911396
	+---------------- Step 315000 ----- CPU = 1040.4542 (sec) ----------------
	+TotEng = -3405.1390 KinEng = 635.0359 Temp = 293.1762
	+PotEng = -4040.1749 E_bond = 0.1821 E_angle = 3.0462
	+E_dihed = 0.1545 E_impro = 0.0000 E_vdwl = 807.1509
	+E_coul = 14660.8761 E_long = -19511.5847 Press = 668.9048
	+Volume = 10867.8484
	+SHAKE stats (type/ave/delta) on step 320000
	+ 2 1.09006 6.72442e-07
	+ 4 0.945055 0
	+ 5 1.00006 4.45972e-06
	+ 6 109.47 0.000437223
	+---------------- Step 320000 ----- CPU = 1057.0403 (sec) ----------------
	+TotEng = -3397.1039 KinEng = 623.8499 Temp = 288.0120
	+PotEng = -4020.9538 E_bond = 0.4950 E_angle = 4.3228
	+E_dihed = 0.2769 E_impro = 0.0000 E_vdwl = 750.7171
	+E_coul = 14734.2640 E_long = -19511.0298 Press = -559.7701
	+Volume = 10985.0244
	+SHAKE stats (type/ave/delta) on step 325000
	+ 2 1.08992 2.70292e-06
	+ 4 0.944934 0
	+ 5 0.999931 1.52959e-05
	+ 6 109.47 0.00125836
	+---------------- Step 325000 ----- CPU = 1073.6025 (sec) ----------------
	+TotEng = -3308.5200 KinEng = 655.0608 Temp = 302.4211
	+PotEng = -3963.5808 E_bond = 0.9290 E_angle = 3.3162
	+E_dihed = 0.7250 E_impro = 0.0000 E_vdwl = 793.1479
	+E_coul = 14750.3455 E_long = -19512.0443 Press = 682.1301
	+Volume = 10992.3907
	+SHAKE stats (type/ave/delta) on step 330000
	+ 2 1.09003 5.08815e-06
	+ 4 0.945035 0
	+ 5 1.00003 9.80196e-06
	+ 6 109.47 0.000961528
	+---------------- Step 330000 ----- CPU = 1090.7607 (sec) ----------------
	+TotEng = -3337.6762 KinEng = 686.9246 Temp = 317.1316
	+PotEng = -4024.6008 E_bond = 0.7107 E_angle = 4.4856
	+E_dihed = 0.8150 E_impro = 0.0000 E_vdwl = 777.4744
	+E_coul = 14703.6730 E_long = -19511.7594 Press = 65.4497
	+Volume = 10951.1988
	+SHAKE stats (type/ave/delta) on step 335000
	+ 2 1.09002 4.75927e-07
	+ 4 0.945022 0
	+ 5 1.00002 6.28748e-06
	+ 6 109.47 0.000406518
	+---------------- Step 335000 ----- CPU = 1108.0853 (sec) ----------------
	+TotEng = -3349.0671 KinEng = 658.4231 Temp = 303.9734
	+PotEng = -4007.4902 E_bond = 0.2111 E_angle = 3.0474
	+E_dihed = 0.8635 E_impro = 0.0000 E_vdwl = 762.6000
	+E_coul = 14736.4077 E_long = -19510.6199 Press = -170.9823
	+Volume = 11015.7734
	+SHAKE stats (type/ave/delta) on step 340000
	+ 2 1.09006 1.54529e-06
	+ 4 0.945053 0
	+ 5 1.00006 6.35565e-06
	+ 6 109.47 0.000585033
	+---------------- Step 340000 ----- CPU = 1124.8490 (sec) ----------------
	+TotEng = -3320.9854 KinEng = 664.7650 Temp = 306.9012
	+PotEng = -3985.7504 E_bond = 1.2952 E_angle = 3.0863
	+E_dihed = 0.6531 E_impro = 0.0000 E_vdwl = 751.6328
	+E_coul = 14770.7251 E_long = -19513.1428 Press = -150.7061
	+Volume = 10888.6457
	+SHAKE stats (type/ave/delta) on step 345000
	+ 2 1.08998 1.25595e-06
	+ 4 0.944978 0
	+ 5 0.999978 1.26829e-05
	+ 6 109.47 0.00101169
	+---------------- Step 345000 ----- CPU = 1142.0190 (sec) ----------------
	+TotEng = -3369.0750 KinEng = 645.8961 Temp = 298.1900
	+PotEng = -4014.9712 E_bond = 0.1772 E_angle = 4.0017
	+E_dihed = 0.0749 E_impro = 0.0000 E_vdwl = 807.9206
	+E_coul = 14683.1185 E_long = -19510.2641 Press = 898.8896
	+Volume = 10796.4514
	+SHAKE stats (type/ave/delta) on step 350000
	+ 2 1.09002 1.25205e-06
	+ 4 0.945017 0
	+ 5 1.00002 7.44259e-06
	+ 6 109.47 0.00082914
	+---------------- Step 350000 ----- CPU = 1158.9371 (sec) ----------------
	+TotEng = -3361.0942 KinEng = 647.0996 Temp = 298.7457
	+PotEng = -4008.1938 E_bond = 0.1787 E_angle = 2.3733
	+E_dihed = 0.2034 E_impro = 0.0000 E_vdwl = 742.3224
	+E_coul = 14760.2329 E_long = -19513.5045 Press = -567.6537
	+Volume = 11028.2807
	+SHAKE stats (type/ave/delta) on step 355000
	+ 2 1.09 1.80629e-07
	+ 4 0.945 0
	+ 5 1 4.26634e-06
	+ 6 109.47 0.000376597
	+---------------- Step 355000 ----- CPU = 1176.2247 (sec) ----------------
	+TotEng = -3326.4099 KinEng = 627.3566 Temp = 289.6309
	+PotEng = -3953.7666 E_bond = 0.4424 E_angle = 2.5909
	+E_dihed = 0.2023 E_impro = 0.0000 E_vdwl = 717.9700
	+E_coul = 14837.8167 E_long = -19512.7888 Press = -426.5091
	+Volume = 10852.4519
	+SHAKE stats (type/ave/delta) on step 360000
	+ 2 1.08985 2.82138e-07
	+ 4 0.944872 0
	+ 5 0.999865 4.91514e-06
	+ 6 109.47 0.000366172
	+---------------- Step 360000 ----- CPU = 1193.3060 (sec) ----------------
	+TotEng = -3285.9281 KinEng = 676.0248 Temp = 312.0995
	+PotEng = -3961.9529 E_bond = 0.0323 E_angle = 4.3240
	+E_dihed = 0.3361 E_impro = 0.0000 E_vdwl = 734.3053
	+E_coul = 14809.5291 E_long = -19510.4797 Press = -584.8555
	+Volume = 11246.5807
	+SHAKE stats (type/ave/delta) on step 365000
	+ 2 1.08993 5.53595e-07
	+ 4 0.94494 0
	+ 5 0.999936 4.43332e-06
	+ 6 109.47 0.000426196
	+---------------- Step 365000 ----- CPU = 1210.3431 (sec) ----------------
	+TotEng = -3322.3216 KinEng = 634.5359 Temp = 292.9454
	+PotEng = -3956.8575 E_bond = 0.6183 E_angle = 1.8394
	+E_dihed = 0.0590 E_impro = 0.0000 E_vdwl = 766.0514
	+E_coul = 14784.9985 E_long = -19510.4240 Press = 213.2169
	+Volume = 11129.3278
	+SHAKE stats (type/ave/delta) on step 370000
	+ 2 1.09001 1.86559e-08
	+ 4 0.945009 0
	+ 5 1.00001 3.63256e-06
	+ 6 109.47 0.000379764
	+---------------- Step 370000 ----- CPU = 1227.6984 (sec) ----------------
	+TotEng = -3417.2311 KinEng = 623.6989 Temp = 287.9423
	+PotEng = -4040.9300 E_bond = 0.9286 E_angle = 3.5169
	+E_dihed = 1.0799 E_impro = 0.0000 E_vdwl = 748.8815
	+E_coul = 14716.3405 E_long = -19511.6775 Press = -1140.3436
	+Volume = 11163.7208
	+SHAKE stats (type/ave/delta) on step 375000
	+ 2 1.09012 5.37509e-06
	+ 4 0.945099 0
	+ 5 1.00011 1.5414e-05
	+ 6 109.47 0.00142692
	+---------------- Step 375000 ----- CPU = 1244.7460 (sec) ----------------
	+TotEng = -3411.8905 KinEng = 631.8413 Temp = 291.7014
	+PotEng = -4043.7318 E_bond = 1.4021 E_angle = 2.6515
	+E_dihed = 0.6806 E_impro = 0.0000 E_vdwl = 765.9086
	+E_coul = 14693.6104 E_long = -19507.9849 Press = -238.9573
	+Volume = 10935.1682
	+SHAKE stats (type/ave/delta) on step 380000
	+ 2 1.09001 1.98723e-06
	+ 4 0.945012 0
	+ 5 1.00001 5.77043e-06
	+ 6 109.47 0.000567456
	+---------------- Step 380000 ----- CPU = 1261.1075 (sec) ----------------
	+TotEng = -3364.0226 KinEng = 631.3965 Temp = 291.4960
	+PotEng = -3995.4190 E_bond = 0.1004 E_angle = 4.7678
	+E_dihed = 0.1979 E_impro = 0.0000 E_vdwl = 757.8548
	+E_coul = 14754.2878 E_long = -19512.6276 Press = -452.6607
	+Volume = 11014.6187
	+SHAKE stats (type/ave/delta) on step 385000
	+ 2 1.09006 5.6377e-07
	+ 4 0.945053 0
	+ 5 1.00006 4.21102e-06
	+ 6 109.47 0.000455656
	+---------------- Step 385000 ----- CPU = 1276.6184 (sec) ----------------
	+TotEng = -3426.5187 KinEng = 628.0758 Temp = 289.9629
	+PotEng = -4054.5944 E_bond = 0.2897 E_angle = 5.7805
	+E_dihed = 0.9449 E_impro = 0.0000 E_vdwl = 805.7324
	+E_coul = 14645.0303 E_long = -19512.3723 Press = 479.5937
	+Volume = 10816.3090
	+SHAKE stats (type/ave/delta) on step 390000
	+ 2 1.09018 1.62122e-06
	+ 4 0.945156 0
	+ 5 1.00017 8.02257e-06
	+ 6 109.47 0.00063293
	+---------------- Step 390000 ----- CPU = 1292.2104 (sec) ----------------
	+TotEng = -3384.2044 KinEng = 650.0462 Temp = 300.1060
	+PotEng = -4034.2506 E_bond = 0.7418 E_angle = 2.2910
	+E_dihed = 0.3735 E_impro = 0.0000 E_vdwl = 809.7158
	+E_coul = 14663.7319 E_long = -19511.1046 Press = 952.9703
	+Volume = 10733.9477
	+SHAKE stats (type/ave/delta) on step 395000
	+ 2 1.08998 1.24892e-06
	+ 4 0.944987 0
	+ 5 0.999987 8.4808e-06
	+ 6 109.47 0.000924938
	+---------------- Step 395000 ----- CPU = 1307.8297 (sec) ----------------
	+TotEng = -3346.6339 KinEng = 651.5578 Temp = 300.8038
	+PotEng = -3998.1916 E_bond = 0.0875 E_angle = 6.1687
	+E_dihed = 0.2102 E_impro = 0.0000 E_vdwl = 747.7042
	+E_coul = 14762.3674 E_long = -19514.7297 Press = -100.2313
	+Volume = 10783.0021
	+SHAKE stats (type/ave/delta) on step 400000
	+ 2 1.08999 1.78232e-06
	+ 4 0.944986 0
	+ 5 0.99999 9.31467e-06
	+ 6 109.47 0.000717249
	+---------------- Step 400000 ----- CPU = 1323.4507 (sec) ----------------
	+TotEng = -3355.9189 KinEng = 622.1995 Temp = 287.2501
	+PotEng = -3978.1184 E_bond = 0.2493 E_angle = 5.5637
	+E_dihed = 0.1857 E_impro = 0.0000 E_vdwl = 808.1452
	+E_coul = 14718.1421 E_long = -19510.4042 Press = 814.3963
	+Volume = 11007.4781
	+SHAKE stats (type/ave/delta) on step 405000
	+ 2 1.08995 7.86173e-07
	+ 4 0.944956 0
	+ 5 0.999953 6.1362e-06
	+ 6 109.47 0.000798528
	+---------------- Step 405000 ----- CPU = 1340.3706 (sec) ----------------
	+TotEng = -3303.9439 KinEng = 633.6242 Temp = 292.5245
	+PotEng = -3937.5682 E_bond = 0.1657 E_angle = 6.2385
	+E_dihed = 0.6648 E_impro = 0.0000 E_vdwl = 742.2244
	+E_coul = 14821.1811 E_long = -19508.0427 Press = -36.9630
	+Volume = 10921.8533
	+SHAKE stats (type/ave/delta) on step 410000
	+ 2 1.09 2.94514e-06
	+ 4 0.945003 0
	+ 5 1 1.1498e-05
	+ 6 109.47 0.000884869
	+---------------- Step 410000 ----- CPU = 1357.2545 (sec) ----------------
	+TotEng = -3305.8197 KinEng = 676.9038 Temp = 312.5053
	+PotEng = -3982.7235 E_bond = 1.2522 E_angle = 1.8813
	+E_dihed = 0.9128 E_impro = 0.0000 E_vdwl = 754.1091
	+E_coul = 14773.8707 E_long = -19514.7496 Press = -432.6304
	+Volume = 11100.0668
	+SHAKE stats (type/ave/delta) on step 415000
	+ 2 1.08999 2.70297e-07
	+ 4 0.944988 0
	+ 5 0.999989 5.57754e-06
	+ 6 109.47 0.000420682
	+---------------- Step 415000 ----- CPU = 1373.7274 (sec) ----------------
	+TotEng = -3346.5421 KinEng = 646.6656 Temp = 298.5453
	+PotEng = -3993.2077 E_bond = 1.2806 E_angle = 4.1547
	+E_dihed = 0.5660 E_impro = 0.0000 E_vdwl = 743.4027
	+E_coul = 14769.2074 E_long = -19511.8191 Press = -318.9025
	+Volume = 10974.4323
	+SHAKE stats (type/ave/delta) on step 420000
	+ 2 1.08988 3.02825e-06
	+ 4 0.944897 0
	+ 5 0.999892 1.09295e-05
	+ 6 109.47 0.000688064
	+---------------- Step 420000 ----- CPU = 1390.1816 (sec) ----------------
	+TotEng = -3380.8079 KinEng = 644.6699 Temp = 297.6239
	+PotEng = -4025.4778 E_bond = 1.0626 E_angle = 1.6351
	+E_dihed = 2.0892 E_impro = 0.0000 E_vdwl = 747.3464
	+E_coul = 14733.6928 E_long = -19511.3038 Press = -689.0774
	+Volume = 10848.4871
	+SHAKE stats (type/ave/delta) on step 425000
	+ 2 1.08992 9.23941e-07
	+ 4 0.944933 0
	+ 5 0.99993 3.60045e-06
	+ 6 109.47 0.000401773
	+---------------- Step 425000 ----- CPU = 1406.5208 (sec) ----------------
	+TotEng = -3356.9339 KinEng = 646.3137 Temp = 298.3828
	+PotEng = -4003.2476 E_bond = 0.6580 E_angle = 4.0783
	+E_dihed = 0.6506 E_impro = 0.0000 E_vdwl = 795.9981
	+E_coul = 14707.9943 E_long = -19512.6269 Press = 575.6167
	+Volume = 10954.0083
	+SHAKE stats (type/ave/delta) on step 430000
	+ 2 1.08992 9.86634e-07
	+ 4 0.944929 0
	+ 5 0.999926 6.69255e-06
	+ 6 109.47 0.000753852
	+---------------- Step 430000 ----- CPU = 1423.1384 (sec) ----------------
	+TotEng = -3349.2030 KinEng = 642.4892 Temp = 296.6172
	+PotEng = -3991.6922 E_bond = 1.0538 E_angle = 4.3189
	+E_dihed = 0.5209 E_impro = 0.0000 E_vdwl = 787.5534
	+E_coul = 14727.3691 E_long = -19512.5083 Press = 295.1233
	+Volume = 11087.1366
	+SHAKE stats (type/ave/delta) on step 435000
	+ 2 1.09005 9.22498e-07
	+ 4 0.945048 0
	+ 5 1.00005 3.98188e-06
	+ 6 109.47 0.000378671
	+---------------- Step 435000 ----- CPU = 1439.8845 (sec) ----------------
	+TotEng = -3387.5863 KinEng = 637.9814 Temp = 294.5360
	+PotEng = -4025.5677 E_bond = 0.2168 E_angle = 8.1476
	+E_dihed = 0.2343 E_impro = 0.0000 E_vdwl = 796.8648
	+E_coul = 14679.7372 E_long = -19510.7684 Press = 144.7863
	+Volume = 11016.3614
	+SHAKE stats (type/ave/delta) on step 440000
	+ 2 1.09007 1.92035e-06
	+ 4 0.94506 0
	+ 5 1.00006 5.73912e-06
	+ 6 109.47 0.000541836
	+---------------- Step 440000 ----- CPU = 1456.8993 (sec) ----------------
	+TotEng = -3325.8165 KinEng = 618.7033 Temp = 285.6360
	+PotEng = -3944.5198 E_bond = 0.5013 E_angle = 6.4253
	+E_dihed = 0.2615 E_impro = 0.0000 E_vdwl = 688.3450
	+E_coul = 14869.7079 E_long = -19509.7608 Press = -1197.6688
	+Volume = 10974.6134
	+SHAKE stats (type/ave/delta) on step 445000
	+ 2 1.08999 6.86282e-07
	+ 4 0.944991 0
	+ 5 0.999991 4.84326e-06
	+ 6 109.47 0.000397279
	+---------------- Step 445000 ----- CPU = 1473.9578 (sec) ----------------
	+TotEng = -3367.5206 KinEng = 646.8274 Temp = 298.6200
	+PotEng = -4014.3480 E_bond = 0.0104 E_angle = 3.9921
	+E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 778.9642
	+E_coul = 14716.2300 E_long = -19513.8321 Press = -113.8053
	+Volume = 11032.1531
	+SHAKE stats (type/ave/delta) on step 450000
	+ 2 1.09007 5.84743e-07
	+ 4 0.945057 0
	+ 5 1.00006 5.12926e-06
	+ 6 109.47 0.00041451
	+---------------- Step 450000 ----- CPU = 1490.7974 (sec) ----------------
	+TotEng = -3308.7047 KinEng = 638.5332 Temp = 294.7908
	+PotEng = -3947.2379 E_bond = 0.8912 E_angle = 5.3794
	+E_dihed = 0.3813 E_impro = 0.0000 E_vdwl = 683.7733
	+E_coul = 14870.0349 E_long = -19507.6980 Press = -1481.5343
	+Volume = 11302.2190
	+SHAKE stats (type/ave/delta) on step 455000
	+ 2 1.09008 4.99408e-07
	+ 4 0.945072 0
	+ 5 1.00008 4.52796e-06
	+ 6 109.47 0.000388855
	+---------------- Step 455000 ----- CPU = 1507.2979 (sec) ----------------
	+TotEng = -3414.7051 KinEng = 609.0947 Temp = 281.2000
	+PotEng = -4023.7998 E_bond = 0.9681 E_angle = 3.2717
	+E_dihed = 0.3912 E_impro = 0.0000 E_vdwl = 809.3503
	+E_coul = 14673.4449 E_long = -19511.2261 Press = 746.3732
	+Volume = 10730.8503
	+SHAKE stats (type/ave/delta) on step 460000
	+ 2 1.08992 2.80942e-06
	+ 4 0.944927 0
	+ 5 0.999923 5.28377e-06
	+ 6 109.47 0.000544064
	+---------------- Step 460000 ----- CPU = 1524.2099 (sec) ----------------
	+TotEng = -3345.4609 KinEng = 656.3927 Temp = 303.0360
	+PotEng = -4001.8536 E_bond = 0.8212 E_angle = 3.8019
	+E_dihed = 0.8941 E_impro = 0.0000 E_vdwl = 790.8988
	+E_coul = 14713.9520 E_long = -19512.2216 Press = 861.7174
	+Volume = 10847.1326
	+SHAKE stats (type/ave/delta) on step 465000
	+ 2 1.08999 1.05813e-06
	+ 4 0.944993 0
	+ 5 0.999993 6.25213e-06
	+ 6 109.47 0.000608488
	+---------------- Step 465000 ----- CPU = 1540.9068 (sec) ----------------
	+TotEng = -3328.2686 KinEng = 640.1496 Temp = 295.5371
	+PotEng = -3968.4182 E_bond = 0.4782 E_angle = 3.3460
	+E_dihed = 0.2589 E_impro = 0.0000 E_vdwl = 707.7878
	+E_coul = 14831.7890 E_long = -19512.0782 Press = -1018.2552
	+Volume = 11050.3223
	+SHAKE stats (type/ave/delta) on step 470000
	+ 2 1.09003 1.48534e-07
	+ 4 0.945028 0
	+ 5 1.00003 4.23722e-06
	+ 6 109.47 0.00036118
	+---------------- Step 470000 ----- CPU = 1557.7012 (sec) ----------------
	+TotEng = -3296.1367 KinEng = 673.6011 Temp = 310.9806
	+PotEng = -3969.7378 E_bond = 1.0053 E_angle = 2.8537
	+E_dihed = 0.4296 E_impro = 0.0000 E_vdwl = 756.9904
	+E_coul = 14781.7229 E_long = -19512.7396 Press = -161.8494
	+Volume = 11108.6487
	+SHAKE stats (type/ave/delta) on step 475000
	+ 2 1.09012 1.55229e-06
	+ 4 0.945106 0
	+ 5 1.00011 6.98612e-06
	+ 6 109.47 0.000497148
	+---------------- Step 475000 ----- CPU = 1574.3278 (sec) ----------------
	+TotEng = -3336.9927 KinEng = 627.8224 Temp = 289.8460
	+PotEng = -3964.8152 E_bond = 1.6183 E_angle = 2.3121
	+E_dihed = 0.6167 E_impro = 0.0000 E_vdwl = 747.2181
	+E_coul = 14798.1395 E_long = -19514.7198 Press = -136.2480
	+Volume = 10983.3310
	+SHAKE stats (type/ave/delta) on step 480000
	+ 2 1.08991 5.88478e-06
	+ 4 0.944918 0
	+ 5 0.999914 8.38446e-06
	+ 6 109.47 0.00121694
	+---------------- Step 480000 ----- CPU = 1590.9494 (sec) ----------------
	+TotEng = -3351.2976 KinEng = 661.6899 Temp = 305.4815
	+PotEng = -4012.9875 E_bond = 0.3624 E_angle = 1.8930
	+E_dihed = 0.4770 E_impro = 0.0000 E_vdwl = 833.5632
	+E_coul = 14664.3355 E_long = -19513.6185 Press = 1616.1777
	+Volume = 10704.6601
	+SHAKE stats (type/ave/delta) on step 485000
	+ 2 1.08987 7.05395e-06
	+ 4 0.944885 0
	+ 5 0.999879 6.28554e-06
	+ 6 109.47 0.000553934
	+---------------- Step 485000 ----- CPU = 1607.6862 (sec) ----------------
	+TotEng = -3349.9888 KinEng = 646.9462 Temp = 298.6748
	+PotEng = -3996.9349 E_bond = 0.1110 E_angle = 2.9480
	+E_dihed = 0.5660 E_impro = 0.0000 E_vdwl = 763.7989
	+E_coul = 14750.2604 E_long = -19514.6192 Press = 157.0911
	+Volume = 10899.4396
	+SHAKE stats (type/ave/delta) on step 490000
	+ 2 1.09002 2.62939e-06
	+ 4 0.945019 0
	+ 5 1.00002 1.36769e-05
	+ 6 109.47 0.00110471
	+---------------- Step 490000 ----- CPU = 1624.4574 (sec) ----------------
	+TotEng = -3399.9260 KinEng = 634.8831 Temp = 293.1057
	+PotEng = -4034.8091 E_bond = 1.9484 E_angle = 5.0128
	+E_dihed = 1.3551 E_impro = 0.0000 E_vdwl = 834.4540
	+E_coul = 14634.7553 E_long = -19512.3348 Press = 1109.4295
	+Volume = 10922.1603
	+SHAKE stats (type/ave/delta) on step 495000
	+ 2 1.09014 2.30345e-06
	+ 4 0.945119 0
	+ 5 1.00013 5.64334e-06
	+ 6 109.47 0.000577606
	+---------------- Step 495000 ----- CPU = 1641.1562 (sec) ----------------
	+TotEng = -3350.0335 KinEng = 623.8490 Temp = 288.0116
	+PotEng = -3973.8825 E_bond = 0.2721 E_angle = 6.5728
	+E_dihed = 0.8448 E_impro = 0.0000 E_vdwl = 750.0767
	+E_coul = 14777.9160 E_long = -19509.5649 Press = -228.6498
	+Volume = 11020.7252
	+SHAKE stats (type/ave/delta) on step 500000
	+ 2 1.09014 1.72575e-06
	+ 4 0.945126 0
	+ 5 1.00013 6.12432e-06
	+ 6 109.47 0.000534046
	+---------------- Step 500000 ----- CPU = 1658.1286 (sec) ----------------
	+TotEng = -3379.8614 KinEng = 642.4468 Temp = 296.5976
	+PotEng = -4022.3082 E_bond = 0.2926 E_angle = 3.0088
	+E_dihed = 0.8012 E_impro = 0.0000 E_vdwl = 792.5366
	+E_coul = 14693.8792 E_long = -19512.8267 Press = 76.2930
	+Volume = 10971.7476
	+SHAKE stats (type/ave/delta) on step 505000
	+ 2 1.08995 1.44989e-06
	+ 4 0.94496 0
	+ 5 0.999958 5.10979e-06
	+ 6 109.47 0.000627294
	+---------------- Step 505000 ----- CPU = 1673.5631 (sec) ----------------
	+TotEng = -3387.3807 KinEng = 620.8979 Temp = 286.6492
	+PotEng = -4008.2786 E_bond = 0.3281 E_angle = 3.6003
	+E_dihed = 0.1356 E_impro = 0.0000 E_vdwl = 794.3050
	+E_coul = 14704.1304 E_long = -19510.7779 Press = 120.8377
	+Volume = 11016.8761
	+SHAKE stats (type/ave/delta) on step 510000
	+ 2 1.09008 7.04274e-06
	+ 4 0.945065 0
	+ 5 1.00007 7.29948e-06
	+ 6 109.47 0.000620622
	+---------------- Step 510000 ----- CPU = 1689.1628 (sec) ----------------
	+TotEng = -3465.7752 KinEng = 650.5841 Temp = 300.3543
	+PotEng = -4116.3593 E_bond = 0.7850 E_angle = 3.5966
	+E_dihed = 0.3326 E_impro = 0.0000 E_vdwl = 816.6881
	+E_coul = 14575.7190 E_long = -19513.4806 Press = -152.8554
	+Volume = 11016.4046
	+SHAKE stats (type/ave/delta) on step 515000
	+ 2 1.08984 2.14495e-06
	+ 4 0.94486 0
	+ 5 0.999854 6.97235e-06
	+ 6 109.47 0.000655629
	+---------------- Step 515000 ----- CPU = 1704.9587 (sec) ----------------
	+TotEng = -3390.1742 KinEng = 631.0507 Temp = 291.3364
	+PotEng = -4021.2248 E_bond = 0.7114 E_angle = 6.0247
	+E_dihed = 0.2509 E_impro = 0.0000 E_vdwl = 790.3832
	+E_coul = 14695.3747 E_long = -19513.9698 Press = 401.8575
	+Volume = 10775.1615
	+SHAKE stats (type/ave/delta) on step 520000
	+ 2 1.08996 7.65966e-07
	+ 4 0.944964 0
	+ 5 0.999962 3.87196e-06
	+ 6 109.47 0.000382465
	+---------------- Step 520000 ----- CPU = 1720.0149 (sec) ----------------
	+TotEng = -3295.4511 KinEng = 648.3426 Temp = 299.3195
	+PotEng = -3943.7936 E_bond = 0.5606 E_angle = 4.3234
	+E_dihed = 0.3534 E_impro = 0.0000 E_vdwl = 700.7675
	+E_coul = 14861.4205 E_long = -19511.2189 Press = -974.9133
	+Volume = 11153.4514
	+SHAKE stats (type/ave/delta) on step 525000
	+ 2 1.08996 8.8107e-06
	+ 4 0.944967 0
	+ 5 0.999968 1.10566e-05
	+ 6 109.47 0.00107087
	+---------------- Step 525000 ----- CPU = 1735.1910 (sec) ----------------
	+TotEng = -3309.0919 KinEng = 645.2583 Temp = 297.8956
	+PotEng = -3954.3502 E_bond = 0.2439 E_angle = 7.1710
	+E_dihed = 1.3014 E_impro = 0.0000 E_vdwl = 777.9490
	+E_coul = 14767.4205 E_long = -19508.4360 Press = 980.7227
	+Volume = 10860.4086
	+SHAKE stats (type/ave/delta) on step 530000
	+ 2 1.09001 9.42784e-07
	+ 4 0.945012 0
	+ 5 1.00001 3.86236e-06
	+ 6 109.47 0.000364723
	+---------------- Step 530000 ----- CPU = 1751.6289 (sec) ----------------
	+TotEng = -3352.2777 KinEng = 648.3296 Temp = 299.3135
	+PotEng = -4000.6072 E_bond = 1.3671 E_angle = 4.2170
	+E_dihed = 1.5189 E_impro = 0.0000 E_vdwl = 781.2956
	+E_coul = 14722.9995 E_long = -19512.0053 Press = 345.4581
	+Volume = 10859.6920
	+SHAKE stats (type/ave/delta) on step 535000
	+ 2 1.09002 2.82223e-07
	+ 4 0.945013 0
	+ 5 1.00001 3.97869e-06
	+ 6 109.47 0.000386516
	+---------------- Step 535000 ----- CPU = 1767.8528 (sec) ----------------
	+TotEng = -3398.1619 KinEng = 649.1152 Temp = 299.6762
	+PotEng = -4047.2772 E_bond = 0.7826 E_angle = 3.6564
	+E_dihed = 0.6755 E_impro = 0.0000 E_vdwl = 811.7550
	+E_coul = 14648.7207 E_long = -19512.8674 Press = 326.7612
	+Volume = 11184.5862
	+SHAKE stats (type/ave/delta) on step 540000
	+ 2 1.08991 1.15242e-06
	+ 4 0.944922 0
	+ 5 0.999917 5.98759e-06
	+ 6 109.47 0.000499452
	+---------------- Step 540000 ----- CPU = 1783.5313 (sec) ----------------
	+TotEng = -3360.6194 KinEng = 630.9125 Temp = 291.2726
	+PotEng = -3991.5320 E_bond = 1.8303 E_angle = 2.6492
	+E_dihed = 0.4112 E_impro = 0.0000 E_vdwl = 805.5291
	+E_coul = 14707.0897 E_long = -19509.0414 Press = 748.8061
	+Volume = 10944.3089
	+SHAKE stats (type/ave/delta) on step 545000
	+ 2 1.09006 1.86512e-06
	+ 4 0.945051 0
	+ 5 1.00006 4.85584e-06
	+ 6 109.47 0.00074338
	+---------------- Step 545000 ----- CPU = 1799.4880 (sec) ----------------
	+TotEng = -3336.2359 KinEng = 626.9543 Temp = 289.4452
	+PotEng = -3963.1902 E_bond = 0.6323 E_angle = 2.9862
	+E_dihed = 0.3125 E_impro = 0.0000 E_vdwl = 750.7621
	+E_coul = 14794.5179 E_long = -19512.4012 Press = -47.5376
	+Volume = 11013.2068
	+SHAKE stats (type/ave/delta) on step 550000
	+ 2 1.08994 2.18159e-06
	+ 4 0.944949 0
	+ 5 0.999947 6.26787e-06
	+ 6 109.47 0.000681568
	+---------------- Step 550000 ----- CPU = 1815.5206 (sec) ----------------
	+TotEng = -3322.2810 KinEng = 631.5810 Temp = 291.5812
	+PotEng = -3953.8620 E_bond = 0.0753 E_angle = 4.9893
	+E_dihed = 0.3731 E_impro = 0.0000 E_vdwl = 786.7230
	+E_coul = 14763.7673 E_long = -19509.7899 Press = 11.2220
	+Volume = 11294.6714
	+SHAKE stats (type/ave/delta) on step 555000
	+ 2 1.09002 1.38027e-07
	+ 4 0.945015 1.66533e-15
	+ 5 1.00002 3.85442e-06
	+ 6 109.47 0.000347532
	+---------------- Step 555000 ----- CPU = 1831.7423 (sec) ----------------
	+TotEng = -3298.2016 KinEng = 679.4392 Temp = 313.6758
	+PotEng = -3977.6408 E_bond = 0.7280 E_angle = 2.8456
	+E_dihed = 0.6956 E_impro = 0.0000 E_vdwl = 723.8394
	+E_coul = 14804.0404 E_long = -19509.7898 Press = -154.0221
	+Volume = 10632.4726
	+SHAKE stats (type/ave/delta) on step 560000
	+ 2 1.09006 8.63682e-08
	+ 4 0.945054 0
	+ 5 1.00006 3.72221e-06
	+ 6 109.47 0.000382442
	+---------------- Step 560000 ----- CPU = 1847.9856 (sec) ----------------
	+TotEng = -3388.8058 KinEng = 596.8976 Temp = 275.5690
	+PotEng = -3985.7035 E_bond = 0.2378 E_angle = 3.3068
	+E_dihed = 0.6182 E_impro = 0.0000 E_vdwl = 703.6019
	+E_coul = 14816.6649 E_long = -19510.1331 Press = -1120.3412
	+Volume = 10905.1748
	+SHAKE stats (type/ave/delta) on step 565000
	+ 2 1.09007 9.01196e-07
	+ 4 0.945057 0
	+ 5 1.00006 5.6266e-06
	+ 6 109.47 0.000442345
	+---------------- Step 565000 ----- CPU = 1864.2667 (sec) ----------------
	+TotEng = -3293.1093 KinEng = 655.1954 Temp = 302.4832
	+PotEng = -3948.3048 E_bond = 0.3335 E_angle = 5.0447
	+E_dihed = 0.5775 E_impro = 0.0000 E_vdwl = 712.5188
	+E_coul = 14845.5543 E_long = -19512.3335 Press = -1184.1331
	+Volume = 11301.1493
	+SHAKE stats (type/ave/delta) on step 570000
	+ 2 1.09 1.60328e-06
	+ 4 0.944999 0
	+ 5 0.999999 8.6465e-06
	+ 6 109.47 0.000854162
	+---------------- Step 570000 ----- CPU = 1880.7251 (sec) ----------------
	+TotEng = -3289.4864 KinEng = 682.0314 Temp = 314.8726
	+PotEng = -3971.5177 E_bond = 0.5907 E_angle = 2.9297
	+E_dihed = 0.4350 E_impro = 0.0000 E_vdwl = 755.1681
	+E_coul = 14781.2548 E_long = -19511.8962 Press = 51.3913
	+Volume = 11040.4377
	+SHAKE stats (type/ave/delta) on step 575000
	+ 2 1.09009 1.67772e-06
	+ 4 0.945082 0
	+ 5 1.00009 4.23413e-06
	+ 6 109.47 0.000507334
	+---------------- Step 575000 ----- CPU = 1897.0055 (sec) ----------------
	+TotEng = -3390.8658 KinEng = 642.8947 Temp = 296.8044
	+PotEng = -4033.7605 E_bond = 1.2138 E_angle = 5.8848
	+E_dihed = 1.2302 E_impro = 0.0000 E_vdwl = 799.0931
	+E_coul = 14669.1485 E_long = -19510.3309 Press = 757.0579
	+Volume = 10739.2278
	+SHAKE stats (type/ave/delta) on step 580000
	+ 2 1.09 1.15274e-06
	+ 4 0.945002 0
	+ 5 1 4.91842e-06
	+ 6 109.47 0.000440754
	+---------------- Step 580000 ----- CPU = 1913.2326 (sec) ----------------
	+TotEng = -3405.1464 KinEng = 636.1459 Temp = 293.6887
	+PotEng = -4041.2923 E_bond = 0.5369 E_angle = 4.9860
	+E_dihed = 0.6461 E_impro = 0.0000 E_vdwl = 730.4405
	+E_coul = 14731.0256 E_long = -19508.9275 Press = -1425.2107
	+Volume = 11149.4207
	+SHAKE stats (type/ave/delta) on step 585000
	+ 2 1.09002 5.89092e-07
	+ 4 0.945018 0
	+ 5 1.00002 4.02459e-06
	+ 6 109.47 0.000404058
	+---------------- Step 585000 ----- CPU = 1929.4653 (sec) ----------------
	+TotEng = -3389.3734 KinEng = 606.3754 Temp = 279.9446
	+PotEng = -3995.7488 E_bond = 0.2748 E_angle = 3.0965
	+E_dihed = 1.5121 E_impro = 0.0000 E_vdwl = 786.6295
	+E_coul = 14724.9535 E_long = -19512.2153 Press = 206.7507
	+Volume = 11127.8278
	+SHAKE stats (type/ave/delta) on step 590000
	+ 2 1.09012 1.16495e-06
	+ 4 0.945106 0
	+ 5 1.00011 7.42468e-06
	+ 6 109.47 0.00059536
	+---------------- Step 590000 ----- CPU = 1945.6613 (sec) ----------------
	+TotEng = -3308.5757 KinEng = 648.1827 Temp = 299.2457
	+PotEng = -3956.7585 E_bond = 1.1371 E_angle = 5.2972
	+E_dihed = 0.5491 E_impro = 0.0000 E_vdwl = 757.8299
	+E_coul = 14790.4269 E_long = -19511.9987 Press = 72.5632
	+Volume = 10906.5269
	+SHAKE stats (type/ave/delta) on step 595000
	+ 2 1.08999 1.34276e-06
	+ 4 0.944994 0
	+ 5 0.999992 6.84692e-06
	+ 6 109.47 0.00070671
	+---------------- Step 595000 ----- CPU = 1962.2652 (sec) ----------------
	+TotEng = -3318.2997 KinEng = 642.6943 Temp = 296.7119
	+PotEng = -3960.9940 E_bond = 0.7637 E_angle = 4.6222
	+E_dihed = 0.7457 E_impro = 0.0000 E_vdwl = 756.2850
	+E_coul = 14790.3605 E_long = -19513.7711 Press = -229.2713
	+Volume = 11022.9089
	+SHAKE stats (type/ave/delta) on step 600000
	+ 2 1.09001 5.4051e-07
	+ 4 0.945013 0
	+ 5 1.00001 4.84105e-06
	+ 6 109.47 0.000457057
	+---------------- Step 600000 ----- CPU = 1978.8269 (sec) ----------------
	+TotEng = -3381.8875 KinEng = 640.2967 Temp = 295.6050
	+PotEng = -4022.1842 E_bond = 0.4901 E_angle = 4.8234
	+E_dihed = 2.4721 E_impro = 0.0000 E_vdwl = 747.0620
	+E_coul = 14733.1857 E_long = -19510.2175 Press = -804.8711
	+Volume = 10994.4991
	+SHAKE stats (type/ave/delta) on step 605000
	+ 2 1.08986 3.38982e-06
	+ 4 0.944874 0
	+ 5 0.999869 1.33411e-05
	+ 6 109.47 0.00131959
	+---------------- Step 605000 ----- CPU = 1995.7078 (sec) ----------------
	+TotEng = -3372.7448 KinEng = 645.1659 Temp = 297.8529
	+PotEng = -4017.9107 E_bond = 0.1815 E_angle = 4.7835
	+E_dihed = 0.1086 E_impro = 0.0000 E_vdwl = 720.0435
	+E_coul = 14769.3520 E_long = -19512.3797 Press = -1125.4227
	+Volume = 10975.7907
	+SHAKE stats (type/ave/delta) on step 610000
	+ 2 1.08991 4.3544e-07
	+ 4 0.944922 0
	+ 5 0.999919 3.80426e-06
	+ 6 109.47 0.000365861
	+---------------- Step 610000 ----- CPU = 2012.2162 (sec) ----------------
	+TotEng = -3390.2963 KinEng = 657.4091 Temp = 303.5052
	+PotEng = -4047.7055 E_bond = 1.0040 E_angle = 4.9449
	+E_dihed = 0.3407 E_impro = 0.0000 E_vdwl = 770.6283
	+E_coul = 14687.4417 E_long = -19512.0650 Press = -802.9389
	+Volume = 11062.5388
	+SHAKE stats (type/ave/delta) on step 615000
	+ 2 1.09006 1.00385e-06
	+ 4 0.945055 0
	+ 5 1.00006 5.11953e-06
	+ 6 109.47 0.000533167
	+---------------- Step 615000 ----- CPU = 2028.7065 (sec) ----------------
	+TotEng = -3331.3736 KinEng = 661.1101 Temp = 305.2139
	+PotEng = -3992.4837 E_bond = 0.1516 E_angle = 7.6810
	+E_dihed = 0.7704 E_impro = 0.0000 E_vdwl = 723.8838
	+E_coul = 14789.1305 E_long = -19514.1010 Press = -1013.0399
	+Volume = 10998.0283
	+SHAKE stats (type/ave/delta) on step 620000
	+ 2 1.09004 8.02663e-07
	+ 4 0.945033 0
	+ 5 1.00004 4.96564e-06
	+ 6 109.47 0.00046422
	+---------------- Step 620000 ----- CPU = 2045.1392 (sec) ----------------
	+TotEng = -3359.2318 KinEng = 630.9976 Temp = 291.3119
	+PotEng = -3990.2294 E_bond = 0.7151 E_angle = 3.0356
	+E_dihed = 0.2656 E_impro = 0.0000 E_vdwl = 769.1653
	+E_coul = 14748.8092 E_long = -19512.2202 Press = 215.9206
	+Volume = 10866.0196
	+SHAKE stats (type/ave/delta) on step 625000
	+ 2 1.09002 4.94435e-07
	+ 4 0.945021 0
	+ 5 1.00002 4.63035e-06
	+ 6 109.47 0.000465526
	+---------------- Step 625000 ----- CPU = 2061.6134 (sec) ----------------
	+TotEng = -3317.4193 KinEng = 670.7380 Temp = 309.6588
	+PotEng = -3988.1573 E_bond = 0.8711 E_angle = 4.0669
	+E_dihed = 0.7475 E_impro = 0.0000 E_vdwl = 752.9287
	+E_coul = 14763.7218 E_long = -19510.4934 Press = 173.8376
	+Volume = 10898.3183
	+SHAKE stats (type/ave/delta) on step 630000
	+ 2 1.08998 5.88532e-07
	+ 4 0.944979 0
	+ 5 0.999979 4.42574e-06
	+ 6 109.47 0.000375057
	+---------------- Step 630000 ----- CPU = 2076.8666 (sec) ----------------
	+TotEng = -3331.8623 KinEng = 632.2787 Temp = 291.9033
	+PotEng = -3964.1411 E_bond = 0.5095 E_angle = 3.2354
	+E_dihed = 0.9793 E_impro = 0.0000 E_vdwl = 722.7219
	+E_coul = 14817.6266 E_long = -19509.2137 Press = -743.3779
	+Volume = 11034.5514
	+SHAKE stats (type/ave/delta) on step 635000
	+ 2 1.09007 1.50891e-06
	+ 4 0.945062 0
	+ 5 1.00007 7.35374e-06
	+ 6 109.47 0.000639975
	+---------------- Step 635000 ----- CPU = 2092.3229 (sec) ----------------
	+TotEng = -3316.0062 KinEng = 658.6350 Temp = 304.0712
	+PotEng = -3974.6412 E_bond = 0.0639 E_angle = 4.4499
	+E_dihed = 0.0711 E_impro = 0.0000 E_vdwl = 737.3087
	+E_coul = 14793.1050 E_long = -19509.6399 Press = -287.1022
	+Volume = 10873.4225
	+SHAKE stats (type/ave/delta) on step 640000
	+ 2 1.09014 1.05858e-06
	+ 4 0.945122 0
	+ 5 1.00013 4.55709e-06
	+ 6 109.47 0.000403816
	+---------------- Step 640000 ----- CPU = 2107.5188 (sec) ----------------
	+TotEng = -3279.7177 KinEng = 657.0528 Temp = 303.3407
	+PotEng = -3936.7705 E_bond = 0.2133 E_angle = 4.3351
	+E_dihed = 1.0277 E_impro = 0.0000 E_vdwl = 719.5524
	+E_coul = 14850.4088 E_long = -19512.3079 Press = -640.5654
	+Volume = 11023.2367
	+SHAKE stats (type/ave/delta) on step 645000
	+ 2 1.08993 1.26886e-06
	+ 4 0.94494 0
	+ 5 0.99994 7.19256e-06
	+ 6 109.47 0.000609348
	+---------------- Step 645000 ----- CPU = 2123.1100 (sec) ----------------
	+TotEng = -3302.7110 KinEng = 682.8570 Temp = 315.2537
	+PotEng = -3985.5679 E_bond = 0.0372 E_angle = 3.7804
	+E_dihed = 0.1804 E_impro = 0.0000 E_vdwl = 735.7855
	+E_coul = 14783.2915 E_long = -19508.6430 Press = -395.2596
	+Volume = 10917.7972
	+SHAKE stats (type/ave/delta) on step 650000
	+ 2 1.08993 4.47463e-06
	+ 4 0.944939 0
	+ 5 0.999935 8.46541e-06
	+ 6 109.47 0.00126777
	+---------------- Step 650000 ----- CPU = 2138.9514 (sec) ----------------
	+TotEng = -3391.2406 KinEng = 655.9161 Temp = 302.8159
	+PotEng = -4047.1567 E_bond = 0.7349 E_angle = 3.5503
	+E_dihed = 1.4355 E_impro = 0.0000 E_vdwl = 820.4389
	+E_coul = 14639.0967 E_long = -19512.4130 Press = 936.1543
	+Volume = 10833.9707
	+SHAKE stats (type/ave/delta) on step 655000
	+ 2 1.08983 1.31745e-06
	+ 4 0.944851 0
	+ 5 0.999843 5.00301e-06
	+ 6 109.47 0.000401618
	+---------------- Step 655000 ----- CPU = 2155.4704 (sec) ----------------
	+TotEng = -3296.9343 KinEng = 692.4131 Temp = 319.6655
	+PotEng = -3989.3474 E_bond = 0.6215 E_angle = 7.0148
	+E_dihed = 0.9912 E_impro = 0.0000 E_vdwl = 734.5424
	+E_coul = 14779.8423 E_long = -19512.3596 Press = -503.4820
	+Volume = 10834.4589
	+SHAKE stats (type/ave/delta) on step 660000
	+ 2 1.09 1.57144e-06
	+ 4 0.945002 0
	+ 5 1 1.01156e-05
	+ 6 109.47 0.000608034
	+---------------- Step 660000 ----- CPU = 2172.2516 (sec) ----------------
	+TotEng = -3368.0153 KinEng = 654.8490 Temp = 302.3233
	+PotEng = -4022.8643 E_bond = 0.0440 E_angle = 5.3146
	+E_dihed = 0.2416 E_impro = 0.0000 E_vdwl = 833.8730
	+E_coul = 14648.3455 E_long = -19510.6829 Press = 607.4825
	+Volume = 11229.7422
	+SHAKE stats (type/ave/delta) on step 665000
	+ 2 1.08993 7.57358e-07
	+ 4 0.944943 0
	+ 5 0.999941 3.76452e-06
	+ 6 109.47 0.000372715
	+---------------- Step 665000 ----- CPU = 2188.7037 (sec) ----------------
	+TotEng = -3373.5224 KinEng = 642.4949 Temp = 296.6198
	+PotEng = -4016.0173 E_bond = 0.1890 E_angle = 4.0993
	+E_dihed = 0.9266 E_impro = 0.0000 E_vdwl = 772.2226
	+E_coul = 14718.1981 E_long = -19511.6529 Press = -337.9830
	+Volume = 11097.7491
	+SHAKE stats (type/ave/delta) on step 670000
	+ 2 1.0899 2.64071e-06
	+ 4 0.944914 0
	+ 5 0.999909 6.2131e-06
	+ 6 109.47 0.000627937
	+---------------- Step 670000 ----- CPU = 2205.2337 (sec) ----------------
	+TotEng = -3319.0970 KinEng = 635.7548 Temp = 293.5081
	+PotEng = -3954.8518 E_bond = 0.1762 E_angle = 5.1062
	+E_dihed = 0.1371 E_impro = 0.0000 E_vdwl = 739.7343
	+E_coul = 14813.8992 E_long = -19513.9048 Press = -430.7662
	+Volume = 11007.3521
	+SHAKE stats (type/ave/delta) on step 675000
	+ 2 1.09003 2.31699e-07
	+ 4 0.945023 0
	+ 5 1.00003 3.9079e-06
	+ 6 109.47 0.000361694
	+---------------- Step 675000 ----- CPU = 2221.9780 (sec) ----------------
	+TotEng = -3368.0673 KinEng = 649.9940 Temp = 300.0819
	+PotEng = -4018.0613 E_bond = 1.3253 E_angle = 3.2472
	+E_dihed = 0.2604 E_impro = 0.0000 E_vdwl = 769.8140
	+E_coul = 14717.8217 E_long = -19510.5297 Press = -250.2360
	+Volume = 10867.3897
	+SHAKE stats (type/ave/delta) on step 680000
	+ 2 1.09 6.52624e-07
	+ 4 0.945001 0
	+ 5 1 3.73153e-06
	+ 6 109.47 0.000338212
	+---------------- Step 680000 ----- CPU = 2238.4620 (sec) ----------------
	+TotEng = -3337.1203 KinEng = 645.6969 Temp = 298.0981
	+PotEng = -3982.8172 E_bond = 0.0021 E_angle = 4.7730
	+E_dihed = 0.3170 E_impro = 0.0000 E_vdwl = 793.0648
	+E_coul = 14728.1759 E_long = -19509.1500 Press = 714.8781
	+Volume = 10889.8077
	+SHAKE stats (type/ave/delta) on step 685000
	+ 2 1.08992 3.9449e-08
	+ 4 0.944928 0
	+ 5 0.999925 3.51801e-06
	+ 6 109.47 0.000347556
	+---------------- Step 685000 ----- CPU = 2255.1813 (sec) ----------------
	+TotEng = -3340.5763 KinEng = 646.7275 Temp = 298.5738
	+PotEng = -3987.3037 E_bond = 0.3741 E_angle = 1.9598
	+E_dihed = 0.0250 E_impro = 0.0000 E_vdwl = 763.9155
	+E_coul = 14759.2495 E_long = -19512.8277 Press = 85.1101
	+Volume = 10862.0226
	+SHAKE stats (type/ave/delta) on step 690000
	+ 2 1.08997 1.41546e-06
	+ 4 0.944976 0
	+ 5 0.999977 1.07463e-05
	+ 6 109.47 0.000909326
	+---------------- Step 690000 ----- CPU = 2271.7362 (sec) ----------------
	+TotEng = -3328.2494 KinEng = 664.4115 Temp = 306.7380
	+PotEng = -3992.6609 E_bond = 1.7411 E_angle = 2.6232
	+E_dihed = 1.6178 E_impro = 0.0000 E_vdwl = 721.2357
	+E_coul = 14793.4986 E_long = -19513.3773 Press = -821.6515
	+Volume = 10974.5990
	+SHAKE stats (type/ave/delta) on step 695000
	+ 2 1.09 9.41634e-07
	+ 4 0.944999 0
	+ 5 1 5.1528e-06
	+ 6 109.47 0.000515286
	+---------------- Step 695000 ----- CPU = 2288.1674 (sec) ----------------
	+TotEng = -3332.7387 KinEng = 642.3934 Temp = 296.5729
	+PotEng = -3975.1321 E_bond = 0.0881 E_angle = 3.5054
	+E_dihed = 1.5244 E_impro = 0.0000 E_vdwl = 718.9446
	+E_coul = 14813.4511 E_long = -19512.6457 Press = -709.6340
	+Volume = 11011.3306
	+SHAKE stats (type/ave/delta) on step 700000
	+ 2 1.09001 1.6043e-06
	+ 4 0.945008 0
	+ 5 1.00001 1.47202e-05
	+ 6 109.47 0.00187717
	+---------------- Step 700000 ----- CPU = 2304.5044 (sec) ----------------
	+TotEng = -3299.4698 KinEng = 646.2787 Temp = 298.3666
	+PotEng = -3945.7485 E_bond = 0.5926 E_angle = 2.1513
	+E_dihed = 0.1965 E_impro = 0.0000 E_vdwl = 729.9609
	+E_coul = 14833.7119 E_long = -19512.3617 Press = -447.2285
	+Volume = 11092.6070
	+SHAKE stats (type/ave/delta) on step 705000
	+ 2 1.09007 1.15759e-07
	+ 4 0.94506 0
	+ 5 1.00006 4.68331e-06
	+ 6 109.47 0.000395489
	+---------------- Step 705000 ----- CPU = 2321.2460 (sec) ----------------
	+TotEng = -3370.4289 KinEng = 656.0439 Temp = 302.8750
	+PotEng = -4026.4728 E_bond = 0.7659 E_angle = 3.8427
	+E_dihed = 0.7904 E_impro = 0.0000 E_vdwl = 793.8834
	+E_coul = 14686.1890 E_long = -19511.9440 Press = 137.5538
	+Volume = 10865.9034
	+SHAKE stats (type/ave/delta) on step 710000
	+ 2 1.09005 9.08465e-07
	+ 4 0.945047 0
	+ 5 1.00005 4.5704e-06
	+ 6 109.47 0.000396592
	+---------------- Step 710000 ----- CPU = 2337.8714 (sec) ----------------
	+TotEng = -3364.0465 KinEng = 593.1120 Temp = 273.8213
	+PotEng = -3957.1586 E_bond = 0.3551 E_angle = 2.5764
	+E_dihed = 0.3287 E_impro = 0.0000 E_vdwl = 790.9759
	+E_coul = 14761.9445 E_long = -19513.3392 Press = 264.0083
	+Volume = 11203.0317
	+SHAKE stats (type/ave/delta) on step 715000
	+ 2 1.08998 6.78621e-07
	+ 4 0.944978 0
	+ 5 0.999978 3.94602e-06
	+ 6 109.47 0.000414975
	+---------------- Step 715000 ----- CPU = 2354.4214 (sec) ----------------
	+TotEng = -3400.8998 KinEng = 624.4058 Temp = 288.2686
	+PotEng = -4025.3056 E_bond = 0.5658 E_angle = 3.6743
	+E_dihed = 1.0385 E_impro = 0.0000 E_vdwl = 764.8902
	+E_coul = 14717.4841 E_long = -19512.9584 Press = -428.3133
	+Volume = 10907.3571
	+SHAKE stats (type/ave/delta) on step 720000
	+ 2 1.09001 1.51298e-06
	+ 4 0.945009 0
	+ 5 1.00001 7.22233e-06
	+ 6 109.47 0.000727019
	+---------------- Step 720000 ----- CPU = 2371.1030 (sec) ----------------
	+TotEng = -3384.5747 KinEng = 646.4758 Temp = 298.4577
	+PotEng = -4031.0504 E_bond = 0.1498 E_angle = 5.0492
	+E_dihed = 1.3531 E_impro = 0.0000 E_vdwl = 810.5526
	+E_coul = 14664.3841 E_long = -19512.5393 Press = 913.4755
	+Volume = 10729.0265
	+SHAKE stats (type/ave/delta) on step 725000
	+ 2 1.09004 1.63793e-07
	+ 4 0.945033 0
	+ 5 1.00004 3.92376e-06
	+ 6 109.47 0.000382857
	+---------------- Step 725000 ----- CPU = 2388.0104 (sec) ----------------
	+TotEng = -3397.8623 KinEng = 659.0294 Temp = 304.2533
	+PotEng = -4056.8917 E_bond = 0.1036 E_angle = 2.6418
	+E_dihed = 0.3056 E_impro = 0.0000 E_vdwl = 856.2588
	+E_coul = 14596.7363 E_long = -19512.9379 Press = 1250.8007
	+Volume = 10933.7686
	+SHAKE stats (type/ave/delta) on step 730000
	+ 2 1.09 6.87713e-08
	+ 4 0.944996 0
	+ 5 0.999996 3.37523e-06
	+ 6 109.47 0.000359369
	+---------------- Step 730000 ----- CPU = 2404.5915 (sec) ----------------
	+TotEng = -3268.8540 KinEng = 674.3295 Temp = 311.3169
	+PotEng = -3943.1835 E_bond = 0.1443 E_angle = 3.2241
	+E_dihed = 1.7509 E_impro = 0.0000 E_vdwl = 690.9829
	+E_coul = 14873.0196 E_long = -19512.3053 Press = -962.8847
	+Volume = 11128.5301
	+SHAKE stats (type/ave/delta) on step 735000
	+ 2 1.09005 8.12586e-07
	+ 4 0.945048 0
	+ 5 1.00005 5.98904e-06
	+ 6 109.47 0.000677708
	+---------------- Step 735000 ----- CPU = 2421.0725 (sec) ----------------
	+TotEng = -3301.4787 KinEng = 659.7152 Temp = 304.5699
	+PotEng = -3961.1939 E_bond = 0.8136 E_angle = 2.9836
	+E_dihed = 0.6262 E_impro = 0.0000 E_vdwl = 774.3274
	+E_coul = 14768.8976 E_long = -19508.8423 Press = 238.5646
	+Volume = 11039.3417
	+SHAKE stats (type/ave/delta) on step 740000
	+ 2 1.08995 1.1374e-06
	+ 4 0.944959 0
	+ 5 0.999957 7.40453e-06
	+ 6 109.47 0.000594286
	+---------------- Step 740000 ----- CPU = 2437.7653 (sec) ----------------
	+TotEng = -3303.5379 KinEng = 641.0251 Temp = 295.9412
	+PotEng = -3944.5630 E_bond = 0.6875 E_angle = 4.9340
	+E_dihed = 0.5018 E_impro = 0.0000 E_vdwl = 736.5085
	+E_coul = 14824.4866 E_long = -19511.6815 Press = -746.2599
	+Volume = 11369.9111
	+SHAKE stats (type/ave/delta) on step 745000
	+ 2 1.08995 1.73178e-06
	+ 4 0.944954 0
	+ 5 0.999951 5.87327e-06
	+ 6 109.47 0.000580155
	+---------------- Step 745000 ----- CPU = 2454.3847 (sec) ----------------
	+TotEng = -3380.9943 KinEng = 648.6434 Temp = 299.4584
	+PotEng = -4029.6376 E_bond = 0.5946 E_angle = 5.8289
	+E_dihed = 0.8826 E_impro = 0.0000 E_vdwl = 792.8024
	+E_coul = 14684.1589 E_long = -19513.9050 Press = 222.3009
	+Volume = 10817.7974
	+SHAKE stats (type/ave/delta) on step 750000
	+ 2 1.09001 1.35671e-06
	+ 4 0.945014 0
	+ 5 1.00001 8.03904e-06
	+ 6 109.47 0.000933044
	+---------------- Step 750000 ----- CPU = 2471.0780 (sec) ----------------
	+TotEng = -3316.5166 KinEng = 675.7358 Temp = 311.9661
	+PotEng = -3992.2525 E_bond = 0.9607 E_angle = 2.4583
	+E_dihed = 0.5990 E_impro = 0.0000 E_vdwl = 749.7112
	+E_coul = 14766.8939 E_long = -19512.8755 Press = -466.6989
	+Volume = 11034.6913
	+SHAKE stats (type/ave/delta) on step 755000
	+ 2 1.09003 3.07666e-06
	+ 4 0.945026 0
	+ 5 1.00003 5.21931e-06
	+ 6 109.47 0.000465758
	+---------------- Step 755000 ----- CPU = 2486.3569 (sec) ----------------
	+TotEng = -3337.5102 KinEng = 690.7891 Temp = 318.9157
	+PotEng = -4028.2993 E_bond = 0.4094 E_angle = 2.5615
	+E_dihed = 0.2281 E_impro = 0.0000 E_vdwl = 828.7340
	+E_coul = 14650.6008 E_long = -19510.8330 Press = 484.8669
	+Volume = 11295.0763
	+SHAKE stats (type/ave/delta) on step 760000
	+ 2 1.09003 1.48053e-06
	+ 4 0.945022 0
	+ 5 1.00002 1.0816e-05
	+ 6 109.47 0.000752112
	+---------------- Step 760000 ----- CPU = 2501.5872 (sec) ----------------
	+TotEng = -3427.8264 KinEng = 609.8720 Temp = 281.5588
	+PotEng = -4037.6984 E_bond = 0.4534 E_angle = 2.5869
	+E_dihed = 0.0999 E_impro = 0.0000 E_vdwl = 738.8067
	+E_coul = 14733.5477 E_long = -19513.1930 Press = -749.8233
	+Volume = 10996.5660
	+SHAKE stats (type/ave/delta) on step 765000
	+ 2 1.0901 1.05674e-06
	+ 4 0.94509 0
	+ 5 1.0001 7.41385e-06
	+ 6 109.47 0.000573533
	+---------------- Step 765000 ----- CPU = 2517.0341 (sec) ----------------
	+TotEng = -3399.3032 KinEng = 625.3625 Temp = 288.7103
	+PotEng = -4024.6657 E_bond = 0.1579 E_angle = 3.4720
	+E_dihed = 1.1388 E_impro = 0.0000 E_vdwl = 761.6370
	+E_coul = 14719.7538 E_long = -19510.8253 Press = -577.3093
	+Volume = 11189.7670
	+SHAKE stats (type/ave/delta) on step 770000
	+ 2 1.08998 9.65989e-07
	+ 4 0.944979 0
	+ 5 0.999978 5.46148e-06
	+ 6 109.47 0.000520313
	+---------------- Step 770000 ----- CPU = 2532.3283 (sec) ----------------
	+TotEng = -3303.0997 KinEng = 686.8938 Temp = 317.1174
	+PotEng = -3989.9935 E_bond = 0.3176 E_angle = 6.0181
	+E_dihed = 0.6440 E_impro = 0.0000 E_vdwl = 718.0080
	+E_coul = 14797.8705 E_long = -19512.8518 Press = -592.1673
	+Volume = 10786.0831
	+SHAKE stats (type/ave/delta) on step 775000
	+ 2 1.08989 4.81468e-07
	+ 4 0.944905 0
	+ 5 0.999901 3.99088e-06
	+ 6 109.47 0.000378314
	+---------------- Step 775000 ----- CPU = 2547.0687 (sec) ----------------
	+TotEng = -3446.1204 KinEng = 627.2982 Temp = 289.6040
	+PotEng = -4073.4187 E_bond = 0.0798 E_angle = 2.6781
	+E_dihed = 0.8494 E_impro = 0.0000 E_vdwl = 788.5196
	+E_coul = 14648.8185 E_long = -19514.3640 Press = 105.0855
	+Volume = 10794.6966
	+SHAKE stats (type/ave/delta) on step 780000
	+ 2 1.09005 5.50779e-07
	+ 4 0.945043 0
	+ 5 1.00005 5.61473e-06
	+ 6 109.47 0.000549909
	+---------------- Step 780000 ----- CPU = 2563.2340 (sec) ----------------
	+TotEng = -3329.4885 KinEng = 657.3955 Temp = 303.4990
	+PotEng = -3986.8840 E_bond = 0.1514 E_angle = 6.2145
	+E_dihed = 0.1097 E_impro = 0.0000 E_vdwl = 793.2367
	+E_coul = 14726.5894 E_long = -19513.1858 Press = 231.4813
	+Volume = 11193.7836
	+SHAKE stats (type/ave/delta) on step 785000
	+ 2 1.08988 1.26505e-06
	+ 4 0.944899 0
	+ 5 0.999894 4.59534e-06
	+ 6 109.47 0.00044268
	+---------------- Step 785000 ----- CPU = 2579.4477 (sec) ----------------
	+TotEng = -3298.7965 KinEng = 658.2442 Temp = 303.8908
	+PotEng = -3957.0407 E_bond = 0.0164 E_angle = 3.1728
	+E_dihed = 0.6118 E_impro = 0.0000 E_vdwl = 777.9277
	+E_coul = 14772.1874 E_long = -19510.9569 Press = 689.9447
	+Volume = 10967.6021
	+SHAKE stats (type/ave/delta) on step 790000
	+ 2 1.08999 3.31294e-07
	+ 4 0.944995 0
	+ 5 0.999995 4.17145e-06
	+ 6 109.47 0.000410847
	+---------------- Step 790000 ----- CPU = 2596.4760 (sec) ----------------
	+TotEng = -3364.7510 KinEng = 644.9928 Temp = 297.7730
	+PotEng = -4009.7438 E_bond = 0.9704 E_angle = 3.4794
	+E_dihed = 0.7273 E_impro = 0.0000 E_vdwl = 753.8344
	+E_coul = 14740.5586 E_long = -19509.3138 Press = -347.6725
	+Volume = 10854.6081
	+SHAKE stats (type/ave/delta) on step 795000
	+ 2 1.08993 3.01532e-07
	+ 4 0.944941 0
	+ 5 0.999939 5.72528e-06
	+ 6 109.47 0.000471864
	+---------------- Step 795000 ----- CPU = 2613.3136 (sec) ----------------
	+TotEng = -3330.1584 KinEng = 651.5829 Temp = 300.8154
	+PotEng = -3981.7412 E_bond = 0.3352 E_angle = 1.3391
	+E_dihed = 0.2466 E_impro = 0.0000 E_vdwl = 736.2932
	+E_coul = 14790.3160 E_long = -19510.2713 Press = -552.5015
	+Volume = 11094.5246
	+SHAKE stats (type/ave/delta) on step 800000
	+ 2 1.09014 1.28871e-06
	+ 4 0.945121 0
	+ 5 1.00013 5.46071e-06
	+ 6 109.47 0.000456658
	+---------------- Step 800000 ----- CPU = 2630.0002 (sec) ----------------
	+TotEng = -3343.4011 KinEng = 647.5960 Temp = 298.9748
	+PotEng = -3990.9972 E_bond = 0.2231 E_angle = 1.8418
	+E_dihed = 1.3925 E_impro = 0.0000 E_vdwl = 761.6570
	+E_coul = 14752.5780 E_long = -19508.6896 Press = 194.6748
	+Volume = 10658.7625
	+SHAKE stats (type/ave/delta) on step 805000
	+ 2 1.08996 8.32091e-08
	+ 4 0.944965 0
	+ 5 0.999964 4.26077e-06
	+ 6 109.47 0.000356195
	+---------------- Step 805000 ----- CPU = 2646.5180 (sec) ----------------
	+TotEng = -3301.7761 KinEng = 653.3069 Temp = 301.6114
	+PotEng = -3955.0830 E_bond = 1.0403 E_angle = 4.0260
	+E_dihed = 0.4826 E_impro = 0.0000 E_vdwl = 739.2142
	+E_coul = 14810.3421 E_long = -19510.1883 Press = -338.6480
	+Volume = 11081.3224
	+SHAKE stats (type/ave/delta) on step 810000
	+ 2 1.08992 7.9878e-07
	+ 4 0.944929 0
	+ 5 0.999925 5.73848e-06
	+ 6 109.47 0.000558535
	+---------------- Step 810000 ----- CPU = 2663.2987 (sec) ----------------
	+TotEng = -3325.1998 KinEng = 660.6689 Temp = 305.0102
	+PotEng = -3985.8687 E_bond = 0.2097 E_angle = 3.9176
	+E_dihed = 0.7014 E_impro = 0.0000 E_vdwl = 738.8092
	+E_coul = 14783.4794 E_long = -19512.9859 Press = -123.0521
	+Volume = 10888.6677
	+SHAKE stats (type/ave/delta) on step 815000
	+ 2 1.09004 1.14559e-06
	+ 4 0.945034 0
	+ 5 1.00004 6.16133e-06
	+ 6 109.47 0.000537153
	+---------------- Step 815000 ----- CPU = 2680.3205 (sec) ----------------
	+TotEng = -3308.0094 KinEng = 654.8734 Temp = 302.3346
	+PotEng = -3962.8827 E_bond = 0.9274 E_angle = 3.5432
	+E_dihed = 1.1982 E_impro = 0.0000 E_vdwl = 757.4790
	+E_coul = 14784.2952 E_long = -19510.3258 Press = 15.3616
	+Volume = 11313.9846
	+SHAKE stats (type/ave/delta) on step 820000
	+ 2 1.09 9.6519e-07
	+ 4 0.945003 0
	+ 5 1 9.39541e-06
	+ 6 109.47 0.000804458
	+---------------- Step 820000 ----- CPU = 2696.9231 (sec) ----------------
	+TotEng = -3381.4558 KinEng = 631.8358 Temp = 291.6988
	+PotEng = -4013.2916 E_bond = 0.5561 E_angle = 2.9797
	+E_dihed = 0.3120 E_impro = 0.0000 E_vdwl = 750.1410
	+E_coul = 14746.5346 E_long = -19513.8150 Press = -731.1339
	+Volume = 11112.6620
	+SHAKE stats (type/ave/delta) on step 825000
	+ 2 1.08997 1.33259e-06
	+ 4 0.944974 0
	+ 5 0.999974 8.13997e-06
	+ 6 109.47 0.000635567
	+---------------- Step 825000 ----- CPU = 2713.4546 (sec) ----------------
	+TotEng = -3321.3911 KinEng = 637.8557 Temp = 294.4780
	+PotEng = -3959.2468 E_bond = 1.5724 E_angle = 4.7031
	+E_dihed = 1.8032 E_impro = 0.0000 E_vdwl = 786.5010
	+E_coul = 14754.9369 E_long = -19508.7634 Press = 465.6949
	+Volume = 10984.1727
	+SHAKE stats (type/ave/delta) on step 830000
	+ 2 1.09004 8.25151e-07
	+ 4 0.945038 0
	+ 5 1.00004 5.08278e-06
	+ 6 109.47 0.000568101
	+---------------- Step 830000 ----- CPU = 2729.7949 (sec) ----------------
	+TotEng = -3381.8018 KinEng = 636.2063 Temp = 293.7166
	+PotEng = -4018.0081 E_bond = 0.2614 E_angle = 2.8888
	+E_dihed = 1.4160 E_impro = 0.0000 E_vdwl = 803.3265
	+E_coul = 14686.6869 E_long = -19512.5876 Press = 280.2756
	+Volume = 11077.8449
	+SHAKE stats (type/ave/delta) on step 835000
	+ 2 1.09009 6.72695e-07
	+ 4 0.945075 0
	+ 5 1.00008 3.92523e-06
	+ 6 109.47 0.000389242
	+---------------- Step 835000 ----- CPU = 2746.1420 (sec) ----------------
	+TotEng = -3393.7217 KinEng = 607.9322 Temp = 280.6633
	+PotEng = -4001.6539 E_bond = 0.1104 E_angle = 4.0519
	+E_dihed = 0.5856 E_impro = 0.0000 E_vdwl = 777.3811
	+E_coul = 14728.3093 E_long = -19512.0921 Press = -386.8175
	+Volume = 11161.9530
	+SHAKE stats (type/ave/delta) on step 840000
	+ 2 1.08996 6.37921e-07
	+ 4 0.944964 0
	+ 5 0.999963 6.14692e-06
	+ 6 109.47 0.000624342
	+---------------- Step 840000 ----- CPU = 2762.5032 (sec) ----------------
	+TotEng = -3323.6709 KinEng = 648.2519 Temp = 299.2776
	+PotEng = -3971.9228 E_bond = 1.4477 E_angle = 4.2466
	+E_dihed = 0.3156 E_impro = 0.0000 E_vdwl = 745.1425
	+E_coul = 14786.9238 E_long = -19509.9990 Press = -341.3041
	+Volume = 10931.9102
	+SHAKE stats (type/ave/delta) on step 845000
	+ 2 1.09012 3.41314e-06
	+ 4 0.9451 0
	+ 5 1.00011 8.49163e-06
	+ 6 109.47 0.000991899
	+---------------- Step 845000 ----- CPU = 2778.9334 (sec) ----------------
	+TotEng = -3354.3761 KinEng = 670.6813 Temp = 309.6326
	+PotEng = -4025.0574 E_bond = 0.0559 E_angle = 4.4902
	+E_dihed = 1.5608 E_impro = 0.0000 E_vdwl = 771.0057
	+E_coul = 14709.8358 E_long = -19512.0058 Press = -261.6454
	+Volume = 10924.0603
	+SHAKE stats (type/ave/delta) on step 850000
	+ 2 1.09002 1.87892e-06
	+ 4 0.945018 0
	+ 5 1.00002 6.5771e-06
	+ 6 109.47 0.000452768
	+---------------- Step 850000 ----- CPU = 2795.1818 (sec) ----------------
	+TotEng = -3300.8884 KinEng = 663.4141 Temp = 306.2776
	+PotEng = -3964.3025 E_bond = 0.4602 E_angle = 6.4986
	+E_dihed = 1.2331 E_impro = 0.0000 E_vdwl = 682.1820
	+E_coul = 14855.4489 E_long = -19510.1253 Press = -1462.0800
	+Volume = 11026.5530
	+SHAKE stats (type/ave/delta) on step 855000
	+ 2 1.09014 3.91321e-07
	+ 4 0.945121 0
	+ 5 1.00013 3.77811e-06
	+ 6 109.47 0.000387475
	+---------------- Step 855000 ----- CPU = 2811.8090 (sec) ----------------
	+TotEng = -3374.0659 KinEng = 638.9958 Temp = 295.0044
	+PotEng = -4013.0616 E_bond = 2.4529 E_angle = 3.1393
	+E_dihed = 0.0974 E_impro = 0.0000 E_vdwl = 778.9816
	+E_coul = 14714.1321 E_long = -19511.8650 Press = -492.6520
	+Volume = 11116.6788
	+SHAKE stats (type/ave/delta) on step 860000
	+ 2 1.09011 1.31253e-07
	+ 4 0.945097 0
	+ 5 1.0001 3.66662e-06
	+ 6 109.47 0.000364998
	+---------------- Step 860000 ----- CPU = 2828.7827 (sec) ----------------
	+TotEng = -3379.0430 KinEng = 653.8005 Temp = 301.8393
	+PotEng = -4032.8435 E_bond = 0.2901 E_angle = 3.6302
	+E_dihed = 0.6245 E_impro = 0.0000 E_vdwl = 756.2875
	+E_coul = 14717.7243 E_long = -19511.4000 Press = -819.6541
	+Volume = 11068.4446
	+SHAKE stats (type/ave/delta) on step 865000
	+ 2 1.08998 2.61601e-06
	+ 4 0.944981 0
	+ 5 0.999986 1.78694e-05
	+ 6 109.47 0.0012249
	+---------------- Step 865000 ----- CPU = 2845.5118 (sec) ----------------
	+TotEng = -3328.0034 KinEng = 639.6009 Temp = 295.2838
	+PotEng = -3967.6043 E_bond = 0.9916 E_angle = 2.5769
	+E_dihed = 0.4350 E_impro = 0.0000 E_vdwl = 752.3117
	+E_coul = 14785.8201 E_long = -19509.7397 Press = -196.0546
	+Volume = 10868.7308
	+SHAKE stats (type/ave/delta) on step 870000
	+ 2 1.09018 9.72272e-07
	+ 4 0.945155 0
	+ 5 1.00017 5.95727e-06
	+ 6 109.47 0.000553727
	+---------------- Step 870000 ----- CPU = 2862.5706 (sec) ----------------
	+TotEng = -3313.0121 KinEng = 662.4914 Temp = 305.8516
	+PotEng = -3975.5035 E_bond = 1.2660 E_angle = 3.4546
	+E_dihed = 2.2485 E_impro = 0.0000 E_vdwl = 737.1580
	+E_coul = 14791.8299 E_long = -19511.4607 Press = -235.4781
	+Volume = 11048.1079
	+SHAKE stats (type/ave/delta) on step 875000
	+ 2 1.09005 4.24751e-07
	+ 4 0.94504 0
	+ 5 1.00004 4.51354e-06
	+ 6 109.47 0.000387749
	+---------------- Step 875000 ----- CPU = 2879.6410 (sec) ----------------
	+TotEng = -3381.2335 KinEng = 650.4381 Temp = 300.2869
	+PotEng = -4031.6716 E_bond = 0.2032 E_angle = 4.3493
	+E_dihed = 0.2037 E_impro = 0.0000 E_vdwl = 775.0705
	+E_coul = 14700.3316 E_long = -19511.8300 Press = -63.4381
	+Volume = 10922.3055
	+SHAKE stats (type/ave/delta) on step 880000
	+ 2 1.09004 6.66402e-07
	+ 4 0.945037 0
	+ 5 1.00004 7.08637e-06
	+ 6 109.47 0.00061856
	+---------------- Step 880000 ----- CPU = 2895.4930 (sec) ----------------
	+TotEng = -3329.4865 KinEng = 657.0367 Temp = 303.3333
	+PotEng = -3986.5232 E_bond = 0.0032 E_angle = 1.5068
	+E_dihed = 0.7630 E_impro = 0.0000 E_vdwl = 778.2405
	+E_coul = 14743.8030 E_long = -19510.8397 Press = 144.1842
	+Volume = 10998.6463
	+SHAKE stats (type/ave/delta) on step 885000
	+ 2 1.09003 6.07662e-06
	+ 4 0.945025 0
	+ 5 1.00003 2.14229e-05
	+ 6 109.47 0.00141326
	+---------------- Step 885000 ----- CPU = 2911.2126 (sec) ----------------
	+TotEng = -3343.4419 KinEng = 658.2462 Temp = 303.8917
	+PotEng = -4001.6881 E_bond = 0.3037 E_angle = 2.6339
	+E_dihed = 0.2485 E_impro = 0.0000 E_vdwl = 746.2407
	+E_coul = 14758.9394 E_long = -19510.0544 Press = -236.6757
	+Volume = 10787.0088
	+SHAKE stats (type/ave/delta) on step 890000
	+ 2 1.09004 6.89178e-07
	+ 4 0.945037 0
	+ 5 1.00004 5.36652e-06
	+ 6 109.47 0.000437015
	+---------------- Step 890000 ----- CPU = 2926.8391 (sec) ----------------
	+TotEng = -3390.6461 KinEng = 654.4713 Temp = 302.1489
	+PotEng = -4045.1174 E_bond = 0.4853 E_angle = 2.7868
	+E_dihed = 0.6242 E_impro = 0.0000 E_vdwl = 781.2754
	+E_coul = 14682.5046 E_long = -19512.7937 Press = 176.6224
	+Volume = 10786.8344
	+SHAKE stats (type/ave/delta) on step 895000
	+ 2 1.09009 1.20702e-06
	+ 4 0.94508 0
	+ 5 1.00009 5.8308e-06
	+ 6 109.47 0.000539271
	+---------------- Step 895000 ----- CPU = 2942.5160 (sec) ----------------
	+TotEng = -3359.8999 KinEng = 643.7465 Temp = 297.1976
	+PotEng = -4003.6463 E_bond = 0.4729 E_angle = 5.7794
	+E_dihed = 0.1750 E_impro = 0.0000 E_vdwl = 795.1252
	+E_coul = 14705.4291 E_long = -19510.6280 Press = 589.1233
	+Volume = 10822.4583
	+SHAKE stats (type/ave/delta) on step 900000
	+ 2 1.08996 6.92541e-07
	+ 4 0.944969 0
	+ 5 0.999967 4.55819e-06
	+ 6 109.47 0.000448175
	+---------------- Step 900000 ----- CPU = 2958.0015 (sec) ----------------
	+TotEng = -3239.5736 KinEng = 659.5700 Temp = 304.5028
	+PotEng = -3899.1436 E_bond = 1.3543 E_angle = 5.0846
	+E_dihed = 0.4576 E_impro = 0.0000 E_vdwl = 683.6070
	+E_coul = 14919.5089 E_long = -19509.1561 Press = -1380.9196
	+Volume = 11245.8365
	+SHAKE stats (type/ave/delta) on step 905000
	+ 2 1.09001 1.20467e-06
	+ 4 0.945006 0
	+ 5 1.00001 4.57933e-06
	+ 6 109.47 0.000463549
	+---------------- Step 905000 ----- CPU = 2974.5149 (sec) ----------------
	+TotEng = -3346.5911 KinEng = 667.4339 Temp = 308.1334
	+PotEng = -4014.0250 E_bond = 0.0010 E_angle = 4.0854
	+E_dihed = 0.9148 E_impro = 0.0000 E_vdwl = 759.0503
	+E_coul = 14732.8539 E_long = -19510.9305 Press = -296.5650
	+Volume = 10858.8362
	+SHAKE stats (type/ave/delta) on step 910000
	+ 2 1.09001 3.15402e-06
	+ 4 0.945008 0
	+ 5 1.00001 9.67979e-06
	+ 6 109.47 0.00087448
	+---------------- Step 910000 ----- CPU = 2991.2466 (sec) ----------------
	+TotEng = -3324.9552 KinEng = 667.3666 Temp = 308.1023
	+PotEng = -3992.3218 E_bond = 0.0666 E_angle = 3.8735
	+E_dihed = 0.3661 E_impro = 0.0000 E_vdwl = 763.5794
	+E_coul = 14750.7111 E_long = -19510.9184 Press = -17.0999
	+Volume = 10885.1470
	+SHAKE stats (type/ave/delta) on step 915000
	+ 2 1.09005 1.33545e-06
	+ 4 0.945042 0
	+ 5 1.00005 7.8457e-06
	+ 6 109.47 0.000671826
	+---------------- Step 915000 ----- CPU = 3007.7583 (sec) ----------------
	+TotEng = -3318.0832 KinEng = 671.7951 Temp = 310.1468
	+PotEng = -3989.8783 E_bond = 0.1843 E_angle = 1.7379
	+E_dihed = 0.5837 E_impro = 0.0000 E_vdwl = 792.3810
	+E_coul = 14724.2670 E_long = -19509.0321 Press = 498.2176
	+Volume = 11054.5685
	+SHAKE stats (type/ave/delta) on step 920000
	+ 2 1.08996 1.30211e-06
	+ 4 0.944966 0
	+ 5 0.999965 5.48726e-06
	+ 6 109.47 0.000478001
	+---------------- Step 920000 ----- CPU = 3024.4977 (sec) ----------------
	+TotEng = -3294.0060 KinEng = 637.3581 Temp = 294.2483
	+PotEng = -3931.3641 E_bond = 0.8568 E_angle = 5.5062
	+E_dihed = 0.6436 E_impro = 0.0000 E_vdwl = 700.3101
	+E_coul = 14873.8653 E_long = -19512.5461 Press = -1069.7110
	+Volume = 11145.1478
	+SHAKE stats (type/ave/delta) on step 925000
	+ 2 1.08995 9.62051e-07
	+ 4 0.944955 0
	+ 5 0.999953 5.408e-06
	+ 6 109.47 0.000448488
	+---------------- Step 925000 ----- CPU = 3041.1045 (sec) ----------------
	+TotEng = -3394.5181 KinEng = 656.0685 Temp = 302.8863
	+PotEng = -4050.5866 E_bond = 1.3402 E_angle = 4.0531
	+E_dihed = 0.3941 E_impro = 0.0000 E_vdwl = 735.8985
	+E_coul = 14719.3163 E_long = -19511.5888 Press = -1024.6744
	+Volume = 10975.0798
	+SHAKE stats (type/ave/delta) on step 930000
	+ 2 1.08999 6.35903e-06
	+ 4 0.944988 0
	+ 5 0.999989 1.02991e-05
	+ 6 109.47 0.00134573
	+---------------- Step 930000 ----- CPU = 3057.6001 (sec) ----------------
	+TotEng = -3363.4796 KinEng = 664.3469 Temp = 306.7082
	+PotEng = -4027.8265 E_bond = 1.0543 E_angle = 2.5532
	+E_dihed = 1.1893 E_impro = 0.0000 E_vdwl = 787.2449
	+E_coul = 14692.6859 E_long = -19512.5541 Press = 119.8746
	+Volume = 10965.2734
	+SHAKE stats (type/ave/delta) on step 935000
	+ 2 1.09009 3.05308e-06
	+ 4 0.945075 0
	+ 5 1.00008 6.02111e-06
	+ 6 109.47 0.000560746
	+---------------- Step 935000 ----- CPU = 3074.1159 (sec) ----------------
	+TotEng = -3352.6394 KinEng = 652.8304 Temp = 301.3914
	+PotEng = -4005.4698 E_bond = 0.5567 E_angle = 3.4195
	+E_dihed = 0.2133 E_impro = 0.0000 E_vdwl = 802.1003
	+E_coul = 14698.4079 E_long = -19510.1675 Press = 730.6445
	+Volume = 11000.7196
	+SHAKE stats (type/ave/delta) on step 940000
	+ 2 1.09013 5.63319e-07
	+ 4 0.945111 0
	+ 5 1.00012 4.25133e-06
	+ 6 109.47 0.000385104
	+---------------- Step 940000 ----- CPU = 3090.4051 (sec) ----------------
	+TotEng = -3329.0387 KinEng = 638.5600 Temp = 294.8032
	+PotEng = -3967.5987 E_bond = 0.7614 E_angle = 2.1450
	+E_dihed = 1.6383 E_impro = 0.0000 E_vdwl = 793.4990
	+E_coul = 14747.9064 E_long = -19513.5486 Press = 624.1066
	+Volume = 10957.7794
	+SHAKE stats (type/ave/delta) on step 945000
	+ 2 1.08991 5.51751e-06
	+ 4 0.944923 0
	+ 5 0.999916 1.1235e-05
	+ 6 109.47 0.000974432
	+---------------- Step 945000 ----- CPU = 3106.9718 (sec) ----------------
	+TotEng = -3309.8402 KinEng = 656.1259 Temp = 302.9128
	+PotEng = -3965.9661 E_bond = 0.1849 E_angle = 4.3097
	+E_dihed = 0.3007 E_impro = 0.0000 E_vdwl = 759.3747
	+E_coul = 14779.7193 E_long = -19509.8553 Press = 364.2006
	+Volume = 10793.0768
	+SHAKE stats (type/ave/delta) on step 950000
	+ 2 1.08998 3.61363e-07
	+ 4 0.944986 0
	+ 5 0.999987 1.05739e-05
	+ 6 109.47 0.000989447
	+---------------- Step 950000 ----- CPU = 3123.4558 (sec) ----------------
	+TotEng = -3351.2767 KinEng = 655.8142 Temp = 302.7689
	+PotEng = -4007.0910 E_bond = 0.2082 E_angle = 3.9011
	+E_dihed = 0.2295 E_impro = 0.0000 E_vdwl = 770.6484
	+E_coul = 14729.6274 E_long = -19511.7056 Press = -358.4941
	+Volume = 11162.4856
	+SHAKE stats (type/ave/delta) on step 955000
	+ 2 1.09007 4.42654e-07
	+ 4 0.945063 0
	+ 5 1.00007 4.20563e-06
	+ 6 109.47 0.000380381
	+---------------- Step 955000 ----- CPU = 3139.9133 (sec) ----------------
	+TotEng = -3362.7681 KinEng = 664.9850 Temp = 307.0028
	+PotEng = -4027.7531 E_bond = 0.5640 E_angle = 4.3209
	+E_dihed = 2.1196 E_impro = 0.0000 E_vdwl = 743.3462
	+E_coul = 14733.4064 E_long = -19511.5101 Press = -756.3689
	+Volume = 11054.3217
	+SHAKE stats (type/ave/delta) on step 960000
	+ 2 1.09017 6.31934e-06
	+ 4 0.945144 0
	+ 5 1.00015 1.22543e-05
	+ 6 109.47 0.000863707
	+---------------- Step 960000 ----- CPU = 3156.4369 (sec) ----------------
	+TotEng = -3340.1483 KinEng = 653.2364 Temp = 301.5788
	+PotEng = -3993.3848 E_bond = 0.8700 E_angle = 3.5836
	+E_dihed = 1.3487 E_impro = 0.0000 E_vdwl = 773.0632
	+E_coul = 14740.3944 E_long = -19512.6447 Press = 291.7607
	+Volume = 10798.1674
	+SHAKE stats (type/ave/delta) on step 965000
	+ 2 1.09002 1.35616e-06
	+ 4 0.945017 0
	+ 5 1.00002 8.00784e-06
	+ 6 109.47 0.00079341
	+---------------- Step 965000 ----- CPU = 3172.8276 (sec) ----------------
	+TotEng = -3352.0316 KinEng = 644.8462 Temp = 297.7053
	+PotEng = -3996.8777 E_bond = 1.0588 E_angle = 3.7404
	+E_dihed = 0.2386 E_impro = 0.0000 E_vdwl = 787.0244
	+E_coul = 14721.4909 E_long = -19510.4309 Press = 347.4004
	+Volume = 11116.1567
	+SHAKE stats (type/ave/delta) on step 970000
	+ 2 1.08987 2.27803e-06
	+ 4 0.944884 0
	+ 5 0.999878 7.15192e-06
	+ 6 109.47 0.000604062
	+---------------- Step 970000 ----- CPU = 3189.8481 (sec) ----------------
	+TotEng = -3370.5410 KinEng = 652.9396 Temp = 301.4418
	+PotEng = -4023.4806 E_bond = 0.8018 E_angle = 3.9432
	+E_dihed = 1.4638 E_impro = 0.0000 E_vdwl = 800.7589
	+E_coul = 14681.3066 E_long = -19511.7549 Press = 198.2128
	+Volume = 11061.7005
	+SHAKE stats (type/ave/delta) on step 975000
	+ 2 1.09004 2.29205e-06
	+ 4 0.945036 0
	+ 5 1.00004 6.24793e-06
	+ 6 109.47 0.000625121
	+---------------- Step 975000 ----- CPU = 3206.6155 (sec) ----------------
	+TotEng = -3424.1536 KinEng = 636.2088 Temp = 293.7177
	+PotEng = -4060.3624 E_bond = 0.6497 E_angle = 3.0695
	+E_dihed = 1.2150 E_impro = 0.0000 E_vdwl = 813.6467
	+E_coul = 14632.2815 E_long = -19511.2248 Press = 140.5843
	+Volume = 11004.0436
	+SHAKE stats (type/ave/delta) on step 980000
	+ 2 1.08993 3.67059e-07
	+ 4 0.944937 0
	+ 5 0.999934 4.56506e-06
	+ 6 109.47 0.000415944
	+---------------- Step 980000 ----- CPU = 3223.2597 (sec) ----------------
	+TotEng = -3364.6904 KinEng = 652.3340 Temp = 301.1622
	+PotEng = -4017.0244 E_bond = 2.4155 E_angle = 6.7744
	+E_dihed = 0.7526 E_impro = 0.0000 E_vdwl = 769.8230
	+E_coul = 14716.1565 E_long = -19512.9465 Press = -166.0083
	+Volume = 10982.1944
	+SHAKE stats (type/ave/delta) on step 985000
	+ 2 1.09 1.68639e-06
	+ 4 0.945 0
	+ 5 1 6.01847e-06
	+ 6 109.47 0.000452902
	+---------------- Step 985000 ----- CPU = 3240.0440 (sec) ----------------
	+TotEng = -3365.1046 KinEng = 662.5096 Temp = 305.8600
	+PotEng = -4027.6142 E_bond = 0.0640 E_angle = 4.8491
	+E_dihed = 0.2100 E_impro = 0.0000 E_vdwl = 804.1532
	+E_coul = 14672.4012 E_long = -19509.2917 Press = 717.2987
	+Volume = 10765.8438
	+SHAKE stats (type/ave/delta) on step 990000
	+ 2 1.09004 1.77432e-06
	+ 4 0.945039 0
	+ 5 1.00004 6.79276e-06
	+ 6 109.47 0.000592054
	+---------------- Step 990000 ----- CPU = 3256.4894 (sec) ----------------
	+TotEng = -3294.5564 KinEng = 659.7627 Temp = 304.5918
	+PotEng = -3954.3191 E_bond = 0.5266 E_angle = 9.8801
	+E_dihed = 0.1395 E_impro = 0.0000 E_vdwl = 738.7344
	+E_coul = 14806.1865 E_long = -19509.7862 Press = -98.3892
	+Volume = 10852.6056
	+SHAKE stats (type/ave/delta) on step 995000
	+ 2 1.09018 1.00763e-06
	+ 4 0.945153 0
	+ 5 1.00016 7.08303e-06
	+ 6 109.47 0.00063335
	+---------------- Step 995000 ----- CPU = 3272.9316 (sec) ----------------
	+TotEng = -3346.0623 KinEng = 664.6994 Temp = 306.8709
	+PotEng = -4010.7617 E_bond = 0.1569 E_angle = 6.2747
	+E_dihed = 1.0554 E_impro = 0.0000 E_vdwl = 768.9541
	+E_coul = 14727.3294 E_long = -19514.5321 Press = -68.1230
	+Volume = 10937.1449
	+SHAKE stats (type/ave/delta) on step 1000000
	+ 2 1.0899 1.06987e-06
	+ 4 0.944908 0
	+ 5 0.999905 6.50027e-06
	+ 6 109.47 0.000567866
	+---------------- Step 1000000 ----- CPU = 3289.4245 (sec) ----------------
	+TotEng = -3335.9345 KinEng = 670.0452 Temp = 309.3389
	+PotEng = -4005.9797 E_bond = 0.7607 E_angle = 6.9787
	+E_dihed = 0.4365 E_impro = 0.0000 E_vdwl = 740.0505
	+E_coul = 14758.8310 E_long = -19513.0371 Press = -864.8037
	+Volume = 11030.5007
	+SHAKE stats (type/ave/delta) on step 1005000
	+ 2 1.09 1.96515e-06
	+ 4 0.945001 0
	+ 5 1 7.21264e-06
	+ 6 109.47 0.000839253
	+---------------- Step 1005000 ----- CPU = 3305.0123 (sec) ----------------
	+TotEng = -3405.6036 KinEng = 626.4152 Temp = 289.1963
	+PotEng = -4032.0189 E_bond = 2.3026 E_angle = 6.6380
	+E_dihed = 1.3000 E_impro = 0.0000 E_vdwl = 795.7986
	+E_coul = 14672.2611 E_long = -19510.3192 Press = -207.0952
	+Volume = 10974.0796
	+SHAKE stats (type/ave/delta) on step 1010000
	+ 2 1.08992 2.30232e-07
	+ 4 0.944928 0
	+ 5 0.999925 3.49164e-06
	+ 6 109.47 0.000375796
	+---------------- Step 1010000 ----- CPU = 3320.4594 (sec) ----------------
	+TotEng = -3392.8127 KinEng = 651.9684 Temp = 300.9934
	+PotEng = -4044.7811 E_bond = 0.7304 E_angle = 3.7503
	+E_dihed = 1.0138 E_impro = 0.0000 E_vdwl = 812.3095
	+E_coul = 14650.4680 E_long = -19513.0532 Press = 523.0659
	+Volume = 10945.1316
	+SHAKE stats (type/ave/delta) on step 1015000
	+ 2 1.09008 5.32276e-07
	+ 4 0.945072 0
	+ 5 1.00008 4.35967e-06
	+ 6 109.47 0.000436439
	+---------------- Step 1015000 ----- CPU = 3335.9084 (sec) ----------------
	+TotEng = -3360.9202 KinEng = 663.7846 Temp = 306.4486
	+PotEng = -4024.7048 E_bond = 0.0446 E_angle = 5.2158
	+E_dihed = 0.3144 E_impro = 0.0000 E_vdwl = 763.6391
	+E_coul = 14715.5888 E_long = -19509.5075 Press = -574.3922
	+Volume = 11146.0095
	+SHAKE stats (type/ave/delta) on step 1020000
	+ 2 1.09007 1.99796e-07
	+ 4 0.945063 0
	+ 5 1.00007 4.21883e-06
	+ 6 109.47 0.000365174
	+---------------- Step 1020000 ----- CPU = 3351.1539 (sec) ----------------
	+TotEng = -3350.5375 KinEng = 662.9614 Temp = 306.0685
	+PotEng = -4013.4988 E_bond = 0.5463 E_angle = 6.3435
	+E_dihed = 0.1099 E_impro = 0.0000 E_vdwl = 731.6794
	+E_coul = 14758.8129 E_long = -19510.9908 Press = -734.9811
	+Volume = 10855.2749
	+SHAKE stats (type/ave/delta) on step 1025000
	+ 2 1.09005 2.31076e-07
	+ 4 0.945044 0
	+ 5 1.00005 3.80861e-06
	+ 6 109.47 0.000393231
	+---------------- Step 1025000 ----- CPU = 3366.1928 (sec) ----------------
	+TotEng = -3395.3307 KinEng = 628.6265 Temp = 290.2172
	+PotEng = -4023.9572 E_bond = 0.7472 E_angle = 4.9851
	+E_dihed = 0.4958 E_impro = 0.0000 E_vdwl = 786.7499
	+E_coul = 14697.2491 E_long = -19514.1843 Press = -10.5951
	+Volume = 10927.9264
	+SHAKE stats (type/ave/delta) on step 1030000
	+ 2 1.08987 2.42999e-06
	+ 4 0.944886 0
	+ 5 0.99988 9.00768e-06
	+ 6 109.47 0.000771016
	+---------------- Step 1030000 ----- CPU = 3382.4256 (sec) ----------------
	+TotEng = -3385.1096 KinEng = 634.9682 Temp = 293.1450
	+PotEng = -4020.0778 E_bond = 4.0160 E_angle = 3.7214
	+E_dihed = 0.3793 E_impro = 0.0000 E_vdwl = 808.5473
	+E_coul = 14674.9403 E_long = -19511.6820 Press = 874.8254
	+Volume = 10827.0301
	+SHAKE stats (type/ave/delta) on step 1035000
	+ 2 1.08997 1.5781e-07
	+ 4 0.944977 0
	+ 5 0.999977 3.45976e-06
	+ 6 109.47 0.000379373
	+---------------- Step 1035000 ----- CPU = 3398.9136 (sec) ----------------
	+TotEng = -3370.4042 KinEng = 637.6589 Temp = 294.3872
	+PotEng = -4008.0630 E_bond = 0.0328 E_angle = 4.9668
	+E_dihed = 1.1785 E_impro = 0.0000 E_vdwl = 811.8652
	+E_coul = 14687.1655 E_long = -19513.2720 Press = 825.7880
	+Volume = 10991.5196
	+SHAKE stats (type/ave/delta) on step 1040000
	+ 2 1.08997 1.60545e-06
	+ 4 0.94497 0
	+ 5 0.999969 8.94629e-06
	+ 6 109.47 0.000773668
	+---------------- Step 1040000 ----- CPU = 3415.2920 (sec) ----------------
	+TotEng = -3273.3047 KinEng = 651.1038 Temp = 300.5943
	+PotEng = -3924.4085 E_bond = 0.5453 E_angle = 4.5052
	+E_dihed = 0.5444 E_impro = 0.0000 E_vdwl = 749.6801
	+E_coul = 14833.3043 E_long = -19512.9878 Press = 297.9410
	+Volume = 10906.3162
	+SHAKE stats (type/ave/delta) on step 1045000
	+ 2 1.09001 2.19349e-06
	+ 4 0.945008 0
	+ 5 1.00001 7.50987e-06
	+ 6 109.47 0.000579381
	+---------------- Step 1045000 ----- CPU = 3431.5607 (sec) ----------------
	+TotEng = -3384.9927 KinEng = 668.3864 Temp = 308.5731
	+PotEng = -4053.3791 E_bond = 0.1935 E_angle = 4.7901
	+E_dihed = 0.4507 E_impro = 0.0000 E_vdwl = 808.6593
	+E_coul = 14644.8784 E_long = -19512.3511 Press = 567.8995
	+Volume = 10785.0702
	+SHAKE stats (type/ave/delta) on step 1050000
	+ 2 1.08994 4.58257e-07
	+ 4 0.944945 0
	+ 5 0.999943 4.57333e-06
	+ 6 109.47 0.000389319
	+---------------- Step 1050000 ----- CPU = 3447.9339 (sec) ----------------
	+TotEng = -3290.7460 KinEng = 668.7356 Temp = 308.7343
	+PotEng = -3959.4816 E_bond = 0.0012 E_angle = 4.7030
	+E_dihed = 1.6461 E_impro = 0.0000 E_vdwl = 756.1983
	+E_coul = 14789.1549 E_long = -19511.1851 Press = 369.2330
	+Volume = 10841.7662
	+SHAKE stats (type/ave/delta) on step 1055000
	+ 2 1.09002 1.4991e-06
	+ 4 0.945018 0
	+ 5 1.00002 1.4464e-05
	+ 6 109.47 0.000959715
	+---------------- Step 1055000 ----- CPU = 3464.2016 (sec) ----------------
	+TotEng = -3404.7707 KinEng = 605.0359 Temp = 279.3261
	+PotEng = -4009.8066 E_bond = 1.6947 E_angle = 3.4620
	+E_dihed = 2.1345 E_impro = 0.0000 E_vdwl = 715.0401
	+E_coul = 14779.8242 E_long = -19511.9621 Press = -1290.5563
	+Volume = 11092.7701
	+SHAKE stats (type/ave/delta) on step 1060000
	+ 2 1.09005 4.12738e-06
	+ 4 0.945045 0
	+ 5 1.00005 1.21373e-05
	+ 6 109.47 0.00098713
	+---------------- Step 1060000 ----- CPU = 3480.6139 (sec) ----------------
	+TotEng = -3329.1773 KinEng = 677.6316 Temp = 312.8413
	+PotEng = -4006.8089 E_bond = 0.3649 E_angle = 2.1006
	+E_dihed = 1.2618 E_impro = 0.0000 E_vdwl = 725.8102
	+E_coul = 14773.6722 E_long = -19510.0186 Press = -906.7476
	+Volume = 11011.4284
	+SHAKE stats (type/ave/delta) on step 1065000
	+ 2 1.09006 1.03187e-06
	+ 4 0.945048 0
	+ 5 1.00005 3.31028e-06
	+ 6 109.47 0.000355844
	+---------------- Step 1065000 ----- CPU = 3497.2158 (sec) ----------------
	+TotEng = -3292.6828 KinEng = 650.6679 Temp = 300.3930
	+PotEng = -3943.3507 E_bond = 0.4625 E_angle = 4.2768
	+E_dihed = 0.8814 E_impro = 0.0000 E_vdwl = 716.3830
	+E_coul = 14846.3369 E_long = -19511.6912 Press = -853.1994
	+Volume = 11202.1432
	+SHAKE stats (type/ave/delta) on step 1070000
	+ 2 1.09003 3.37427e-06
	+ 4 0.945024 0
	+ 5 1.00003 7.6831e-06
	+ 6 109.47 0.000731212
	+---------------- Step 1070000 ----- CPU = 3513.8979 (sec) ----------------
	+TotEng = -3319.7073 KinEng = 668.9811 Temp = 308.8476
	+PotEng = -3988.6884 E_bond = 1.9548 E_angle = 2.7634
	+E_dihed = 0.1550 E_impro = 0.0000 E_vdwl = 733.9441
	+E_coul = 14783.3397 E_long = -19510.8454 Press = -1187.6705
	+Volume = 11383.7823
	+SHAKE stats (type/ave/delta) on step 1075000
	+ 2 1.09006 1.07642e-06
	+ 4 0.945051 0
	+ 5 1.00006 8.48088e-06
	+ 6 109.47 0.000714341
	+---------------- Step 1075000 ----- CPU = 3530.5444 (sec) ----------------
	+TotEng = -3348.8589 KinEng = 638.1409 Temp = 294.6097
	+PotEng = -3986.9998 E_bond = 2.0618 E_angle = 3.2974
	+E_dihed = 1.1527 E_impro = 0.0000 E_vdwl = 803.1858
	+E_coul = 14715.3468 E_long = -19512.0444 Press = 1470.7082
	+Volume = 10618.7968
	+SHAKE stats (type/ave/delta) on step 1080000
	+ 2 1.0899 6.19231e-07
	+ 4 0.944915 0
	+ 5 0.999911 5.20514e-06
	+ 6 109.47 0.000425038
	+---------------- Step 1080000 ----- CPU = 3547.3426 (sec) ----------------
	+TotEng = -3401.3303 KinEng = 620.9604 Temp = 286.6780
	+PotEng = -4022.2907 E_bond = 1.1706 E_angle = 2.9925
	+E_dihed = 0.7511 E_impro = 0.0000 E_vdwl = 795.6886
	+E_coul = 14690.2436 E_long = -19513.1370 Press = 105.1777
	+Volume = 10996.2246
	+SHAKE stats (type/ave/delta) on step 1085000
	+ 2 1.09004 3.33896e-07
	+ 4 0.945038 0
	+ 5 1.00004 5.11649e-06
	+ 6 109.47 0.000400455
	+---------------- Step 1085000 ----- CPU = 3564.1347 (sec) ----------------
	+TotEng = -3335.0161 KinEng = 666.3077 Temp = 307.6135
	+PotEng = -4001.3239 E_bond = 0.3554 E_angle = 4.0872
	+E_dihed = 1.3659 E_impro = 0.0000 E_vdwl = 812.2099
	+E_coul = 14692.6965 E_long = -19512.0389 Press = 1247.2647
	+Volume = 10769.9253
	+SHAKE stats (type/ave/delta) on step 1090000
	+ 2 1.08987 1.09507e-06
	+ 4 0.94489 0
	+ 5 0.999884 7.73473e-06
	+ 6 109.47 0.000528111
	+---------------- Step 1090000 ----- CPU = 3580.7979 (sec) ----------------
	+TotEng = -3331.5335 KinEng = 651.2197 Temp = 300.6478
	+PotEng = -3982.7532 E_bond = 0.0576 E_angle = 7.6170
	+E_dihed = 0.0793 E_impro = 0.0000 E_vdwl = 784.1530
	+E_coul = 14738.3369 E_long = -19512.9970 Press = 882.2250
	+Volume = 10737.9327
	+SHAKE stats (type/ave/delta) on step 1095000
	+ 2 1.08998 1.93255e-07
	+ 4 0.944984 0
	+ 5 0.999984 4.84094e-06
	+ 6 109.47 0.000366625
	+---------------- Step 1095000 ----- CPU = 3597.3515 (sec) ----------------
	+TotEng = -3364.2957 KinEng = 627.1892 Temp = 289.5536
	+PotEng = -3991.4848 E_bond = 0.0046 E_angle = 4.8962
	+E_dihed = 0.2278 E_impro = 0.0000 E_vdwl = 709.5685
	+E_coul = 14805.4921 E_long = -19511.6740 Press = -1181.7805
	+Volume = 11016.1607
	+SHAKE stats (type/ave/delta) on step 1100000
	+ 2 1.09 4.43377e-07
	+ 4 0.944999 0
	+ 5 1 4.89195e-06
	+ 6 109.47 0.000452464
	+---------------- Step 1100000 ----- CPU = 3613.9708 (sec) ----------------
	+TotEng = -3348.3353 KinEng = 669.7173 Temp = 309.1875
	+PotEng = -4018.0526 E_bond = 0.1335 E_angle = 4.0270
	+E_dihed = 1.3650 E_impro = 0.0000 E_vdwl = 862.9679
	+E_coul = 14622.5341 E_long = -19509.0801 Press = 2033.3815
	+Volume = 10776.6881
	+SHAKE stats (type/ave/delta) on step 1105000
	+ 2 1.08995 1.79439e-07
	+ 4 0.944955 0
	+ 5 0.999954 3.76963e-06
	+ 6 109.47 0.000369681
	+---------------- Step 1105000 ----- CPU = 3630.6393 (sec) ----------------
	+TotEng = -3369.9315 KinEng = 638.0375 Temp = 294.5620
	+PotEng = -4007.9690 E_bond = 0.9001 E_angle = 2.9934
	+E_dihed = 1.7704 E_impro = 0.0000 E_vdwl = 777.1987
	+E_coul = 14719.4595 E_long = -19510.2910 Press = -26.5930
	+Volume = 10954.1201
	+SHAKE stats (type/ave/delta) on step 1110000
	+ 2 1.08991 1.66546e-06
	+ 4 0.944924 0
	+ 5 0.99992 7.54965e-06
	+ 6 109.47 0.00113139
	+---------------- Step 1110000 ----- CPU = 3647.3197 (sec) ----------------
	+TotEng = -3368.1646 KinEng = 642.9638 Temp = 296.8363
	+PotEng = -4011.1284 E_bond = 0.2098 E_angle = 3.3205
	+E_dihed = 0.0687 E_impro = 0.0000 E_vdwl = 813.6299
	+E_coul = 14684.9848 E_long = -19513.3421 Press = 931.7420
	+Volume = 10917.7804
	+SHAKE stats (type/ave/delta) on step 1115000
	+ 2 1.08995 4.6271e-07
	+ 4 0.944957 0
	+ 5 0.999956 3.65242e-06
	+ 6 109.47 0.000342351
	+---------------- Step 1115000 ----- CPU = 3664.3111 (sec) ----------------
	+TotEng = -3288.3560 KinEng = 693.0133 Temp = 319.9426
	+PotEng = -3981.3693 E_bond = 1.6834 E_angle = 3.2836
	+E_dihed = 0.5437 E_impro = 0.0000 E_vdwl = 778.0980
	+E_coul = 14745.3961 E_long = -19510.3742 Press = 406.3824
	+Volume = 10990.9635
	+SHAKE stats (type/ave/delta) on step 1120000
	+ 2 1.08989 3.1009e-06
	+ 4 0.944904 0
	+ 5 0.999899 6.58029e-06
	+ 6 109.47 0.000524954
	+---------------- Step 1120000 ----- CPU = 3681.1104 (sec) ----------------
	+TotEng = -3333.3587 KinEng = 644.3053 Temp = 297.4556
	+PotEng = -3977.6640 E_bond = 0.6004 E_angle = 3.2146
	+E_dihed = 0.8077 E_impro = 0.0000 E_vdwl = 733.2917
	+E_coul = 14797.7046 E_long = -19513.2830 Press = -623.4898
	+Volume = 11089.1623
	+SHAKE stats (type/ave/delta) on step 1125000
	+ 2 1.08997 7.76801e-07
	+ 4 0.944976 0
	+ 5 0.999975 5.2992e-06
	+ 6 109.47 0.000779213
	+---------------- Step 1125000 ----- CPU = 3698.0898 (sec) ----------------
	+TotEng = -3345.5193 KinEng = 647.6602 Temp = 299.0044
	+PotEng = -3993.1794 E_bond = 0.2498 E_angle = 3.7415
	+E_dihed = 0.2248 E_impro = 0.0000 E_vdwl = 698.9968
	+E_coul = 14814.8534 E_long = -19511.2457 Press = -1534.5977
	+Volume = 11077.3247
	+SHAKE stats (type/ave/delta) on step 1130000
	+ 2 1.08993 1.16445e-06
	+ 4 0.944942 0
	+ 5 0.999939 5.37528e-06
	+ 6 109.47 0.000633395
	+---------------- Step 1130000 ----- CPU = 3713.4968 (sec) ----------------
	+TotEng = -3372.4132 KinEng = 635.0673 Temp = 293.1907
	+PotEng = -4007.4805 E_bond = 0.0849 E_angle = 4.4872
	+E_dihed = 0.6838 E_impro = 0.0000 E_vdwl = 781.5163
	+E_coul = 14717.9534 E_long = -19512.2060 Press = 33.2022
	+Volume = 10933.4002
	+SHAKE stats (type/ave/delta) on step 1135000
	+ 2 1.08996 7.34625e-07
	+ 4 0.944962 8.88178e-16
	+ 5 0.999961 4.34625e-06
	+ 6 109.47 0.000392335
	+---------------- Step 1135000 ----- CPU = 3728.9000 (sec) ----------------
	+TotEng = -3341.8544 KinEng = 616.9470 Temp = 284.8252
	+PotEng = -3958.8015 E_bond = 0.9916 E_angle = 2.4229
	+E_dihed = 0.0135 E_impro = 0.0000 E_vdwl = 760.8255
	+E_coul = 14786.3417 E_long = -19509.3967 Press = -608.2269
	+Volume = 11360.6386
	+SHAKE stats (type/ave/delta) on step 1140000
	+ 2 1.09 1.05523e-06
	+ 4 0.945001 0
	+ 5 1 9.23361e-06
	+ 6 109.47 0.000869654
	+---------------- Step 1140000 ----- CPU = 3744.0973 (sec) ----------------
	+TotEng = -3368.3961 KinEng = 617.4675 Temp = 285.0654
	+PotEng = -3985.8636 E_bond = 0.0983 E_angle = 2.0778
	+E_dihed = 0.6955 E_impro = 0.0000 E_vdwl = 801.9431
	+E_coul = 14720.4052 E_long = -19511.0834 Press = 571.3322
	+Volume = 11045.5558
	+SHAKE stats (type/ave/delta) on step 1145000
	+ 2 1.08994 9.65497e-07
	+ 4 0.944945 0
	+ 5 0.999942 6.25808e-06
	+ 6 109.47 0.000438534
	+---------------- Step 1145000 ----- CPU = 3759.4552 (sec) ----------------
	+TotEng = -3373.0419 KinEng = 632.0667 Temp = 291.8054
	+PotEng = -4005.1086 E_bond = 0.3375 E_angle = 3.9502
	+E_dihed = 1.0084 E_impro = 0.0000 E_vdwl = 771.4400
	+E_coul = 14732.3274 E_long = -19514.1721 Press = -158.2400
	+Volume = 11107.7545
	+SHAKE stats (type/ave/delta) on step 1150000
	+ 2 1.08999 5.131e-07
	+ 4 0.944992 1.88738e-15
	+ 5 0.999994 8.2536e-06
	+ 6 109.47 0.000709164
	+---------------- Step 1150000 ----- CPU = 3774.6825 (sec) ----------------
	+TotEng = -3373.7755 KinEng = 619.1284 Temp = 285.8322
	+PotEng = -3992.9039 E_bond = 1.0400 E_angle = 5.6397
	+E_dihed = 1.8905 E_impro = 0.0000 E_vdwl = 832.5430
	+E_coul = 14679.2841 E_long = -19513.3012 Press = 1300.7369
	+Volume = 10896.3282
	+SHAKE stats (type/ave/delta) on step 1155000
	+ 2 1.08998 2.81731e-07
	+ 4 0.944983 0
	+ 5 0.999983 4.55541e-06
	+ 6 109.47 0.000406449
	+---------------- Step 1155000 ----- CPU = 3791.6717 (sec) ----------------
	+TotEng = -3320.4402 KinEng = 677.7773 Temp = 312.9086
	+PotEng = -3998.2176 E_bond = 0.0796 E_angle = 4.4925
	+E_dihed = 1.4804 E_impro = 0.0000 E_vdwl = 742.2807
	+E_coul = 14765.2557 E_long = -19511.8065 Press = -378.9208
	+Volume = 11024.5726
	+SHAKE stats (type/ave/delta) on step 1160000
	+ 2 1.08995 1.94504e-07
	+ 4 0.944956 0
	+ 5 0.999954 6.03031e-06
	+ 6 109.47 0.000557431
	+---------------- Step 1160000 ----- CPU = 3808.3774 (sec) ----------------
	+TotEng = -3384.1420 KinEng = 646.7366 Temp = 298.5781
	+PotEng = -4030.8787 E_bond = 1.2922 E_angle = 3.6336
	+E_dihed = 0.6642 E_impro = 0.0000 E_vdwl = 774.0262
	+E_coul = 14703.1859 E_long = -19513.6807 Press = -449.3731
	+Volume = 10984.3956
	+SHAKE stats (type/ave/delta) on step 1165000
	+ 2 1.09005 6.77899e-07
	+ 4 0.945047 0
	+ 5 1.00005 4.91017e-06
	+ 6 109.47 0.000419245
	+---------------- Step 1165000 ----- CPU = 3824.9942 (sec) ----------------
	+TotEng = -3382.5485 KinEng = 631.6326 Temp = 291.6050
	+PotEng = -4014.1811 E_bond = 0.8381 E_angle = 3.4383
	+E_dihed = 1.5109 E_impro = 0.0000 E_vdwl = 781.6965
	+E_coul = 14706.9612 E_long = -19508.6261 Press = 278.8786
	+Volume = 10834.3641
	+SHAKE stats (type/ave/delta) on step 1170000
	+ 2 1.09004 4.84051e-06
	+ 4 0.945037 0
	+ 5 1.00004 1.02316e-05
	+ 6 109.47 0.00105991
	+---------------- Step 1170000 ----- CPU = 3841.5963 (sec) ----------------
	+TotEng = -3311.9874 KinEng = 686.2488 Temp = 316.8196
	+PotEng = -3998.2361 E_bond = 0.2613 E_angle = 3.6137
	+E_dihed = 0.1075 E_impro = 0.0000 E_vdwl = 806.5755
	+E_coul = 14702.2188 E_long = -19511.0129 Press = 761.1371
	+Volume = 11144.5268
	+SHAKE stats (type/ave/delta) on step 1175000
	+ 2 1.08988 1.10829e-07
	+ 4 0.944897 0
	+ 5 0.999892 3.83384e-06
	+ 6 109.47 0.000410323
	+---------------- Step 1175000 ----- CPU = 3858.3970 (sec) ----------------
	+TotEng = -3397.6386 KinEng = 646.0376 Temp = 298.2553
	+PotEng = -4043.6761 E_bond = 0.9357 E_angle = 3.4710
	+E_dihed = 1.1700 E_impro = 0.0000 E_vdwl = 826.5833
	+E_coul = 14635.1816 E_long = -19511.0179 Press = 895.7734
	+Volume = 10954.2095
	+SHAKE stats (type/ave/delta) on step 1180000
	+ 2 1.09002 7.4665e-08
	+ 4 0.945019 0
	+ 5 1.00002 3.60447e-06
	+ 6 109.47 0.00035227
	+---------------- Step 1180000 ----- CPU = 3875.2368 (sec) ----------------
	+TotEng = -3392.0756 KinEng = 624.6864 Temp = 288.3982
	+PotEng = -4016.7620 E_bond = 1.4624 E_angle = 6.5574
	+E_dihed = 0.5544 E_impro = 0.0000 E_vdwl = 789.9243
	+E_coul = 14696.2613 E_long = -19511.5219 Press = 240.8995
	+Volume = 10941.4643
	+SHAKE stats (type/ave/delta) on step 1185000
	+ 2 1.08989 5.39783e-07
	+ 4 0.944907 0
	+ 5 0.999902 5.24482e-06
	+ 6 109.47 0.000510786
	+---------------- Step 1185000 ----- CPU = 3892.1203 (sec) ----------------
	+TotEng = -3345.1798 KinEng = 659.4803 Temp = 304.4614
	+PotEng = -4004.6600 E_bond = 2.3729 E_angle = 3.0451
	+E_dihed = 0.7623 E_impro = 0.0000 E_vdwl = 778.3638
	+E_coul = 14718.5805 E_long = -19507.7847 Press = -246.8744
	+Volume = 11054.9352
	+SHAKE stats (type/ave/delta) on step 1190000
	+ 2 1.09002 1.72864e-06
	+ 4 0.945016 0
	+ 5 1.00002 9.68487e-06
	+ 6 109.47 0.000661467
	+---------------- Step 1190000 ----- CPU = 3909.5791 (sec) ----------------
	+TotEng = -3405.1588 KinEng = 644.6273 Temp = 297.6043
	+PotEng = -4049.7861 E_bond = 1.2120 E_angle = 4.0080
	+E_dihed = 0.1205 E_impro = 0.0000 E_vdwl = 798.0915
	+E_coul = 14661.4507 E_long = -19514.6688 Press = 616.8582
	+Volume = 10728.1553
	+SHAKE stats (type/ave/delta) on step 1195000
	+ 2 1.08994 1.49423e-08
	+ 4 0.944949 0
	+ 5 0.999947 3.33822e-06
	+ 6 109.47 0.000347507
	+---------------- Step 1195000 ----- CPU = 3926.6975 (sec) ----------------
	+TotEng = -3283.1730 KinEng = 690.2987 Temp = 318.6893
	+PotEng = -3973.4717 E_bond = 0.2421 E_angle = 3.4023
	+E_dihed = 0.2471 E_impro = 0.0000 E_vdwl = 716.8168
	+E_coul = 14815.2863 E_long = -19509.4663 Press = -636.6806
	+Volume = 10989.3255
	+SHAKE stats (type/ave/delta) on step 1200000
	+ 2 1.09 5.62928e-06
	+ 4 0.945 0
	+ 5 1 1.01931e-05
	+ 6 109.47 0.000924627
	+---------------- Step 1200000 ----- CPU = 3943.6164 (sec) ----------------
	+TotEng = -3308.8549 KinEng = 661.0150 Temp = 305.1699
	+PotEng = -3969.8698 E_bond = 0.2198 E_angle = 3.3275
	+E_dihed = 2.8080 E_impro = 0.0000 E_vdwl = 773.2927
	+E_coul = 14761.0371 E_long = -19510.5549 Press = 193.1085
	+Volume = 10918.9355
	+SHAKE stats (type/ave/delta) on step 1205000
	+ 2 1.09 4.30655e-06
	+ 4 0.944999 0
	+ 5 0.999999 9.95687e-06
	+ 6 109.47 0.000722258
	+---------------- Step 1205000 ----- CPU = 3960.5977 (sec) ----------------
	+TotEng = -3380.6383 KinEng = 639.6126 Temp = 295.2891
	+PotEng = -4020.2509 E_bond = 0.1324 E_angle = 1.5035
	+E_dihed = 0.2375 E_impro = 0.0000 E_vdwl = 752.1792
	+E_coul = 14738.3974 E_long = -19512.7009 Press = -862.2393
	+Volume = 11148.9961
	+SHAKE stats (type/ave/delta) on step 1210000
	+ 2 1.09005 2.94467e-06
	+ 4 0.945046 0
	+ 5 1.00005 7.21542e-06
	+ 6 109.47 0.000662178
	+---------------- Step 1210000 ----- CPU = 3977.7140 (sec) ----------------
	+TotEng = -3364.2416 KinEng = 625.1513 Temp = 288.6128
	+PotEng = -3989.3929 E_bond = 1.0165 E_angle = 2.4118
	+E_dihed = 0.1444 E_impro = 0.0000 E_vdwl = 758.9397
	+E_coul = 14760.5767 E_long = -19512.4820 Press = -239.7055
	+Volume = 11008.1937
	+SHAKE stats (type/ave/delta) on step 1215000
	+ 2 1.08983 2.39807e-07
	+ 4 0.944849 0
	+ 5 0.999841 5.0137e-06
	+ 6 109.47 0.000436183
	+---------------- Step 1215000 ----- CPU = 3994.3984 (sec) ----------------
	+TotEng = -3408.1003 KinEng = 657.8813 Temp = 303.7232
	+PotEng = -4065.9816 E_bond = 0.6003 E_angle = 2.9213
	+E_dihed = 1.1005 E_impro = 0.0000 E_vdwl = 729.6357
	+E_coul = 14712.1585 E_long = -19512.3980 Press = -1390.3027
	+Volume = 11051.8268
	+SHAKE stats (type/ave/delta) on step 1220000
	+ 2 1.09003 1.83882e-06
	+ 4 0.945024 0
	+ 5 1.00003 1.06825e-05
	+ 6 109.47 0.00117741
	+---------------- Step 1220000 ----- CPU = 4012.0631 (sec) ----------------
	+TotEng = -3328.7190 KinEng = 683.9196 Temp = 315.7443
	+PotEng = -4012.6386 E_bond = 0.2421 E_angle = 1.7851
	+E_dihed = 0.2643 E_impro = 0.0000 E_vdwl = 772.6352
	+E_coul = 14724.5487 E_long = -19512.1141 Press = 285.2872
	+Volume = 10856.8285
	+SHAKE stats (type/ave/delta) on step 1225000
	+ 2 1.08993 1.168e-06
	+ 4 0.944943 0
	+ 5 0.999941 5.14157e-06
	+ 6 109.47 0.000586277
	+---------------- Step 1225000 ----- CPU = 4028.9821 (sec) ----------------
	+TotEng = -3305.1207 KinEng = 665.0008 Temp = 307.0101
	+PotEng = -3970.1215 E_bond = 0.8073 E_angle = 3.2496
	+E_dihed = 0.8047 E_impro = 0.0000 E_vdwl = 715.2011
	+E_coul = 14824.3346 E_long = -19514.5188 Press = -878.0762
	+Volume = 10967.0153
	+SHAKE stats (type/ave/delta) on step 1230000
	+ 2 1.0899 5.26142e-07
	+ 4 0.944912 0
	+ 5 0.999908 4.20872e-06
	+ 6 109.47 0.000425138
	+---------------- Step 1230000 ----- CPU = 4046.1255 (sec) ----------------
	+TotEng = -3352.9715 KinEng = 655.9245 Temp = 302.8198
	+PotEng = -4008.8959 E_bond = 0.1280 E_angle = 4.6325
	+E_dihed = 0.3735 E_impro = 0.0000 E_vdwl = 783.6233
	+E_coul = 14713.8541 E_long = -19511.5073 Press = 392.2416
	+Volume = 10901.1386
	+SHAKE stats (type/ave/delta) on step 1235000
	+ 2 1.09007 1.09587e-06
	+ 4 0.94506 1.22125e-15
	+ 5 1.00006 6.34984e-06
	+ 6 109.47 0.00055815
	+---------------- Step 1235000 ----- CPU = 4062.8996 (sec) ----------------
	+TotEng = -3375.5771 KinEng = 638.6807 Temp = 294.8589
	+PotEng = -4014.2578 E_bond = 0.9128 E_angle = 2.4461
	+E_dihed = 0.1050 E_impro = 0.0000 E_vdwl = 746.4149
	+E_coul = 14745.2348 E_long = -19509.3714 Press = -753.5233
	+Volume = 10922.3051
	+SHAKE stats (type/ave/delta) on step 1240000
	+ 2 1.09008 5.31575e-06
	+ 4 0.945068 0
	+ 5 1.00007 9.03351e-06
	+ 6 109.47 0.000771018
	+---------------- Step 1240000 ----- CPU = 4079.3528 (sec) ----------------
	+TotEng = -3307.3720 KinEng = 673.3710 Temp = 310.8744
	+PotEng = -3980.7430 E_bond = 0.5832 E_angle = 1.3126
	+E_dihed = 0.0459 E_impro = 0.0000 E_vdwl = 812.4842
	+E_coul = 14713.9100 E_long = -19509.0790 Press = 940.8002
	+Volume = 11038.6618
	+SHAKE stats (type/ave/delta) on step 1245000
	+ 2 1.09005 2.22863e-06
	+ 4 0.945041 0
	+ 5 1.00004 1.08672e-05
	+ 6 109.47 0.000607471
	+---------------- Step 1245000 ----- CPU = 4096.3559 (sec) ----------------
	+TotEng = -3329.2929 KinEng = 650.1761 Temp = 300.1660
	+PotEng = -3979.4690 E_bond = 0.1792 E_angle = 2.9720
	+E_dihed = 1.2032 E_impro = 0.0000 E_vdwl = 782.8168
	+E_coul = 14745.3584 E_long = -19511.9986 Press = 357.8996
	+Volume = 11034.5208
	+SHAKE stats (type/ave/delta) on step 1250000
	+ 2 1.09003 1.75233e-06
	+ 4 0.945026 0
	+ 5 1.00003 1.87382e-05
	+ 6 109.47 0.00240497
	+---------------- Step 1250000 ----- CPU = 4112.4912 (sec) ----------------
	+TotEng = -3377.1064 KinEng = 642.1419 Temp = 296.4568
	+PotEng = -4019.2483 E_bond = 0.2348 E_angle = 2.6435
	+E_dihed = 0.0900 E_impro = 0.0000 E_vdwl = 805.1487
	+E_coul = 14686.0317 E_long = -19513.3970 Press = 397.5666
	+Volume = 11006.9292
	+SHAKE stats (type/ave/delta) on step 1255000
	+ 2 1.09014 3.96723e-08
	+ 4 0.945124 0
	+ 5 1.00013 3.76994e-06
	+ 6 109.47 0.000346836
	+---------------- Step 1255000 ----- CPU = 4128.0848 (sec) ----------------
	+TotEng = -3330.0573 KinEng = 650.1238 Temp = 300.1418
	+PotEng = -3980.1811 E_bond = 0.9421 E_angle = 2.8057
	+E_dihed = 1.9481 E_impro = 0.0000 E_vdwl = 794.8077
	+E_coul = 14729.4919 E_long = -19510.1766 Press = 369.7460
	+Volume = 11173.8471
	+SHAKE stats (type/ave/delta) on step 1260000
	+ 2 1.08992 2.19627e-06
	+ 4 0.944927 0
	+ 5 0.999925 7.15442e-06
	+ 6 109.47 0.000713246
	+---------------- Step 1260000 ----- CPU = 4143.3095 (sec) ----------------
	+TotEng = -3340.0391 KinEng = 656.3663 Temp = 303.0238
	+PotEng = -3996.4055 E_bond = 0.3397 E_angle = 4.7720
	+E_dihed = 0.7802 E_impro = 0.0000 E_vdwl = 799.5178
	+E_coul = 14712.6268 E_long = -19514.4420 Press = 858.6152
	+Volume = 10824.5699
	+SHAKE stats (type/ave/delta) on step 1265000
	+ 2 1.09001 6.50018e-07
	+ 4 0.945006 0
	+ 5 1.00001 8.16393e-06
	+ 6 109.47 0.000631302
	+---------------- Step 1265000 ----- CPU = 4158.6967 (sec) ----------------
	+TotEng = -3317.4314 KinEng = 692.5194 Temp = 319.7145
	+PotEng = -4009.9507 E_bond = 0.0599 E_angle = 5.8964
	+E_dihed = 1.5204 E_impro = 0.0000 E_vdwl = 696.2283
	+E_coul = 14797.1459 E_long = -19510.8016 Press = -1180.5719
	+Volume = 10843.3225
	+SHAKE stats (type/ave/delta) on step 1270000
	+ 2 1.09005 3.32452e-06
	+ 4 0.945041 0
	+ 5 1.00004 1.23018e-05
	+ 6 109.47 0.00132588
	+---------------- Step 1270000 ----- CPU = 4173.9009 (sec) ----------------
	+TotEng = -3354.0268 KinEng = 644.7746 Temp = 297.6723
	+PotEng = -3998.8014 E_bond = 0.2350 E_angle = 3.7200
	+E_dihed = 0.1696 E_impro = 0.0000 E_vdwl = 795.9048
	+E_coul = 14713.7330 E_long = -19512.5638 Press = 755.5971
	+Volume = 10779.9053
	+SHAKE stats (type/ave/delta) on step 1275000
	+ 2 1.09012 1.22915e-06
	+ 4 0.945106 0
	+ 5 1.00011 4.27305e-06
	+ 6 109.47 0.000381594
	+---------------- Step 1275000 ----- CPU = 4189.1273 (sec) ----------------
	+TotEng = -3339.5825 KinEng = 663.3894 Temp = 306.2662
	+PotEng = -4002.9719 E_bond = 0.2896 E_angle = 1.4150
	+E_dihed = 0.1048 E_impro = 0.0000 E_vdwl = 762.9918
	+E_coul = 14744.6096 E_long = -19512.3827 Press = 51.3486
	+Volume = 10876.8331
	+SHAKE stats (type/ave/delta) on step 1280000
	+ 2 1.08993 1.10275e-07
	+ 4 0.944938 0
	+ 5 0.999935 3.61685e-06
	+ 6 109.47 0.000349043
	+---------------- Step 1280000 ----- CPU = 4205.9533 (sec) ----------------
	+TotEng = -3327.3115 KinEng = 639.4149 Temp = 295.1979
	+PotEng = -3966.7264 E_bond = 0.8477 E_angle = 4.1561
	+E_dihed = 0.2279 E_impro = 0.0000 E_vdwl = 727.7035
	+E_coul = 14809.3814 E_long = -19509.0429 Press = -539.7441
	+Volume = 10932.8841
	+SHAKE stats (type/ave/delta) on step 1285000
	+ 2 1.08998 1.33599e-07
	+ 4 0.94498 0
	+ 5 0.999979 3.53295e-06
	+ 6 109.47 0.000381119
	+---------------- Step 1285000 ----- CPU = 4223.1642 (sec) ----------------
	+TotEng = -3309.7965 KinEng = 681.8449 Temp = 314.7865
	+PotEng = -3991.6414 E_bond = 0.4160 E_angle = 3.3326
	+E_dihed = 0.3573 E_impro = 0.0000 E_vdwl = 699.4438
	+E_coul = 14815.9830 E_long = -19511.1742 Press = -1412.7923
	+Volume = 11013.2291
	+SHAKE stats (type/ave/delta) on step 1290000
	+ 2 1.09007 5.1326e-07
	+ 4 0.94506 0
	+ 5 1.00006 8.5538e-06
	+ 6 109.47 0.000485333
	+---------------- Step 1290000 ----- CPU = 4239.9089 (sec) ----------------
	+TotEng = -3286.5769 KinEng = 651.0955 Temp = 300.5905
	+PotEng = -3937.6724 E_bond = 0.5045 E_angle = 2.5481
	+E_dihed = 1.2859 E_impro = 0.0000 E_vdwl = 744.1147
	+E_coul = 14825.3852 E_long = -19511.5109 Press = -115.0227
	+Volume = 11103.2531
	+SHAKE stats (type/ave/delta) on step 1295000
	+ 2 1.08984 9.5923e-07
	+ 4 0.94486 0
	+ 5 0.999851 4.201e-06
	+ 6 109.47 0.000424283
	+---------------- Step 1295000 ----- CPU = 4256.2453 (sec) ----------------
	+TotEng = -3360.6946 KinEng = 607.9673 Temp = 280.6795
	+PotEng = -3968.6618 E_bond = 0.0711 E_angle = 2.1179
	+E_dihed = 1.3436 E_impro = 0.0000 E_vdwl = 782.3572
	+E_coul = 14757.2147 E_long = -19511.7664 Press = 237.2891
	+Volume = 10939.0622
	+SHAKE stats (type/ave/delta) on step 1300000
	+ 2 1.09 8.10765e-08
	+ 4 0.945 0
	+ 5 1 3.46997e-06
	+ 6 109.47 0.000328789
	+---------------- Step 1300000 ----- CPU = 4274.0669 (sec) ----------------
	+TotEng = -3292.9692 KinEng = 652.6199 Temp = 301.2942
	+PotEng = -3945.5891 E_bond = 0.0114 E_angle = 4.0290
	+E_dihed = 0.3009 E_impro = 0.0000 E_vdwl = 711.2669
	+E_coul = 14847.0658 E_long = -19508.2631 Press = -937.9886
	+Volume = 11111.8658
	+SHAKE stats (type/ave/delta) on step 1305000
	+ 2 1.08992 1.99337e-07
	+ 4 0.944929 1.55431e-15
	+ 5 0.999925 4.63987e-06
	+ 6 109.47 0.000447061
	+---------------- Step 1305000 ----- CPU = 4291.4549 (sec) ----------------
	+TotEng = -3329.5120 KinEng = 639.3403 Temp = 295.1634
	+PotEng = -3968.8523 E_bond = 0.5207 E_angle = 3.2695
	+E_dihed = 0.0771 E_impro = 0.0000 E_vdwl = 773.8483
	+E_coul = 14766.5800 E_long = -19513.1478 Press = -62.8292
	+Volume = 11190.0635
	+SHAKE stats (type/ave/delta) on step 1310000
	+ 2 1.08996 2.7475e-07
	+ 4 0.944966 0
	+ 5 0.999964 4.62268e-06
	+ 6 109.47 0.0003615
	+---------------- Step 1310000 ----- CPU = 4308.5016 (sec) ----------------
	+TotEng = -3345.9710 KinEng = 635.8105 Temp = 293.5338
	+PotEng = -3981.7815 E_bond = 0.0958 E_angle = 6.7976
	+E_dihed = 0.1157 E_impro = 0.0000 E_vdwl = 792.7906
	+E_coul = 14731.6454 E_long = -19513.2265 Press = 538.5291
	+Volume = 11018.6303
	+SHAKE stats (type/ave/delta) on step 1315000
	+ 2 1.08994 8.09638e-07
	+ 4 0.944946 0
	+ 5 0.999944 4.06715e-06
	+ 6 109.47 0.000408182
	+---------------- Step 1315000 ----- CPU = 4324.9888 (sec) ----------------
	+TotEng = -3249.2563 KinEng = 667.4977 Temp = 308.1628
	+PotEng = -3916.7540 E_bond = 0.2753 E_angle = 5.4248
	+E_dihed = 0.1912 E_impro = 0.0000 E_vdwl = 743.4788
	+E_coul = 14845.3627 E_long = -19511.4869 Press = 398.7626
	+Volume = 10941.3865
	+SHAKE stats (type/ave/delta) on step 1320000
	+ 2 1.09 2.49049e-07
	+ 4 0.945002 0
	+ 5 1 4.61368e-06
	+ 6 109.47 0.000476868
	+---------------- Step 1320000 ----- CPU = 4341.4371 (sec) ----------------
	+TotEng = -3341.9017 KinEng = 639.8268 Temp = 295.3880
	+PotEng = -3981.7285 E_bond = 1.4238 E_angle = 4.5686
	+E_dihed = 1.5789 E_impro = 0.0000 E_vdwl = 703.0048
	+E_coul = 14820.1874 E_long = -19512.4919 Press = -1583.4236
	+Volume = 11164.2960
	+SHAKE stats (type/ave/delta) on step 1325000
	+ 2 1.08996 1.64601e-06
	+ 4 0.944969 0
	+ 5 0.999969 1.19193e-05
	+ 6 109.47 0.000934042
	+---------------- Step 1325000 ----- CPU = 4358.3516 (sec) ----------------
	+TotEng = -3312.6059 KinEng = 680.6177 Temp = 314.2199
	+PotEng = -3993.2236 E_bond = 0.5983 E_angle = 3.6581
	+E_dihed = 1.3102 E_impro = 0.0000 E_vdwl = 810.0835
	+E_coul = 14702.6151 E_long = -19511.4888 Press = 542.9704
	+Volume = 11001.0002
	+SHAKE stats (type/ave/delta) on step 1330000
	+ 2 1.09009 2.15071e-06
	+ 4 0.945078 0
	+ 5 1.00008 6.44079e-06
	+ 6 109.47 0.000484171
	+---------------- Step 1330000 ----- CPU = 4375.3198 (sec) ----------------
	+TotEng = -3320.0241 KinEng = 678.9788 Temp = 313.4633
	+PotEng = -3999.0028 E_bond = 0.4529 E_angle = 1.6625
	+E_dihed = 0.0884 E_impro = 0.0000 E_vdwl = 785.8691
	+E_coul = 14725.7948 E_long = -19512.8705 Press = 497.8118
	+Volume = 10810.0197
	+SHAKE stats (type/ave/delta) on step 1335000
	+ 2 1.09002 5.11293e-07
	+ 4 0.945017 0
	+ 5 1.00002 7.00015e-06
	+ 6 109.47 0.000701367
	+---------------- Step 1335000 ----- CPU = 4392.2276 (sec) ----------------
	+TotEng = -3346.6344 KinEng = 628.6727 Temp = 290.2385
	+PotEng = -3975.3071 E_bond = 0.5108 E_angle = 4.2151
	+E_dihed = 1.5910 E_impro = 0.0000 E_vdwl = 765.2717
	+E_coul = 14766.7463 E_long = -19513.6421 Press = -187.2133
	+Volume = 11058.6043
	+SHAKE stats (type/ave/delta) on step 1340000
	+ 2 1.09013 2.01836e-07
	+ 4 0.945115 0
	+ 5 1.00012 4.20579e-06
	+ 6 109.47 0.000384135
	+---------------- Step 1340000 ----- CPU = 4409.8858 (sec) ----------------
	+TotEng = -3379.6473 KinEng = 667.1140 Temp = 307.9857
	+PotEng = -4046.7613 E_bond = 0.5782 E_angle = 5.1320
	+E_dihed = 0.3365 E_impro = 0.0000 E_vdwl = 746.0514
	+E_coul = 14713.8993 E_long = -19512.7587 Press = -1040.7709
	+Volume = 11032.1502
	+SHAKE stats (type/ave/delta) on step 1345000
	+ 2 1.09007 1.28196e-06
	+ 4 0.945057 0
	+ 5 1.00006 1.67316e-05
	+ 6 109.47 0.00133545
	+---------------- Step 1345000 ----- CPU = 4426.4615 (sec) ----------------
	+TotEng = -3343.7795 KinEng = 648.6506 Temp = 299.4617
	+PotEng = -3992.4301 E_bond = 0.1684 E_angle = 1.6593
	+E_dihed = 0.4351 E_impro = 0.0000 E_vdwl = 737.0015
	+E_coul = 14778.8537 E_long = -19510.5481 Press = -648.6633
	+Volume = 11012.2338
	+SHAKE stats (type/ave/delta) on step 1350000
	+ 2 1.08994 1.49856e-06
	+ 4 0.944946 0
	+ 5 0.999943 7.90197e-06
	+ 6 109.47 0.000648912
	+---------------- Step 1350000 ----- CPU = 4443.0909 (sec) ----------------
	+TotEng = -3335.5277 KinEng = 656.5740 Temp = 303.1197
	+PotEng = -3992.1016 E_bond = 0.4678 E_angle = 3.2575
	+E_dihed = 0.6200 E_impro = 0.0000 E_vdwl = 804.2716
	+E_coul = 14711.4991 E_long = -19512.2175 Press = 887.8891
	+Volume = 10938.6673
	+SHAKE stats (type/ave/delta) on step 1355000
	+ 2 1.08988 1.26019e-07
	+ 4 0.944895 0
	+ 5 0.99989 4.2558e-06
	+ 6 109.47 0.000375147
	+---------------- Step 1355000 ----- CPU = 4459.6801 (sec) ----------------
	+TotEng = -3274.7270 KinEng = 645.3893 Temp = 297.9560
	+PotEng = -3920.1163 E_bond = 0.5614 E_angle = 1.7896
	+E_dihed = 1.1020 E_impro = 0.0000 E_vdwl = 762.4661
	+E_coul = 14826.1755 E_long = -19512.2109 Press = 475.7372
	+Volume = 10999.0791
	+SHAKE stats (type/ave/delta) on step 1360000
	+ 2 1.09002 2.07039e-06
	+ 4 0.945014 0
	+ 5 1.00002 5.22601e-06
	+ 6 109.47 0.000569496
	+---------------- Step 1360000 ----- CPU = 4476.4050 (sec) ----------------
	+TotEng = -3336.4621 KinEng = 630.7791 Temp = 291.2110
	+PotEng = -3967.2412 E_bond = 0.5600 E_angle = 2.6657
	+E_dihed = 0.6278 E_impro = 0.0000 E_vdwl = 750.9996
	+E_coul = 14790.6575 E_long = -19512.7517 Press = -529.0266
	+Volume = 11257.8501
	+SHAKE stats (type/ave/delta) on step 1365000
	+ 2 1.08991 2.37986e-06
	+ 4 0.944919 0
	+ 5 0.999916 6.11161e-06
	+ 6 109.47 0.000629377
	+---------------- Step 1365000 ----- CPU = 4493.1857 (sec) ----------------
	+TotEng = -3371.2948 KinEng = 640.6440 Temp = 295.7653
	+PotEng = -4011.9389 E_bond = 0.2083 E_angle = 2.2509
	+E_dihed = 0.6433 E_impro = 0.0000 E_vdwl = 771.5768
	+E_coul = 14724.9144 E_long = -19511.5326 Press = -163.9446
	+Volume = 11037.3395
	+SHAKE stats (type/ave/delta) on step 1370000
	+ 2 1.09004 2.09123e-07
	+ 4 0.945033 0
	+ 5 1.00004 3.72823e-06
	+ 6 109.47 0.000395174
	+---------------- Step 1370000 ----- CPU = 4509.8336 (sec) ----------------
	+TotEng = -3371.1083 KinEng = 637.4177 Temp = 294.2758
	+PotEng = -4008.5260 E_bond = 0.5209 E_angle = 2.5176
	+E_dihed = 1.7553 E_impro = 0.0000 E_vdwl = 787.5859
	+E_coul = 14709.7804 E_long = -19510.6861 Press = 473.6130
	+Volume = 10909.3442
	+SHAKE stats (type/ave/delta) on step 1375000
	+ 2 1.08993 2.94153e-06
	+ 4 0.94494 0
	+ 5 0.999938 1.03332e-05
	+ 6 109.47 0.00128791
	+---------------- Step 1375000 ----- CPU = 4526.4828 (sec) ----------------
	+TotEng = -3376.3117 KinEng = 627.3979 Temp = 289.6500
	+PotEng = -4003.7095 E_bond = 1.0980 E_angle = 2.8043
	+E_dihed = 2.1035 E_impro = 0.0000 E_vdwl = 724.4394
	+E_coul = 14777.4704 E_long = -19511.6251 Press = -573.2851
	+Volume = 10849.4711
	+SHAKE stats (type/ave/delta) on step 1380000
	+ 2 1.09002 1.07135e-06
	+ 4 0.945018 0
	+ 5 1.00002 8.43701e-06
	+ 6 109.47 0.000660947
	+---------------- Step 1380000 ----- CPU = 4542.0079 (sec) ----------------
	+TotEng = -3305.0042 KinEng = 664.6208 Temp = 306.8346
	+PotEng = -3969.6249 E_bond = 0.2277 E_angle = 3.5079
	+E_dihed = 1.9744 E_impro = 0.0000 E_vdwl = 798.6114
	+E_coul = 14739.7758 E_long = -19513.7221 Press = 633.0909
	+Volume = 11138.7893
	+SHAKE stats (type/ave/delta) on step 1385000
	+ 2 1.09011 1.81331e-08
	+ 4 0.945095 0
	+ 5 1.0001 3.51298e-06
	+ 6 109.47 0.000352294
	+---------------- Step 1385000 ----- CPU = 4557.7423 (sec) ----------------
	+TotEng = -3336.5212 KinEng = 655.6242 Temp = 302.6812
	+PotEng = -3992.1453 E_bond = 0.1235 E_angle = 4.9787
	+E_dihed = 0.4289 E_impro = 0.0000 E_vdwl = 722.7586
	+E_coul = 14791.9395 E_long = -19512.3745 Press = -976.7929
	+Volume = 11060.4769
	+SHAKE stats (type/ave/delta) on step 1390000
	+ 2 1.08994 5.10765e-07
	+ 4 0.94495 0
	+ 5 0.999948 4.40646e-06
	+ 6 109.47 0.00037591
	+---------------- Step 1390000 ----- CPU = 4573.3808 (sec) ----------------
	+TotEng = -3360.9543 KinEng = 637.1477 Temp = 294.1512
	+PotEng = -3998.1020 E_bond = 1.1549 E_angle = 3.1026
	+E_dihed = 0.5695 E_impro = 0.0000 E_vdwl = 845.1154
	+E_coul = 14663.3461 E_long = -19511.3905 Press = 1001.8318
	+Volume = 11140.8267
	+SHAKE stats (type/ave/delta) on step 1395000
	+ 2 1.09004 1.0946e-06
	+ 4 0.945035 0
	+ 5 1.00004 5.15001e-06
	+ 6 109.47 0.000470357
	+---------------- Step 1395000 ----- CPU = 4589.3492 (sec) ----------------
	+TotEng = -3419.0157 KinEng = 617.7439 Temp = 285.1931
	+PotEng = -4036.7597 E_bond = 2.0720 E_angle = 3.3480
	+E_dihed = 0.6107 E_impro = 0.0000 E_vdwl = 805.6505
	+E_coul = 14658.9929 E_long = -19507.4339 Press = 34.8216
	+Volume = 11276.8955
	+SHAKE stats (type/ave/delta) on step 1400000
	+ 2 1.08997 2.28824e-06
	+ 4 0.944976 0
	+ 5 0.999974 8.33078e-06
	+ 6 109.47 0.000972715
	+---------------- Step 1400000 ----- CPU = 4605.1196 (sec) ----------------
	+TotEng = -3363.0783 KinEng = 640.6159 Temp = 295.7523
	+PotEng = -4003.6942 E_bond = 0.1921 E_angle = 6.4768
	+E_dihed = 0.4797 E_impro = 0.0000 E_vdwl = 821.9320
	+E_coul = 14679.4333 E_long = -19512.2081 Press = 1241.4700
	+Volume = 10854.3208
	+SHAKE stats (type/ave/delta) on step 1405000
	+ 2 1.08997 1.04288e-06
	+ 4 0.94497 0
	+ 5 0.999969 4.28725e-06
	+ 6 109.47 0.000412047
	+---------------- Step 1405000 ----- CPU = 4621.9867 (sec) ----------------
	+TotEng = -3315.5194 KinEng = 684.1495 Temp = 315.8504
	+PotEng = -3999.6689 E_bond = 0.3572 E_angle = 4.6211
	+E_dihed = 1.3301 E_impro = 0.0000 E_vdwl = 798.0987
	+E_coul = 14707.4291 E_long = -19511.5052 Press = 859.0172
	+Volume = 10826.2554
	+SHAKE stats (type/ave/delta) on step 1410000
	+ 2 1.09003 2.00879e-06
	+ 4 0.945026 0
	+ 5 1.00003 4.59575e-06
	+ 6 109.47 0.000519838
	+---------------- Step 1410000 ----- CPU = 4638.9673 (sec) ----------------
	+TotEng = -3404.7531 KinEng = 642.6307 Temp = 296.6825
	+PotEng = -4047.3838 E_bond = 0.4631 E_angle = 3.1914
	+E_dihed = 0.2133 E_impro = 0.0000 E_vdwl = 794.9710
	+E_coul = 14666.2760 E_long = -19512.4986 Press = 100.5795
	+Volume = 10968.4983
	+SHAKE stats (type/ave/delta) on step 1415000
	+ 2 1.08999 1.64442e-06
	+ 4 0.944993 0
	+ 5 0.999993 5.80841e-06
	+ 6 109.47 0.00038092
	+---------------- Step 1415000 ----- CPU = 4656.1345 (sec) ----------------
	+TotEng = -3345.7258 KinEng = 632.4381 Temp = 291.9769
	+PotEng = -3978.1639 E_bond = 1.0650 E_angle = 2.9360
	+E_dihed = 1.5773 E_impro = 0.0000 E_vdwl = 685.8524
	+E_coul = 14841.6432 E_long = -19511.2378 Press = -1706.1382
	+Volume = 11079.7242
	+SHAKE stats (type/ave/delta) on step 1420000
	+ 2 1.09001 5.50219e-07
	+ 4 0.945009 0
	+ 5 1.00001 4.98462e-06
	+ 6 109.47 0.000451165
	+---------------- Step 1420000 ----- CPU = 4672.5571 (sec) ----------------
	+TotEng = -3344.9999 KinEng = 647.7443 Temp = 299.0433
	+PotEng = -3992.7442 E_bond = 0.0642 E_angle = 4.6223
	+E_dihed = 0.2127 E_impro = 0.0000 E_vdwl = 753.9884
	+E_coul = 14758.5738 E_long = -19510.2056 Press = -289.0799
	+Volume = 11004.3737
	+SHAKE stats (type/ave/delta) on step 1425000
	+ 2 1.09003 1.80726e-06
	+ 4 0.945025 0
	+ 5 1.00003 6.13671e-06
	+ 6 109.47 0.000527727
	+---------------- Step 1425000 ----- CPU = 4689.3576 (sec) ----------------
	+TotEng = -3398.5093 KinEng = 620.2411 Temp = 286.3459
	+PotEng = -4018.7505 E_bond = 0.0324 E_angle = 2.8965
	+E_dihed = 0.3318 E_impro = 0.0000 E_vdwl = 770.5055
	+E_coul = 14718.5696 E_long = -19511.0862 Press = -561.3880
	+Volume = 11186.0265
	+SHAKE stats (type/ave/delta) on step 1430000
	+ 2 1.09003 8.6165e-07
	+ 4 0.945029 7.77156e-16
	+ 5 1.00003 5.7192e-06
	+ 6 109.47 0.000526035
	+---------------- Step 1430000 ----- CPU = 4706.1635 (sec) ----------------
	+TotEng = -3356.6903 KinEng = 669.6625 Temp = 309.1622
	+PotEng = -4026.3527 E_bond = 0.0916 E_angle = 2.4124
	+E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 732.1952
	+E_coul = 14748.5595 E_long = -19509.8988 Press = -595.0717
	+Volume = 10785.5005
	+SHAKE stats (type/ave/delta) on step 1435000
	+ 2 1.09 1.42764e-06
	+ 4 0.944999 0
	+ 5 0.999999 6.64548e-06
	+ 6 109.47 0.000503661
	+---------------- Step 1435000 ----- CPU = 4722.9931 (sec) ----------------
	+TotEng = -3345.4282 KinEng = 670.1845 Temp = 309.4032
	+PotEng = -4015.6127 E_bond = 0.0599 E_angle = 3.5726
	+E_dihed = 1.4346 E_impro = 0.0000 E_vdwl = 760.5222
	+E_coul = 14729.8810 E_long = -19511.0831 Press = -600.7473
	+Volume = 11189.1967
	+SHAKE stats (type/ave/delta) on step 1440000
	+ 2 1.09004 3.7609e-06
	+ 4 0.945031 0
	+ 5 1.00003 1.47746e-05
	+ 6 109.47 0.001204
	+---------------- Step 1440000 ----- CPU = 4740.1189 (sec) ----------------
	+TotEng = -3341.7076 KinEng = 656.7635 Temp = 303.2072
	+PotEng = -3998.4711 E_bond = 0.1697 E_angle = 4.2483
	+E_dihed = 0.1342 E_impro = 0.0000 E_vdwl = 771.6964
	+E_coul = 14735.6977 E_long = -19510.4174 Press = -191.5527
	+Volume = 11119.0557
	+SHAKE stats (type/ave/delta) on step 1445000
	+ 2 1.08999 1.07887e-06
	+ 4 0.944994 0
	+ 5 0.999994 5.31636e-06
	+ 6 109.47 0.000479929
	+---------------- Step 1445000 ----- CPU = 4757.1296 (sec) ----------------
	+TotEng = -3371.1122 KinEng = 665.2115 Temp = 307.1074
	+PotEng = -4036.3237 E_bond = 0.3103 E_angle = 4.5777
	+E_dihed = 0.9364 E_impro = 0.0000 E_vdwl = 762.2858
	+E_coul = 14708.5166 E_long = -19512.9506 Press = -828.3593
	+Volume = 11248.2110
	+SHAKE stats (type/ave/delta) on step 1450000
	+ 2 1.09 2.67007e-06
	+ 4 0.945005 0
	+ 5 1.00001 6.90451e-06
	+ 6 109.47 0.000819737
	+---------------- Step 1450000 ----- CPU = 4774.3728 (sec) ----------------
	+TotEng = -3308.0790 KinEng = 665.5100 Temp = 307.2452
	+PotEng = -3973.5891 E_bond = 0.3670 E_angle = 4.5005
	+E_dihed = 0.3938 E_impro = 0.0000 E_vdwl = 764.8526
	+E_coul = 14766.5780 E_long = -19510.2810 Press = 533.9428
	+Volume = 10839.2006
	+SHAKE stats (type/ave/delta) on step 1455000
	+ 2 1.09003 5.61628e-07
	+ 4 0.945028 0
	+ 5 1.00003 5.76872e-06
	+ 6 109.47 0.000836016
	+---------------- Step 1455000 ----- CPU = 4791.7531 (sec) ----------------
	+TotEng = -3297.2017 KinEng = 653.9874 Temp = 301.9255
	+PotEng = -3951.1890 E_bond = 0.6270 E_angle = 3.4857
	+E_dihed = 0.3373 E_impro = 0.0000 E_vdwl = 792.5570
	+E_coul = 14763.6925 E_long = -19511.8885 Press = 951.0951
	+Volume = 10953.7259
	+SHAKE stats (type/ave/delta) on step 1460000
	+ 2 1.08993 2.94603e-07
	+ 4 0.944936 0
	+ 5 0.999933 6.06437e-06
	+ 6 109.47 0.000530265
	+---------------- Step 1460000 ----- CPU = 4808.6547 (sec) ----------------
	+TotEng = -3331.7842 KinEng = 661.7823 Temp = 305.5242
	+PotEng = -3993.5664 E_bond = 0.6018 E_angle = 5.2940
	+E_dihed = 0.8517 E_impro = 0.0000 E_vdwl = 735.2476
	+E_coul = 14774.7236 E_long = -19510.2851 Press = -562.3979
	+Volume = 10970.4133
	+SHAKE stats (type/ave/delta) on step 1465000
	+ 2 1.09004 3.18131e-06
	+ 4 0.945036 0
	+ 5 1.00004 1.80921e-05
	+ 6 109.47 0.00120323
	+---------------- Step 1465000 ----- CPU = 4825.9469 (sec) ----------------
	+TotEng = -3298.3576 KinEng = 668.0210 Temp = 308.4044
	+PotEng = -3966.3786 E_bond = 0.4990 E_angle = 2.6659
	+E_dihed = 0.0362 E_impro = 0.0000 E_vdwl = 707.4518
	+E_coul = 14835.8719 E_long = -19512.9033 Press = -435.1963
	+Volume = 10795.1483
	+SHAKE stats (type/ave/delta) on step 1470000
	+ 2 1.09004 2.53524e-07
	+ 4 0.945034 0
	+ 5 1.00004 4.38356e-06
	+ 6 109.47 0.00035154
	+---------------- Step 1470000 ----- CPU = 4843.0570 (sec) ----------------
	+TotEng = -3364.9706 KinEng = 678.2042 Temp = 313.1057
	+PotEng = -4043.1749 E_bond = 0.1380 E_angle = 3.3396
	+E_dihed = 3.6290 E_impro = 0.0000 E_vdwl = 785.3865
	+E_coul = 14676.1706 E_long = -19511.8387 Press = 23.5872
	+Volume = 10886.5849
	+SHAKE stats (type/ave/delta) on step 1475000
	+ 2 1.08999 1.77067e-06
	+ 4 0.944989 0
	+ 5 0.99999 8.82264e-06
	+ 6 109.47 0.000814072
	+---------------- Step 1475000 ----- CPU = 4859.9592 (sec) ----------------
	+TotEng = -3330.0737 KinEng = 661.5195 Temp = 305.4029
	+PotEng = -3991.5932 E_bond = 1.3434 E_angle = 4.5130
	+E_dihed = 1.0185 E_impro = 0.0000 E_vdwl = 776.5688
	+E_coul = 14735.4676 E_long = -19510.5045 Press = 354.3796
	+Volume = 11018.4910
	+SHAKE stats (type/ave/delta) on step 1480000
	+ 2 1.09002 2.23011e-06
	+ 4 0.945016 0
	+ 5 1.00002 1.10681e-05
	+ 6 109.47 0.00106556
	+---------------- Step 1480000 ----- CPU = 4876.5918 (sec) ----------------
	+TotEng = -3387.1743 KinEng = 644.1622 Temp = 297.3896
	+PotEng = -4031.3365 E_bond = 0.5999 E_angle = 4.7436
	+E_dihed = 0.1400 E_impro = 0.0000 E_vdwl = 766.0203
	+E_coul = 14706.2320 E_long = -19509.0722 Press = -100.0568
	+Volume = 10844.5646
	+SHAKE stats (type/ave/delta) on step 1485000
	+ 2 1.09004 3.32366e-06
	+ 4 0.945036 0
	+ 5 1.00004 8.15329e-06
	+ 6 109.47 0.000672061
	+---------------- Step 1485000 ----- CPU = 4894.1521 (sec) ----------------
	+TotEng = -3347.3696 KinEng = 652.9891 Temp = 301.4647
	+PotEng = -4000.3587 E_bond = 0.5612 E_angle = 3.6763
	+E_dihed = 0.7914 E_impro = 0.0000 E_vdwl = 800.8070
	+E_coul = 14705.1478 E_long = -19511.3424 Press = 711.9240
	+Volume = 10890.2181
	+SHAKE stats (type/ave/delta) on step 1490000
	+ 2 1.09008 1.10374e-06
	+ 4 0.945069 0
	+ 5 1.00007 8.40975e-06
	+ 6 109.47 0.000710973
	+---------------- Step 1490000 ----- CPU = 4911.1434 (sec) ----------------
	+TotEng = -3330.0096 KinEng = 673.4195 Temp = 310.8967
	+PotEng = -4003.4291 E_bond = 0.7807 E_angle = 5.7890
	+E_dihed = 1.2407 E_impro = 0.0000 E_vdwl = 717.7929
	+E_coul = 14782.8979 E_long = -19511.9303 Press = -1124.5857
	+Volume = 11019.9101
	+SHAKE stats (type/ave/delta) on step 1495000
	+ 2 1.09 1.27613e-06
	+ 4 0.945004 0
	+ 5 1 8.03862e-06
	+ 6 109.47 0.000478975
	+---------------- Step 1495000 ----- CPU = 4928.7740 (sec) ----------------
	+TotEng = -3340.4628 KinEng = 689.0498 Temp = 318.1127
	+PotEng = -4029.5126 E_bond = 1.4426 E_angle = 1.7661
	+E_dihed = 0.4919 E_impro = 0.0000 E_vdwl = 807.7765
	+E_coul = 14669.8743 E_long = -19510.8641 Press = 705.7548
	+Volume = 10785.2964
	+SHAKE stats (type/ave/delta) on step 1500000
	+ 2 1.09 2.6619e-07
	+ 4 0.945004 0
	+ 5 1 6.70489e-06
	+ 6 109.47 0.000606729
	+---------------- Step 1500000 ----- CPU = 4945.1358 (sec) ----------------
	+TotEng = -3357.5716 KinEng = 658.0766 Temp = 303.8134
	+PotEng = -4015.6482 E_bond = 0.0480 E_angle = 4.5279
	+E_dihed = 1.3284 E_impro = 0.0000 E_vdwl = 705.8331
	+E_coul = 14784.2653 E_long = -19511.6509 Press = -1481.5557
	+Volume = 11123.9014
	+SHAKE stats (type/ave/delta) on step 1505000
	+ 2 1.08993 4.56309e-07
	+ 4 0.944938 0
	+ 5 0.999935 3.86808e-06
	+ 6 109.47 0.000390133
	+---------------- Step 1505000 ----- CPU = 4960.7627 (sec) ----------------
	+TotEng = -3326.6485 KinEng = 624.5387 Temp = 288.3300
	+PotEng = -3951.1873 E_bond = 0.1192 E_angle = 5.8887
	+E_dihed = 1.4379 E_impro = 0.0000 E_vdwl = 762.2533
	+E_coul = 14791.0006 E_long = -19511.8869 Press = 138.7611
	+Volume = 10956.6247
	+SHAKE stats (type/ave/delta) on step 1510000
	+ 2 1.09003 3.89446e-07
	+ 4 0.945024 0
	+ 5 1.00003 5.38752e-06
	+ 6 109.47 0.000575378
	+---------------- Step 1510000 ----- CPU = 4976.3769 (sec) ----------------
	+TotEng = -3356.5624 KinEng = 649.6104 Temp = 299.9048
	+PotEng = -4006.1728 E_bond = 0.4267 E_angle = 3.2960
	+E_dihed = 0.1167 E_impro = 0.0000 E_vdwl = 784.7261
	+E_coul = 14717.7689 E_long = -19512.5072 Press = 383.1598
	+Volume = 10920.8748
	+SHAKE stats (type/ave/delta) on step 1515000
	+ 2 1.08986 5.79269e-07
	+ 4 0.944878 0
	+ 5 0.999872 4.34952e-06
	+ 6 109.47 0.000371935
	+---------------- Step 1515000 ----- CPU = 4992.1844 (sec) ----------------
	+TotEng = -3311.4013 KinEng = 672.9869 Temp = 310.6970
	+PotEng = -3984.3882 E_bond = 0.8598 E_angle = 5.3212
	+E_dihed = 1.3753 E_impro = 0.0000 E_vdwl = 771.2639
	+E_coul = 14750.1950 E_long = -19513.4033 Press = 354.2624
	+Volume = 10826.0797
	+SHAKE stats (type/ave/delta) on step 1520000
	+ 2 1.08996 6.15353e-07
	+ 4 0.944965 0
	+ 5 0.999964 5.63646e-06
	+ 6 109.47 0.000490335
	+---------------- Step 1520000 ----- CPU = 5007.7850 (sec) ----------------
	+TotEng = -3362.1391 KinEng = 659.1127 Temp = 304.2917
	+PotEng = -4021.2518 E_bond = 0.1670 E_angle = 4.4238
	+E_dihed = 1.4245 E_impro = 0.0000 E_vdwl = 812.7367
	+E_coul = 14670.8368 E_long = -19510.8406 Press = 1038.5509
	+Volume = 10805.5770
	+SHAKE stats (type/ave/delta) on step 1525000
	+ 2 1.08999 1.77472e-06
	+ 4 0.944992 0
	+ 5 0.999991 5.68833e-06
	+ 6 109.47 0.000519422
	+---------------- Step 1525000 ----- CPU = 5023.4137 (sec) ----------------
	+TotEng = -3352.3694 KinEng = 649.5328 Temp = 299.8690
	+PotEng = -4001.9022 E_bond = 0.3882 E_angle = 7.2478
	+E_dihed = 0.9159 E_impro = 0.0000 E_vdwl = 747.2542
	+E_coul = 14752.7180 E_long = -19510.4263 Press = -258.7759
	+Volume = 10896.2845
	+SHAKE stats (type/ave/delta) on step 1530000
	+ 2 1.08999 2.44445e-06
	+ 4 0.944992 0
	+ 5 0.999993 4.08206e-06
	+ 6 109.47 0.000514576
	+---------------- Step 1530000 ----- CPU = 5040.4489 (sec) ----------------
	+TotEng = -3359.0809 KinEng = 631.7198 Temp = 291.6453
	+PotEng = -3990.8007 E_bond = 0.3683 E_angle = 4.5633
	+E_dihed = 1.1730 E_impro = 0.0000 E_vdwl = 744.4486
	+E_coul = 14769.6772 E_long = -19511.0311 Press = -499.9561
	+Volume = 11140.8415
	+SHAKE stats (type/ave/delta) on step 1535000
	+ 2 1.08999 4.12738e-07
	+ 4 0.944994 0
	+ 5 0.999995 3.84578e-06
	+ 6 109.47 0.00036088
	+---------------- Step 1535000 ----- CPU = 5057.6720 (sec) ----------------
	+TotEng = -3347.3954 KinEng = 636.7839 Temp = 293.9832
	+PotEng = -3984.1793 E_bond = 2.2573 E_angle = 2.3546
	+E_dihed = 2.2874 E_impro = 0.0000 E_vdwl = 789.3181
	+E_coul = 14731.6054 E_long = -19512.0021 Press = 215.8477
	+Volume = 10959.7521
	+SHAKE stats (type/ave/delta) on step 1540000
	+ 2 1.09005 2.12023e-06
	+ 4 0.945044 0
	+ 5 1.00005 8.88747e-06
	+ 6 109.47 0.000822795
	+---------------- Step 1540000 ----- CPU = 5074.5684 (sec) ----------------
	+TotEng = -3321.0530 KinEng = 668.9883 Temp = 308.8510
	+PotEng = -3990.0412 E_bond = 0.5671 E_angle = 2.9386
	+E_dihed = 0.1711 E_impro = 0.0000 E_vdwl = 776.9020
	+E_coul = 14740.9206 E_long = -19511.5406 Press = 159.0924
	+Volume = 11096.1847
	+SHAKE stats (type/ave/delta) on step 1545000
	+ 2 1.08988 1.89029e-06
	+ 4 0.944895 0
	+ 5 0.99989 6.67236e-06
	+ 6 109.47 0.000724623
	+---------------- Step 1545000 ----- CPU = 5091.0342 (sec) ----------------
	+TotEng = -3349.7184 KinEng = 653.9314 Temp = 301.8997
	+PotEng = -4003.6498 E_bond = 0.0282 E_angle = 2.3169
	+E_dihed = 0.1166 E_impro = 0.0000 E_vdwl = 815.2879
	+E_coul = 14690.3978 E_long = -19511.7973 Press = 920.7949
	+Volume = 10992.8621
	+SHAKE stats (type/ave/delta) on step 1550000
	+ 2 1.08996 2.27753e-06
	+ 4 0.944972 7.77156e-16
	+ 5 0.999966 9.54065e-06
	+ 6 109.47 0.000783414
	+---------------- Step 1550000 ----- CPU = 5107.9717 (sec) ----------------
	+TotEng = -3329.6839 KinEng = 655.3843 Temp = 302.5704
	+PotEng = -3985.0682 E_bond = 0.2091 E_angle = 2.8091
	+E_dihed = 0.0740 E_impro = 0.0000 E_vdwl = 762.6817
	+E_coul = 14759.9800 E_long = -19510.8221 Press = -200.4377
	+Volume = 11100.1570
	+SHAKE stats (type/ave/delta) on step 1555000
	+ 2 1.0901 6.56419e-07
	+ 4 0.945082 0
	+ 5 1.00009 5.8052e-06
	+ 6 109.47 0.000489048
	+---------------- Step 1555000 ----- CPU = 5125.3255 (sec) ----------------
	+TotEng = -3314.6086 KinEng = 645.2326 Temp = 297.8837
	+PotEng = -3959.8412 E_bond = 0.0367 E_angle = 2.5868
	+E_dihed = 0.7841 E_impro = 0.0000 E_vdwl = 812.2033
	+E_coul = 14732.6057 E_long = -19508.0578 Press = 548.9424
	+Volume = 11241.3404
	+SHAKE stats (type/ave/delta) on step 1560000
	+ 2 1.0901 3.96821e-06
	+ 4 0.945086 0
	+ 5 1.00009 1.03107e-05
	+ 6 109.47 0.000651399
	+---------------- Step 1560000 ----- CPU = 5142.4561 (sec) ----------------
	+TotEng = -3367.9175 KinEng = 636.2696 Temp = 293.7458
	+PotEng = -4004.1870 E_bond = 0.1138 E_angle = 4.4702
	+E_dihed = 1.2103 E_impro = 0.0000 E_vdwl = 714.4289
	+E_coul = 14787.2105 E_long = -19511.6206 Press = -1240.1552
	+Volume = 11001.1893
	+SHAKE stats (type/ave/delta) on step 1565000
	+ 2 1.09006 7.0968e-07
	+ 4 0.945055 0
	+ 5 1.00006 6.13396e-06
	+ 6 109.47 0.000498819
	+---------------- Step 1565000 ----- CPU = 5159.6268 (sec) ----------------
	+TotEng = -3394.4147 KinEng = 648.1403 Temp = 299.2261
	+PotEng = -4042.5550 E_bond = 0.3180 E_angle = 2.4041
	+E_dihed = 1.0388 E_impro = 0.0000 E_vdwl = 811.7877
	+E_coul = 14651.4709 E_long = -19509.5745 Press = 835.1614
	+Volume = 10763.1207
	+SHAKE stats (type/ave/delta) on step 1570000
	+ 2 1.08984 1.11103e-06
	+ 4 0.944863 0
	+ 5 0.999856 7.34246e-06
	+ 6 109.47 0.000685819
	+---------------- Step 1570000 ----- CPU = 5176.5891 (sec) ----------------
	+TotEng = -3274.2840 KinEng = 701.9707 Temp = 324.0779
	+PotEng = -3976.2547 E_bond = 0.3692 E_angle = 6.2032
	+E_dihed = 0.7305 E_impro = 0.0000 E_vdwl = 763.4079
	+E_coul = 14764.7971 E_long = -19511.7627 Press = 235.8734
	+Volume = 10924.3217
	+SHAKE stats (type/ave/delta) on step 1575000
	+ 2 1.08994 6.37307e-06
	+ 4 0.94495 0
	+ 5 0.999948 1.52975e-05
	+ 6 109.47 0.00142953
	+---------------- Step 1575000 ----- CPU = 5193.4628 (sec) ----------------
	+TotEng = -3359.6749 KinEng = 633.2036 Temp = 292.3303
	+PotEng = -3992.8785 E_bond = 0.2324 E_angle = 3.5638
	+E_dihed = 0.0389 E_impro = 0.0000 E_vdwl = 728.4018
	+E_coul = 14786.1559 E_long = -19511.2713 Press = -1080.7124
	+Volume = 11154.6396
	+SHAKE stats (type/ave/delta) on step 1580000
	+ 2 1.08998 3.49438e-07
	+ 4 0.944982 0
	+ 5 0.999982 4.75616e-06
	+ 6 109.47 0.00041482
	+---------------- Step 1580000 ----- CPU = 5210.3783 (sec) ----------------
	+TotEng = -3311.2834 KinEng = 678.8945 Temp = 313.4244
	+PotEng = -3990.1779 E_bond = 1.0571 E_angle = 3.8654
	+E_dihed = 0.2461 E_impro = 0.0000 E_vdwl = 799.6578
	+E_coul = 14714.6395 E_long = -19509.6438 Press = 673.8405
	+Volume = 11073.8422
	+SHAKE stats (type/ave/delta) on step 1585000
	+ 2 1.09006 1.81753e-06
	+ 4 0.945049 0
	+ 5 1.00005 1.1571e-05
	+ 6 109.47 0.000897374
	+---------------- Step 1585000 ----- CPU = 5227.0300 (sec) ----------------
	+TotEng = -3288.1563 KinEng = 673.2831 Temp = 310.8337
	+PotEng = -3961.4394 E_bond = 0.4066 E_angle = 5.4528
	+E_dihed = 0.4085 E_impro = 0.0000 E_vdwl = 720.8861
	+E_coul = 14820.3724 E_long = -19508.9658 Press = -927.4179
	+Volume = 11071.9948
	+SHAKE stats (type/ave/delta) on step 1590000
	+ 2 1.09006 6.25667e-08
	+ 4 0.945053 0
	+ 5 1.00006 3.71206e-06
	+ 6 109.47 0.000338569
	+---------------- Step 1590000 ----- CPU = 5243.6417 (sec) ----------------
	+TotEng = -3268.5159 KinEng = 669.1437 Temp = 308.9227
	+PotEng = -3937.6596 E_bond = 2.2356 E_angle = 3.2959
	+E_dihed = 1.6050 E_impro = 0.0000 E_vdwl = 728.6985
	+E_coul = 14837.4876 E_long = -19510.9822 Press = -483.8740
	+Volume = 10988.3789
	+SHAKE stats (type/ave/delta) on step 1595000
	+ 2 1.09005 2.90893e-06
	+ 4 0.945045 0
	+ 5 1.00005 1.08055e-05
	+ 6 109.47 0.000970603
	+---------------- Step 1595000 ----- CPU = 5260.7989 (sec) ----------------
	+TotEng = -3415.5456 KinEng = 630.2480 Temp = 290.9658
	+PotEng = -4045.7935 E_bond = 0.1341 E_angle = 2.8348
	+E_dihed = 0.3901 E_impro = 0.0000 E_vdwl = 718.6158
	+E_coul = 14746.6582 E_long = -19514.4264 Press = -1474.4312
	+Volume = 11005.0703
	+SHAKE stats (type/ave/delta) on step 1600000
	+ 2 1.08986 1.3146e-06
	+ 4 0.944879 0
	+ 5 0.999874 1.04078e-05
	+ 6 109.47 0.000854068
	+---------------- Step 1600000 ----- CPU = 5277.5590 (sec) ----------------
	+TotEng = -3318.0703 KinEng = 642.1582 Temp = 296.4644
	+PotEng = -3960.2286 E_bond = 1.0943 E_angle = 3.9434
	+E_dihed = 0.2616 E_impro = 0.0000 E_vdwl = 789.7179
	+E_coul = 14754.9881 E_long = -19510.2338 Press = 108.0960
	+Volume = 11277.8324
	+SHAKE stats (type/ave/delta) on step 1605000
	+ 2 1.08995 7.13141e-07
	+ 4 0.944961 0
	+ 5 0.999958 4.44848e-06
	+ 6 109.47 0.000416084
	+---------------- Step 1605000 ----- CPU = 5294.3241 (sec) ----------------
	+TotEng = -3354.4063 KinEng = 645.9999 Temp = 298.2380
	+PotEng = -4000.4062 E_bond = 0.0353 E_angle = 4.9333
	+E_dihed = 1.1554 E_impro = 0.0000 E_vdwl = 805.6135
	+E_coul = 14699.3875 E_long = -19511.5311 Press = 677.9926
	+Volume = 10990.9982
	+SHAKE stats (type/ave/delta) on step 1610000
	+ 2 1.09002 3.15144e-06
	+ 4 0.945022 0
	+ 5 1.00002 1.40003e-05
	+ 6 109.47 0.00128645
	+---------------- Step 1610000 ----- CPU = 5310.7560 (sec) ----------------
	+TotEng = -3366.1967 KinEng = 626.7723 Temp = 289.3611
	+PotEng = -3992.9690 E_bond = 0.0239 E_angle = 4.1724
	+E_dihed = 0.7622 E_impro = 0.0000 E_vdwl = 786.1754
	+E_coul = 14725.9486 E_long = -19510.0515 Press = 329.3927
	+Volume = 10919.0335
	+SHAKE stats (type/ave/delta) on step 1615000
	+ 2 1.08994 3.28874e-06
	+ 4 0.94495 0
	+ 5 0.999947 9.23108e-06
	+ 6 109.47 0.00077618
	+---------------- Step 1615000 ----- CPU = 5327.5998 (sec) ----------------
	+TotEng = -3366.5581 KinEng = 649.5779 Temp = 299.8898
	+PotEng = -4016.1360 E_bond = 1.4314 E_angle = 3.0221
	+E_dihed = 0.5648 E_impro = 0.0000 E_vdwl = 795.0188
	+E_coul = 14694.9165 E_long = -19511.0895 Press = 158.7157
	+Volume = 10969.5819
	+SHAKE stats (type/ave/delta) on step 1620000
	+ 2 1.09005 8.77982e-07
	+ 4 0.94504 0
	+ 5 1.00004 4.23366e-06
	+ 6 109.47 0.000414789
	+---------------- Step 1620000 ----- CPU = 5344.7565 (sec) ----------------
	+TotEng = -3372.7346 KinEng = 660.2807 Temp = 304.8310
	+PotEng = -4033.0153 E_bond = 0.3098 E_angle = 5.9725
	+E_dihed = 0.6560 E_impro = 0.0000 E_vdwl = 737.5920
	+E_coul = 14736.4706 E_long = -19514.0162 Press = -808.4806
	+Volume = 10887.7456
	+SHAKE stats (type/ave/delta) on step 1625000
	+ 2 1.08992 2.91545e-07
	+ 4 0.944932 0
	+ 5 0.999929 5.18996e-06
	+ 6 109.47 0.000404676
	+---------------- Step 1625000 ----- CPU = 5362.3167 (sec) ----------------
	+TotEng = -3421.4745 KinEng = 619.2858 Temp = 285.9049
	+PotEng = -4040.7602 E_bond = 0.7124 E_angle = 6.5862
	+E_dihed = 1.3782 E_impro = 0.0000 E_vdwl = 764.9103
	+E_coul = 14697.7343 E_long = -19512.0816 Press = 301.4357
	+Volume = 10600.0727
	+SHAKE stats (type/ave/delta) on step 1630000
	+ 2 1.09003 3.36745e-06
	+ 4 0.945029 0
	+ 5 1.00003 1.4341e-05
	+ 6 109.47 0.000816005
	+---------------- Step 1630000 ----- CPU = 5377.8428 (sec) ----------------
	+TotEng = -3332.7050 KinEng = 669.6876 Temp = 309.1738
	+PotEng = -4002.3927 E_bond = 1.6760 E_angle = 6.5830
	+E_dihed = 0.7907 E_impro = 0.0000 E_vdwl = 809.4883
	+E_coul = 14691.5002 E_long = -19512.4309 Press = 718.1223
	+Volume = 10987.8774
	+SHAKE stats (type/ave/delta) on step 1635000
	+ 2 1.08981 1.79623e-06
	+ 4 0.944839 0
	+ 5 0.999829 8.52723e-06
	+ 6 109.47 0.000823389
	+---------------- Step 1635000 ----- CPU = 5393.2130 (sec) ----------------
	+TotEng = -3391.0752 KinEng = 641.2008 Temp = 296.0224
	+PotEng = -4032.2761 E_bond = 0.3314 E_angle = 5.2583
	+E_dihed = 0.2201 E_impro = 0.0000 E_vdwl = 816.0251
	+E_coul = 14655.8345 E_long = -19509.9454 Press = 799.4655
	+Volume = 10905.3135
	+SHAKE stats (type/ave/delta) on step 1640000
	+ 2 1.09001 9.03675e-07
	+ 4 0.945006 0
	+ 5 1.00001 4.87189e-06
	+ 6 109.47 0.000532824
	+---------------- Step 1640000 ----- CPU = 5408.3835 (sec) ----------------
	+TotEng = -3352.0332 KinEng = 638.8396 Temp = 294.9323
	+PotEng = -3990.8728 E_bond = 1.0321 E_angle = 3.9937
	+E_dihed = 0.7137 E_impro = 0.0000 E_vdwl = 799.3665
	+E_coul = 14717.3254 E_long = -19513.3042 Press = 543.2657
	+Volume = 11013.9249
	+SHAKE stats (type/ave/delta) on step 1645000
	+ 2 1.09 1.52627e-06
	+ 4 0.945001 0
	+ 5 1 4.9211e-06
	+ 6 109.47 0.000492965
	+---------------- Step 1645000 ----- CPU = 5423.3963 (sec) ----------------
	+TotEng = -3341.7694 KinEng = 670.0589 Temp = 309.3452
	+PotEng = -4011.8283 E_bond = 0.4004 E_angle = 4.0821
	+E_dihed = 1.3736 E_impro = 0.0000 E_vdwl = 794.3560
	+E_coul = 14702.6196 E_long = -19514.6601 Press = 372.0511
	+Volume = 10976.2991
	+SHAKE stats (type/ave/delta) on step 1650000
	+ 2 1.09002 1.43881e-06
	+ 4 0.945017 0
	+ 5 1.00002 7.48946e-06
	+ 6 109.47 0.000684706
	+---------------- Step 1650000 ----- CPU = 5438.4414 (sec) ----------------
	+TotEng = -3292.1356 KinEng = 674.4865 Temp = 311.3893
	+PotEng = -3966.6221 E_bond = 1.1335 E_angle = 3.8953
	+E_dihed = 0.9270 E_impro = 0.0000 E_vdwl = 750.1577
	+E_coul = 14787.6687 E_long = -19510.4044 Press = -315.3220
	+Volume = 11018.5450
	+SHAKE stats (type/ave/delta) on step 1655000
	+ 2 1.08998 7.49069e-07
	+ 4 0.944982 0
	+ 5 0.999982 4.52476e-06
	+ 6 109.47 0.000373337
	+---------------- Step 1655000 ----- CPU = 5454.8824 (sec) ----------------
	+TotEng = -3318.0214 KinEng = 663.7802 Temp = 306.4466
	+PotEng = -3981.8016 E_bond = 0.2145 E_angle = 6.3681
	+E_dihed = 0.4890 E_impro = 0.0000 E_vdwl = 807.8784
	+E_coul = 14715.3390 E_long = -19512.0907 Press = 872.1735
	+Volume = 10850.1581
	+SHAKE stats (type/ave/delta) on step 1660000
	+ 2 1.08997 2.52895e-06
	+ 4 0.944972 0
	+ 5 0.999971 1.27576e-05
	+ 6 109.47 0.00087048
	+---------------- Step 1660000 ----- CPU = 5471.7498 (sec) ----------------
	+TotEng = -3296.6427 KinEng = 659.2938 Temp = 304.3753
	+PotEng = -3955.9365 E_bond = 0.2621 E_angle = 4.7056
	+E_dihed = 0.6596 E_impro = 0.0000 E_vdwl = 700.2381
	+E_coul = 14851.3863 E_long = -19513.1882 Press = -1184.8399
	+Volume = 11124.8522
	+SHAKE stats (type/ave/delta) on step 1665000
	+ 2 1.09001 3.26895e-06
	+ 4 0.945003 0
	+ 5 1 5.64206e-06
	+ 6 109.47 0.000634067
	+---------------- Step 1665000 ----- CPU = 5488.7397 (sec) ----------------
	+TotEng = -3331.4338 KinEng = 668.1690 Temp = 308.4727
	+PotEng = -3999.6027 E_bond = 1.1099 E_angle = 5.1357
	+E_dihed = 1.0282 E_impro = 0.0000 E_vdwl = 810.1013
	+E_coul = 14695.7993 E_long = -19512.7772 Press = 668.4926
	+Volume = 10966.2894
	+SHAKE stats (type/ave/delta) on step 1670000
	+ 2 1.08996 1.5487e-06
	+ 4 0.944964 0
	+ 5 0.999962 5.97774e-06
	+ 6 109.47 0.000461667
	+---------------- Step 1670000 ----- CPU = 5505.5216 (sec) ----------------
	+TotEng = -3322.7261 KinEng = 647.4846 Temp = 298.9234
	+PotEng = -3970.2108 E_bond = 0.0501 E_angle = 3.9012
	+E_dihed = 1.2632 E_impro = 0.0000 E_vdwl = 744.7793
	+E_coul = 14790.9451 E_long = -19511.1498 Press = -614.1045
	+Volume = 11095.8640
	+SHAKE stats (type/ave/delta) on step 1675000
	+ 2 1.08999 7.26985e-07
	+ 4 0.944993 0
	+ 5 0.999993 4.23e-06
	+ 6 109.47 0.000369392
	+---------------- Step 1675000 ----- CPU = 5522.5547 (sec) ----------------
	+TotEng = -3377.2793 KinEng = 656.4698 Temp = 303.0716
	+PotEng = -4033.7492 E_bond = 1.3112 E_angle = 4.1470
	+E_dihed = 1.1318 E_impro = 0.0000 E_vdwl = 759.3931
	+E_coul = 14710.1295 E_long = -19509.8619 Press = -295.0212
	+Volume = 10756.2157
	+SHAKE stats (type/ave/delta) on step 1680000
	+ 2 1.08996 1.51042e-06
	+ 4 0.944968 0
	+ 5 0.999966 5.41613e-06
	+ 6 109.47 0.000564416
	+---------------- Step 1680000 ----- CPU = 5539.3350 (sec) ----------------
	+TotEng = -3328.2173 KinEng = 671.4419 Temp = 309.9837
	+PotEng = -3999.6592 E_bond = 0.1848 E_angle = 3.9643
	+E_dihed = 0.6865 E_impro = 0.0000 E_vdwl = 776.4096
	+E_coul = 14729.2793 E_long = -19510.1838 Press = 129.3956
	+Volume = 11065.8052
	+SHAKE stats (type/ave/delta) on step 1685000
	+ 2 1.08991 2.07159e-06
	+ 4 0.944924 0
	+ 5 0.99992 5.45498e-06
	+ 6 109.47 0.000627154
	+---------------- Step 1685000 ----- CPU = 5556.1582 (sec) ----------------
	+TotEng = -3352.5382 KinEng = 644.0858 Temp = 297.3543
	+PotEng = -3996.6240 E_bond = 1.3998 E_angle = 3.8947
	+E_dihed = 0.8410 E_impro = 0.0000 E_vdwl = 773.3862
	+E_coul = 14735.0214 E_long = -19511.1671 Press = -299.0852
	+Volume = 11073.2521
	+SHAKE stats (type/ave/delta) on step 1690000
	+ 2 1.09009 1.59032e-06
	+ 4 0.945081 0
	+ 5 1.00009 1.13748e-05
	+ 6 109.47 0.000979151
	+---------------- Step 1690000 ----- CPU = 5572.5998 (sec) ----------------
	+TotEng = -3332.6600 KinEng = 668.2825 Temp = 308.5251
	+PotEng = -4000.9425 E_bond = 0.0630 E_angle = 5.8055
	+E_dihed = 0.4116 E_impro = 0.0000 E_vdwl = 739.3078
	+E_coul = 14763.8278 E_long = -19510.3583 Press = -671.7009
	+Volume = 10996.0940
	+SHAKE stats (type/ave/delta) on step 1695000
	+ 2 1.09008 5.2161e-07
	+ 4 0.945073 0
	+ 5 1.00008 7.46266e-06
	+ 6 109.47 0.000519396
	+---------------- Step 1695000 ----- CPU = 5589.7674 (sec) ----------------
	+TotEng = -3354.8809 KinEng = 632.1948 Temp = 291.8646
	+PotEng = -3987.0758 E_bond = 1.2056 E_angle = 5.2277
	+E_dihed = 0.9380 E_impro = 0.0000 E_vdwl = 727.2634
	+E_coul = 14791.3613 E_long = -19513.0718 Press = -719.4575
	+Volume = 10792.8994
	+SHAKE stats (type/ave/delta) on step 1700000
	+ 2 1.09005 1.23171e-06
	+ 4 0.945039 0
	+ 5 1.00004 4.15801e-06
	+ 6 109.47 0.000405567
	+---------------- Step 1700000 ----- CPU = 5606.4839 (sec) ----------------
	+TotEng = -3334.2237 KinEng = 647.6063 Temp = 298.9796
	+PotEng = -3981.8301 E_bond = 0.9008 E_angle = 6.2423
	+E_dihed = 0.5710 E_impro = 0.0000 E_vdwl = 780.8285
	+E_coul = 14740.0812 E_long = -19510.4539 Press = 377.1120
	+Volume = 10984.4252
	+SHAKE stats (type/ave/delta) on step 1705000
	+ 2 1.09009 1.91783e-06
	+ 4 0.94508 0
	+ 5 1.00009 4.75885e-06
	+ 6 109.47 0.000427262
	+---------------- Step 1705000 ----- CPU = 5623.2182 (sec) ----------------
	+TotEng = -3332.6864 KinEng = 631.3246 Temp = 291.4628
	+PotEng = -3964.0110 E_bond = 0.3776 E_angle = 3.3181
	+E_dihed = 1.1761 E_impro = 0.0000 E_vdwl = 741.3019
	+E_coul = 14800.1523 E_long = -19510.3371 Press = -294.2137
	+Volume = 10966.7739
	+SHAKE stats (type/ave/delta) on step 1710000
	+ 2 1.09 3.73478e-06
	+ 4 0.944996 0
	+ 5 0.999997 9.53855e-06
	+ 6 109.47 0.000756086
	+---------------- Step 1710000 ----- CPU = 5639.9790 (sec) ----------------
	+TotEng = -3317.2747 KinEng = 664.5980 Temp = 306.8241
	+PotEng = -3981.8727 E_bond = 0.1316 E_angle = 4.7901
	+E_dihed = 0.7802 E_impro = 0.0000 E_vdwl = 762.2711
	+E_coul = 14761.7747 E_long = -19511.6204 Press = 325.7106
	+Volume = 10827.0998
	+SHAKE stats (type/ave/delta) on step 1715000
	+ 2 1.08998 2.2701e-06
	+ 4 0.944984 0
	+ 5 0.999985 1.04154e-05
	+ 6 109.47 0.00102543
	+---------------- Step 1715000 ----- CPU = 5656.4254 (sec) ----------------
	+TotEng = -3280.5862 KinEng = 672.3153 Temp = 310.3870
	+PotEng = -3952.9015 E_bond = 0.3842 E_angle = 6.9063
	+E_dihed = 0.3639 E_impro = 0.0000 E_vdwl = 762.0356
	+E_coul = 14788.8428 E_long = -19511.4343 Press = 654.8402
	+Volume = 10893.5795
	+SHAKE stats (type/ave/delta) on step 1720000
	+ 2 1.08986 1.2506e-06
	+ 4 0.944878 0
	+ 5 0.999872 4.23106e-06
	+ 6 109.47 0.000395388
	+---------------- Step 1720000 ----- CPU = 5673.1495 (sec) ----------------
	+TotEng = -3317.0696 KinEng = 665.7248 Temp = 307.3443
	+PotEng = -3982.7944 E_bond = 0.1294 E_angle = 5.8089
	+E_dihed = 0.1016 E_impro = 0.0000 E_vdwl = 777.2145
	+E_coul = 14746.2605 E_long = -19512.3093 Press = 556.3452
	+Volume = 10825.6129
	+SHAKE stats (type/ave/delta) on step 1725000
	+ 2 1.08997 9.8251e-07
	+ 4 0.944977 0
	+ 5 0.999977 5.46769e-06
	+ 6 109.47 0.000585078
	+---------------- Step 1725000 ----- CPU = 5689.6357 (sec) ----------------
	+TotEng = -3322.3481 KinEng = 661.3910 Temp = 305.3435
	+PotEng = -3983.7391 E_bond = 1.0308 E_angle = 3.9123
	+E_dihed = 0.2203 E_impro = 0.0000 E_vdwl = 747.3260
	+E_coul = 14775.0117 E_long = -19511.2402 Press = -139.4299
	+Volume = 10977.8446
	+SHAKE stats (type/ave/delta) on step 1730000
	+ 2 1.09002 7.41951e-07
	+ 4 0.945021 0
	+ 5 1.00002 5.04075e-06
	+ 6 109.47 0.000413302
	+---------------- Step 1730000 ----- CPU = 5706.5767 (sec) ----------------
	+TotEng = -3414.8904 KinEng = 612.5945 Temp = 282.8157
	+PotEng = -4027.4850 E_bond = 0.5863 E_angle = 2.2000
	+E_dihed = 1.3526 E_impro = 0.0000 E_vdwl = 838.7335
	+E_coul = 14641.9144 E_long = -19512.2718 Press = 1223.2118
	+Volume = 10761.7746
	+SHAKE stats (type/ave/delta) on step 1735000
	+ 2 1.08999 1.17416e-06
	+ 4 0.944993 0
	+ 5 0.999995 6.64843e-06
	+ 6 109.47 0.000465263
	+---------------- Step 1735000 ----- CPU = 5723.3446 (sec) ----------------
	+TotEng = -3360.3550 KinEng = 649.6880 Temp = 299.9406
	+PotEng = -4010.0430 E_bond = 1.2029 E_angle = 4.8410
	+E_dihed = 0.5820 E_impro = 0.0000 E_vdwl = 723.1093
	+E_coul = 14770.0471 E_long = -19509.8252 Press = -849.1191
	+Volume = 10999.1445
	+SHAKE stats (type/ave/delta) on step 1740000
	+ 2 1.08998 5.44072e-06
	+ 4 0.944985 0
	+ 5 0.999985 1.03496e-05
	+ 6 109.47 0.00104709
	+---------------- Step 1740000 ----- CPU = 5739.9615 (sec) ----------------
	+TotEng = -3343.2639 KinEng = 671.3584 Temp = 309.9452
	+PotEng = -4014.6223 E_bond = 0.7019 E_angle = 3.9140
	+E_dihed = 0.1826 E_impro = 0.0000 E_vdwl = 819.5227
	+E_coul = 14674.2347 E_long = -19513.1783 Press = 993.3058
	+Volume = 10778.2778
	+SHAKE stats (type/ave/delta) on step 1745000
	+ 2 1.08999 8.96128e-06
	+ 4 0.944989 0
	+ 5 0.99999 9.22237e-06
	+ 6 109.47 0.000819993
	+---------------- Step 1745000 ----- CPU = 5756.7322 (sec) ----------------
	+TotEng = -3317.8753 KinEng = 669.0369 Temp = 308.8734
	+PotEng = -3986.9122 E_bond = 0.0518 E_angle = 3.1900
	+E_dihed = 0.1903 E_impro = 0.0000 E_vdwl = 780.2854
	+E_coul = 14740.3694 E_long = -19510.9990 Press = 210.7819
	+Volume = 11091.0660
	+SHAKE stats (type/ave/delta) on step 1750000
	+ 2 1.08999 6.22038e-07
	+ 4 0.944995 0
	+ 5 0.999996 5.2028e-06
	+ 6 109.47 0.000453639
	+---------------- Step 1750000 ----- CPU = 5773.7753 (sec) ----------------
	+TotEng = -3301.4133 KinEng = 652.3218 Temp = 301.1566
	+PotEng = -3953.7350 E_bond = 0.6671 E_angle = 7.7193
	+E_dihed = 0.5621 E_impro = 0.0000 E_vdwl = 769.2211
	+E_coul = 14779.2963 E_long = -19511.2008 Press = 414.4191
	+Volume = 11014.7104
	+SHAKE stats (type/ave/delta) on step 1755000
	+ 2 1.08998 2.94642e-06
	+ 4 0.944984 0
	+ 5 0.999983 5.52846e-06
	+ 6 109.47 0.00042064
	+---------------- Step 1755000 ----- CPU = 5789.6461 (sec) ----------------
	+TotEng = -3344.8928 KinEng = 651.2675 Temp = 300.6699
	+PotEng = -3996.1603 E_bond = 0.5342 E_angle = 5.3231
	+E_dihed = 0.1947 E_impro = 0.0000 E_vdwl = 775.9907
	+E_coul = 14735.0265 E_long = -19513.2295 Press = -105.1762
	+Volume = 11253.9893
	+SHAKE stats (type/ave/delta) on step 1760000
	+ 2 1.09001 1.02862e-06
	+ 4 0.945011 0
	+ 5 1.00001 5.47433e-06
	+ 6 109.47 0.000455424
	+---------------- Step 1760000 ----- CPU = 5805.3910 (sec) ----------------
	+TotEng = -3349.2897 KinEng = 669.4520 Temp = 309.0651
	+PotEng = -4018.7417 E_bond = 0.4849 E_angle = 7.5577
	+E_dihed = 1.9652 E_impro = 0.0000 E_vdwl = 748.9715
	+E_coul = 14734.1173 E_long = -19511.8383 Press = -379.0152
	+Volume = 10842.9388
	+SHAKE stats (type/ave/delta) on step 1765000
	+ 2 1.09004 4.44806e-06
	+ 4 0.945032 0
	+ 5 1.00003 5.01779e-06
	+ 6 109.47 0.000480955
	+---------------- Step 1765000 ----- CPU = 5820.8919 (sec) ----------------
	+TotEng = -3395.4542 KinEng = 625.1122 Temp = 288.5947
	+PotEng = -4020.5664 E_bond = 0.1801 E_angle = 8.6049
	+E_dihed = 0.2784 E_impro = 0.0000 E_vdwl = 841.3612
	+E_coul = 14641.2611 E_long = -19512.2520 Press = 1490.7729
	+Volume = 10743.3275
	+SHAKE stats (type/ave/delta) on step 1770000
	+ 2 1.08998 1.063e-06
	+ 4 0.944982 0
	+ 5 0.999987 8.20287e-06
	+ 6 109.47 0.000565292
	+---------------- Step 1770000 ----- CPU = 5836.9991 (sec) ----------------
	+TotEng = -3307.8120 KinEng = 669.2143 Temp = 308.9553
	+PotEng = -3977.0263 E_bond = 1.2807 E_angle = 9.1992
	+E_dihed = 1.4167 E_impro = 0.0000 E_vdwl = 772.5038
	+E_coul = 14749.6289 E_long = -19511.0556 Press = -59.1633
	+Volume = 11036.7826
	+SHAKE stats (type/ave/delta) on step 1775000
	+ 2 1.09001 2.26224e-06
	+ 4 0.945011 0
	+ 5 1.00001 7.48713e-06
	+ 6 109.47 0.000779651
	+---------------- Step 1775000 ----- CPU = 5852.5345 (sec) ----------------
	+TotEng = -3397.7655 KinEng = 632.4243 Temp = 291.9705
	+PotEng = -4030.1898 E_bond = 0.4265 E_angle = 5.5396
	+E_dihed = 2.2268 E_impro = 0.0000 E_vdwl = 756.6747
	+E_coul = 14715.4314 E_long = -19510.4887 Press = -837.2111
	+Volume = 11064.7176
	+SHAKE stats (type/ave/delta) on step 1780000
	+ 2 1.09001 4.22633e-06
	+ 4 0.945011 0
	+ 5 1.00001 1.09799e-05
	+ 6 109.47 0.000905272
	+---------------- Step 1780000 ----- CPU = 5869.4086 (sec) ----------------
	+TotEng = -3406.4754 KinEng = 628.0582 Temp = 289.9548
	+PotEng = -4034.5336 E_bond = 1.5207 E_angle = 3.0580
	+E_dihed = 0.0947 E_impro = 0.0000 E_vdwl = 842.6943
	+E_coul = 14629.2936 E_long = -19511.1948 Press = 1596.9091
	+Volume = 10808.5712
	+SHAKE stats (type/ave/delta) on step 1785000
	+ 2 1.09004 3.04458e-06
	+ 4 0.945038 0
	+ 5 1.00004 1.3759e-05
	+ 6 109.47 0.000929018
	+---------------- Step 1785000 ----- CPU = 5886.8346 (sec) ----------------
	+TotEng = -3346.8396 KinEng = 646.1657 Temp = 298.3145
	+PotEng = -3993.0054 E_bond = 0.0386 E_angle = 6.5786
	+E_dihed = 0.3009 E_impro = 0.0000 E_vdwl = 830.4230
	+E_coul = 14680.3380 E_long = -19510.6845 Press = 1167.1917
	+Volume = 11030.6861
	+SHAKE stats (type/ave/delta) on step 1790000
	+ 2 1.09002 3.41589e-06
	+ 4 0.945015 0
	+ 5 1.00002 8.07166e-06
	+ 6 109.47 0.000639397
	+---------------- Step 1790000 ----- CPU = 5903.5869 (sec) ----------------
	+TotEng = -3371.8038 KinEng = 647.2833 Temp = 298.8305
	+PotEng = -4019.0872 E_bond = 0.3582 E_angle = 3.6170
	+E_dihed = 0.1317 E_impro = 0.0000 E_vdwl = 677.1455
	+E_coul = 14812.1140 E_long = -19512.4535 Press = -2026.0376
	+Volume = 10890.1360
	+SHAKE stats (type/ave/delta) on step 1795000
	+ 2 1.08997 4.3909e-07
	+ 4 0.944973 0
	+ 5 0.999972 5.26141e-06
	+ 6 109.47 0.000407298
	+---------------- Step 1795000 ----- CPU = 5920.4680 (sec) ----------------
	+TotEng = -3381.1775 KinEng = 621.7724 Temp = 287.0529
	+PotEng = -4002.9499 E_bond = 2.5617 E_angle = 6.4459
	+E_dihed = 0.3083 E_impro = 0.0000 E_vdwl = 802.1063
	+E_coul = 14698.3677 E_long = -19512.7399 Press = 1015.1343
	+Volume = 10657.4568
	+SHAKE stats (type/ave/delta) on step 1800000
	+ 2 1.08999 1.10978e-06
	+ 4 0.944994 0
	+ 5 0.999994 8.07335e-06
	+ 6 109.47 0.000813219
	+---------------- Step 1800000 ----- CPU = 5937.1838 (sec) ----------------
	+TotEng = -3395.4735 KinEng = 660.1220 Temp = 304.7577
	+PotEng = -4055.5955 E_bond = 0.3833 E_angle = 3.6526
	+E_dihed = 0.3948 E_impro = 0.0000 E_vdwl = 791.7851
	+E_coul = 14660.0452 E_long = -19511.8565 Press = 146.7861
	+Volume = 10881.6869
	+SHAKE stats (type/ave/delta) on step 1805000
	+ 2 1.09001 4.13987e-07
	+ 4 0.945006 0
	+ 5 1.00001 4.37943e-06
	+ 6 109.47 0.0004036
	+---------------- Step 1805000 ----- CPU = 5953.6377 (sec) ----------------
	+TotEng = -3340.0140 KinEng = 652.9657 Temp = 301.4538
	+PotEng = -3992.9796 E_bond = 0.2026 E_angle = 3.0234
	+E_dihed = 0.5174 E_impro = 0.0000 E_vdwl = 825.8794
	+E_coul = 14689.5141 E_long = -19512.1166 Press = 1022.4454
	+Volume = 11066.6003
	+SHAKE stats (type/ave/delta) on step 1810000
	+ 2 1.08999 9.11034e-07
	+ 4 0.94499 0
	+ 5 0.99999 4.10517e-06
	+ 6 109.47 0.000430999
	+---------------- Step 1810000 ----- CPU = 5970.5710 (sec) ----------------
	+TotEng = -3323.5275 KinEng = 658.6071 Temp = 304.0583
	+PotEng = -3982.1347 E_bond = 0.6092 E_angle = 2.5665
	+E_dihed = 1.4227 E_impro = 0.0000 E_vdwl = 724.6514
	+E_coul = 14800.7086 E_long = -19512.0931 Press = -949.8543
	+Volume = 11157.4241
	+SHAKE stats (type/ave/delta) on step 1815000
	+ 2 1.08991 9.7506e-07
	+ 4 0.944919 0
	+ 5 0.999915 4.12247e-06
	+ 6 109.47 0.000369308
	+---------------- Step 1815000 ----- CPU = 5987.2883 (sec) ----------------
	+TotEng = -3334.2385 KinEng = 663.6389 Temp = 306.3813
	+PotEng = -3997.8774 E_bond = 0.1043 E_angle = 3.9315
	+E_dihed = 0.9728 E_impro = 0.0000 E_vdwl = 802.1289
	+E_coul = 14707.5280 E_long = -19512.5429 Press = 811.0911
	+Volume = 10847.6467
	+SHAKE stats (type/ave/delta) on step 1820000
	+ 2 1.08986 1.27823e-06
	+ 4 0.94488 0
	+ 5 0.999874 5.96343e-06
	+ 6 109.47 0.000482001
	+---------------- Step 1820000 ----- CPU = 6004.2558 (sec) ----------------
	+TotEng = -3287.0352 KinEng = 683.8351 Temp = 315.7053
	+PotEng = -3970.8703 E_bond = 0.0209 E_angle = 4.0541
	+E_dihed = 0.7891 E_impro = 0.0000 E_vdwl = 756.6203
	+E_coul = 14775.3061 E_long = -19507.6608 Press = 0.1638
	+Volume = 10917.6258
	+SHAKE stats (type/ave/delta) on step 1825000
	+ 2 1.09003 1.01367e-06
	+ 4 0.945027 0
	+ 5 1.00003 7.29969e-06
	+ 6 109.47 0.000509151
	+---------------- Step 1825000 ----- CPU = 6021.0924 (sec) ----------------
	+TotEng = -3336.6244 KinEng = 661.7187 Temp = 305.4948
	+PotEng = -3998.3430 E_bond = 1.0313 E_angle = 3.5405
	+E_dihed = 0.1214 E_impro = 0.0000 E_vdwl = 784.8466
	+E_coul = 14723.1674 E_long = -19511.0503 Press = 604.1980
	+Volume = 10812.1843
	+SHAKE stats (type/ave/delta) on step 1830000
	+ 2 1.08999 1.05375e-06
	+ 4 0.944989 0
	+ 5 0.99999 6.47387e-06
	+ 6 109.47 0.000508737
	+---------------- Step 1830000 ----- CPU = 6037.5767 (sec) ----------------
	+TotEng = -3388.4947 KinEng = 603.9320 Temp = 278.8165
	+PotEng = -3992.4267 E_bond = 0.4935 E_angle = 2.8864
	+E_dihed = 0.8171 E_impro = 0.0000 E_vdwl = 779.1878
	+E_coul = 14734.6825 E_long = -19510.4941 Press = -270.9553
	+Volume = 11233.2540
	+SHAKE stats (type/ave/delta) on step 1835000
	+ 2 1.09005 4.14968e-06
	+ 4 0.945048 0
	+ 5 1.00005 1.27391e-05
	+ 6 109.47 0.000759367
	+---------------- Step 1835000 ----- CPU = 6053.8766 (sec) ----------------
	+TotEng = -3402.1123 KinEng = 645.3450 Temp = 297.9356
	+PotEng = -4047.4572 E_bond = 0.1374 E_angle = 6.1717
	+E_dihed = 0.2858 E_impro = 0.0000 E_vdwl = 762.4949
	+E_coul = 14696.7745 E_long = -19513.3215 Press = -408.1644
	+Volume = 10921.4874
	+SHAKE stats (type/ave/delta) on step 1840000
	+ 2 1.08991 4.23329e-06
	+ 4 0.944923 0
	+ 5 0.999916 1.73263e-05
	+ 6 109.47 0.00136795
	+---------------- Step 1840000 ----- CPU = 6069.9356 (sec) ----------------
	+TotEng = -3349.9983 KinEng = 631.7414 Temp = 291.6552
	+PotEng = -3981.7397 E_bond = 0.7362 E_angle = 2.3886
	+E_dihed = 1.1886 E_impro = 0.0000 E_vdwl = 741.9361
	+E_coul = 14782.0382 E_long = -19510.0275 Press = -872.0242
	+Volume = 11124.9156
	+SHAKE stats (type/ave/delta) on step 1845000
	+ 2 1.08996 2.48701e-06
	+ 4 0.944962 0
	+ 5 0.999961 1.01657e-05
	+ 6 109.47 0.000910341
	+---------------- Step 1845000 ----- CPU = 6086.2888 (sec) ----------------
	+TotEng = -3315.4353 KinEng = 674.5803 Temp = 311.4326
	+PotEng = -3990.0156 E_bond = 0.4535 E_angle = 3.8574
	+E_dihed = 0.6437 E_impro = 0.0000 E_vdwl = 765.3198
	+E_coul = 14753.4322 E_long = -19513.7223 Press = -85.1221
	+Volume = 10954.1768
	+SHAKE stats (type/ave/delta) on step 1850000
	+ 2 1.08996 2.42457e-06
	+ 4 0.944967 0
	+ 5 0.999965 8.34447e-06
	+ 6 109.47 0.000690861
	+---------------- Step 1850000 ----- CPU = 6102.7913 (sec) ----------------
	+TotEng = -3360.8553 KinEng = 664.5701 Temp = 306.8113
	+PotEng = -4025.4255 E_bond = 0.2054 E_angle = 4.7548
	+E_dihed = 0.2668 E_impro = 0.0000 E_vdwl = 781.0175
	+E_coul = 14697.5638 E_long = -19509.2337 Press = 143.2742
	+Volume = 10846.6688
	+SHAKE stats (type/ave/delta) on step 1855000
	+ 2 1.08998 2.08669e-06
	+ 4 0.944981 0
	+ 5 0.99998 8.32655e-06
	+ 6 109.47 0.000623304
	+---------------- Step 1855000 ----- CPU = 6119.6503 (sec) ----------------
	+TotEng = -3389.6775 KinEng = 638.3948 Temp = 294.7269
	+PotEng = -4028.0723 E_bond = 0.9073 E_angle = 4.4354
	+E_dihed = 1.0048 E_impro = 0.0000 E_vdwl = 773.6489
	+E_coul = 14702.7564 E_long = -19510.8253 Press = -401.3632
	+Volume = 11036.7306
	+SHAKE stats (type/ave/delta) on step 1860000
	+ 2 1.09004 1.58933e-06
	+ 4 0.945037 0
	+ 5 1.00004 6.02242e-06
	+ 6 109.47 0.000661737
	+---------------- Step 1860000 ----- CPU = 6136.4990 (sec) ----------------
	+TotEng = -3326.7596 KinEng = 684.0751 Temp = 315.8161
	+PotEng = -4010.8347 E_bond = 1.5424 E_angle = 1.9571
	+E_dihed = 1.4206 E_impro = 0.0000 E_vdwl = 716.9011
	+E_coul = 14779.3941 E_long = -19512.0500 Press = -880.8201
	+Volume = 10904.3854
	+SHAKE stats (type/ave/delta) on step 1865000
	+ 2 1.08999 1.42924e-06
	+ 4 0.944994 0
	+ 5 0.999995 4.75534e-06
	+ 6 109.47 0.000445128
	+---------------- Step 1865000 ----- CPU = 6153.2434 (sec) ----------------
	+TotEng = -3330.2333 KinEng = 646.4032 Temp = 298.4241
	+PotEng = -3976.6365 E_bond = 1.0941 E_angle = 4.0137
	+E_dihed = 0.9160 E_impro = 0.0000 E_vdwl = 806.0393
	+E_coul = 14723.6556 E_long = -19512.3552 Press = 1187.2926
	+Volume = 10732.5845
	+SHAKE stats (type/ave/delta) on step 1870000
	+ 2 1.09007 1.77836e-06
	+ 4 0.945065 0
	+ 5 1.00007 7.33082e-06
	+ 6 109.47 0.000602247
	+---------------- Step 1870000 ----- CPU = 6169.6787 (sec) ----------------
	+TotEng = -3333.6995 KinEng = 638.0045 Temp = 294.5467
	+PotEng = -3971.7039 E_bond = 0.4605 E_angle = 2.3505
	+E_dihed = 0.3200 E_impro = 0.0000 E_vdwl = 810.5625
	+E_coul = 14722.5830 E_long = -19507.9805 Press = 1108.5871
	+Volume = 10947.1695
	+SHAKE stats (type/ave/delta) on step 1875000
	+ 2 1.08992 5.12634e-07
	+ 4 0.944933 0
	+ 5 0.99993 4.14764e-06
	+ 6 109.47 0.000363176
	+---------------- Step 1875000 ----- CPU = 6186.1790 (sec) ----------------
	+TotEng = -3413.0209 KinEng = 623.0621 Temp = 287.6483
	+PotEng = -4036.0830 E_bond = 0.4842 E_angle = 2.7504
	+E_dihed = 0.5622 E_impro = 0.0000 E_vdwl = 800.9328
	+E_coul = 14670.2781 E_long = -19511.0908 Press = 251.5897
	+Volume = 11076.2156
	+SHAKE stats (type/ave/delta) on step 1880000
	+ 2 1.08986 4.19538e-07
	+ 4 0.944876 0
	+ 5 0.99987 4.75864e-06
	+ 6 109.47 0.000545248
	+---------------- Step 1880000 ----- CPU = 6201.8256 (sec) ----------------
	+TotEng = -3342.6503 KinEng = 657.0358 Temp = 303.3329
	+PotEng = -3999.6862 E_bond = 0.2127 E_angle = 2.4129
	+E_dihed = 0.2307 E_impro = 0.0000 E_vdwl = 758.3671
	+E_coul = 14751.6229 E_long = -19512.5324 Press = -203.4720
	+Volume = 11029.0598
	+SHAKE stats (type/ave/delta) on step 1885000
	+ 2 1.09011 3.55543e-08
	+ 4 0.945092 0
	+ 5 1.0001 3.42239e-06
	+ 6 109.47 0.000346806
	+---------------- Step 1885000 ----- CPU = 6217.9910 (sec) ----------------
	+TotEng = -3345.8401 KinEng = 653.7697 Temp = 301.8250
	+PotEng = -3999.6098 E_bond = 0.9297 E_angle = 4.2092
	+E_dihed = 0.2509 E_impro = 0.0000 E_vdwl = 750.4711
	+E_coul = 14756.7356 E_long = -19512.2064 Press = -157.6544
	+Volume = 10894.8150
	+SHAKE stats (type/ave/delta) on step 1890000
	+ 2 1.09 2.95717e-07
	+ 4 0.945002 0
	+ 5 1 4.66319e-06
	+ 6 109.47 0.000412476
	+---------------- Step 1890000 ----- CPU = 6233.4165 (sec) ----------------
	+TotEng = -3268.0542 KinEng = 681.0696 Temp = 314.4285
	+PotEng = -3949.1238 E_bond = 0.8175 E_angle = 2.9030
	+E_dihed = 1.2326 E_impro = 0.0000 E_vdwl = 726.3924
	+E_coul = 14831.3204 E_long = -19511.7897 Press = -663.9049
	+Volume = 11061.6548
	+SHAKE stats (type/ave/delta) on step 1895000
	+ 2 1.08995 8.0852e-07
	+ 4 0.94496 0
	+ 5 0.999958 6.48099e-06
	+ 6 109.47 0.000541785
	+---------------- Step 1895000 ----- CPU = 6248.8725 (sec) ----------------
	+TotEng = -3367.4580 KinEng = 663.3756 Temp = 306.2598
	+PotEng = -4030.8336 E_bond = 0.0406 E_angle = 2.0757
	+E_dihed = 0.1996 E_impro = 0.0000 E_vdwl = 714.3061
	+E_coul = 14764.0315 E_long = -19511.4871 Press = -1083.3810
	+Volume = 10834.7001
	+SHAKE stats (type/ave/delta) on step 1900000
	+ 2 1.09008 2.05204e-06
	+ 4 0.945065 0
	+ 5 1.00007 7.57725e-06
	+ 6 109.47 0.000946941
	+---------------- Step 1900000 ----- CPU = 6264.0268 (sec) ----------------
	+TotEng = -3390.3579 KinEng = 612.4367 Temp = 282.7429
	+PotEng = -4002.7946 E_bond = 2.1644 E_angle = 1.9514
	+E_dihed = 0.8372 E_impro = 0.0000 E_vdwl = 775.9001
	+E_coul = 14729.5018 E_long = -19513.1494 Press = -63.5644
	+Volume = 10945.8378
	+SHAKE stats (type/ave/delta) on step 1905000
	+ 2 1.09004 9.4131e-07
	+ 4 0.94503 0
	+ 5 1.00003 4.21267e-06
	+ 6 109.47 0.00045403
	+---------------- Step 1905000 ----- CPU = 6280.3524 (sec) ----------------
	+TotEng = -3369.6338 KinEng = 646.6652 Temp = 298.5451
	+PotEng = -4016.2990 E_bond = 0.3056 E_angle = 1.0813
	+E_dihed = 0.6573 E_impro = 0.0000 E_vdwl = 772.8842
	+E_coul = 14721.7761 E_long = -19513.0035 Press = 151.7364
	+Volume = 10835.2641
	+SHAKE stats (type/ave/delta) on step 1910000
	+ 2 1.09005 1.00007e-06
	+ 4 0.945041 0
	+ 5 1.00004 4.58951e-06
	+ 6 109.47 0.00053268
	+---------------- Step 1910000 ----- CPU = 6296.6717 (sec) ----------------
	+TotEng = -3390.2411 KinEng = 649.8936 Temp = 300.0355
	+PotEng = -4040.1347 E_bond = 0.9579 E_angle = 3.7232
	+E_dihed = 0.3167 E_impro = 0.0000 E_vdwl = 728.8780
	+E_coul = 14737.0575 E_long = -19511.0679 Press = -1359.1274
	+Volume = 11103.6002
	+SHAKE stats (type/ave/delta) on step 1915000
	+ 2 1.08986 8.94922e-07
	+ 4 0.944878 0
	+ 5 0.999873 4.67114e-06
	+ 6 109.47 0.000420519
	+---------------- Step 1915000 ----- CPU = 6313.1060 (sec) ----------------
	+TotEng = -3318.3936 KinEng = 641.4667 Temp = 296.1451
	+PotEng = -3959.8604 E_bond = 0.3880 E_angle = 1.9104
	+E_dihed = 1.0954 E_impro = 0.0000 E_vdwl = 793.4530
	+E_coul = 14754.3119 E_long = -19511.0191 Press = 957.1988
	+Volume = 10855.7052
	+SHAKE stats (type/ave/delta) on step 1920000
	+ 2 1.09002 2.36816e-06
	+ 4 0.945017 0
	+ 5 1.00002 9.87474e-06
	+ 6 109.47 0.000830717
	+---------------- Step 1920000 ----- CPU = 6329.7178 (sec) ----------------
	+TotEng = -3340.3835 KinEng = 639.6087 Temp = 295.2874
	+PotEng = -3979.9923 E_bond = 0.5550 E_angle = 4.1923
	+E_dihed = 0.1355 E_impro = 0.0000 E_vdwl = 825.4439
	+E_coul = 14703.7240 E_long = -19514.0429 Press = 1306.9406
	+Volume = 11083.0536
	+SHAKE stats (type/ave/delta) on step 1925000
	+ 2 1.08996 2.84609e-06
	+ 4 0.944967 0
	+ 5 0.999966 1.5484e-05
	+ 6 109.47 0.00168325
	+---------------- Step 1925000 ----- CPU = 6346.6501 (sec) ----------------
	+TotEng = -3408.3755 KinEng = 605.9272 Temp = 279.7377
	+PotEng = -4014.3027 E_bond = 0.2723 E_angle = 1.5951
	+E_dihed = 0.1231 E_impro = 0.0000 E_vdwl = 780.1005
	+E_coul = 14716.4330 E_long = -19512.8268 Press = -191.3898
	+Volume = 11027.1794
	+SHAKE stats (type/ave/delta) on step 1930000
	+ 2 1.09 1.93513e-07
	+ 4 0.944996 0
	+ 5 0.999997 4.737e-06
	+ 6 109.47 0.000332225
	+---------------- Step 1930000 ----- CPU = 6363.3032 (sec) ----------------
	+TotEng = -3419.7283 KinEng = 638.6684 Temp = 294.8532
	+PotEng = -4058.3967 E_bond = 0.0563 E_angle = 4.1818
	+E_dihed = 0.3166 E_impro = 0.0000 E_vdwl = 762.9103
	+E_coul = 14688.2645 E_long = -19514.1261 Press = -764.3229
	+Volume = 10983.5402
	+SHAKE stats (type/ave/delta) on step 1935000
	+ 2 1.08996 5.27161e-07
	+ 4 0.944962 0
	+ 5 0.999961 5.62967e-06
	+ 6 109.47 0.000447952
	+---------------- Step 1935000 ----- CPU = 6380.1047 (sec) ----------------
	+TotEng = -3337.8367 KinEng = 649.3621 Temp = 299.7902
	+PotEng = -3987.1988 E_bond = 0.2550 E_angle = 4.3441
	+E_dihed = 0.7617 E_impro = 0.0000 E_vdwl = 770.5168
	+E_coul = 14749.4709 E_long = -19512.5473 Press = -211.7633
	+Volume = 11188.0503
	+SHAKE stats (type/ave/delta) on step 1940000
	+ 2 1.08997 2.01781e-07
	+ 4 0.944977 0
	+ 5 0.999977 5.27798e-06
	+ 6 109.47 0.00058318
	+---------------- Step 1940000 ----- CPU = 6396.7932 (sec) ----------------
	+TotEng = -3378.7966 KinEng = 636.2137 Temp = 293.7199
	+PotEng = -4015.0102 E_bond = 0.1592 E_angle = 4.9828
	+E_dihed = 0.4262 E_impro = 0.0000 E_vdwl = 788.4836
	+E_coul = 14702.8648 E_long = -19511.9268 Press = -19.0946
	+Volume = 11077.8809
	+SHAKE stats (type/ave/delta) on step 1945000
	+ 2 1.09002 1.4701e-06
	+ 4 0.945013 0
	+ 5 1.00001 8.886e-06
	+ 6 109.47 0.00111802
	+---------------- Step 1945000 ----- CPU = 6413.7938 (sec) ----------------
	+TotEng = -3420.2031 KinEng = 654.1661 Temp = 302.0080
	+PotEng = -4074.3692 E_bond = 0.4580 E_angle = 2.9935
	+E_dihed = 0.9754 E_impro = 0.0000 E_vdwl = 762.7256
	+E_coul = 14669.1270 E_long = -19510.6487 Press = -469.8140
	+Volume = 10814.9971
	+SHAKE stats (type/ave/delta) on step 1950000
	+ 2 1.09014 7.30325e-07
	+ 4 0.945123 0
	+ 5 1.00013 6.33701e-06
	+ 6 109.47 0.000612406
	+---------------- Step 1950000 ----- CPU = 6430.9659 (sec) ----------------
	+TotEng = -3376.7629 KinEng = 609.0875 Temp = 281.1966
	+PotEng = -3985.8504 E_bond = 0.1761 E_angle = 3.7016
	+E_dihed = 1.3416 E_impro = 0.0000 E_vdwl = 770.6387
	+E_coul = 14749.8028 E_long = -19511.5112 Press = 278.8013
	+Volume = 10968.6569
	+SHAKE stats (type/ave/delta) on step 1955000
	+ 2 1.08998 1.48468e-07
	+ 4 0.94498 0
	+ 5 0.99998 3.73217e-06
	+ 6 109.47 0.000480051
	+---------------- Step 1955000 ----- CPU = 6448.3114 (sec) ----------------
	+TotEng = -3321.0039 KinEng = 633.0808 Temp = 292.2736
	+PotEng = -3954.0847 E_bond = 3.6844 E_angle = 3.4744
	+E_dihed = 1.1021 E_impro = 0.0000 E_vdwl = 777.4326
	+E_coul = 14772.2736 E_long = -19512.0517 Press = 693.4869
	+Volume = 10789.0521
	+SHAKE stats (type/ave/delta) on step 1960000
	+ 2 1.0901 4.99726e-07
	+ 4 0.945085 0
	+ 5 1.00009 5.57919e-06
	+ 6 109.47 0.000495648
	+---------------- Step 1960000 ----- CPU = 6465.8916 (sec) ----------------
	+TotEng = -3318.7492 KinEng = 662.6386 Temp = 305.9195
	+PotEng = -3981.3878 E_bond = 1.2305 E_angle = 3.5560
	+E_dihed = 0.2364 E_impro = 0.0000 E_vdwl = 724.0190
	+E_coul = 14802.3309 E_long = -19512.7606 Press = -404.7056
	+Volume = 10701.8092
	+SHAKE stats (type/ave/delta) on step 1965000
	+ 2 1.08997 3.07324e-06
	+ 4 0.944976 0
	+ 5 0.999978 1.3546e-05
	+ 6 109.47 0.00129362
	+---------------- Step 1965000 ----- CPU = 6483.1345 (sec) ----------------
	+TotEng = -3413.0454 KinEng = 616.8794 Temp = 284.7939
	+PotEng = -4029.9248 E_bond = 0.2306 E_angle = 3.9826
	+E_dihed = 0.2964 E_impro = 0.0000 E_vdwl = 747.9056
	+E_coul = 14730.9453 E_long = -19513.2853 Press = -408.2787
	+Volume = 10741.5262
	+SHAKE stats (type/ave/delta) on step 1970000
	+ 2 1.08989 2.30901e-07
	+ 4 0.944902 0
	+ 5 0.999897 3.26377e-06
	+ 6 109.47 0.00036734
	+---------------- Step 1970000 ----- CPU = 6499.5811 (sec) ----------------
	+TotEng = -3368.4365 KinEng = 638.4154 Temp = 294.7364
	+PotEng = -4006.8519 E_bond = 0.0384 E_angle = 1.6043
	+E_dihed = 0.8572 E_impro = 0.0000 E_vdwl = 798.4551
	+E_coul = 14704.3980 E_long = -19512.2049 Press = 555.7354
	+Volume = 10869.4128
	+SHAKE stats (type/ave/delta) on step 1975000
	+ 2 1.0899 1.46704e-07
	+ 4 0.944911 0
	+ 5 0.999906 4.98048e-06
	+ 6 109.47 0.000416649
	+---------------- Step 1975000 ----- CPU = 6516.0451 (sec) ----------------
	+TotEng = -3304.9518 KinEng = 656.5985 Temp = 303.1310
	+PotEng = -3961.5503 E_bond = 0.0219 E_angle = 4.6168
	+E_dihed = 0.9068 E_impro = 0.0000 E_vdwl = 769.1442
	+E_coul = 14776.4159 E_long = -19512.6558 Press = 588.3129
	+Volume = 10732.9053
	+SHAKE stats (type/ave/delta) on step 1980000
	+ 2 1.0899 1.6323e-06
	+ 4 0.944913 0
	+ 5 0.999909 1.17229e-05
	+ 6 109.47 0.000787998
	+---------------- Step 1980000 ----- CPU = 6532.6919 (sec) ----------------
	+TotEng = -3368.3145 KinEng = 604.7414 Temp = 279.1902
	+PotEng = -3973.0559 E_bond = 2.6222 E_angle = 2.8302
	+E_dihed = 1.4423 E_impro = 0.0000 E_vdwl = 703.2093
	+E_coul = 14828.5242 E_long = -19511.6841 Press = -1196.1222
	+Volume = 11064.7050
	+SHAKE stats (type/ave/delta) on step 1985000
	+ 2 1.08988 1.93539e-06
	+ 4 0.944893 0
	+ 5 0.999887 6.01261e-06
	+ 6 109.47 0.000631023
	+---------------- Step 1985000 ----- CPU = 6549.2017 (sec) ----------------
	+TotEng = -3310.9103 KinEng = 678.9499 Temp = 313.4499
	+PotEng = -3989.8603 E_bond = 0.7019 E_angle = 2.8634
	+E_dihed = 0.5568 E_impro = 0.0000 E_vdwl = 781.9117
	+E_coul = 14736.3696 E_long = -19512.2637 Press = 31.9553
	+Volume = 11046.6706
	+SHAKE stats (type/ave/delta) on step 1990000
	+ 2 1.09002 1.09982e-07
	+ 4 0.945018 0
	+ 5 1.00002 4.45731e-06
	+ 6 109.47 0.000349509
	+---------------- Step 1990000 ----- CPU = 6565.9362 (sec) ----------------
	+TotEng = -3356.8097 KinEng = 638.5644 Temp = 294.8052
	+PotEng = -3995.3741 E_bond = 0.0890 E_angle = 1.6410
	+E_dihed = 0.1482 E_impro = 0.0000 E_vdwl = 733.2787
	+E_coul = 14780.9666 E_long = -19511.4976 Press = -737.9108
	+Volume = 10945.8784
	+SHAKE stats (type/ave/delta) on step 1995000
	+ 2 1.08979 2.83458e-07
	+ 4 0.944817 0
	+ 5 0.999807 4.15407e-06
	+ 6 109.47 0.000372194
	+---------------- Step 1995000 ----- CPU = 6582.7736 (sec) ----------------
	+TotEng = -3375.8344 KinEng = 624.3968 Temp = 288.2645
	+PotEng = -4000.2312 E_bond = 0.1706 E_angle = 2.2810
	+E_dihed = 1.0771 E_impro = 0.0000 E_vdwl = 801.2163
	+E_coul = 14707.1073 E_long = -19512.0836 Press = 528.0814
	+Volume = 10936.5990
	+SHAKE stats (type/ave/delta) on step 2000000
	+ 2 1.0899 1.61811e-06
	+ 4 0.944917 0
	+ 5 0.999913 8.89618e-06
	+ 6 109.47 0.000664296
	+---------------- Step 2000000 ----- CPU = 6599.2434 (sec) ----------------
	+TotEng = -3303.5021 KinEng = 668.3174 Temp = 308.5412
	+PotEng = -3971.8194 E_bond = 0.5456 E_angle = 4.1823
	+E_dihed = 1.4825 E_impro = 0.0000 E_vdwl = 754.2972
	+E_coul = 14778.8344 E_long = -19511.1616 Press = -820.8377
	+Volume = 11375.2720
	+SHAKE stats (type/ave/delta) on step 2005000
	+ 2 1.08992 9.13089e-07
	+ 4 0.944932 0
	+ 5 0.999929 1.08304e-05
	+ 6 109.47 0.000740484
	+---------------- Step 2005000 ----- CPU = 6614.7189 (sec) ----------------
	+TotEng = -3326.6445 KinEng = 656.8381 Temp = 303.2416
	+PotEng = -3983.4826 E_bond = 0.1414 E_angle = 7.0850
	+E_dihed = 1.5248 E_impro = 0.0000 E_vdwl = 763.1925
	+E_coul = 14754.7345 E_long = -19510.1608 Press = -74.5278
	+Volume = 11065.9162
	+SHAKE stats (type/ave/delta) on step 2010000
	+ 2 1.08993 5.86183e-08
	+ 4 0.944939 0
	+ 5 0.999937 4.48647e-06
	+ 6 109.47 0.000360749
	+---------------- Step 2010000 ----- CPU = 6630.4206 (sec) ----------------
	+TotEng = -3317.2882 KinEng = 689.1978 Temp = 318.1811
	+PotEng = -4006.4860 E_bond = 0.7918 E_angle = 4.0042
	+E_dihed = 0.9402 E_impro = 0.0000 E_vdwl = 781.8497
	+E_coul = 14718.2492 E_long = -19512.3211 Press = 3.9850
	+Volume = 11125.7271
	+SHAKE stats (type/ave/delta) on step 2015000
	+ 2 1.08992 7.27297e-07
	+ 4 0.94493 0
	+ 5 0.999927 5.95361e-06
	+ 6 109.47 0.000533561
	+---------------- Step 2015000 ----- CPU = 6645.8649 (sec) ----------------
	+TotEng = -3353.7431 KinEng = 668.7161 Temp = 308.7253
	+PotEng = -4022.4592 E_bond = 0.8560 E_angle = 2.0724
	+E_dihed = 1.0321 E_impro = 0.0000 E_vdwl = 804.8374
	+E_coul = 14682.0229 E_long = -19513.2799 Press = 571.1476
	+Volume = 11038.2912
	+SHAKE stats (type/ave/delta) on step 2020000
	+ 2 1.09004 6.41371e-06
	+ 4 0.945034 0
	+ 5 1.00004 1.65963e-05
	+ 6 109.47 0.00164011
	+---------------- Step 2020000 ----- CPU = 6661.2298 (sec) ----------------
	+TotEng = -3358.4293 KinEng = 672.3815 Temp = 310.4175
	+PotEng = -4030.8108 E_bond = 1.0203 E_angle = 3.9201
	+E_dihed = 1.3722 E_impro = 0.0000 E_vdwl = 708.6454
	+E_coul = 14765.2414 E_long = -19511.0102 Press = -1352.4597
	+Volume = 10894.4237
	+SHAKE stats (type/ave/delta) on step 2025000
	+ 2 1.09004 9.50027e-07
	+ 4 0.945033 0
	+ 5 1.00004 6.78281e-06
	+ 6 109.47 0.000618777
	+---------------- Step 2025000 ----- CPU = 6676.4840 (sec) ----------------
	+TotEng = -3312.4007 KinEng = 669.8683 Temp = 309.2572
	+PotEng = -3982.2690 E_bond = 0.3038 E_angle = 3.8928
	+E_dihed = 0.1310 E_impro = 0.0000 E_vdwl = 786.7376
	+E_coul = 14737.3028 E_long = -19510.6370 Press = 620.8818
	+Volume = 10797.5887
	+SHAKE stats (type/ave/delta) on step 2030000
	+ 2 1.09004 1.8774e-06
	+ 4 0.945038 0
	+ 5 1.00004 6.76473e-06
	+ 6 109.47 0.000696526
	+---------------- Step 2030000 ----- CPU = 6692.8729 (sec) ----------------
	+TotEng = -3255.7256 KinEng = 635.9091 Temp = 293.5793
	+PotEng = -3891.6347 E_bond = 1.5297 E_angle = 5.1364
	+E_dihed = 0.1895 E_impro = 0.0000 E_vdwl = 680.8214
	+E_coul = 14931.3981 E_long = -19510.7098 Press = -775.2504
	+Volume = 10861.2314
	+SHAKE stats (type/ave/delta) on step 2035000
	+ 2 1.09 1.65261e-06
	+ 4 0.944999 0
	+ 5 1 8.86545e-06
	+ 6 109.47 0.000652926
	+---------------- Step 2035000 ----- CPU = 6709.3956 (sec) ----------------
	+TotEng = -3311.3788 KinEng = 669.0827 Temp = 308.8946
	+PotEng = -3980.4615 E_bond = 0.4687 E_angle = 5.7520
	+E_dihed = 0.3396 E_impro = 0.0000 E_vdwl = 795.6444
	+E_coul = 14727.6557 E_long = -19510.3219 Press = 500.6096
	+Volume = 11161.8085
	+SHAKE stats (type/ave/delta) on step 2040000
	+ 2 1.08989 2.26101e-06
	+ 4 0.944903 0
	+ 5 0.999898 6.68504e-06
	+ 6 109.47 0.000521516
	+---------------- Step 2040000 ----- CPU = 6725.9079 (sec) ----------------
	+TotEng = -3315.8916 KinEng = 630.2413 Temp = 290.9627
	+PotEng = -3946.1328 E_bond = 1.0757 E_angle = 5.1655
	+E_dihed = 0.5871 E_impro = 0.0000 E_vdwl = 729.4047
	+E_coul = 14828.2100 E_long = -19510.5758 Press = -723.2509
	+Volume = 11204.1665
	+SHAKE stats (type/ave/delta) on step 2045000
	+ 2 1.09007 9.38291e-07
	+ 4 0.945065 0
	+ 5 1.00007 8.60052e-06
	+ 6 109.47 0.000774308
	+---------------- Step 2045000 ----- CPU = 6742.3711 (sec) ----------------
	+TotEng = -3360.3237 KinEng = 627.8304 Temp = 289.8497
	+PotEng = -3988.1542 E_bond = 0.0749 E_angle = 4.9626
	+E_dihed = 0.1600 E_impro = 0.0000 E_vdwl = 761.5831
	+E_coul = 14756.8552 E_long = -19511.7900 Press = -155.2502
	+Volume = 10925.7957
	+SHAKE stats (type/ave/delta) on step 2050000
	+ 2 1.08999 8.0654e-07
	+ 4 0.944994 0
	+ 5 0.999994 9.19963e-06
	+ 6 109.47 0.000746602
	+---------------- Step 2050000 ----- CPU = 6758.7668 (sec) ----------------
	+TotEng = -3331.0365 KinEng = 671.2489 Temp = 309.8946
	+PotEng = -4002.2853 E_bond = 2.1205 E_angle = 3.9064
	+E_dihed = 0.7248 E_impro = 0.0000 E_vdwl = 734.0738
	+E_coul = 14768.3019 E_long = -19511.4127 Press = -200.4542
	+Volume = 10715.9227
	+SHAKE stats (type/ave/delta) on step 2055000
	+ 2 1.09008 1.14923e-06
	+ 4 0.945068 0
	+ 5 1.00007 7.45819e-06
	+ 6 109.47 0.000558633
	+---------------- Step 2055000 ----- CPU = 6774.9611 (sec) ----------------
	+TotEng = -3375.6013 KinEng = 645.0161 Temp = 297.7838
	+PotEng = -4020.6174 E_bond = 0.0787 E_angle = 3.1411
	+E_dihed = 0.4679 E_impro = 0.0000 E_vdwl = 760.1986
	+E_coul = 14726.2592 E_long = -19510.7629 Press = -249.1597
	+Volume = 10930.9517
	+SHAKE stats (type/ave/delta) on step 2060000
	+ 2 1.09 1.64818e-06
	+ 4 0.945003 0
	+ 5 1 8.6375e-06
	+ 6 109.47 0.000762168
	+---------------- Step 2060000 ----- CPU = 6790.9493 (sec) ----------------
	+TotEng = -3389.3605 KinEng = 646.7117 Temp = 298.5666
	+PotEng = -4036.0722 E_bond = 0.7687 E_angle = 5.6309
	+E_dihed = 1.3766 E_impro = 0.0000 E_vdwl = 788.6075
	+E_coul = 14681.8646 E_long = -19514.3205 Press = -247.9644
	+Volume = 11107.7181
	+SHAKE stats (type/ave/delta) on step 2065000
	+ 2 1.09 1.0024e-06
	+ 4 0.945002 0
	+ 5 1 5.37811e-06
	+ 6 109.47 0.000411224
	+---------------- Step 2065000 ----- CPU = 6807.4384 (sec) ----------------
	+TotEng = -3325.4620 KinEng = 660.5502 Temp = 304.9554
	+PotEng = -3986.0123 E_bond = 0.5517 E_angle = 3.5530
	+E_dihed = 0.2012 E_impro = 0.0000 E_vdwl = 749.4812
	+E_coul = 14773.0569 E_long = -19512.8562 Press = -481.8974
	+Volume = 11033.3030
	+SHAKE stats (type/ave/delta) on step 2070000
	+ 2 1.08995 2.021e-06
	+ 4 0.94496 0
	+ 5 0.999959 1.02328e-05
	+ 6 109.47 0.000933059
	+---------------- Step 2070000 ----- CPU = 6823.9080 (sec) ----------------
	+TotEng = -3355.0552 KinEng = 634.2660 Temp = 292.8208
	+PotEng = -3989.3212 E_bond = 0.6592 E_angle = 4.5766
	+E_dihed = 1.7735 E_impro = 0.0000 E_vdwl = 798.1230
	+E_coul = 14717.6843 E_long = -19512.1379 Press = 884.5812
	+Volume = 10771.0432
	+SHAKE stats (type/ave/delta) on step 2075000
	+ 2 1.09005 4.2869e-07
	+ 4 0.945043 0
	+ 5 1.00005 4.53533e-06
	+ 6 109.47 0.000468027
	+---------------- Step 2075000 ----- CPU = 6840.4418 (sec) ----------------
	+TotEng = -3340.9245 KinEng = 638.7180 Temp = 294.8761
	+PotEng = -3979.6425 E_bond = 1.3299 E_angle = 4.3148
	+E_dihed = 0.5129 E_impro = 0.0000 E_vdwl = 700.5735
	+E_coul = 14826.5806 E_long = -19512.9541 Press = -1864.5155
	+Volume = 11216.3182
	+SHAKE stats (type/ave/delta) on step 2080000
	+ 2 1.08989 1.88189e-06
	+ 4 0.944902 0
	+ 5 0.999898 5.95718e-06
	+ 6 109.47 0.000781305
	+---------------- Step 2080000 ----- CPU = 6856.9546 (sec) ----------------
	+TotEng = -3374.2918 KinEng = 665.8435 Temp = 307.3991
	+PotEng = -4040.1354 E_bond = 1.0422 E_angle = 2.3561
	+E_dihed = 0.9032 E_impro = 0.0000 E_vdwl = 739.6634
	+E_coul = 14724.8651 E_long = -19508.9654 Press = -779.3082
	+Volume = 10893.5306
	+SHAKE stats (type/ave/delta) on step 2085000
	+ 2 1.09003 1.55592e-06
	+ 4 0.945023 0
	+ 5 1.00003 6.26506e-06
	+ 6 109.47 0.000701372
	+---------------- Step 2085000 ----- CPU = 6873.4929 (sec) ----------------
	+TotEng = -3327.5714 KinEng = 664.3295 Temp = 306.7002
	+PotEng = -3991.9009 E_bond = 1.9135 E_angle = 5.4831
	+E_dihed = 1.2872 E_impro = 0.0000 E_vdwl = 754.3941
	+E_coul = 14753.8134 E_long = -19508.7922 Press = -24.7718
	+Volume = 10903.5013
	+SHAKE stats (type/ave/delta) on step 2090000
	+ 2 1.08997 5.22296e-07
	+ 4 0.944975 0
	+ 5 0.999974 5.85966e-06
	+ 6 109.47 0.000460519
	+---------------- Step 2090000 ----- CPU = 6889.9807 (sec) ----------------
	+TotEng = -3331.4355 KinEng = 659.1870 Temp = 304.3260
	+PotEng = -3990.6224 E_bond = 0.8227 E_angle = 4.8331
	+E_dihed = 1.3431 E_impro = 0.0000 E_vdwl = 751.2158
	+E_coul = 14765.4645 E_long = -19514.3017 Press = -392.1298
	+Volume = 11095.9079
	+SHAKE stats (type/ave/delta) on step 2095000
	+ 2 1.08993 7.55031e-07
	+ 4 0.944938 0
	+ 5 0.999935 6.03406e-06
	+ 6 109.47 0.000435085
	+---------------- Step 2095000 ----- CPU = 6906.4878 (sec) ----------------
	+TotEng = -3382.8787 KinEng = 641.2443 Temp = 296.0424
	+PotEng = -4024.1230 E_bond = 0.4222 E_angle = 7.2412
	+E_dihed = 0.4037 E_impro = 0.0000 E_vdwl = 846.6877
	+E_coul = 14631.6852 E_long = -19510.5630 Press = 1069.6973
	+Volume = 11102.3350
	+SHAKE stats (type/ave/delta) on step 2100000
	+ 2 1.09003 9.18338e-07
	+ 4 0.945025 0
	+ 5 1.00003 3.98848e-06
	+ 6 109.47 0.000427326
	+---------------- Step 2100000 ----- CPU = 6923.0933 (sec) ----------------
	+TotEng = -3319.8232 KinEng = 636.5571 Temp = 293.8785
	+PotEng = -3956.3804 E_bond = 1.2098 E_angle = 4.8052
	+E_dihed = 0.4435 E_impro = 0.0000 E_vdwl = 758.2532
	+E_coul = 14792.8240 E_long = -19513.9160 Press = -266.5782
	+Volume = 11058.9951
	+SHAKE stats (type/ave/delta) on step 2105000
	+ 2 1.08996 1.11745e-06
	+ 4 0.944965 0
	+ 5 0.999964 5.20504e-06
	+ 6 109.47 0.000543108
	+---------------- Step 2105000 ----- CPU = 6939.7697 (sec) ----------------
	+TotEng = -3249.0017 KinEng = 662.8215 Temp = 306.0040
	+PotEng = -3911.8233 E_bond = 0.2952 E_angle = 3.9603
	+E_dihed = 0.1986 E_impro = 0.0000 E_vdwl = 734.5168
	+E_coul = 14858.9324 E_long = -19509.7265 Press = -262.8250
	+Volume = 11138.4182
	+SHAKE stats (type/ave/delta) on step 2110000
	+ 2 1.09006 3.69276e-06
	+ 4 0.945055 0
	+ 5 1.00006 9.45829e-06
	+ 6 109.47 0.000951951
	+---------------- Step 2110000 ----- CPU = 6956.7510 (sec) ----------------
	+TotEng = -3427.7392 KinEng = 652.7335 Temp = 301.3466
	+PotEng = -4080.4727 E_bond = 0.0024 E_angle = 5.3476
	+E_dihed = 0.4044 E_impro = 0.0000 E_vdwl = 758.2092
	+E_coul = 14668.0999 E_long = -19512.5361 Press = -758.5565
	+Volume = 10921.3522
	+SHAKE stats (type/ave/delta) on step 2115000
	+ 2 1.09 1.06979e-06
	+ 4 0.945 0
	+ 5 1 6.50905e-06
	+ 6 109.47 0.000544789
	+---------------- Step 2115000 ----- CPU = 6973.6956 (sec) ----------------
	+TotEng = -3347.5213 KinEng = 660.9306 Temp = 305.1310
	+PotEng = -4008.4519 E_bond = 1.0689 E_angle = 4.2128
	+E_dihed = 0.3574 E_impro = 0.0000 E_vdwl = 760.9394
	+E_coul = 14736.2373 E_long = -19511.2678 Press = -543.1429
	+Volume = 11145.1508
	+SHAKE stats (type/ave/delta) on step 2120000
	+ 2 1.09001 2.47325e-06
	+ 4 0.94501 0
	+ 5 1.00001 7.04276e-06
	+ 6 109.47 0.000519549
	+---------------- Step 2120000 ----- CPU = 6990.6180 (sec) ----------------
	+TotEng = -3381.1367 KinEng = 616.0473 Temp = 284.4098
	+PotEng = -3997.1840 E_bond = 0.0871 E_angle = 4.1665
	+E_dihed = 0.4973 E_impro = 0.0000 E_vdwl = 757.6911
	+E_coul = 14749.5324 E_long = -19509.1584 Press = -447.6729
	+Volume = 11039.1997
	+SHAKE stats (type/ave/delta) on step 2125000
	+ 2 1.08996 2.34101e-07
	+ 4 0.944966 0
	+ 5 0.999965 3.39569e-06
	+ 6 109.47 0.000352313
	+---------------- Step 2125000 ----- CPU = 7007.5831 (sec) ----------------
	+TotEng = -3345.8077 KinEng = 650.5348 Temp = 300.3316
	+PotEng = -3996.3425 E_bond = 0.0013 E_angle = 6.7886
	+E_dihed = 1.1543 E_impro = 0.0000 E_vdwl = 702.1009
	+E_coul = 14804.9102 E_long = -19511.2978 Press = -1146.9373
	+Volume = 10949.3248
	+SHAKE stats (type/ave/delta) on step 2130000
	+ 2 1.09012 2.34405e-06
	+ 4 0.945104 0
	+ 5 1.00011 5.93524e-06
	+ 6 109.47 0.000418236
	+---------------- Step 2130000 ----- CPU = 7023.3132 (sec) ----------------
	+TotEng = -3372.6054 KinEng = 641.6594 Temp = 296.2341
	+PotEng = -4014.2648 E_bond = 0.2719 E_angle = 4.4212
	+E_dihed = 0.3250 E_impro = 0.0000 E_vdwl = 760.5570
	+E_coul = 14730.6093 E_long = -19510.4492 Press = -316.1642
	+Volume = 11065.6750
	+SHAKE stats (type/ave/delta) on step 2135000
	+ 2 1.08998 2.19288e-06
	+ 4 0.944983 0
	+ 5 0.999982 5.94064e-06
	+ 6 109.47 0.000577224
	+---------------- Step 2135000 ----- CPU = 7038.9533 (sec) ----------------
	+TotEng = -3317.2920 KinEng = 647.7524 Temp = 299.0470
	+PotEng = -3965.0444 E_bond = 0.2683 E_angle = 7.6485
	+E_dihed = 0.1332 E_impro = 0.0000 E_vdwl = 749.8749
	+E_coul = 14788.3290 E_long = -19511.2983 Press = -391.0497
	+Volume = 11104.0579
	+SHAKE stats (type/ave/delta) on step 2140000
	+ 2 1.08994 5.85899e-07
	+ 4 0.944951 0
	+ 5 0.999949 3.8853e-06
	+ 6 109.47 0.000379124
	+---------------- Step 2140000 ----- CPU = 7054.5571 (sec) ----------------
	+TotEng = -3344.6136 KinEng = 654.5254 Temp = 302.1739
	+PotEng = -3999.1390 E_bond = 0.0434 E_angle = 2.8739
	+E_dihed = 0.1674 E_impro = 0.0000 E_vdwl = 753.0116
	+E_coul = 14759.7053 E_long = -19514.9406 Press = -338.0558
	+Volume = 11043.0178
	+SHAKE stats (type/ave/delta) on step 2145000
	+ 2 1.09002 3.25593e-07
	+ 4 0.945017 0
	+ 5 1.00002 3.91649e-06
	+ 6 109.47 0.000385553
	+---------------- Step 2145000 ----- CPU = 7069.7512 (sec) ----------------
	+TotEng = -3301.4495 KinEng = 651.6105 Temp = 300.8282
	+PotEng = -3953.0600 E_bond = 1.1082 E_angle = 7.3340
	+E_dihed = 0.3445 E_impro = 0.0000 E_vdwl = 714.1201
	+E_coul = 14832.8783 E_long = -19508.8451 Press = -1089.4137
	+Volume = 11043.0026
	+SHAKE stats (type/ave/delta) on step 2150000
	+ 2 1.08995 1.45625e-06
	+ 4 0.944957 0
	+ 5 0.999955 7.04183e-06
	+ 6 109.47 0.000787706
	+---------------- Step 2150000 ----- CPU = 7084.8673 (sec) ----------------
	+TotEng = -3355.0501 KinEng = 652.0678 Temp = 301.0393
	+PotEng = -4007.1179 E_bond = 1.9156 E_angle = 2.0869
	+E_dihed = 0.2596 E_impro = 0.0000 E_vdwl = 760.6793
	+E_coul = 14741.4431 E_long = -19513.5024 Press = 387.9165
	+Volume = 10800.3131
	+SHAKE stats (type/ave/delta) on step 2155000
	+ 2 1.09019 4.86059e-07
	+ 4 0.945161 0
	+ 5 1.00017 4.97655e-06
	+ 6 109.47 0.000396439
	+---------------- Step 2155000 ----- CPU = 7100.9070 (sec) ----------------
	+TotEng = -3320.8885 KinEng = 645.4184 Temp = 297.9695
	+PotEng = -3966.3069 E_bond = 0.0544 E_angle = 5.3441
	+E_dihed = 1.9110 E_impro = 0.0000 E_vdwl = 700.4922
	+E_coul = 14836.5902 E_long = -19510.6989 Press = -1053.0282
	+Volume = 10947.0325
	+SHAKE stats (type/ave/delta) on step 2160000
	+ 2 1.09002 2.50644e-06
	+ 4 0.94502 0
	+ 5 1.00002 9.89236e-06
	+ 6 109.47 0.000993539
	+---------------- Step 2160000 ----- CPU = 7117.5604 (sec) ----------------
	+TotEng = -3323.1040 KinEng = 634.8153 Temp = 293.0744
	+PotEng = -3957.9193 E_bond = 2.0570 E_angle = 3.9943
	+E_dihed = 1.4726 E_impro = 0.0000 E_vdwl = 701.3485
	+E_coul = 14843.1531 E_long = -19509.9448 Press = -1479.4202
	+Volume = 11052.8346
	+SHAKE stats (type/ave/delta) on step 2165000
	+ 2 1.09004 8.64495e-07
	+ 4 0.945033 0
	+ 5 1.00004 5.31673e-06
	+ 6 109.47 0.000499385
	+---------------- Step 2165000 ----- CPU = 7134.6983 (sec) ----------------
	+TotEng = -3402.6025 KinEng = 650.7805 Temp = 300.4450
	+PotEng = -4053.3829 E_bond = 1.6998 E_angle = 3.0704
	+E_dihed = 0.2697 E_impro = 0.0000 E_vdwl = 761.3278
	+E_coul = 14689.6708 E_long = -19509.4214 Press = -927.5845
	+Volume = 11291.8472
	+SHAKE stats (type/ave/delta) on step 2170000
	+ 2 1.08998 1.59593e-07
	+ 4 0.944982 0
	+ 5 0.999982 5.60691e-06
	+ 6 109.47 0.000359423
	+---------------- Step 2170000 ----- CPU = 7151.6271 (sec) ----------------
	+TotEng = -3309.4792 KinEng = 665.2887 Temp = 307.1430
	+PotEng = -3974.7679 E_bond = 0.4459 E_angle = 4.5921
	+E_dihed = 0.5707 E_impro = 0.0000 E_vdwl = 733.6340
	+E_coul = 14798.5765 E_long = -19512.5873 Press = -845.7246
	+Volume = 10989.1774
	+SHAKE stats (type/ave/delta) on step 2175000
	+ 2 1.08997 3.08246e-08
	+ 4 0.944972 1.55431e-15
	+ 5 0.999972 4.1338e-06
	+ 6 109.47 0.000383419
	+---------------- Step 2175000 ----- CPU = 7168.1787 (sec) ----------------
	+TotEng = -3349.0893 KinEng = 670.7946 Temp = 309.6849
	+PotEng = -4019.8840 E_bond = 0.1811 E_angle = 3.2891
	+E_dihed = 0.2203 E_impro = 0.0000 E_vdwl = 778.4882
	+E_coul = 14706.6215 E_long = -19508.6842 Press = -44.7913
	+Volume = 11045.2823
	+SHAKE stats (type/ave/delta) on step 2180000
	+ 2 1.08995 1.02261e-06
	+ 4 0.944958 0
	+ 5 0.999957 9.78234e-06
	+ 6 109.47 0.00071011
	+---------------- Step 2180000 ----- CPU = 7184.7588 (sec) ----------------
	+TotEng = -3411.9610 KinEng = 602.2460 Temp = 278.0381
	+PotEng = -4014.2069 E_bond = 0.2172 E_angle = 4.4574
	+E_dihed = 0.3588 E_impro = 0.0000 E_vdwl = 768.5731
	+E_coul = 14722.5467 E_long = -19510.3602 Press = -581.6204
	+Volume = 11176.2236
	+SHAKE stats (type/ave/delta) on step 2185000
	+ 2 1.08986 1.8893e-06
	+ 4 0.94488 0
	+ 5 0.999874 7.83423e-06
	+ 6 109.47 0.000779773
	+---------------- Step 2185000 ----- CPU = 7201.2567 (sec) ----------------
	+TotEng = -3338.8403 KinEng = 646.4387 Temp = 298.4405
	+PotEng = -3985.2790 E_bond = 0.2246 E_angle = 2.8743
	+E_dihed = 0.6693 E_impro = 0.0000 E_vdwl = 766.5649
	+E_coul = 14756.3410 E_long = -19511.9531 Press = -120.6141
	+Volume = 11098.1898
	+SHAKE stats (type/ave/delta) on step 2190000
	+ 2 1.08999 1.9369e-06
	+ 4 0.944991 0
	+ 5 0.999992 5.98951e-06
	+ 6 109.47 0.000662089
	+---------------- Step 2190000 ----- CPU = 7218.1108 (sec) ----------------
	+TotEng = -3348.9371 KinEng = 663.3017 Temp = 306.2257
	+PotEng = -4012.2388 E_bond = 1.8714 E_angle = 2.0287
	+E_dihed = 0.6721 E_impro = 0.0000 E_vdwl = 742.5523
	+E_coul = 14752.8707 E_long = -19512.2339 Press = -293.9876
	+Volume = 10799.4250
	+SHAKE stats (type/ave/delta) on step 2195000
	+ 2 1.08996 8.57696e-07
	+ 4 0.944968 0
	+ 5 0.999966 8.11592e-06
	+ 6 109.47 0.000931669
	+---------------- Step 2195000 ----- CPU = 7235.0902 (sec) ----------------
	+TotEng = -3385.9372 KinEng = 632.6277 Temp = 292.0644
	+PotEng = -4018.5649 E_bond = 0.0267 E_angle = 3.6159
	+E_dihed = 0.3153 E_impro = 0.0000 E_vdwl = 812.6217
	+E_coul = 14677.7534 E_long = -19512.8980 Press = 829.8772
	+Volume = 10762.6101
	+SHAKE stats (type/ave/delta) on step 2200000
	+ 2 1.09001 2.87976e-06
	+ 4 0.945011 0
	+ 5 1.00001 1.01524e-05
	+ 6 109.47 0.00100662
	+---------------- Step 2200000 ----- CPU = 7251.8902 (sec) ----------------
	+TotEng = -3340.2461 KinEng = 646.4533 Temp = 298.4473
	+PotEng = -3986.6994 E_bond = 0.0978 E_angle = 2.5774
	+E_dihed = 1.3500 E_impro = 0.0000 E_vdwl = 863.8515
	+E_coul = 14656.1211 E_long = -19510.6972 Press = 1805.1466
	+Volume = 10951.6259
	+SHAKE stats (type/ave/delta) on step 2205000
	+ 2 1.09002 2.43018e-06
	+ 4 0.945015 0
	+ 5 1.00002 1.05573e-05
	+ 6 109.47 0.000686955
	+---------------- Step 2205000 ----- CPU = 7268.9157 (sec) ----------------
	+TotEng = -3317.3373 KinEng = 648.3292 Temp = 299.3133
	+PotEng = -3965.6664 E_bond = 0.3295 E_angle = 3.7801
	+E_dihed = 0.8136 E_impro = 0.0000 E_vdwl = 738.7482
	+E_coul = 14800.0734 E_long = -19509.4114 Press = -204.0888
	+Volume = 10863.9330
	+SHAKE stats (type/ave/delta) on step 2210000
	+ 2 1.09001 5.9768e-07
	+ 4 0.945008 0
	+ 5 1.00001 4.87442e-06
	+ 6 109.47 0.000432223
	+---------------- Step 2210000 ----- CPU = 7285.7496 (sec) ----------------
	+TotEng = -3373.1059 KinEng = 644.5394 Temp = 297.5637
	+PotEng = -4017.6453 E_bond = 0.3673 E_angle = 6.4312
	+E_dihed = 1.0848 E_impro = 0.0000 E_vdwl = 803.9387
	+E_coul = 14681.1777 E_long = -19510.6451 Press = 422.1299
	+Volume = 10974.3890
	+SHAKE stats (type/ave/delta) on step 2215000
	+ 2 1.0901 2.90079e-06
	+ 4 0.945092 0
	+ 5 1.0001 6.5598e-06
	+ 6 109.47 0.000595545
	+---------------- Step 2215000 ----- CPU = 7302.7648 (sec) ----------------
	+TotEng = -3355.5756 KinEng = 654.9156 Temp = 302.3541
	+PotEng = -4010.4913 E_bond = 0.7470 E_angle = 3.2403
	+E_dihed = 0.6189 E_impro = 0.0000 E_vdwl = 780.0247
	+E_coul = 14716.5361 E_long = -19511.6582 Press = -92.6586
	+Volume = 11045.9866
	+SHAKE stats (type/ave/delta) on step 2220000
	+ 2 1.08998 2.5922e-06
	+ 4 0.944987 0
	+ 5 0.999987 1.05262e-05
	+ 6 109.47 0.000650247
	+---------------- Step 2220000 ----- CPU = 7319.9049 (sec) ----------------
	+TotEng = -3347.8681 KinEng = 647.3091 Temp = 298.8424
	+PotEng = -3995.1772 E_bond = 0.0635 E_angle = 4.0804
	+E_dihed = 0.7005 E_impro = 0.0000 E_vdwl = 829.2893
	+E_coul = 14683.0652 E_long = -19512.3761 Press = 1223.2191
	+Volume = 10954.7237
	+SHAKE stats (type/ave/delta) on step 2225000
	+ 2 1.08997 1.77956e-06
	+ 4 0.944977 0
	+ 5 0.999977 1.11477e-05
	+ 6 109.47 0.000851507
	+---------------- Step 2225000 ----- CPU = 7336.4679 (sec) ----------------
	+TotEng = -3328.0103 KinEng = 674.2216 Temp = 311.2670
	+PotEng = -4002.2319 E_bond = 0.5057 E_angle = 3.9360
	+E_dihed = 0.2482 E_impro = 0.0000 E_vdwl = 724.1475
	+E_coul = 14780.2041 E_long = -19511.2734 Press = -1073.5892
	+Volume = 11179.1856
	+SHAKE stats (type/ave/delta) on step 2230000
	+ 2 1.09001 1.10988e-06
	+ 4 0.945006 0
	+ 5 1.00001 7.02409e-06
	+ 6 109.47 0.000585852
	+---------------- Step 2230000 ----- CPU = 7352.5684 (sec) ----------------
	+TotEng = -3322.6616 KinEng = 686.6770 Temp = 317.0173
	+PotEng = -4009.3386 E_bond = 0.2957 E_angle = 5.2905
	+E_dihed = 1.0261 E_impro = 0.0000 E_vdwl = 742.1240
	+E_coul = 14751.6920 E_long = -19509.7669 Press = -397.3695
	+Volume = 10865.0144
	+SHAKE stats (type/ave/delta) on step 2235000
	+ 2 1.08993 7.41621e-07
	+ 4 0.94494 0
	+ 5 0.999937 3.89517e-06
	+ 6 109.47 0.000377526
	+---------------- Step 2235000 ----- CPU = 7368.5681 (sec) ----------------
	+TotEng = -3329.0646 KinEng = 634.0188 Temp = 292.7067
	+PotEng = -3963.0834 E_bond = 0.2854 E_angle = 6.4871
	+E_dihed = 0.1860 E_impro = 0.0000 E_vdwl = 741.1124
	+E_coul = 14800.1833 E_long = -19511.3376 Press = -392.8817
	+Volume = 11096.7759
	+SHAKE stats (type/ave/delta) on step 2240000
	+ 2 1.09004 5.11962e-08
	+ 4 0.945036 0
	+ 5 1.00004 4.02713e-06
	+ 6 109.47 0.000362547
	+---------------- Step 2240000 ----- CPU = 7385.5352 (sec) ----------------
	+TotEng = -3358.9449 KinEng = 631.7013 Temp = 291.6367
	+PotEng = -3990.6463 E_bond = 0.7008 E_angle = 7.0095
	+E_dihed = 0.7389 E_impro = 0.0000 E_vdwl = 713.1320
	+E_coul = 14799.2753 E_long = -19511.5028 Press = -1571.8393
	+Volume = 11172.7182
	+SHAKE stats (type/ave/delta) on step 2245000
	+ 2 1.09012 5.39575e-07
	+ 4 0.945106 0
	+ 5 1.00011 5.45589e-06
	+ 6 109.47 0.000479413
	+---------------- Step 2245000 ----- CPU = 7402.5501 (sec) ----------------
	+TotEng = -3382.8597 KinEng = 652.6793 Temp = 301.3216
	+PotEng = -4035.5389 E_bond = 0.5987 E_angle = 3.0263
	+E_dihed = 1.3046 E_impro = 0.0000 E_vdwl = 785.6608
	+E_coul = 14689.0560 E_long = -19515.1852 Press = 173.1286
	+Volume = 10793.0648
	+SHAKE stats (type/ave/delta) on step 2250000
	+ 2 1.09015 6.11511e-07
	+ 4 0.945132 1.11022e-15
	+ 5 1.00014 4.12491e-06
	+ 6 109.47 0.000380253
	+---------------- Step 2250000 ----- CPU = 7419.2621 (sec) ----------------
	+TotEng = -3276.4266 KinEng = 651.4122 Temp = 300.7366
	+PotEng = -3927.8388 E_bond = 0.0719 E_angle = 5.2908
	+E_dihed = 1.0738 E_impro = 0.0000 E_vdwl = 749.5850
	+E_coul = 14822.6606 E_long = -19506.5210 Press = 245.3642
	+Volume = 10873.1745
	+SHAKE stats (type/ave/delta) on step 2255000
	+ 2 1.09019 4.94101e-07
	+ 4 0.945161 0
	+ 5 1.00017 6.32468e-06
	+ 6 109.47 0.000636753
	+---------------- Step 2255000 ----- CPU = 7434.5342 (sec) ----------------
	+TotEng = -3247.1446 KinEng = 644.8506 Temp = 297.7074
	+PotEng = -3891.9952 E_bond = 0.7289 E_angle = 4.9529
	+E_dihed = 1.8462 E_impro = 0.0000 E_vdwl = 801.5963
	+E_coul = 14812.6436 E_long = -19513.7631 Press = 1584.9650
	+Volume = 10854.6088
	+SHAKE stats (type/ave/delta) on step 2260000
	+ 2 1.08991 3.88303e-07
	+ 4 0.94492 0
	+ 5 0.999916 3.8758e-06
	+ 6 109.47 0.000421211
	+---------------- Step 2260000 ----- CPU = 7449.9812 (sec) ----------------
	+TotEng = -3325.3746 KinEng = 661.0130 Temp = 305.1690
	+PotEng = -3986.3876 E_bond = 0.4244 E_angle = 5.0941
	+E_dihed = 0.8285 E_impro = 0.0000 E_vdwl = 718.0766
	+E_coul = 14803.3513 E_long = -19514.1626 Press = -741.6908
	+Volume = 10907.6169
	+SHAKE stats (type/ave/delta) on step 2265000
	+ 2 1.08986 4.253e-07
	+ 4 0.944876 0
	+ 5 0.99987 4.77009e-06
	+ 6 109.47 0.000524697
	+---------------- Step 2265000 ----- CPU = 7465.9662 (sec) ----------------
	+TotEng = -3338.4854 KinEng = 650.4819 Temp = 300.3072
	+PotEng = -3988.9673 E_bond = 1.5520 E_angle = 7.0943
	+E_dihed = 1.1238 E_impro = 0.0000 E_vdwl = 775.6668
	+E_coul = 14737.9933 E_long = -19512.3975 Press = 139.2486
	+Volume = 11056.8253
	+SHAKE stats (type/ave/delta) on step 2270000
	+ 2 1.09001 1.66654e-06
	+ 4 0.945012 0
	+ 5 1.00001 6.8688e-06
	+ 6 109.47 0.000648747
	+---------------- Step 2270000 ----- CPU = 7481.7629 (sec) ----------------
	+TotEng = -3360.4242 KinEng = 622.6866 Temp = 287.4749
	+PotEng = -3983.1108 E_bond = 0.1782 E_angle = 1.8026
	+E_dihed = 0.2492 E_impro = 0.0000 E_vdwl = 748.9086
	+E_coul = 14777.2247 E_long = -19511.4742 Press = -376.7132
	+Volume = 11040.4986
	+SHAKE stats (type/ave/delta) on step 2275000
	+ 2 1.09001 1.03796e-06
	+ 4 0.945004 0
	+ 5 1.00001 7.01964e-06
	+ 6 109.47 0.000550738
	+---------------- Step 2275000 ----- CPU = 7497.4068 (sec) ----------------
	+TotEng = -3355.9305 KinEng = 642.0885 Temp = 296.4322
	+PotEng = -3998.0191 E_bond = 0.0052 E_angle = 5.6306
	+E_dihed = 1.0987 E_impro = 0.0000 E_vdwl = 716.1626
	+E_coul = 14787.1068 E_long = -19508.0229 Press = -817.4756
	+Volume = 10730.2180
	+SHAKE stats (type/ave/delta) on step 2280000
	+ 2 1.09016 6.67235e-07
	+ 4 0.945135 0
	+ 5 1.00015 8.05339e-06
	+ 6 109.47 0.000592295
	+---------------- Step 2280000 ----- CPU = 7514.5220 (sec) ----------------
	+TotEng = -3371.7446 KinEng = 634.5977 Temp = 292.9739
	+PotEng = -4006.3423 E_bond = 0.3685 E_angle = 2.3983
	+E_dihed = 0.6073 E_impro = 0.0000 E_vdwl = 771.7948
	+E_coul = 14733.7925 E_long = -19515.3036 Press = -244.0570
	+Volume = 11043.9117
	+SHAKE stats (type/ave/delta) on step 2285000
	+ 2 1.08993 9.34874e-08
	+ 4 0.944943 0
	+ 5 0.999941 4.82679e-06
	+ 6 109.47 0.000380374
	+---------------- Step 2285000 ----- CPU = 7531.8304 (sec) ----------------
	+TotEng = -3364.9087 KinEng = 633.3223 Temp = 292.3851
	+PotEng = -3998.2310 E_bond = 0.1269 E_angle = 1.9440
	+E_dihed = 0.2225 E_impro = 0.0000 E_vdwl = 747.0193
	+E_coul = 14766.7998 E_long = -19514.3434 Press = -73.7784
	+Volume = 10795.4490
	+SHAKE stats (type/ave/delta) on step 2290000
	+ 2 1.09009 1.83658e-06
	+ 4 0.945076 0
	+ 5 1.00008 1.11802e-05
	+ 6 109.47 0.000954322
	+---------------- Step 2290000 ----- CPU = 7548.9648 (sec) ----------------
	+TotEng = -3349.3813 KinEng = 662.5040 Temp = 305.8574
	+PotEng = -4011.8853 E_bond = 1.1707 E_angle = 3.0034
	+E_dihed = 0.1200 E_impro = 0.0000 E_vdwl = 782.5981
	+E_coul = 14711.9635 E_long = -19510.7410 Press = 369.8092
	+Volume = 10895.7838
	+SHAKE stats (type/ave/delta) on step 2295000
	+ 2 1.09016 4.03449e-07
	+ 4 0.945138 0
	+ 5 1.00015 5.34165e-06
	+ 6 109.47 0.000509314
	+---------------- Step 2295000 ----- CPU = 7566.1587 (sec) ----------------
	+TotEng = -3347.8769 KinEng = 656.1158 Temp = 302.9081
	+PotEng = -4003.9927 E_bond = 0.6896 E_angle = 3.1834
	+E_dihed = 0.4284 E_impro = 0.0000 E_vdwl = 757.1483
	+E_coul = 14744.4697 E_long = -19509.9120 Press = -123.9757
	+Volume = 10971.0925
	+SHAKE stats (type/ave/delta) on step 2300000
	+ 2 1.08993 3.99973e-07
	+ 4 0.944937 0
	+ 5 0.999934 4.18436e-06
	+ 6 109.47 0.000426241
	+---------------- Step 2300000 ----- CPU = 7583.0467 (sec) ----------------
	+TotEng = -3258.6601 KinEng = 715.1087 Temp = 330.1433
	+PotEng = -3973.7688 E_bond = 0.7860 E_angle = 4.3374
	+E_dihed = 0.9335 E_impro = 0.0000 E_vdwl = 762.7554
	+E_coul = 14768.3578 E_long = -19510.9389 Press = 163.2607
	+Volume = 10944.2745
	+SHAKE stats (type/ave/delta) on step 2305000
	+ 2 1.09006 7.99548e-07
	+ 4 0.945053 0
	+ 5 1.00006 4.43166e-06
	+ 6 109.47 0.000400429
	+---------------- Step 2305000 ----- CPU = 7599.8556 (sec) ----------------
	+TotEng = -3376.3841 KinEng = 645.7423 Temp = 298.1190
	+PotEng = -4022.1264 E_bond = 0.6590 E_angle = 3.8933
	+E_dihed = 0.2024 E_impro = 0.0000 E_vdwl = 782.5538
	+E_coul = 14702.2251 E_long = -19511.6600 Press = -68.1785
	+Volume = 11003.9890
	+SHAKE stats (type/ave/delta) on step 2310000
	+ 2 1.08992 1.90703e-06
	+ 4 0.944931 0
	+ 5 0.999929 7.02564e-06
	+ 6 109.47 0.00066118
	+---------------- Step 2310000 ----- CPU = 7616.6957 (sec) ----------------
	+TotEng = -3395.0170 KinEng = 634.7641 Temp = 293.0507
	+PotEng = -4029.7810 E_bond = 0.3918 E_angle = 3.3302
	+E_dihed = 1.0799 E_impro = 0.0000 E_vdwl = 803.0415
	+E_coul = 14673.2661 E_long = -19510.8905 Press = 625.2607
	+Volume = 10931.4526
	+SHAKE stats (type/ave/delta) on step 2315000
	+ 2 1.08983 1.7098e-06
	+ 4 0.944854 0
	+ 5 0.999846 8.71044e-06
	+ 6 109.47 0.00060087
	+---------------- Step 2315000 ----- CPU = 7633.5183 (sec) ----------------
	+TotEng = -3288.6717 KinEng = 651.4103 Temp = 300.7358
	+PotEng = -3940.0820 E_bond = 0.1354 E_angle = 2.9324
	+E_dihed = 0.2195 E_impro = 0.0000 E_vdwl = 802.1006
	+E_coul = 14761.7652 E_long = -19507.2352 Press = 1202.4123
	+Volume = 10911.4436
	+SHAKE stats (type/ave/delta) on step 2320000
	+ 2 1.0899 9.5974e-07
	+ 4 0.944913 0
	+ 5 0.999911 8.25306e-06
	+ 6 109.47 0.000696874
	+---------------- Step 2320000 ----- CPU = 7650.4130 (sec) ----------------
	+TotEng = -3333.9011 KinEng = 627.1221 Temp = 289.5227
	+PotEng = -3961.0233 E_bond = 0.0152 E_angle = 3.2017
	+E_dihed = 0.3468 E_impro = 0.0000 E_vdwl = 696.5600
	+E_coul = 14852.2860 E_long = -19513.4330 Press = -942.5840
	+Volume = 10886.4456
	+SHAKE stats (type/ave/delta) on step 2325000
	+ 2 1.08994 2.88023e-06
	+ 4 0.944948 0
	+ 5 0.999946 9.34567e-06
	+ 6 109.47 0.000890166
	+---------------- Step 2325000 ----- CPU = 7668.1443 (sec) ----------------
	+TotEng = -3319.2002 KinEng = 662.3341 Temp = 305.7789
	+PotEng = -3981.5343 E_bond = 0.1689 E_angle = 3.0691
	+E_dihed = 0.1042 E_impro = 0.0000 E_vdwl = 727.2639
	+E_coul = 14797.4693 E_long = -19509.6097 Press = -574.2034
	+Volume = 10960.1550
	+SHAKE stats (type/ave/delta) on step 2330000
	+ 2 1.0899 9.67982e-07
	+ 4 0.944914 0
	+ 5 0.99991 3.7771e-06
	+ 6 109.47 0.000463426
	+---------------- Step 2330000 ----- CPU = 7684.8062 (sec) ----------------
	+TotEng = -3311.4102 KinEng = 668.3098 Temp = 308.5377
	+PotEng = -3979.7200 E_bond = 0.5338 E_angle = 2.1320
	+E_dihed = 0.2971 E_impro = 0.0000 E_vdwl = 714.3440
	+E_coul = 14813.4114 E_long = -19510.4382 Press = -859.7667
	+Volume = 10960.1718
	+SHAKE stats (type/ave/delta) on step 2335000
	+ 2 1.09005 1.49745e-06
	+ 4 0.945046 0
	+ 5 1.00005 5.07988e-06
	+ 6 109.47 0.00058337
	+---------------- Step 2335000 ----- CPU = 7702.1635 (sec) ----------------
	+TotEng = -3319.6309 KinEng = 662.2824 Temp = 305.7551
	+PotEng = -3981.9134 E_bond = 1.2236 E_angle = 2.8155
	+E_dihed = 0.6398 E_impro = 0.0000 E_vdwl = 732.6696
	+E_coul = 14790.5061 E_long = -19509.7680 Press = -69.2268
	+Volume = 10700.9555
	+SHAKE stats (type/ave/delta) on step 2340000
	+ 2 1.09003 3.67633e-07
	+ 4 0.945029 0
	+ 5 1.00003 3.88224e-06
	+ 6 109.47 0.000348713
	+---------------- Step 2340000 ----- CPU = 7718.8170 (sec) ----------------
	+TotEng = -3339.6482 KinEng = 642.5144 Temp = 296.6288
	+PotEng = -3982.1626 E_bond = 0.5664 E_angle = 1.2656
	+E_dihed = 0.6237 E_impro = 0.0000 E_vdwl = 730.5593
	+E_coul = 14794.1572 E_long = -19509.3348 Press = -581.6387
	+Volume = 11036.8374
	+SHAKE stats (type/ave/delta) on step 2345000
	+ 2 1.09005 2.43892e-07
	+ 4 0.945046 0
	+ 5 1.00005 3.82813e-06
	+ 6 109.47 0.000410002
	+---------------- Step 2345000 ----- CPU = 7735.7562 (sec) ----------------
	+TotEng = -3305.0263 KinEng = 675.9810 Temp = 312.0793
	+PotEng = -3981.0073 E_bond = 0.1118 E_angle = 3.4403
	+E_dihed = 1.3019 E_impro = 0.0000 E_vdwl = 744.5216
	+E_coul = 14782.5429 E_long = -19512.9258 Press = -272.0008
	+Volume = 11057.3587
	+SHAKE stats (type/ave/delta) on step 2350000
	+ 2 1.09008 4.61678e-07
	+ 4 0.945073 0
	+ 5 1.00008 3.84904e-06
	+ 6 109.47 0.000350841
	+---------------- Step 2350000 ----- CPU = 7751.9559 (sec) ----------------
	+TotEng = -3348.9015 KinEng = 634.9372 Temp = 293.1306
	+PotEng = -3983.8387 E_bond = 1.5754 E_angle = 4.5247
	+E_dihed = 0.0634 E_impro = 0.0000 E_vdwl = 739.0015
	+E_coul = 14783.4789 E_long = -19512.4824 Press = -2.0180
	+Volume = 10765.0999
	+SHAKE stats (type/ave/delta) on step 2355000
	+ 2 1.09016 4.44161e-07
	+ 4 0.94514 0
	+ 5 1.00015 3.77968e-06
	+ 6 109.47 0.000426588
	+---------------- Step 2355000 ----- CPU = 7768.3135 (sec) ----------------
	+TotEng = -3307.5319 KinEng = 661.8702 Temp = 305.5648
	+PotEng = -3969.4022 E_bond = 1.0023 E_angle = 3.9520
	+E_dihed = 1.7594 E_impro = 0.0000 E_vdwl = 747.0020
	+E_coul = 14788.3130 E_long = -19511.4308 Press = -333.1660
	+Volume = 11012.9498
	+SHAKE stats (type/ave/delta) on step 2360000
	+ 2 1.09004 4.01336e-06
	+ 4 0.945039 0
	+ 5 1.00004 9.59861e-06
	+ 6 109.47 0.0010319
	+---------------- Step 2360000 ----- CPU = 7784.8278 (sec) ----------------
	+TotEng = -3379.0886 KinEng = 636.2612 Temp = 293.7419
	+PotEng = -4015.3498 E_bond = 0.4076 E_angle = 6.8003
	+E_dihed = 0.3277 E_impro = 0.0000 E_vdwl = 782.4524
	+E_coul = 14705.8947 E_long = -19511.2323 Press = -345.9638
	+Volume = 11172.2516
	+SHAKE stats (type/ave/delta) on step 2365000
	+ 2 1.08988 6.67315e-06
	+ 4 0.944901 0
	+ 5 0.999893 8.80395e-06
	+ 6 109.47 0.00102701
	+---------------- Step 2365000 ----- CPU = 7801.1893 (sec) ----------------
	+TotEng = -3382.2518 KinEng = 643.4949 Temp = 297.0815
	+PotEng = -4025.7467 E_bond = 0.4029 E_angle = 4.7562
	+E_dihed = 0.4395 E_impro = 0.0000 E_vdwl = 804.6748
	+E_coul = 14678.6084 E_long = -19514.6285 Press = 694.4564
	+Volume = 10898.2362
	+SHAKE stats (type/ave/delta) on step 2370000
	+ 2 1.08999 8.77792e-07
	+ 4 0.94499 0
	+ 5 0.99999 3.47679e-06
	+ 6 109.47 0.000391494
	+---------------- Step 2370000 ----- CPU = 7817.8697 (sec) ----------------
	+TotEng = -3349.6036 KinEng = 650.2645 Temp = 300.2068
	+PotEng = -3999.8680 E_bond = 0.8405 E_angle = 3.0076
	+E_dihed = 0.4050 E_impro = 0.0000 E_vdwl = 790.9808
	+E_coul = 14717.8903 E_long = -19512.9922 Press = 482.7137
	+Volume = 11036.1177
	+SHAKE stats (type/ave/delta) on step 2375000
	+ 2 1.0899 1.50355e-06
	+ 4 0.944909 0
	+ 5 0.999905 3.76658e-06
	+ 6 109.47 0.000383507
	+---------------- Step 2375000 ----- CPU = 7834.5548 (sec) ----------------
	+TotEng = -3323.4039 KinEng = 659.7949 Temp = 304.6067
	+PotEng = -3983.1988 E_bond = 0.7935 E_angle = 3.4385
	+E_dihed = 0.1116 E_impro = 0.0000 E_vdwl = 766.9427
	+E_coul = 14756.5138 E_long = -19510.9989 Press = 232.2734
	+Volume = 11078.9119
	+SHAKE stats (type/ave/delta) on step 2380000
	+ 2 1.08992 7.64164e-07
	+ 4 0.944928 0
	+ 5 0.999925 5.78322e-06
	+ 6 109.47 0.000703636
	+---------------- Step 2380000 ----- CPU = 7849.5714 (sec) ----------------
	+TotEng = -3388.8570 KinEng = 631.5964 Temp = 291.5883
	+PotEng = -4020.4534 E_bond = 0.1151 E_angle = 7.2266
	+E_dihed = 0.2337 E_impro = 0.0000 E_vdwl = 810.2263
	+E_coul = 14673.2970 E_long = -19511.5521 Press = 571.1572
	+Volume = 10921.6045
	+SHAKE stats (type/ave/delta) on step 2385000
	+ 2 1.09002 6.24492e-07
	+ 4 0.945016 0
	+ 5 1.00002 4.97756e-06
	+ 6 109.47 0.000448533
	+---------------- Step 2385000 ----- CPU = 7864.7464 (sec) ----------------
	+TotEng = -3380.3285 KinEng = 629.1012 Temp = 290.4363
	+PotEng = -4009.4297 E_bond = 0.2561 E_angle = 5.9776
	+E_dihed = 0.9036 E_impro = 0.0000 E_vdwl = 781.4969
	+E_coul = 14716.1986 E_long = -19514.2625 Press = 82.4451
	+Volume = 10929.3402
	+SHAKE stats (type/ave/delta) on step 2390000
	+ 2 1.09003 2.14587e-06
	+ 4 0.945026 0
	+ 5 1.00003 8.09459e-06
	+ 6 109.47 0.000694253
	+---------------- Step 2390000 ----- CPU = 7880.2377 (sec) ----------------
	+TotEng = -3316.0124 KinEng = 672.8948 Temp = 310.6545
	+PotEng = -3988.9072 E_bond = 0.1803 E_angle = 5.4365
	+E_dihed = 0.2854 E_impro = 0.0000 E_vdwl = 831.9342
	+E_coul = 14687.6139 E_long = -19514.3574 Press = 1164.0252
	+Volume = 11064.3018
	+SHAKE stats (type/ave/delta) on step 2395000
	+ 2 1.0899 2.21582e-07
	+ 4 0.944916 0
	+ 5 0.999912 4.3312e-06
	+ 6 109.47 0.000350865
	+---------------- Step 2395000 ----- CPU = 7895.4394 (sec) ----------------
	+TotEng = -3372.4318 KinEng = 632.2362 Temp = 291.8837
	+PotEng = -4004.6680 E_bond = 0.3651 E_angle = 3.2349
	+E_dihed = 1.1200 E_impro = 0.0000 E_vdwl = 749.5128
	+E_coul = 14751.6928 E_long = -19510.5937 Press = -859.8524
	+Volume = 11286.3160
	+SHAKE stats (type/ave/delta) on step 2400000
	+ 2 1.09006 1.63263e-06
	+ 4 0.945049 0
	+ 5 1.00005 6.99652e-06
	+ 6 109.47 0.000551527
	+---------------- Step 2400000 ----- CPU = 7911.1693 (sec) ----------------
	+TotEng = -3432.7804 KinEng = 614.3235 Temp = 283.6139
	+PotEng = -4047.1039 E_bond = 2.3070 E_angle = 2.1689
	+E_dihed = 0.4588 E_impro = 0.0000 E_vdwl = 737.9489
	+E_coul = 14721.4518 E_long = -19511.4393 Press = -725.3280
	+Volume = 10965.0593
	+SHAKE stats (type/ave/delta) on step 2405000
	+ 2 1.08992 1.67244e-06
	+ 4 0.944934 0
	+ 5 0.999932 1.04096e-05
	+ 6 109.47 0.000904696
	+---------------- Step 2405000 ----- CPU = 7928.0180 (sec) ----------------
	+TotEng = -3348.6223 KinEng = 656.9904 Temp = 303.3119
	+PotEng = -4005.6127 E_bond = 0.4604 E_angle = 4.8098
	+E_dihed = 0.4553 E_impro = 0.0000 E_vdwl = 749.7900
	+E_coul = 14751.6442 E_long = -19512.7725 Press = -333.2014
	+Volume = 10917.7040
	+SHAKE stats (type/ave/delta) on step 2410000
	+ 2 1.08993 1.49739e-06
	+ 4 0.944937 0
	+ 5 0.999934 5.9177e-06
	+ 6 109.47 0.00045783
	+---------------- Step 2410000 ----- CPU = 7944.7302 (sec) ----------------
	+TotEng = -3362.4090 KinEng = 667.8057 Temp = 308.3050
	+PotEng = -4030.2147 E_bond = 1.1105 E_angle = 5.5827
	+E_dihed = 0.2283 E_impro = 0.0000 E_vdwl = 747.5708
	+E_coul = 14729.0757 E_long = -19513.7828 Press = -270.8462
	+Volume = 10827.0818
	+SHAKE stats (type/ave/delta) on step 2415000
	+ 2 1.0901 1.60651e-06
	+ 4 0.945091 0
	+ 5 1.0001 1.18409e-05
	+ 6 109.47 0.000792685
	+---------------- Step 2415000 ----- CPU = 7961.4345 (sec) ----------------
	+TotEng = -3345.8306 KinEng = 667.5893 Temp = 308.2051
	+PotEng = -4013.4199 E_bond = 1.1733 E_angle = 4.3072
	+E_dihed = 0.1475 E_impro = 0.0000 E_vdwl = 741.0729
	+E_coul = 14752.0192 E_long = -19512.1400 Press = -567.9530
	+Volume = 10976.2561
	+SHAKE stats (type/ave/delta) on step 2420000
	+ 2 1.09007 2.63366e-07
	+ 4 0.945064 0
	+ 5 1.00007 5.40119e-06
	+ 6 109.47 0.000357236
	+---------------- Step 2420000 ----- CPU = 7978.0479 (sec) ----------------
	+TotEng = -3362.1797 KinEng = 645.6956 Temp = 298.0975
	+PotEng = -4007.8754 E_bond = 0.0501 E_angle = 3.5793
	+E_dihed = 0.4507 E_impro = 0.0000 E_vdwl = 805.0945
	+E_coul = 14694.7537 E_long = -19511.8037 Press = 688.3778
	+Volume = 10908.3348
	+SHAKE stats (type/ave/delta) on step 2425000
	+ 2 1.09012 9.79231e-08
	+ 4 0.945108 0
	+ 5 1.00012 3.3352e-06
	+ 6 109.47 0.000368694
	+---------------- Step 2425000 ----- CPU = 7995.2433 (sec) ----------------
	+TotEng = -3366.4605 KinEng = 635.8621 Temp = 293.5577
	+PotEng = -4002.3227 E_bond = 0.1061 E_angle = 3.5977
	+E_dihed = 1.1273 E_impro = 0.0000 E_vdwl = 786.6073
	+E_coul = 14717.1627 E_long = -19510.9237 Press = 284.1108
	+Volume = 10882.1481
	+SHAKE stats (type/ave/delta) on step 2430000
	+ 2 1.09004 1.93926e-06
	+ 4 0.945036 0
	+ 5 1.00004 6.08662e-06
	+ 6 109.47 0.000510297
	+---------------- Step 2430000 ----- CPU = 8012.6214 (sec) ----------------
	+TotEng = -3366.6830 KinEng = 621.4523 Temp = 286.9051
	+PotEng = -3988.1353 E_bond = 2.0405 E_angle = 2.6133
	+E_dihed = 0.5686 E_impro = 0.0000 E_vdwl = 760.9360
	+E_coul = 14757.5671 E_long = -19511.8608 Press = -351.7155
	+Volume = 10953.7842
	+SHAKE stats (type/ave/delta) on step 2435000
	+ 2 1.08995 2.68157e-06
	+ 4 0.944958 0
	+ 5 0.999957 6.91952e-06
	+ 6 109.47 0.000832026
	+---------------- Step 2435000 ----- CPU = 8029.8833 (sec) ----------------
	+TotEng = -3362.9025 KinEng = 655.6318 Temp = 302.6847
	+PotEng = -4018.5342 E_bond = 0.3322 E_angle = 4.5969
	+E_dihed = 1.8394 E_impro = 0.0000 E_vdwl = 793.6436
	+E_coul = 14694.0334 E_long = -19512.9797 Press = 285.5034
	+Volume = 10989.7902
	+SHAKE stats (type/ave/delta) on step 2440000
	+ 2 1.08999 1.2868e-06
	+ 4 0.944989 0
	+ 5 0.999989 8.02105e-06
	+ 6 109.47 0.000782924
	+---------------- Step 2440000 ----- CPU = 8047.1029 (sec) ----------------
	+TotEng = -3319.8497 KinEng = 678.0402 Temp = 313.0299
	+PotEng = -3997.8899 E_bond = 0.1328 E_angle = 3.1599
	+E_dihed = 0.5884 E_impro = 0.0000 E_vdwl = 791.6143
	+E_coul = 14718.5283 E_long = -19511.9135 Press = -17.8912
	+Volume = 11245.9545
	+SHAKE stats (type/ave/delta) on step 2445000
	+ 2 1.09001 1.14245e-07
	+ 4 0.945009 0
	+ 5 1.00001 3.90532e-06
	+ 6 109.47 0.00036211
	+---------------- Step 2445000 ----- CPU = 8064.3811 (sec) ----------------
	+TotEng = -3390.1568 KinEng = 661.4850 Temp = 305.3869
	+PotEng = -4051.6418 E_bond = 1.0695 E_angle = 2.2572
	+E_dihed = 0.9502 E_impro = 0.0000 E_vdwl = 779.1705
	+E_coul = 14676.5827 E_long = -19511.6720 Press = -311.6090
	+Volume = 10892.4263
	+SHAKE stats (type/ave/delta) on step 2450000
	+ 2 1.09005 1.09593e-06
	+ 4 0.945045 0
	+ 5 1.00005 5.78459e-06
	+ 6 109.47 0.00044433
	+---------------- Step 2450000 ----- CPU = 8081.5269 (sec) ----------------
	+TotEng = -3396.7302 KinEng = 597.1958 Temp = 275.7066
	+PotEng = -3993.9260 E_bond = 0.2908 E_angle = 4.3531
	+E_dihed = 0.9276 E_impro = 0.0000 E_vdwl = 738.7807
	+E_coul = 14773.6416 E_long = -19511.9198 Press = -563.0310
	+Volume = 11016.0470
	+SHAKE stats (type/ave/delta) on step 2455000
	+ 2 1.09004 4.00279e-06
	+ 4 0.945033 0
	+ 5 1.00003 9.21636e-06
	+ 6 109.47 0.00104712
	+---------------- Step 2455000 ----- CPU = 8098.2557 (sec) ----------------
	+TotEng = -3376.4176 KinEng = 638.2912 Temp = 294.6791
	+PotEng = -4014.7088 E_bond = 0.5810 E_angle = 2.8848
	+E_dihed = 1.4788 E_impro = 0.0000 E_vdwl = 800.1760
	+E_coul = 14691.3438 E_long = -19511.1732 Press = 316.9603
	+Volume = 11124.1550
	+SHAKE stats (type/ave/delta) on step 2460000
	+ 2 1.09008 1.94579e-06
	+ 4 0.945069 0
	+ 5 1.00007 9.13087e-06
	+ 6 109.47 0.000666893
	+---------------- Step 2460000 ----- CPU = 8115.2080 (sec) ----------------
	+TotEng = -3370.9639 KinEng = 637.6678 Temp = 294.3913
	+PotEng = -4008.6316 E_bond = 0.2638 E_angle = 3.3350
	+E_dihed = 0.3125 E_impro = 0.0000 E_vdwl = 774.3136
	+E_coul = 14725.1035 E_long = -19511.9600 Press = 117.6711
	+Volume = 11059.8670
	+SHAKE stats (type/ave/delta) on step 2465000
	+ 2 1.08991 1.95549e-06
	+ 4 0.944925 0
	+ 5 0.999922 1.02331e-05
	+ 6 109.47 0.00132836
	+---------------- Step 2465000 ----- CPU = 8132.3133 (sec) ----------------
	+TotEng = -3366.8485 KinEng = 647.0079 Temp = 298.7033
	+PotEng = -4013.8564 E_bond = 1.1491 E_angle = 4.0375
	+E_dihed = 1.3499 E_impro = 0.0000 E_vdwl = 801.2999
	+E_coul = 14690.4133 E_long = -19512.1062 Press = 614.5505
	+Volume = 10728.2922
	+SHAKE stats (type/ave/delta) on step 2470000
	+ 2 1.08995 1.44445e-06
	+ 4 0.944952 0
	+ 5 0.99995 7.35068e-06
	+ 6 109.47 0.000682224
	+---------------- Step 2470000 ----- CPU = 8149.4243 (sec) ----------------
	+TotEng = -3375.8772 KinEng = 623.0154 Temp = 287.6267
	+PotEng = -3998.8926 E_bond = 0.2181 E_angle = 2.7979
	+E_dihed = 0.7096 E_impro = 0.0000 E_vdwl = 731.9710
	+E_coul = 14777.9898 E_long = -19512.5788 Press = -566.8376
	+Volume = 10738.6902
	+SHAKE stats (type/ave/delta) on step 2475000
	+ 2 1.08989 3.74968e-07
	+ 4 0.944909 0
	+ 5 0.999904 4.47089e-06
	+ 6 109.47 0.000383876
	+---------------- Step 2475000 ----- CPU = 8166.5004 (sec) ----------------
	+TotEng = -3292.9305 KinEng = 684.7539 Temp = 316.1295
	+PotEng = -3977.6843 E_bond = 0.0105 E_angle = 6.7287
	+E_dihed = 1.3178 E_impro = 0.0000 E_vdwl = 780.7382
	+E_coul = 14747.1056 E_long = -19513.5851 Press = 727.4152
	+Volume = 10784.7593
	+SHAKE stats (type/ave/delta) on step 2480000
	+ 2 1.08998 3.73106e-07
	+ 4 0.944986 0
	+ 5 0.999986 4.70214e-06
	+ 6 109.47 0.000383575
	+---------------- Step 2480000 ----- CPU = 8183.1388 (sec) ----------------
	+TotEng = -3350.4274 KinEng = 652.5035 Temp = 301.2405
	+PotEng = -4002.9309 E_bond = 1.9015 E_angle = 3.0163
	+E_dihed = 0.2524 E_impro = 0.0000 E_vdwl = 767.5293
	+E_coul = 14738.9808 E_long = -19514.6112 Press = -395.6791
	+Volume = 11248.6992
	+SHAKE stats (type/ave/delta) on step 2485000
	+ 2 1.09004 3.71562e-06
	+ 4 0.945038 0
	+ 5 1.00004 1.23622e-05
	+ 6 109.47 0.00105067
	+---------------- Step 2485000 ----- CPU = 8199.9814 (sec) ----------------
	+TotEng = -3380.5684 KinEng = 649.2651 Temp = 299.7454
	+PotEng = -4029.8335 E_bond = 0.0238 E_angle = 8.2512
	+E_dihed = 0.3770 E_impro = 0.0000 E_vdwl = 782.0012
	+E_coul = 14689.0086 E_long = -19509.4954 Press = 408.8764
	+Volume = 10606.7760
	+SHAKE stats (type/ave/delta) on step 2490000
	+ 2 1.09003 1.64952e-06
	+ 4 0.94503 0
	+ 5 1.00003 4.7441e-06
	+ 6 109.47 0.000412265
	+---------------- Step 2490000 ----- CPU = 8216.6657 (sec) ----------------
	+TotEng = -3341.5162 KinEng = 635.5155 Temp = 293.3976
	+PotEng = -3977.0317 E_bond = 1.2544 E_angle = 2.9422
	+E_dihed = 0.8958 E_impro = 0.0000 E_vdwl = 731.7283
	+E_coul = 14798.2964 E_long = -19512.1489 Press = -576.9018
	+Volume = 11011.1773
	+SHAKE stats (type/ave/delta) on step 2495000
	+ 2 1.09002 4.36315e-07
	+ 4 0.945014 0
	+ 5 1.00002 3.59312e-06
	+ 6 109.47 0.000376437
	+---------------- Step 2495000 ----- CPU = 8233.7625 (sec) ----------------
	+TotEng = -3334.9487 KinEng = 628.4278 Temp = 290.1255
	+PotEng = -3963.3764 E_bond = 0.2841 E_angle = 7.7271
	+E_dihed = 0.8288 E_impro = 0.0000 E_vdwl = 769.7780
	+E_coul = 14768.5726 E_long = -19510.5671 Press = -260.7552
	+Volume = 11198.0001
	+SHAKE stats (type/ave/delta) on step 2500000
	+ 2 1.09009 2.55328e-07
	+ 4 0.945075 0
	+ 5 1.00008 3.89337e-06
	+ 6 109.47 0.000390604
	+---------------- Step 2500000 ----- CPU = 8250.4717 (sec) ----------------
	+TotEng = -3343.5390 KinEng = 654.0969 Temp = 301.9761
	+PotEng = -3997.6359 E_bond = 0.6641 E_angle = 2.7762
	+E_dihed = 0.4874 E_impro = 0.0000 E_vdwl = 740.9643
	+E_coul = 14767.2750 E_long = -19509.8030 Press = -367.9831
	+Volume = 10840.7313
	+Loop time of 8250.47 on 6 procs for 2500000 steps with 1090 atoms
	+
	+Pair time (%) = 4671.19 (56.6173)
	+Bond time (%) = 13.5745 (0.16453)
	+Kspce time (%) = 1265.29 (15.336)
	+Neigh time (%) = 689.069 (8.35188)
	+Comm time (%) = 581.819 (7.05194)
	+Outpt time (%) = 0.104042 (0.00126105)
	+Other time (%) = 1029.42 (12.4771)
	+
	+Nlocal: 181.667 ave 196 max 170 min
	+Histogram: 1 1 1 0 0 1 1 0 0 1
	+Nghost: 4924.67 ave 4990 max 4854 min
	+Histogram: 1 1 0 0 0 1 1 1 0 1
	+Neighs: 66098.7 ave 70380 max 62265 min
	+Histogram: 1 0 1 1 1 0 0 0 1 1
	+
	+Total # of neighbors = 396592
	+Ave neighs/atom = 363.846
	+Ave special neighs/atom = 2.05872
	+Neighbor list builds = 206217
	+Dangerous builds = 32815
	+
	+write_restart restart.*.lmp
	+PPPM initialization ...
	+ G vector (1/distance) = 0.26783
	+ grid = 12 12 12
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0257669
	+ estimated relative force accuracy = 7.75963e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 2717 288
	+write_data data.*.lmp
	+PPPM initialization ...
	+ G vector (1/distance) = 0.26783
	+ grid = 12 12 12
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0257669
	+ estimated relative force accuracy = 7.75963e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 2717 288
	diff --git a/examples/USER/fep/CC-CO/fdti10/fdti10.lmp b/examples/USER/fep/CC-CO/fdti10/fdti10.lmp
	new file mode 100644
	index 000000000..ed0cb2974
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/fdti10/fdti10.lmp
	@@ -0,0 +1,22 @@
	+# Time-averaged data for fix fFEP
	+# TimeStep c_cFEP[1] c_cFEP[2]
	+125000 0.0632017 0.899723
	+250000 0.0561376 0.910429
	+375000 0.0471384 0.924277
	+500000 0.0349153 0.943416
	+625000 0.0244399 0.960071
	+750000 0.019451 0.968073
	+875000 0.0134728 0.977767
	+1000000 0.011723 0.980628
	+1125000 0.00945656 0.984351
	+1250000 0.00790634 0.986905
	+1375000 0.00564311 0.990642
	+1500000 0.00376572 0.993753
	+1625000 0.00238483 0.996053
	+1750000 0.00085649 0.9986
	+1875000 -0.000515888 1.0009
	+2000000 -0.00151569 1.00257
	+2125000 -0.00325174 1.00549
	+2250000 -0.00472612 1.00798
	+2375000 -0.00578231 1.00976
	+2500000 -0.00729864 1.01233
	diff --git a/examples/USER/fep/CC-CO/fdti10/in.fdti10.lmp b/examples/USER/fep/CC-CO/fdti10/in.fdti10.lmp
	new file mode 100644
	index 000000000..13d710b50
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/fdti10/in.fdti10.lmp
	@@ -0,0 +1,142 @@
	+# created by fftool
	+
	+units real
	+boundary p p p
	+
	+atom_style full
	+bond_style harmonic
	+angle_style harmonic
	+dihedral_style opls
	+special_bonds lj/coul 0.0 0.0 0.5
	+
	+read_data data.1.lmp
	+# read_restart restart.*.lmp
	+# reset_timestep 0
	+
	+pair_style hybrid lj/cut/coul/long 10.0 10.0 &
	+ lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
	+pair_modify tail no
	+kspace_style pppm 1.0e-4
	+
	+pair_coeff 1 1 none # CO-C CO-C
	+pair_coeff 1 2 none # CO-C CD-
	+pair_coeff 1 3 none # CO-C HD-
	+pair_coeff 1 4 none # CO-C H1-H
	+pair_coeff 1 5 none # CO-C OH-D
	+pair_coeff 1 6 none # CO-C HO-D
	+pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # CO-C Hw
	+pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # CO-C Ow
	+pair_coeff 2 2 none # CD- CD-
	+pair_coeff 2 3 none # CD- HD-
	+pair_coeff 2 4 none # CD- H1-H
	+pair_coeff 2 5 none # CD- OH-D
	+pair_coeff 2 6 none # CD- HO-D
	+pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # CD- Hw
	+pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 0.0 # CD- Ow
	+pair_coeff 3 3 none # HD- HD-
	+pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 0.0 # HD- H1-H
	+pair_coeff 3 5 none # HD- OH-D
	+pair_coeff 3 6 none # HD- HO-D
	+pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HD- Hw
	+pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 0.0 # HD- Ow
	+pair_coeff 4 4 none # H1-H H1-H
	+pair_coeff 4 5 none # H1-H OH-D
	+pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H1-H HO-D
	+pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H1-H Hw
	+pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H1-H Ow
	+pair_coeff 5 5 none # OH-D OH-D
	+pair_coeff 5 6 none # OH-D HO-D
	+pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # OH-D Hw
	+pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 1.0 # OH-D Ow
	+pair_coeff 6 6 none # HO-D HO-D
	+pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # HO-D Hw
	+pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 1.0 # HO-D Ow
	+pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
	+pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow
	+pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow
	+
	+variable nsteps equal 2500000
	+variable nprint equal ${nsteps}/500
	+variable ndump equal ${nsteps}/100
	+# variable nrestart equal ${nsteps}/10
	+
	+variable temp equal 300.0
	+variable press equal 1.0
	+
	+neighbor 2.0 bin
	+
	+timestep 2.0
	+
	+velocity all create ${temp} 12345
	+
	+thermo_style multi
	+thermo ${nprint}
	+
	+fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
	+
	+fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
	+
	+run 250000
	+reset_timestep 0
	+
	+
	+variable lambda equal ramp(1.0,0.0)
	+variable minusl equal 1.0-v_lambda
	+variable q1 equal 0.145v_lambda-0.180(1.0-v_lambda)
	+variable q2 equal -0.180*(1.0-v_lambda)
	+variable q3 equal 0.060*(1.0-v_lambda)
	+variable q4 equal 0.040v_lambda+0.060(1.0-v_lambda)
	+variable q5 equal -0.683*v_lambda
	+variable q6 equal 0.418*v_lambda
	+
	+fix fADAPT all adapt/fep 125000 &
	+ pair lj/cut/coul/long/soft lambda 23 78 v_minusl &
	+ pair lj/cut/coul/long/soft lambda 3 4 v_minusl &
	+ pair lj/cut/coul/long/soft lambda 4 6 v_lambda &
	+ pair lj/cut/coul/long/soft lambda 56 78 v_lambda &
	+ atom charge 1 v_q1 &
	+ atom charge 2 v_q2 &
	+ atom charge 3 v_q3 &
	+ atom charge 4 v_q4 &
	+ atom charge 5 v_q5 &
	+ atom charge 6 v_q6 &
	+ after yes
	+
	+variable dlambda equal -0.002
	+variable minusdl equal 0.002
	+variable dq1 equal 0.145v_dlambda+0.180v_dlambda
	+variable dq2 equal 0.180*v_dlambda
	+variable dq3 equal -0.060*v_dlambda
	+variable dq4 equal 0.040v_dlambda-0.060v_dlambda
	+variable dq5 equal -0.683*v_dlambda
	+variable dq6 equal 0.418*v_dlambda
	+
	+compute cFEP all fep ${temp} &
	+ pair lj/cut/coul/long/soft lambda 23 78 v_minusdl &
	+ pair lj/cut/coul/long/soft lambda 3 4 v_minusdl &
	+ pair lj/cut/coul/long/soft lambda 4 6 v_dlambda &
	+ pair lj/cut/coul/long/soft lambda 56 78 v_dlambda &
	+ atom charge 1 v_dq1 &
	+ atom charge 2 v_dq2 &
	+ atom charge 3 v_dq3 &
	+ atom charge 4 v_dq4 &
	+ atom charge 5 v_dq5 &
	+ atom charge 6 v_dq6
	+
	+fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fdti10.lmp
	+
	+# compute cRDF all rdf 100 1 1
	+# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
	+
	+compute cMSD all msd
	+fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+
	+dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	+dump_modify dCONF element C C H H O H H O
	+
	+# restart ${nrestart} restart.*.lmp
	+
	+run ${nsteps}
	+
	+write_restart restart.*.lmp
	+write_data data.*.lmp
	diff --git a/examples/USER/fep/CC-CO/fdti10/log.lammps b/examples/USER/fep/CC-CO/fdti10/log.lammps
	new file mode 100644
	index 000000000..bc6b821e3
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/fdti10/log.lammps
	@@ -0,0 +1,6321 @@
	+LAMMPS (12 Apr 2014)
	+# created by fftool
	+
	+units real
	+boundary p p p
	+
	+atom_style full
	+bond_style harmonic
	+angle_style harmonic
	+dihedral_style opls
	+special_bonds lj/coul 0.0 0.0 0.5
	+
	+read_data data.1.lmp
	+ orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
	+ 1 by 2 by 3 MPI processor grid
	+ reading atoms ...
	+ 1090 atoms
	+ scanning bonds ...
	+ 1 = max bonds/atom
	+ scanning angles ...
	+ 10 = max angles/atom
	+ scanning dihedrals ...
	+ 12 = max dihedrals/atom
	+ reading bonds ...
	+ 729 bonds
	+ reading angles ...
	+ 377 angles
	+ reading dihedrals ...
	+ 16 dihedrals
	+ 5 = max # of 1-2 neighbors
	+ 4 = max # of 1-3 neighbors
	+ 8 = max # of 1-4 neighbors
	+ 9 = max # of special neighbors
	+# read_restart restart.*.lmp
	+# reset_timestep 0
	+
	+pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
	+pair_modify tail no
	+kspace_style pppm 1.0e-4
	+
	+pair_coeff 1 1 none # CO-C CO-C
	+pair_coeff 1 2 none # CO-C CD-
	+pair_coeff 1 3 none # CO-C HD-
	+pair_coeff 1 4 none # CO-C H1-H
	+pair_coeff 1 5 none # CO-C OH-D
	+pair_coeff 1 6 none # CO-C HO-D
	+pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # CO-C Hw
	+pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # CO-C Ow
	+pair_coeff 2 2 none # CD- CD-
	+pair_coeff 2 3 none # CD- HD-
	+pair_coeff 2 4 none # CD- H1-H
	+pair_coeff 2 5 none # CD- OH-D
	+pair_coeff 2 6 none # CD- HO-D
	+pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # CD- Hw
	+pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 0.0 # CD- Ow
	+pair_coeff 3 3 none # HD- HD-
	+pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 0.0 # HD- H1-H
	+pair_coeff 3 5 none # HD- OH-D
	+pair_coeff 3 6 none # HD- HO-D
	+pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HD- Hw
	+pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 0.0 # HD- Ow
	+pair_coeff 4 4 none # H1-H H1-H
	+pair_coeff 4 5 none # H1-H OH-D
	+pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H1-H HO-D
	+pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H1-H Hw
	+pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H1-H Ow
	+pair_coeff 5 5 none # OH-D OH-D
	+pair_coeff 5 6 none # OH-D HO-D
	+pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # OH-D Hw
	+pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 1.0 # OH-D Ow
	+pair_coeff 6 6 none # HO-D HO-D
	+pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # HO-D Hw
	+pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 1.0 # HO-D Ow
	+pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
	+pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow
	+pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow
	+
	+variable nsteps equal 2500000
	+variable nprint equal ${nsteps}/500
	+variable nprint equal 2500000/500
	+variable ndump equal ${nsteps}/100
	+variable ndump equal 2500000/100
	+# variable nrestart equal ${nsteps}/10
	+
	+variable temp equal 300.0
	+variable press equal 1.0
	+
	+neighbor 2.0 bin
	+
	+timestep 2.0
	+
	+velocity all create ${temp} 12345
	+velocity all create 300 12345
	+
	+thermo_style multi
	+thermo ${nprint}
	+thermo 5000
	+
	+fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
	+fix fSHAKE all shake 0.0001 20 5000 b 2 4 5 a 6
	+ 1 = # of size 2 clusters
	+ 0 = # of size 3 clusters
	+ 2 = # of size 4 clusters
	+ 360 = # of frozen angles
	+
	+fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
	+fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500
	+fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500
	+fix fNPT all npt temp 300 300 100 iso 1 ${press} 500
	+fix fNPT all npt temp 300 300 100 iso 1 1 500
	+
	+run 250000
	+PPPM initialization ...
	+ G vector (1/distance) = 0.270213
	+ grid = 15 15 15
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0169285
	+ estimated relative force accuracy = 5.09797e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 3696 675
	+SHAKE stats (type/ave/delta) on step 0
	+ 2 1.09 4.99625e-06
	+ 4 0.945001 0
	+ 5 1 1.58341e-05
	+ 6 109.47 0.0012593
	+Memory usage per processor = 8.7571 Mbytes
	+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	+TotEng = 707.2365 KinEng = 973.8306 Temp = 449.5872
	+PotEng = -266.5942 E_bond = 0.0000 E_angle = 0.3094
	+E_dihed = 0.0001 E_impro = 0.0000 E_vdwl = -192.3381
	+E_coul = 19401.7505 E_long = -19476.3160 Press = 2836.9382
	+Volume = 19438.0383
	+SHAKE stats (type/ave/delta) on step 5000
	+ 2 1.09004 1.14114e-07
	+ 4 0.945034 0
	+ 5 1.00004 4.56853e-06
	+ 6 109.47 0.000374186
	+---------------- Step 5000 ----- CPU = 16.7965 (sec) ----------------
	+TotEng = -3370.5433 KinEng = 681.7651 Temp = 314.7496
	+PotEng = -4052.3083 E_bond = 0.0580 E_angle = 1.9392
	+E_dihed = 0.9375 E_impro = 0.0000 E_vdwl = 774.2160
	+E_coul = 14848.6798 E_long = -19678.1389 Press = 238.7204
	+Volume = 10912.0286
	+SHAKE stats (type/ave/delta) on step 10000
	+ 2 1.09001 1.37824e-06
	+ 4 0.945008 0
	+ 5 1.00001 5.50137e-06
	+ 6 109.47 0.000541084
	+---------------- Step 10000 ----- CPU = 34.2396 (sec) ----------------
	+TotEng = -3353.6198 KinEng = 665.2337 Temp = 307.1176
	+PotEng = -4018.8535 E_bond = 0.7572 E_angle = 2.1829
	+E_dihed = 2.4095 E_impro = 0.0000 E_vdwl = 795.8629
	+E_coul = 14859.5486 E_long = -19679.6146 Press = 877.3928
	+Volume = 10808.1035
	+SHAKE stats (type/ave/delta) on step 15000
	+ 2 1.09004 2.04066e-06
	+ 4 0.945034 0
	+ 5 1.00004 7.55143e-06
	+ 6 109.47 0.00056449
	+---------------- Step 15000 ----- CPU = 51.7257 (sec) ----------------
	+TotEng = -3370.0796 KinEng = 658.0987 Temp = 303.8236
	+PotEng = -4028.1784 E_bond = 0.3944 E_angle = 1.5020
	+E_dihed = 0.2649 E_impro = 0.0000 E_vdwl = 766.9618
	+E_coul = 14881.9880 E_long = -19679.2895 Press = 167.1445
	+Volume = 10924.5987
	+SHAKE stats (type/ave/delta) on step 20000
	+ 2 1.08997 1.17664e-07
	+ 4 0.944976 0
	+ 5 0.999976 4.90604e-06
	+ 6 109.47 0.000396653
	+---------------- Step 20000 ----- CPU = 69.3604 (sec) ----------------
	+TotEng = -3401.0695 KinEng = 623.3932 Temp = 287.8011
	+PotEng = -4024.4627 E_bond = 0.2185 E_angle = 3.5054
	+E_dihed = 0.0830 E_impro = 0.0000 E_vdwl = 748.2341
	+E_coul = 14902.0667 E_long = -19678.5704 Press = -524.4047
	+Volume = 11134.1884
	+SHAKE stats (type/ave/delta) on step 25000
	+ 2 1.09007 3.25829e-07
	+ 4 0.945061 0
	+ 5 1.00007 5.56446e-06
	+ 6 109.47 0.000403311
	+---------------- Step 25000 ----- CPU = 86.8277 (sec) ----------------
	+TotEng = -3330.5598 KinEng = 657.7085 Temp = 303.6434
	+PotEng = -3988.2683 E_bond = 0.1684 E_angle = 1.5001
	+E_dihed = 0.7703 E_impro = 0.0000 E_vdwl = 758.2467
	+E_coul = 14930.0586 E_long = -19679.0123 Press = 235.5551
	+Volume = 10909.6977
	+SHAKE stats (type/ave/delta) on step 30000
	+ 2 1.09005 5.07508e-07
	+ 4 0.945047 0
	+ 5 1.00005 6.3311e-06
	+ 6 109.47 0.000580825
	+---------------- Step 30000 ----- CPU = 104.2263 (sec) ----------------
	+TotEng = -3361.2586 KinEng = 685.7544 Temp = 316.5913
	+PotEng = -4047.0129 E_bond = 1.1723 E_angle = 2.7444
	+E_dihed = 0.9695 E_impro = 0.0000 E_vdwl = 722.3287
	+E_coul = 14903.8865 E_long = -19678.1144 Press = -771.0808
	+Volume = 10977.6640
	+SHAKE stats (type/ave/delta) on step 35000
	+ 2 1.08995 3.077e-06
	+ 4 0.944951 0
	+ 5 0.99995 1.92791e-05
	+ 6 109.47 0.00167988
	+---------------- Step 35000 ----- CPU = 121.6945 (sec) ----------------
	+TotEng = -3405.6938 KinEng = 676.9836 Temp = 312.5421
	+PotEng = -4082.6774 E_bond = 0.3970 E_angle = 3.6982
	+E_dihed = 0.1596 E_impro = 0.0000 E_vdwl = 770.8501
	+E_coul = 14818.3915 E_long = -19676.1738 Press = -565.7203
	+Volume = 11128.4329
	+SHAKE stats (type/ave/delta) on step 40000
	+ 2 1.09005 1.69232e-07
	+ 4 0.945045 0
	+ 5 1.00005 4.55912e-06
	+ 6 109.47 0.000448454
	+---------------- Step 40000 ----- CPU = 139.1039 (sec) ----------------
	+TotEng = -3436.3604 KinEng = 642.0759 Temp = 296.4263
	+PotEng = -4078.4362 E_bond = 0.0920 E_angle = 2.5422
	+E_dihed = 0.2410 E_impro = 0.0000 E_vdwl = 810.5892
	+E_coul = 14786.3204 E_long = -19678.2211 Press = 529.1474
	+Volume = 10888.8417
	+SHAKE stats (type/ave/delta) on step 45000
	+ 2 1.08987 3.62556e-06
	+ 4 0.944885 0
	+ 5 0.999879 1.17496e-05
	+ 6 109.47 0.0014101
	+---------------- Step 45000 ----- CPU = 156.9204 (sec) ----------------
	+TotEng = -3416.3816 KinEng = 635.7347 Temp = 293.4988
	+PotEng = -4052.1163 E_bond = 0.2405 E_angle = 3.9894
	+E_dihed = 0.7364 E_impro = 0.0000 E_vdwl = 849.6695
	+E_coul = 14771.5891 E_long = -19678.3412 Press = 1457.7171
	+Volume = 10940.4680
	+SHAKE stats (type/ave/delta) on step 50000
	+ 2 1.08993 1.62991e-06
	+ 4 0.944937 0
	+ 5 0.999934 7.55404e-06
	+ 6 109.47 0.000657302
	+---------------- Step 50000 ----- CPU = 174.7221 (sec) ----------------
	+TotEng = -3380.3963 KinEng = 659.9989 Temp = 304.7009
	+PotEng = -4040.3952 E_bond = 0.4936 E_angle = 5.7515
	+E_dihed = 0.1752 E_impro = 0.0000 E_vdwl = 780.9137
	+E_coul = 14850.8056 E_long = -19678.5349 Press = 402.7908
	+Volume = 10892.6818
	+SHAKE stats (type/ave/delta) on step 55000
	+ 2 1.09001 4.71298e-07
	+ 4 0.945008 0
	+ 5 1.00001 5.18491e-06
	+ 6 109.47 0.000575356
	+---------------- Step 55000 ----- CPU = 192.8202 (sec) ----------------
	+TotEng = -3326.1940 KinEng = 672.5077 Temp = 310.4758
	+PotEng = -3998.7017 E_bond = 0.5501 E_angle = 4.3579
	+E_dihed = 0.3021 E_impro = 0.0000 E_vdwl = 771.9676
	+E_coul = 14903.2938 E_long = -19679.1731 Press = 516.9554
	+Volume = 10822.4659
	+SHAKE stats (type/ave/delta) on step 60000
	+ 2 1.08988 6.17482e-07
	+ 4 0.944901 0
	+ 5 0.999894 4.42888e-06
	+ 6 109.47 0.000491596
	+---------------- Step 60000 ----- CPU = 210.0005 (sec) ----------------
	+TotEng = -3353.1872 KinEng = 691.6196 Temp = 319.2991
	+PotEng = -4044.8068 E_bond = 0.3393 E_angle = 2.3943
	+E_dihed = 0.0470 E_impro = 0.0000 E_vdwl = 751.1859
	+E_coul = 14879.9458 E_long = -19678.7192 Press = -512.3628
	+Volume = 11040.3273
	+SHAKE stats (type/ave/delta) on step 65000
	+ 2 1.09016 1.11793e-06
	+ 4 0.945139 0
	+ 5 1.00015 4.97862e-06
	+ 6 109.47 0.000419115
	+---------------- Step 65000 ----- CPU = 227.4557 (sec) ----------------
	+TotEng = -3332.8908 KinEng = 661.0783 Temp = 305.1992
	+PotEng = -3993.9691 E_bond = 0.7158 E_angle = 4.0135
	+E_dihed = 2.1156 E_impro = 0.0000 E_vdwl = 742.7205
	+E_coul = 14935.2639 E_long = -19678.7983 Press = 108.9533
	+Volume = 10914.8178
	+SHAKE stats (type/ave/delta) on step 70000
	+ 2 1.09002 1.74316e-06
	+ 4 0.945019 0
	+ 5 1.00002 6.9477e-06
	+ 6 109.47 0.00065268
	+---------------- Step 70000 ----- CPU = 245.2264 (sec) ----------------
	+TotEng = -3392.9056 KinEng = 639.1123 Temp = 295.0582
	+PotEng = -4032.0179 E_bond = 1.0680 E_angle = 3.8199
	+E_dihed = 0.6039 E_impro = 0.0000 E_vdwl = 742.3744
	+E_coul = 14899.8491 E_long = -19679.7331 Press = -537.0674
	+Volume = 10970.0037
	+SHAKE stats (type/ave/delta) on step 75000
	+ 2 1.08997 1.45274e-06
	+ 4 0.944974 0
	+ 5 0.999973 6.99604e-06
	+ 6 109.47 0.000769632
	+---------------- Step 75000 ----- CPU = 263.2085 (sec) ----------------
	+TotEng = -3410.2013 KinEng = 647.9139 Temp = 299.1216
	+PotEng = -4058.1152 E_bond = 0.4350 E_angle = 5.3221
	+E_dihed = 0.5104 E_impro = 0.0000 E_vdwl = 737.2997
	+E_coul = 14878.4904 E_long = -19680.1728 Press = -914.2473
	+Volume = 10870.3732
	+SHAKE stats (type/ave/delta) on step 80000
	+ 2 1.09023 9.66104e-07
	+ 4 0.945201 0
	+ 5 1.00021 4.42375e-06
	+ 6 109.47 0.000500809
	+---------------- Step 80000 ----- CPU = 281.2899 (sec) ----------------
	+TotEng = -3346.0921 KinEng = 640.5121 Temp = 295.7044
	+PotEng = -3986.6043 E_bond = 0.1080 E_angle = 3.9074
	+E_dihed = 0.0696 E_impro = 0.0000 E_vdwl = 792.1240
	+E_coul = 14896.8474 E_long = -19679.6607 Press = 580.8765
	+Volume = 11142.0237
	+SHAKE stats (type/ave/delta) on step 85000
	+ 2 1.09001 1.50957e-06
	+ 4 0.94501 0
	+ 5 1.00001 7.61529e-06
	+ 6 109.47 0.000574453
	+---------------- Step 85000 ----- CPU = 299.0042 (sec) ----------------
	+TotEng = -3369.6487 KinEng = 653.3392 Temp = 301.6263
	+PotEng = -4022.9878 E_bond = 0.0231 E_angle = 3.9558
	+E_dihed = 0.6488 E_impro = 0.0000 E_vdwl = 793.7442
	+E_coul = 14859.8728 E_long = -19681.2325 Press = 265.3427
	+Volume = 11073.3519
	+SHAKE stats (type/ave/delta) on step 90000
	+ 2 1.08993 1.1874e-06
	+ 4 0.944938 0
	+ 5 0.999935 9.454e-06
	+ 6 109.47 0.00108997
	+---------------- Step 90000 ----- CPU = 316.6406 (sec) ----------------
	+TotEng = -3387.0203 KinEng = 643.0867 Temp = 296.8930
	+PotEng = -4030.1070 E_bond = 0.6538 E_angle = 2.8844
	+E_dihed = 0.0780 E_impro = 0.0000 E_vdwl = 782.1617
	+E_coul = 14862.0302 E_long = -19677.9150 Press = 394.3187
	+Volume = 10851.2465
	+SHAKE stats (type/ave/delta) on step 95000
	+ 2 1.09019 3.65275e-06
	+ 4 0.945162 0
	+ 5 1.00017 1.24164e-05
	+ 6 109.47 0.00108946
	+---------------- Step 95000 ----- CPU = 334.2679 (sec) ----------------
	+TotEng = -3405.3808 KinEng = 621.7656 Temp = 287.0497
	+PotEng = -4027.1463 E_bond = 0.7041 E_angle = 4.0469
	+E_dihed = 1.0214 E_impro = 0.0000 E_vdwl = 699.5093
	+E_coul = 14945.7400 E_long = -19678.1680 Press = -1640.3518
	+Volume = 11098.4795
	+SHAKE stats (type/ave/delta) on step 100000
	+ 2 1.09002 2.87564e-06
	+ 4 0.945019 0
	+ 5 1.00002 1.06407e-05
	+ 6 109.47 0.000741985
	+---------------- Step 100000 ----- CPU = 352.1467 (sec) ----------------
	+TotEng = -3317.6701 KinEng = 662.3375 Temp = 305.7805
	+PotEng = -3980.0076 E_bond = 0.3498 E_angle = 5.3440
	+E_dihed = 1.3028 E_impro = 0.0000 E_vdwl = 771.6363
	+E_coul = 14919.0201 E_long = -19677.6607 Press = 204.1576
	+Volume = 11213.7083
	+SHAKE stats (type/ave/delta) on step 105000
	+ 2 1.08988 6.8305e-07
	+ 4 0.944898 0
	+ 5 0.999893 3.89379e-06
	+ 6 109.47 0.000430874
	+---------------- Step 105000 ----- CPU = 369.9646 (sec) ----------------
	+TotEng = -3400.9329 KinEng = 679.2503 Temp = 313.5886
	+PotEng = -4080.1832 E_bond = 0.0554 E_angle = 2.9049
	+E_dihed = 0.6487 E_impro = 0.0000 E_vdwl = 753.6910
	+E_coul = 14842.7393 E_long = -19680.2224 Press = -424.5376
	+Volume = 10823.8496
	+SHAKE stats (type/ave/delta) on step 110000
	+ 2 1.08991 6.42315e-07
	+ 4 0.944923 0
	+ 5 0.99992 5.1481e-06
	+ 6 109.47 0.000387394
	+---------------- Step 110000 ----- CPU = 387.3826 (sec) ----------------
	+TotEng = -3415.5543 KinEng = 659.2765 Temp = 304.3674
	+PotEng = -4074.8308 E_bond = 0.3955 E_angle = 4.4507
	+E_dihed = 1.0002 E_impro = 0.0000 E_vdwl = 793.0155
	+E_coul = 14805.8938 E_long = -19679.5865 Press = 522.8773
	+Volume = 10733.2968
	+SHAKE stats (type/ave/delta) on step 115000
	+ 2 1.08994 1.62461e-06
	+ 4 0.944949 0
	+ 5 0.999948 3.99798e-06
	+ 6 109.47 0.000382443
	+---------------- Step 115000 ----- CPU = 404.6908 (sec) ----------------
	+TotEng = -3365.4275 KinEng = 659.1566 Temp = 304.3120
	+PotEng = -4024.5841 E_bond = 0.8271 E_angle = 5.1121
	+E_dihed = 0.2809 E_impro = 0.0000 E_vdwl = 724.2248
	+E_coul = 14925.4846 E_long = -19680.5137 Press = -230.9639
	+Volume = 10667.8894
	+SHAKE stats (type/ave/delta) on step 120000
	+ 2 1.0899 2.41089e-06
	+ 4 0.94491 0
	+ 5 0.999904 6.1217e-06
	+ 6 109.47 0.000575643
	+---------------- Step 120000 ----- CPU = 422.2592 (sec) ----------------
	+TotEng = -3333.5945 KinEng = 641.7605 Temp = 296.2808
	+PotEng = -3975.3550 E_bond = 0.3130 E_angle = 3.5134
	+E_dihed = 0.2318 E_impro = 0.0000 E_vdwl = 768.4836
	+E_coul = 14931.2606 E_long = -19679.1574 Press = 2.5714
	+Volume = 11284.7739
	+SHAKE stats (type/ave/delta) on step 125000
	+ 2 1.08994 9.26425e-07
	+ 4 0.944952 0
	+ 5 0.99995 4.24635e-06
	+ 6 109.47 0.000452096
	+---------------- Step 125000 ----- CPU = 439.8492 (sec) ----------------
	+TotEng = -3398.8582 KinEng = 649.1728 Temp = 299.7028
	+PotEng = -4048.0310 E_bond = 0.4903 E_angle = 2.6877
	+E_dihed = 1.9020 E_impro = 0.0000 E_vdwl = 783.9751
	+E_coul = 14842.0943 E_long = -19679.1804 Press = 124.3555
	+Volume = 10975.4799
	+SHAKE stats (type/ave/delta) on step 130000
	+ 2 1.09009 1.3303e-06
	+ 4 0.94508 0
	+ 5 1.00008 7.41383e-06
	+ 6 109.47 0.000628994
	+---------------- Step 130000 ----- CPU = 457.8737 (sec) ----------------
	+TotEng = -3361.5977 KinEng = 663.2104 Temp = 306.1835
	+PotEng = -4024.8081 E_bond = 0.0522 E_angle = 1.5357
	+E_dihed = 0.1103 E_impro = 0.0000 E_vdwl = 767.8264
	+E_coul = 14887.1415 E_long = -19681.4741 Press = -95.8835
	+Volume = 11162.2650
	+SHAKE stats (type/ave/delta) on step 135000
	+ 2 1.09004 1.36592e-06
	+ 4 0.945032 0
	+ 5 1.00004 5.89874e-06
	+ 6 109.47 0.000616657
	+---------------- Step 135000 ----- CPU = 475.3260 (sec) ----------------
	+TotEng = -3353.7720 KinEng = 701.5467 Temp = 323.8822
	+PotEng = -4055.3187 E_bond = 0.3483 E_angle = 6.2627
	+E_dihed = 0.1317 E_impro = 0.0000 E_vdwl = 793.0862
	+E_coul = 14824.8835 E_long = -19680.0311 Press = 299.8792
	+Volume = 10889.3448
	+SHAKE stats (type/ave/delta) on step 140000
	+ 2 1.08998 3.57472e-07
	+ 4 0.944984 0
	+ 5 0.999984 4.62048e-06
	+ 6 109.47 0.0004024
	+---------------- Step 140000 ----- CPU = 493.5585 (sec) ----------------
	+TotEng = -3376.9494 KinEng = 665.6295 Temp = 307.3003
	+PotEng = -4042.5789 E_bond = 1.7326 E_angle = 5.6703
	+E_dihed = 0.3621 E_impro = 0.0000 E_vdwl = 748.2435
	+E_coul = 14881.0767 E_long = -19679.6641 Press = -894.2090
	+Volume = 11081.5091
	+SHAKE stats (type/ave/delta) on step 145000
	+ 2 1.09001 1.83552e-07
	+ 4 0.945005 0
	+ 5 1.00001 4.21105e-06
	+ 6 109.47 0.000379035
	+---------------- Step 145000 ----- CPU = 511.4521 (sec) ----------------
	+TotEng = -3444.2276 KinEng = 617.4227 Temp = 285.0448
	+PotEng = -4061.6503 E_bond = 0.1431 E_angle = 4.2950
	+E_dihed = 2.2080 E_impro = 0.0000 E_vdwl = 737.6653
	+E_coul = 14872.9891 E_long = -19678.9508 Press = -1116.4856
	+Volume = 11039.2753
	+SHAKE stats (type/ave/delta) on step 150000
	+ 2 1.08994 1.62933e-06
	+ 4 0.944945 0
	+ 5 0.999941 5.20956e-06
	+ 6 109.47 0.000515707
	+---------------- Step 150000 ----- CPU = 529.3121 (sec) ----------------
	+TotEng = -3357.0067 KinEng = 667.0218 Temp = 307.9431
	+PotEng = -4024.0285 E_bond = 0.7096 E_angle = 2.1300
	+E_dihed = 0.9500 E_impro = 0.0000 E_vdwl = 774.3203
	+E_coul = 14875.2029 E_long = -19677.3413 Press = -152.7906
	+Volume = 11168.3433
	+SHAKE stats (type/ave/delta) on step 155000
	+ 2 1.09 3.46282e-06
	+ 4 0.945002 0
	+ 5 1 1.19795e-05
	+ 6 109.47 0.00111156
	+---------------- Step 155000 ----- CPU = 546.8886 (sec) ----------------
	+TotEng = -3412.5057 KinEng = 606.6542 Temp = 280.0733
	+PotEng = -4019.1599 E_bond = 0.6208 E_angle = 4.7396
	+E_dihed = 0.1950 E_impro = 0.0000 E_vdwl = 762.0778
	+E_coul = 14891.9248 E_long = -19678.7179 Press = -206.7397
	+Volume = 10872.3250
	+SHAKE stats (type/ave/delta) on step 160000
	+ 2 1.09012 3.57265e-06
	+ 4 0.945103 0
	+ 5 1.00011 9.07035e-06
	+ 6 109.47 0.000727621
	+---------------- Step 160000 ----- CPU = 564.6449 (sec) ----------------
	+TotEng = -3442.3200 KinEng = 654.7367 Temp = 302.2715
	+PotEng = -4097.0567 E_bond = 1.1854 E_angle = 6.7271
	+E_dihed = 0.2155 E_impro = 0.0000 E_vdwl = 813.9756
	+E_coul = 14760.6780 E_long = -19679.8383 Press = 518.7008
	+Volume = 10900.1262
	+SHAKE stats (type/ave/delta) on step 165000
	+ 2 1.09014 1.10871e-06
	+ 4 0.945119 0
	+ 5 1.00013 5.5195e-06
	+ 6 109.47 0.000496
	+---------------- Step 165000 ----- CPU = 582.2072 (sec) ----------------
	+TotEng = -3447.9083 KinEng = 628.6902 Temp = 290.2466
	+PotEng = -4076.5984 E_bond = 2.8230 E_angle = 7.7679
	+E_dihed = 0.6893 E_impro = 0.0000 E_vdwl = 796.0285
	+E_coul = 14796.4053 E_long = -19680.3125 Press = 474.1089
	+Volume = 10633.4686
	+SHAKE stats (type/ave/delta) on step 170000
	+ 2 1.09002 7.95576e-06
	+ 4 0.94502 0
	+ 5 1.00002 9.42363e-06
	+ 6 109.47 0.000882401
	+---------------- Step 170000 ----- CPU = 599.8046 (sec) ----------------
	+TotEng = -3362.2620 KinEng = 650.8056 Temp = 300.4566
	+PotEng = -4013.0676 E_bond = 1.1295 E_angle = 6.0918
	+E_dihed = 0.5802 E_impro = 0.0000 E_vdwl = 790.1608
	+E_coul = 14865.2425 E_long = -19676.2724 Press = 454.1547
	+Volume = 11039.6944
	+SHAKE stats (type/ave/delta) on step 175000
	+ 2 1.08991 1.80775e-06
	+ 4 0.944922 0
	+ 5 0.999915 1.05523e-05
	+ 6 109.47 0.000855367
	+---------------- Step 175000 ----- CPU = 617.1649 (sec) ----------------
	+TotEng = -3415.5327 KinEng = 617.5998 Temp = 285.1265
	+PotEng = -4033.1325 E_bond = 0.7719 E_angle = 6.6885
	+E_dihed = 0.0885 E_impro = 0.0000 E_vdwl = 772.7911
	+E_coul = 14867.5204 E_long = -19680.9930 Press = 185.2958
	+Volume = 10873.7788
	+SHAKE stats (type/ave/delta) on step 180000
	+ 2 1.09005 1.02449e-06
	+ 4 0.945041 0
	+ 5 1.00004 6.72001e-06
	+ 6 109.47 0.000532649
	+---------------- Step 180000 ----- CPU = 634.4123 (sec) ----------------
	+TotEng = -3405.4634 KinEng = 629.5510 Temp = 290.6440
	+PotEng = -4035.0144 E_bond = 0.4549 E_angle = 3.8585
	+E_dihed = 0.0783 E_impro = 0.0000 E_vdwl = 754.8693
	+E_coul = 14885.4338 E_long = -19679.7091 Press = -45.7710
	+Volume = 10930.3090
	+SHAKE stats (type/ave/delta) on step 185000
	+ 2 1.08999 1.61792e-07
	+ 4 0.944993 0
	+ 5 0.999994 3.95247e-06
	+ 6 109.47 0.000374766
	+---------------- Step 185000 ----- CPU = 651.4768 (sec) ----------------
	+TotEng = -3366.8262 KinEng = 680.7642 Temp = 314.2875
	+PotEng = -4047.5903 E_bond = 0.0888 E_angle = 3.6315
	+E_dihed = 0.9745 E_impro = 0.0000 E_vdwl = 725.5970
	+E_coul = 14899.7246 E_long = -19677.6067 Press = -910.5542
	+Volume = 11034.6726
	+SHAKE stats (type/ave/delta) on step 190000
	+ 2 1.09002 4.83588e-07
	+ 4 0.945017 0
	+ 5 1.00002 4.63054e-06
	+ 6 109.47 0.000409906
	+---------------- Step 190000 ----- CPU = 668.8879 (sec) ----------------
	+TotEng = -3408.8954 KinEng = 647.2054 Temp = 298.7945
	+PotEng = -4056.1008 E_bond = 0.2091 E_angle = 1.9409
	+E_dihed = 0.0583 E_impro = 0.0000 E_vdwl = 818.0770
	+E_coul = 14800.7001 E_long = -19677.0862 Press = 899.6857
	+Volume = 10882.5782
	+SHAKE stats (type/ave/delta) on step 195000
	+ 2 1.09004 3.30249e-06
	+ 4 0.945034 0
	+ 5 1.00004 1.36852e-05
	+ 6 109.47 0.00128049
	+---------------- Step 195000 ----- CPU = 685.9285 (sec) ----------------
	+TotEng = -3387.2321 KinEng = 644.6736 Temp = 297.6256
	+PotEng = -4031.9057 E_bond = 0.0523 E_angle = 2.4400
	+E_dihed = 0.6184 E_impro = 0.0000 E_vdwl = 800.9492
	+E_coul = 14844.0924 E_long = -19680.0580 Press = 1111.9497
	+Volume = 10756.4549
	+SHAKE stats (type/ave/delta) on step 200000
	+ 2 1.0901 4.7709e-07
	+ 4 0.945086 0
	+ 5 1.00009 3.71314e-06
	+ 6 109.47 0.000412903
	+---------------- Step 200000 ----- CPU = 703.0949 (sec) ----------------
	+TotEng = -3390.5204 KinEng = 657.8433 Temp = 303.7057
	+PotEng = -4048.3637 E_bond = 0.3886 E_angle = 2.5389
	+E_dihed = 0.4860 E_impro = 0.0000 E_vdwl = 763.5441
	+E_coul = 14862.3584 E_long = -19677.6797 Press = -260.1109
	+Volume = 10883.9437
	+SHAKE stats (type/ave/delta) on step 205000
	+ 2 1.08992 2.75455e-08
	+ 4 0.944931 0
	+ 5 0.999927 4.1176e-06
	+ 6 109.47 0.000365185
	+---------------- Step 205000 ----- CPU = 719.9977 (sec) ----------------
	+TotEng = -3405.4935 KinEng = 638.0337 Temp = 294.5602
	+PotEng = -4043.5272 E_bond = 2.1666 E_angle = 1.6117
	+E_dihed = 0.4198 E_impro = 0.0000 E_vdwl = 765.0667
	+E_coul = 14866.6868 E_long = -19679.4789 Press = -437.3268
	+Volume = 11248.1408
	+SHAKE stats (type/ave/delta) on step 210000
	+ 2 1.08988 1.59261e-07
	+ 4 0.944893 0
	+ 5 0.999888 4.38502e-06
	+ 6 109.47 0.000377761
	+---------------- Step 210000 ----- CPU = 737.0467 (sec) ----------------
	+TotEng = -3402.5641 KinEng = 643.5148 Temp = 297.0907
	+PotEng = -4046.0789 E_bond = 0.0401 E_angle = 3.9927
	+E_dihed = 0.1975 E_impro = 0.0000 E_vdwl = 771.7917
	+E_coul = 14860.3886 E_long = -19682.4894 Press = 268.3055
	+Volume = 10651.2015
	+SHAKE stats (type/ave/delta) on step 215000
	+ 2 1.08994 2.36753e-06
	+ 4 0.944952 0
	+ 5 0.99995 5.06539e-06
	+ 6 109.47 0.000495506
	+---------------- Step 215000 ----- CPU = 754.4070 (sec) ----------------
	+TotEng = -3403.6871 KinEng = 644.9038 Temp = 297.7319
	+PotEng = -4048.5909 E_bond = 0.0145 E_angle = 2.9421
	+E_dihed = 0.2275 E_impro = 0.0000 E_vdwl = 803.2648
	+E_coul = 14824.1094 E_long = -19679.1491 Press = 837.1510
	+Volume = 10809.3395
	+SHAKE stats (type/ave/delta) on step 220000
	+ 2 1.09014 1.69177e-06
	+ 4 0.945121 0
	+ 5 1.00013 8.74973e-06
	+ 6 109.47 0.000510027
	+---------------- Step 220000 ----- CPU = 771.3758 (sec) ----------------
	+TotEng = -3395.6248 KinEng = 673.6868 Temp = 311.0201
	+PotEng = -4069.3116 E_bond = 0.2574 E_angle = 4.8336
	+E_dihed = 0.3540 E_impro = 0.0000 E_vdwl = 815.8232
	+E_coul = 14789.8344 E_long = -19680.4142 Press = 807.1278
	+Volume = 10879.3886
	+SHAKE stats (type/ave/delta) on step 225000
	+ 2 1.09003 2.07385e-06
	+ 4 0.945027 0
	+ 5 1.00003 8.03965e-06
	+ 6 109.47 0.000749923
	+---------------- Step 225000 ----- CPU = 788.2947 (sec) ----------------
	+TotEng = -3386.6100 KinEng = 646.2776 Temp = 298.3661
	+PotEng = -4032.8876 E_bond = 0.3104 E_angle = 4.4186
	+E_dihed = 2.7428 E_impro = 0.0000 E_vdwl = 773.0465
	+E_coul = 14866.9309 E_long = -19680.3368 Press = -275.7268
	+Volume = 11036.7899
	+SHAKE stats (type/ave/delta) on step 230000
	+ 2 1.09 1.72393e-06
	+ 4 0.944995 0
	+ 5 0.999999 8.84518e-06
	+ 6 109.47 0.000648724
	+---------------- Step 230000 ----- CPU = 805.5397 (sec) ----------------
	+TotEng = -3324.3877 KinEng = 668.8828 Temp = 308.8023
	+PotEng = -3993.2705 E_bond = 0.7302 E_angle = 6.3050
	+E_dihed = 3.0362 E_impro = 0.0000 E_vdwl = 768.4122
	+E_coul = 14906.6731 E_long = -19678.4272 Press = 214.7781
	+Volume = 10958.6237
	+SHAKE stats (type/ave/delta) on step 235000
	+ 2 1.09 6.35971e-07
	+ 4 0.944999 0
	+ 5 1 4.94025e-06
	+ 6 109.47 0.000437698
	+---------------- Step 235000 ----- CPU = 822.9376 (sec) ----------------
	+TotEng = -3431.5096 KinEng = 646.9155 Temp = 298.6607
	+PotEng = -4078.4251 E_bond = 0.2260 E_angle = 2.4622
	+E_dihed = 0.0859 E_impro = 0.0000 E_vdwl = 824.6293
	+E_coul = 14774.4444 E_long = -19680.2730 Press = 717.3011
	+Volume = 10846.1257
	+SHAKE stats (type/ave/delta) on step 240000
	+ 2 1.09004 3.24862e-07
	+ 4 0.945036 9.99201e-16
	+ 5 1.00004 6.01158e-06
	+ 6 109.47 0.000443372
	+---------------- Step 240000 ----- CPU = 840.2834 (sec) ----------------
	+TotEng = -3383.5206 KinEng = 626.1945 Temp = 289.0944
	+PotEng = -4009.7151 E_bond = 0.6139 E_angle = 1.9812
	+E_dihed = 0.3877 E_impro = 0.0000 E_vdwl = 768.3374
	+E_coul = 14899.3321 E_long = -19680.3675 Press = 253.9096
	+Volume = 10884.3617
	+SHAKE stats (type/ave/delta) on step 245000
	+ 2 1.09005 1.97825e-07
	+ 4 0.945045 0
	+ 5 1.00005 3.73757e-06
	+ 6 109.47 0.00036956
	+---------------- Step 245000 ----- CPU = 857.5158 (sec) ----------------
	+TotEng = -3404.2596 KinEng = 635.4030 Temp = 293.3457
	+PotEng = -4039.6626 E_bond = 1.3460 E_angle = 3.5597
	+E_dihed = 0.5988 E_impro = 0.0000 E_vdwl = 728.4160
	+E_coul = 14906.5178 E_long = -19680.1009 Press = -1330.9082
	+Volume = 11179.9859
	+SHAKE stats (type/ave/delta) on step 250000
	+ 2 1.09004 1.15798e-06
	+ 4 0.945037 0
	+ 5 1.00004 6.57544e-06
	+ 6 109.47 0.000540051
	+---------------- Step 250000 ----- CPU = 874.9361 (sec) ----------------
	+TotEng = -3391.5006 KinEng = 636.1827 Temp = 293.7057
	+PotEng = -4027.6833 E_bond = 1.7934 E_angle = 3.3378
	+E_dihed = 0.5443 E_impro = 0.0000 E_vdwl = 793.1506
	+E_coul = 14852.5141 E_long = -19679.0236 Press = 576.4344
	+Volume = 10743.4084
	+Loop time of 874.936 on 6 procs for 250000 steps with 1090 atoms
	+
	+Pair time (%) = 426.696 (48.7688)
	+Bond time (%) = 1.3812 (0.157863)
	+Kspce time (%) = 141.028 (16.1186)
	+Neigh time (%) = 68.4157 (7.81951)
	+Comm time (%) = 78.2424 (8.94264)
	+Outpt time (%) = 0.00309499 (0.000353739)
	+Other time (%) = 159.17 (18.1922)
	+
	+Nlocal: 181.667 ave 191 max 172 min
	+Histogram: 1 0 0 0 2 2 0 0 0 1
	+Nghost: 4970.5 ave 5028 max 4929 min
	+Histogram: 1 2 0 1 0 0 0 0 1 1
	+Neighs: 66688.2 ave 69925 max 63706 min
	+Histogram: 1 2 0 0 0 1 0 0 0 2
	+
	+Total # of neighbors = 400129
	+Ave neighs/atom = 367.091
	+Ave special neighs/atom = 2.05872
	+Neighbor list builds = 20583
	+Dangerous builds = 3217
	+reset_timestep 0
	+
	+
	+variable lambda equal ramp(1.0,0.0)
	+variable minusl equal 1.0-v_lambda
	+variable q1 equal 0.145v_lambda-0.180(1.0-v_lambda)
	+variable q2 equal -0.180*(1.0-v_lambda)
	+variable q3 equal 0.060*(1.0-v_lambda)
	+variable q4 equal 0.040v_lambda+0.060(1.0-v_lambda)
	+variable q5 equal -0.683*v_lambda
	+variable q6 equal 0.418*v_lambda
	+
	+fix fADAPT all adapt/fep 125000 pair lj/cut/coul/long/soft lambda 23 78 v_minusl pair lj/cut/coul/long/soft lambda 3 4 v_minusl pair lj/cut/coul/long/soft lambda 4 6 v_lambda pair lj/cut/coul/long/soft lambda 56 78 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 atom charge 3 v_q3 atom charge 4 v_q4 atom charge 5 v_q5 atom charge 6 v_q6 after yes
	+
	+variable dlambda equal -0.002
	+variable minusdl equal 0.002
	+variable dq1 equal 0.145v_dlambda+0.180v_dlambda
	+variable dq2 equal 0.180*v_dlambda
	+variable dq3 equal -0.060*v_dlambda
	+variable dq4 equal 0.040v_dlambda-0.060v_dlambda
	+variable dq5 equal -0.683*v_dlambda
	+variable dq6 equal 0.418*v_dlambda
	+
	+compute cFEP all fep ${temp} pair lj/cut/coul/long/soft lambda 23 78 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 56 78 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6
	+compute cFEP all fep 300 pair lj/cut/coul/long/soft lambda 23 78 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 56 78 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6
	+
	+fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fdti10.lmp
	+
	+# compute cRDF all rdf 100 1 1
	+# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
	+
	+compute cMSD all msd
	+fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+fix fMSD all ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+
	+dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	+dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz
	+dump_modify dCONF element C C H H O H H O
	+
	+# restart ${nrestart} restart.*.lmp
	+
	+run ${nsteps}
	+run 2500000
	+PPPM initialization ...
	+ G vector (1/distance) = 0.268082
	+ grid = 12 12 12
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.02554
	+ estimated relative force accuracy = 7.69129e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 2717 288
	+FEP settings ...
	+ temperature = 300.000000
	+ tail no
	+ lj/cut/coul/long/soft lambda 2-3 7-8
	+ lj/cut/coul/long/soft lambda 3-3 4-4
	+ lj/cut/coul/long/soft lambda 4-4 6-6
	+ lj/cut/coul/long/soft lambda 5-6 7-8
	+ 1-1 charge
	+ 2-2 charge
	+ 3-3 charge
	+ 4-4 charge
	+ 5-5 charge
	+ 6-6 charge
	+SHAKE stats (type/ave/delta) on step 0
	+ 2 1.09004 1.15798e-06
	+ 4 0.945037 0
	+ 5 1.00004 6.57544e-06
	+ 6 109.47 0.000540051
	+Memory usage per processor = 10.4222 Mbytes
	+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	+TotEng = -3391.2280 KinEng = 636.1827 Temp = 293.7057
	+PotEng = -4027.4106 E_bond = 1.7934 E_angle = 3.3378
	+E_dihed = 0.5443 E_impro = 0.0000 E_vdwl = 793.1506
	+E_coul = 14697.8895 E_long = -19524.1262 Press = 576.5895
	+Volume = 10743.4084
	+SHAKE stats (type/ave/delta) on step 5000
	+ 2 1.08991 2.90132e-07
	+ 4 0.944925 0
	+ 5 0.999921 4.37945e-06
	+ 6 109.47 0.000376844
	+---------------- Step 5000 ----- CPU = 15.6129 (sec) ----------------
	+TotEng = -3393.7934 KinEng = 674.6730 Temp = 311.4754
	+PotEng = -4068.4664 E_bond = 0.0017 E_angle = 10.6247
	+E_dihed = 0.2888 E_impro = 0.0000 E_vdwl = 810.3343
	+E_coul = 14636.0774 E_long = -19525.7932 Press = 477.1765
	+Volume = 10878.3678
	+SHAKE stats (type/ave/delta) on step 10000
	+ 2 1.09009 7.14779e-06
	+ 4 0.945078 0
	+ 5 1.00008 7.03476e-06
	+ 6 109.47 0.000625699
	+---------------- Step 10000 ----- CPU = 31.3374 (sec) ----------------
	+TotEng = -3394.3886 KinEng = 663.9327 Temp = 306.5169
	+PotEng = -4058.3212 E_bond = 2.1654 E_angle = 4.8233
	+E_dihed = 0.6680 E_impro = 0.0000 E_vdwl = 764.9775
	+E_coul = 14694.0563 E_long = -19525.0117 Press = -409.0745
	+Volume = 11040.8147
	+SHAKE stats (type/ave/delta) on step 15000
	+ 2 1.08999 3.41969e-06
	+ 4 0.944995 0
	+ 5 0.999995 5.44208e-06
	+ 6 109.47 0.000543523
	+---------------- Step 15000 ----- CPU = 46.6701 (sec) ----------------
	+TotEng = -3359.0276 KinEng = 619.5954 Temp = 286.0478
	+PotEng = -3978.6231 E_bond = 0.0977 E_angle = 8.4013
	+E_dihed = 0.1942 E_impro = 0.0000 E_vdwl = 732.6994
	+E_coul = 14805.9212 E_long = -19525.9369 Press = -386.8450
	+Volume = 11037.2727
	+SHAKE stats (type/ave/delta) on step 20000
	+ 2 1.0902 6.09501e-07
	+ 4 0.945172 0
	+ 5 1.00018 7.86376e-06
	+ 6 109.47 0.000489961
	+---------------- Step 20000 ----- CPU = 61.7381 (sec) ----------------
	+TotEng = -3463.6584 KinEng = 637.7148 Temp = 294.4130
	+PotEng = -4101.3732 E_bond = 0.1532 E_angle = 3.4180
	+E_dihed = 1.3493 E_impro = 0.0000 E_vdwl = 791.3262
	+E_coul = 14625.1760 E_long = -19522.7958 Press = -122.9024
	+Volume = 10889.6014
	+SHAKE stats (type/ave/delta) on step 25000
	+ 2 1.08998 6.97084e-07
	+ 4 0.944987 0
	+ 5 0.999987 6.2543e-06
	+ 6 109.47 0.00073404
	+---------------- Step 25000 ----- CPU = 77.0792 (sec) ----------------
	+TotEng = -3341.2269 KinEng = 679.9446 Temp = 313.9091
	+PotEng = -4021.1714 E_bond = 0.3883 E_angle = 3.0965
	+E_dihed = 1.6041 E_impro = 0.0000 E_vdwl = 737.7037
	+E_coul = 14759.0808 E_long = -19523.0449 Press = -375.9815
	+Volume = 10687.3993
	+SHAKE stats (type/ave/delta) on step 30000
	+ 2 1.09001 1.27205e-07
	+ 4 0.945012 0
	+ 5 1.00001 4.14614e-06
	+ 6 109.47 0.00038472
	+---------------- Step 30000 ----- CPU = 93.6759 (sec) ----------------
	+TotEng = -3429.6141 KinEng = 652.3813 Temp = 301.1840
	+PotEng = -4081.9954 E_bond = 0.1674 E_angle = 2.9178
	+E_dihed = 0.4588 E_impro = 0.0000 E_vdwl = 846.8323
	+E_coul = 14590.8691 E_long = -19523.2409 Press = 996.4917
	+Volume = 10967.3492
	+SHAKE stats (type/ave/delta) on step 35000
	+ 2 1.09002 3.41802e-06
	+ 4 0.945021 0
	+ 5 1.00002 9.85466e-06
	+ 6 109.47 0.000893475
	+---------------- Step 35000 ----- CPU = 110.4731 (sec) ----------------
	+TotEng = -3330.8431 KinEng = 666.9924 Temp = 307.9295
	+PotEng = -3997.8355 E_bond = 1.2393 E_angle = 3.2685
	+E_dihed = 0.2776 E_impro = 0.0000 E_vdwl = 769.3849
	+E_coul = 14752.0678 E_long = -19524.0736 Press = 557.8921
	+Volume = 10885.1236
	+SHAKE stats (type/ave/delta) on step 40000
	+ 2 1.09 2.13368e-06
	+ 4 0.944996 0
	+ 5 0.999997 4.49843e-06
	+ 6 109.47 0.000417141
	+---------------- Step 40000 ----- CPU = 127.4603 (sec) ----------------
	+TotEng = -3387.8514 KinEng = 644.6678 Temp = 297.6230
	+PotEng = -4032.5192 E_bond = 0.3489 E_angle = 3.8600
	+E_dihed = 0.4734 E_impro = 0.0000 E_vdwl = 759.5596
	+E_coul = 14724.5308 E_long = -19521.2918 Press = -498.6007
	+Volume = 11126.9727
	+SHAKE stats (type/ave/delta) on step 45000
	+ 2 1.08998 5.11683e-07
	+ 4 0.94498 0
	+ 5 0.99998 5.38872e-06
	+ 6 109.47 0.000463462
	+---------------- Step 45000 ----- CPU = 144.8479 (sec) ----------------
	+TotEng = -3363.7707 KinEng = 647.1769 Temp = 298.7813
	+PotEng = -4010.9476 E_bond = 0.9294 E_angle = 5.6239
	+E_dihed = 0.1567 E_impro = 0.0000 E_vdwl = 780.0991
	+E_coul = 14726.6747 E_long = -19524.4315 Press = 336.4134
	+Volume = 10932.9634
	+SHAKE stats (type/ave/delta) on step 50000
	+ 2 1.09007 8.3688e-06
	+ 4 0.945057 0
	+ 5 1.00006 1.80975e-05
	+ 6 109.47 0.0017404
	+---------------- Step 50000 ----- CPU = 162.0689 (sec) ----------------
	+TotEng = -3347.2806 KinEng = 675.5718 Temp = 311.8904
	+PotEng = -4022.8524 E_bond = 1.0009 E_angle = 2.0904
	+E_dihed = 0.8998 E_impro = 0.0000 E_vdwl = 774.3570
	+E_coul = 14722.4222 E_long = -19523.6226 Press = -119.2137
	+Volume = 11194.6995
	+SHAKE stats (type/ave/delta) on step 55000
	+ 2 1.08996 1.94957e-06
	+ 4 0.944962 0
	+ 5 0.999961 6.05764e-06
	+ 6 109.47 0.000592713
	+---------------- Step 55000 ----- CPU = 179.2724 (sec) ----------------
	+TotEng = -3411.6357 KinEng = 613.4915 Temp = 283.2298
	+PotEng = -4025.1271 E_bond = 0.3094 E_angle = 3.8582
	+E_dihed = 0.7113 E_impro = 0.0000 E_vdwl = 747.4646
	+E_coul = 14745.8974 E_long = -19523.3680 Press = -708.3316
	+Volume = 11025.9184
	+SHAKE stats (type/ave/delta) on step 60000
	+ 2 1.09009 2.43046e-07
	+ 4 0.945079 0
	+ 5 1.00008 4.03087e-06
	+ 6 109.47 0.000375721
	+---------------- Step 60000 ----- CPU = 196.0932 (sec) ----------------
	+TotEng = -3413.0916 KinEng = 612.9819 Temp = 282.9946
	+PotEng = -4026.0735 E_bond = 0.4260 E_angle = 3.2204
	+E_dihed = 0.4820 E_impro = 0.0000 E_vdwl = 790.1100
	+E_coul = 14704.3384 E_long = -19524.6502 Press = 466.2996
	+Volume = 10923.1024
	+SHAKE stats (type/ave/delta) on step 65000
	+ 2 1.09001 8.56111e-07
	+ 4 0.945007 0
	+ 5 1.00001 6.52157e-06
	+ 6 109.47 0.000726778
	+---------------- Step 65000 ----- CPU = 213.0296 (sec) ----------------
	+TotEng = -3360.0412 KinEng = 639.9611 Temp = 295.4500
	+PotEng = -4000.0024 E_bond = 0.0584 E_angle = 3.4731
	+E_dihed = 0.1611 E_impro = 0.0000 E_vdwl = 796.4423
	+E_coul = 14722.3352 E_long = -19522.4725 Press = 336.2924
	+Volume = 11186.0291
	+SHAKE stats (type/ave/delta) on step 70000
	+ 2 1.08999 5.60218e-07
	+ 4 0.94499 0
	+ 5 0.999991 3.7913e-06
	+ 6 109.47 0.000402107
	+---------------- Step 70000 ----- CPU = 230.4044 (sec) ----------------
	+TotEng = -3363.0580 KinEng = 652.5443 Temp = 301.2593
	+PotEng = -4015.6022 E_bond = 0.8622 E_angle = 2.4186
	+E_dihed = 0.4175 E_impro = 0.0000 E_vdwl = 791.4488
	+E_coul = 14713.1761 E_long = -19523.9255 Press = 435.7487
	+Volume = 11036.9353
	+SHAKE stats (type/ave/delta) on step 75000
	+ 2 1.08998 5.15816e-06
	+ 4 0.94498 0
	+ 5 0.99998 9.46182e-06
	+ 6 109.47 0.000826133
	+---------------- Step 75000 ----- CPU = 247.6346 (sec) ----------------
	+TotEng = -3383.0821 KinEng = 650.7624 Temp = 300.4366
	+PotEng = -4033.8444 E_bond = 0.5684 E_angle = 5.6815
	+E_dihed = 2.5420 E_impro = 0.0000 E_vdwl = 732.5030
	+E_coul = 14746.6208 E_long = -19521.7603 Press = -613.4031
	+Volume = 10789.3040
	+SHAKE stats (type/ave/delta) on step 80000
	+ 2 1.08991 2.5109e-06
	+ 4 0.944925 0
	+ 5 0.999922 7.5069e-06
	+ 6 109.47 0.000859488
	+---------------- Step 80000 ----- CPU = 264.7853 (sec) ----------------
	+TotEng = -3406.1568 KinEng = 635.2830 Temp = 293.2903
	+PotEng = -4041.4398 E_bond = 0.4707 E_angle = 1.8024
	+E_dihed = 0.7949 E_impro = 0.0000 E_vdwl = 799.9021
	+E_coul = 14677.9349 E_long = -19522.3447 Press = 405.8665
	+Volume = 11017.2963
	+SHAKE stats (type/ave/delta) on step 85000
	+ 2 1.08995 1.60489e-06
	+ 4 0.94496 0
	+ 5 0.999959 7.48783e-06
	+ 6 109.47 0.000608101
	+---------------- Step 85000 ----- CPU = 282.0406 (sec) ----------------
	+TotEng = -3332.8782 KinEng = 669.6985 Temp = 309.1788
	+PotEng = -4002.5767 E_bond = 0.4274 E_angle = 3.9091
	+E_dihed = 0.6557 E_impro = 0.0000 E_vdwl = 751.8721
	+E_coul = 14766.1518 E_long = -19525.5927 Press = 163.6761
	+Volume = 10940.2773
	+SHAKE stats (type/ave/delta) on step 90000
	+ 2 1.09004 2.33178e-07
	+ 4 0.945037 0
	+ 5 1.00004 3.93198e-06
	+ 6 109.47 0.000395059
	+---------------- Step 90000 ----- CPU = 299.3302 (sec) ----------------
	+TotEng = -3399.2597 KinEng = 650.3919 Temp = 300.2656
	+PotEng = -4049.6516 E_bond = 0.5417 E_angle = 3.1910
	+E_dihed = 1.7334 E_impro = 0.0000 E_vdwl = 782.1507
	+E_coul = 14688.3647 E_long = -19525.6330 Press = 193.4538
	+Volume = 10953.0579
	+SHAKE stats (type/ave/delta) on step 95000
	+ 2 1.09014 5.00342e-06
	+ 4 0.945116 0
	+ 5 1.00013 1.62943e-05
	+ 6 109.47 0.00125744
	+---------------- Step 95000 ----- CPU = 316.3243 (sec) ----------------
	+TotEng = -3355.5395 KinEng = 645.8284 Temp = 298.1588
	+PotEng = -4001.3678 E_bond = 0.8349 E_angle = 2.9643
	+E_dihed = 0.2277 E_impro = 0.0000 E_vdwl = 798.6692
	+E_coul = 14719.5852 E_long = -19523.6491 Press = 455.0291
	+Volume = 11194.0226
	+SHAKE stats (type/ave/delta) on step 100000
	+ 2 1.08991 2.02991e-06
	+ 4 0.944921 0
	+ 5 0.999917 8.52518e-06
	+ 6 109.47 0.00078353
	+---------------- Step 100000 ----- CPU = 332.9074 (sec) ----------------
	+TotEng = -3338.3172 KinEng = 674.2182 Temp = 311.2655
	+PotEng = -4012.5354 E_bond = 0.1328 E_angle = 3.8823
	+E_dihed = 0.0790 E_impro = 0.0000 E_vdwl = 742.2129
	+E_coul = 14764.5052 E_long = -19523.3476 Press = -637.8756
	+Volume = 11083.9073
	+SHAKE stats (type/ave/delta) on step 105000
	+ 2 1.09002 2.82562e-07
	+ 4 0.945017 0
	+ 5 1.00002 4.58338e-06
	+ 6 109.47 0.000347006
	+---------------- Step 105000 ----- CPU = 349.5293 (sec) ----------------
	+TotEng = -3413.6650 KinEng = 645.2594 Temp = 297.8961
	+PotEng = -4058.9243 E_bond = 0.1278 E_angle = 2.6056
	+E_dihed = 0.5418 E_impro = 0.0000 E_vdwl = 760.7066
	+E_coul = 14705.0674 E_long = -19527.9736 Press = 51.0128
	+Volume = 10803.2090
	+SHAKE stats (type/ave/delta) on step 110000
	+ 2 1.09001 4.59366e-06
	+ 4 0.945009 0
	+ 5 1.00001 5.56301e-06
	+ 6 109.47 0.000557702
	+---------------- Step 110000 ----- CPU = 366.3153 (sec) ----------------
	+TotEng = -3395.9968 KinEng = 636.0642 Temp = 293.6509
	+PotEng = -4032.0610 E_bond = 0.5332 E_angle = 4.3328
	+E_dihed = 0.2632 E_impro = 0.0000 E_vdwl = 790.9372
	+E_coul = 14697.5230 E_long = -19525.6504 Press = 560.5808
	+Volume = 10762.3924
	+SHAKE stats (type/ave/delta) on step 115000
	+ 2 1.09003 5.67755e-07
	+ 4 0.94503 0
	+ 5 1.00003 4.2984e-06
	+ 6 109.47 0.000414531
	+---------------- Step 115000 ----- CPU = 383.1847 (sec) ----------------
	+TotEng = -3403.3058 KinEng = 609.8880 Temp = 281.5662
	+PotEng = -4013.1938 E_bond = 0.1679 E_angle = 4.9335
	+E_dihed = 0.7395 E_impro = 0.0000 E_vdwl = 774.7840
	+E_coul = 14731.5982 E_long = -19525.4169 Press = -225.7362
	+Volume = 11240.2031
	+SHAKE stats (type/ave/delta) on step 120000
	+ 2 1.08999 3.32751e-06
	+ 4 0.944982 0
	+ 5 0.999992 1.13765e-05
	+ 6 109.47 0.00124541
	+---------------- Step 120000 ----- CPU = 399.9832 (sec) ----------------
	+TotEng = -3429.5427 KinEng = 632.9701 Temp = 292.2225
	+PotEng = -4062.5129 E_bond = 0.0267 E_angle = 2.3056
	+E_dihed = 0.9651 E_impro = 0.0000 E_vdwl = 802.6599
	+E_coul = 14655.7272 E_long = -19524.1973 Press = 694.7711
	+Volume = 10788.2680
	+SHAKE stats (type/ave/delta) on step 125000
	+ 2 1.08998 8.85669e-07
	+ 4 0.944984 0
	+ 5 0.999985 9.1596e-06
	+ 6 109.47 0.00086389
	+---------------- Step 125000 ----- CPU = 416.6603 (sec) ----------------
	+TotEng = -3443.3160 KinEng = 638.9669 Temp = 294.9910
	+PotEng = -4082.2829 E_bond = 0.2166 E_angle = 1.8628
	+E_dihed = 1.8309 E_impro = 0.0000 E_vdwl = 822.5481
	+E_coul = 14612.5556 E_long = -19521.2970 Press = 956.6298
	+Volume = 10613.0102
	+SHAKE stats (type/ave/delta) on step 130000
	+ 2 1.08997 6.0454e-07
	+ 4 0.944973 0
	+ 5 0.999973 4.02159e-06
	+ 6 109.47 0.000410782
	+---------------- Step 130000 ----- CPU = 432.2007 (sec) ----------------
	+TotEng = -3324.8460 KinEng = 655.4607 Temp = 302.6057
	+PotEng = -3980.3067 E_bond = 0.0393 E_angle = 1.9320
	+E_dihed = 0.7564 E_impro = 0.0000 E_vdwl = 745.5789
	+E_coul = 14793.9004 E_long = -19522.5137 Press = -332.0335
	+Volume = 11138.5443
	+SHAKE stats (type/ave/delta) on step 135000
	+ 2 1.08992 1.29857e-07
	+ 4 0.944933 0
	+ 5 0.99993 3.92755e-06
	+ 6 109.47 0.000359885
	+---------------- Step 135000 ----- CPU = 447.3049 (sec) ----------------
	+TotEng = -3373.8197 KinEng = 624.3731 Temp = 288.2535
	+PotEng = -3998.1928 E_bond = 1.8263 E_angle = 3.0113
	+E_dihed = 0.0362 E_impro = 0.0000 E_vdwl = 702.6365
	+E_coul = 14818.8553 E_long = -19524.5584 Press = -1454.9061
	+Volume = 11252.1902
	+SHAKE stats (type/ave/delta) on step 140000
	+ 2 1.09002 2.21857e-06
	+ 4 0.945015 0
	+ 5 1.00002 1.06162e-05
	+ 6 109.47 0.000958312
	+---------------- Step 140000 ----- CPU = 462.2858 (sec) ----------------
	+TotEng = -3364.9213 KinEng = 648.7265 Temp = 299.4967
	+PotEng = -4013.6477 E_bond = 0.3620 E_angle = 2.6979
	+E_dihed = 0.5444 E_impro = 0.0000 E_vdwl = 739.2572
	+E_coul = 14769.5534 E_long = -19526.0625 Press = -252.2934
	+Volume = 10997.4831
	+SHAKE stats (type/ave/delta) on step 145000
	+ 2 1.09006 5.96657e-07
	+ 4 0.945048 0
	+ 5 1.00005 6.02951e-06
	+ 6 109.47 0.000429489
	+---------------- Step 145000 ----- CPU = 478.2161 (sec) ----------------
	+TotEng = -3365.5437 KinEng = 661.4806 Temp = 305.3849
	+PotEng = -4027.0243 E_bond = 0.6786 E_angle = 4.6813
	+E_dihed = 0.8623 E_impro = 0.0000 E_vdwl = 735.2598
	+E_coul = 14754.1356 E_long = -19522.6420 Press = -541.5935
	+Volume = 10916.5169
	+SHAKE stats (type/ave/delta) on step 150000
	+ 2 1.09 7.83363e-07
	+ 4 0.945001 0
	+ 5 1 4.78698e-06
	+ 6 109.47 0.000545209
	+---------------- Step 150000 ----- CPU = 494.1182 (sec) ----------------
	+TotEng = -3415.3814 KinEng = 613.1928 Temp = 283.0920
	+PotEng = -4028.5743 E_bond = 2.0730 E_angle = 3.2339
	+E_dihed = 0.4301 E_impro = 0.0000 E_vdwl = 814.4732
	+E_coul = 14674.4143 E_long = -19523.1987 Press = 808.0729
	+Volume = 10882.0543
	+SHAKE stats (type/ave/delta) on step 155000
	+ 2 1.09016 3.60794e-07
	+ 4 0.945138 0
	+ 5 1.00015 5.35977e-06
	+ 6 109.47 0.000449663
	+---------------- Step 155000 ----- CPU = 511.1450 (sec) ----------------
	+TotEng = -3346.2343 KinEng = 671.4228 Temp = 309.9749
	+PotEng = -4017.6571 E_bond = 0.0298 E_angle = 5.5357
	+E_dihed = 0.1224 E_impro = 0.0000 E_vdwl = 727.7866
	+E_coul = 14773.8575 E_long = -19524.9890 Press = -651.4365
	+Volume = 10902.9896
	+SHAKE stats (type/ave/delta) on step 160000
	+ 2 1.08998 6.01418e-07
	+ 4 0.944985 0
	+ 5 0.999985 5.57758e-06
	+ 6 109.47 0.00042736
	+---------------- Step 160000 ----- CPU = 528.0128 (sec) ----------------
	+TotEng = -3376.3753 KinEng = 637.9877 Temp = 294.5390
	+PotEng = -4014.3630 E_bond = 0.3724 E_angle = 8.3989
	+E_dihed = 1.1536 E_impro = 0.0000 E_vdwl = 724.6899
	+E_coul = 14775.1960 E_long = -19524.1738 Press = -516.4419
	+Volume = 10889.0617
	+SHAKE stats (type/ave/delta) on step 165000
	+ 2 1.08994 1.19356e-07
	+ 4 0.944949 0
	+ 5 0.999947 4.49257e-06
	+ 6 109.47 0.00038044
	+---------------- Step 165000 ----- CPU = 544.7020 (sec) ----------------
	+TotEng = -3411.1410 KinEng = 632.8141 Temp = 292.1505
	+PotEng = -4043.9552 E_bond = 0.3048 E_angle = 3.5217
	+E_dihed = 0.8447 E_impro = 0.0000 E_vdwl = 770.1639
	+E_coul = 14706.4910 E_long = -19525.2813 Press = 149.5374
	+Volume = 10862.5855
	+SHAKE stats (type/ave/delta) on step 170000
	+ 2 1.09008 2.21785e-06
	+ 4 0.945074 0
	+ 5 1.00008 1.13031e-05
	+ 6 109.47 0.000778063
	+---------------- Step 170000 ----- CPU = 561.3611 (sec) ----------------
	+TotEng = -3385.8519 KinEng = 659.8733 Temp = 304.6429
	+PotEng = -4045.7252 E_bond = 0.1309 E_angle = 6.1756
	+E_dihed = 0.7919 E_impro = 0.0000 E_vdwl = 767.9813
	+E_coul = 14704.6129 E_long = -19525.4177 Press = -282.5035
	+Volume = 10874.5678
	+SHAKE stats (type/ave/delta) on step 175000
	+ 2 1.09019 6.80958e-07
	+ 4 0.945165 0
	+ 5 1.00018 4.69781e-06
	+ 6 109.47 0.000375355
	+---------------- Step 175000 ----- CPU = 577.8846 (sec) ----------------
	+TotEng = -3387.9184 KinEng = 639.3612 Temp = 295.1731
	+PotEng = -4027.2796 E_bond = 0.4691 E_angle = 2.7061
	+E_dihed = 1.5753 E_impro = 0.0000 E_vdwl = 696.5346
	+E_coul = 14799.8069 E_long = -19528.3716 Press = -1273.6869
	+Volume = 10890.7722
	+SHAKE stats (type/ave/delta) on step 180000
	+ 2 1.08999 1.89007e-06
	+ 4 0.944987 0
	+ 5 0.999987 5.47675e-06
	+ 6 109.47 0.000559091
	+---------------- Step 180000 ----- CPU = 594.3574 (sec) ----------------
	+TotEng = -3387.4223 KinEng = 659.0283 Temp = 304.2528
	+PotEng = -4046.4506 E_bond = 1.4434 E_angle = 4.6045
	+E_dihed = 0.5222 E_impro = 0.0000 E_vdwl = 817.9597
	+E_coul = 14654.9515 E_long = -19525.9320 Press = 715.1634
	+Volume = 11144.2260
	+SHAKE stats (type/ave/delta) on step 185000
	+ 2 1.09008 2.58348e-07
	+ 4 0.945071 0
	+ 5 1.00008 4.66585e-06
	+ 6 109.47 0.00038159
	+---------------- Step 185000 ----- CPU = 611.1836 (sec) ----------------
	+TotEng = -3343.3714 KinEng = 669.2349 Temp = 308.9648
	+PotEng = -4012.6063 E_bond = 0.4491 E_angle = 4.6119
	+E_dihed = 2.4968 E_impro = 0.0000 E_vdwl = 728.5417
	+E_coul = 14776.1753 E_long = -19524.8811 Press = -944.5213
	+Volume = 11091.5625
	+SHAKE stats (type/ave/delta) on step 190000
	+ 2 1.09014 4.92187e-06
	+ 4 0.945117 0
	+ 5 1.00013 1.69937e-05
	+ 6 109.47 0.00129787
	+---------------- Step 190000 ----- CPU = 628.3172 (sec) ----------------
	+TotEng = -3418.1004 KinEng = 640.5050 Temp = 295.7011
	+PotEng = -4058.6054 E_bond = 1.9747 E_angle = 5.2787
	+E_dihed = 1.0886 E_impro = 0.0000 E_vdwl = 692.5740
	+E_coul = 14766.0096 E_long = -19525.5309 Press = -2259.5119
	+Volume = 11123.6185
	+SHAKE stats (type/ave/delta) on step 195000
	+ 2 1.08996 4.94662e-07
	+ 4 0.944961 0
	+ 5 0.99996 5.46467e-06
	+ 6 109.47 0.000512858
	+---------------- Step 195000 ----- CPU = 644.9475 (sec) ----------------
	+TotEng = -3381.7180 KinEng = 647.3752 Temp = 298.8729
	+PotEng = -4029.0932 E_bond = 0.1453 E_angle = 4.5228
	+E_dihed = 0.4590 E_impro = 0.0000 E_vdwl = 757.1158
	+E_coul = 14733.7510 E_long = -19525.0871 Press = -41.8133
	+Volume = 10815.0035
	+SHAKE stats (type/ave/delta) on step 200000
	+ 2 1.09 1.92738e-06
	+ 4 0.944999 0
	+ 5 0.999999 6.84697e-06
	+ 6 109.47 0.000516176
	+---------------- Step 200000 ----- CPU = 661.4222 (sec) ----------------
	+TotEng = -3391.5815 KinEng = 618.4409 Temp = 285.5148
	+PotEng = -4010.0224 E_bond = 0.3707 E_angle = 0.7553
	+E_dihed = 1.4872 E_impro = 0.0000 E_vdwl = 783.7806
	+E_coul = 14725.9165 E_long = -19522.3326 Press = 527.6437
	+Volume = 10851.6136
	+SHAKE stats (type/ave/delta) on step 205000
	+ 2 1.08999 4.43438e-06
	+ 4 0.94499 0
	+ 5 0.999992 1.57719e-05
	+ 6 109.47 0.00146344
	+---------------- Step 205000 ----- CPU = 677.7110 (sec) ----------------
	+TotEng = -3412.3284 KinEng = 639.4138 Temp = 295.1974
	+PotEng = -4051.7423 E_bond = 1.5143 E_angle = 5.0137
	+E_dihed = 0.0306 E_impro = 0.0000 E_vdwl = 781.7054
	+E_coul = 14684.1887 E_long = -19524.1950 Press = 333.4357
	+Volume = 10879.0980
	+SHAKE stats (type/ave/delta) on step 210000
	+ 2 1.09004 1.14034e-06
	+ 4 0.945035 0
	+ 5 1.00004 6.43958e-06
	+ 6 109.47 0.000619495
	+---------------- Step 210000 ----- CPU = 694.1435 (sec) ----------------
	+TotEng = -3445.7569 KinEng = 640.6677 Temp = 295.7762
	+PotEng = -4086.4245 E_bond = 1.4060 E_angle = 2.1502
	+E_dihed = 0.1560 E_impro = 0.0000 E_vdwl = 756.8587
	+E_coul = 14679.1195 E_long = -19526.1149 Press = -791.3468
	+Volume = 10952.0287
	+SHAKE stats (type/ave/delta) on step 215000
	+ 2 1.09006 5.4799e-07
	+ 4 0.945048 0
	+ 5 1.00005 4.73391e-06
	+ 6 109.47 0.000367041
	+---------------- Step 215000 ----- CPU = 710.4942 (sec) ----------------
	+TotEng = -3381.1474 KinEng = 648.3681 Temp = 299.3313
	+PotEng = -4029.5154 E_bond = 0.4454 E_angle = 5.1205
	+E_dihed = 1.2318 E_impro = 0.0000 E_vdwl = 775.2026
	+E_coul = 14710.4723 E_long = -19521.9881 Press = 293.3635
	+Volume = 10747.0883
	+SHAKE stats (type/ave/delta) on step 220000
	+ 2 1.08993 2.12549e-06
	+ 4 0.944936 0
	+ 5 0.999933 8.52617e-06
	+ 6 109.47 0.000785741
	+---------------- Step 220000 ----- CPU = 726.5768 (sec) ----------------
	+TotEng = -3414.6155 KinEng = 656.0599 Temp = 302.8823
	+PotEng = -4070.6754 E_bond = 0.9604 E_angle = 2.6958
	+E_dihed = 0.1011 E_impro = 0.0000 E_vdwl = 764.3836
	+E_coul = 14686.1659 E_long = -19524.9821 Press = -417.5253
	+Volume = 11057.5792
	+SHAKE stats (type/ave/delta) on step 225000
	+ 2 1.08991 8.04685e-07
	+ 4 0.944922 0
	+ 5 0.999918 3.86893e-06
	+ 6 109.47 0.000359961
	+---------------- Step 225000 ----- CPU = 742.4518 (sec) ----------------
	+TotEng = -3364.4019 KinEng = 663.4384 Temp = 306.2888
	+PotEng = -4027.8404 E_bond = 0.2925 E_angle = 4.2869
	+E_dihed = 0.1872 E_impro = 0.0000 E_vdwl = 717.7454
	+E_coul = 14777.0383 E_long = -19527.3907 Press = -685.0149
	+Volume = 10749.0914
	+SHAKE stats (type/ave/delta) on step 230000
	+ 2 1.08992 3.53057e-06
	+ 4 0.944927 0
	+ 5 0.999923 5.36183e-06
	+ 6 109.47 0.000490728
	+---------------- Step 230000 ----- CPU = 758.3313 (sec) ----------------
	+TotEng = -3307.9253 KinEng = 658.6842 Temp = 304.0939
	+PotEng = -3966.6094 E_bond = 2.4813 E_angle = 1.3427
	+E_dihed = 1.0218 E_impro = 0.0000 E_vdwl = 754.6200
	+E_coul = 14799.5218 E_long = -19525.5969 Press = 360.7127
	+Volume = 10986.8590
	+SHAKE stats (type/ave/delta) on step 235000
	+ 2 1.0901 5.05331e-06
	+ 4 0.945081 0
	+ 5 1.00009 1.11278e-05
	+ 6 109.47 0.0013406
	+---------------- Step 235000 ----- CPU = 774.6484 (sec) ----------------
	+TotEng = -3424.5721 KinEng = 638.8470 Temp = 294.9357
	+PotEng = -4063.4191 E_bond = 0.0355 E_angle = 4.2678
	+E_dihed = 0.3486 E_impro = 0.0000 E_vdwl = 803.3262
	+E_coul = 14652.5529 E_long = -19523.9501 Press = 228.1055
	+Volume = 11151.6366
	+SHAKE stats (type/ave/delta) on step 240000
	+ 2 1.09004 1.48148e-07
	+ 4 0.945036 0
	+ 5 1.00004 4.09243e-06
	+ 6 109.47 0.000364929
	+---------------- Step 240000 ----- CPU = 791.3484 (sec) ----------------
	+TotEng = -3436.0121 KinEng = 658.5543 Temp = 304.0339
	+PotEng = -4094.5664 E_bond = 1.3969 E_angle = 1.6665
	+E_dihed = 0.1834 E_impro = 0.0000 E_vdwl = 798.6813
	+E_coul = 14629.0830 E_long = -19525.5775 Press = 462.3198
	+Volume = 10740.0757
	+SHAKE stats (type/ave/delta) on step 245000
	+ 2 1.09007 2.50242e-06
	+ 4 0.945064 0
	+ 5 1.00007 6.38826e-06
	+ 6 109.47 0.000565324
	+---------------- Step 245000 ----- CPU = 807.7896 (sec) ----------------
	+TotEng = -3359.1550 KinEng = 647.1078 Temp = 298.7494
	+PotEng = -4006.2629 E_bond = 2.7635 E_angle = 3.7299
	+E_dihed = 1.0755 E_impro = 0.0000 E_vdwl = 810.5736
	+E_coul = 14699.3866 E_long = -19523.7921 Press = 991.6740
	+Volume = 11074.0642
	+SHAKE stats (type/ave/delta) on step 250000
	+ 2 1.08988 5.24732e-07
	+ 4 0.944892 0
	+ 5 0.999887 4.85837e-06
	+ 6 109.47 0.000480311
	+---------------- Step 250000 ----- CPU = 824.3445 (sec) ----------------
	+TotEng = -3436.3868 KinEng = 638.4127 Temp = 294.7352
	+PotEng = -4074.7995 E_bond = 0.5978 E_angle = 3.4949
	+E_dihed = 0.4266 E_impro = 0.0000 E_vdwl = 786.0349
	+E_coul = 14659.6795 E_long = -19525.0332 Press = -176.7309
	+Volume = 10898.9780
	+SHAKE stats (type/ave/delta) on step 255000
	+ 2 1.09002 2.42748e-06
	+ 4 0.945016 0
	+ 5 1.00002 1.23731e-05
	+ 6 109.47 0.00104868
	+---------------- Step 255000 ----- CPU = 839.4003 (sec) ----------------
	+TotEng = -3389.6377 KinEng = 638.0668 Temp = 294.5755
	+PotEng = -4027.7045 E_bond = 0.1888 E_angle = 3.6900
	+E_dihed = 0.3333 E_impro = 0.0000 E_vdwl = 780.1556
	+E_coul = 14712.3687 E_long = -19524.4409 Press = 356.4881
	+Volume = 10886.4216
	+SHAKE stats (type/ave/delta) on step 260000
	+ 2 1.08993 8.70408e-07
	+ 4 0.944942 0
	+ 5 0.999939 6.09646e-06
	+ 6 109.47 0.000577888
	+---------------- Step 260000 ----- CPU = 854.5087 (sec) ----------------
	+TotEng = -3335.3106 KinEng = 643.4979 Temp = 297.0828
	+PotEng = -3978.8084 E_bond = 0.5529 E_angle = 2.9941
	+E_dihed = 1.0749 E_impro = 0.0000 E_vdwl = 743.9535
	+E_coul = 14796.8598 E_long = -19524.2436 Press = -145.7478
	+Volume = 11126.1377
	+SHAKE stats (type/ave/delta) on step 265000
	+ 2 1.08996 4.23123e-06
	+ 4 0.944962 0
	+ 5 0.999961 7.18721e-06
	+ 6 109.47 0.000602108
	+---------------- Step 265000 ----- CPU = 869.5173 (sec) ----------------
	+TotEng = -3360.1289 KinEng = 665.0772 Temp = 307.0454
	+PotEng = -4025.2061 E_bond = 0.0256 E_angle = 6.9487
	+E_dihed = 1.2772 E_impro = 0.0000 E_vdwl = 756.0303
	+E_coul = 14735.7374 E_long = -19525.2253 Press = 207.1733
	+Volume = 10698.3774
	+SHAKE stats (type/ave/delta) on step 270000
	+ 2 1.08996 9.33775e-07
	+ 4 0.944964 0
	+ 5 0.999963 5.86792e-06
	+ 6 109.47 0.000542276
	+---------------- Step 270000 ----- CPU = 884.5938 (sec) ----------------
	+TotEng = -3389.6148 KinEng = 650.0483 Temp = 300.1070
	+PotEng = -4039.6631 E_bond = 1.6729 E_angle = 3.4571
	+E_dihed = 0.3670 E_impro = 0.0000 E_vdwl = 767.2635
	+E_coul = 14716.0307 E_long = -19528.4542 Press = 78.7211
	+Volume = 10831.2530
	+SHAKE stats (type/ave/delta) on step 275000
	+ 2 1.08998 1.21502e-06
	+ 4 0.94498 0
	+ 5 0.99998 5.43225e-06
	+ 6 109.47 0.000488216
	+---------------- Step 275000 ----- CPU = 900.0302 (sec) ----------------
	+TotEng = -3394.0824 KinEng = 616.5305 Temp = 284.6328
	+PotEng = -4010.6129 E_bond = 2.0514 E_angle = 5.0389
	+E_dihed = 1.0448 E_impro = 0.0000 E_vdwl = 821.2440
	+E_coul = 14684.5381 E_long = -19524.5301 Press = 1093.5920
	+Volume = 10821.5582
	+SHAKE stats (type/ave/delta) on step 280000
	+ 2 1.09007 3.5088e-06
	+ 4 0.945062 0
	+ 5 1.00007 1.01647e-05
	+ 6 109.47 0.0010647
	+---------------- Step 280000 ----- CPU = 917.0587 (sec) ----------------
	+TotEng = -3375.2678 KinEng = 653.1684 Temp = 301.5474
	+PotEng = -4028.4362 E_bond = 2.7524 E_angle = 2.6301
	+E_dihed = 0.1490 E_impro = 0.0000 E_vdwl = 775.7157
	+E_coul = 14713.3870 E_long = -19523.0705 Press = 342.7850
	+Volume = 10929.6561
	+SHAKE stats (type/ave/delta) on step 285000
	+ 2 1.09001 3.75429e-07
	+ 4 0.945011 0
	+ 5 1.00001 4.50484e-06
	+ 6 109.47 0.000396044
	+---------------- Step 285000 ----- CPU = 933.9739 (sec) ----------------
	+TotEng = -3408.8098 KinEng = 661.1397 Temp = 305.2275
	+PotEng = -4069.9495 E_bond = 0.9963 E_angle = 4.2031
	+E_dihed = 0.2632 E_impro = 0.0000 E_vdwl = 799.4136
	+E_coul = 14649.1413 E_long = -19523.9671 Press = 655.1483
	+Volume = 10766.6125
	+SHAKE stats (type/ave/delta) on step 290000
	+ 2 1.08998 6.60152e-07
	+ 4 0.944986 0
	+ 5 0.999986 6.494e-06
	+ 6 109.47 0.000476754
	+---------------- Step 290000 ----- CPU = 951.0400 (sec) ----------------
	+TotEng = -3410.9642 KinEng = 651.2527 Temp = 300.6630
	+PotEng = -4062.2170 E_bond = 0.8963 E_angle = 2.8522
	+E_dihed = 0.1487 E_impro = 0.0000 E_vdwl = 854.7344
	+E_coul = 14604.3700 E_long = -19525.2185 Press = 1500.3793
	+Volume = 10844.0352
	+SHAKE stats (type/ave/delta) on step 295000
	+ 2 1.09012 1.54783e-06
	+ 4 0.945103 0
	+ 5 1.00011 7.97141e-06
	+ 6 109.47 0.000742281
	+---------------- Step 295000 ----- CPU = 968.0320 (sec) ----------------
	+TotEng = -3420.8532 KinEng = 628.5194 Temp = 290.1678
	+PotEng = -4049.3726 E_bond = 1.6446 E_angle = 6.2436
	+E_dihed = 1.1014 E_impro = 0.0000 E_vdwl = 750.8954
	+E_coul = 14715.8641 E_long = -19525.1217 Press = -715.5355
	+Volume = 10959.0091
	+SHAKE stats (type/ave/delta) on step 300000
	+ 2 1.09014 8.28925e-07
	+ 4 0.945117 0
	+ 5 1.00013 6.23536e-06
	+ 6 109.47 0.000594452
	+---------------- Step 300000 ----- CPU = 985.3121 (sec) ----------------
	+TotEng = -3458.5060 KinEng = 647.3965 Temp = 298.8827
	+PotEng = -4105.9025 E_bond = 0.1001 E_angle = 3.1087
	+E_dihed = 0.1089 E_impro = 0.0000 E_vdwl = 798.7935
	+E_coul = 14616.1185 E_long = -19524.1321 Press = 258.9949
	+Volume = 10681.2971
	+SHAKE stats (type/ave/delta) on step 305000
	+ 2 1.09002 1.4037e-06
	+ 4 0.945019 0
	+ 5 1.00002 9.31735e-06
	+ 6 109.47 0.000874676
	+---------------- Step 305000 ----- CPU = 1002.3824 (sec) ----------------
	+TotEng = -3315.8742 KinEng = 668.6112 Temp = 308.6769
	+PotEng = -3984.4854 E_bond = 1.0857 E_angle = 2.0002
	+E_dihed = 0.8378 E_impro = 0.0000 E_vdwl = 742.0435
	+E_coul = 14789.9785 E_long = -19520.4311 Press = 201.0702
	+Volume = 10840.8021
	+SHAKE stats (type/ave/delta) on step 310000
	+ 2 1.08989 1.97669e-06
	+ 4 0.944905 0
	+ 5 0.9999 8.37803e-06
	+ 6 109.47 0.000627545
	+---------------- Step 310000 ----- CPU = 1019.3798 (sec) ----------------
	+TotEng = -3372.3630 KinEng = 638.1082 Temp = 294.5946
	+PotEng = -4010.4712 E_bond = 0.0826 E_angle = 3.0292
	+E_dihed = 1.1963 E_impro = 0.0000 E_vdwl = 762.8949
	+E_coul = 14747.2604 E_long = -19524.9346 Press = 212.2050
	+Volume = 10853.4020
	+SHAKE stats (type/ave/delta) on step 315000
	+ 2 1.08996 7.65503e-07
	+ 4 0.944964 0
	+ 5 0.999963 3.64463e-06
	+ 6 109.47 0.000396119
	+---------------- Step 315000 ----- CPU = 1036.4644 (sec) ----------------
	+TotEng = -3385.7391 KinEng = 661.5980 Temp = 305.4391
	+PotEng = -4047.3371 E_bond = 0.2537 E_angle = 3.4515
	+E_dihed = 0.9821 E_impro = 0.0000 E_vdwl = 753.9224
	+E_coul = 14720.0717 E_long = -19526.0184 Press = -440.2506
	+Volume = 10895.6213
	+SHAKE stats (type/ave/delta) on step 320000
	+ 2 1.09008 7.50694e-07
	+ 4 0.94507 0
	+ 5 1.00008 6.73489e-06
	+ 6 109.47 0.000525186
	+---------------- Step 320000 ----- CPU = 1053.8310 (sec) ----------------
	+TotEng = -3401.0514 KinEng = 660.4270 Temp = 304.8985
	+PotEng = -4061.4784 E_bond = 0.8991 E_angle = 3.7158
	+E_dihed = 0.2499 E_impro = 0.0000 E_vdwl = 818.4545
	+E_coul = 14640.7445 E_long = -19525.5421 Press = 663.0706
	+Volume = 11007.5899
	+SHAKE stats (type/ave/delta) on step 325000
	+ 2 1.09008 5.53606e-07
	+ 4 0.945072 0
	+ 5 1.00008 5.40471e-06
	+ 6 109.47 0.000468089
	+---------------- Step 325000 ----- CPU = 1071.2632 (sec) ----------------
	+TotEng = -3374.9945 KinEng = 614.0168 Temp = 283.4723
	+PotEng = -3989.0112 E_bond = 0.0395 E_angle = 7.4693
	+E_dihed = 0.5965 E_impro = 0.0000 E_vdwl = 781.6853
	+E_coul = 14746.9011 E_long = -19525.7029 Press = 165.3373
	+Volume = 11108.8193
	+SHAKE stats (type/ave/delta) on step 330000
	+ 2 1.09003 1.91812e-07
	+ 4 0.945029 0
	+ 5 1.00003 4.84014e-06
	+ 6 109.47 0.000340902
	+---------------- Step 330000 ----- CPU = 1088.4067 (sec) ----------------
	+TotEng = -3394.2631 KinEng = 660.7362 Temp = 305.0412
	+PotEng = -4054.9992 E_bond = 0.1397 E_angle = 5.6122
	+E_dihed = 1.3431 E_impro = 0.0000 E_vdwl = 759.8662
	+E_coul = 14704.7107 E_long = -19526.6711 Press = 101.3962
	+Volume = 10695.6199
	+SHAKE stats (type/ave/delta) on step 335000
	+ 2 1.0899 1.52466e-06
	+ 4 0.944909 0
	+ 5 0.999905 4.3372e-06
	+ 6 109.47 0.000531076
	+---------------- Step 335000 ----- CPU = 1105.8140 (sec) ----------------
	+TotEng = -3350.3404 KinEng = 657.0600 Temp = 303.3440
	+PotEng = -4007.4004 E_bond = 0.2534 E_angle = 1.1779
	+E_dihed = 3.7944 E_impro = 0.0000 E_vdwl = 797.0058
	+E_coul = 14715.0371 E_long = -19524.6690 Press = 566.8058
	+Volume = 11139.1792
	+SHAKE stats (type/ave/delta) on step 340000
	+ 2 1.08998 2.3296e-06
	+ 4 0.944986 0
	+ 5 0.999986 6.5766e-06
	+ 6 109.47 0.000672176
	+---------------- Step 340000 ----- CPU = 1123.1132 (sec) ----------------
	+TotEng = -3396.1034 KinEng = 656.5946 Temp = 303.1292
	+PotEng = -4052.6980 E_bond = 2.2197 E_angle = 2.7377
	+E_dihed = 0.5413 E_impro = 0.0000 E_vdwl = 789.9139
	+E_coul = 14675.4450 E_long = -19523.5555 Press = 575.4243
	+Volume = 10905.0795
	+SHAKE stats (type/ave/delta) on step 345000
	+ 2 1.09001 3.91209e-07
	+ 4 0.945005 0
	+ 5 1.00001 5.23309e-06
	+ 6 109.47 0.000541478
	+---------------- Step 345000 ----- CPU = 1140.4575 (sec) ----------------
	+TotEng = -3389.2901 KinEng = 653.8130 Temp = 301.8450
	+PotEng = -4043.1032 E_bond = 1.3153 E_angle = 2.8867
	+E_dihed = 0.1857 E_impro = 0.0000 E_vdwl = 830.5153
	+E_coul = 14647.5254 E_long = -19525.5315 Press = 1340.6856
	+Volume = 10859.8099
	+SHAKE stats (type/ave/delta) on step 350000
	+ 2 1.08999 4.12366e-06
	+ 4 0.944987 0
	+ 5 0.999987 1.33567e-05
	+ 6 109.47 0.00180333
	+---------------- Step 350000 ----- CPU = 1157.8290 (sec) ----------------
	+TotEng = -3358.0203 KinEng = 638.0409 Temp = 294.5635
	+PotEng = -3996.0612 E_bond = 0.2005 E_angle = 3.7662
	+E_dihed = 1.6394 E_impro = 0.0000 E_vdwl = 794.1154
	+E_coul = 14728.4209 E_long = -19524.2035 Press = 862.3975
	+Volume = 10861.4145
	+SHAKE stats (type/ave/delta) on step 355000
	+ 2 1.08985 4.97865e-06
	+ 4 0.944873 0
	+ 5 0.999867 8.55247e-06
	+ 6 109.47 0.000812995
	+---------------- Step 355000 ----- CPU = 1174.7983 (sec) ----------------
	+TotEng = -3400.7895 KinEng = 645.2788 Temp = 297.9051
	+PotEng = -4046.0683 E_bond = 1.7732 E_angle = 2.8910
	+E_dihed = 0.3361 E_impro = 0.0000 E_vdwl = 815.8316
	+E_coul = 14655.4790 E_long = -19522.3793 Press = 508.0470
	+Volume = 11002.0132
	+SHAKE stats (type/ave/delta) on step 360000
	+ 2 1.09003 1.2677e-06
	+ 4 0.945027 0
	+ 5 1.00003 3.54576e-06
	+ 6 109.47 0.000381191
	+---------------- Step 360000 ----- CPU = 1191.8724 (sec) ----------------
	+TotEng = -3364.7046 KinEng = 644.4080 Temp = 297.5030
	+PotEng = -4009.1126 E_bond = 0.1562 E_angle = 5.6545
	+E_dihed = 0.3922 E_impro = 0.0000 E_vdwl = 751.0579
	+E_coul = 14758.1044 E_long = -19524.4777 Press = -66.1039
	+Volume = 10890.6232
	+SHAKE stats (type/ave/delta) on step 365000
	+ 2 1.09011 1.53932e-06
	+ 4 0.945093 0
	+ 5 1.0001 6.53976e-06
	+ 6 109.47 0.000620583
	+---------------- Step 365000 ----- CPU = 1208.9354 (sec) ----------------
	+TotEng = -3374.1005 KinEng = 665.6413 Temp = 307.3058
	+PotEng = -4039.7418 E_bond = 2.4683 E_angle = 5.9103
	+E_dihed = 0.2360 E_impro = 0.0000 E_vdwl = 840.2634
	+E_coul = 14633.9733 E_long = -19522.5930 Press = 1058.5462
	+Volume = 11054.9992
	+SHAKE stats (type/ave/delta) on step 370000
	+ 2 1.09001 7.85954e-07
	+ 4 0.945007 0
	+ 5 1.00001 5.65626e-06
	+ 6 109.47 0.000720764
	+---------------- Step 370000 ----- CPU = 1226.1804 (sec) ----------------
	+TotEng = -3457.9433 KinEng = 614.3117 Temp = 283.6085
	+PotEng = -4072.2550 E_bond = 0.6714 E_angle = 3.7390
	+E_dihed = 0.7909 E_impro = 0.0000 E_vdwl = 776.7063
	+E_coul = 14664.8205 E_long = -19518.9831 Press = -569.0736
	+Volume = 10973.8529
	+SHAKE stats (type/ave/delta) on step 375000
	+ 2 1.08995 6.35202e-07
	+ 4 0.944956 0
	+ 5 0.999955 4.83314e-06
	+ 6 109.47 0.000489793
	+---------------- Step 375000 ----- CPU = 1243.3345 (sec) ----------------
	+TotEng = -3400.9387 KinEng = 666.8594 Temp = 307.8681
	+PotEng = -4067.7981 E_bond = 0.4734 E_angle = 3.8153
	+E_dihed = 3.1182 E_impro = 0.0000 E_vdwl = 847.7864
	+E_coul = 14603.8701 E_long = -19526.8614 Press = 1021.3188
	+Volume = 11120.4803
	+SHAKE stats (type/ave/delta) on step 380000
	+ 2 1.08992 1.19737e-06
	+ 4 0.944931 0
	+ 5 0.999928 4.35719e-06
	+ 6 109.47 0.000543346
	+---------------- Step 380000 ----- CPU = 1258.7443 (sec) ----------------
	+TotEng = -3396.1025 KinEng = 654.0505 Temp = 301.9547
	+PotEng = -4050.1530 E_bond = 0.4436 E_angle = 4.1508
	+E_dihed = 0.9697 E_impro = 0.0000 E_vdwl = 813.5728
	+E_coul = 14653.3188 E_long = -19522.6087 Press = 782.4612
	+Volume = 10867.8760
	+SHAKE stats (type/ave/delta) on step 385000
	+ 2 1.08998 3.76999e-07
	+ 4 0.944982 0
	+ 5 0.999981 4.78201e-06
	+ 6 109.47 0.00042623
	+---------------- Step 385000 ----- CPU = 1274.1500 (sec) ----------------
	+TotEng = -3385.3844 KinEng = 658.0257 Temp = 303.7899
	+PotEng = -4043.4101 E_bond = 0.4190 E_angle = 3.2068
	+E_dihed = 0.6781 E_impro = 0.0000 E_vdwl = 741.1491
	+E_coul = 14735.7197 E_long = -19524.5827 Press = -674.6062
	+Volume = 11007.1962
	+SHAKE stats (type/ave/delta) on step 390000
	+ 2 1.08997 3.1716e-07
	+ 4 0.944972 0
	+ 5 0.999971 3.89273e-06
	+ 6 109.47 0.000455018
	+---------------- Step 390000 ----- CPU = 1289.3729 (sec) ----------------
	+TotEng = -3337.9827 KinEng = 669.7354 Temp = 309.1959
	+PotEng = -4007.7181 E_bond = 4.5357 E_angle = 2.5775
	+E_dihed = 0.2029 E_impro = 0.0000 E_vdwl = 707.8490
	+E_coul = 14799.8807 E_long = -19522.7640 Press = -1691.5155
	+Volume = 11368.8605
	+SHAKE stats (type/ave/delta) on step 395000
	+ 2 1.08989 5.77479e-07
	+ 4 0.944907 0
	+ 5 0.9999 5.45326e-06
	+ 6 109.47 0.000480698
	+---------------- Step 395000 ----- CPU = 1304.4150 (sec) ----------------
	+TotEng = -3381.0268 KinEng = 644.5147 Temp = 297.5523
	+PotEng = -4025.5415 E_bond = 1.0958 E_angle = 2.1326
	+E_dihed = 1.2384 E_impro = 0.0000 E_vdwl = 753.4816
	+E_coul = 14740.7629 E_long = -19524.2528 Press = 170.9164
	+Volume = 10751.2667
	+SHAKE stats (type/ave/delta) on step 400000
	+ 2 1.08991 1.80739e-06
	+ 4 0.944919 0
	+ 5 0.999915 7.62658e-06
	+ 6 109.47 0.0006159
	+---------------- Step 400000 ----- CPU = 1319.3375 (sec) ----------------
	+TotEng = -3341.4244 KinEng = 659.8895 Temp = 304.6503
	+PotEng = -4001.3139 E_bond = 0.6876 E_angle = 5.2884
	+E_dihed = 0.0939 E_impro = 0.0000 E_vdwl = 714.5154
	+E_coul = 14799.4326 E_long = -19521.3318 Press = -1046.0972
	+Volume = 11015.2172
	+SHAKE stats (type/ave/delta) on step 405000
	+ 2 1.09006 1.60026e-06
	+ 4 0.945052 0
	+ 5 1.00006 4.76107e-06
	+ 6 109.47 0.000425771
	+---------------- Step 405000 ----- CPU = 1335.8011 (sec) ----------------
	+TotEng = -3287.0280 KinEng = 653.4161 Temp = 301.6618
	+PotEng = -3940.4442 E_bond = 0.5876 E_angle = 3.7802
	+E_dihed = 0.0252 E_impro = 0.0000 E_vdwl = 730.2816
	+E_coul = 14845.9596 E_long = -19521.0785 Press = -233.2719
	+Volume = 11041.7228
	+SHAKE stats (type/ave/delta) on step 410000
	+ 2 1.08992 2.24393e-06
	+ 4 0.944929 0
	+ 5 0.999925 7.79285e-06
	+ 6 109.47 0.000542957
	+---------------- Step 410000 ----- CPU = 1352.0268 (sec) ----------------
	+TotEng = -3343.8564 KinEng = 680.5934 Temp = 314.2087
	+PotEng = -4024.4497 E_bond = 0.1067 E_angle = 2.0996
	+E_dihed = 0.1673 E_impro = 0.0000 E_vdwl = 826.7883
	+E_coul = 14667.2260 E_long = -19520.8377 Press = 1385.0894
	+Volume = 10817.6505
	+SHAKE stats (type/ave/delta) on step 415000
	+ 2 1.08999 5.23042e-07
	+ 4 0.94499 0
	+ 5 0.99999 5.34202e-06
	+ 6 109.47 0.00042026
	+---------------- Step 415000 ----- CPU = 1368.9173 (sec) ----------------
	+TotEng = -3371.1595 KinEng = 666.0480 Temp = 307.4935
	+PotEng = -4037.2075 E_bond = 1.0189 E_angle = 2.9733
	+E_dihed = 0.3542 E_impro = 0.0000 E_vdwl = 803.3436
	+E_coul = 14680.6231 E_long = -19525.5207 Press = 609.0351
	+Volume = 10964.4967
	+SHAKE stats (type/ave/delta) on step 420000
	+ 2 1.08995 6.06822e-07
	+ 4 0.944957 0
	+ 5 0.999956 5.60492e-06
	+ 6 109.47 0.000499585
	+---------------- Step 420000 ----- CPU = 1385.4254 (sec) ----------------
	+TotEng = -3342.6701 KinEng = 662.1957 Temp = 305.7150
	+PotEng = -4004.8657 E_bond = 1.6467 E_angle = 2.5987
	+E_dihed = 1.1463 E_impro = 0.0000 E_vdwl = 770.1435
	+E_coul = 14743.0877 E_long = -19523.4886 Press = 662.7588
	+Volume = 10813.6058
	+SHAKE stats (type/ave/delta) on step 425000
	+ 2 1.09001 1.06731e-06
	+ 4 0.945006 6.66134e-16
	+ 5 1.00001 5.73519e-06
	+ 6 109.47 0.000436467
	+---------------- Step 425000 ----- CPU = 1402.0412 (sec) ----------------
	+TotEng = -3390.2382 KinEng = 622.1198 Temp = 287.2133
	+PotEng = -4012.3580 E_bond = 0.2718 E_angle = 3.5510
	+E_dihed = 0.1512 E_impro = 0.0000 E_vdwl = 741.6027
	+E_coul = 14765.9406 E_long = -19523.8753 Press = -397.8047
	+Volume = 10895.9889
	+SHAKE stats (type/ave/delta) on step 430000
	+ 2 1.08991 5.78176e-07
	+ 4 0.944923 0
	+ 5 0.999919 4.33668e-06
	+ 6 109.47 0.000456808
	+---------------- Step 430000 ----- CPU = 1418.5571 (sec) ----------------
	+TotEng = -3393.3257 KinEng = 623.1686 Temp = 287.6974
	+PotEng = -4016.4943 E_bond = 0.0060 E_angle = 4.2521
	+E_dihed = 1.0972 E_impro = 0.0000 E_vdwl = 754.9174
	+E_coul = 14746.1825 E_long = -19522.9496 Press = -51.1085
	+Volume = 10880.4527
	+SHAKE stats (type/ave/delta) on step 435000
	+ 2 1.08999 9.29352e-07
	+ 4 0.944989 0
	+ 5 0.99999 4.32397e-06
	+ 6 109.47 0.000454042
	+---------------- Step 435000 ----- CPU = 1435.1253 (sec) ----------------
	+TotEng = -3347.3481 KinEng = 652.1489 Temp = 301.0767
	+PotEng = -3999.4969 E_bond = 1.0698 E_angle = 3.3082
	+E_dihed = 1.1117 E_impro = 0.0000 E_vdwl = 781.8085
	+E_coul = 14737.4645 E_long = -19524.2597 Press = 545.6903
	+Volume = 10808.3791
	+SHAKE stats (type/ave/delta) on step 440000
	+ 2 1.08999 9.15212e-07
	+ 4 0.944993 0
	+ 5 0.999994 8.61666e-06
	+ 6 109.47 0.000549382
	+---------------- Step 440000 ----- CPU = 1451.8081 (sec) ----------------
	+TotEng = -3370.0299 KinEng = 650.4285 Temp = 300.2825
	+PotEng = -4020.4584 E_bond = 1.1808 E_angle = 3.9673
	+E_dihed = 2.7690 E_impro = 0.0000 E_vdwl = 753.1585
	+E_coul = 14740.6407 E_long = -19522.1747 Press = -175.5310
	+Volume = 10997.6450
	+SHAKE stats (type/ave/delta) on step 445000
	+ 2 1.0899 4.92689e-08
	+ 4 0.944912 0
	+ 5 0.999907 4.42843e-06
	+ 6 109.47 0.000350105
	+---------------- Step 445000 ----- CPU = 1468.6414 (sec) ----------------
	+TotEng = -3431.4568 KinEng = 637.3101 Temp = 294.2262
	+PotEng = -4068.7670 E_bond = 0.5773 E_angle = 4.6647
	+E_dihed = 0.5318 E_impro = 0.0000 E_vdwl = 842.7847
	+E_coul = 14609.6143 E_long = -19526.9397 Press = 896.6420
	+Volume = 10913.2081
	+SHAKE stats (type/ave/delta) on step 450000
	+ 2 1.09001 2.71028e-06
	+ 4 0.945004 0
	+ 5 1.00001 7.33031e-06
	+ 6 109.47 0.000592013
	+---------------- Step 450000 ----- CPU = 1485.5911 (sec) ----------------
	+TotEng = -3357.8457 KinEng = 672.7443 Temp = 310.5850
	+PotEng = -4030.5900 E_bond = 0.5015 E_angle = 5.6604
	+E_dihed = 0.8723 E_impro = 0.0000 E_vdwl = 724.2378
	+E_coul = 14762.9363 E_long = -19524.7983 Press = -438.5461
	+Volume = 10701.3685
	+SHAKE stats (type/ave/delta) on step 455000
	+ 2 1.09009 8.88855e-07
	+ 4 0.945074 0
	+ 5 1.00008 5.59272e-06
	+ 6 109.47 0.000482408
	+---------------- Step 455000 ----- CPU = 1502.1922 (sec) ----------------
	+TotEng = -3417.0352 KinEng = 618.1849 Temp = 285.3966
	+PotEng = -4035.2201 E_bond = 0.2009 E_angle = 4.2584
	+E_dihed = 0.2602 E_impro = 0.0000 E_vdwl = 740.6779
	+E_coul = 14743.4611 E_long = -19524.0786 Press = -404.5270
	+Volume = 10896.3826
	+SHAKE stats (type/ave/delta) on step 460000
	+ 2 1.08995 3.23681e-06
	+ 4 0.944956 0
	+ 5 0.999954 6.5967e-06
	+ 6 109.47 0.000550404
	+---------------- Step 460000 ----- CPU = 1518.8475 (sec) ----------------
	+TotEng = -3429.9728 KinEng = 639.4982 Temp = 295.2363
	+PotEng = -4069.4711 E_bond = 0.2252 E_angle = 8.7515
	+E_dihed = 1.0502 E_impro = 0.0000 E_vdwl = 741.2107
	+E_coul = 14703.3123 E_long = -19524.0210 Press = -599.8092
	+Volume = 10852.9270
	+SHAKE stats (type/ave/delta) on step 465000
	+ 2 1.09001 3.26702e-07
	+ 4 0.945009 0
	+ 5 1.00001 3.98256e-06
	+ 6 109.47 0.000347361
	+---------------- Step 465000 ----- CPU = 1535.5349 (sec) ----------------
	+TotEng = -3396.1531 KinEng = 638.3398 Temp = 294.7015
	+PotEng = -4034.4929 E_bond = 0.4798 E_angle = 6.5089
	+E_dihed = 0.1084 E_impro = 0.0000 E_vdwl = 811.2719
	+E_coul = 14672.3552 E_long = -19525.2170 Press = 965.9626
	+Volume = 10801.5903
	+SHAKE stats (type/ave/delta) on step 470000
	+ 2 1.09001 1.02709e-06
	+ 4 0.94501 0
	+ 5 1.00001 6.23374e-06
	+ 6 109.47 0.000556454
	+---------------- Step 470000 ----- CPU = 1552.4197 (sec) ----------------
	+TotEng = -3439.0759 KinEng = 631.4943 Temp = 291.5412
	+PotEng = -4070.5702 E_bond = 0.1215 E_angle = 4.7027
	+E_dihed = 0.3742 E_impro = 0.0000 E_vdwl = 792.3427
	+E_coul = 14658.2959 E_long = -19526.4072 Press = 370.3188
	+Volume = 10786.9617
	+SHAKE stats (type/ave/delta) on step 475000
	+ 2 1.08993 1.64749e-06
	+ 4 0.94494 0
	+ 5 0.999937 6.95141e-06
	+ 6 109.47 0.000777176
	+---------------- Step 475000 ----- CPU = 1569.0853 (sec) ----------------
	+TotEng = -3370.0810 KinEng = 641.5207 Temp = 296.1700
	+PotEng = -4011.6017 E_bond = 0.1605 E_angle = 4.3252
	+E_dihed = 2.8585 E_impro = 0.0000 E_vdwl = 803.8742
	+E_coul = 14698.9386 E_long = -19521.7586 Press = 711.0633
	+Volume = 11020.9659
	+SHAKE stats (type/ave/delta) on step 480000
	+ 2 1.09001 2.96347e-07
	+ 4 0.945012 0
	+ 5 1.00001 3.68444e-06
	+ 6 109.47 0.000387062
	+---------------- Step 480000 ----- CPU = 1585.7367 (sec) ----------------
	+TotEng = -3326.0508 KinEng = 657.2689 Temp = 303.4405
	+PotEng = -3983.3197 E_bond = 0.3373 E_angle = 5.2392
	+E_dihed = 0.4116 E_impro = 0.0000 E_vdwl = 741.6009
	+E_coul = 14792.6470 E_long = -19523.5559 Press = -174.9075
	+Volume = 10971.8890
	+SHAKE stats (type/ave/delta) on step 485000
	+ 2 1.09003 1.52518e-06
	+ 4 0.945022 0
	+ 5 1.00002 4.95675e-06
	+ 6 109.47 0.000458824
	+---------------- Step 485000 ----- CPU = 1602.4959 (sec) ----------------
	+TotEng = -3370.9165 KinEng = 644.8641 Temp = 297.7136
	+PotEng = -4015.7806 E_bond = 0.8026 E_angle = 5.3537
	+E_dihed = 3.0510 E_impro = 0.0000 E_vdwl = 778.5588
	+E_coul = 14719.5251 E_long = -19523.0718 Press = 417.6082
	+Volume = 10877.4888
	+SHAKE stats (type/ave/delta) on step 490000
	+ 2 1.08989 1.51165e-06
	+ 4 0.944906 0
	+ 5 0.999901 4.55963e-06
	+ 6 109.47 0.000464789
	+---------------- Step 490000 ----- CPU = 1619.3830 (sec) ----------------
	+TotEng = -3377.0790 KinEng = 644.1970 Temp = 297.4056
	+PotEng = -4021.2760 E_bond = 0.0464 E_angle = 6.1495
	+E_dihed = 1.1580 E_impro = 0.0000 E_vdwl = 801.7749
	+E_coul = 14694.2582 E_long = -19524.6630 Press = 749.2262
	+Volume = 10936.5783
	+SHAKE stats (type/ave/delta) on step 495000
	+ 2 1.08997 6.66632e-07
	+ 4 0.944971 0
	+ 5 0.999971 4.26714e-06
	+ 6 109.47 0.000359576
	+---------------- Step 495000 ----- CPU = 1636.5346 (sec) ----------------
	+TotEng = -3330.0378 KinEng = 648.1560 Temp = 299.2334
	+PotEng = -3978.1939 E_bond = 0.3641 E_angle = 4.4694
	+E_dihed = 0.2110 E_impro = 0.0000 E_vdwl = 740.7256
	+E_coul = 14797.6664 E_long = -19521.6304 Press = -122.9939
	+Volume = 11068.0287
	+SHAKE stats (type/ave/delta) on step 500000
	+ 2 1.09002 3.6892e-06
	+ 4 0.945011 0
	+ 5 1.00002 1.68297e-05
	+ 6 109.47 0.000959669
	+---------------- Step 500000 ----- CPU = 1653.6499 (sec) ----------------
	+TotEng = -3393.0723 KinEng = 648.4887 Temp = 299.3870
	+PotEng = -4041.5610 E_bond = 0.4871 E_angle = 3.9903
	+E_dihed = 0.0887 E_impro = 0.0000 E_vdwl = 759.9683
	+E_coul = 14717.4403 E_long = -19523.5357 Press = -869.1048
	+Volume = 11214.0144
	+SHAKE stats (type/ave/delta) on step 505000
	+ 2 1.08998 1.27946e-06
	+ 4 0.944983 0
	+ 5 0.999983 7.92992e-06
	+ 6 109.47 0.000868958
	+---------------- Step 505000 ----- CPU = 1669.4122 (sec) ----------------
	+TotEng = -3382.3634 KinEng = 680.5425 Temp = 314.1852
	+PotEng = -4062.9059 E_bond = 1.0808 E_angle = 4.2784
	+E_dihed = 0.4004 E_impro = 0.0000 E_vdwl = 724.0884
	+E_coul = 14735.1967 E_long = -19527.9505 Press = -871.1084
	+Volume = 10886.5091
	+SHAKE stats (type/ave/delta) on step 510000
	+ 2 1.09006 7.81721e-07
	+ 4 0.945051 0
	+ 5 1.00005 6.37118e-06
	+ 6 109.47 0.000622826
	+---------------- Step 510000 ----- CPU = 1685.1774 (sec) ----------------
	+TotEng = -3393.8284 KinEng = 632.9900 Temp = 292.2317
	+PotEng = -4026.8184 E_bond = 0.7866 E_angle = 3.5353
	+E_dihed = 0.3177 E_impro = 0.0000 E_vdwl = 797.6889
	+E_coul = 14691.9942 E_long = -19521.1411 Press = 406.8740
	+Volume = 11070.4658
	+SHAKE stats (type/ave/delta) on step 515000
	+ 2 1.08992 1.14244e-06
	+ 4 0.944931 0
	+ 5 0.999927 5.20337e-06
	+ 6 109.47 0.000535923
	+---------------- Step 515000 ----- CPU = 1700.9513 (sec) ----------------
	+TotEng = -3407.7412 KinEng = 662.6632 Temp = 305.9309
	+PotEng = -4070.4044 E_bond = 0.2972 E_angle = 5.1339
	+E_dihed = 1.2970 E_impro = 0.0000 E_vdwl = 784.7618
	+E_coul = 14663.5895 E_long = -19525.4838 Press = -16.6519
	+Volume = 10875.8599
	+SHAKE stats (type/ave/delta) on step 520000
	+ 2 1.0899 2.20884e-06
	+ 4 0.944913 0
	+ 5 0.999909 6.78812e-06
	+ 6 109.47 0.000683026
	+---------------- Step 520000 ----- CPU = 1716.2659 (sec) ----------------
	+TotEng = -3455.8176 KinEng = 624.6776 Temp = 288.3941
	+PotEng = -4080.4953 E_bond = 0.5049 E_angle = 3.1651
	+E_dihed = 0.4036 E_impro = 0.0000 E_vdwl = 784.8227
	+E_coul = 14654.2418 E_long = -19523.6334 Press = -350.5367
	+Volume = 10947.0154
	+SHAKE stats (type/ave/delta) on step 525000
	+ 2 1.08995 1.47469e-06
	+ 4 0.944959 0
	+ 5 0.999957 7.67192e-06
	+ 6 109.47 0.000662299
	+---------------- Step 525000 ----- CPU = 1732.0612 (sec) ----------------
	+TotEng = -3443.7886 KinEng = 624.5098 Temp = 288.3167
	+PotEng = -4068.2984 E_bond = 0.0455 E_angle = 4.5661
	+E_dihed = 0.3720 E_impro = 0.0000 E_vdwl = 794.2425
	+E_coul = 14658.4947 E_long = -19526.0193 Press = -192.0671
	+Volume = 11074.0206
	+SHAKE stats (type/ave/delta) on step 530000
	+ 2 1.08999 7.32769e-07
	+ 4 0.944988 0
	+ 5 0.999989 5.54523e-06
	+ 6 109.47 0.000441393
	+---------------- Step 530000 ----- CPU = 1748.8820 (sec) ----------------
	+TotEng = -3419.8957 KinEng = 620.0495 Temp = 286.2575
	+PotEng = -4039.9451 E_bond = 2.3578 E_angle = 3.0514
	+E_dihed = 0.8041 E_impro = 0.0000 E_vdwl = 874.6601
	+E_coul = 14604.2936 E_long = -19525.1122 Press = 2316.7030
	+Volume = 10809.7855
	+SHAKE stats (type/ave/delta) on step 535000
	+ 2 1.08987 2.79455e-06
	+ 4 0.944888 0
	+ 5 0.999881 8.60595e-06
	+ 6 109.47 0.000728732
	+---------------- Step 535000 ----- CPU = 1765.2893 (sec) ----------------
	+TotEng = -3306.7571 KinEng = 677.8057 Temp = 312.9217
	+PotEng = -3984.5628 E_bond = 0.0183 E_angle = 3.3556
	+E_dihed = 1.3503 E_impro = 0.0000 E_vdwl = 781.2852
	+E_coul = 14755.4618 E_long = -19526.0340 Press = 924.5610
	+Volume = 10864.5960
	+SHAKE stats (type/ave/delta) on step 540000
	+ 2 1.08997 4.26147e-07
	+ 4 0.944976 0
	+ 5 0.999975 6.15011e-06
	+ 6 109.47 0.000487554
	+---------------- Step 540000 ----- CPU = 1781.4518 (sec) ----------------
	+TotEng = -3374.9598 KinEng = 649.0543 Temp = 299.6481
	+PotEng = -4024.0141 E_bond = 0.6901 E_angle = 3.1557
	+E_dihed = 0.3464 E_impro = 0.0000 E_vdwl = 782.0326
	+E_coul = 14713.7595 E_long = -19523.9984 Press = 311.4259
	+Volume = 10873.6537
	+SHAKE stats (type/ave/delta) on step 545000
	+ 2 1.09008 2.7972e-06
	+ 4 0.945069 0
	+ 5 1.00007 8.42275e-06
	+ 6 109.47 0.000729401
	+---------------- Step 545000 ----- CPU = 1798.2041 (sec) ----------------
	+TotEng = -3363.2827 KinEng = 643.8556 Temp = 297.2480
	+PotEng = -4007.1383 E_bond = 0.6162 E_angle = 4.1576
	+E_dihed = 1.9247 E_impro = 0.0000 E_vdwl = 777.0079
	+E_coul = 14733.6089 E_long = -19524.4534 Press = 137.1874
	+Volume = 11001.8032
	+SHAKE stats (type/ave/delta) on step 550000
	+ 2 1.08981 5.80618e-07
	+ 4 0.944839 0
	+ 5 0.99983 3.9528e-06
	+ 6 109.47 0.000373209
	+---------------- Step 550000 ----- CPU = 1815.0824 (sec) ----------------
	+TotEng = -3457.9358 KinEng = 634.4982 Temp = 292.9280
	+PotEng = -4092.4340 E_bond = 0.2718 E_angle = 5.1544
	+E_dihed = 0.8334 E_impro = 0.0000 E_vdwl = 733.0731
	+E_coul = 14693.5660 E_long = -19525.3326 Press = -1356.9833
	+Volume = 11036.1128
	+SHAKE stats (type/ave/delta) on step 555000
	+ 2 1.08993 1.83051e-06
	+ 4 0.944942 0
	+ 5 0.999939 4.04421e-06
	+ 6 109.47 0.000404012
	+---------------- Step 555000 ----- CPU = 1831.8119 (sec) ----------------
	+TotEng = -3419.3223 KinEng = 638.6669 Temp = 294.8525
	+PotEng = -4057.9892 E_bond = 0.3750 E_angle = 2.8854
	+E_dihed = 0.7681 E_impro = 0.0000 E_vdwl = 826.5958
	+E_coul = 14636.9528 E_long = -19525.5664 Press = 1086.7927
	+Volume = 10871.5024
	+SHAKE stats (type/ave/delta) on step 560000
	+ 2 1.08998 9.19455e-07
	+ 4 0.944979 0
	+ 5 0.999979 4.12021e-06
	+ 6 109.47 0.000432057
	+---------------- Step 560000 ----- CPU = 1848.5241 (sec) ----------------
	+TotEng = -3412.1027 KinEng = 642.1783 Temp = 296.4737
	+PotEng = -4054.2810 E_bond = 0.4458 E_angle = 2.0328
	+E_dihed = 1.5502 E_impro = 0.0000 E_vdwl = 756.7921
	+E_coul = 14710.0991 E_long = -19525.2009 Press = -25.7503
	+Volume = 10669.8619
	+SHAKE stats (type/ave/delta) on step 565000
	+ 2 1.09007 1.28648e-06
	+ 4 0.945058 0
	+ 5 1.00006 1.0484e-05
	+ 6 109.47 0.000888594
	+---------------- Step 565000 ----- CPU = 1865.3965 (sec) ----------------
	+TotEng = -3385.3111 KinEng = 636.3873 Temp = 293.8001
	+PotEng = -4021.6984 E_bond = 0.6260 E_angle = 3.5896
	+E_dihed = 0.5828 E_impro = 0.0000 E_vdwl = 748.9134
	+E_coul = 14746.6855 E_long = -19522.0957 Press = -47.0357
	+Volume = 10785.4215
	+SHAKE stats (type/ave/delta) on step 570000
	+ 2 1.08995 8.03426e-07
	+ 4 0.944958 1.44329e-15
	+ 5 0.999956 8.12303e-06
	+ 6 109.47 0.000612885
	+---------------- Step 570000 ----- CPU = 1881.9727 (sec) ----------------
	+TotEng = -3373.4685 KinEng = 651.4872 Temp = 300.7713
	+PotEng = -4024.9557 E_bond = 0.1310 E_angle = 2.3577
	+E_dihed = 0.5990 E_impro = 0.0000 E_vdwl = 762.4715
	+E_coul = 14735.2187 E_long = -19525.7336 Press = -428.7381
	+Volume = 11129.0028
	+SHAKE stats (type/ave/delta) on step 575000
	+ 2 1.09004 6.0499e-07
	+ 4 0.945037 0
	+ 5 1.00004 3.81811e-06
	+ 6 109.47 0.000461844
	+---------------- Step 575000 ----- CPU = 1898.6891 (sec) ----------------
	+TotEng = -3385.8465 KinEng = 656.0085 Temp = 302.8586
	+PotEng = -4041.8550 E_bond = 0.1710 E_angle = 7.1030
	+E_dihed = 0.4709 E_impro = 0.0000 E_vdwl = 773.4015
	+E_coul = 14704.3124 E_long = -19527.3138 Press = -141.5534
	+Volume = 11005.0281
	+SHAKE stats (type/ave/delta) on step 580000
	+ 2 1.09015 1.80916e-06
	+ 4 0.945128 0
	+ 5 1.00014 6.76263e-06
	+ 6 109.47 0.000668751
	+---------------- Step 580000 ----- CPU = 1915.3442 (sec) ----------------
	+TotEng = -3406.0555 KinEng = 636.5984 Temp = 293.8976
	+PotEng = -4042.6540 E_bond = 0.5673 E_angle = 5.7173
	+E_dihed = 1.4719 E_impro = 0.0000 E_vdwl = 798.5427
	+E_coul = 14673.3396 E_long = -19522.2928 Press = 517.7641
	+Volume = 10893.5510
	+SHAKE stats (type/ave/delta) on step 585000
	+ 2 1.08999 1.43827e-06
	+ 4 0.944995 0
	+ 5 0.999994 6.87023e-06
	+ 6 109.47 0.000455201
	+---------------- Step 585000 ----- CPU = 1932.1765 (sec) ----------------
	+TotEng = -3359.6348 KinEng = 638.8281 Temp = 294.9269
	+PotEng = -3998.4628 E_bond = 0.2231 E_angle = 3.0225
	+E_dihed = 0.9528 E_impro = 0.0000 E_vdwl = 727.3115
	+E_coul = 14793.4471 E_long = -19523.4199 Press = -726.9474
	+Volume = 11112.4710
	+SHAKE stats (type/ave/delta) on step 590000
	+ 2 1.08995 4.45304e-06
	+ 4 0.94496 0
	+ 5 0.999959 8.51957e-06
	+ 6 109.47 0.000744028
	+---------------- Step 590000 ----- CPU = 1948.8703 (sec) ----------------
	+TotEng = -3353.6447 KinEng = 654.1609 Temp = 302.0056
	+PotEng = -4007.8056 E_bond = 0.4431 E_angle = 5.2678
	+E_dihed = 2.6987 E_impro = 0.0000 E_vdwl = 774.9805
	+E_coul = 14733.0767 E_long = -19524.2723 Press = -187.5332
	+Volume = 11232.5645
	+SHAKE stats (type/ave/delta) on step 595000
	+ 2 1.09003 3.59692e-06
	+ 4 0.945029 0
	+ 5 1.00003 9.62297e-06
	+ 6 109.47 0.00101026
	+---------------- Step 595000 ----- CPU = 1965.5788 (sec) ----------------
	+TotEng = -3427.0144 KinEng = 644.9055 Temp = 297.7327
	+PotEng = -4071.9199 E_bond = 0.3055 E_angle = 3.2346
	+E_dihed = 0.1120 E_impro = 0.0000 E_vdwl = 790.5445
	+E_coul = 14659.7794 E_long = -19525.8958 Press = -21.9216
	+Volume = 10885.9795
	+SHAKE stats (type/ave/delta) on step 600000
	+ 2 1.09002 3.63464e-07
	+ 4 0.945017 0
	+ 5 1.00002 3.89083e-06
	+ 6 109.47 0.000378641
	+---------------- Step 600000 ----- CPU = 1982.4631 (sec) ----------------
	+TotEng = -3391.8244 KinEng = 641.2314 Temp = 296.0365
	+PotEng = -4033.0558 E_bond = 0.1273 E_angle = 5.1785
	+E_dihed = 0.4577 E_impro = 0.0000 E_vdwl = 780.4353
	+E_coul = 14706.0186 E_long = -19525.2731 Press = 53.8015
	+Volume = 11026.1352
	+SHAKE stats (type/ave/delta) on step 605000
	+ 2 1.08997 3.89215e-06
	+ 4 0.944979 0
	+ 5 0.999977 1.04308e-05
	+ 6 109.47 0.000948888
	+---------------- Step 605000 ----- CPU = 1999.0487 (sec) ----------------
	+TotEng = -3332.6348 KinEng = 658.7212 Temp = 304.1110
	+PotEng = -3991.3559 E_bond = 0.7185 E_angle = 4.9603
	+E_dihed = 0.6309 E_impro = 0.0000 E_vdwl = 799.9139
	+E_coul = 14726.6715 E_long = -19524.2511 Press = 1421.2980
	+Volume = 10765.9404
	+SHAKE stats (type/ave/delta) on step 610000
	+ 2 1.09007 1.00772e-06
	+ 4 0.945059 0
	+ 5 1.00006 6.84919e-06
	+ 6 109.47 0.000609613
	+---------------- Step 610000 ----- CPU = 2015.8078 (sec) ----------------
	+TotEng = -3382.2400 KinEng = 632.9158 Temp = 292.1974
	+PotEng = -4015.1558 E_bond = 1.1332 E_angle = 4.3723
	+E_dihed = 0.8049 E_impro = 0.0000 E_vdwl = 758.1861
	+E_coul = 14743.1371 E_long = -19522.7894 Press = -295.5942
	+Volume = 10964.7547
	+SHAKE stats (type/ave/delta) on step 615000
	+ 2 1.09016 9.04182e-08
	+ 4 0.945138 0
	+ 5 1.00015 3.61485e-06
	+ 6 109.47 0.000350307
	+---------------- Step 615000 ----- CPU = 2032.3506 (sec) ----------------
	+TotEng = -3361.7780 KinEng = 645.3683 Temp = 297.9464
	+PotEng = -4007.1463 E_bond = 0.1831 E_angle = 6.2125
	+E_dihed = 0.5802 E_impro = 0.0000 E_vdwl = 772.8743
	+E_coul = 14736.0904 E_long = -19523.0867 Press = 226.2977
	+Volume = 11037.1669
	+SHAKE stats (type/ave/delta) on step 620000
	+ 2 1.09005 4.00626e-06
	+ 4 0.945042 0
	+ 5 1.00004 1.11813e-05
	+ 6 109.47 0.000854289
	+---------------- Step 620000 ----- CPU = 2048.8197 (sec) ----------------
	+TotEng = -3390.9219 KinEng = 644.1474 Temp = 297.3827
	+PotEng = -4035.0693 E_bond = 2.4789 E_angle = 5.3080
	+E_dihed = 0.3232 E_impro = 0.0000 E_vdwl = 795.5821
	+E_coul = 14683.8181 E_long = -19522.5797 Press = 477.6736
	+Volume = 10758.6400
	+SHAKE stats (type/ave/delta) on step 625000
	+ 2 1.08993 9.01572e-07
	+ 4 0.944943 0
	+ 5 0.99994 5.88495e-06
	+ 6 109.47 0.000459987
	+---------------- Step 625000 ----- CPU = 2065.1872 (sec) ----------------
	+TotEng = -3341.4003 KinEng = 658.0705 Temp = 303.8106
	+PotEng = -3999.4707 E_bond = 0.0879 E_angle = 4.1536
	+E_dihed = 0.3626 E_impro = 0.0000 E_vdwl = 763.3885
	+E_coul = 14756.3052 E_long = -19523.7685 Press = 263.9200
	+Volume = 11048.0377
	+SHAKE stats (type/ave/delta) on step 630000
	+ 2 1.09008 4.0552e-07
	+ 4 0.945067 0
	+ 5 1.00007 3.80097e-06
	+ 6 109.47 0.000373687
	+---------------- Step 630000 ----- CPU = 2080.7214 (sec) ----------------
	+TotEng = -3383.3076 KinEng = 661.2133 Temp = 305.2615
	+PotEng = -4044.5209 E_bond = 0.7228 E_angle = 5.3979
	+E_dihed = 0.1487 E_impro = 0.0000 E_vdwl = 726.9963
	+E_coul = 14746.7355 E_long = -19524.5222 Press = -735.9769
	+Volume = 10971.2497
	+SHAKE stats (type/ave/delta) on step 635000
	+ 2 1.08995 4.83585e-07
	+ 4 0.944955 0
	+ 5 0.999953 5.20233e-06
	+ 6 109.47 0.000442198
	+---------------- Step 635000 ----- CPU = 2096.2886 (sec) ----------------
	+TotEng = -3381.1018 KinEng = 632.0386 Temp = 291.7924
	+PotEng = -4013.1404 E_bond = 0.4550 E_angle = 3.7050
	+E_dihed = 0.9980 E_impro = 0.0000 E_vdwl = 762.5608
	+E_coul = 14742.8332 E_long = -19523.6924 Press = 501.0542
	+Volume = 10581.4404
	+SHAKE stats (type/ave/delta) on step 640000
	+ 2 1.09004 1.10029e-06
	+ 4 0.945034 0
	+ 5 1.00004 4.68367e-06
	+ 6 109.47 0.000418042
	+---------------- Step 640000 ----- CPU = 2111.9401 (sec) ----------------
	+TotEng = -3433.7665 KinEng = 632.5628 Temp = 292.0344
	+PotEng = -4066.3293 E_bond = 1.1181 E_angle = 3.7478
	+E_dihed = 0.1054 E_impro = 0.0000 E_vdwl = 771.5090
	+E_coul = 14681.4695 E_long = -19524.2791 Press = -350.4283
	+Volume = 10977.4857
	+SHAKE stats (type/ave/delta) on step 645000
	+ 2 1.08999 1.14258e-06
	+ 4 0.94499 0
	+ 5 0.99999 4.84649e-06
	+ 6 109.47 0.000514074
	+---------------- Step 645000 ----- CPU = 2127.8913 (sec) ----------------
	+TotEng = -3392.8217 KinEng = 613.8882 Temp = 283.4130
	+PotEng = -4006.7098 E_bond = 0.5503 E_angle = 1.9460
	+E_dihed = 0.0171 E_impro = 0.0000 E_vdwl = 740.4303
	+E_coul = 14775.0338 E_long = -19524.6874 Press = -960.3374
	+Volume = 11162.0216
	+SHAKE stats (type/ave/delta) on step 650000
	+ 2 1.08999 1.18795e-06
	+ 4 0.944989 0
	+ 5 0.99999 8.62951e-06
	+ 6 109.47 0.000665256
	+---------------- Step 650000 ----- CPU = 2143.7987 (sec) ----------------
	+TotEng = -3379.8869 KinEng = 680.5795 Temp = 314.2023
	+PotEng = -4060.4664 E_bond = 0.3250 E_angle = 3.1568
	+E_dihed = 1.0308 E_impro = 0.0000 E_vdwl = 743.1038
	+E_coul = 14714.6850 E_long = -19522.7677 Press = -651.4285
	+Volume = 10871.1094
	+SHAKE stats (type/ave/delta) on step 655000
	+ 2 1.08993 1.16214e-06
	+ 4 0.944939 0
	+ 5 0.999936 3.75661e-06
	+ 6 109.47 0.000391245
	+---------------- Step 655000 ----- CPU = 2160.7801 (sec) ----------------
	+TotEng = -3338.2694 KinEng = 655.0226 Temp = 302.4035
	+PotEng = -3993.2920 E_bond = 1.0948 E_angle = 3.2623
	+E_dihed = 0.0786 E_impro = 0.0000 E_vdwl = 761.5168
	+E_coul = 14764.4705 E_long = -19523.7150 Press = -200.2034
	+Volume = 11230.5996
	+SHAKE stats (type/ave/delta) on step 660000
	+ 2 1.09006 9.54499e-07
	+ 4 0.945054 0
	+ 5 1.00006 3.83511e-06
	+ 6 109.47 0.0003994
	+---------------- Step 660000 ----- CPU = 2177.4954 (sec) ----------------
	+TotEng = -3299.2721 KinEng = 670.4007 Temp = 309.5030
	+PotEng = -3969.6728 E_bond = 0.4709 E_angle = 4.7160
	+E_dihed = 0.2331 E_impro = 0.0000 E_vdwl = 760.6538
	+E_coul = 14787.7774 E_long = -19523.5240 Press = 521.5078
	+Volume = 10878.0820
	+SHAKE stats (type/ave/delta) on step 665000
	+ 2 1.09001 3.96802e-06
	+ 4 0.945013 0
	+ 5 1.00001 1.1595e-05
	+ 6 109.47 0.000781327
	+---------------- Step 665000 ----- CPU = 2194.0072 (sec) ----------------
	+TotEng = -3373.2611 KinEng = 638.1207 Temp = 294.6004
	+PotEng = -4011.3819 E_bond = 0.3379 E_angle = 3.3448
	+E_dihed = 0.7986 E_impro = 0.0000 E_vdwl = 719.4718
	+E_coul = 14790.6900 E_long = -19526.0251 Press = -813.8978
	+Volume = 10903.4579
	+SHAKE stats (type/ave/delta) on step 670000
	+ 2 1.08997 1.27437e-06
	+ 4 0.94497 0
	+ 5 0.999969 5.07431e-06
	+ 6 109.47 0.000485576
	+---------------- Step 670000 ----- CPU = 2210.9822 (sec) ----------------
	+TotEng = -3394.9452 KinEng = 644.7915 Temp = 297.6801
	+PotEng = -4039.7367 E_bond = 0.1685 E_angle = 3.5506
	+E_dihed = 0.9383 E_impro = 0.0000 E_vdwl = 686.9271
	+E_coul = 14795.3221 E_long = -19526.6432 Press = -1718.8436
	+Volume = 10949.1526
	+SHAKE stats (type/ave/delta) on step 675000
	+ 2 1.08996 1.06636e-06
	+ 4 0.944962 0
	+ 5 0.999962 4.79586e-06
	+ 6 109.47 0.000694253
	+---------------- Step 675000 ----- CPU = 2227.7682 (sec) ----------------
	+TotEng = -3427.2262 KinEng = 637.3277 Temp = 294.2343
	+PotEng = -4064.5539 E_bond = 0.9837 E_angle = 4.0225
	+E_dihed = 0.5557 E_impro = 0.0000 E_vdwl = 781.5461
	+E_coul = 14672.7785 E_long = -19524.4403 Press = 380.2276
	+Volume = 10761.0599
	+SHAKE stats (type/ave/delta) on step 680000
	+ 2 1.0901 6.73787e-07
	+ 4 0.945088 0
	+ 5 1.00009 4.88273e-06
	+ 6 109.47 0.000451222
	+---------------- Step 680000 ----- CPU = 2245.0250 (sec) ----------------
	+TotEng = -3417.4682 KinEng = 659.9508 Temp = 304.6786
	+PotEng = -4077.4190 E_bond = 0.1560 E_angle = 3.6896
	+E_dihed = 0.2875 E_impro = 0.0000 E_vdwl = 756.6546
	+E_coul = 14686.9923 E_long = -19525.1990 Press = -515.7447
	+Volume = 10829.5186
	+SHAKE stats (type/ave/delta) on step 685000
	+ 2 1.09 1.84605e-06
	+ 4 0.944997 0
	+ 5 0.999999 8.12759e-06
	+ 6 109.47 0.00065012
	+---------------- Step 685000 ----- CPU = 2261.8838 (sec) ----------------
	+TotEng = -3451.6837 KinEng = 636.0240 Temp = 293.6324
	+PotEng = -4087.7077 E_bond = 1.2157 E_angle = 3.2001
	+E_dihed = 1.7698 E_impro = 0.0000 E_vdwl = 811.7225
	+E_coul = 14618.0671 E_long = -19523.6830 Press = 669.7807
	+Volume = 10731.7311
	+SHAKE stats (type/ave/delta) on step 690000
	+ 2 1.08991 1.50339e-06
	+ 4 0.94492 0
	+ 5 0.999917 9.70959e-06
	+ 6 109.47 0.000637995
	+---------------- Step 690000 ----- CPU = 2278.9168 (sec) ----------------
	+TotEng = -3392.3814 KinEng = 653.6006 Temp = 301.7469
	+PotEng = -4045.9820 E_bond = 1.5704 E_angle = 6.1084
	+E_dihed = 1.8420 E_impro = 0.0000 E_vdwl = 784.8589
	+E_coul = 14682.6936 E_long = -19523.0554 Press = -143.9003
	+Volume = 11058.3179
	+SHAKE stats (type/ave/delta) on step 695000
	+ 2 1.08999 6.68906e-06
	+ 4 0.944995 0
	+ 5 0.999996 1.04656e-05
	+ 6 109.47 0.000847128
	+---------------- Step 695000 ----- CPU = 2295.4044 (sec) ----------------
	+TotEng = -3375.1354 KinEng = 652.8897 Temp = 301.4188
	+PotEng = -4028.0252 E_bond = 0.7906 E_angle = 5.7754
	+E_dihed = 1.2712 E_impro = 0.0000 E_vdwl = 760.3818
	+E_coul = 14725.8304 E_long = -19522.0746 Press = -378.1877
	+Volume = 11101.4550
	+SHAKE stats (type/ave/delta) on step 700000
	+ 2 1.09011 4.7823e-07
	+ 4 0.945096 0
	+ 5 1.0001 4.75318e-06
	+ 6 109.47 0.000483187
	+---------------- Step 700000 ----- CPU = 2311.8399 (sec) ----------------
	+TotEng = -3410.3445 KinEng = 672.1026 Temp = 310.2887
	+PotEng = -4082.4471 E_bond = 2.0874 E_angle = 4.2979
	+E_dihed = 0.1582 E_impro = 0.0000 E_vdwl = 782.6019
	+E_coul = 14653.6061 E_long = -19525.1985 Press = -301.4008
	+Volume = 10879.6530
	+SHAKE stats (type/ave/delta) on step 705000
	+ 2 1.08987 2.76545e-06
	+ 4 0.944889 0
	+ 5 0.999883 7.75452e-06
	+ 6 109.47 0.00060266
	+---------------- Step 705000 ----- CPU = 2328.4910 (sec) ----------------
	+TotEng = -3375.0050 KinEng = 636.1284 Temp = 293.6806
	+PotEng = -4011.1334 E_bond = 0.0391 E_angle = 5.9031
	+E_dihed = 0.8404 E_impro = 0.0000 E_vdwl = 707.9153
	+E_coul = 14800.1424 E_long = -19525.9735 Press = -1152.7971
	+Volume = 10996.2518
	+SHAKE stats (type/ave/delta) on step 710000
	+ 2 1.09 1.47497e-06
	+ 4 0.944999 3.33067e-16
	+ 5 1 6.35816e-06
	+ 6 109.47 0.000476458
	+---------------- Step 710000 ----- CPU = 2345.1819 (sec) ----------------
	+TotEng = -3404.5250 KinEng = 657.6858 Temp = 303.6330
	+PotEng = -4062.2108 E_bond = 0.0930 E_angle = 8.0852
	+E_dihed = 0.9411 E_impro = 0.0000 E_vdwl = 833.4096
	+E_coul = 14616.4197 E_long = -19521.1594 Press = 757.7900
	+Volume = 11008.2078
	+SHAKE stats (type/ave/delta) on step 715000
	+ 2 1.09004 2.7133e-07
	+ 4 0.945035 0
	+ 5 1.00004 5.0765e-06
	+ 6 109.47 0.000427261
	+---------------- Step 715000 ----- CPU = 2361.9533 (sec) ----------------
	+TotEng = -3383.0713 KinEng = 637.2468 Temp = 294.1969
	+PotEng = -4020.3181 E_bond = 0.5830 E_angle = 2.4103
	+E_dihed = 1.4641 E_impro = 0.0000 E_vdwl = 750.5715
	+E_coul = 14748.3732 E_long = -19523.7203 Press = -65.0236
	+Volume = 10945.8813
	+SHAKE stats (type/ave/delta) on step 720000
	+ 2 1.09005 1.08453e-06
	+ 4 0.945042 0
	+ 5 1.00005 5.24543e-06
	+ 6 109.47 0.000401172
	+---------------- Step 720000 ----- CPU = 2378.7742 (sec) ----------------
	+TotEng = -3419.3571 KinEng = 636.5518 Temp = 293.8761
	+PotEng = -4055.9089 E_bond = 1.7217 E_angle = 2.3594
	+E_dihed = 0.1587 E_impro = 0.0000 E_vdwl = 766.2898
	+E_coul = 14698.7625 E_long = -19525.2011 Press = -106.3371
	+Volume = 10795.2171
	+SHAKE stats (type/ave/delta) on step 725000
	+ 2 1.09004 8.60825e-07
	+ 4 0.945031 0
	+ 5 1.00003 4.46576e-06
	+ 6 109.47 0.000456992
	+---------------- Step 725000 ----- CPU = 2395.2016 (sec) ----------------
	+TotEng = -3356.1907 KinEng = 663.9835 Temp = 306.5404
	+PotEng = -4020.1742 E_bond = 0.5104 E_angle = 4.7678
	+E_dihed = 1.1409 E_impro = 0.0000 E_vdwl = 767.0581
	+E_coul = 14730.8143 E_long = -19524.4658 Press = 85.0776
	+Volume = 10900.5085
	+SHAKE stats (type/ave/delta) on step 730000
	+ 2 1.09006 6.22037e-07
	+ 4 0.945048 0
	+ 5 1.00005 4.52861e-06
	+ 6 109.47 0.000378751
	+---------------- Step 730000 ----- CPU = 2411.6978 (sec) ----------------
	+TotEng = -3415.5899 KinEng = 623.4666 Temp = 287.8350
	+PotEng = -4039.0566 E_bond = 0.0159 E_angle = 5.3281
	+E_dihed = 0.0947 E_impro = 0.0000 E_vdwl = 743.1674
	+E_coul = 14734.9287 E_long = -19522.5913 Press = -858.2383
	+Volume = 11061.5377
	+SHAKE stats (type/ave/delta) on step 735000
	+ 2 1.09003 6.53372e-07
	+ 4 0.945024 0
	+ 5 1.00003 4.10883e-06
	+ 6 109.47 0.000486168
	+---------------- Step 735000 ----- CPU = 2428.5319 (sec) ----------------
	+TotEng = -3353.3328 KinEng = 629.1624 Temp = 290.4646
	+PotEng = -3982.4952 E_bond = 1.2833 E_angle = 7.0045
	+E_dihed = 1.4477 E_impro = 0.0000 E_vdwl = 724.1212
	+E_coul = 14808.4403 E_long = -19524.7923 Press = -742.4345
	+Volume = 11034.2855
	+SHAKE stats (type/ave/delta) on step 740000
	+ 2 1.08995 4.91087e-06
	+ 4 0.944955 0
	+ 5 0.999954 8.21075e-06
	+ 6 109.47 0.000857949
	+---------------- Step 740000 ----- CPU = 2445.8361 (sec) ----------------
	+TotEng = -3399.5624 KinEng = 675.4637 Temp = 311.8405
	+PotEng = -4075.0261 E_bond = 1.5994 E_angle = 4.1828
	+E_dihed = 0.2443 E_impro = 0.0000 E_vdwl = 787.2512
	+E_coul = 14658.3599 E_long = -19526.6636 Press = 85.0082
	+Volume = 11023.3945
	+SHAKE stats (type/ave/delta) on step 745000
	+ 2 1.09007 8.63753e-07
	+ 4 0.945062 0
	+ 5 1.00007 5.29244e-06
	+ 6 109.47 0.000497228
	+---------------- Step 745000 ----- CPU = 2462.1998 (sec) ----------------
	+TotEng = -3446.4943 KinEng = 632.3081 Temp = 291.9169
	+PotEng = -4078.8024 E_bond = 0.2799 E_angle = 4.8706
	+E_dihed = 0.4296 E_impro = 0.0000 E_vdwl = 795.0044
	+E_coul = 14648.2099 E_long = -19527.5969 Press = -37.5579
	+Volume = 11018.5477
	+SHAKE stats (type/ave/delta) on step 750000
	+ 2 1.08998 3.37554e-06
	+ 4 0.944981 0
	+ 5 0.999981 9.77923e-06
	+ 6 109.47 0.000958666
	+---------------- Step 750000 ----- CPU = 2479.2899 (sec) ----------------
	+TotEng = -3313.2384 KinEng = 682.2871 Temp = 314.9906
	+PotEng = -3995.5254 E_bond = 0.0919 E_angle = 5.4825
	+E_dihed = 0.2428 E_impro = 0.0000 E_vdwl = 769.8103
	+E_coul = 14755.4440 E_long = -19526.5970 Press = -84.5914
	+Volume = 11181.0169
	+SHAKE stats (type/ave/delta) on step 755000
	+ 2 1.08997 5.38679e-07
	+ 4 0.94497 0
	+ 5 0.999969 3.76369e-06
	+ 6 109.47 0.000422756
	+---------------- Step 755000 ----- CPU = 2494.4824 (sec) ----------------
	+TotEng = -3355.1562 KinEng = 654.4692 Temp = 302.1480
	+PotEng = -4009.6253 E_bond = 0.3303 E_angle = 4.3375
	+E_dihed = 1.3029 E_impro = 0.0000 E_vdwl = 777.3543
	+E_coul = 14728.6470 E_long = -19521.5973 Press = 76.9401
	+Volume = 11221.9869
	+SHAKE stats (type/ave/delta) on step 760000
	+ 2 1.09 2.14549e-07
	+ 4 0.945 0
	+ 5 1 3.75182e-06
	+ 6 109.47 0.000424065
	+---------------- Step 760000 ----- CPU = 2510.0472 (sec) ----------------
	+TotEng = -3333.6318 KinEng = 623.1910 Temp = 287.7078
	+PotEng = -3956.8228 E_bond = 1.3506 E_angle = 2.7575
	+E_dihed = 0.2224 E_impro = 0.0000 E_vdwl = 728.6118
	+E_coul = 14835.1080 E_long = -19524.8732 Press = -451.9537
	+Volume = 11042.3242
	+SHAKE stats (type/ave/delta) on step 765000
	+ 2 1.0899 1.33506e-06
	+ 4 0.944912 0
	+ 5 0.999908 6.23788e-06
	+ 6 109.47 0.000479289
	+---------------- Step 765000 ----- CPU = 2525.4214 (sec) ----------------
	+TotEng = -3383.6365 KinEng = 650.8214 Temp = 300.4639
	+PotEng = -4034.4579 E_bond = 1.5394 E_angle = 3.5237
	+E_dihed = 0.2340 E_impro = 0.0000 E_vdwl = 719.2269
	+E_coul = 14765.3307 E_long = -19524.3127 Press = -1108.2565
	+Volume = 11071.9525
	+SHAKE stats (type/ave/delta) on step 770000
	+ 2 1.09 1.81888e-07
	+ 4 0.944996 0
	+ 5 0.999996 4.15705e-06
	+ 6 109.47 0.000368952
	+---------------- Step 770000 ----- CPU = 2540.6311 (sec) ----------------
	+TotEng = -3410.0422 KinEng = 624.6251 Temp = 288.3699
	+PotEng = -4034.6673 E_bond = 0.3836 E_angle = 3.7222
	+E_dihed = 1.1695 E_impro = 0.0000 E_vdwl = 798.7539
	+E_coul = 14686.2009 E_long = -19524.8974 Press = 859.7046
	+Volume = 10783.3247
	+SHAKE stats (type/ave/delta) on step 775000
	+ 2 1.08984 1.05707e-07
	+ 4 0.944864 1.44329e-15
	+ 5 0.999857 3.45067e-06
	+ 6 109.47 0.000365441
	+---------------- Step 775000 ----- CPU = 2556.0652 (sec) ----------------
	+TotEng = -3362.3490 KinEng = 638.2882 Temp = 294.6777
	+PotEng = -4000.6372 E_bond = 0.3050 E_angle = 3.3470
	+E_dihed = 0.1445 E_impro = 0.0000 E_vdwl = 768.7525
	+E_coul = 14751.2861 E_long = -19524.4724 Press = 529.0621
	+Volume = 10751.9570
	+SHAKE stats (type/ave/delta) on step 780000
	+ 2 1.09007 4.87174e-07
	+ 4 0.945064 0
	+ 5 1.00007 7.26359e-06
	+ 6 109.47 0.000449812
	+---------------- Step 780000 ----- CPU = 2573.0040 (sec) ----------------
	+TotEng = -3382.9031 KinEng = 660.2247 Temp = 304.8051
	+PotEng = -4043.1278 E_bond = 0.6095 E_angle = 5.4466
	+E_dihed = 1.0010 E_impro = 0.0000 E_vdwl = 747.3875
	+E_coul = 14726.4889 E_long = -19524.0614 Press = -172.6642
	+Volume = 10785.7032
	+SHAKE stats (type/ave/delta) on step 785000
	+ 2 1.09011 1.59697e-06
	+ 4 0.945096 0
	+ 5 1.0001 7.91446e-06
	+ 6 109.47 0.000673622
	+---------------- Step 785000 ----- CPU = 2589.8993 (sec) ----------------
	+TotEng = -3418.4403 KinEng = 641.3510 Temp = 296.0917
	+PotEng = -4059.7913 E_bond = 1.8450 E_angle = 2.7684
	+E_dihed = 0.8972 E_impro = 0.0000 E_vdwl = 755.0241
	+E_coul = 14703.2792 E_long = -19523.6052 Press = -545.3346
	+Volume = 10883.9931
	+SHAKE stats (type/ave/delta) on step 790000
	+ 2 1.09005 1.16873e-06
	+ 4 0.945041 0
	+ 5 1.00004 4.81891e-06
	+ 6 109.47 0.000768013
	+---------------- Step 790000 ----- CPU = 2606.6342 (sec) ----------------
	+TotEng = -3386.0782 KinEng = 640.2510 Temp = 295.5839
	+PotEng = -4026.3292 E_bond = 0.9437 E_angle = 2.9346
	+E_dihed = 0.5450 E_impro = 0.0000 E_vdwl = 770.5248
	+E_coul = 14724.5263 E_long = -19525.8036 Press = -71.9315
	+Volume = 11018.2590
	+SHAKE stats (type/ave/delta) on step 795000
	+ 2 1.08999 1.83724e-07
	+ 4 0.944995 0
	+ 5 0.999995 3.73724e-06
	+ 6 109.47 0.000374569
	+---------------- Step 795000 ----- CPU = 2623.0680 (sec) ----------------
	+TotEng = -3348.6060 KinEng = 688.1258 Temp = 317.6861
	+PotEng = -4036.7318 E_bond = 0.5016 E_angle = 4.9448
	+E_dihed = 0.8799 E_impro = 0.0000 E_vdwl = 749.3805
	+E_coul = 14733.5949 E_long = -19526.0334 Press = -220.4055
	+Volume = 10953.0332
	+SHAKE stats (type/ave/delta) on step 800000
	+ 2 1.09001 1.9673e-07
	+ 4 0.945005 0
	+ 5 1.00001 3.80442e-06
	+ 6 109.47 0.000371244
	+---------------- Step 800000 ----- CPU = 2639.8882 (sec) ----------------
	+TotEng = -3320.6269 KinEng = 655.3311 Temp = 302.5459
	+PotEng = -3975.9580 E_bond = 0.7558 E_angle = 5.6874
	+E_dihed = 2.3708 E_impro = 0.0000 E_vdwl = 728.9088
	+E_coul = 14809.3692 E_long = -19523.0500 Press = -340.5045
	+Volume = 10906.7727
	+SHAKE stats (type/ave/delta) on step 805000
	+ 2 1.08994 5.0155e-07
	+ 4 0.944952 0
	+ 5 0.999948 4.01737e-06
	+ 6 109.47 0.000351628
	+---------------- Step 805000 ----- CPU = 2656.7770 (sec) ----------------
	+TotEng = -3371.2581 KinEng = 666.3401 Temp = 307.6284
	+PotEng = -4037.5982 E_bond = 0.1205 E_angle = 3.1289
	+E_dihed = 0.3302 E_impro = 0.0000 E_vdwl = 767.6212
	+E_coul = 14715.2046 E_long = -19524.0036 Press = -131.4616
	+Volume = 10866.5170
	+SHAKE stats (type/ave/delta) on step 810000
	+ 2 1.08996 3.23673e-07
	+ 4 0.944968 0
	+ 5 0.999968 5.2336e-06
	+ 6 109.47 0.000385289
	+---------------- Step 810000 ----- CPU = 2673.6444 (sec) ----------------
	+TotEng = -3371.8048 KinEng = 632.4909 Temp = 292.0013
	+PotEng = -4004.2957 E_bond = 0.1565 E_angle = 3.2632
	+E_dihed = 0.4125 E_impro = 0.0000 E_vdwl = 727.5521
	+E_coul = 14790.8352 E_long = -19526.5152 Press = -929.4582
	+Volume = 11156.8704
	+SHAKE stats (type/ave/delta) on step 815000
	+ 2 1.09006 8.91726e-07
	+ 4 0.945055 0
	+ 5 1.00006 5.1861e-06
	+ 6 109.47 0.000512849
	+---------------- Step 815000 ----- CPU = 2690.5366 (sec) ----------------
	+TotEng = -3441.2663 KinEng = 616.8502 Temp = 284.7805
	+PotEng = -4058.1165 E_bond = 0.7135 E_angle = 3.4736
	+E_dihed = 0.2059 E_impro = 0.0000 E_vdwl = 824.1355
	+E_coul = 14636.4266 E_long = -19523.0718 Press = 860.4043
	+Volume = 10891.9198
	+SHAKE stats (type/ave/delta) on step 820000
	+ 2 1.08997 1.9261e-06
	+ 4 0.944975 0
	+ 5 0.999975 4.45756e-06
	+ 6 109.47 0.000452465
	+---------------- Step 820000 ----- CPU = 2706.9971 (sec) ----------------
	+TotEng = -3273.9058 KinEng = 663.6486 Temp = 306.3858
	+PotEng = -3937.5543 E_bond = 0.0470 E_angle = 6.7176
	+E_dihed = 0.1960 E_impro = 0.0000 E_vdwl = 749.9586
	+E_coul = 14828.1429 E_long = -19522.6164 Press = 816.1692
	+Volume = 10821.0429
	+SHAKE stats (type/ave/delta) on step 825000
	+ 2 1.08988 2.42198e-06
	+ 4 0.944893 0
	+ 5 0.999887 5.79325e-06
	+ 6 109.47 0.000688133
	+---------------- Step 825000 ----- CPU = 2723.5270 (sec) ----------------
	+TotEng = -3374.0886 KinEng = 649.3809 Temp = 299.7989
	+PotEng = -4023.4695 E_bond = 1.7012 E_angle = 5.1670
	+E_dihed = 0.1763 E_impro = 0.0000 E_vdwl = 767.4613
	+E_coul = 14723.8645 E_long = -19521.8400 Press = 188.6651
	+Volume = 10914.4137
	+SHAKE stats (type/ave/delta) on step 830000
	+ 2 1.0899 5.02601e-08
	+ 4 0.944911 0
	+ 5 0.999907 3.90004e-06
	+ 6 109.47 0.000337903
	+---------------- Step 830000 ----- CPU = 2740.0777 (sec) ----------------
	+TotEng = -3335.2220 KinEng = 688.2178 Temp = 317.7286
	+PotEng = -4023.4398 E_bond = 1.5671 E_angle = 2.3303
	+E_dihed = 1.0510 E_impro = 0.0000 E_vdwl = 781.8799
	+E_coul = 14711.6388 E_long = -19521.9070 Press = 314.9521
	+Volume = 11037.1557
	+SHAKE stats (type/ave/delta) on step 835000
	+ 2 1.08998 1.26348e-06
	+ 4 0.944986 0
	+ 5 0.999986 6.97983e-06
	+ 6 109.47 0.000581633
	+---------------- Step 835000 ----- CPU = 2756.6336 (sec) ----------------
	+TotEng = -3391.6733 KinEng = 635.1580 Temp = 293.2326
	+PotEng = -4026.8313 E_bond = 0.4038 E_angle = 2.3776
	+E_dihed = 1.4327 E_impro = 0.0000 E_vdwl = 718.3234
	+E_coul = 14775.7910 E_long = -19525.1598 Press = -815.8271
	+Volume = 10824.9083
	+SHAKE stats (type/ave/delta) on step 840000
	+ 2 1.09003 3.75577e-06
	+ 4 0.945021 0
	+ 5 1.00002 7.70419e-06
	+ 6 109.47 0.00101522
	+---------------- Step 840000 ----- CPU = 2773.2622 (sec) ----------------
	+TotEng = -3343.7422 KinEng = 664.9095 Temp = 306.9679
	+PotEng = -4008.6517 E_bond = 0.0434 E_angle = 3.0327
	+E_dihed = 0.4622 E_impro = 0.0000 E_vdwl = 717.4645
	+E_coul = 14792.0035 E_long = -19521.6580 Press = -930.1611
	+Volume = 11048.3198
	+SHAKE stats (type/ave/delta) on step 845000
	+ 2 1.09002 4.78412e-07
	+ 4 0.945013 0
	+ 5 1.00002 4.94694e-06
	+ 6 109.47 0.000422786
	+---------------- Step 845000 ----- CPU = 2789.8558 (sec) ----------------
	+TotEng = -3388.4628 KinEng = 662.8083 Temp = 305.9979
	+PotEng = -4051.2711 E_bond = 0.0072 E_angle = 6.0290
	+E_dihed = 1.0895 E_impro = 0.0000 E_vdwl = 800.2595
	+E_coul = 14664.1160 E_long = -19522.7722 Press = 220.8247
	+Volume = 11012.9080
	+SHAKE stats (type/ave/delta) on step 850000
	+ 2 1.08998 8.24369e-07
	+ 4 0.944985 0
	+ 5 0.999986 4.77486e-06
	+ 6 109.47 0.000576434
	+---------------- Step 850000 ----- CPU = 2806.6348 (sec) ----------------
	+TotEng = -3399.1144 KinEng = 645.8498 Temp = 298.1687
	+PotEng = -4044.9643 E_bond = 1.5629 E_angle = 5.0187
	+E_dihed = 0.3134 E_impro = 0.0000 E_vdwl = 729.6680
	+E_coul = 14742.0805 E_long = -19523.6080 Press = -823.9776
	+Volume = 10953.7009
	+SHAKE stats (type/ave/delta) on step 855000
	+ 2 1.08994 3.78168e-07
	+ 4 0.944952 0
	+ 5 0.99995 4.99195e-06
	+ 6 109.47 0.000402244
	+---------------- Step 855000 ----- CPU = 2823.5025 (sec) ----------------
	+TotEng = -3355.9374 KinEng = 660.9425 Temp = 305.1365
	+PotEng = -4016.8799 E_bond = 0.2145 E_angle = 4.5131
	+E_dihed = 0.5124 E_impro = 0.0000 E_vdwl = 768.7153
	+E_coul = 14733.7274 E_long = -19524.5626 Press = 176.7393
	+Volume = 10945.5303
	+SHAKE stats (type/ave/delta) on step 860000
	+ 2 1.08993 3.82538e-06
	+ 4 0.944937 0
	+ 5 0.999933 9.29777e-06
	+ 6 109.47 0.000683843
	+---------------- Step 860000 ----- CPU = 2840.5775 (sec) ----------------
	+TotEng = -3380.4679 KinEng = 674.2194 Temp = 311.2660
	+PotEng = -4054.6873 E_bond = 0.2493 E_angle = 3.4538
	+E_dihed = 2.2306 E_impro = 0.0000 E_vdwl = 786.3830
	+E_coul = 14676.3542 E_long = -19523.3582 Press = 302.3681
	+Volume = 10750.4872
	+SHAKE stats (type/ave/delta) on step 865000
	+ 2 1.08993 7.66382e-07
	+ 4 0.944942 0
	+ 5 0.99994 4.39248e-06
	+ 6 109.47 0.000399899
	+---------------- Step 865000 ----- CPU = 2857.3951 (sec) ----------------
	+TotEng = -3396.1616 KinEng = 648.8092 Temp = 299.5349
	+PotEng = -4044.9708 E_bond = 0.0861 E_angle = 2.9846
	+E_dihed = 1.1578 E_impro = 0.0000 E_vdwl = 827.3768
	+E_coul = 14648.7877 E_long = -19525.3639 Press = 1029.3324
	+Volume = 10982.3059
	+SHAKE stats (type/ave/delta) on step 870000
	+ 2 1.08999 5.35942e-07
	+ 4 0.944992 0
	+ 5 0.999993 4.1067e-06
	+ 6 109.47 0.000375542
	+---------------- Step 870000 ----- CPU = 2873.9663 (sec) ----------------
	+TotEng = -3366.4929 KinEng = 676.0949 Temp = 312.1319
	+PotEng = -4042.5878 E_bond = 0.1002 E_angle = 4.5305
	+E_dihed = 1.7458 E_impro = 0.0000 E_vdwl = 829.5263
	+E_coul = 14645.9688 E_long = -19524.4594 Press = 1053.0604
	+Volume = 10950.6117
	+SHAKE stats (type/ave/delta) on step 875000
	+ 2 1.09002 2.13218e-06
	+ 4 0.945013 0
	+ 5 1.00001 1.10822e-05
	+ 6 109.47 0.00102011
	+---------------- Step 875000 ----- CPU = 2890.6972 (sec) ----------------
	+TotEng = -3365.7521 KinEng = 655.6795 Temp = 302.7067
	+PotEng = -4021.4316 E_bond = 0.6889 E_angle = 5.0118
	+E_dihed = 1.0455 E_impro = 0.0000 E_vdwl = 803.3346
	+E_coul = 14694.9116 E_long = -19526.4239 Press = 1041.7591
	+Volume = 10772.7447
	+SHAKE stats (type/ave/delta) on step 880000
	+ 2 1.09 8.62648e-07
	+ 4 0.945 0
	+ 5 1 6.32997e-06
	+ 6 109.47 0.0003784
	+---------------- Step 880000 ----- CPU = 2906.0225 (sec) ----------------
	+TotEng = -3416.3368 KinEng = 660.8594 Temp = 305.0981
	+PotEng = -4077.1962 E_bond = 0.1186 E_angle = 6.3307
	+E_dihed = 0.3171 E_impro = 0.0000 E_vdwl = 787.1343
	+E_coul = 14655.6827 E_long = -19526.7795 Press = -52.1980
	+Volume = 10975.7571
	+SHAKE stats (type/ave/delta) on step 885000
	+ 2 1.09011 8.98832e-07
	+ 4 0.945096 0
	+ 5 1.0001 3.94661e-06
	+ 6 109.47 0.00043648
	+---------------- Step 885000 ----- CPU = 2921.5886 (sec) ----------------
	+TotEng = -3339.2835 KinEng = 652.5110 Temp = 301.2439
	+PotEng = -3991.7946 E_bond = 0.0835 E_angle = 3.3808
	+E_dihed = 0.5090 E_impro = 0.0000 E_vdwl = 743.3199
	+E_coul = 14782.5855 E_long = -19521.6734 Press = -360.8154
	+Volume = 11153.6926
	+SHAKE stats (type/ave/delta) on step 890000
	+ 2 1.09003 9.04918e-07
	+ 4 0.945027 0
	+ 5 1.00003 1.02931e-05
	+ 6 109.47 0.000772613
	+---------------- Step 890000 ----- CPU = 2937.2277 (sec) ----------------
	+TotEng = -3330.3319 KinEng = 700.4795 Temp = 323.3895
	+PotEng = -4030.8115 E_bond = 0.8813 E_angle = 2.6862
	+E_dihed = 0.2658 E_impro = 0.0000 E_vdwl = 786.7229
	+E_coul = 14704.2768 E_long = -19525.6444 Press = 700.4613
	+Volume = 10748.1581
	+SHAKE stats (type/ave/delta) on step 895000
	+ 2 1.08998 3.6334e-06
	+ 4 0.944979 0
	+ 5 0.999978 2.04112e-05
	+ 6 109.47 0.00137142
	+---------------- Step 895000 ----- CPU = 2952.5479 (sec) ----------------
	+TotEng = -3323.2480 KinEng = 659.5385 Temp = 304.4883
	+PotEng = -3982.7865 E_bond = 0.2286 E_angle = 6.3246
	+E_dihed = 1.1963 E_impro = 0.0000 E_vdwl = 753.1129
	+E_coul = 14779.7408 E_long = -19523.3897 Press = -0.2900
	+Volume = 11022.3231
	+SHAKE stats (type/ave/delta) on step 900000
	+ 2 1.08982 1.21114e-06
	+ 4 0.94484 0
	+ 5 0.999831 8.24672e-06
	+ 6 109.47 0.000744494
	+---------------- Step 900000 ----- CPU = 2967.7325 (sec) ----------------
	+TotEng = -3370.2701 KinEng = 638.5510 Temp = 294.7990
	+PotEng = -4008.8211 E_bond = 0.2334 E_angle = 6.3404
	+E_dihed = 0.0535 E_impro = 0.0000 E_vdwl = 789.4961
	+E_coul = 14718.2217 E_long = -19523.1662 Press = 896.2731
	+Volume = 10721.3799
	+SHAKE stats (type/ave/delta) on step 905000
	+ 2 1.08995 1.36016e-06
	+ 4 0.944955 0
	+ 5 0.999953 5.42864e-06
	+ 6 109.47 0.000459895
	+---------------- Step 905000 ----- CPU = 2984.4007 (sec) ----------------
	+TotEng = -3342.1722 KinEng = 655.9521 Temp = 302.8326
	+PotEng = -3998.1244 E_bond = 2.0261 E_angle = 2.1543
	+E_dihed = 0.3387 E_impro = 0.0000 E_vdwl = 705.1080
	+E_coul = 14817.6152 E_long = -19525.3667 Press = -1134.3627
	+Volume = 10880.3568
	+SHAKE stats (type/ave/delta) on step 910000
	+ 2 1.08998 4.77723e-07
	+ 4 0.94498 0
	+ 5 0.99998 4.15679e-06
	+ 6 109.47 0.000374166
	+---------------- Step 910000 ----- CPU = 3000.9641 (sec) ----------------
	+TotEng = -3373.2460 KinEng = 654.7839 Temp = 302.2933
	+PotEng = -4028.0299 E_bond = 0.6764 E_angle = 5.3499
	+E_dihed = 0.1099 E_impro = 0.0000 E_vdwl = 771.0362
	+E_coul = 14717.8987 E_long = -19523.1010 Press = -171.3745
	+Volume = 11039.3952
	+SHAKE stats (type/ave/delta) on step 915000
	+ 2 1.08998 2.33036e-06
	+ 4 0.944983 0
	+ 5 0.999984 6.17526e-06
	+ 6 109.47 0.000535575
	+---------------- Step 915000 ----- CPU = 3017.7353 (sec) ----------------
	+TotEng = -3374.2133 KinEng = 663.3616 Temp = 306.2533
	+PotEng = -4037.5748 E_bond = 0.1058 E_angle = 3.9855
	+E_dihed = 0.1763 E_impro = 0.0000 E_vdwl = 781.2041
	+E_coul = 14699.6347 E_long = -19522.6812 Press = 192.8056
	+Volume = 10969.8227
	+SHAKE stats (type/ave/delta) on step 920000
	+ 2 1.09014 7.75105e-07
	+ 4 0.945121 0
	+ 5 1.00013 6.18893e-06
	+ 6 109.47 0.00044119
	+---------------- Step 920000 ----- CPU = 3034.4551 (sec) ----------------
	+TotEng = -3411.3514 KinEng = 623.0429 Temp = 287.6394
	+PotEng = -4034.3943 E_bond = 0.7169 E_angle = 3.5028
	+E_dihed = 1.3868 E_impro = 0.0000 E_vdwl = 796.9499
	+E_coul = 14685.1734 E_long = -19522.1241 Press = 965.7775
	+Volume = 10706.3957
	+SHAKE stats (type/ave/delta) on step 925000
	+ 2 1.08994 5.11895e-07
	+ 4 0.944949 0
	+ 5 0.999947 4.89733e-06
	+ 6 109.47 0.000392949
	+---------------- Step 925000 ----- CPU = 3050.8700 (sec) ----------------
	+TotEng = -3366.1960 KinEng = 649.0804 Temp = 299.6601
	+PotEng = -4015.2764 E_bond = 0.3137 E_angle = 3.1558
	+E_dihed = 0.1832 E_impro = 0.0000 E_vdwl = 746.8274
	+E_coul = 14758.8880 E_long = -19524.6445 Press = -478.2571
	+Volume = 11082.1812
	+SHAKE stats (type/ave/delta) on step 930000
	+ 2 1.09001 8.33978e-07
	+ 4 0.945007 0
	+ 5 1.00001 6.22718e-06
	+ 6 109.47 0.000472862
	+---------------- Step 930000 ----- CPU = 3067.6857 (sec) ----------------
	+TotEng = -3391.8134 KinEng = 642.4998 Temp = 296.6220
	+PotEng = -4034.3132 E_bond = 0.6822 E_angle = 1.8260
	+E_dihed = 2.8833 E_impro = 0.0000 E_vdwl = 853.4415
	+E_coul = 14631.2899 E_long = -19524.4361 Press = 1310.8264
	+Volume = 11030.8262
	+SHAKE stats (type/ave/delta) on step 935000
	+ 2 1.09008 5.19961e-07
	+ 4 0.94507 0
	+ 5 1.00007 4.82742e-06
	+ 6 109.47 0.000384126
	+---------------- Step 935000 ----- CPU = 3084.4877 (sec) ----------------
	+TotEng = -3457.3454 KinEng = 603.2355 Temp = 278.4950
	+PotEng = -4060.5810 E_bond = 0.5367 E_angle = 2.9704
	+E_dihed = 0.5201 E_impro = 0.0000 E_vdwl = 756.7493
	+E_coul = 14703.3282 E_long = -19524.6856 Press = -614.4755
	+Volume = 10938.7274
	+SHAKE stats (type/ave/delta) on step 940000
	+ 2 1.09008 8.56593e-08
	+ 4 0.945069 0
	+ 5 1.00007 3.61621e-06
	+ 6 109.47 0.000419929
	+---------------- Step 940000 ----- CPU = 3100.8321 (sec) ----------------
	+TotEng = -3353.5149 KinEng = 642.2855 Temp = 296.5231
	+PotEng = -3995.8004 E_bond = 0.5559 E_angle = 5.2623
	+E_dihed = 0.1437 E_impro = 0.0000 E_vdwl = 760.0951
	+E_coul = 14761.5401 E_long = -19523.3975 Press = -43.1378
	+Volume = 11023.7315
	+SHAKE stats (type/ave/delta) on step 945000
	+ 2 1.09003 4.66318e-07
	+ 4 0.945023 0
	+ 5 1.00002 4.11794e-06
	+ 6 109.47 0.00039822
	+---------------- Step 945000 ----- CPU = 3117.2105 (sec) ----------------
	+TotEng = -3400.0876 KinEng = 604.8033 Temp = 279.2188
	+PotEng = -4004.8909 E_bond = 0.1003 E_angle = 4.1677
	+E_dihed = 0.7397 E_impro = 0.0000 E_vdwl = 761.8688
	+E_coul = 14752.0676 E_long = -19523.8349 Press = -315.6216
	+Volume = 11111.5390
	+SHAKE stats (type/ave/delta) on step 950000
	+ 2 1.09013 6.33881e-06
	+ 4 0.945118 0
	+ 5 1.00012 1.05549e-05
	+ 6 109.47 0.00154802
	+---------------- Step 950000 ----- CPU = 3133.5687 (sec) ----------------
	+TotEng = -3363.9380 KinEng = 689.6167 Temp = 318.3745
	+PotEng = -4053.5547 E_bond = 0.6843 E_angle = 5.0815
	+E_dihed = 0.2892 E_impro = 0.0000 E_vdwl = 746.7959
	+E_coul = 14719.8440 E_long = -19526.2496 Press = -521.7596
	+Volume = 10963.0504
	+SHAKE stats (type/ave/delta) on step 955000
	+ 2 1.08999 1.54268e-06
	+ 4 0.944988 0
	+ 5 0.999989 6.76013e-06
	+ 6 109.47 0.000615191
	+---------------- Step 955000 ----- CPU = 3149.8564 (sec) ----------------
	+TotEng = -3397.9521 KinEng = 638.7729 Temp = 294.9015
	+PotEng = -4036.7250 E_bond = 0.2387 E_angle = 5.3141
	+E_dihed = 0.4905 E_impro = 0.0000 E_vdwl = 748.3423
	+E_coul = 14734.3037 E_long = -19525.4142 Press = -621.1441
	+Volume = 11011.9054
	+SHAKE stats (type/ave/delta) on step 960000
	+ 2 1.08999 1.506e-06
	+ 4 0.944992 0
	+ 5 0.999993 6.15893e-06
	+ 6 109.47 0.000526955
	+---------------- Step 960000 ----- CPU = 3166.1722 (sec) ----------------
	+TotEng = -3400.9778 KinEng = 658.9920 Temp = 304.2360
	+PotEng = -4059.9698 E_bond = 1.3533 E_angle = 2.9441
	+E_dihed = 0.2100 E_impro = 0.0000 E_vdwl = 818.3035
	+E_coul = 14641.4416 E_long = -19524.2222 Press = 700.8954
	+Volume = 10875.6193
	+SHAKE stats (type/ave/delta) on step 965000
	+ 2 1.08998 3.78615e-06
	+ 4 0.944981 0
	+ 5 0.999979 5.8408e-06
	+ 6 109.47 0.000831224
	+---------------- Step 965000 ----- CPU = 3182.3475 (sec) ----------------
	+TotEng = -3386.4450 KinEng = 637.5171 Temp = 294.3217
	+PotEng = -4023.9622 E_bond = 0.1587 E_angle = 5.9088
	+E_dihed = 1.0456 E_impro = 0.0000 E_vdwl = 789.8700
	+E_coul = 14702.1048 E_long = -19523.0500 Press = 306.5202
	+Volume = 10894.0080
	+SHAKE stats (type/ave/delta) on step 970000
	+ 2 1.09005 5.9106e-06
	+ 4 0.945047 0
	+ 5 1.00005 1.28707e-05
	+ 6 109.47 0.000995616
	+---------------- Step 970000 ----- CPU = 3198.9088 (sec) ----------------
	+TotEng = -3440.5933 KinEng = 641.7637 Temp = 296.2822
	+PotEng = -4082.3570 E_bond = 0.8048 E_angle = 6.7757
	+E_dihed = 2.1596 E_impro = 0.0000 E_vdwl = 732.5946
	+E_coul = 14701.5723 E_long = -19526.2640 Press = -1179.8510
	+Volume = 10908.5634
	+SHAKE stats (type/ave/delta) on step 975000
	+ 2 1.08998 3.0767e-06
	+ 4 0.94498 0
	+ 5 0.999982 9.25485e-06
	+ 6 109.47 0.000720288
	+---------------- Step 975000 ----- CPU = 3215.3870 (sec) ----------------
	+TotEng = -3317.1708 KinEng = 678.3182 Temp = 313.1583
	+PotEng = -3995.4889 E_bond = 6.2728 E_angle = 7.1562
	+E_dihed = 2.5611 E_impro = 0.0000 E_vdwl = 744.4281
	+E_coul = 14767.8965 E_long = -19523.8037 Press = -437.9984
	+Volume = 10907.4808
	+SHAKE stats (type/ave/delta) on step 980000
	+ 2 1.09004 5.42291e-07
	+ 4 0.945037 0
	+ 5 1.00004 3.42452e-06
	+ 6 109.47 0.000380795
	+---------------- Step 980000 ----- CPU = 3232.0154 (sec) ----------------
	+TotEng = -3329.4174 KinEng = 688.4877 Temp = 317.8532
	+PotEng = -4017.9051 E_bond = 1.4227 E_angle = 4.7828
	+E_dihed = 1.8336 E_impro = 0.0000 E_vdwl = 750.8665
	+E_coul = 14746.4104 E_long = -19523.2211 Press = -244.6664
	+Volume = 11055.0860
	+SHAKE stats (type/ave/delta) on step 985000
	+ 2 1.08988 2.29157e-06
	+ 4 0.944898 0
	+ 5 0.999893 9.72062e-06
	+ 6 109.47 0.0009346
	+---------------- Step 985000 ----- CPU = 3248.7547 (sec) ----------------
	+TotEng = -3356.9617 KinEng = 683.7414 Temp = 315.6620
	+PotEng = -4040.7030 E_bond = 0.4169 E_angle = 5.6816
	+E_dihed = 0.3756 E_impro = 0.0000 E_vdwl = 761.6914
	+E_coul = 14715.3906 E_long = -19524.2592 Press = -592.2044
	+Volume = 11357.5348
	+SHAKE stats (type/ave/delta) on step 990000
	+ 2 1.09007 1.82742e-06
	+ 4 0.94506 0
	+ 5 1.00006 7.23065e-06
	+ 6 109.47 0.000522376
	+---------------- Step 990000 ----- CPU = 3265.4852 (sec) ----------------
	+TotEng = -3366.1447 KinEng = 635.0322 Temp = 293.1745
	+PotEng = -4001.1769 E_bond = 0.2429 E_angle = 7.4957
	+E_dihed = 0.9367 E_impro = 0.0000 E_vdwl = 725.8902
	+E_coul = 14789.0544 E_long = -19524.7968 Press = -412.4462
	+Volume = 10767.4879
	+SHAKE stats (type/ave/delta) on step 995000
	+ 2 1.09001 3.00407e-06
	+ 4 0.945012 0
	+ 5 1.00001 9.2454e-06
	+ 6 109.47 0.000849454
	+---------------- Step 995000 ----- CPU = 3282.0647 (sec) ----------------
	+TotEng = -3397.5895 KinEng = 652.4218 Temp = 301.2027
	+PotEng = -4050.0113 E_bond = 0.3135 E_angle = 4.6724
	+E_dihed = 0.2348 E_impro = 0.0000 E_vdwl = 785.6046
	+E_coul = 14683.3220 E_long = -19524.1585 Press = 119.0939
	+Volume = 10937.9559
	+SHAKE stats (type/ave/delta) on step 1000000
	+ 2 1.09002 1.36639e-06
	+ 4 0.94502 0
	+ 5 1.00002 4.99386e-06
	+ 6 109.47 0.000516248
	+---------------- Step 1000000 ----- CPU = 3298.6513 (sec) ----------------
	+TotEng = -3380.8802 KinEng = 642.9298 Temp = 296.8206
	+PotEng = -4023.8100 E_bond = 0.0074 E_angle = 5.7883
	+E_dihed = 0.8911 E_impro = 0.0000 E_vdwl = 752.4104
	+E_coul = 14742.8641 E_long = -19525.7713 Press = -308.5799
	+Volume = 11125.0815
	+SHAKE stats (type/ave/delta) on step 1005000
	+ 2 1.09005 2.28211e-06
	+ 4 0.945045 0
	+ 5 1.00005 1.75358e-05
	+ 6 109.47 0.00149769
	+---------------- Step 1005000 ----- CPU = 3314.3715 (sec) ----------------
	+TotEng = -3368.0281 KinEng = 650.8883 Temp = 300.4948
	+PotEng = -4018.9164 E_bond = 0.1499 E_angle = 4.8405
	+E_dihed = 1.4136 E_impro = 0.0000 E_vdwl = 756.3772
	+E_coul = 14738.2925 E_long = -19519.9901 Press = -395.4399
	+Volume = 11077.4945
	+SHAKE stats (type/ave/delta) on step 1010000
	+ 2 1.08988 2.4016e-06
	+ 4 0.944899 0
	+ 5 0.999894 6.46558e-06
	+ 6 109.47 0.000594353
	+---------------- Step 1010000 ----- CPU = 3329.5195 (sec) ----------------
	+TotEng = -3398.4506 KinEng = 642.8748 Temp = 296.7952
	+PotEng = -4041.3254 E_bond = 0.2911 E_angle = 3.8428
	+E_dihed = 0.6425 E_impro = 0.0000 E_vdwl = 743.0159
	+E_coul = 14738.3983 E_long = -19527.5159 Press = -793.9780
	+Volume = 11168.7927
	+SHAKE stats (type/ave/delta) on step 1015000
	+ 2 1.09005 9.75408e-07
	+ 4 0.945044 0
	+ 5 1.00005 5.163e-06
	+ 6 109.47 0.000506878
	+---------------- Step 1015000 ----- CPU = 3344.7240 (sec) ----------------
	+TotEng = -3397.3610 KinEng = 631.7916 Temp = 291.6784
	+PotEng = -4029.1526 E_bond = 0.1051 E_angle = 6.1331
	+E_dihed = 0.5446 E_impro = 0.0000 E_vdwl = 771.9679
	+E_coul = 14717.7420 E_long = -19525.6453 Press = -51.7216
	+Volume = 11147.8820
	+SHAKE stats (type/ave/delta) on step 1020000
	+ 2 1.08998 5.53921e-07
	+ 4 0.944981 0
	+ 5 0.999981 4.82816e-06
	+ 6 109.47 0.000430157
	+---------------- Step 1020000 ----- CPU = 3359.8144 (sec) ----------------
	+TotEng = -3404.3977 KinEng = 665.7679 Temp = 307.3642
	+PotEng = -4070.1656 E_bond = 0.3144 E_angle = 3.5774
	+E_dihed = 0.9551 E_impro = 0.0000 E_vdwl = 777.3560
	+E_coul = 14671.1321 E_long = -19523.5006 Press = 68.1536
	+Volume = 10844.1973
	+SHAKE stats (type/ave/delta) on step 1025000
	+ 2 1.08985 5.23429e-06
	+ 4 0.944868 0
	+ 5 0.999862 7.48555e-06
	+ 6 109.47 0.000953885
	+---------------- Step 1025000 ----- CPU = 3375.0325 (sec) ----------------
	+TotEng = -3364.0236 KinEng = 664.8132 Temp = 306.9235
	+PotEng = -4028.8368 E_bond = 0.1305 E_angle = 4.4480
	+E_dihed = 0.2024 E_impro = 0.0000 E_vdwl = 771.0231
	+E_coul = 14720.0976 E_long = -19524.7384 Press = 348.8909
	+Volume = 10752.7136
	+SHAKE stats (type/ave/delta) on step 1030000
	+ 2 1.09004 6.34576e-07
	+ 4 0.945038 0
	+ 5 1.00004 6.15974e-06
	+ 6 109.47 0.000419683
	+---------------- Step 1030000 ----- CPU = 3391.6579 (sec) ----------------
	+TotEng = -3350.5503 KinEng = 642.1776 Temp = 296.4733
	+PotEng = -3992.7279 E_bond = 0.8846 E_angle = 3.9627
	+E_dihed = 0.2099 E_impro = 0.0000 E_vdwl = 732.8094
	+E_coul = 14792.0858 E_long = -19522.6803 Press = -829.7627
	+Volume = 11297.1988
	+SHAKE stats (type/ave/delta) on step 1035000
	+ 2 1.09011 2.02482e-07
	+ 4 0.945098 0
	+ 5 1.0001 4.15356e-06
	+ 6 109.47 0.000415249
	+---------------- Step 1035000 ----- CPU = 3408.0592 (sec) ----------------
	+TotEng = -3387.4099 KinEng = 637.4743 Temp = 294.3020
	+PotEng = -4024.8843 E_bond = 0.4378 E_angle = 4.6235
	+E_dihed = 1.2997 E_impro = 0.0000 E_vdwl = 862.3947
	+E_coul = 14630.8725 E_long = -19524.5125 Press = 2063.8693
	+Volume = 10828.0933
	+SHAKE stats (type/ave/delta) on step 1040000
	+ 2 1.09015 1.80267e-06
	+ 4 0.945131 2.88658e-15
	+ 5 1.00014 6.02072e-06
	+ 6 109.47 0.000832158
	+---------------- Step 1040000 ----- CPU = 3424.4496 (sec) ----------------
	+TotEng = -3396.5195 KinEng = 661.6677 Temp = 305.4713
	+PotEng = -4058.1872 E_bond = 1.4169 E_angle = 5.5218
	+E_dihed = 0.8288 E_impro = 0.0000 E_vdwl = 720.1897
	+E_coul = 14738.8871 E_long = -19525.0315 Press = -802.0783
	+Volume = 10768.8187
	+SHAKE stats (type/ave/delta) on step 1045000
	+ 2 1.08994 4.62007e-07
	+ 4 0.944944 0
	+ 5 0.999945 5.94254e-06
	+ 6 109.47 0.000460563
	+---------------- Step 1045000 ----- CPU = 3441.0998 (sec) ----------------
	+TotEng = -3354.8448 KinEng = 639.4938 Temp = 295.2343
	+PotEng = -3994.3386 E_bond = 0.6262 E_angle = 2.5661
	+E_dihed = 1.0200 E_impro = 0.0000 E_vdwl = 744.2747
	+E_coul = 14781.6909 E_long = -19524.5165 Press = -267.2702
	+Volume = 11097.2857
	+SHAKE stats (type/ave/delta) on step 1050000
	+ 2 1.09002 1.77688e-06
	+ 4 0.945015 0
	+ 5 1.00002 6.21124e-06
	+ 6 109.47 0.0005613
	+---------------- Step 1050000 ----- CPU = 3457.7341 (sec) ----------------
	+TotEng = -3354.1464 KinEng = 670.3131 Temp = 309.4626
	+PotEng = -4024.4594 E_bond = 0.1596 E_angle = 3.5052
	+E_dihed = 0.1054 E_impro = 0.0000 E_vdwl = 717.1682
	+E_coul = 14780.8763 E_long = -19526.2740 Press = -842.5363
	+Volume = 10942.8533
	+SHAKE stats (type/ave/delta) on step 1055000
	+ 2 1.09 1.01191e-06
	+ 4 0.945002 0
	+ 5 1 4.26392e-06
	+ 6 109.47 0.00041179
	+---------------- Step 1055000 ----- CPU = 3474.8382 (sec) ----------------
	+TotEng = -3314.4991 KinEng = 661.6376 Temp = 305.4574
	+PotEng = -3976.1367 E_bond = 0.9339 E_angle = 5.1167
	+E_dihed = 1.1705 E_impro = 0.0000 E_vdwl = 751.7626
	+E_coul = 14786.9876 E_long = -19522.1081 Press = -148.8833
	+Volume = 10998.6827
	+SHAKE stats (type/ave/delta) on step 1060000
	+ 2 1.09005 5.95885e-07
	+ 4 0.94504 0
	+ 5 1.00004 3.80838e-06
	+ 6 109.47 0.00038487
	+---------------- Step 1060000 ----- CPU = 3491.5579 (sec) ----------------
	+TotEng = -3423.5602 KinEng = 634.2410 Temp = 292.8092
	+PotEng = -4057.8012 E_bond = 0.2930 E_angle = 4.6402
	+E_dihed = 0.0771 E_impro = 0.0000 E_vdwl = 818.6353
	+E_coul = 14639.3509 E_long = -19520.7976 Press = 1171.2943
	+Volume = 10782.0686
	+SHAKE stats (type/ave/delta) on step 1065000
	+ 2 1.08997 2.44085e-06
	+ 4 0.94497 0
	+ 5 0.999976 1.01829e-05
	+ 6 109.47 0.000910404
	+---------------- Step 1065000 ----- CPU = 3508.3561 (sec) ----------------
	+TotEng = -3362.1703 KinEng = 663.6927 Temp = 306.4062
	+PotEng = -4025.8630 E_bond = 0.7454 E_angle = 4.6698
	+E_dihed = 2.3126 E_impro = 0.0000 E_vdwl = 836.7001
	+E_coul = 14650.6348 E_long = -19520.9258 Press = 1358.0191
	+Volume = 10970.5863
	+SHAKE stats (type/ave/delta) on step 1070000
	+ 2 1.09021 4.54347e-06
	+ 4 0.945179 0
	+ 5 1.00019 1.47392e-05
	+ 6 109.47 0.00106416
	+---------------- Step 1070000 ----- CPU = 3525.2704 (sec) ----------------
	+TotEng = -3353.9716 KinEng = 655.0782 Temp = 302.4291
	+PotEng = -4009.0499 E_bond = 0.0775 E_angle = 4.0392
	+E_dihed = 0.5474 E_impro = 0.0000 E_vdwl = 820.6281
	+E_coul = 14689.5257 E_long = -19523.8678 Press = 1265.5476
	+Volume = 10870.8990
	+SHAKE stats (type/ave/delta) on step 1075000
	+ 2 1.09007 1.22088e-07
	+ 4 0.945059 0
	+ 5 1.00006 4.16374e-06
	+ 6 109.47 0.000363854
	+---------------- Step 1075000 ----- CPU = 3541.9200 (sec) ----------------
	+TotEng = -3370.5180 KinEng = 636.8734 Temp = 294.0245
	+PotEng = -4007.3914 E_bond = 0.8454 E_angle = 3.4771
	+E_dihed = 0.3834 E_impro = 0.0000 E_vdwl = 748.7550
	+E_coul = 14764.4846 E_long = -19525.3370 Press = -3.6569
	+Volume = 10770.8368
	+SHAKE stats (type/ave/delta) on step 1080000
	+ 2 1.09005 1.84602e-06
	+ 4 0.945039 0
	+ 5 1.00004 4.03631e-06
	+ 6 109.47 0.000452812
	+---------------- Step 1080000 ----- CPU = 3558.3093 (sec) ----------------
	+TotEng = -3411.4353 KinEng = 664.1013 Temp = 306.5948
	+PotEng = -4075.5366 E_bond = 0.1564 E_angle = 2.4868
	+E_dihed = 0.0771 E_impro = 0.0000 E_vdwl = 744.8894
	+E_coul = 14699.8593 E_long = -19523.0056 Press = -717.9998
	+Volume = 10936.6727
	+SHAKE stats (type/ave/delta) on step 1085000
	+ 2 1.08994 1.99746e-06
	+ 4 0.94495 0
	+ 5 0.999948 5.1267e-06
	+ 6 109.47 0.000534221
	+---------------- Step 1085000 ----- CPU = 3574.7260 (sec) ----------------
	+TotEng = -3407.9067 KinEng = 628.1334 Temp = 289.9895
	+PotEng = -4036.0400 E_bond = 1.7512 E_angle = 5.2693
	+E_dihed = 0.1399 E_impro = 0.0000 E_vdwl = 737.7778
	+E_coul = 14744.0619 E_long = -19525.0403 Press = -928.6973
	+Volume = 11113.9154
	+SHAKE stats (type/ave/delta) on step 1090000
	+ 2 1.09004 1.09389e-07
	+ 4 0.945032 0
	+ 5 1.00004 4.71993e-06
	+ 6 109.47 0.000385644
	+---------------- Step 1090000 ----- CPU = 3590.9705 (sec) ----------------
	+TotEng = -3359.9355 KinEng = 649.6762 Temp = 299.9352
	+PotEng = -4009.6117 E_bond = 0.6470 E_angle = 1.7693
	+E_dihed = 0.4077 E_impro = 0.0000 E_vdwl = 726.8899
	+E_coul = 14783.8351 E_long = -19523.1606 Press = -1032.0813
	+Volume = 11058.0274
	+SHAKE stats (type/ave/delta) on step 1095000
	+ 2 1.09011 1.05272e-06
	+ 4 0.945095 0
	+ 5 1.0001 7.41993e-06
	+ 6 109.47 0.000595947
	+---------------- Step 1095000 ----- CPU = 3607.6982 (sec) ----------------
	+TotEng = -3360.2672 KinEng = 645.0979 Temp = 297.8215
	+PotEng = -4005.3651 E_bond = 0.6765 E_angle = 2.8551
	+E_dihed = 1.1523 E_impro = 0.0000 E_vdwl = 756.9637
	+E_coul = 14755.9489 E_long = -19522.9616 Press = 212.5139
	+Volume = 10814.8951
	+SHAKE stats (type/ave/delta) on step 1100000
	+ 2 1.09015 9.60795e-07
	+ 4 0.945128 0
	+ 5 1.00014 1.00661e-05
	+ 6 109.47 0.000859949
	+---------------- Step 1100000 ----- CPU = 3624.4488 (sec) ----------------
	+TotEng = -3421.4263 KinEng = 620.4160 Temp = 286.4267
	+PotEng = -4041.8422 E_bond = 0.8236 E_angle = 1.7683
	+E_dihed = 0.4642 E_impro = 0.0000 E_vdwl = 739.9825
	+E_coul = 14740.6369 E_long = -19525.5177 Press = -765.4208
	+Volume = 11020.4243
	+SHAKE stats (type/ave/delta) on step 1105000
	+ 2 1.09017 8.81341e-07
	+ 4 0.945146 0
	+ 5 1.00016 7.17078e-06
	+ 6 109.47 0.00059813
	+---------------- Step 1105000 ----- CPU = 3641.2042 (sec) ----------------
	+TotEng = -3417.7116 KinEng = 645.6801 Temp = 298.0903
	+PotEng = -4063.3917 E_bond = 0.0800 E_angle = 4.5605
	+E_dihed = 0.1916 E_impro = 0.0000 E_vdwl = 827.1166
	+E_coul = 14629.4474 E_long = -19524.7879 Press = 1281.4883
	+Volume = 10754.0974
	+SHAKE stats (type/ave/delta) on step 1110000
	+ 2 1.08993 8.52954e-07
	+ 4 0.944939 0
	+ 5 0.999936 5.1912e-06
	+ 6 109.47 0.000505847
	+---------------- Step 1110000 ----- CPU = 3657.6685 (sec) ----------------
	+TotEng = -3417.4796 KinEng = 659.2545 Temp = 304.3572
	+PotEng = -4076.7341 E_bond = 0.1612 E_angle = 2.1875
	+E_dihed = 1.0976 E_impro = 0.0000 E_vdwl = 829.1904
	+E_coul = 14617.4785 E_long = -19526.8493 Press = 1011.8701
	+Volume = 10902.8054
	+SHAKE stats (type/ave/delta) on step 1115000
	+ 2 1.09 2.61116e-06
	+ 4 0.944999 0
	+ 5 1 6.21941e-06
	+ 6 109.47 0.000602474
	+---------------- Step 1115000 ----- CPU = 3673.8831 (sec) ----------------
	+TotEng = -3403.0641 KinEng = 643.2728 Temp = 296.9790
	+PotEng = -4046.3370 E_bond = 0.0305 E_angle = 0.9890
	+E_dihed = 0.0482 E_impro = 0.0000 E_vdwl = 780.0950
	+E_coul = 14697.1673 E_long = -19524.6670 Press = 134.4408
	+Volume = 10960.3891
	+SHAKE stats (type/ave/delta) on step 1120000
	+ 2 1.09015 1.37766e-06
	+ 4 0.945129 0
	+ 5 1.00014 1.09699e-05
	+ 6 109.47 0.000946912
	+---------------- Step 1120000 ----- CPU = 3690.3443 (sec) ----------------
	+TotEng = -3345.8560 KinEng = 648.6672 Temp = 299.4693
	+PotEng = -3994.5232 E_bond = 0.3345 E_angle = 3.9107
	+E_dihed = 0.0159 E_impro = 0.0000 E_vdwl = 753.0092
	+E_coul = 14771.9709 E_long = -19523.7644 Press = 82.9457
	+Volume = 10935.2445
	+SHAKE stats (type/ave/delta) on step 1125000
	+ 2 1.09009 3.1776e-07
	+ 4 0.945081 0
	+ 5 1.00009 4.85195e-06
	+ 6 109.47 0.000422418
	+---------------- Step 1125000 ----- CPU = 3706.7339 (sec) ----------------
	+TotEng = -3347.5456 KinEng = 655.2565 Temp = 302.5114
	+PotEng = -4002.8021 E_bond = 0.2165 E_angle = 2.7227
	+E_dihed = 0.1174 E_impro = 0.0000 E_vdwl = 746.8605
	+E_coul = 14769.6161 E_long = -19522.3353 Press = -656.6968
	+Volume = 11319.2121
	+SHAKE stats (type/ave/delta) on step 1130000
	+ 2 1.09001 1.2166e-06
	+ 4 0.945008 0
	+ 5 1.00001 9.93435e-06
	+ 6 109.47 0.000960865
	+---------------- Step 1130000 ----- CPU = 3721.5699 (sec) ----------------
	+TotEng = -3317.9947 KinEng = 683.7072 Temp = 315.6462
	+PotEng = -4001.7020 E_bond = 0.1041 E_angle = 2.4532
	+E_dihed = 0.5045 E_impro = 0.0000 E_vdwl = 767.7836
	+E_coul = 14750.5757 E_long = -19523.1230 Press = 233.6592
	+Volume = 10990.4343
	+SHAKE stats (type/ave/delta) on step 1135000
	+ 2 1.0899 1.55534e-06
	+ 4 0.944911 0
	+ 5 0.999907 7.4891e-06
	+ 6 109.47 0.000965492
	+---------------- Step 1135000 ----- CPU = 3736.5349 (sec) ----------------
	+TotEng = -3278.9889 KinEng = 689.6615 Temp = 318.3951
	+PotEng = -3968.6504 E_bond = 0.8713 E_angle = 1.5618
	+E_dihed = 0.8980 E_impro = 0.0000 E_vdwl = 744.2355
	+E_coul = 14807.5968 E_long = -19523.8138 Press = -90.6912
	+Volume = 11188.5728
	+SHAKE stats (type/ave/delta) on step 1140000
	+ 2 1.09001 7.89211e-07
	+ 4 0.94501 0
	+ 5 1.00001 7.87719e-06
	+ 6 109.47 0.000709081
	+---------------- Step 1140000 ----- CPU = 3751.5334 (sec) ----------------
	+TotEng = -3376.6841 KinEng = 658.3397 Temp = 303.9349
	+PotEng = -4035.0238 E_bond = 0.5197 E_angle = 1.9383
	+E_dihed = 1.7520 E_impro = 0.0000 E_vdwl = 755.7191
	+E_coul = 14732.2802 E_long = -19527.2331 Press = -626.7310
	+Volume = 11335.3883
	+SHAKE stats (type/ave/delta) on step 1145000
	+ 2 1.09001 2.31218e-06
	+ 4 0.945011 0
	+ 5 1.00001 9.91219e-06
	+ 6 109.47 0.000744213
	+---------------- Step 1145000 ----- CPU = 3766.5593 (sec) ----------------
	+TotEng = -3369.6232 KinEng = 659.4521 Temp = 304.4484
	+PotEng = -4029.0753 E_bond = 0.0864 E_angle = 3.4773
	+E_dihed = 0.0931 E_impro = 0.0000 E_vdwl = 736.7010
	+E_coul = 14754.1339 E_long = -19523.5670 Press = -705.7880
	+Volume = 11145.8573
	+SHAKE stats (type/ave/delta) on step 1150000
	+ 2 1.09012 5.95695e-07
	+ 4 0.945106 0
	+ 5 1.00011 4.59104e-06
	+ 6 109.47 0.000453891
	+---------------- Step 1150000 ----- CPU = 3781.7321 (sec) ----------------
	+TotEng = -3402.3865 KinEng = 643.0995 Temp = 296.8989
	+PotEng = -4045.4861 E_bond = 0.3145 E_angle = 4.2090
	+E_dihed = 0.2101 E_impro = 0.0000 E_vdwl = 745.4433
	+E_coul = 14728.4950 E_long = -19524.1579 Press = -512.2855
	+Volume = 10862.5251
	+SHAKE stats (type/ave/delta) on step 1155000
	+ 2 1.09006 1.99516e-06
	+ 4 0.945054 0
	+ 5 1.00006 6.82667e-06
	+ 6 109.47 0.000631343
	+---------------- Step 1155000 ----- CPU = 3798.3747 (sec) ----------------
	+TotEng = -3362.0023 KinEng = 667.5919 Temp = 308.2063
	+PotEng = -4029.5942 E_bond = 0.8336 E_angle = 2.2560
	+E_dihed = 0.5763 E_impro = 0.0000 E_vdwl = 716.7467
	+E_coul = 14773.8438 E_long = -19523.8506 Press = -827.0709
	+Volume = 10886.4316
	+SHAKE stats (type/ave/delta) on step 1160000
	+ 2 1.08997 2.27911e-07
	+ 4 0.944977 0
	+ 5 0.999977 5.19428e-06
	+ 6 109.47 0.000375749
	+---------------- Step 1160000 ----- CPU = 3814.7923 (sec) ----------------
	+TotEng = -3394.9746 KinEng = 665.1052 Temp = 307.0583
	+PotEng = -4060.0797 E_bond = 0.7784 E_angle = 3.2608
	+E_dihed = 0.1957 E_impro = 0.0000 E_vdwl = 775.2830
	+E_coul = 14685.1739 E_long = -19524.7715 Press = -436.7963
	+Volume = 11127.0798
	+SHAKE stats (type/ave/delta) on step 1165000
	+ 2 1.09013 3.88519e-06
	+ 4 0.945114 0
	+ 5 1.00012 1.0571e-05
	+ 6 109.47 0.00103742
	+---------------- Step 1165000 ----- CPU = 3831.6316 (sec) ----------------
	+TotEng = -3353.9048 KinEng = 664.3244 Temp = 306.6978
	+PotEng = -4018.2292 E_bond = 0.1325 E_angle = 1.5694
	+E_dihed = 1.3635 E_impro = 0.0000 E_vdwl = 779.4191
	+E_coul = 14723.1888 E_long = -19523.9025 Press = 270.0670
	+Volume = 10945.6937
	+SHAKE stats (type/ave/delta) on step 1170000
	+ 2 1.09005 3.8644e-07
	+ 4 0.945042 0
	+ 5 1.00004 4.62041e-06
	+ 6 109.47 0.000431258
	+---------------- Step 1170000 ----- CPU = 3848.9152 (sec) ----------------
	+TotEng = -3351.1922 KinEng = 647.7170 Temp = 299.0307
	+PotEng = -3998.9092 E_bond = 1.2157 E_angle = 2.8447
	+E_dihed = 0.4480 E_impro = 0.0000 E_vdwl = 793.8338
	+E_coul = 14726.1766 E_long = -19523.4280 Press = 1202.8579
	+Volume = 10832.0432
	+SHAKE stats (type/ave/delta) on step 1175000
	+ 2 1.08993 6.85517e-08
	+ 4 0.944937 0
	+ 5 0.999935 4.32741e-06
	+ 6 109.47 0.000393249
	+---------------- Step 1175000 ----- CPU = 3866.1186 (sec) ----------------
	+TotEng = -3338.5948 KinEng = 644.4915 Temp = 297.5415
	+PotEng = -3983.0862 E_bond = 0.1460 E_angle = 3.4820
	+E_dihed = 2.2367 E_impro = 0.0000 E_vdwl = 769.8728
	+E_coul = 14765.5052 E_long = -19524.3289 Press = 189.9822
	+Volume = 11129.9930
	+SHAKE stats (type/ave/delta) on step 1180000
	+ 2 1.09007 3.85074e-06
	+ 4 0.945058 0
	+ 5 1.00006 8.18303e-06
	+ 6 109.47 0.000905731
	+---------------- Step 1180000 ----- CPU = 3883.2106 (sec) ----------------
	+TotEng = -3440.3838 KinEng = 617.0614 Temp = 284.8779
	+PotEng = -4057.4451 E_bond = 0.0156 E_angle = 2.6014
	+E_dihed = 1.1745 E_impro = 0.0000 E_vdwl = 768.5778
	+E_coul = 14694.5487 E_long = -19524.3629 Press = -508.2528
	+Volume = 11152.3109
	+SHAKE stats (type/ave/delta) on step 1185000
	+ 2 1.08975 3.05759e-07
	+ 4 0.944783 0
	+ 5 0.999771 5.22351e-06
	+ 6 109.47 0.000449342
	+---------------- Step 1185000 ----- CPU = 3900.1763 (sec) ----------------
	+TotEng = -3434.4232 KinEng = 643.0579 Temp = 296.8797
	+PotEng = -4077.4811 E_bond = 0.5322 E_angle = 3.0963
	+E_dihed = 0.7799 E_impro = 0.0000 E_vdwl = 806.4463
	+E_coul = 14635.9017 E_long = -19524.2375 Press = 523.7623
	+Volume = 10842.4295
	+SHAKE stats (type/ave/delta) on step 1190000
	+ 2 1.08996 1.35018e-07
	+ 4 0.944969 0
	+ 5 0.999968 3.88259e-06
	+ 6 109.47 0.00035344
	+---------------- Step 1190000 ----- CPU = 3917.0298 (sec) ----------------
	+TotEng = -3352.7426 KinEng = 640.3305 Temp = 295.6206
	+PotEng = -3993.0731 E_bond = 1.3545 E_angle = 3.0150
	+E_dihed = 0.2696 E_impro = 0.0000 E_vdwl = 755.1235
	+E_coul = 14768.3223 E_long = -19521.1581 Press = -32.5688
	+Volume = 10830.6377
	+SHAKE stats (type/ave/delta) on step 1195000
	+ 2 1.09006 1.2336e-06
	+ 4 0.945054 0
	+ 5 1.00006 5.83057e-06
	+ 6 109.47 0.000598144
	+---------------- Step 1195000 ----- CPU = 3934.1968 (sec) ----------------
	+TotEng = -3374.4941 KinEng = 645.5365 Temp = 298.0240
	+PotEng = -4020.0306 E_bond = 0.1162 E_angle = 3.1464
	+E_dihed = 1.9957 E_impro = 0.0000 E_vdwl = 859.3429
	+E_coul = 14637.4732 E_long = -19522.1050 Press = 1840.6059
	+Volume = 10955.5015
	+SHAKE stats (type/ave/delta) on step 1200000
	+ 2 1.09005 1.55661e-06
	+ 4 0.945047 0
	+ 5 1.00005 7.80357e-06
	+ 6 109.47 0.000830719
	+---------------- Step 1200000 ----- CPU = 3951.1456 (sec) ----------------
	+TotEng = -3432.7880 KinEng = 615.7996 Temp = 284.2954
	+PotEng = -4048.5877 E_bond = 0.0331 E_angle = 4.1294
	+E_dihed = 1.3062 E_impro = 0.0000 E_vdwl = 795.6827
	+E_coul = 14675.0404 E_long = -19524.7794 Press = 246.8172
	+Volume = 11011.1431
	+SHAKE stats (type/ave/delta) on step 1205000
	+ 2 1.08991 1.90617e-06
	+ 4 0.944921 0
	+ 5 0.999916 7.52115e-06
	+ 6 109.47 0.00054864
	+---------------- Step 1205000 ----- CPU = 3968.0103 (sec) ----------------
	+TotEng = -3428.4699 KinEng = 638.2607 Temp = 294.6650
	+PotEng = -4066.7306 E_bond = 0.0328 E_angle = 3.5389
	+E_dihed = 0.3174 E_impro = 0.0000 E_vdwl = 815.5641
	+E_coul = 14639.0603 E_long = -19525.2441 Press = 725.0779
	+Volume = 10821.1486
	+SHAKE stats (type/ave/delta) on step 1210000
	+ 2 1.08992 3.90509e-06
	+ 4 0.944933 0
	+ 5 0.999931 1.41585e-05
	+ 6 109.47 0.00114954
	+---------------- Step 1210000 ----- CPU = 3984.8189 (sec) ----------------
	+TotEng = -3366.9977 KinEng = 680.7991 Temp = 314.3037
	+PotEng = -4047.7968 E_bond = 3.1787 E_angle = 2.8881
	+E_dihed = 0.6284 E_impro = 0.0000 E_vdwl = 804.0782
	+E_coul = 14669.4564 E_long = -19528.0267 Press = 664.5450
	+Volume = 10872.0865
	+SHAKE stats (type/ave/delta) on step 1215000
	+ 2 1.0901 9.34809e-07
	+ 4 0.945083 0
	+ 5 1.00009 8.55721e-06
	+ 6 109.47 0.000978487
	+---------------- Step 1215000 ----- CPU = 4001.8438 (sec) ----------------
	+TotEng = -3413.1750 KinEng = 631.8620 Temp = 291.7109
	+PotEng = -4045.0370 E_bond = 0.1899 E_angle = 3.9574
	+E_dihed = 0.5934 E_impro = 0.0000 E_vdwl = 743.9580
	+E_coul = 14732.6945 E_long = -19526.4303 Press = -1056.0550
	+Volume = 11187.1426
	+SHAKE stats (type/ave/delta) on step 1220000
	+ 2 1.08998 2.22955e-07
	+ 4 0.944983 0
	+ 5 0.999983 4.06522e-06
	+ 6 109.47 0.000394718
	+---------------- Step 1220000 ----- CPU = 4018.4547 (sec) ----------------
	+TotEng = -3363.4336 KinEng = 636.7840 Temp = 293.9832
	+PotEng = -4000.2176 E_bond = 0.5144 E_angle = 2.2920
	+E_dihed = 1.4148 E_impro = 0.0000 E_vdwl = 772.9700
	+E_coul = 14744.3724 E_long = -19521.7812 Press = -3.0309
	+Volume = 11146.2365
	+SHAKE stats (type/ave/delta) on step 1225000
	+ 2 1.08992 2.28149e-06
	+ 4 0.944936 0
	+ 5 0.999931 8.10461e-06
	+ 6 109.47 0.000861011
	+---------------- Step 1225000 ----- CPU = 4035.0031 (sec) ----------------
	+TotEng = -3310.2750 KinEng = 632.8706 Temp = 292.1766
	+PotEng = -3943.1456 E_bond = 0.5021 E_angle = 4.2250
	+E_dihed = 0.4347 E_impro = 0.0000 E_vdwl = 709.6361
	+E_coul = 14863.5973 E_long = -19521.5408 Press = -832.7902
	+Volume = 11310.5194
	+SHAKE stats (type/ave/delta) on step 1230000
	+ 2 1.09012 9.77114e-07
	+ 4 0.945101 0
	+ 5 1.00011 5.4716e-06
	+ 6 109.47 0.000506292
	+---------------- Step 1230000 ----- CPU = 4051.8430 (sec) ----------------
	+TotEng = -3448.3081 KinEng = 614.3877 Temp = 283.6436
	+PotEng = -4062.6958 E_bond = 0.0962 E_angle = 2.9398
	+E_dihed = 0.6297 E_impro = 0.0000 E_vdwl = 753.2477
	+E_coul = 14704.5917 E_long = -19524.2008 Press = -540.8856
	+Volume = 10904.4334
	+SHAKE stats (type/ave/delta) on step 1235000
	+ 2 1.08987 4.4363e-08
	+ 4 0.944889 1.33227e-15
	+ 5 0.999883 3.51542e-06
	+ 6 109.47 0.00034192
	+---------------- Step 1235000 ----- CPU = 4068.9623 (sec) ----------------
	+TotEng = -3355.4063 KinEng = 626.7252 Temp = 289.3394
	+PotEng = -3982.1316 E_bond = 0.8245 E_angle = 4.2592
	+E_dihed = 0.4020 E_impro = 0.0000 E_vdwl = 723.4166
	+E_coul = 14812.9143 E_long = -19523.9483 Press = -787.8209
	+Volume = 11056.4205
	+SHAKE stats (type/ave/delta) on step 1240000
	+ 2 1.09004 1.62134e-06
	+ 4 0.945038 0
	+ 5 1.00004 7.50698e-06
	+ 6 109.47 0.00065819
	+---------------- Step 1240000 ----- CPU = 4086.3091 (sec) ----------------
	+TotEng = -3404.5529 KinEng = 643.9167 Temp = 297.2762
	+PotEng = -4048.4696 E_bond = 0.8233 E_angle = 1.5767
	+E_dihed = 1.4224 E_impro = 0.0000 E_vdwl = 778.4402
	+E_coul = 14692.2048 E_long = -19522.9370 Press = -368.7618
	+Volume = 11076.6397
	+SHAKE stats (type/ave/delta) on step 1245000
	+ 2 1.0901 1.18988e-06
	+ 4 0.945088 0
	+ 5 1.00009 7.06542e-06
	+ 6 109.47 0.000578272
	+---------------- Step 1245000 ----- CPU = 4103.4942 (sec) ----------------
	+TotEng = -3358.4374 KinEng = 668.4023 Temp = 308.5804
	+PotEng = -4026.8397 E_bond = 0.0349 E_angle = 2.6226
	+E_dihed = 2.0269 E_impro = 0.0000 E_vdwl = 779.7504
	+E_coul = 14711.6407 E_long = -19522.9153 Press = 269.0784
	+Volume = 11029.1468
	+SHAKE stats (type/ave/delta) on step 1250000
	+ 2 1.09001 4.08812e-07
	+ 4 0.945013 0
	+ 5 1.00001 4.83964e-06
	+ 6 109.47 0.000627478
	+---------------- Step 1250000 ----- CPU = 4121.2543 (sec) ----------------
	+TotEng = -3396.9100 KinEng = 616.4603 Temp = 284.6005
	+PotEng = -4013.3703 E_bond = 0.0871 E_angle = 3.2873
	+E_dihed = 0.4459 E_impro = 0.0000 E_vdwl = 738.0644
	+E_coul = 14769.3917 E_long = -19524.6467 Press = -462.7226
	+Volume = 10954.1448
	+SHAKE stats (type/ave/delta) on step 1255000
	+ 2 1.08996 3.18455e-06
	+ 4 0.944961 0
	+ 5 0.99996 7.76084e-06
	+ 6 109.47 0.000573823
	+---------------- Step 1255000 ----- CPU = 4136.8277 (sec) ----------------
	+TotEng = -3300.0040 KinEng = 681.8152 Temp = 314.7728
	+PotEng = -3981.8192 E_bond = 0.1994 E_angle = 0.8537
	+E_dihed = 0.3805 E_impro = 0.0000 E_vdwl = 735.6348
	+E_coul = 14804.1021 E_long = -19522.9898 Press = 83.8927
	+Volume = 10846.0186
	+SHAKE stats (type/ave/delta) on step 1260000
	+ 2 1.0901 1.7297e-07
	+ 4 0.945084 0
	+ 5 1.00009 4.39922e-06
	+ 6 109.47 0.000440403
	+---------------- Step 1260000 ----- CPU = 4152.3218 (sec) ----------------
	+TotEng = -3366.5969 KinEng = 670.7657 Temp = 309.6716
	+PotEng = -4037.3626 E_bond = 0.0650 E_angle = 2.5157
	+E_dihed = 0.3666 E_impro = 0.0000 E_vdwl = 770.0267
	+E_coul = 14713.4353 E_long = -19523.7719 Press = 17.2912
	+Volume = 11025.0905
	+SHAKE stats (type/ave/delta) on step 1265000
	+ 2 1.08988 4.30788e-07
	+ 4 0.944894 0
	+ 5 0.999889 4.31999e-06
	+ 6 109.47 0.000522542
	+---------------- Step 1265000 ----- CPU = 4168.0846 (sec) ----------------
	+TotEng = -3358.7946 KinEng = 646.7310 Temp = 298.5755
	+PotEng = -4005.5255 E_bond = 0.5896 E_angle = 3.9604
	+E_dihed = 0.3155 E_impro = 0.0000 E_vdwl = 766.8548
	+E_coul = 14748.3282 E_long = -19525.5741 Press = 31.0163
	+Volume = 11191.9174
	+SHAKE stats (type/ave/delta) on step 1270000
	+ 2 1.09008 1.05021e-06
	+ 4 0.945072 0
	+ 5 1.00008 4.92497e-06
	+ 6 109.47 0.000512309
	+---------------- Step 1270000 ----- CPU = 4183.7462 (sec) ----------------
	+TotEng = -3404.8662 KinEng = 603.2607 Temp = 278.5066
	+PotEng = -4008.1269 E_bond = 1.3177 E_angle = 3.2413
	+E_dihed = 0.1091 E_impro = 0.0000 E_vdwl = 713.3396
	+E_coul = 14798.3596 E_long = -19524.4943 Press = -762.6219
	+Volume = 10817.6026
	+SHAKE stats (type/ave/delta) on step 1275000
	+ 2 1.0901 4.18774e-07
	+ 4 0.945088 0
	+ 5 1.00009 4.20178e-06
	+ 6 109.47 0.000405846
	+---------------- Step 1275000 ----- CPU = 4199.0309 (sec) ----------------
	+TotEng = -3349.5121 KinEng = 671.5350 Temp = 310.0267
	+PotEng = -4021.0471 E_bond = 0.0409 E_angle = 2.7198
	+E_dihed = 1.0659 E_impro = 0.0000 E_vdwl = 722.2452
	+E_coul = 14777.3812 E_long = -19524.5001 Press = -782.5402
	+Volume = 10970.1084
	+SHAKE stats (type/ave/delta) on step 1280000
	+ 2 1.09002 1.92913e-07
	+ 4 0.945013 0
	+ 5 1.00001 6.00802e-06
	+ 6 109.47 0.000487247
	+---------------- Step 1280000 ----- CPU = 4216.0014 (sec) ----------------
	+TotEng = -3370.9088 KinEng = 636.7982 Temp = 293.9898
	+PotEng = -4007.7070 E_bond = 0.2342 E_angle = 1.8030
	+E_dihed = 1.3353 E_impro = 0.0000 E_vdwl = 769.9800
	+E_coul = 14742.1660 E_long = -19523.2256 Press = 39.5798
	+Volume = 11071.8725
	+SHAKE stats (type/ave/delta) on step 1285000
	+ 2 1.08999 8.68274e-07
	+ 4 0.94499 0
	+ 5 0.99999 6.60066e-06
	+ 6 109.47 0.000492576
	+---------------- Step 1285000 ----- CPU = 4232.7235 (sec) ----------------
	+TotEng = -3372.3959 KinEng = 601.3654 Temp = 277.6316
	+PotEng = -3973.7613 E_bond = 0.4417 E_angle = 3.0061
	+E_dihed = 1.3510 E_impro = 0.0000 E_vdwl = 747.5010
	+E_coul = 14800.6466 E_long = -19526.7078 Press = 37.8027
	+Volume = 10898.9260
	+SHAKE stats (type/ave/delta) on step 1290000
	+ 2 1.09008 1.29895e-06
	+ 4 0.945066 0
	+ 5 1.00007 9.17541e-06
	+ 6 109.47 0.000679462
	+---------------- Step 1290000 ----- CPU = 4249.8319 (sec) ----------------
	+TotEng = -3401.3438 KinEng = 652.9587 Temp = 301.4506
	+PotEng = -4054.3025 E_bond = 0.2086 E_angle = 1.0594
	+E_dihed = 1.4038 E_impro = 0.0000 E_vdwl = 839.6515
	+E_coul = 14624.9719 E_long = -19521.5977 Press = 1193.6775
	+Volume = 11030.3710
	+SHAKE stats (type/ave/delta) on step 1295000
	+ 2 1.0899 2.19594e-06
	+ 4 0.944914 0
	+ 5 0.999909 6.34776e-06
	+ 6 109.47 0.00057944
	+---------------- Step 1295000 ----- CPU = 4267.6532 (sec) ----------------
	+TotEng = -3409.5114 KinEng = 631.5804 Temp = 291.5809
	+PotEng = -4041.0918 E_bond = 0.0983 E_angle = 2.4228
	+E_dihed = 0.6114 E_impro = 0.0000 E_vdwl = 821.8726
	+E_coul = 14657.7191 E_long = -19523.8161 Press = 677.7524
	+Volume = 11161.5110
	+SHAKE stats (type/ave/delta) on step 1300000
	+ 2 1.08987 2.92274e-08
	+ 4 0.944886 0
	+ 5 0.999881 3.59305e-06
	+ 6 109.47 0.000388752
	+---------------- Step 1300000 ----- CPU = 4284.6350 (sec) ----------------
	+TotEng = -3388.2119 KinEng = 663.7957 Temp = 306.4537
	+PotEng = -4052.0077 E_bond = 0.7724 E_angle = 1.8747
	+E_dihed = 0.1514 E_impro = 0.0000 E_vdwl = 702.5228
	+E_coul = 14768.8225 E_long = -19526.1515 Press = -1495.3392
	+Volume = 11105.7317
	+SHAKE stats (type/ave/delta) on step 1305000
	+ 2 1.09004 1.44458e-06
	+ 4 0.945035 0
	+ 5 1.00004 9.11316e-06
	+ 6 109.47 0.000956039
	+---------------- Step 1305000 ----- CPU = 4301.3976 (sec) ----------------
	+TotEng = -3374.2736 KinEng = 677.4380 Temp = 312.7519
	+PotEng = -4051.7115 E_bond = 0.0053 E_angle = 3.1638
	+E_dihed = 0.0552 E_impro = 0.0000 E_vdwl = 825.0973
	+E_coul = 14646.0044 E_long = -19526.0375 Press = 1263.3179
	+Volume = 10840.2249
	+SHAKE stats (type/ave/delta) on step 1310000
	+ 2 1.09 7.58293e-07
	+ 4 0.945002 0
	+ 5 1 6.791e-06
	+ 6 109.47 0.000593519
	+---------------- Step 1310000 ----- CPU = 4318.2439 (sec) ----------------
	+TotEng = -3358.5108 KinEng = 645.3641 Temp = 297.9444
	+PotEng = -4003.8749 E_bond = 0.2219 E_angle = 3.2818
	+E_dihed = 0.5688 E_impro = 0.0000 E_vdwl = 797.3032
	+E_coul = 14718.4346 E_long = -19523.6851 Press = 1142.1313
	+Volume = 10805.3630
	+SHAKE stats (type/ave/delta) on step 1315000
	+ 2 1.09016 8.899e-08
	+ 4 0.945135 0
	+ 5 1.00014 4.84576e-06
	+ 6 109.47 0.000392312
	+---------------- Step 1315000 ----- CPU = 4335.4389 (sec) ----------------
	+TotEng = -3389.0775 KinEng = 655.0895 Temp = 302.4343
	+PotEng = -4044.1670 E_bond = 0.0556 E_angle = 3.2950
	+E_dihed = 1.3327 E_impro = 0.0000 E_vdwl = 785.9210
	+E_coul = 14689.7059 E_long = -19524.4772 Press = 202.7210
	+Volume = 10894.5020
	+SHAKE stats (type/ave/delta) on step 1320000
	+ 2 1.09 1.97156e-07
	+ 4 0.945004 0
	+ 5 1.00001 4.33459e-06
	+ 6 109.47 0.00035969
	+---------------- Step 1320000 ----- CPU = 4352.2988 (sec) ----------------
	+TotEng = -3396.5958 KinEng = 628.2032 Temp = 290.0218
	+PotEng = -4024.7991 E_bond = 0.0122 E_angle = 1.2455
	+E_dihed = 0.1500 E_impro = 0.0000 E_vdwl = 774.2510
	+E_coul = 14723.3027 E_long = -19523.7605 Press = -62.1255
	+Volume = 10956.6996
	+SHAKE stats (type/ave/delta) on step 1325000
	+ 2 1.08992 3.81649e-07
	+ 4 0.944934 0
	+ 5 0.999931 3.95944e-06
	+ 6 109.47 0.000436194
	+---------------- Step 1325000 ----- CPU = 4369.3781 (sec) ----------------
	+TotEng = -3409.8751 KinEng = 643.9679 Temp = 297.2998
	+PotEng = -4053.8430 E_bond = 0.0654 E_angle = 3.4542
	+E_dihed = 1.1140 E_impro = 0.0000 E_vdwl = 798.6754
	+E_coul = 14667.4979 E_long = -19524.6498 Press = 600.3952
	+Volume = 10828.6717
	+SHAKE stats (type/ave/delta) on step 1330000
	+ 2 1.08987 3.09042e-07
	+ 4 0.944888 0
	+ 5 0.999882 5.49447e-06
	+ 6 109.47 0.000438491
	+---------------- Step 1330000 ----- CPU = 4386.4793 (sec) ----------------
	+TotEng = -3394.9435 KinEng = 648.6166 Temp = 299.4460
	+PotEng = -4043.5601 E_bond = 0.2427 E_angle = 3.8453
	+E_dihed = 0.3357 E_impro = 0.0000 E_vdwl = 773.1061
	+E_coul = 14704.2935 E_long = -19525.3834 Press = 26.1081
	+Volume = 11010.8100
	+SHAKE stats (type/ave/delta) on step 1335000
	+ 2 1.08997 4.35631e-07
	+ 4 0.944975 0
	+ 5 0.999975 8.87548e-06
	+ 6 109.47 0.000752162
	+---------------- Step 1335000 ----- CPU = 4403.3766 (sec) ----------------
	+TotEng = -3385.1159 KinEng = 662.5788 Temp = 305.8919
	+PotEng = -4047.6947 E_bond = 0.0249 E_angle = 1.3358
	+E_dihed = 0.1530 E_impro = 0.0000 E_vdwl = 818.4754
	+E_coul = 14657.9894 E_long = -19525.6732 Press = 678.5986
	+Volume = 11107.9052
	+SHAKE stats (type/ave/delta) on step 1340000
	+ 2 1.09005 3.75217e-07
	+ 4 0.94504 0
	+ 5 1.00004 6.70945e-06
	+ 6 109.47 0.000497285
	+---------------- Step 1340000 ----- CPU = 4420.1732 (sec) ----------------
	+TotEng = -3373.1718 KinEng = 625.0280 Temp = 288.5559
	+PotEng = -3998.1998 E_bond = 0.2068 E_angle = 2.6163
	+E_dihed = 0.9711 E_impro = 0.0000 E_vdwl = 732.2858
	+E_coul = 14788.5478 E_long = -19522.8277 Press = -781.7386
	+Volume = 11092.8430
	+SHAKE stats (type/ave/delta) on step 1345000
	+ 2 1.08994 2.14471e-06
	+ 4 0.944951 0
	+ 5 0.99995 1.18852e-05
	+ 6 109.47 0.000903288
	+---------------- Step 1345000 ----- CPU = 4437.1878 (sec) ----------------
	+TotEng = -3392.4963 KinEng = 659.8885 Temp = 304.6499
	+PotEng = -4052.3848 E_bond = 0.2884 E_angle = 1.7768
	+E_dihed = 1.1153 E_impro = 0.0000 E_vdwl = 760.4937
	+E_coul = 14708.8691 E_long = -19524.9281 Press = 6.1259
	+Volume = 10874.9385
	+SHAKE stats (type/ave/delta) on step 1350000
	+ 2 1.09006 2.14158e-07
	+ 4 0.945051 0
	+ 5 1.00006 5.47193e-06
	+ 6 109.47 0.00048341
	+---------------- Step 1350000 ----- CPU = 4454.3939 (sec) ----------------
	+TotEng = -3324.3880 KinEng = 676.6744 Temp = 312.3994
	+PotEng = -4001.0625 E_bond = 0.3416 E_angle = 3.2621
	+E_dihed = 2.0130 E_impro = 0.0000 E_vdwl = 766.6475
	+E_coul = 14752.0150 E_long = -19525.3418 Press = 354.7391
	+Volume = 10986.8841
	+SHAKE stats (type/ave/delta) on step 1355000
	+ 2 1.09004 5.07508e-07
	+ 4 0.945033 0
	+ 5 1.00004 6.68179e-06
	+ 6 109.47 0.000505901
	+---------------- Step 1355000 ----- CPU = 4471.3279 (sec) ----------------
	+TotEng = -3425.7828 KinEng = 640.4597 Temp = 295.6802
	+PotEng = -4066.2424 E_bond = 0.3771 E_angle = 4.7012
	+E_dihed = 0.9286 E_impro = 0.0000 E_vdwl = 784.4393
	+E_coul = 14668.4489 E_long = -19525.1375 Press = 60.9959
	+Volume = 10914.4476
	+SHAKE stats (type/ave/delta) on step 1360000
	+ 2 1.09005 3.72105e-07
	+ 4 0.945045 1.55431e-15
	+ 5 1.00005 4.30472e-06
	+ 6 109.47 0.000471234
	+---------------- Step 1360000 ----- CPU = 4488.5542 (sec) ----------------
	+TotEng = -3375.1432 KinEng = 624.2282 Temp = 288.1866
	+PotEng = -3999.3714 E_bond = 0.4632 E_angle = 2.4394
	+E_dihed = 0.8092 E_impro = 0.0000 E_vdwl = 758.1828
	+E_coul = 14762.4586 E_long = -19523.7246 Press = 220.0010
	+Volume = 10840.4386
	+SHAKE stats (type/ave/delta) on step 1365000
	+ 2 1.08991 2.48592e-08
	+ 4 0.944923 0
	+ 5 0.999919 3.76875e-06
	+ 6 109.47 0.000368054
	+---------------- Step 1365000 ----- CPU = 4505.4586 (sec) ----------------
	+TotEng = -3390.0966 KinEng = 638.4445 Temp = 294.7499
	+PotEng = -4028.5411 E_bond = 0.2335 E_angle = 2.8228
	+E_dihed = 0.2555 E_impro = 0.0000 E_vdwl = 721.5508
	+E_coul = 14769.2887 E_long = -19522.6922 Press = -1251.4196
	+Volume = 11165.7429
	+SHAKE stats (type/ave/delta) on step 1370000
	+ 2 1.09001 3.39557e-06
	+ 4 0.945007 0
	+ 5 1.00001 1.17028e-05
	+ 6 109.47 0.00117554
	+---------------- Step 1370000 ----- CPU = 4522.0011 (sec) ----------------
	+TotEng = -3420.6295 KinEng = 642.6974 Temp = 296.7133
	+PotEng = -4063.3269 E_bond = 0.6258 E_angle = 2.4262
	+E_dihed = 0.7189 E_impro = 0.0000 E_vdwl = 787.6060
	+E_coul = 14670.7554 E_long = -19525.4592 Press = -220.2636
	+Volume = 10956.9468
	+SHAKE stats (type/ave/delta) on step 1375000
	+ 2 1.08991 3.25416e-06
	+ 4 0.94492 0
	+ 5 0.999916 1.20094e-05
	+ 6 109.47 0.00102788
	+---------------- Step 1375000 ----- CPU = 4539.2244 (sec) ----------------
	+TotEng = -3400.3885 KinEng = 644.8817 Temp = 297.7217
	+PotEng = -4045.2703 E_bond = 0.4451 E_angle = 1.3267
	+E_dihed = 0.4456 E_impro = 0.0000 E_vdwl = 779.3241
	+E_coul = 14699.0513 E_long = -19525.8630 Press = 301.3961
	+Volume = 10749.7449
	+SHAKE stats (type/ave/delta) on step 1380000
	+ 2 1.09 1.64445e-06
	+ 4 0.944998 0
	+ 5 0.999999 1.20416e-05
	+ 6 109.47 0.000889876
	+---------------- Step 1380000 ----- CPU = 4554.8411 (sec) ----------------
	+TotEng = -3360.1285 KinEng = 663.7787 Temp = 306.4459
	+PotEng = -4023.9072 E_bond = 0.3058 E_angle = 3.4502
	+E_dihed = 0.5401 E_impro = 0.0000 E_vdwl = 750.9643
	+E_coul = 14747.8573 E_long = -19527.0251 Press = -237.7572
	+Volume = 10899.9656
	+SHAKE stats (type/ave/delta) on step 1385000
	+ 2 1.09005 3.27207e-07
	+ 4 0.945041 0
	+ 5 1.00004 3.92462e-06
	+ 6 109.47 0.000415633
	+---------------- Step 1385000 ----- CPU = 4570.2335 (sec) ----------------
	+TotEng = -3416.8812 KinEng = 602.8244 Temp = 278.3052
	+PotEng = -4019.7055 E_bond = 1.6254 E_angle = 1.5316
	+E_dihed = 0.0645 E_impro = 0.0000 E_vdwl = 831.3295
	+E_coul = 14669.5776 E_long = -19523.8341 Press = 1094.1906
	+Volume = 10962.7219
	+SHAKE stats (type/ave/delta) on step 1390000
	+ 2 1.08986 5.80596e-07
	+ 4 0.94488 0
	+ 5 0.999875 7.85413e-06
	+ 6 109.47 0.000730982
	+---------------- Step 1390000 ----- CPU = 4585.6471 (sec) ----------------
	+TotEng = -3400.9652 KinEng = 639.4508 Temp = 295.2145
	+PotEng = -4040.4160 E_bond = 1.2215 E_angle = 3.1093
	+E_dihed = 0.3841 E_impro = 0.0000 E_vdwl = 762.7342
	+E_coul = 14717.1042 E_long = -19524.9693 Press = 62.5977
	+Volume = 10880.8133
	+SHAKE stats (type/ave/delta) on step 1395000
	+ 2 1.08996 2.7506e-06
	+ 4 0.944966 0
	+ 5 0.999965 8.41156e-06
	+ 6 109.47 0.00094845
	+---------------- Step 1395000 ----- CPU = 4601.1209 (sec) ----------------
	+TotEng = -3325.4631 KinEng = 657.2473 Temp = 303.4305
	+PotEng = -3982.7104 E_bond = 1.6928 E_angle = 3.5340
	+E_dihed = 0.3853 E_impro = 0.0000 E_vdwl = 724.0868
	+E_coul = 14812.2621 E_long = -19524.6715 Press = -474.9155
	+Volume = 11013.1475
	+SHAKE stats (type/ave/delta) on step 1400000
	+ 2 1.09001 5.2214e-06
	+ 4 0.945012 0
	+ 5 1.00001 1.04497e-05
	+ 6 109.47 0.00107383
	+---------------- Step 1400000 ----- CPU = 4616.7880 (sec) ----------------
	+TotEng = -3355.3051 KinEng = 633.0816 Temp = 292.2740
	+PotEng = -3988.3867 E_bond = 1.2555 E_angle = 4.3261
	+E_dihed = 0.3512 E_impro = 0.0000 E_vdwl = 726.6919
	+E_coul = 14803.6033 E_long = -19524.6148 Press = -612.5750
	+Volume = 11106.4078
	+SHAKE stats (type/ave/delta) on step 1405000
	+ 2 1.09008 1.11108e-06
	+ 4 0.945073 0
	+ 5 1.00008 4.61028e-06
	+ 6 109.47 0.00049374
	+---------------- Step 1405000 ----- CPU = 4633.4717 (sec) ----------------
	+TotEng = -3422.5056 KinEng = 643.9113 Temp = 297.2737
	+PotEng = -4066.4170 E_bond = 0.1601 E_angle = 3.4045
	+E_dihed = 0.1044 E_impro = 0.0000 E_vdwl = 736.4199
	+E_coul = 14718.8020 E_long = -19525.3079 Press = -854.2788
	+Volume = 10939.7927
	+SHAKE stats (type/ave/delta) on step 1410000
	+ 2 1.09002 1.23548e-06
	+ 4 0.945019 0
	+ 5 1.00002 1.26958e-05
	+ 6 109.47 0.0010397
	+---------------- Step 1410000 ----- CPU = 4650.3354 (sec) ----------------
	+TotEng = -3378.0358 KinEng = 648.1587 Temp = 299.2346
	+PotEng = -4026.1945 E_bond = 0.2518 E_angle = 2.6359
	+E_dihed = 0.4034 E_impro = 0.0000 E_vdwl = 761.3072
	+E_coul = 14732.4942 E_long = -19523.2871 Press = -58.7040
	+Volume = 11074.1753
	+SHAKE stats (type/ave/delta) on step 1415000
	+ 2 1.09001 1.0039e-07
	+ 4 0.945012 0
	+ 5 1.00001 3.46393e-06
	+ 6 109.47 0.000358513
	+---------------- Step 1415000 ----- CPU = 4667.3577 (sec) ----------------
	+TotEng = -3333.4819 KinEng = 646.8765 Temp = 298.6427
	+PotEng = -3980.3585 E_bond = 0.5555 E_angle = 5.2926
	+E_dihed = 0.2285 E_impro = 0.0000 E_vdwl = 715.5711
	+E_coul = 14822.6289 E_long = -19524.6350 Press = -538.5154
	+Volume = 11019.4324
	+SHAKE stats (type/ave/delta) on step 1420000
	+ 2 1.08997 7.05015e-07
	+ 4 0.944972 0
	+ 5 0.999973 6.21325e-06
	+ 6 109.47 0.000660283
	+---------------- Step 1420000 ----- CPU = 4684.3430 (sec) ----------------
	+TotEng = -3358.3918 KinEng = 659.5778 Temp = 304.5065
	+PotEng = -4017.9696 E_bond = 0.2407 E_angle = 2.5964
	+E_dihed = 1.1375 E_impro = 0.0000 E_vdwl = 782.2809
	+E_coul = 14720.6495 E_long = -19524.8746 Press = 272.4834
	+Volume = 11037.5752
	+SHAKE stats (type/ave/delta) on step 1425000
	+ 2 1.08995 6.38143e-07
	+ 4 0.944958 0
	+ 5 0.999956 5.00387e-06
	+ 6 109.47 0.000499962
	+---------------- Step 1425000 ----- CPU = 4701.5053 (sec) ----------------
	+TotEng = -3406.0673 KinEng = 645.6609 Temp = 298.0815
	+PotEng = -4051.7282 E_bond = 0.5005 E_angle = 2.9465
	+E_dihed = 0.4885 E_impro = 0.0000 E_vdwl = 729.5201
	+E_coul = 14743.1067 E_long = -19528.2907 Press = -766.9328
	+Volume = 10991.5170
	+SHAKE stats (type/ave/delta) on step 1430000
	+ 2 1.08987 7.59711e-07
	+ 4 0.944884 0
	+ 5 0.999878 4.12993e-06
	+ 6 109.47 0.000463537
	+---------------- Step 1430000 ----- CPU = 4718.5920 (sec) ----------------
	+TotEng = -3351.8676 KinEng = 638.8127 Temp = 294.9199
	+PotEng = -3990.6803 E_bond = 0.9694 E_angle = 3.9983
	+E_dihed = 0.2716 E_impro = 0.0000 E_vdwl = 781.0625
	+E_coul = 14748.5703 E_long = -19525.5524 Press = 297.6394
	+Volume = 10970.7291
	+SHAKE stats (type/ave/delta) on step 1435000
	+ 2 1.0901 1.17232e-06
	+ 4 0.945089 0
	+ 5 1.00009 1.34612e-05
	+ 6 109.47 0.00080659
	+---------------- Step 1435000 ----- CPU = 4735.5035 (sec) ----------------
	+TotEng = -3343.9711 KinEng = 654.7056 Temp = 302.2571
	+PotEng = -3998.6767 E_bond = 1.0140 E_angle = 2.6343
	+E_dihed = 0.1458 E_impro = 0.0000 E_vdwl = 749.6446
	+E_coul = 14770.7628 E_long = -19522.8781 Press = 43.9784
	+Volume = 10848.3888
	+SHAKE stats (type/ave/delta) on step 1440000
	+ 2 1.08982 1.6854e-07
	+ 4 0.94484 0
	+ 5 0.999832 3.832e-06
	+ 6 109.47 0.000392185
	+---------------- Step 1440000 ----- CPU = 4751.9818 (sec) ----------------
	+TotEng = -3356.4094 KinEng = 639.3754 Temp = 295.1796
	+PotEng = -3995.7848 E_bond = 0.1284 E_angle = 3.5266
	+E_dihed = 0.5434 E_impro = 0.0000 E_vdwl = 732.4788
	+E_coul = 14791.4299 E_long = -19523.8918 Press = -153.4761
	+Volume = 10789.1322
	+SHAKE stats (type/ave/delta) on step 1445000
	+ 2 1.08994 3.70833e-07
	+ 4 0.944946 0
	+ 5 0.999943 7.09523e-06
	+ 6 109.47 0.000526918
	+---------------- Step 1445000 ----- CPU = 4768.2774 (sec) ----------------
	+TotEng = -3367.0791 KinEng = 648.3472 Temp = 299.3216
	+PotEng = -4015.4263 E_bond = 0.6333 E_angle = 3.2564
	+E_dihed = 1.3244 E_impro = 0.0000 E_vdwl = 722.2539
	+E_coul = 14779.4334 E_long = -19522.3278 Press = -876.1929
	+Volume = 11113.4120
	+SHAKE stats (type/ave/delta) on step 1450000
	+ 2 1.08996 1.60063e-06
	+ 4 0.944962 0
	+ 5 0.99996 7.41796e-06
	+ 6 109.47 0.000838327
	+---------------- Step 1450000 ----- CPU = 4784.7944 (sec) ----------------
	+TotEng = -3370.6409 KinEng = 643.4919 Temp = 297.0801
	+PotEng = -4014.1328 E_bond = 0.0895 E_angle = 3.0994
	+E_dihed = 0.1034 E_impro = 0.0000 E_vdwl = 729.4593
	+E_coul = 14774.6392 E_long = -19521.5235 Press = -534.9700
	+Volume = 10963.6543
	+SHAKE stats (type/ave/delta) on step 1455000
	+ 2 1.09003 6.07673e-07
	+ 4 0.945022 0
	+ 5 1.00002 4.25384e-06
	+ 6 109.47 0.000435197
	+---------------- Step 1455000 ----- CPU = 4800.9907 (sec) ----------------
	+TotEng = -3394.6525 KinEng = 621.7449 Temp = 287.0402
	+PotEng = -4016.3974 E_bond = 0.0068 E_angle = 5.1685
	+E_dihed = 0.5590 E_impro = 0.0000 E_vdwl = 732.1989
	+E_coul = 14768.1469 E_long = -19522.4774 Press = -478.4633
	+Volume = 10765.8624
	+SHAKE stats (type/ave/delta) on step 1460000
	+ 2 1.09007 8.1327e-07
	+ 4 0.945058 0
	+ 5 1.00006 7.61415e-06
	+ 6 109.47 0.000721817
	+---------------- Step 1460000 ----- CPU = 4817.6745 (sec) ----------------
	+TotEng = -3322.4101 KinEng = 649.3925 Temp = 299.8042
	+PotEng = -3971.8026 E_bond = 1.4254 E_angle = 3.5418
	+E_dihed = 2.6750 E_impro = 0.0000 E_vdwl = 770.3438
	+E_coul = 14773.3526 E_long = -19523.1412 Press = 170.8126
	+Volume = 11005.0495
	+SHAKE stats (type/ave/delta) on step 1465000
	+ 2 1.08992 2.04409e-06
	+ 4 0.944927 0
	+ 5 0.999923 7.86999e-06
	+ 6 109.47 0.000684125
	+---------------- Step 1465000 ----- CPU = 4834.2976 (sec) ----------------
	+TotEng = -3383.6505 KinEng = 651.3009 Temp = 300.6853
	+PotEng = -4034.9514 E_bond = 1.1030 E_angle = 2.6562
	+E_dihed = 0.5246 E_impro = 0.0000 E_vdwl = 779.2603
	+E_coul = 14707.3314 E_long = -19525.8269 Press = -401.1807
	+Volume = 11350.9546
	+SHAKE stats (type/ave/delta) on step 1470000
	+ 2 1.09004 6.57081e-06
	+ 4 0.94504 0
	+ 5 1.00004 1.06818e-05
	+ 6 109.47 0.00106398
	+---------------- Step 1470000 ----- CPU = 4851.5868 (sec) ----------------
	+TotEng = -3409.3201 KinEng = 641.9119 Temp = 296.3506
	+PotEng = -4051.2320 E_bond = 0.3859 E_angle = 3.3893
	+E_dihed = 1.1550 E_impro = 0.0000 E_vdwl = 891.3808
	+E_coul = 14577.0992 E_long = -19524.6421 Press = 2251.9562
	+Volume = 10886.4966
	+SHAKE stats (type/ave/delta) on step 1475000
	+ 2 1.09007 5.28975e-07
	+ 4 0.94506 0
	+ 5 1.00006 4.6822e-06
	+ 6 109.47 0.000421643
	+---------------- Step 1475000 ----- CPU = 4868.4036 (sec) ----------------
	+TotEng = -3417.9800 KinEng = 664.4582 Temp = 306.7596
	+PotEng = -4082.4383 E_bond = 0.2469 E_angle = 3.4858
	+E_dihed = 0.7325 E_impro = 0.0000 E_vdwl = 840.8882
	+E_coul = 14596.3463 E_long = -19524.1380 Press = 1110.7463
	+Volume = 10917.1388
	+SHAKE stats (type/ave/delta) on step 1480000
	+ 2 1.0899 1.90139e-06
	+ 4 0.944909 0
	+ 5 0.999905 6.85708e-06
	+ 6 109.47 0.000838556
	+---------------- Step 1480000 ----- CPU = 4885.7557 (sec) ----------------
	+TotEng = -3328.3104 KinEng = 645.4105 Temp = 297.9658
	+PotEng = -3973.7209 E_bond = 0.2146 E_angle = 3.2115
	+E_dihed = 0.5849 E_impro = 0.0000 E_vdwl = 742.5106
	+E_coul = 14804.8241 E_long = -19525.0667 Press = -328.8295
	+Volume = 11122.1281
	+SHAKE stats (type/ave/delta) on step 1485000
	+ 2 1.09003 5.67258e-07
	+ 4 0.945027 0
	+ 5 1.00003 4.49688e-06
	+ 6 109.47 0.000532913
	+---------------- Step 1485000 ----- CPU = 4902.7240 (sec) ----------------
	+TotEng = -3358.6464 KinEng = 629.9149 Temp = 290.8120
	+PotEng = -3988.5613 E_bond = 1.3622 E_angle = 2.1331
	+E_dihed = 0.8202 E_impro = 0.0000 E_vdwl = 774.3207
	+E_coul = 14755.3133 E_long = -19522.5108 Press = 184.2674
	+Volume = 11081.4422
	+SHAKE stats (type/ave/delta) on step 1490000
	+ 2 1.08996 2.14808e-07
	+ 4 0.944967 0
	+ 5 0.999965 4.85675e-06
	+ 6 109.47 0.000388127
	+---------------- Step 1490000 ----- CPU = 4919.4269 (sec) ----------------
	+TotEng = -3398.9504 KinEng = 628.7239 Temp = 290.2622
	+PotEng = -4027.6743 E_bond = 0.2037 E_angle = 2.8282
	+E_dihed = 0.5355 E_impro = 0.0000 E_vdwl = 809.1112
	+E_coul = 14684.4880 E_long = -19524.8409 Press = 873.4826
	+Volume = 10840.9518
	+SHAKE stats (type/ave/delta) on step 1495000
	+ 2 1.08996 3.77026e-06
	+ 4 0.944967 0
	+ 5 0.999965 1.0221e-05
	+ 6 109.47 0.000772567
	+---------------- Step 1495000 ----- CPU = 4936.0236 (sec) ----------------
	+TotEng = -3384.3494 KinEng = 645.1340 Temp = 297.8382
	+PotEng = -4029.4834 E_bond = 0.1352 E_angle = 2.6831
	+E_dihed = 1.4816 E_impro = 0.0000 E_vdwl = 791.6757
	+E_coul = 14696.6109 E_long = -19522.0698 Press = 854.4324
	+Volume = 10806.8129
	+SHAKE stats (type/ave/delta) on step 1500000
	+ 2 1.09001 7.17839e-07
	+ 4 0.945011 0
	+ 5 1.00001 5.23802e-06
	+ 6 109.47 0.000464499
	+---------------- Step 1500000 ----- CPU = 4952.9072 (sec) ----------------
	+TotEng = -3354.9389 KinEng = 653.9768 Temp = 301.9206
	+PotEng = -4008.9157 E_bond = 0.1131 E_angle = 2.3140
	+E_dihed = 0.5214 E_impro = 0.0000 E_vdwl = 738.7784
	+E_coul = 14774.4640 E_long = -19525.1066 Press = -605.0313
	+Volume = 10986.4398
	+SHAKE stats (type/ave/delta) on step 1505000
	+ 2 1.08989 6.13691e-07
	+ 4 0.944903 0
	+ 5 0.999898 5.42653e-06
	+ 6 109.47 0.000486626
	+---------------- Step 1505000 ----- CPU = 4969.0779 (sec) ----------------
	+TotEng = -3376.4626 KinEng = 661.3113 Temp = 305.3067
	+PotEng = -4037.7738 E_bond = 0.0926 E_angle = 4.9349
	+E_dihed = 0.1225 E_impro = 0.0000 E_vdwl = 791.9490
	+E_coul = 14686.9486 E_long = -19521.8215 Press = 415.0097
	+Volume = 10931.1483
	+SHAKE stats (type/ave/delta) on step 1510000
	+ 2 1.09005 2.41174e-06
	+ 4 0.94504 0
	+ 5 1.00004 6.30675e-06
	+ 6 109.47 0.000525542
	+---------------- Step 1510000 ----- CPU = 4984.7267 (sec) ----------------
	+TotEng = -3320.7255 KinEng = 684.8487 Temp = 316.1732
	+PotEng = -4005.5743 E_bond = 1.0861 E_angle = 1.9223
	+E_dihed = 0.2186 E_impro = 0.0000 E_vdwl = 749.3604
	+E_coul = 14764.6445 E_long = -19522.8061 Press = -82.9078
	+Volume = 11038.7165
	+SHAKE stats (type/ave/delta) on step 1515000
	+ 2 1.09005 1.38196e-06
	+ 4 0.945039 0
	+ 5 1.00004 7.77411e-06
	+ 6 109.47 0.000540192
	+---------------- Step 1515000 ----- CPU = 5000.3694 (sec) ----------------
	+TotEng = -3402.3280 KinEng = 651.6939 Temp = 300.8667
	+PotEng = -4054.0219 E_bond = 0.2350 E_angle = 1.5727
	+E_dihed = 0.6144 E_impro = 0.0000 E_vdwl = 788.5099
	+E_coul = 14679.8745 E_long = -19524.8283 Press = 124.0795
	+Volume = 10954.2189
	+SHAKE stats (type/ave/delta) on step 1520000
	+ 2 1.08997 5.66371e-07
	+ 4 0.944977 0
	+ 5 0.999977 4.66791e-06
	+ 6 109.47 0.000370612
	+---------------- Step 1520000 ----- CPU = 5015.6747 (sec) ----------------
	+TotEng = -3401.7087 KinEng = 645.0606 Temp = 297.8043
	+PotEng = -4046.7693 E_bond = 0.3374 E_angle = 2.8250
	+E_dihed = 1.8324 E_impro = 0.0000 E_vdwl = 795.0103
	+E_coul = 14678.0168 E_long = -19524.7912 Press = 336.6639
	+Volume = 10869.9169
	+SHAKE stats (type/ave/delta) on step 1525000
	+ 2 1.09003 1.26308e-06
	+ 4 0.945024 0
	+ 5 1.00003 5.18518e-06
	+ 6 109.47 0.000540009
	+---------------- Step 1525000 ----- CPU = 5031.3215 (sec) ----------------
	+TotEng = -3421.8516 KinEng = 654.2415 Temp = 302.0428
	+PotEng = -4076.0930 E_bond = 0.0209 E_angle = 4.0290
	+E_dihed = 0.4488 E_impro = 0.0000 E_vdwl = 755.7335
	+E_coul = 14688.8657 E_long = -19525.1910 Press = -495.9556
	+Volume = 10961.4870
	+SHAKE stats (type/ave/delta) on step 1530000
	+ 2 1.09007 9.72533e-07
	+ 4 0.945057 0
	+ 5 1.00006 4.77516e-06
	+ 6 109.47 0.000382315
	+---------------- Step 1530000 ----- CPU = 5047.7513 (sec) ----------------
	+TotEng = -3376.6633 KinEng = 629.6397 Temp = 290.6849
	+PotEng = -4006.3030 E_bond = 0.0515 E_angle = 5.0323
	+E_dihed = 0.3560 E_impro = 0.0000 E_vdwl = 707.4266
	+E_coul = 14806.1543 E_long = -19525.3237 Press = -1186.0165
	+Volume = 11026.4307
	+SHAKE stats (type/ave/delta) on step 1535000
	+ 2 1.09002 1.25252e-06
	+ 4 0.945013 0
	+ 5 1.00001 7.85404e-06
	+ 6 109.47 0.00057546
	+---------------- Step 1535000 ----- CPU = 5064.3180 (sec) ----------------
	+TotEng = -3351.5775 KinEng = 644.1015 Temp = 297.3615
	+PotEng = -3995.6790 E_bond = 1.6708 E_angle = 4.2816
	+E_dihed = 0.4525 E_impro = 0.0000 E_vdwl = 763.4264
	+E_coul = 14758.6350 E_long = -19524.1454 Press = 118.9556
	+Volume = 10936.6528
	+SHAKE stats (type/ave/delta) on step 1540000
	+ 2 1.09002 4.15956e-06
	+ 4 0.945018 0
	+ 5 1.00002 1.40853e-05
	+ 6 109.47 0.00109654
	+---------------- Step 1540000 ----- CPU = 5081.7904 (sec) ----------------
	+TotEng = -3362.9998 KinEng = 647.7585 Temp = 299.0498
	+PotEng = -4010.7583 E_bond = 1.3513 E_angle = 4.8792
	+E_dihed = 0.1237 E_impro = 0.0000 E_vdwl = 734.0644
	+E_coul = 14774.5022 E_long = -19525.6790 Press = -702.2453
	+Volume = 11021.0540
	+SHAKE stats (type/ave/delta) on step 1545000
	+ 2 1.09006 8.32345e-07
	+ 4 0.945049 0
	+ 5 1.00005 9.0999e-06
	+ 6 109.47 0.000720017
	+---------------- Step 1545000 ----- CPU = 5098.4993 (sec) ----------------
	+TotEng = -3358.7932 KinEng = 642.7904 Temp = 296.7562
	+PotEng = -4001.5836 E_bond = 0.1292 E_angle = 3.7927
	+E_dihed = 1.1797 E_impro = 0.0000 E_vdwl = 747.0911
	+E_coul = 14770.9703 E_long = -19524.7466 Press = -329.3249
	+Volume = 11005.0271
	+SHAKE stats (type/ave/delta) on step 1550000
	+ 2 1.08997 1.46462e-06
	+ 4 0.944978 0
	+ 5 0.999977 6.4033e-06
	+ 6 109.47 0.00048735
	+---------------- Step 1550000 ----- CPU = 5115.0152 (sec) ----------------
	+TotEng = -3390.3277 KinEng = 642.5095 Temp = 296.6265
	+PotEng = -4032.8372 E_bond = 1.2013 E_angle = 4.8178
	+E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 761.1726
	+E_coul = 14722.8741 E_long = -19523.1905 Press = -507.4685
	+Volume = 11036.6356
	+SHAKE stats (type/ave/delta) on step 1555000
	+ 2 1.09006 1.78344e-06
	+ 4 0.945055 0
	+ 5 1.00006 4.25633e-06
	+ 6 109.47 0.00043191
	+---------------- Step 1555000 ----- CPU = 5131.4026 (sec) ----------------
	+TotEng = -3395.4467 KinEng = 621.3050 Temp = 286.8371
	+PotEng = -4016.7516 E_bond = 0.9199 E_angle = 2.6828
	+E_dihed = 1.2469 E_impro = 0.0000 E_vdwl = 742.6933
	+E_coul = 14759.3219 E_long = -19523.6164 Press = -971.5174
	+Volume = 11215.2933
	+SHAKE stats (type/ave/delta) on step 1560000
	+ 2 1.08994 1.95625e-07
	+ 4 0.94495 0
	+ 5 0.999948 3.76449e-06
	+ 6 109.47 0.000373303
	+---------------- Step 1560000 ----- CPU = 5148.1971 (sec) ----------------
	+TotEng = -3327.2408 KinEng = 657.6504 Temp = 303.6166
	+PotEng = -3984.8913 E_bond = 0.6571 E_angle = 3.1630
	+E_dihed = 0.0604 E_impro = 0.0000 E_vdwl = 731.5552
	+E_coul = 14801.2480 E_long = -19521.5750 Press = -336.8712
	+Volume = 10893.1580
	+SHAKE stats (type/ave/delta) on step 1565000
	+ 2 1.08992 1.02256e-06
	+ 4 0.944927 0
	+ 5 0.999924 6.46064e-06
	+ 6 109.47 0.000469483
	+---------------- Step 1565000 ----- CPU = 5164.7072 (sec) ----------------
	+TotEng = -3367.1144 KinEng = 636.5265 Temp = 293.8644
	+PotEng = -4003.6409 E_bond = 0.3875 E_angle = 5.3327
	+E_dihed = 0.3803 E_impro = 0.0000 E_vdwl = 742.9999
	+E_coul = 14771.3037 E_long = -19524.0451 Press = -565.0110
	+Volume = 11027.9969
	+SHAKE stats (type/ave/delta) on step 1570000
	+ 2 1.09002 1.08166e-06
	+ 4 0.94502 0
	+ 5 1.00002 4.38946e-06
	+ 6 109.47 0.000485266
	+---------------- Step 1570000 ----- CPU = 5181.3329 (sec) ----------------
	+TotEng = -3410.5421 KinEng = 627.3087 Temp = 289.6088
	+PotEng = -4037.8507 E_bond = 0.1267 E_angle = 4.8651
	+E_dihed = 0.1034 E_impro = 0.0000 E_vdwl = 779.1905
	+E_coul = 14702.9025 E_long = -19525.0390 Press = -139.6470
	+Volume = 11128.1196
	+SHAKE stats (type/ave/delta) on step 1575000
	+ 2 1.0899 3.86243e-06
	+ 4 0.944915 0
	+ 5 0.999911 1.28388e-05
	+ 6 109.47 0.00127571
	+---------------- Step 1575000 ----- CPU = 5197.5813 (sec) ----------------
	+TotEng = -3356.0114 KinEng = 657.2858 Temp = 303.4483
	+PotEng = -4013.2972 E_bond = 0.9993 E_angle = 7.2813
	+E_dihed = 0.4740 E_impro = 0.0000 E_vdwl = 771.8218
	+E_coul = 14731.1985 E_long = -19525.0722 Press = 13.1923
	+Volume = 10984.9691
	+SHAKE stats (type/ave/delta) on step 1580000
	+ 2 1.09008 5.02859e-06
	+ 4 0.945067 0
	+ 5 1.00007 8.28088e-06
	+ 6 109.47 0.00089793
	+---------------- Step 1580000 ----- CPU = 5213.9399 (sec) ----------------
	+TotEng = -3374.9198 KinEng = 676.7103 Temp = 312.4160
	+PotEng = -4051.6301 E_bond = 0.4261 E_angle = 3.0241
	+E_dihed = 0.1661 E_impro = 0.0000 E_vdwl = 786.1752
	+E_coul = 14682.1335 E_long = -19523.5551 Press = 428.2540
	+Volume = 10844.2728
	+SHAKE stats (type/ave/delta) on step 1585000
	+ 2 1.08997 6.91658e-07
	+ 4 0.944973 0
	+ 5 0.999972 4.60701e-06
	+ 6 109.47 0.00042018
	+---------------- Step 1585000 ----- CPU = 5230.5022 (sec) ----------------
	+TotEng = -3438.4227 KinEng = 604.1295 Temp = 278.9077
	+PotEng = -4042.5523 E_bond = 0.7282 E_angle = 5.5581
	+E_dihed = 0.3942 E_impro = 0.0000 E_vdwl = 783.2172
	+E_coul = 14694.3293 E_long = -19526.7792 Press = 189.9635
	+Volume = 11008.9009
	+SHAKE stats (type/ave/delta) on step 1590000
	+ 2 1.09 1.26722e-06
	+ 4 0.944998 0
	+ 5 1 6.19527e-06
	+ 6 109.47 0.000535618
	+---------------- Step 1590000 ----- CPU = 5247.0085 (sec) ----------------
	+TotEng = -3354.7031 KinEng = 659.6526 Temp = 304.5410
	+PotEng = -4014.3558 E_bond = 2.8379 E_angle = 2.2071
	+E_dihed = 1.3174 E_impro = 0.0000 E_vdwl = 727.2415
	+E_coul = 14773.8838 E_long = -19521.8435 Press = -947.4741
	+Volume = 10922.5718
	+SHAKE stats (type/ave/delta) on step 1595000
	+ 2 1.08995 3.42026e-06
	+ 4 0.944959 0
	+ 5 0.999958 1.1182e-05
	+ 6 109.47 0.000860275
	+---------------- Step 1595000 ----- CPU = 5263.4504 (sec) ----------------
	+TotEng = -3327.2330 KinEng = 658.7800 Temp = 304.1381
	+PotEng = -3986.0130 E_bond = 0.7375 E_angle = 2.6507
	+E_dihed = 0.8789 E_impro = 0.0000 E_vdwl = 823.8210
	+E_coul = 14708.0463 E_long = -19522.1474 Press = 1457.8609
	+Volume = 10945.2068
	+SHAKE stats (type/ave/delta) on step 1600000
	+ 2 1.08991 1.8865e-06
	+ 4 0.94492 0
	+ 5 0.999915 6.50887e-06
	+ 6 109.47 0.00063513
	+---------------- Step 1600000 ----- CPU = 5280.2739 (sec) ----------------
	+TotEng = -3362.1059 KinEng = 673.2056 Temp = 310.7980
	+PotEng = -4035.3115 E_bond = 0.1115 E_angle = 3.8411
	+E_dihed = 0.1050 E_impro = 0.0000 E_vdwl = 794.3375
	+E_coul = 14691.7779 E_long = -19525.4844 Press = 495.0824
	+Volume = 10923.2005
	+SHAKE stats (type/ave/delta) on step 1605000
	+ 2 1.09005 5.46794e-07
	+ 4 0.945043 0
	+ 5 1.00005 4.90595e-06
	+ 6 109.47 0.000388475
	+---------------- Step 1605000 ----- CPU = 5296.2146 (sec) ----------------
	+TotEng = -3406.6300 KinEng = 639.0330 Temp = 295.0215
	+PotEng = -4045.6630 E_bond = 0.1907 E_angle = 4.5961
	+E_dihed = 1.0320 E_impro = 0.0000 E_vdwl = 741.8368
	+E_coul = 14733.1465 E_long = -19526.4650 Press = -529.2644
	+Volume = 10882.1168
	+SHAKE stats (type/ave/delta) on step 1610000
	+ 2 1.09005 3.72901e-06
	+ 4 0.945042 0
	+ 5 1.00005 1.15808e-05
	+ 6 109.47 0.000931188
	+---------------- Step 1610000 ----- CPU = 5312.5971 (sec) ----------------
	+TotEng = -3405.9099 KinEng = 616.4286 Temp = 284.5858
	+PotEng = -4022.3385 E_bond = 0.3821 E_angle = 4.0264
	+E_dihed = 1.6349 E_impro = 0.0000 E_vdwl = 791.8577
	+E_coul = 14701.9812 E_long = -19522.2209 Press = 348.2936
	+Volume = 10892.0781
	+SHAKE stats (type/ave/delta) on step 1615000
	+ 2 1.09001 1.61704e-06
	+ 4 0.945007 0
	+ 5 1.00001 5.62452e-06
	+ 6 109.47 0.000568752
	+---------------- Step 1615000 ----- CPU = 5329.3012 (sec) ----------------
	+TotEng = -3401.2975 KinEng = 657.9103 Temp = 303.7366
	+PotEng = -4059.2078 E_bond = 0.0741 E_angle = 4.5455
	+E_dihed = 0.3989 E_impro = 0.0000 E_vdwl = 794.3534
	+E_coul = 14666.3894 E_long = -19524.9692 Press = 571.2813
	+Volume = 10740.1173
	+SHAKE stats (type/ave/delta) on step 1620000
	+ 2 1.09 3.03691e-06
	+ 4 0.945002 0
	+ 5 1 1.26312e-05
	+ 6 109.47 0.00124639
	+---------------- Step 1620000 ----- CPU = 5345.6026 (sec) ----------------
	+TotEng = -3369.7575 KinEng = 695.7876 Temp = 321.2234
	+PotEng = -4065.5451 E_bond = 1.7240 E_angle = 4.7917
	+E_dihed = 0.2685 E_impro = 0.0000 E_vdwl = 752.0584
	+E_coul = 14700.4363 E_long = -19524.8240 Press = -1060.8924
	+Volume = 11093.0289
	+SHAKE stats (type/ave/delta) on step 1625000
	+ 2 1.08985 4.99466e-06
	+ 4 0.944869 1.22125e-15
	+ 5 0.999862 1.45381e-05
	+ 6 109.47 0.000809203
	+---------------- Step 1625000 ----- CPU = 5361.8823 (sec) ----------------
	+TotEng = -3413.6027 KinEng = 626.7130 Temp = 289.3338
	+PotEng = -4040.3158 E_bond = 0.2648 E_angle = 4.7642
	+E_dihed = 0.3478 E_impro = 0.0000 E_vdwl = 744.7488
	+E_coul = 14734.5030 E_long = -19524.9443 Press = -1012.4206
	+Volume = 11181.7867
	+SHAKE stats (type/ave/delta) on step 1630000
	+ 2 1.08994 1.68281e-06
	+ 4 0.944945 0
	+ 5 0.999942 7.1687e-06
	+ 6 109.47 0.000926689
	+---------------- Step 1630000 ----- CPU = 5376.9809 (sec) ----------------
	+TotEng = -3287.0658 KinEng = 685.0932 Temp = 316.2861
	+PotEng = -3972.1590 E_bond = 0.1992 E_angle = 8.9252
	+E_dihed = 0.7381 E_impro = 0.0000 E_vdwl = 802.6962
	+E_coul = 14736.7765 E_long = -19521.4942 Press = 1482.5276
	+Volume = 10690.8868
	+SHAKE stats (type/ave/delta) on step 1635000
	+ 2 1.08998 2.88605e-06
	+ 4 0.944979 0
	+ 5 0.999978 4.5159e-06
	+ 6 109.47 0.000558727
	+---------------- Step 1635000 ----- CPU = 5391.9530 (sec) ----------------
	+TotEng = -3322.8791 KinEng = 671.9104 Temp = 310.2000
	+PotEng = -3994.7894 E_bond = 0.3908 E_angle = 4.9589
	+E_dihed = 0.4384 E_impro = 0.0000 E_vdwl = 712.1860
	+E_coul = 14809.4508 E_long = -19522.2143 Press = -798.0595
	+Volume = 10999.6759
	+SHAKE stats (type/ave/delta) on step 1640000
	+ 2 1.09 5.77212e-07
	+ 4 0.944996 0
	+ 5 0.999997 5.22214e-06
	+ 6 109.47 0.000497304
	+---------------- Step 1640000 ----- CPU = 5406.6734 (sec) ----------------
	+TotEng = -3299.2479 KinEng = 652.7235 Temp = 301.3420
	+PotEng = -3951.9714 E_bond = 0.7562 E_angle = 3.7898
	+E_dihed = 1.2925 E_impro = 0.0000 E_vdwl = 763.9819
	+E_coul = 14803.3547 E_long = -19525.1465 Press = 485.9821
	+Volume = 10969.8067
	+SHAKE stats (type/ave/delta) on step 1645000
	+ 2 1.08991 7.17793e-07
	+ 4 0.944925 0
	+ 5 0.999922 7.21113e-06
	+ 6 109.47 0.000772455
	+---------------- Step 1645000 ----- CPU = 5421.3768 (sec) ----------------
	+TotEng = -3323.4680 KinEng = 654.8769 Temp = 302.3362
	+PotEng = -3978.3448 E_bond = 0.7367 E_angle = 3.5639
	+E_dihed = 2.3282 E_impro = 0.0000 E_vdwl = 793.6189
	+E_coul = 14743.5798 E_long = -19522.1723 Press = 792.5543
	+Volume = 10988.5216
	+SHAKE stats (type/ave/delta) on step 1650000
	+ 2 1.09009 3.69384e-06
	+ 4 0.945073 0
	+ 5 1.00009 1.60627e-05
	+ 6 109.47 0.00133265
	+---------------- Step 1650000 ----- CPU = 5436.2514 (sec) ----------------
	+TotEng = -3416.3779 KinEng = 629.8822 Temp = 290.7969
	+PotEng = -4046.2601 E_bond = 0.4683 E_angle = 5.4620
	+E_dihed = 0.4284 E_impro = 0.0000 E_vdwl = 799.0424
	+E_coul = 14672.5595 E_long = -19524.2208 Press = 476.2828
	+Volume = 11001.1424
	+SHAKE stats (type/ave/delta) on step 1655000
	+ 2 1.09003 2.81705e-07
	+ 4 0.94503 0
	+ 5 1.00003 3.97376e-06
	+ 6 109.47 0.000372311
	+---------------- Step 1655000 ----- CPU = 5452.6973 (sec) ----------------
	+TotEng = -3389.5788 KinEng = 651.5151 Temp = 300.7841
	+PotEng = -4041.0939 E_bond = 0.0512 E_angle = 4.4774
	+E_dihed = 1.9088 E_impro = 0.0000 E_vdwl = 735.8188
	+E_coul = 14741.2035 E_long = -19524.5535 Press = -887.0044
	+Volume = 11164.7355
	+SHAKE stats (type/ave/delta) on step 1660000
	+ 2 1.08999 1.89659e-06
	+ 4 0.944987 0
	+ 5 0.999987 5.04935e-06
	+ 6 109.47 0.000502659
	+---------------- Step 1660000 ----- CPU = 5469.5618 (sec) ----------------
	+TotEng = -3351.3195 KinEng = 647.5234 Temp = 298.9413
	+PotEng = -3998.8429 E_bond = 0.6466 E_angle = 3.1254
	+E_dihed = 0.3944 E_impro = 0.0000 E_vdwl = 771.0963
	+E_coul = 14753.1961 E_long = -19527.3015 Press = 108.0568
	+Volume = 11175.5936
	+SHAKE stats (type/ave/delta) on step 1665000
	+ 2 1.09004 6.92594e-07
	+ 4 0.945032 0
	+ 5 1.00003 4.61998e-06
	+ 6 109.47 0.000430491
	+---------------- Step 1665000 ----- CPU = 5486.0906 (sec) ----------------
	+TotEng = -3391.0318 KinEng = 670.3714 Temp = 309.4895
	+PotEng = -4061.4032 E_bond = 0.1540 E_angle = 4.0766
	+E_dihed = 2.1187 E_impro = 0.0000 E_vdwl = 786.2917
	+E_coul = 14671.2437 E_long = -19525.2879 Press = 282.1795
	+Volume = 10853.4253
	+SHAKE stats (type/ave/delta) on step 1670000
	+ 2 1.08994 2.264e-06
	+ 4 0.944948 0
	+ 5 0.999945 7.9858e-06
	+ 6 109.47 0.000803941
	+---------------- Step 1670000 ----- CPU = 5502.6239 (sec) ----------------
	+TotEng = -3373.4750 KinEng = 643.8760 Temp = 297.2574
	+PotEng = -4017.3511 E_bond = 1.6373 E_angle = 3.6387
	+E_dihed = 1.5747 E_impro = 0.0000 E_vdwl = 718.7472
	+E_coul = 14779.1276 E_long = -19522.0766 Press = -760.7455
	+Volume = 11040.5400
	+SHAKE stats (type/ave/delta) on step 1675000
	+ 2 1.08992 3.14603e-06
	+ 4 0.944935 0
	+ 5 0.999931 7.92925e-06
	+ 6 109.47 0.000980641
	+---------------- Step 1675000 ----- CPU = 5519.0159 (sec) ----------------
	+TotEng = -3351.7084 KinEng = 662.9804 Temp = 306.0773
	+PotEng = -4014.6887 E_bond = 0.3881 E_angle = 6.1973
	+E_dihed = 0.1200 E_impro = 0.0000 E_vdwl = 740.9644
	+E_coul = 14764.5034 E_long = -19526.8620 Press = -927.9136
	+Volume = 11360.0837
	+SHAKE stats (type/ave/delta) on step 1680000
	+ 2 1.0899 8.03754e-06
	+ 4 0.944921 0
	+ 5 0.999909 1.49938e-05
	+ 6 109.47 0.00150115
	+---------------- Step 1680000 ----- CPU = 5535.8695 (sec) ----------------
	+TotEng = -3364.9295 KinEng = 673.3305 Temp = 310.8556
	+PotEng = -4038.2599 E_bond = 0.4440 E_angle = 4.7299
	+E_dihed = 0.4461 E_impro = 0.0000 E_vdwl = 776.9534
	+E_coul = 14706.5830 E_long = -19527.4162 Press = 494.1517
	+Volume = 10761.4015
	+SHAKE stats (type/ave/delta) on step 1685000
	+ 2 1.08996 6.92927e-07
	+ 4 0.944968 0
	+ 5 0.999967 5.05891e-06
	+ 6 109.47 0.000604083
	+---------------- Step 1685000 ----- CPU = 5552.9975 (sec) ----------------
	+TotEng = -3370.5690 KinEng = 640.1148 Temp = 295.5210
	+PotEng = -4010.6838 E_bond = 0.6224 E_angle = 3.8300
	+E_dihed = 1.3953 E_impro = 0.0000 E_vdwl = 775.5318
	+E_coul = 14734.0906 E_long = -19526.1540 Press = 266.0336
	+Volume = 10970.2124
	+SHAKE stats (type/ave/delta) on step 1690000
	+ 2 1.08988 9.79175e-08
	+ 4 0.944898 0
	+ 5 0.999893 3.8306e-06
	+ 6 109.47 0.000342142
	+---------------- Step 1690000 ----- CPU = 5570.2619 (sec) ----------------
	+TotEng = -3363.0318 KinEng = 664.5689 Temp = 306.8107
	+PotEng = -4027.6007 E_bond = 0.0293 E_angle = 3.5506
	+E_dihed = 1.4166 E_impro = 0.0000 E_vdwl = 746.4471
	+E_coul = 14745.1332 E_long = -19524.1776 Press = -324.4214
	+Volume = 11006.1469
	+SHAKE stats (type/ave/delta) on step 1695000
	+ 2 1.09005 7.50785e-08
	+ 4 0.945041 0
	+ 5 1.00004 3.99856e-06
	+ 6 109.47 0.000382041
	+---------------- Step 1695000 ----- CPU = 5586.6946 (sec) ----------------
	+TotEng = -3429.2771 KinEng = 622.1167 Temp = 287.2118
	+PotEng = -4051.3938 E_bond = 0.7280 E_angle = 4.4142
	+E_dihed = 1.2654 E_impro = 0.0000 E_vdwl = 761.1489
	+E_coul = 14705.0403 E_long = -19523.9906 Press = -411.5959
	+Volume = 10977.5415
	+SHAKE stats (type/ave/delta) on step 1700000
	+ 2 1.08997 2.49369e-07
	+ 4 0.944977 0
	+ 5 0.999977 3.79408e-06
	+ 6 109.47 0.000383079
	+---------------- Step 1700000 ----- CPU = 5602.9011 (sec) ----------------
	+TotEng = -3371.5811 KinEng = 662.3547 Temp = 305.7885
	+PotEng = -4033.9359 E_bond = 0.1986 E_angle = 1.7052
	+E_dihed = 0.2428 E_impro = 0.0000 E_vdwl = 745.5082
	+E_coul = 14740.9107 E_long = -19522.5013 Press = -695.1474
	+Volume = 11084.0472
	+SHAKE stats (type/ave/delta) on step 1705000
	+ 2 1.09005 4.38484e-06
	+ 4 0.945046 1.55431e-15
	+ 5 1.00005 1.06519e-05
	+ 6 109.47 0.00133653
	+---------------- Step 1705000 ----- CPU = 5619.6152 (sec) ----------------
	+TotEng = -3370.3928 KinEng = 652.8011 Temp = 301.3778
	+PotEng = -4023.1939 E_bond = 0.3503 E_angle = 4.3077
	+E_dihed = 0.7267 E_impro = 0.0000 E_vdwl = 788.9702
	+E_coul = 14705.8491 E_long = -19523.3979 Press = 392.9253
	+Volume = 10966.9251
	+SHAKE stats (type/ave/delta) on step 1710000
	+ 2 1.09006 5.85836e-07
	+ 4 0.945051 0
	+ 5 1.00005 4.44423e-06
	+ 6 109.47 0.000396605
	+---------------- Step 1710000 ----- CPU = 5636.5848 (sec) ----------------
	+TotEng = -3375.8215 KinEng = 647.7355 Temp = 299.0392
	+PotEng = -4023.5570 E_bond = 0.3196 E_angle = 3.3112
	+E_dihed = 0.3556 E_impro = 0.0000 E_vdwl = 780.5184
	+E_coul = 14715.8097 E_long = -19523.8714 Press = 126.8364
	+Volume = 11174.8968
	+SHAKE stats (type/ave/delta) on step 1715000
	+ 2 1.08994 1.52153e-06
	+ 4 0.944947 0
	+ 5 0.999945 7.4658e-06
	+ 6 109.47 0.000614895
	+---------------- Step 1715000 ----- CPU = 5654.0540 (sec) ----------------
	+TotEng = -3372.8558 KinEng = 627.3177 Temp = 289.6130
	+PotEng = -4000.1736 E_bond = 0.3705 E_angle = 3.2543
	+E_dihed = 1.1962 E_impro = 0.0000 E_vdwl = 759.1016
	+E_coul = 14761.4436 E_long = -19525.5397 Press = -153.3399
	+Volume = 11052.4014
	+SHAKE stats (type/ave/delta) on step 1720000
	+ 2 1.08999 2.08567e-08
	+ 4 0.944987 0
	+ 5 0.999987 3.4224e-06
	+ 6 109.47 0.000362509
	+---------------- Step 1720000 ----- CPU = 5670.3589 (sec) ----------------
	+TotEng = -3405.0158 KinEng = 647.4954 Temp = 298.9284
	+PotEng = -4052.5112 E_bond = 1.2228 E_angle = 1.8037
	+E_dihed = 0.4723 E_impro = 0.0000 E_vdwl = 797.5006
	+E_coul = 14670.7517 E_long = -19524.2624 Press = 380.4806
	+Volume = 11090.8893
	+SHAKE stats (type/ave/delta) on step 1725000
	+ 2 1.09007 1.1969e-06
	+ 4 0.94506 0
	+ 5 1.00006 5.39593e-06
	+ 6 109.47 0.000429917
	+---------------- Step 1725000 ----- CPU = 5686.9346 (sec) ----------------
	+TotEng = -3394.8166 KinEng = 608.3815 Temp = 280.8707
	+PotEng = -4003.1981 E_bond = 0.4693 E_angle = 3.6172
	+E_dihed = 2.2945 E_impro = 0.0000 E_vdwl = 729.6664
	+E_coul = 14787.6302 E_long = -19526.8757 Press = -826.7450
	+Volume = 11082.2776
	+SHAKE stats (type/ave/delta) on step 1730000
	+ 2 1.09007 5.55337e-07
	+ 4 0.945057 0
	+ 5 1.00006 5.18106e-06
	+ 6 109.47 0.000438413
	+---------------- Step 1730000 ----- CPU = 5703.4867 (sec) ----------------
	+TotEng = -3345.6922 KinEng = 673.0779 Temp = 310.7390
	+PotEng = -4018.7701 E_bond = 0.0170 E_angle = 2.9496
	+E_dihed = 1.8820 E_impro = 0.0000 E_vdwl = 779.9095
	+E_coul = 14719.4188 E_long = -19522.9471 Press = 265.7635
	+Volume = 11095.0362
	+SHAKE stats (type/ave/delta) on step 1735000
	+ 2 1.09002 7.13017e-07
	+ 4 0.945017 0
	+ 5 1.00002 4.89565e-06
	+ 6 109.47 0.000427731
	+---------------- Step 1735000 ----- CPU = 5719.8825 (sec) ----------------
	+TotEng = -3412.6192 KinEng = 642.8459 Temp = 296.7818
	+PotEng = -4055.4651 E_bond = 0.2898 E_angle = 1.2609
	+E_dihed = 0.2632 E_impro = 0.0000 E_vdwl = 744.7620
	+E_coul = 14723.5169 E_long = -19525.5579 Press = -515.5188
	+Volume = 10850.0710
	+SHAKE stats (type/ave/delta) on step 1740000
	+ 2 1.08998 6.74883e-07
	+ 4 0.944981 0
	+ 5 0.999981 4.97946e-06
	+ 6 109.47 0.000417789
	+---------------- Step 1740000 ----- CPU = 5736.0392 (sec) ----------------
	+TotEng = -3337.6825 KinEng = 666.8258 Temp = 307.8526
	+PotEng = -4004.5083 E_bond = 0.0918 E_angle = 6.5500
	+E_dihed = 0.2300 E_impro = 0.0000 E_vdwl = 751.2758
	+E_coul = 14760.8731 E_long = -19523.5290 Press = -403.4663
	+Volume = 11129.0868
	+SHAKE stats (type/ave/delta) on step 1745000
	+ 2 1.08996 2.18468e-06
	+ 4 0.944962 0
	+ 5 0.99996 1.08054e-05
	+ 6 109.47 0.000862749
	+---------------- Step 1745000 ----- CPU = 5752.2330 (sec) ----------------
	+TotEng = -3350.5869 KinEng = 662.1251 Temp = 305.6825
	+PotEng = -4012.7120 E_bond = 1.4110 E_angle = 3.3422
	+E_dihed = 0.3032 E_impro = 0.0000 E_vdwl = 738.7426
	+E_coul = 14768.4610 E_long = -19524.9720 Press = -342.8109
	+Volume = 11010.4970
	+SHAKE stats (type/ave/delta) on step 1750000
	+ 2 1.08998 1.07232e-06
	+ 4 0.94498 0
	+ 5 0.99998 5.36437e-06
	+ 6 109.47 0.000398183
	+---------------- Step 1750000 ----- CPU = 5768.8341 (sec) ----------------
	+TotEng = -3390.3861 KinEng = 636.3913 Temp = 293.8020
	+PotEng = -4026.7775 E_bond = 0.2764 E_angle = 6.5601
	+E_dihed = 1.0847 E_impro = 0.0000 E_vdwl = 797.2547
	+E_coul = 14690.7782 E_long = -19522.7315 Press = 25.7329
	+Volume = 11221.9288
	+SHAKE stats (type/ave/delta) on step 1755000
	+ 2 1.08998 3.27564e-06
	+ 4 0.944985 0
	+ 5 0.999986 9.89407e-06
	+ 6 109.47 0.00101617
	+---------------- Step 1755000 ----- CPU = 5783.9727 (sec) ----------------
	+TotEng = -3350.7354 KinEng = 644.7670 Temp = 297.6688
	+PotEng = -3995.5024 E_bond = 1.3403 E_angle = 2.9561
	+E_dihed = 1.1423 E_impro = 0.0000 E_vdwl = 737.6364
	+E_coul = 14785.1052 E_long = -19523.6828 Press = -530.7997
	+Volume = 11044.7354
	+SHAKE stats (type/ave/delta) on step 1760000
	+ 2 1.09 1.03363e-06
	+ 4 0.945 0
	+ 5 1 7.95514e-06
	+ 6 109.47 0.000463175
	+---------------- Step 1760000 ----- CPU = 5799.5873 (sec) ----------------
	+TotEng = -3361.1708 KinEng = 652.3119 Temp = 301.1520
	+PotEng = -4013.4826 E_bond = 0.0936 E_angle = 3.2126
	+E_dihed = 0.2051 E_impro = 0.0000 E_vdwl = 761.9970
	+E_coul = 14743.4253 E_long = -19522.4163 Press = -67.9460
	+Volume = 11099.2328
	+SHAKE stats (type/ave/delta) on step 1765000
	+ 2 1.08986 1.47907e-06
	+ 4 0.944874 0
	+ 5 0.999869 8.19804e-06
	+ 6 109.47 0.000679884
	+---------------- Step 1765000 ----- CPU = 5815.0504 (sec) ----------------
	+TotEng = -3322.2848 KinEng = 646.8125 Temp = 298.6131
	+PotEng = -3969.0972 E_bond = 2.0168 E_angle = 2.3042
	+E_dihed = 1.2619 E_impro = 0.0000 E_vdwl = 734.7845
	+E_coul = 14816.3058 E_long = -19525.7704 Press = -533.6088
	+Volume = 11140.1593
	+SHAKE stats (type/ave/delta) on step 1770000
	+ 2 1.08987 9.44985e-08
	+ 4 0.944888 0
	+ 5 0.999883 4.22915e-06
	+ 6 109.47 0.000357353
	+---------------- Step 1770000 ----- CPU = 5830.4151 (sec) ----------------
	+TotEng = -3391.9206 KinEng = 650.7205 Temp = 300.4173
	+PotEng = -4042.6410 E_bond = 0.0640 E_angle = 6.7248
	+E_dihed = 0.6207 E_impro = 0.0000 E_vdwl = 848.2435
	+E_coul = 14626.9865 E_long = -19525.2805 Press = 1391.1765
	+Volume = 11022.2376
	+SHAKE stats (type/ave/delta) on step 1775000
	+ 2 1.09004 1.11338e-06
	+ 4 0.945037 0
	+ 5 1.00004 8.09155e-06
	+ 6 109.47 0.00057272
	+---------------- Step 1775000 ----- CPU = 5845.6413 (sec) ----------------
	+TotEng = -3391.9481 KinEng = 662.7211 Temp = 305.9576
	+PotEng = -4054.6693 E_bond = 0.0517 E_angle = 2.0098
	+E_dihed = 0.1310 E_impro = 0.0000 E_vdwl = 767.7612
	+E_coul = 14699.2673 E_long = -19523.8902 Press = -286.1033
	+Volume = 10932.3064
	+SHAKE stats (type/ave/delta) on step 1780000
	+ 2 1.08996 1.76404e-06
	+ 4 0.944969 0
	+ 5 0.999967 8.86661e-06
	+ 6 109.47 0.000813069
	+---------------- Step 1780000 ----- CPU = 5861.6296 (sec) ----------------
	+TotEng = -3353.8085 KinEng = 672.2135 Temp = 310.3400
	+PotEng = -4026.0220 E_bond = 1.7552 E_angle = 4.0439
	+E_dihed = 0.2888 E_impro = 0.0000 E_vdwl = 767.4561
	+E_coul = 14726.6372 E_long = -19526.2032 Press = 357.3123
	+Volume = 10745.0369
	+SHAKE stats (type/ave/delta) on step 1785000
	+ 2 1.09 1.77955e-06
	+ 4 0.945001 0
	+ 5 1 4.03012e-06
	+ 6 109.47 0.000419718
	+---------------- Step 1785000 ----- CPU = 5878.7633 (sec) ----------------
	+TotEng = -3427.9466 KinEng = 634.9482 Temp = 293.1357
	+PotEng = -4062.8948 E_bond = 0.5062 E_angle = 3.0034
	+E_dihed = 0.3607 E_impro = 0.0000 E_vdwl = 749.0209
	+E_coul = 14706.9024 E_long = -19522.6883 Press = -216.4782
	+Volume = 10722.0020
	+SHAKE stats (type/ave/delta) on step 1790000
	+ 2 1.09 5.23253e-07
	+ 4 0.945002 0
	+ 5 1 6.66024e-06
	+ 6 109.47 0.000541931
	+---------------- Step 1790000 ----- CPU = 5895.4977 (sec) ----------------
	+TotEng = -3296.9045 KinEng = 662.5618 Temp = 305.8841
	+PotEng = -3959.4664 E_bond = 0.9028 E_angle = 5.4997
	+E_dihed = 0.1928 E_impro = 0.0000 E_vdwl = 744.4075
	+E_coul = 14814.8934 E_long = -19525.3626 Press = 206.7666
	+Volume = 10889.9420
	+SHAKE stats (type/ave/delta) on step 1795000
	+ 2 1.08992 2.60726e-07
	+ 4 0.944928 0
	+ 5 0.999925 4.2492e-06
	+ 6 109.47 0.00042438
	+---------------- Step 1795000 ----- CPU = 5912.0371 (sec) ----------------
	+TotEng = -3437.2154 KinEng = 642.6175 Temp = 296.6764
	+PotEng = -4079.8329 E_bond = 0.5703 E_angle = 6.1665
	+E_dihed = 0.9434 E_impro = 0.0000 E_vdwl = 772.5973
	+E_coul = 14664.8187 E_long = -19524.9291 Press = -279.1644
	+Volume = 10988.7096
	+SHAKE stats (type/ave/delta) on step 1800000
	+ 2 1.08988 3.96892e-07
	+ 4 0.944899 0
	+ 5 0.999894 4.45078e-06
	+ 6 109.47 0.000401013
	+---------------- Step 1800000 ----- CPU = 5928.4269 (sec) ----------------
	+TotEng = -3382.5221 KinEng = 641.9538 Temp = 296.3700
	+PotEng = -4024.4759 E_bond = 0.0497 E_angle = 3.3028
	+E_dihed = 0.8016 E_impro = 0.0000 E_vdwl = 723.9051
	+E_coul = 14773.3237 E_long = -19525.8588 Press = -804.5946
	+Volume = 10884.8555
	+SHAKE stats (type/ave/delta) on step 1805000
	+ 2 1.09 1.25621e-06
	+ 4 0.945004 0
	+ 5 1 6.91303e-06
	+ 6 109.47 0.000634028
	+---------------- Step 1805000 ----- CPU = 5945.1219 (sec) ----------------
	+TotEng = -3440.0929 KinEng = 644.9710 Temp = 297.7630
	+PotEng = -4085.0640 E_bond = 0.4039 E_angle = 5.6768
	+E_dihed = 0.5237 E_impro = 0.0000 E_vdwl = 780.4756
	+E_coul = 14654.1244 E_long = -19526.2684 Press = 57.1757
	+Volume = 10655.1499
	+SHAKE stats (type/ave/delta) on step 1810000
	+ 2 1.09006 2.62736e-07
	+ 4 0.945049 0
	+ 5 1.00005 1.00204e-05
	+ 6 109.47 0.000612857
	+---------------- Step 1810000 ----- CPU = 5962.0497 (sec) ----------------
	+TotEng = -3357.2270 KinEng = 666.8267 Temp = 307.8530
	+PotEng = -4024.0537 E_bond = 0.4957 E_angle = 4.1156
	+E_dihed = 1.5549 E_impro = 0.0000 E_vdwl = 809.7098
	+E_coul = 14682.6958 E_long = -19522.6255 Press = 961.1304
	+Volume = 10976.1039
	+SHAKE stats (type/ave/delta) on step 1815000
	+ 2 1.08999 1.27949e-06
	+ 4 0.944991 0
	+ 5 0.999991 6.11899e-06
	+ 6 109.47 0.000686756
	+---------------- Step 1815000 ----- CPU = 5978.7587 (sec) ----------------
	+TotEng = -3355.8299 KinEng = 642.7231 Temp = 296.7251
	+PotEng = -3998.5529 E_bond = 0.1929 E_angle = 1.5867
	+E_dihed = 0.5866 E_impro = 0.0000 E_vdwl = 771.3191
	+E_coul = 14753.7725 E_long = -19526.0108 Press = 355.7560
	+Volume = 10943.6381
	+SHAKE stats (type/ave/delta) on step 1820000
	+ 2 1.08995 3.48646e-07
	+ 4 0.944957 0
	+ 5 0.999955 3.85546e-06
	+ 6 109.47 0.000480553
	+---------------- Step 1820000 ----- CPU = 5995.5887 (sec) ----------------
	+TotEng = -3407.2026 KinEng = 627.8052 Temp = 289.8380
	+PotEng = -4035.0079 E_bond = 0.1826 E_angle = 1.4234
	+E_dihed = 0.6118 E_impro = 0.0000 E_vdwl = 782.7375
	+E_coul = 14702.4277 E_long = -19522.3908 Press = 93.3131
	+Volume = 11102.7925
	+SHAKE stats (type/ave/delta) on step 1825000
	+ 2 1.09006 1.31446e-06
	+ 4 0.945055 0
	+ 5 1.00006 6.05804e-06
	+ 6 109.47 0.000682693
	+---------------- Step 1825000 ----- CPU = 6012.2641 (sec) ----------------
	+TotEng = -3316.8310 KinEng = 681.2770 Temp = 314.5243
	+PotEng = -3998.1080 E_bond = 0.0817 E_angle = 4.4661
	+E_dihed = 1.4199 E_impro = 0.0000 E_vdwl = 792.8429
	+E_coul = 14729.4956 E_long = -19526.4142 Press = 708.0156
	+Volume = 11023.6635
	+SHAKE stats (type/ave/delta) on step 1830000
	+ 2 1.08983 2.21011e-07
	+ 4 0.944854 0
	+ 5 0.999847 4.77762e-06
	+ 6 109.47 0.000369298
	+---------------- Step 1830000 ----- CPU = 6028.0816 (sec) ----------------
	+TotEng = -3387.3483 KinEng = 671.6176 Temp = 310.0648
	+PotEng = -4058.9659 E_bond = 0.0260 E_angle = 2.9066
	+E_dihed = 0.3265 E_impro = 0.0000 E_vdwl = 772.4851
	+E_coul = 14689.5084 E_long = -19524.2185 Press = -124.5118
	+Volume = 11017.5185
	+SHAKE stats (type/ave/delta) on step 1835000
	+ 2 1.09001 2.43208e-06
	+ 4 0.945008 0
	+ 5 1.00001 1.15208e-05
	+ 6 109.47 0.000821637
	+---------------- Step 1835000 ----- CPU = 6044.0064 (sec) ----------------
	+TotEng = -3371.1897 KinEng = 601.2251 Temp = 277.5668
	+PotEng = -3972.4148 E_bond = 0.6886 E_angle = 4.4146
	+E_dihed = 0.1849 E_impro = 0.0000 E_vdwl = 766.6867
	+E_coul = 14779.1092 E_long = -19523.4989 Press = 60.1133
	+Volume = 11203.8240
	+SHAKE stats (type/ave/delta) on step 1840000
	+ 2 1.08995 4.30937e-07
	+ 4 0.944953 0
	+ 5 0.999951 3.72893e-06
	+ 6 109.47 0.000406812
	+---------------- Step 1840000 ----- CPU = 6060.0690 (sec) ----------------
	+TotEng = -3400.9405 KinEng = 629.5799 Temp = 290.6574
	+PotEng = -4030.5205 E_bond = 0.5308 E_angle = 4.9501
	+E_dihed = 0.3342 E_impro = 0.0000 E_vdwl = 745.9669
	+E_coul = 14743.5919 E_long = -19525.8944 Press = -611.6637
	+Volume = 10905.7448
	+SHAKE stats (type/ave/delta) on step 1845000
	+ 2 1.09004 6.33884e-07
	+ 4 0.945034 0
	+ 5 1.00004 5.3521e-06
	+ 6 109.47 0.000372944
	+---------------- Step 1845000 ----- CPU = 6076.1456 (sec) ----------------
	+TotEng = -3313.9627 KinEng = 701.3792 Temp = 323.8049
	+PotEng = -4015.3419 E_bond = 0.2659 E_angle = 3.8315
	+E_dihed = 0.3288 E_impro = 0.0000 E_vdwl = 753.1843
	+E_coul = 14751.5112 E_long = -19524.4637 Press = -280.7105
	+Volume = 11102.0644
	+SHAKE stats (type/ave/delta) on step 1850000
	+ 2 1.08995 2.08639e-06
	+ 4 0.94496 0
	+ 5 0.999958 6.7634e-06
	+ 6 109.47 0.000584975
	+---------------- Step 1850000 ----- CPU = 6093.1982 (sec) ----------------
	+TotEng = -3443.1935 KinEng = 640.6652 Temp = 295.7751
	+PotEng = -4083.8587 E_bond = 0.1460 E_angle = 4.9423
	+E_dihed = 0.1252 E_impro = 0.0000 E_vdwl = 863.2717
	+E_coul = 14571.4937 E_long = -19523.8376 Press = 1818.1660
	+Volume = 10664.1515
	+SHAKE stats (type/ave/delta) on step 1855000
	+ 2 1.08996 5.21857e-06
	+ 4 0.944962 0
	+ 5 0.999962 7.40758e-06
	+ 6 109.47 0.000791414
	+---------------- Step 1855000 ----- CPU = 6109.7891 (sec) ----------------
	+TotEng = -3333.5594 KinEng = 665.5820 Temp = 307.2784
	+PotEng = -3999.1414 E_bond = 0.1589 E_angle = 5.0663
	+E_dihed = 1.0634 E_impro = 0.0000 E_vdwl = 766.5488
	+E_coul = 14751.6243 E_long = -19523.6032 Press = 543.8877
	+Volume = 10844.5210
	+SHAKE stats (type/ave/delta) on step 1860000
	+ 2 1.0901 2.34219e-07
	+ 4 0.94509 0
	+ 5 1.0001 3.52569e-06
	+ 6 109.47 0.000371641
	+---------------- Step 1860000 ----- CPU = 6126.6294 (sec) ----------------
	+TotEng = -3423.7371 KinEng = 598.5885 Temp = 276.3496
	+PotEng = -4022.3256 E_bond = 0.1256 E_angle = 4.3360
	+E_dihed = 2.0332 E_impro = 0.0000 E_vdwl = 771.4429
	+E_coul = 14724.4755 E_long = -19524.7388 Press = -133.1484
	+Volume = 10986.1580
	+SHAKE stats (type/ave/delta) on step 1865000
	+ 2 1.08999 7.17351e-07
	+ 4 0.944991 0
	+ 5 0.999992 4.01057e-06
	+ 6 109.47 0.000355689
	+---------------- Step 1865000 ----- CPU = 6143.3333 (sec) ----------------
	+TotEng = -3409.8530 KinEng = 633.1560 Temp = 292.3083
	+PotEng = -4043.0090 E_bond = 1.5722 E_angle = 6.3357
	+E_dihed = 0.3088 E_impro = 0.0000 E_vdwl = 766.7397
	+E_coul = 14708.8878 E_long = -19526.8533 Press = -189.6232
	+Volume = 10941.8669
	+SHAKE stats (type/ave/delta) on step 1870000
	+ 2 1.09011 2.1422e-06
	+ 4 0.945091 0
	+ 5 1.0001 1.07853e-05
	+ 6 109.47 0.000947323
	+---------------- Step 1870000 ----- CPU = 6159.9869 (sec) ----------------
	+TotEng = -3338.8077 KinEng = 660.1467 Temp = 304.7691
	+PotEng = -3998.9544 E_bond = 0.0101 E_angle = 5.9682
	+E_dihed = 0.3826 E_impro = 0.0000 E_vdwl = 746.0042
	+E_coul = 14773.3715 E_long = -19524.6911 Press = -339.4029
	+Volume = 11058.2497
	+SHAKE stats (type/ave/delta) on step 1875000
	+ 2 1.08991 1.73846e-06
	+ 4 0.944921 0
	+ 5 0.999917 7.25156e-06
	+ 6 109.47 0.000606838
	+---------------- Step 1875000 ----- CPU = 6176.6931 (sec) ----------------
	+TotEng = -3363.8926 KinEng = 627.3932 Temp = 289.6478
	+PotEng = -3991.2859 E_bond = 0.3187 E_angle = 4.0901
	+E_dihed = 0.8128 E_impro = 0.0000 E_vdwl = 712.7466
	+E_coul = 14812.5780 E_long = -19521.8320 Press = -920.2817
	+Volume = 10902.6465
	+SHAKE stats (type/ave/delta) on step 1880000
	+ 2 1.09013 8.91476e-07
	+ 4 0.945116 0
	+ 5 1.00012 6.1262e-06
	+ 6 109.47 0.000540984
	+---------------- Step 1880000 ----- CPU = 6192.3280 (sec) ----------------
	+TotEng = -3447.1133 KinEng = 660.8847 Temp = 305.1098
	+PotEng = -4107.9979 E_bond = 0.4920 E_angle = 3.6380
	+E_dihed = 0.0908 E_impro = 0.0000 E_vdwl = 729.9586
	+E_coul = 14684.1683 E_long = -19526.3457 Press = -1401.4422
	+Volume = 11050.7205
	+SHAKE stats (type/ave/delta) on step 1885000
	+ 2 1.08987 1.53422e-06
	+ 4 0.944887 0
	+ 5 0.999881 6.36775e-06
	+ 6 109.47 0.000791479
	+---------------- Step 1885000 ----- CPU = 6207.6521 (sec) ----------------
	+TotEng = -3425.1034 KinEng = 628.8119 Temp = 290.3028
	+PotEng = -4053.9153 E_bond = 0.4661 E_angle = 5.8976
	+E_dihed = 0.6727 E_impro = 0.0000 E_vdwl = 785.4246
	+E_coul = 14678.2167 E_long = -19524.5930 Press = 130.0236
	+Volume = 11051.9448
	+SHAKE stats (type/ave/delta) on step 1890000
	+ 2 1.08994 4.18573e-07
	+ 4 0.944951 0
	+ 5 0.999949 3.78189e-06
	+ 6 109.47 0.00033696
	+---------------- Step 1890000 ----- CPU = 6223.0229 (sec) ----------------
	+TotEng = -3354.8888 KinEng = 657.8298 Temp = 303.6994
	+PotEng = -4012.7186 E_bond = 1.1869 E_angle = 2.6639
	+E_dihed = 2.4589 E_impro = 0.0000 E_vdwl = 748.3857
	+E_coul = 14753.6588 E_long = -19521.0728 Press = -528.9380
	+Volume = 11061.1946
	+SHAKE stats (type/ave/delta) on step 1895000
	+ 2 1.08987 1.4922e-06
	+ 4 0.944891 0
	+ 5 0.999882 1.28451e-05
	+ 6 109.47 0.00146332
	+---------------- Step 1895000 ----- CPU = 6238.5328 (sec) ----------------
	+TotEng = -3359.8173 KinEng = 652.5532 Temp = 301.2634
	+PotEng = -4012.3705 E_bond = 0.0998 E_angle = 5.2705
	+E_dihed = 0.8021 E_impro = 0.0000 E_vdwl = 769.1722
	+E_coul = 14737.4122 E_long = -19525.1272 Press = 454.5993
	+Volume = 10806.0507
	+SHAKE stats (type/ave/delta) on step 1900000
	+ 2 1.09008 8.6834e-07
	+ 4 0.945074 0
	+ 5 1.00008 4.53855e-06
	+ 6 109.47 0.000489074
	+---------------- Step 1900000 ----- CPU = 6253.7941 (sec) ----------------
	+TotEng = -3357.1116 KinEng = 640.1726 Temp = 295.5477
	+PotEng = -3997.2842 E_bond = 0.7912 E_angle = 5.5136
	+E_dihed = 1.6129 E_impro = 0.0000 E_vdwl = 743.2091
	+E_coul = 14774.2213 E_long = -19522.6323 Press = -332.5044
	+Volume = 10875.7379
	+SHAKE stats (type/ave/delta) on step 1905000
	+ 2 1.08994 7.93389e-06
	+ 4 0.944947 0
	+ 5 0.999946 1.37639e-05
	+ 6 109.47 0.00166694
	+---------------- Step 1905000 ----- CPU = 6270.3319 (sec) ----------------
	+TotEng = -3420.8370 KinEng = 654.7179 Temp = 302.2628
	+PotEng = -4075.5549 E_bond = 0.3458 E_angle = 2.5370
	+E_dihed = 0.9840 E_impro = 0.0000 E_vdwl = 835.4692
	+E_coul = 14610.1239 E_long = -19525.0149 Press = 934.2921
	+Volume = 11015.3529
	+SHAKE stats (type/ave/delta) on step 1910000
	+ 2 1.09007 1.43417e-06
	+ 4 0.945058 0
	+ 5 1.00006 5.81662e-06
	+ 6 109.47 0.000523489
	+---------------- Step 1910000 ----- CPU = 6286.8705 (sec) ----------------
	+TotEng = -3303.4410 KinEng = 688.2718 Temp = 317.7536
	+PotEng = -3991.7128 E_bond = 0.3203 E_angle = 2.6524
	+E_dihed = 0.2784 E_impro = 0.0000 E_vdwl = 747.2153
	+E_coul = 14775.7695 E_long = -19517.9488 Press = -3.2872
	+Volume = 11123.0896
	+SHAKE stats (type/ave/delta) on step 1915000
	+ 2 1.08996 5.58722e-07
	+ 4 0.944966 0
	+ 5 0.999965 5.29433e-06
	+ 6 109.47 0.000452085
	+---------------- Step 1915000 ----- CPU = 6303.5494 (sec) ----------------
	+TotEng = -3330.1234 KinEng = 684.0116 Temp = 315.7868
	+PotEng = -4014.1351 E_bond = 0.4409 E_angle = 5.3956
	+E_dihed = 1.8132 E_impro = 0.0000 E_vdwl = 745.3092
	+E_coul = 14756.4542 E_long = -19523.5481 Press = -243.3715
	+Volume = 10881.7413
	+SHAKE stats (type/ave/delta) on step 1920000
	+ 2 1.09005 7.57366e-07
	+ 4 0.945043 0
	+ 5 1.00005 9.5711e-06
	+ 6 109.47 0.000767171
	+---------------- Step 1920000 ----- CPU = 6320.0783 (sec) ----------------
	+TotEng = -3360.5955 KinEng = 662.8457 Temp = 306.0151
	+PotEng = -4023.4412 E_bond = 0.6235 E_angle = 5.3224
	+E_dihed = 1.6692 E_impro = 0.0000 E_vdwl = 737.5256
	+E_coul = 14756.6211 E_long = -19525.2029 Press = -624.8939
	+Volume = 10949.2929
	+SHAKE stats (type/ave/delta) on step 1925000
	+ 2 1.09002 1.52038e-06
	+ 4 0.945016 0
	+ 5 1.00002 9.05359e-06
	+ 6 109.47 0.000651483
	+---------------- Step 1925000 ----- CPU = 6336.5580 (sec) ----------------
	+TotEng = -3419.0009 KinEng = 644.3932 Temp = 297.4962
	+PotEng = -4063.3941 E_bond = 0.2406 E_angle = 2.8999
	+E_dihed = 0.3316 E_impro = 0.0000 E_vdwl = 820.3140
	+E_coul = 14637.5009 E_long = -19524.6810 Press = 930.9891
	+Volume = 10745.6445
	+SHAKE stats (type/ave/delta) on step 1930000
	+ 2 1.08984 1.23337e-06
	+ 4 0.94486 0
	+ 5 0.999854 6.77562e-06
	+ 6 109.47 0.000814399
	+---------------- Step 1930000 ----- CPU = 6353.0350 (sec) ----------------
	+TotEng = -3306.0531 KinEng = 662.9614 Temp = 306.0686
	+PotEng = -3969.0146 E_bond = 0.0882 E_angle = 2.6277
	+E_dihed = 1.3968 E_impro = 0.0000 E_vdwl = 738.2669
	+E_coul = 14805.6638 E_long = -19517.0579 Press = -556.2180
	+Volume = 11168.1048
	+SHAKE stats (type/ave/delta) on step 1935000
	+ 2 1.08995 1.25021e-06
	+ 4 0.944961 0
	+ 5 0.999959 4.77259e-06
	+ 6 109.47 0.000463309
	+---------------- Step 1935000 ----- CPU = 6369.5929 (sec) ----------------
	+TotEng = -3359.3333 KinEng = 677.6577 Temp = 312.8534
	+PotEng = -4036.9910 E_bond = 0.5499 E_angle = 3.8035
	+E_dihed = 0.1598 E_impro = 0.0000 E_vdwl = 743.7638
	+E_coul = 14739.8073 E_long = -19525.0753 Press = -526.5196
	+Volume = 10912.9067
	+SHAKE stats (type/ave/delta) on step 1940000
	+ 2 1.08985 4.22351e-06
	+ 4 0.944872 0
	+ 5 0.999865 7.52015e-06
	+ 6 109.47 0.000945212
	+---------------- Step 1940000 ----- CPU = 6386.1423 (sec) ----------------
	+TotEng = -3341.3498 KinEng = 670.8356 Temp = 309.7038
	+PotEng = -4012.1854 E_bond = 0.8531 E_angle = 3.3040
	+E_dihed = 1.7317 E_impro = 0.0000 E_vdwl = 717.0413
	+E_coul = 14787.9274 E_long = -19523.0429 Press = -734.5720
	+Volume = 10912.6794
	+SHAKE stats (type/ave/delta) on step 1945000
	+ 2 1.0899 6.53382e-06
	+ 4 0.944912 0
	+ 5 0.999909 7.04324e-06
	+ 6 109.47 0.000917013
	+---------------- Step 1945000 ----- CPU = 6402.7808 (sec) ----------------
	+TotEng = -3367.6221 KinEng = 650.3142 Temp = 300.2297
	+PotEng = -4017.9363 E_bond = 0.3612 E_angle = 3.8993
	+E_dihed = 0.5231 E_impro = 0.0000 E_vdwl = 715.9598
	+E_coul = 14785.3566 E_long = -19524.0363 Press = -937.4125
	+Volume = 11005.3980
	+SHAKE stats (type/ave/delta) on step 1950000
	+ 2 1.09007 2.43421e-06
	+ 4 0.945061 0
	+ 5 1.00007 7.30946e-06
	+ 6 109.47 0.000511481
	+---------------- Step 1950000 ----- CPU = 6419.7666 (sec) ----------------
	+TotEng = -3438.1682 KinEng = 656.1253 Temp = 302.9125
	+PotEng = -4094.2935 E_bond = 2.0120 E_angle = 5.2856
	+E_dihed = 0.6657 E_impro = 0.0000 E_vdwl = 824.6918
	+E_coul = 14596.6795 E_long = -19523.6281 Press = 747.0662
	+Volume = 10830.1226
	+SHAKE stats (type/ave/delta) on step 1955000
	+ 2 1.08993 2.49985e-06
	+ 4 0.94494 0
	+ 5 0.999937 8.1225e-06
	+ 6 109.47 0.000683562
	+---------------- Step 1955000 ----- CPU = 6436.7159 (sec) ----------------
	+TotEng = -3384.9518 KinEng = 644.5851 Temp = 297.5848
	+PotEng = -4029.5369 E_bond = 0.8168 E_angle = 3.7353
	+E_dihed = 0.3439 E_impro = 0.0000 E_vdwl = 782.7538
	+E_coul = 14706.7438 E_long = -19523.9306 Press = 235.5355
	+Volume = 10883.6712
	+SHAKE stats (type/ave/delta) on step 1960000
	+ 2 1.08996 1.34713e-06
	+ 4 0.944967 0
	+ 5 0.999966 4.42869e-06
	+ 6 109.47 0.000479549
	+---------------- Step 1960000 ----- CPU = 6453.7444 (sec) ----------------
	+TotEng = -3374.2374 KinEng = 651.1400 Temp = 300.6110
	+PotEng = -4025.3774 E_bond = 0.0602 E_angle = 5.0944
	+E_dihed = 2.3793 E_impro = 0.0000 E_vdwl = 706.1593
	+E_coul = 14785.5441 E_long = -19524.6147 Press = -1182.9346
	+Volume = 10927.3211
	+SHAKE stats (type/ave/delta) on step 1965000
	+ 2 1.09009 3.25996e-06
	+ 4 0.945074 0
	+ 5 1.00008 8.41086e-06
	+ 6 109.47 0.000686085
	+---------------- Step 1965000 ----- CPU = 6470.7318 (sec) ----------------
	+TotEng = -3301.3922 KinEng = 676.0821 Temp = 312.1260
	+PotEng = -3977.4744 E_bond = 0.9801 E_angle = 6.4661
	+E_dihed = 0.1679 E_impro = 0.0000 E_vdwl = 730.3464
	+E_coul = 14806.3991 E_long = -19521.8340 Press = -738.4890
	+Volume = 11317.5022
	+SHAKE stats (type/ave/delta) on step 1970000
	+ 2 1.08999 3.91427e-06
	+ 4 0.944994 0
	+ 5 0.999993 6.13804e-06
	+ 6 109.47 0.000641018
	+---------------- Step 1970000 ----- CPU = 6487.6561 (sec) ----------------
	+TotEng = -3307.7763 KinEng = 702.4036 Temp = 324.2778
	+PotEng = -4010.1799 E_bond = 1.5646 E_angle = 6.5732
	+E_dihed = 1.2136 E_impro = 0.0000 E_vdwl = 800.1557
	+E_coul = 14704.2663 E_long = -19523.9532 Press = 591.6879
	+Volume = 10922.9932
	+SHAKE stats (type/ave/delta) on step 1975000
	+ 2 1.09011 2.61579e-06
	+ 4 0.945093 0
	+ 5 1.0001 7.62852e-06
	+ 6 109.47 0.000492142
	+---------------- Step 1975000 ----- CPU = 6505.0018 (sec) ----------------
	+TotEng = -3341.3799 KinEng = 673.9752 Temp = 311.1533
	+PotEng = -4015.3550 E_bond = 0.6998 E_angle = 5.6486
	+E_dihed = 1.4543 E_impro = 0.0000 E_vdwl = 786.0753
	+E_coul = 14715.0680 E_long = -19524.3011 Press = 358.4717
	+Volume = 10994.3612
	+SHAKE stats (type/ave/delta) on step 1980000
	+ 2 1.08996 6.03451e-06
	+ 4 0.94496 0
	+ 5 0.99996 1.18926e-05
	+ 6 109.47 0.00117878
	+---------------- Step 1980000 ----- CPU = 6521.7988 (sec) ----------------
	+TotEng = -3304.6910 KinEng = 685.4458 Temp = 316.4489
	+PotEng = -3990.1368 E_bond = 0.9090 E_angle = 3.6051
	+E_dihed = 1.2514 E_impro = 0.0000 E_vdwl = 722.5980
	+E_coul = 14808.0334 E_long = -19526.5336 Press = -571.1229
	+Volume = 10889.3233
	+SHAKE stats (type/ave/delta) on step 1985000
	+ 2 1.09006 1.57593e-07
	+ 4 0.945052 0
	+ 5 1.00006 3.34281e-06
	+ 6 109.47 0.000384297
	+---------------- Step 1985000 ----- CPU = 6538.8587 (sec) ----------------
	+TotEng = -3367.0002 KinEng = 622.0045 Temp = 287.1600
	+PotEng = -3989.0046 E_bond = 0.6067 E_angle = 3.9976
	+E_dihed = 1.4161 E_impro = 0.0000 E_vdwl = 814.2646
	+E_coul = 14715.9879 E_long = -19525.2775 Press = 1217.2759
	+Volume = 10877.8076
	+SHAKE stats (type/ave/delta) on step 1990000
	+ 2 1.08998 1.35055e-06
	+ 4 0.944985 0
	+ 5 0.999985 3.87766e-06
	+ 6 109.47 0.000391376
	+---------------- Step 1990000 ----- CPU = 6555.8085 (sec) ----------------
	+TotEng = -3422.5311 KinEng = 653.6193 Temp = 301.7556
	+PotEng = -4076.1504 E_bond = 0.7696 E_angle = 3.8141
	+E_dihed = 0.1837 E_impro = 0.0000 E_vdwl = 723.9754
	+E_coul = 14720.6697 E_long = -19525.5629 Press = -1272.8100
	+Volume = 11134.3005
	+SHAKE stats (type/ave/delta) on step 1995000
	+ 2 1.09012 9.98063e-07
	+ 4 0.945107 0
	+ 5 1.00011 5.93786e-06
	+ 6 109.47 0.00059238
	+---------------- Step 1995000 ----- CPU = 6572.7376 (sec) ----------------
	+TotEng = -3405.3607 KinEng = 648.5664 Temp = 299.4228
	+PotEng = -4053.9271 E_bond = 0.7261 E_angle = 1.9569
	+E_dihed = 0.1006 E_impro = 0.0000 E_vdwl = 776.7034
	+E_coul = 14689.2633 E_long = -19522.6775 Press = 147.1069
	+Volume = 10976.2384
	+SHAKE stats (type/ave/delta) on step 2000000
	+ 2 1.08997 2.18516e-06
	+ 4 0.944973 0
	+ 5 0.999972 9.12187e-06
	+ 6 109.47 0.000693448
	+---------------- Step 2000000 ----- CPU = 6589.3537 (sec) ----------------
	+TotEng = -3442.4371 KinEng = 643.3469 Temp = 297.0132
	+PotEng = -4085.7841 E_bond = 0.0270 E_angle = 4.0482
	+E_dihed = 0.9225 E_impro = 0.0000 E_vdwl = 855.3719
	+E_coul = 14576.3353 E_long = -19522.4889 Press = 1009.9195
	+Volume = 10955.5923
	+SHAKE stats (type/ave/delta) on step 2005000
	+ 2 1.08984 5.23984e-06
	+ 4 0.944862 0
	+ 5 0.999853 1.50941e-05
	+ 6 109.47 0.000841076
	+---------------- Step 2005000 ----- CPU = 6604.9949 (sec) ----------------
	+TotEng = -3429.6638 KinEng = 649.2619 Temp = 299.7439
	+PotEng = -4078.9257 E_bond = 0.0248 E_angle = 4.2657
	+E_dihed = 0.4605 E_impro = 0.0000 E_vdwl = 775.7664
	+E_coul = 14663.6923 E_long = -19523.1355 Press = -305.1246
	+Volume = 11024.1513
	+SHAKE stats (type/ave/delta) on step 2010000
	+ 2 1.09008 3.08547e-06
	+ 4 0.945072 0
	+ 5 1.00008 1.68655e-05
	+ 6 109.47 0.00111996
	+---------------- Step 2010000 ----- CPU = 6620.5606 (sec) ----------------
	+TotEng = -3339.9449 KinEng = 691.4615 Temp = 319.2261
	+PotEng = -4031.4063 E_bond = 0.3900 E_angle = 2.5102
	+E_dihed = 0.9046 E_impro = 0.0000 E_vdwl = 774.8971
	+E_coul = 14713.6618 E_long = -19523.7701 Press = 420.2035
	+Volume = 11013.7801
	+SHAKE stats (type/ave/delta) on step 2015000
	+ 2 1.08995 1.51701e-07
	+ 4 0.944953 0
	+ 5 0.999951 5.89291e-06
	+ 6 109.47 0.000412051
	+---------------- Step 2015000 ----- CPU = 6636.6117 (sec) ----------------
	+TotEng = -3314.6716 KinEng = 673.3123 Temp = 310.8473
	+PotEng = -3987.9840 E_bond = 0.2219 E_angle = 3.1530
	+E_dihed = 0.2817 E_impro = 0.0000 E_vdwl = 725.4612
	+E_coul = 14805.7539 E_long = -19522.8557 Press = -727.2568
	+Volume = 11069.6463
	+SHAKE stats (type/ave/delta) on step 2020000
	+ 2 1.09013 3.31036e-06
	+ 4 0.945115 0
	+ 5 1.00012 1.09696e-05
	+ 6 109.47 0.000822977
	+---------------- Step 2020000 ----- CPU = 6652.4009 (sec) ----------------
	+TotEng = -3377.9100 KinEng = 682.8677 Temp = 315.2587
	+PotEng = -4060.7777 E_bond = 1.1792 E_angle = 3.7412
	+E_dihed = 0.2260 E_impro = 0.0000 E_vdwl = 775.9488
	+E_coul = 14680.9186 E_long = -19522.7915 Press = 63.0014
	+Volume = 10938.8232
	+SHAKE stats (type/ave/delta) on step 2025000
	+ 2 1.08998 2.57314e-06
	+ 4 0.944981 0
	+ 5 0.999981 1.17871e-05
	+ 6 109.47 0.000608755
	+---------------- Step 2025000 ----- CPU = 6667.6545 (sec) ----------------
	+TotEng = -3343.8148 KinEng = 635.9169 Temp = 293.5829
	+PotEng = -3979.7317 E_bond = 0.6228 E_angle = 3.0881
	+E_dihed = 0.1010 E_impro = 0.0000 E_vdwl = 766.0247
	+E_coul = 14775.7555 E_long = -19525.3238 Press = 294.9518
	+Volume = 10954.1754
	+SHAKE stats (type/ave/delta) on step 2030000
	+ 2 1.09011 2.28205e-06
	+ 4 0.945092 0
	+ 5 1.0001 8.9943e-06
	+ 6 109.47 0.000671116
	+---------------- Step 2030000 ----- CPU = 6684.6046 (sec) ----------------
	+TotEng = -3354.5469 KinEng = 643.6639 Temp = 297.1595
	+PotEng = -3998.2108 E_bond = 0.2576 E_angle = 6.0636
	+E_dihed = 0.2635 E_impro = 0.0000 E_vdwl = 837.4302
	+E_coul = 14682.7528 E_long = -19524.9784 Press = 1425.6956
	+Volume = 11108.2308
	+SHAKE stats (type/ave/delta) on step 2035000
	+ 2 1.08998 7.37336e-07
	+ 4 0.944982 0
	+ 5 0.999982 5.28276e-06
	+ 6 109.47 0.000452095
	+---------------- Step 2035000 ----- CPU = 6701.0550 (sec) ----------------
	+TotEng = -3393.9189 KinEng = 638.2241 Temp = 294.6481
	+PotEng = -4032.1429 E_bond = 0.3418 E_angle = 3.2369
	+E_dihed = 0.5525 E_impro = 0.0000 E_vdwl = 794.8564
	+E_coul = 14693.7200 E_long = -19524.8506 Press = 314.5638
	+Volume = 10905.0158
	+SHAKE stats (type/ave/delta) on step 2040000
	+ 2 1.08985 1.34237e-06
	+ 4 0.944872 0
	+ 5 0.999865 3.95839e-06
	+ 6 109.47 0.000352882
	+---------------- Step 2040000 ----- CPU = 6717.7906 (sec) ----------------
	+TotEng = -3357.1702 KinEng = 679.3336 Temp = 313.6271
	+PotEng = -4036.5038 E_bond = 0.3594 E_angle = 2.4296
	+E_dihed = 0.6011 E_impro = 0.0000 E_vdwl = 784.2141
	+E_coul = 14698.8999 E_long = -19523.0079 Press = 435.5158
	+Volume = 10769.7933
	+SHAKE stats (type/ave/delta) on step 2045000
	+ 2 1.09004 3.67968e-07
	+ 4 0.945032 0
	+ 5 1.00003 4.01452e-06
	+ 6 109.47 0.000489375
	+---------------- Step 2045000 ----- CPU = 6734.5481 (sec) ----------------
	+TotEng = -3399.3062 KinEng = 653.7592 Temp = 301.8202
	+PotEng = -4053.0654 E_bond = 0.4776 E_angle = 4.4003
	+E_dihed = 0.1504 E_impro = 0.0000 E_vdwl = 774.9312
	+E_coul = 14687.5990 E_long = -19520.6239 Press = 281.3567
	+Volume = 10813.4602
	+SHAKE stats (type/ave/delta) on step 2050000
	+ 2 1.08998 2.21979e-07
	+ 4 0.944982 0
	+ 5 0.999981 4.79408e-06
	+ 6 109.47 0.000377194
	+---------------- Step 2050000 ----- CPU = 6751.4407 (sec) ----------------
	+TotEng = -3362.2231 KinEng = 661.1552 Temp = 305.2347
	+PotEng = -4023.3783 E_bond = 1.0194 E_angle = 4.2569
	+E_dihed = 0.1626 E_impro = 0.0000 E_vdwl = 795.3241
	+E_coul = 14701.5382 E_long = -19525.6795 Press = 223.0817
	+Volume = 11000.1572
	+SHAKE stats (type/ave/delta) on step 2055000
	+ 2 1.09026 1.51043e-07
	+ 4 0.945224 0
	+ 5 1.00024 3.57077e-06
	+ 6 109.47 0.000413641
	+---------------- Step 2055000 ----- CPU = 6768.7818 (sec) ----------------
	+TotEng = -3377.8893 KinEng = 635.6693 Temp = 293.4686
	+PotEng = -4013.5586 E_bond = 0.3833 E_angle = 4.4796
	+E_dihed = 0.1768 E_impro = 0.0000 E_vdwl = 778.8194
	+E_coul = 14725.2448 E_long = -19522.6624 Press = 341.6530
	+Volume = 10819.0860
	+SHAKE stats (type/ave/delta) on step 2060000
	+ 2 1.09004 1.31373e-06
	+ 4 0.945039 0
	+ 5 1.00004 1.14481e-05
	+ 6 109.47 0.000855585
	+---------------- Step 2060000 ----- CPU = 6785.3945 (sec) ----------------
	+TotEng = -3393.7274 KinEng = 663.7144 Temp = 306.4162
	+PotEng = -4057.4418 E_bond = 0.2189 E_angle = 4.0729
	+E_dihed = 0.2667 E_impro = 0.0000 E_vdwl = 780.5049
	+E_coul = 14681.7671 E_long = -19524.2723 Press = -51.8822
	+Volume = 11050.9571
	+SHAKE stats (type/ave/delta) on step 2065000
	+ 2 1.09011 2.15104e-06
	+ 4 0.945095 0
	+ 5 1.0001 6.59554e-06
	+ 6 109.47 0.000656423
	+---------------- Step 2065000 ----- CPU = 6802.5382 (sec) ----------------
	+TotEng = -3384.4423 KinEng = 646.3596 Temp = 298.4040
	+PotEng = -4030.8019 E_bond = 0.2318 E_angle = 3.1208
	+E_dihed = 0.3070 E_impro = 0.0000 E_vdwl = 735.2123
	+E_coul = 14754.4236 E_long = -19524.0974 Press = -948.9927
	+Volume = 11197.9178
	+SHAKE stats (type/ave/delta) on step 2070000
	+ 2 1.09004 2.3527e-07
	+ 4 0.945033 0
	+ 5 1.00004 3.7047e-06
	+ 6 109.47 0.000388299
	+---------------- Step 2070000 ----- CPU = 6819.8668 (sec) ----------------
	+TotEng = -3401.6596 KinEng = 646.5366 Temp = 298.4857
	+PotEng = -4048.1963 E_bond = 0.3731 E_angle = 2.9931
	+E_dihed = 0.6599 E_impro = 0.0000 E_vdwl = 757.6219
	+E_coul = 14716.6143 E_long = -19526.4585 Press = -192.9335
	+Volume = 10821.3744
	+SHAKE stats (type/ave/delta) on step 2075000
	+ 2 1.08997 6.19922e-07
	+ 4 0.944969 0
	+ 5 0.999968 8.39936e-06
	+ 6 109.47 0.000715159
	+---------------- Step 2075000 ----- CPU = 6837.0758 (sec) ----------------
	+TotEng = -3370.3689 KinEng = 687.7420 Temp = 317.5090
	+PotEng = -4058.1110 E_bond = 0.0137 E_angle = 2.6219
	+E_dihed = 0.3896 E_impro = 0.0000 E_vdwl = 773.2456
	+E_coul = 14690.6026 E_long = -19524.9843 Press = 309.7225
	+Volume = 10769.8314
	+SHAKE stats (type/ave/delta) on step 2080000
	+ 2 1.09004 3.23146e-07
	+ 4 0.945038 0
	+ 5 1.00004 3.8075e-06
	+ 6 109.47 0.000485167
	+---------------- Step 2080000 ----- CPU = 6854.1951 (sec) ----------------
	+TotEng = -3362.4001 KinEng = 668.3595 Temp = 308.5607
	+PotEng = -4030.7596 E_bond = 0.1116 E_angle = 3.0042
	+E_dihed = 0.8102 E_impro = 0.0000 E_vdwl = 757.0535
	+E_coul = 14733.7615 E_long = -19525.5006 Press = 191.5044
	+Volume = 10825.3868
	+SHAKE stats (type/ave/delta) on step 2085000
	+ 2 1.08992 4.24208e-07
	+ 4 0.944927 0
	+ 5 0.999924 4.71225e-06
	+ 6 109.47 0.000466785
	+---------------- Step 2085000 ----- CPU = 6871.3189 (sec) ----------------
	+TotEng = -3409.2998 KinEng = 636.5621 Temp = 293.8808
	+PotEng = -4045.8619 E_bond = 0.3682 E_angle = 4.1398
	+E_dihed = 0.2836 E_impro = 0.0000 E_vdwl = 735.0238
	+E_coul = 14739.6948 E_long = -19525.3721 Press = -963.5653
	+Volume = 11065.9994
	+SHAKE stats (type/ave/delta) on step 2090000
	+ 2 1.09009 7.49407e-07
	+ 4 0.945074 0
	+ 5 1.00008 1.04885e-05
	+ 6 109.47 0.000854025
	+---------------- Step 2090000 ----- CPU = 6888.6413 (sec) ----------------
	+TotEng = -3380.8269 KinEng = 640.3592 Temp = 295.6338
	+PotEng = -4021.1861 E_bond = 0.7480 E_angle = 4.8274
	+E_dihed = 1.2268 E_impro = 0.0000 E_vdwl = 752.4296
	+E_coul = 14743.9350 E_long = -19524.3528 Press = -418.7420
	+Volume = 11081.4707
	+SHAKE stats (type/ave/delta) on step 2095000
	+ 2 1.08994 3.80041e-07
	+ 4 0.944944 0
	+ 5 0.999942 4.62742e-06
	+ 6 109.47 0.000420248
	+---------------- Step 2095000 ----- CPU = 6905.8993 (sec) ----------------
	+TotEng = -3360.7690 KinEng = 641.4240 Temp = 296.1254
	+PotEng = -4002.1930 E_bond = 0.3502 E_angle = 4.8183
	+E_dihed = 2.6310 E_impro = 0.0000 E_vdwl = 775.8055
	+E_coul = 14739.1079 E_long = -19524.9059 Press = 7.2384
	+Volume = 11133.0606
	+SHAKE stats (type/ave/delta) on step 2100000
	+ 2 1.09002 4.43953e-07
	+ 4 0.945013 0
	+ 5 1.00001 5.15355e-06
	+ 6 109.47 0.000513606
	+---------------- Step 2100000 ----- CPU = 6923.1992 (sec) ----------------
	+TotEng = -3399.5967 KinEng = 623.0464 Temp = 287.6410
	+PotEng = -4022.6431 E_bond = 0.2302 E_angle = 6.9758
	+E_dihed = 0.4473 E_impro = 0.0000 E_vdwl = 783.7352
	+E_coul = 14711.9181 E_long = -19525.9496 Press = -238.2940
	+Volume = 11098.8240
	+SHAKE stats (type/ave/delta) on step 2105000
	+ 2 1.08986 3.10118e-07
	+ 4 0.944879 0
	+ 5 0.999873 4.46806e-06
	+ 6 109.47 0.000378889
	+---------------- Step 2105000 ----- CPU = 6940.3651 (sec) ----------------
	+TotEng = -3395.9837 KinEng = 645.8999 Temp = 298.1918
	+PotEng = -4041.8837 E_bond = 1.0353 E_angle = 2.0640
	+E_dihed = 0.8545 E_impro = 0.0000 E_vdwl = 727.3026
	+E_coul = 14752.1231 E_long = -19525.2632 Press = -1110.1519
	+Volume = 10948.2781
	+SHAKE stats (type/ave/delta) on step 2110000
	+ 2 1.08997 7.28656e-07
	+ 4 0.94497 0
	+ 5 0.999969 3.70945e-06
	+ 6 109.47 0.00038149
	+---------------- Step 2110000 ----- CPU = 6957.5872 (sec) ----------------
	+TotEng = -3353.9419 KinEng = 640.0573 Temp = 295.4944
	+PotEng = -3993.9992 E_bond = 0.4019 E_angle = 6.8726
	+E_dihed = 0.3116 E_impro = 0.0000 E_vdwl = 776.0306
	+E_coul = 14748.6092 E_long = -19526.2251 Press = 344.0700
	+Volume = 10869.8014
	+SHAKE stats (type/ave/delta) on step 2115000
	+ 2 1.09002 3.63994e-06
	+ 4 0.945019 0
	+ 5 1.00002 5.59969e-06
	+ 6 109.47 0.000540688
	+---------------- Step 2115000 ----- CPU = 6974.8315 (sec) ----------------
	+TotEng = -3320.7190 KinEng = 702.9861 Temp = 324.5467
	+PotEng = -4023.7051 E_bond = 1.0531 E_angle = 3.8440
	+E_dihed = 0.7679 E_impro = 0.0000 E_vdwl = 757.7845
	+E_coul = 14736.4647 E_long = -19523.6194 Press = -413.7079
	+Volume = 11151.8436
	+SHAKE stats (type/ave/delta) on step 2120000
	+ 2 1.09003 6.01434e-08
	+ 4 0.945022 0
	+ 5 1.00002 4.21365e-06
	+ 6 109.47 0.000355023
	+---------------- Step 2120000 ----- CPU = 6992.3420 (sec) ----------------
	+TotEng = -3358.6939 KinEng = 628.1869 Temp = 290.0142
	+PotEng = -3986.8808 E_bond = 0.0809 E_angle = 3.8909
	+E_dihed = 0.4737 E_impro = 0.0000 E_vdwl = 756.3214
	+E_coul = 14776.4791 E_long = -19524.1267 Press = -77.0750
	+Volume = 10988.4758
	+SHAKE stats (type/ave/delta) on step 2125000
	+ 2 1.09004 1.39688e-06
	+ 4 0.945033 0
	+ 5 1.00004 8.36892e-06
	+ 6 109.47 0.000637547
	+---------------- Step 2125000 ----- CPU = 7009.1791 (sec) ----------------
	+TotEng = -3357.8357 KinEng = 672.5182 Temp = 310.4806
	+PotEng = -4030.3539 E_bond = 0.3069 E_angle = 4.3198
	+E_dihed = 0.4194 E_impro = 0.0000 E_vdwl = 799.1236
	+E_coul = 14685.4235 E_long = -19519.9470 Press = 474.1666
	+Volume = 11098.2660
	+SHAKE stats (type/ave/delta) on step 2130000
	+ 2 1.08989 7.50751e-07
	+ 4 0.944907 0
	+ 5 0.999902 4.48291e-06
	+ 6 109.47 0.00043819
	+---------------- Step 2130000 ----- CPU = 7024.7512 (sec) ----------------
	+TotEng = -3451.2447 KinEng = 621.3881 Temp = 286.8754
	+PotEng = -4072.6328 E_bond = 0.3143 E_angle = 5.0840
	+E_dihed = 0.1145 E_impro = 0.0000 E_vdwl = 752.6863
	+E_coul = 14691.2643 E_long = -19522.0962 Press = -676.1134
	+Volume = 10890.6550
	+SHAKE stats (type/ave/delta) on step 2135000
	+ 2 1.09011 2.11322e-06
	+ 4 0.945094 0
	+ 5 1.0001 7.09857e-06
	+ 6 109.47 0.000725092
	+---------------- Step 2135000 ----- CPU = 7040.3989 (sec) ----------------
	+TotEng = -3348.0534 KinEng = 654.3065 Temp = 302.0728
	+PotEng = -4002.3599 E_bond = 0.1847 E_angle = 3.1717
	+E_dihed = 0.1816 E_impro = 0.0000 E_vdwl = 768.4698
	+E_coul = 14749.8712 E_long = -19524.2390 Press = -2.7210
	+Volume = 11152.4215
	+SHAKE stats (type/ave/delta) on step 2140000
	+ 2 1.09005 9.04001e-07
	+ 4 0.945042 0
	+ 5 1.00005 1.01002e-05
	+ 6 109.47 0.000528545
	+---------------- Step 2140000 ----- CPU = 7056.1468 (sec) ----------------
	+TotEng = -3379.6237 KinEng = 615.0269 Temp = 283.9387
	+PotEng = -3994.6507 E_bond = 0.1706 E_angle = 6.0624
	+E_dihed = 1.6325 E_impro = 0.0000 E_vdwl = 790.8089
	+E_coul = 14729.1613 E_long = -19522.4863 Press = 641.2852
	+Volume = 10966.6597
	+SHAKE stats (type/ave/delta) on step 2145000
	+ 2 1.09 2.7391e-06
	+ 4 0.945 0
	+ 5 1 2.09252e-05
	+ 6 109.47 0.00153386
	+---------------- Step 2145000 ----- CPU = 7072.3393 (sec) ----------------
	+TotEng = -3331.2090 KinEng = 676.4462 Temp = 312.2941
	+PotEng = -4007.6553 E_bond = 0.2920 E_angle = 9.0816
	+E_dihed = 0.9216 E_impro = 0.0000 E_vdwl = 694.6891
	+E_coul = 14808.7487 E_long = -19521.3884 Press = -1302.1390
	+Volume = 11054.6601
	+SHAKE stats (type/ave/delta) on step 2150000
	+ 2 1.09005 4.022e-06
	+ 4 0.945046 0
	+ 5 1.00005 1.29247e-05
	+ 6 109.47 0.000716936
	+---------------- Step 2150000 ----- CPU = 7088.1668 (sec) ----------------
	+TotEng = -3340.9549 KinEng = 668.3069 Temp = 308.5364
	+PotEng = -4009.2619 E_bond = 0.2767 E_angle = 4.4910
	+E_dihed = 0.1107 E_impro = 0.0000 E_vdwl = 734.4168
	+E_coul = 14775.9905 E_long = -19524.5475 Press = -971.9506
	+Volume = 11335.0670
	+SHAKE stats (type/ave/delta) on step 2155000
	+ 2 1.08996 1.0202e-06
	+ 4 0.944965 0
	+ 5 0.999963 5.72661e-06
	+ 6 109.47 0.000677354
	+---------------- Step 2155000 ----- CPU = 7105.1827 (sec) ----------------
	+TotEng = -3324.2290 KinEng = 666.6399 Temp = 307.7668
	+PotEng = -3990.8689 E_bond = 0.1825 E_angle = 5.1502
	+E_dihed = 1.8244 E_impro = 0.0000 E_vdwl = 766.3945
	+E_coul = 14760.0167 E_long = -19524.4372 Press = 115.9336
	+Volume = 11113.4450
	+SHAKE stats (type/ave/delta) on step 2160000
	+ 2 1.09001 1.08481e-06
	+ 4 0.945007 0
	+ 5 1.00001 7.71542e-06
	+ 6 109.47 0.000775882
	+---------------- Step 2160000 ----- CPU = 7122.2283 (sec) ----------------
	+TotEng = -3332.6393 KinEng = 698.9042 Temp = 322.6622
	+PotEng = -4031.5436 E_bond = 0.8156 E_angle = 3.9574
	+E_dihed = 0.3880 E_impro = 0.0000 E_vdwl = 813.4880
	+E_coul = 14675.6290 E_long = -19525.8216 Press = 1563.3165
	+Volume = 10799.4450
	+SHAKE stats (type/ave/delta) on step 2165000
	+ 2 1.08994 1.75257e-06
	+ 4 0.944945 0
	+ 5 0.999942 6.71263e-06
	+ 6 109.47 0.000806961
	+---------------- Step 2165000 ----- CPU = 7139.3832 (sec) ----------------
	+TotEng = -3367.0269 KinEng = 630.2441 Temp = 290.9640
	+PotEng = -3997.2710 E_bond = 1.4872 E_angle = 3.3062
	+E_dihed = 0.5196 E_impro = 0.0000 E_vdwl = 774.9145
	+E_coul = 14745.3559 E_long = -19522.8545 Press = 751.6042
	+Volume = 10730.7561
	+SHAKE stats (type/ave/delta) on step 2170000
	+ 2 1.08993 1.38216e-06
	+ 4 0.944943 0
	+ 5 0.999941 6.91707e-06
	+ 6 109.47 0.00060104
	+---------------- Step 2170000 ----- CPU = 7156.1793 (sec) ----------------
	+TotEng = -3440.3684 KinEng = 629.5128 Temp = 290.6264
	+PotEng = -4069.8811 E_bond = 0.3147 E_angle = 3.6641
	+E_dihed = 0.5149 E_impro = 0.0000 E_vdwl = 746.8500
	+E_coul = 14705.3203 E_long = -19526.5451 Press = -811.2938
	+Volume = 10976.9491
	+SHAKE stats (type/ave/delta) on step 2175000
	+ 2 1.09 6.67501e-07
	+ 4 0.945004 0
	+ 5 1 4.29501e-06
	+ 6 109.47 0.000409526
	+---------------- Step 2175000 ----- CPU = 7172.6258 (sec) ----------------
	+TotEng = -3469.8236 KinEng = 630.1748 Temp = 290.9320
	+PotEng = -4099.9985 E_bond = 0.1305 E_angle = 6.4855
	+E_dihed = 0.9457 E_impro = 0.0000 E_vdwl = 787.1722
	+E_coul = 14630.7723 E_long = -19525.5046 Press = -188.9743
	+Volume = 11061.0218
	+SHAKE stats (type/ave/delta) on step 2180000
	+ 2 1.09005 8.62991e-07
	+ 4 0.945044 1.66533e-15
	+ 5 1.00005 9.05559e-06
	+ 6 109.47 0.000756522
	+---------------- Step 2180000 ----- CPU = 7189.1257 (sec) ----------------
	+TotEng = -3398.8676 KinEng = 634.3167 Temp = 292.8442
	+PotEng = -4033.1843 E_bond = 1.2974 E_angle = 3.9600
	+E_dihed = 1.1222 E_impro = 0.0000 E_vdwl = 765.7818
	+E_coul = 14719.2805 E_long = -19524.6262 Press = 281.9714
	+Volume = 10697.7050
	+SHAKE stats (type/ave/delta) on step 2185000
	+ 2 1.08995 2.52484e-06
	+ 4 0.944958 0
	+ 5 0.999956 7.60722e-06
	+ 6 109.47 0.00100897
	+---------------- Step 2185000 ----- CPU = 7205.9280 (sec) ----------------
	+TotEng = -3399.5591 KinEng = 646.5028 Temp = 298.4701
	+PotEng = -4046.0619 E_bond = 1.0313 E_angle = 2.9524
	+E_dihed = 1.1550 E_impro = 0.0000 E_vdwl = 793.5096
	+E_coul = 14680.4549 E_long = -19525.1651 Press = 465.2516
	+Volume = 10894.3215
	+SHAKE stats (type/ave/delta) on step 2190000
	+ 2 1.09004 2.50931e-06
	+ 4 0.945038 0
	+ 5 1.00004 1.17136e-05
	+ 6 109.47 0.00113562
	+---------------- Step 2190000 ----- CPU = 7222.7827 (sec) ----------------
	+TotEng = -3362.1308 KinEng = 654.0801 Temp = 301.9683
	+PotEng = -4016.2109 E_bond = 0.0471 E_angle = 3.6751
	+E_dihed = 0.2707 E_impro = 0.0000 E_vdwl = 738.6552
	+E_coul = 14765.5484 E_long = -19524.4074 Press = -448.7547
	+Volume = 11001.4083
	+SHAKE stats (type/ave/delta) on step 2195000
	+ 2 1.08991 3.33523e-07
	+ 4 0.944923 0
	+ 5 0.99992 5.25494e-06
	+ 6 109.47 0.000356608
	+---------------- Step 2195000 ----- CPU = 7239.6378 (sec) ----------------
	+TotEng = -3365.7916 KinEng = 647.7705 Temp = 299.0554
	+PotEng = -4013.5620 E_bond = 1.4676 E_angle = 4.8451
	+E_dihed = 0.5588 E_impro = 0.0000 E_vdwl = 754.2631
	+E_coul = 14750.8128 E_long = -19525.5095 Press = -271.6425
	+Volume = 11009.0411
	+SHAKE stats (type/ave/delta) on step 2200000
	+ 2 1.09008 1.63836e-07
	+ 4 0.945069 0
	+ 5 1.00007 4.47489e-06
	+ 6 109.47 0.000447775
	+---------------- Step 2200000 ----- CPU = 7256.8395 (sec) ----------------
	+TotEng = -3369.9160 KinEng = 640.1175 Temp = 295.5222
	+PotEng = -4010.0335 E_bond = 0.0814 E_angle = 2.2880
	+E_dihed = 0.4768 E_impro = 0.0000 E_vdwl = 701.5683
	+E_coul = 14808.9002 E_long = -19523.3482 Press = -1385.0053
	+Volume = 11071.9891
	+SHAKE stats (type/ave/delta) on step 2205000
	+ 2 1.08986 1.40417e-06
	+ 4 0.944883 0
	+ 5 0.999876 6.48709e-06
	+ 6 109.47 0.000537868
	+---------------- Step 2205000 ----- CPU = 7273.9617 (sec) ----------------
	+TotEng = -3382.8664 KinEng = 634.0431 Temp = 292.7179
	+PotEng = -4016.9095 E_bond = 1.3530 E_angle = 3.5088
	+E_dihed = 0.3763 E_impro = 0.0000 E_vdwl = 774.2741
	+E_coul = 14728.6022 E_long = -19525.0239 Press = 239.3187
	+Volume = 10983.1890
	+SHAKE stats (type/ave/delta) on step 2210000
	+ 2 1.09002 1.20484e-06
	+ 4 0.945018 0
	+ 5 1.00002 6.56433e-06
	+ 6 109.47 0.000534088
	+---------------- Step 2210000 ----- CPU = 7291.0144 (sec) ----------------
	+TotEng = -3456.9988 KinEng = 617.9761 Temp = 285.3002
	+PotEng = -4074.9749 E_bond = 0.3347 E_angle = 2.2581
	+E_dihed = 0.3391 E_impro = 0.0000 E_vdwl = 784.8147
	+E_coul = 14661.4542 E_long = -19524.1757 Press = -118.3040
	+Volume = 10952.6610
	+SHAKE stats (type/ave/delta) on step 2215000
	+ 2 1.08998 5.29171e-06
	+ 4 0.944986 0
	+ 5 0.999985 1.7662e-05
	+ 6 109.47 0.00114476
	+---------------- Step 2215000 ----- CPU = 7308.4239 (sec) ----------------
	+TotEng = -3329.0436 KinEng = 667.7175 Temp = 308.2643
	+PotEng = -3996.7611 E_bond = 0.8195 E_angle = 3.2551
	+E_dihed = 0.1884 E_impro = 0.0000 E_vdwl = 744.5245
	+E_coul = 14780.8211 E_long = -19526.3698 Press = -413.5902
	+Volume = 11273.5372
	+SHAKE stats (type/ave/delta) on step 2220000
	+ 2 1.09003 2.78121e-06
	+ 4 0.945026 0
	+ 5 1.00003 7.07922e-06
	+ 6 109.47 0.00058961
	+---------------- Step 2220000 ----- CPU = 7325.2293 (sec) ----------------
	+TotEng = -3417.5170 KinEng = 643.4033 Temp = 297.0392
	+PotEng = -4060.9203 E_bond = 0.6463 E_angle = 3.0264
	+E_dihed = 1.1957 E_impro = 0.0000 E_vdwl = 795.4078
	+E_coul = 14664.3846 E_long = -19525.5811 Press = 351.0519
	+Volume = 10964.0263
	+SHAKE stats (type/ave/delta) on step 2225000
	+ 2 1.08991 6.8462e-07
	+ 4 0.944923 0
	+ 5 0.99992 4.46818e-06
	+ 6 109.47 0.000392355
	+---------------- Step 2225000 ----- CPU = 7342.0503 (sec) ----------------
	+TotEng = -3411.7842 KinEng = 649.5257 Temp = 299.8657
	+PotEng = -4061.3100 E_bond = 1.1757 E_angle = 1.6490
	+E_dihed = 0.4729 E_impro = 0.0000 E_vdwl = 750.7067
	+E_coul = 14708.7218 E_long = -19524.0361 Press = -937.6702
	+Volume = 11049.5744
	+SHAKE stats (type/ave/delta) on step 2230000
	+ 2 1.09001 1.25565e-06
	+ 4 0.945012 1.66533e-15
	+ 5 1.00001 6.00831e-06
	+ 6 109.47 0.000613512
	+---------------- Step 2230000 ----- CPU = 7358.6420 (sec) ----------------
	+TotEng = -3342.8238 KinEng = 691.7660 Temp = 319.3667
	+PotEng = -4034.5898 E_bond = 2.8983 E_angle = 4.2297
	+E_dihed = 0.1657 E_impro = 0.0000 E_vdwl = 744.4355
	+E_coul = 14737.0888 E_long = -19523.4077 Press = -918.0102
	+Volume = 11175.0908
	+SHAKE stats (type/ave/delta) on step 2235000
	+ 2 1.09005 2.09696e-07
	+ 4 0.945046 1.22125e-15
	+ 5 1.00005 4.89321e-06
	+ 6 109.47 0.000432911
	+---------------- Step 2235000 ----- CPU = 7375.3460 (sec) ----------------
	+TotEng = -3419.2777 KinEng = 635.6317 Temp = 293.4513
	+PotEng = -4054.9094 E_bond = 1.5120 E_angle = 5.3933
	+E_dihed = 0.4271 E_impro = 0.0000 E_vdwl = 761.9466
	+E_coul = 14700.9921 E_long = -19525.1804 Press = -223.8503
	+Volume = 10771.7565
	+SHAKE stats (type/ave/delta) on step 2240000
	+ 2 1.08991 2.39835e-06
	+ 4 0.944922 0
	+ 5 0.999919 6.51317e-06
	+ 6 109.47 0.000553718
	+---------------- Step 2240000 ----- CPU = 7392.0380 (sec) ----------------
	+TotEng = -3316.8877 KinEng = 657.5131 Temp = 303.5532
	+PotEng = -3974.4009 E_bond = 0.2509 E_angle = 5.7872
	+E_dihed = 0.6543 E_impro = 0.0000 E_vdwl = 757.4825
	+E_coul = 14785.3174 E_long = -19523.8931 Press = 213.4120
	+Volume = 11010.6301
	+SHAKE stats (type/ave/delta) on step 2245000
	+ 2 1.0899 7.95115e-07
	+ 4 0.944909 0
	+ 5 0.999904 4.85049e-06
	+ 6 109.47 0.000477436
	+---------------- Step 2245000 ----- CPU = 7408.7462 (sec) ----------------
	+TotEng = -3377.0762 KinEng = 671.6469 Temp = 310.0784
	+PotEng = -4048.7231 E_bond = 0.4786 E_angle = 5.2104
	+E_dihed = 1.2317 E_impro = 0.0000 E_vdwl = 811.0081
	+E_coul = 14660.2509 E_long = -19526.9028 Press = 634.6452
	+Volume = 11058.1359
	+SHAKE stats (type/ave/delta) on step 2250000
	+ 2 1.09008 2.37584e-06
	+ 4 0.945067 0
	+ 5 1.00007 1.24831e-05
	+ 6 109.47 0.000688337
	+---------------- Step 2250000 ----- CPU = 7425.6178 (sec) ----------------
	+TotEng = -3415.6311 KinEng = 620.1605 Temp = 286.3087
	+PotEng = -4035.7916 E_bond = 0.0073 E_angle = 3.4544
	+E_dihed = 2.0128 E_impro = 0.0000 E_vdwl = 765.8996
	+E_coul = 14717.8608 E_long = -19525.0264 Press = -196.7652
	+Volume = 10962.1762
	+SHAKE stats (type/ave/delta) on step 2255000
	+ 2 1.08996 5.43887e-07
	+ 4 0.944967 0
	+ 5 0.999966 4.99675e-06
	+ 6 109.47 0.000483831
	+---------------- Step 2255000 ----- CPU = 7441.5412 (sec) ----------------
	+TotEng = -3372.1546 KinEng = 661.6780 Temp = 305.4760
	+PotEng = -4033.8326 E_bond = 0.4658 E_angle = 3.6639
	+E_dihed = 0.0728 E_impro = 0.0000 E_vdwl = 773.0667
	+E_coul = 14712.1688 E_long = -19523.2705 Press = 108.5527
	+Volume = 10940.8818
	+SHAKE stats (type/ave/delta) on step 2260000
	+ 2 1.08998 2.05938e-06
	+ 4 0.944985 0
	+ 5 0.999985 5.92273e-06
	+ 6 109.47 0.000753611
	+---------------- Step 2260000 ----- CPU = 7457.2541 (sec) ----------------
	+TotEng = -3342.3663 KinEng = 653.0789 Temp = 301.5061
	+PotEng = -3995.4453 E_bond = 0.0171 E_angle = 4.0003
	+E_dihed = 0.5917 E_impro = 0.0000 E_vdwl = 776.4476
	+E_coul = 14746.7028 E_long = -19523.2048 Press = 231.7422
	+Volume = 11079.2112
	+SHAKE stats (type/ave/delta) on step 2265000
	+ 2 1.08998 1.50027e-06
	+ 4 0.944987 0
	+ 5 0.999987 4.31318e-06
	+ 6 109.47 0.00036787
	+---------------- Step 2265000 ----- CPU = 7472.9572 (sec) ----------------
	+TotEng = -3327.4005 KinEng = 681.4681 Temp = 314.6125
	+PotEng = -4008.8686 E_bond = 0.3567 E_angle = 4.9960
	+E_dihed = 2.3923 E_impro = 0.0000 E_vdwl = 746.4300
	+E_coul = 14758.8299 E_long = -19521.8735 Press = 54.7403
	+Volume = 10808.9322
	+SHAKE stats (type/ave/delta) on step 2270000
	+ 2 1.08996 5.89205e-07
	+ 4 0.944962 0
	+ 5 0.999961 5.9866e-06
	+ 6 109.47 0.000459733
	+---------------- Step 2270000 ----- CPU = 7488.3026 (sec) ----------------
	+TotEng = -3399.7965 KinEng = 600.7652 Temp = 277.3545
	+PotEng = -4000.5616 E_bond = 0.4610 E_angle = 2.8930
	+E_dihed = 1.1930 E_impro = 0.0000 E_vdwl = 763.1450
	+E_coul = 14754.6997 E_long = -19522.9534 Press = 260.8079
	+Volume = 10855.2044
	+SHAKE stats (type/ave/delta) on step 2275000
	+ 2 1.08996 1.80698e-06
	+ 4 0.944967 0
	+ 5 0.999966 1.60425e-05
	+ 6 109.47 0.00121607
	+---------------- Step 2275000 ----- CPU = 7503.8613 (sec) ----------------
	+TotEng = -3351.3263 KinEng = 650.2607 Temp = 300.2050
	+PotEng = -4001.5870 E_bond = 0.0779 E_angle = 1.2239
	+E_dihed = 0.0827 E_impro = 0.0000 E_vdwl = 741.8126
	+E_coul = 14780.5831 E_long = -19525.3672 Press = -617.6337
	+Volume = 11216.5405
	+SHAKE stats (type/ave/delta) on step 2280000
	+ 2 1.09 4.3796e-07
	+ 4 0.945 0
	+ 5 1 6.7495e-06
	+ 6 109.47 0.000606573
	+---------------- Step 2280000 ----- CPU = 7520.8686 (sec) ----------------
	+TotEng = -3416.4506 KinEng = 625.9926 Temp = 289.0012
	+PotEng = -4042.4431 E_bond = 0.0299 E_angle = 3.1447
	+E_dihed = 0.4727 E_impro = 0.0000 E_vdwl = 781.6755
	+E_coul = 14695.7909 E_long = -19523.5569 Press = 199.5977
	+Volume = 10965.2360
	+SHAKE stats (type/ave/delta) on step 2285000
	+ 2 1.09011 1.29915e-06
	+ 4 0.945091 0
	+ 5 1.0001 8.79736e-06
	+ 6 109.47 0.000725353
	+---------------- Step 2285000 ----- CPU = 7537.4992 (sec) ----------------
	+TotEng = -3400.6935 KinEng = 636.0727 Temp = 293.6549
	+PotEng = -4036.7662 E_bond = 0.8570 E_angle = 2.1738
	+E_dihed = 1.0121 E_impro = 0.0000 E_vdwl = 742.4221
	+E_coul = 14740.8050 E_long = -19524.0363 Press = -821.9771
	+Volume = 11041.7466
	+SHAKE stats (type/ave/delta) on step 2290000
	+ 2 1.08983 4.48892e-07
	+ 4 0.944855 0
	+ 5 0.999847 3.8455e-06
	+ 6 109.47 0.000361219
	+---------------- Step 2290000 ----- CPU = 7554.4801 (sec) ----------------
	+TotEng = -3373.7777 KinEng = 671.2037 Temp = 309.8738
	+PotEng = -4044.9814 E_bond = 0.0778 E_angle = 2.4518
	+E_dihed = 0.2016 E_impro = 0.0000 E_vdwl = 773.2252
	+E_coul = 14702.5294 E_long = -19523.4672 Press = 351.5607
	+Volume = 10767.6354
	+SHAKE stats (type/ave/delta) on step 2295000
	+ 2 1.09001 9.32835e-08
	+ 4 0.945006 0
	+ 5 1.00001 4.04803e-06
	+ 6 109.47 0.00036962
	+---------------- Step 2295000 ----- CPU = 7571.7256 (sec) ----------------
	+TotEng = -3341.0923 KinEng = 660.3695 Temp = 304.8720
	+PotEng = -4001.4619 E_bond = 0.4047 E_angle = 3.0693
	+E_dihed = 1.3052 E_impro = 0.0000 E_vdwl = 769.0327
	+E_coul = 14746.0427 E_long = -19521.3165 Press = 267.3597
	+Volume = 10854.3910
	+SHAKE stats (type/ave/delta) on step 2300000
	+ 2 1.08999 9.64321e-07
	+ 4 0.944995 0
	+ 5 0.999995 7.41289e-06
	+ 6 109.47 0.000568952
	+---------------- Step 2300000 ----- CPU = 7588.2639 (sec) ----------------
	+TotEng = -3399.9520 KinEng = 621.2770 Temp = 286.8241
	+PotEng = -4021.2290 E_bond = 0.2563 E_angle = 2.6865
	+E_dihed = 0.6389 E_impro = 0.0000 E_vdwl = 727.4045
	+E_coul = 14774.0689 E_long = -19526.2841 Press = -1132.4637
	+Volume = 11256.1706
	+SHAKE stats (type/ave/delta) on step 2305000
	+ 2 1.08998 2.13698e-06
	+ 4 0.944985 0
	+ 5 0.999985 5.21219e-06
	+ 6 109.47 0.000537912
	+---------------- Step 2305000 ----- CPU = 7604.3712 (sec) ----------------
	+TotEng = -3358.8128 KinEng = 682.4018 Temp = 315.0436
	+PotEng = -4041.2146 E_bond = 0.1290 E_angle = 4.0630
	+E_dihed = 1.2727 E_impro = 0.0000 E_vdwl = 775.6084
	+E_coul = 14702.6465 E_long = -19524.9343 Press = 37.4256
	+Volume = 11049.8833
	+SHAKE stats (type/ave/delta) on step 2310000
	+ 2 1.08996 1.23584e-06
	+ 4 0.944963 0
	+ 5 0.999962 4.09401e-06
	+ 6 109.47 0.00049623
	+---------------- Step 2310000 ----- CPU = 7620.5731 (sec) ----------------
	+TotEng = -3360.9080 KinEng = 617.9330 Temp = 285.2803
	+PotEng = -3978.8410 E_bond = 1.4262 E_angle = 3.6983
	+E_dihed = 0.0867 E_impro = 0.0000 E_vdwl = 754.2350
	+E_coul = 14787.9117 E_long = -19526.1990 Press = -83.8341
	+Volume = 11154.6890
	+SHAKE stats (type/ave/delta) on step 2315000
	+ 2 1.08991 2.68502e-07
	+ 4 0.944924 0
	+ 5 0.99992 4.92924e-06
	+ 6 109.47 0.000364364
	+---------------- Step 2315000 ----- CPU = 7636.8741 (sec) ----------------
	+TotEng = -3380.7274 KinEng = 667.6914 Temp = 308.2522
	+PotEng = -4048.4187 E_bond = 1.0426 E_angle = 5.3748
	+E_dihed = 0.3250 E_impro = 0.0000 E_vdwl = 797.6668
	+E_coul = 14672.5530 E_long = -19525.3809 Press = 453.3364
	+Volume = 10954.8819
	+SHAKE stats (type/ave/delta) on step 2320000
	+ 2 1.08997 3.1966e-06
	+ 4 0.944974 0
	+ 5 0.999974 6.81053e-06
	+ 6 109.47 0.000768356
	+---------------- Step 2320000 ----- CPU = 7653.2585 (sec) ----------------
	+TotEng = -3368.8714 KinEng = 674.6270 Temp = 311.4542
	+PotEng = -4043.4984 E_bond = 1.1388 E_angle = 5.2463
	+E_dihed = 1.6567 E_impro = 0.0000 E_vdwl = 752.4293
	+E_coul = 14721.7746 E_long = -19525.7443 Press = -427.4773
	+Volume = 10993.5787
	+SHAKE stats (type/ave/delta) on step 2325000
	+ 2 1.09009 2.07192e-06
	+ 4 0.945074 0
	+ 5 1.00008 6.17944e-06
	+ 6 109.47 0.00049149
	+---------------- Step 2325000 ----- CPU = 7669.6143 (sec) ----------------
	+TotEng = -3414.6586 KinEng = 634.7394 Temp = 293.0393
	+PotEng = -4049.3980 E_bond = 0.2845 E_angle = 3.7730
	+E_dihed = 0.0399 E_impro = 0.0000 E_vdwl = 754.4113
	+E_coul = 14716.7735 E_long = -19524.6802 Press = -98.3885
	+Volume = 10555.3246
	+SHAKE stats (type/ave/delta) on step 2330000
	+ 2 1.08996 9.07514e-07
	+ 4 0.94497 0
	+ 5 0.999968 3.63818e-06
	+ 6 109.47 0.000354044
	+---------------- Step 2330000 ----- CPU = 7686.0737 (sec) ----------------
	+TotEng = -3368.9121 KinEng = 660.0258 Temp = 304.7133
	+PotEng = -4028.9379 E_bond = 0.4773 E_angle = 4.1917
	+E_dihed = 0.6033 E_impro = 0.0000 E_vdwl = 752.7427
	+E_coul = 14738.5713 E_long = -19525.5241 Press = -25.7537
	+Volume = 10733.8236
	+SHAKE stats (type/ave/delta) on step 2335000
	+ 2 1.09003 1.64657e-06
	+ 4 0.945023 0
	+ 5 1.00002 8.99136e-06
	+ 6 109.47 0.00073786
	+---------------- Step 2335000 ----- CPU = 7702.4580 (sec) ----------------
	+TotEng = -3344.9516 KinEng = 646.3029 Temp = 298.3778
	+PotEng = -3991.2545 E_bond = 0.0519 E_angle = 2.3062
	+E_dihed = 0.1041 E_impro = 0.0000 E_vdwl = 717.8616
	+E_coul = 14813.2607 E_long = -19524.8390 Press = -525.4858
	+Volume = 10946.2165
	+SHAKE stats (type/ave/delta) on step 2340000
	+ 2 1.09008 2.85029e-07
	+ 4 0.945069 0
	+ 5 1.00007 4.68959e-06
	+ 6 109.47 0.000406733
	+---------------- Step 2340000 ----- CPU = 7719.4792 (sec) ----------------
	+TotEng = -3419.1697 KinEng = 652.1707 Temp = 301.0868
	+PotEng = -4071.3404 E_bond = 0.1184 E_angle = 3.7498
	+E_dihed = 0.3422 E_impro = 0.0000 E_vdwl = 786.5298
	+E_coul = 14662.9515 E_long = -19525.0321 Press = -361.6710
	+Volume = 11008.9967
	+SHAKE stats (type/ave/delta) on step 2345000
	+ 2 1.09003 1.83286e-06
	+ 4 0.945029 0
	+ 5 1.00003 1.09152e-05
	+ 6 109.47 0.00110948
	+---------------- Step 2345000 ----- CPU = 7736.1460 (sec) ----------------
	+TotEng = -3385.9796 KinEng = 652.5993 Temp = 301.2847
	+PotEng = -4038.5789 E_bond = 0.3419 E_angle = 3.3658
	+E_dihed = 1.0882 E_impro = 0.0000 E_vdwl = 750.7891
	+E_coul = 14730.9367 E_long = -19525.1007 Press = -593.3557
	+Volume = 11073.2603
	+SHAKE stats (type/ave/delta) on step 2350000
	+ 2 1.09 3.27511e-06
	+ 4 0.945004 0
	+ 5 1 7.16436e-06
	+ 6 109.47 0.000848847
	+---------------- Step 2350000 ----- CPU = 7752.9427 (sec) ----------------
	+TotEng = -3322.7004 KinEng = 672.5974 Temp = 310.5172
	+PotEng = -3995.2978 E_bond = 0.1017 E_angle = 2.1572
	+E_dihed = 0.4190 E_impro = 0.0000 E_vdwl = 691.0776
	+E_coul = 14834.8544 E_long = -19523.9078 Press = -1024.0783
	+Volume = 10880.0503
	+SHAKE stats (type/ave/delta) on step 2355000
	+ 2 1.0901 8.42599e-08
	+ 4 0.945083 0
	+ 5 1.00009 3.81834e-06
	+ 6 109.47 0.000354101
	+---------------- Step 2355000 ----- CPU = 7769.6878 (sec) ----------------
	+TotEng = -3383.0976 KinEng = 659.5790 Temp = 304.5070
	+PotEng = -4042.6766 E_bond = 0.1701 E_angle = 3.7119
	+E_dihed = 1.4067 E_impro = 0.0000 E_vdwl = 761.3503
	+E_coul = 14712.6489 E_long = -19521.9646 Press = -40.9587
	+Volume = 10753.0607
	+SHAKE stats (type/ave/delta) on step 2360000
	+ 2 1.09011 4.02983e-06
	+ 4 0.945095 0
	+ 5 1.0001 1.39973e-05
	+ 6 109.47 0.000911942
	+---------------- Step 2360000 ----- CPU = 7786.5968 (sec) ----------------
	+TotEng = -3320.2992 KinEng = 696.4966 Temp = 321.5507
	+PotEng = -4016.7958 E_bond = 0.0997 E_angle = 3.2410
	+E_dihed = 0.1185 E_impro = 0.0000 E_vdwl = 771.3212
	+E_coul = 14731.9029 E_long = -19523.4791 Press = 80.3958
	+Volume = 10960.7997
	+SHAKE stats (type/ave/delta) on step 2365000
	+ 2 1.09 8.15296e-07
	+ 4 0.945003 0
	+ 5 1 9.56751e-06
	+ 6 109.47 0.000728504
	+---------------- Step 2365000 ----- CPU = 7803.6889 (sec) ----------------
	+TotEng = -3311.5648 KinEng = 668.5212 Temp = 308.6353
	+PotEng = -3980.0860 E_bond = 0.0370 E_angle = 2.5501
	+E_dihed = 0.4897 E_impro = 0.0000 E_vdwl = 762.8404
	+E_coul = 14778.4424 E_long = -19524.4456 Press = 284.5654
	+Volume = 10963.4946
	+SHAKE stats (type/ave/delta) on step 2370000
	+ 2 1.09001 5.79344e-07
	+ 4 0.945007 0
	+ 5 1.00001 3.73951e-06
	+ 6 109.47 0.000353594
	+---------------- Step 2370000 ----- CPU = 7820.7459 (sec) ----------------
	+TotEng = -3409.4724 KinEng = 663.7273 Temp = 306.4221
	+PotEng = -4073.1997 E_bond = 0.1621 E_angle = 2.1055
	+E_dihed = 0.6402 E_impro = 0.0000 E_vdwl = 758.5768
	+E_coul = 14688.9133 E_long = -19523.5976 Press = -656.6770
	+Volume = 10942.5463
	+SHAKE stats (type/ave/delta) on step 2375000
	+ 2 1.08996 1.10262e-06
	+ 4 0.944962 0
	+ 5 0.99996 7.19664e-06
	+ 6 109.47 0.000404937
	+---------------- Step 2375000 ----- CPU = 7837.7517 (sec) ----------------
	+TotEng = -3376.5190 KinEng = 647.8837 Temp = 299.1077
	+PotEng = -4024.4028 E_bond = 0.2539 E_angle = 3.3075
	+E_dihed = 0.1879 E_impro = 0.0000 E_vdwl = 757.9585
	+E_coul = 14738.0432 E_long = -19524.1539 Press = -67.0943
	+Volume = 10897.4252
	+SHAKE stats (type/ave/delta) on step 2380000
	+ 2 1.08995 9.30097e-07
	+ 4 0.94496 0
	+ 5 0.999958 7.76967e-06
	+ 6 109.47 0.000546457
	+---------------- Step 2380000 ----- CPU = 7853.0477 (sec) ----------------
	+TotEng = -3368.0751 KinEng = 653.8628 Temp = 301.8680
	+PotEng = -4021.9379 E_bond = 1.0994 E_angle = 5.3212
	+E_dihed = 0.3266 E_impro = 0.0000 E_vdwl = 763.9498
	+E_coul = 14732.5068 E_long = -19525.1418 Press = -109.4376
	+Volume = 10944.9510
	+SHAKE stats (type/ave/delta) on step 2385000
	+ 2 1.08987 9.29752e-07
	+ 4 0.944887 0
	+ 5 0.999882 5.81673e-06
	+ 6 109.47 0.000465298
	+---------------- Step 2385000 ----- CPU = 7868.3983 (sec) ----------------
	+TotEng = -3382.5930 KinEng = 658.3421 Temp = 303.9359
	+PotEng = -4040.9350 E_bond = 1.6524 E_angle = 3.4424
	+E_dihed = 0.3587 E_impro = 0.0000 E_vdwl = 851.8333
	+E_coul = 14627.4539 E_long = -19525.6758 Press = 1670.5634
	+Volume = 10955.2415
	+SHAKE stats (type/ave/delta) on step 2390000
	+ 2 1.08993 8.6805e-07
	+ 4 0.944938 0
	+ 5 0.999936 5.2948e-06
	+ 6 109.47 0.000548264
	+---------------- Step 2390000 ----- CPU = 7883.6579 (sec) ----------------
	+TotEng = -3326.0123 KinEng = 635.7513 Temp = 293.5065
	+PotEng = -3961.7637 E_bond = 2.6008 E_angle = 6.0141
	+E_dihed = 0.2345 E_impro = 0.0000 E_vdwl = 708.0928
	+E_coul = 14846.8489 E_long = -19525.5548 Press = -918.9403
	+Volume = 11076.0018
	+SHAKE stats (type/ave/delta) on step 2395000
	+ 2 1.09006 1.32073e-06
	+ 4 0.945053 0
	+ 5 1.00006 7.23604e-06
	+ 6 109.47 0.000699858
	+---------------- Step 2395000 ----- CPU = 7899.1235 (sec) ----------------
	+TotEng = -3368.2674 KinEng = 660.4014 Temp = 304.8867
	+PotEng = -4028.6688 E_bond = 1.2481 E_angle = 1.3343
	+E_dihed = 0.4636 E_impro = 0.0000 E_vdwl = 731.9947
	+E_coul = 14762.0441 E_long = -19525.7536 Press = -767.8702
	+Volume = 11092.4508
	+SHAKE stats (type/ave/delta) on step 2400000
	+ 2 1.09009 3.76484e-07
	+ 4 0.945075 0
	+ 5 1.00008 4.71543e-06
	+ 6 109.47 0.000380906
	+---------------- Step 2400000 ----- CPU = 7914.4704 (sec) ----------------
	+TotEng = -3309.2793 KinEng = 651.1281 Temp = 300.6055
	+PotEng = -3960.4074 E_bond = 0.3629 E_angle = 3.5558
	+E_dihed = 0.3627 E_impro = 0.0000 E_vdwl = 762.7789
	+E_coul = 14795.1805 E_long = -19522.6481 Press = 399.3323
	+Volume = 11034.7281
	+SHAKE stats (type/ave/delta) on step 2405000
	+ 2 1.08997 3.76451e-07
	+ 4 0.944971 0
	+ 5 0.99997 7.48701e-06
	+ 6 109.47 0.000490968
	+---------------- Step 2405000 ----- CPU = 7930.7518 (sec) ----------------
	+TotEng = -3372.1319 KinEng = 642.2733 Temp = 296.5175
	+PotEng = -4014.4053 E_bond = 0.6181 E_angle = 3.0160
	+E_dihed = 0.6225 E_impro = 0.0000 E_vdwl = 799.4718
	+E_coul = 14706.8003 E_long = -19524.9340 Press = 1320.4242
	+Volume = 10597.2101
	+SHAKE stats (type/ave/delta) on step 2410000
	+ 2 1.08994 9.46476e-07
	+ 4 0.944949 0
	+ 5 0.999946 5.46698e-06
	+ 6 109.47 0.000520235
	+---------------- Step 2410000 ----- CPU = 7946.7142 (sec) ----------------
	+TotEng = -3365.0954 KinEng = 624.2371 Temp = 288.1908
	+PotEng = -3989.3325 E_bond = 0.0454 E_angle = 2.2937
	+E_dihed = 0.2333 E_impro = 0.0000 E_vdwl = 716.8241
	+E_coul = 14814.4698 E_long = -19523.1988 Press = -606.2366
	+Volume = 10848.1948
	+SHAKE stats (type/ave/delta) on step 2415000
	+ 2 1.08995 1.13831e-06
	+ 4 0.94496 0
	+ 5 0.999959 9.44972e-06
	+ 6 109.47 0.00104595
	+---------------- Step 2415000 ----- CPU = 7962.7547 (sec) ----------------
	+TotEng = -3386.0122 KinEng = 623.8781 Temp = 288.0250
	+PotEng = -4009.8902 E_bond = 0.4936 E_angle = 3.4138
	+E_dihed = 0.7328 E_impro = 0.0000 E_vdwl = 815.3798
	+E_coul = 14695.0279 E_long = -19524.9382 Press = 891.1489
	+Volume = 11175.5228
	+SHAKE stats (type/ave/delta) on step 2420000
	+ 2 1.09006 3.34295e-07
	+ 4 0.945056 0
	+ 5 1.00006 5.35324e-06
	+ 6 109.47 0.000455373
	+---------------- Step 2420000 ----- CPU = 7979.3106 (sec) ----------------
	+TotEng = -3428.6159 KinEng = 618.9951 Temp = 285.7707
	+PotEng = -4047.6110 E_bond = 0.7419 E_angle = 2.1983
	+E_dihed = 1.0029 E_impro = 0.0000 E_vdwl = 821.2706
	+E_coul = 14651.0115 E_long = -19523.8362 Press = 939.3754
	+Volume = 10923.1823
	+SHAKE stats (type/ave/delta) on step 2425000
	+ 2 1.09016 8.13321e-08
	+ 4 0.945137 0
	+ 5 1.00015 3.27208e-06
	+ 6 109.47 0.000328122
	+---------------- Step 2425000 ----- CPU = 7996.1964 (sec) ----------------
	+TotEng = -3328.6320 KinEng = 674.6537 Temp = 311.4665
	+PotEng = -4003.2857 E_bond = 0.2144 E_angle = 4.3394
	+E_dihed = 0.1263 E_impro = 0.0000 E_vdwl = 733.5522
	+E_coul = 14783.2063 E_long = -19524.7244 Press = -580.4101
	+Volume = 11043.4383
	+SHAKE stats (type/ave/delta) on step 2430000
	+ 2 1.09001 7.08232e-07
	+ 4 0.945006 0
	+ 5 1.00001 5.68864e-06
	+ 6 109.47 0.000449183
	+---------------- Step 2430000 ----- CPU = 8013.2339 (sec) ----------------
	+TotEng = -3357.4644 KinEng = 650.5124 Temp = 300.3212
	+PotEng = -4007.9768 E_bond = 0.5316 E_angle = 3.3694
	+E_dihed = 1.5374 E_impro = 0.0000 E_vdwl = 779.4817
	+E_coul = 14731.7672 E_long = -19524.6641 Press = 393.2365
	+Volume = 10802.2411
	+SHAKE stats (type/ave/delta) on step 2435000
	+ 2 1.08995 2.21424e-06
	+ 4 0.944958 0
	+ 5 0.999956 7.35947e-06
	+ 6 109.47 0.000791174
	+---------------- Step 2435000 ----- CPU = 8030.5108 (sec) ----------------
	+TotEng = -3403.2345 KinEng = 659.3468 Temp = 304.3998
	+PotEng = -4062.5813 E_bond = 0.4899 E_angle = 4.7088
	+E_dihed = 0.9247 E_impro = 0.0000 E_vdwl = 809.2569
	+E_coul = 14645.0046 E_long = -19522.9663 Press = 666.4326
	+Volume = 10960.1427
	+SHAKE stats (type/ave/delta) on step 2440000
	+ 2 1.09002 1.96614e-06
	+ 4 0.945019 0
	+ 5 1.00002 7.93351e-06
	+ 6 109.47 0.000769918
	+---------------- Step 2440000 ----- CPU = 8046.6812 (sec) ----------------
	+TotEng = -3360.3660 KinEng = 659.6174 Temp = 304.5247
	+PotEng = -4019.9834 E_bond = 0.1551 E_angle = 8.6354
	+E_dihed = 0.9820 E_impro = 0.0000 E_vdwl = 776.7823
	+E_coul = 14716.2670 E_long = -19522.8052 Press = 271.0160
	+Volume = 10896.8951
	+SHAKE stats (type/ave/delta) on step 2445000
	+ 2 1.08997 1.95275e-06
	+ 4 0.944975 0
	+ 5 0.999975 6.40918e-06
	+ 6 109.47 0.000567257
	+---------------- Step 2445000 ----- CPU = 8063.3675 (sec) ----------------
	+TotEng = -3409.5667 KinEng = 623.7699 Temp = 287.9750
	+PotEng = -4033.3366 E_bond = 0.3090 E_angle = 4.9227
	+E_dihed = 0.7364 E_impro = 0.0000 E_vdwl = 788.8962
	+E_coul = 14697.4253 E_long = -19525.6262 Press = 684.1398
	+Volume = 10735.0062
	+SHAKE stats (type/ave/delta) on step 2450000
	+ 2 1.09002 4.12206e-06
	+ 4 0.945019 0
	+ 5 1.00002 9.45919e-06
	+ 6 109.47 0.000862958
	+---------------- Step 2450000 ----- CPU = 8080.2585 (sec) ----------------
	+TotEng = -3353.9753 KinEng = 661.3793 Temp = 305.3382
	+PotEng = -4015.3546 E_bond = 0.4021 E_angle = 7.0058
	+E_dihed = 0.4128 E_impro = 0.0000 E_vdwl = 701.2734
	+E_coul = 14799.0106 E_long = -19523.4594 Press = -1176.6152
	+Volume = 11055.0223
	+SHAKE stats (type/ave/delta) on step 2455000
	+ 2 1.08994 1.14116e-06
	+ 4 0.944944 0
	+ 5 0.999942 5.28283e-06
	+ 6 109.47 0.000453238
	+---------------- Step 2455000 ----- CPU = 8096.9692 (sec) ----------------
	+TotEng = -3332.7907 KinEng = 685.6286 Temp = 316.5333
	+PotEng = -4018.4193 E_bond = 0.2638 E_angle = 5.4801
	+E_dihed = 0.3360 E_impro = 0.0000 E_vdwl = 760.1796
	+E_coul = 14739.3877 E_long = -19524.0665 Press = 56.1842
	+Volume = 10913.5152
	+SHAKE stats (type/ave/delta) on step 2460000
	+ 2 1.08999 1.36825e-06
	+ 4 0.944992 0
	+ 5 0.999992 5.0658e-06
	+ 6 109.47 0.000464407
	+---------------- Step 2460000 ----- CPU = 8113.5982 (sec) ----------------
	+TotEng = -3367.1322 KinEng = 616.9089 Temp = 284.8076
	+PotEng = -3984.0412 E_bond = 0.0589 E_angle = 3.0877
	+E_dihed = 0.1654 E_impro = 0.0000 E_vdwl = 743.5311
	+E_coul = 14794.2782 E_long = -19525.1624 Press = -6.1637
	+Volume = 10951.9328
	+SHAKE stats (type/ave/delta) on step 2465000
	+ 2 1.09006 1.67767e-06
	+ 4 0.94505 0
	+ 5 1.00005 5.57303e-06
	+ 6 109.47 0.000462166
	+---------------- Step 2465000 ----- CPU = 8130.4449 (sec) ----------------
	+TotEng = -3440.7430 KinEng = 617.1934 Temp = 284.9389
	+PotEng = -4057.9364 E_bond = 1.2502 E_angle = 2.8815
	+E_dihed = 1.0712 E_impro = 0.0000 E_vdwl = 833.7511
	+E_coul = 14627.0402 E_long = -19523.9306 Press = 1593.2942
	+Volume = 10713.3461
	+SHAKE stats (type/ave/delta) on step 2470000
	+ 2 1.0899 5.35326e-07
	+ 4 0.944911 0
	+ 5 0.999906 4.45796e-06
	+ 6 109.47 0.000374872
	+---------------- Step 2470000 ----- CPU = 8147.2834 (sec) ----------------
	+TotEng = -3358.4435 KinEng = 646.9547 Temp = 298.6788
	+PotEng = -4005.3982 E_bond = 0.4686 E_angle = 2.8292
	+E_dihed = 0.3587 E_impro = 0.0000 E_vdwl = 764.9961
	+E_coul = 14752.2650 E_long = -19526.3158 Press = 191.0275
	+Volume = 10985.2779
	+SHAKE stats (type/ave/delta) on step 2475000
	+ 2 1.08995 2.07454e-06
	+ 4 0.944956 0
	+ 5 0.999953 6.28707e-06
	+ 6 109.47 0.00074402
	+---------------- Step 2475000 ----- CPU = 8164.0542 (sec) ----------------
	+TotEng = -3349.6428 KinEng = 665.2020 Temp = 307.1030
	+PotEng = -4014.8448 E_bond = 0.6141 E_angle = 4.5777
	+E_dihed = 0.3922 E_impro = 0.0000 E_vdwl = 813.7039
	+E_coul = 14689.8375 E_long = -19523.9702 Press = 972.0023
	+Volume = 11089.8628
	+SHAKE stats (type/ave/delta) on step 2480000
	+ 2 1.09013 2.10709e-06
	+ 4 0.945111 0
	+ 5 1.00012 5.28726e-06
	+ 6 109.47 0.000549985
	+---------------- Step 2480000 ----- CPU = 8180.5396 (sec) ----------------
	+TotEng = -3396.6120 KinEng = 612.9993 Temp = 283.0026
	+PotEng = -4009.6113 E_bond = 0.0495 E_angle = 5.0486
	+E_dihed = 0.7271 E_impro = 0.0000 E_vdwl = 800.5533
	+E_coul = 14710.6880 E_long = -19526.6777 Press = 764.2428
	+Volume = 10931.2764
	+SHAKE stats (type/ave/delta) on step 2485000
	+ 2 1.08997 2.40774e-06
	+ 4 0.944976 0
	+ 5 0.999976 6.63149e-06
	+ 6 109.47 0.000853951
	+---------------- Step 2485000 ----- CPU = 8196.9148 (sec) ----------------
	+TotEng = -3335.2532 KinEng = 663.5231 Temp = 306.3279
	+PotEng = -3998.7763 E_bond = 0.0407 E_angle = 5.7371
	+E_dihed = 0.9477 E_impro = 0.0000 E_vdwl = 767.9866
	+E_coul = 14750.4102 E_long = -19523.8986 Press = 283.9377
	+Volume = 11045.6976
	+SHAKE stats (type/ave/delta) on step 2490000
	+ 2 1.08992 2.11742e-06
	+ 4 0.94493 0
	+ 5 0.999926 8.55577e-06
	+ 6 109.47 0.000759038
	+---------------- Step 2490000 ----- CPU = 8213.2809 (sec) ----------------
	+TotEng = -3328.3075 KinEng = 654.1394 Temp = 301.9957
	+PotEng = -3982.4469 E_bond = 0.0283 E_angle = 4.4490
	+E_dihed = 0.7149 E_impro = 0.0000 E_vdwl = 769.0748
	+E_coul = 14768.6967 E_long = -19525.4106 Press = 57.9365
	+Volume = 11118.3115
	+SHAKE stats (type/ave/delta) on step 2495000
	+ 2 1.09004 1.24516e-07
	+ 4 0.945031 0
	+ 5 1.00003 3.68079e-06
	+ 6 109.47 0.000353323
	+---------------- Step 2495000 ----- CPU = 8230.1357 (sec) ----------------
	+TotEng = -3431.7969 KinEng = 637.8903 Temp = 294.4940
	+PotEng = -4069.6872 E_bond = 0.3042 E_angle = 2.4290
	+E_dihed = 2.1077 E_impro = 0.0000 E_vdwl = 793.1041
	+E_coul = 14657.7688 E_long = -19525.4010 Press = 206.8309
	+Volume = 10811.2197
	+SHAKE stats (type/ave/delta) on step 2500000
	+ 2 1.09009 2.16912e-06
	+ 4 0.945081 0
	+ 5 1.00009 8.43249e-06
	+ 6 109.47 0.000802281
	+---------------- Step 2500000 ----- CPU = 8246.7399 (sec) ----------------
	+TotEng = -3407.5670 KinEng = 614.0678 Temp = 283.4959
	+PotEng = -4021.6348 E_bond = 0.1065 E_angle = 2.2100
	+E_dihed = 1.0090 E_impro = 0.0000 E_vdwl = 694.6476
	+E_coul = 14802.9104 E_long = -19522.5184 Press = -1612.9027
	+Volume = 11069.8617
	+Loop time of 8246.74 on 6 procs for 2500000 steps with 1090 atoms
	+
	+Pair time (%) = 4668.81 (56.614)
	+Bond time (%) = 13.635 (0.165338)
	+Kspce time (%) = 1262.9 (15.314)
	+Neigh time (%) = 688.164 (8.34468)
	+Comm time (%) = 583.322 (7.07337)
	+Outpt time (%) = 0.0949645 (0.00115154)
	+Other time (%) = 1029.81 (12.4875)
	+
	+Nlocal: 181.667 ave 193 max 170 min
	+Histogram: 1 0 1 0 0 2 1 0 0 1
	+Nghost: 4813.33 ave 4893 max 4736 min
	+Histogram: 1 1 0 0 0 1 2 0 0 1
	+Neighs: 64773.3 ave 68618 max 59375 min
	+Histogram: 1 0 0 1 1 0 0 1 0 2
	+
	+Total # of neighbors = 388640
	+Ave neighs/atom = 356.55
	+Ave special neighs/atom = 2.05872
	+Neighbor list builds = 206212
	+Dangerous builds = 33124
	+
	+write_restart restart.*.lmp
	+PPPM initialization ...
	+ G vector (1/distance) = 0.267244
	+ grid = 12 12 12
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.026276
	+ estimated relative force accuracy = 7.91294e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 2717 288
	+write_data data.*.lmp
	+PPPM initialization ...
	+ G vector (1/distance) = 0.267244
	+ grid = 12 12 12
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.026276
	+ estimated relative force accuracy = 7.91294e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 2717 288
	diff --git a/examples/USER/fep/CC-CO/fep01/data.0.lmp b/examples/USER/fep/CC-CO/fep01/data.0.lmp
	new file mode 100644
	index 000000000..f951862a7
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/fep01/data.0.lmp
	@@ -0,0 +1,2275 @@
	+created by fftool
	+
	+1090 atoms
	+729 bonds
	+377 angles
	+16 dihedrals
	+
	+8 atom types
	+5 bond types
	+6 angle types
	+4 dihedral types
	+
	+-13.443762 13.443762 xlo xhi
	+-13.443762 13.443762 ylo yhi
	+-13.443762 13.443762 zlo zhi
	+
	+Masses
	+
	+ 1 12.011 # C-CO
	+ 2 12.011 # C-D
	+ 3 1.008 # H-D
	+ 4 1.008 # H-H1
	+ 5 15.999 # OHD-
	+ 6 1.008 # HOD-
	+ 7 1.008 # Hw
	+ 8 15.999 # Ow
	+
	+Bond Coeffs
	+
	+ 1 268.0 1.529 # CT-CT
	+ 2 340.0 1.090 # HC-CT
	+ 3 320.0 1.410 # CT-OH
	+ 4 553.0 0.945 # HO-OH
	+ 5 517.6 1.000 # Ow-Hw
	+
	+Angle Coeffs
	+
	+ 1 37.50 110.70 # HC-CT-CT
	+ 2 50.00 0.00 # CT-CT-OH
	+ 3 33.00 107.80 # HC-CT-HC
	+ 4 35.00 109.50 # HC-CT-OH
	+ 5 55.00 108.50 # CT-OH-HO
	+ 6 37.95 109.47 # Hw-Ow-Hw
	+
	+Dihedral Coeffs
	+
	+ 1 0.0000 0.0000 0.3180 0.0000 # HC-CT-CT-HC
	+ 2 0.0000 0.0000 0.0000 0.0000 # HC-CT-CT-OH
	+ 3 0.0000 0.0000 0.0000 0.0000 # CT-CT-OH-HO
	+ 4 0.0000 0.0000 0.4500 0.0000 # HC-CT-OH-HO
	+
	+Atoms
	+
	+ 1 1 1 -0.180 8.159277e+00 -8.121609e+00 -1.075121e+01 # C-CO CC->CO
	+ 2 1 2 -0.180 8.201609e+00 -9.516874e+00 -1.012729e+01 # C-D CC->CO
	+ 3 1 3 0.060 7.269180e+00 -9.706048e+00 -9.595411e+00 # H-D CC->CO
	+ 4 1 3 0.060 8.329458e+00 -1.026259e+01 -1.091193e+01 # H-D CC->CO
	+ 5 1 3 0.060 9.036410e+00 -9.578061e+00 -9.429099e+00 # H-D CC->CO
	+ 6 1 4 0.060 9.091706e+00 -7.932435e+00 -1.128308e+01 # H-H1 CC->CO
	+ 7 1 4 0.060 8.031428e+00 -7.375893e+00 -9.966567e+00 # H-H1 CC->CO
	+ 8 1 4 0.060 7.324476e+00 -8.060422e+00 -1.144940e+01 # H-H1 CC->CO
	+ 9 1 5 0.000 8.175736e+00 -9.404665e+00 -1.016675e+01 # OHD- CC->CO
	+ 10 1 6 0.000 7.361988e+00 -9.553697e+00 -9.709989e+00 # HOD- CC->CO
	+ 11 2 7 0.424 -4.872986e+00 9.157593e+00 1.141906e+01 # Hw SPCE
	+ 12 2 8 -0.848 -5.720765e+00 9.687926e+00 1.141462e+01 # Ow SPCE
	+ 13 2 7 0.424 -6.503120e+00 9.065564e+00 1.139041e+01 # Hw SPCE
	+ 14 3 7 0.424 9.673693e+00 7.487003e+00 8.594682e+00 # Hw SPCE
	+ 15 3 8 -0.848 1.015518e+01 8.361404e+00 8.654610e+00 # Ow SPCE
	+ 16 3 7 0.424 9.601899e+00 9.076537e+00 8.227458e+00 # Hw SPCE
	+ 17 4 7 0.424 -1.520270e+00 1.884702e+00 2.641621e+00 # Hw SPCE
	+ 18 4 8 -0.848 -1.987250e+00 2.092154e+00 1.782033e+00 # Ow SPCE
	+ 19 4 7 0.424 -2.975897e+00 2.095794e+00 1.932245e+00 # Hw SPCE
	+ 20 5 7 0.424 1.125252e+01 7.285555e+00 1.139511e+01 # Hw SPCE
	+ 21 5 8 -0.848 1.106015e+01 6.304232e+00 1.139452e+01 # Ow SPCE
	+ 22 5 7 0.424 1.007084e+01 6.158501e+00 1.140000e+01 # Hw SPCE
	+ 23 6 7 0.424 7.247656e+00 -4.900914e+00 8.495419e+00 # Hw SPCE
	+ 24 6 8 -0.848 7.532208e+00 -5.859035e+00 8.527602e+00 # Ow SPCE
	+ 25 6 7 0.424 6.723284e+00 -6.446894e+00 8.535490e+00 # Hw SPCE
	+ 26 7 7 0.424 1.136260e+01 1.889066e+00 1.139662e+01 # Hw SPCE
	+ 27 7 8 -0.848 1.139079e+01 2.887233e+00 1.134306e+01 # Ow SPCE
	+ 28 7 7 0.424 1.110409e+01 3.180307e+00 1.043096e+01 # Hw SPCE
	+ 29 8 7 0.424 -1.015598e+01 -1.139692e+01 1.112429e+01 # Hw SPCE
	+ 30 8 8 -0.848 -9.179512e+00 -1.141638e+01 1.133908e+01 # Ow SPCE
	+ 31 8 7 0.424 -8.841779e+00 -1.048060e+01 1.144030e+01 # Hw SPCE
	+ 32 9 7 0.424 6.077890e+00 1.039195e+01 -4.561198e+00 # Hw SPCE
	+ 33 9 8 -0.848 5.813886e+00 1.128495e+01 -4.925685e+00 # Ow SPCE
	+ 34 9 7 0.424 4.824419e+00 1.140100e+01 -4.839158e+00 # Hw SPCE
	+ 35 10 7 0.424 -9.295744e+00 6.199774e+00 1.042502e+01 # Hw SPCE
	+ 36 10 8 -0.848 -9.521061e+00 6.606010e+00 1.131058e+01 # Ow SPCE
	+ 37 10 7 0.424 -9.051689e+00 7.484098e+00 1.140358e+01 # Hw SPCE
	+ 38 11 7 0.424 -1.140469e+01 -6.557267e+00 3.001760e+00 # Hw SPCE
	+ 39 11 8 -0.848 -1.104366e+01 -7.040092e+00 2.203924e+00 # Ow SPCE
	+ 40 11 7 0.424 -1.140276e+01 -7.973260e+00 2.188381e+00 # Hw SPCE
	+ 41 12 7 0.424 -8.171279e+00 9.630388e+00 6.130270e-01 # Hw SPCE
	+ 42 12 8 -0.848 -7.467745e+00 9.909738e+00 -4.042800e-02 # Ow SPCE
	+ 43 12 7 0.424 -7.634997e+00 9.465392e+00 -9.205320e-01 # Hw SPCE
	+ 44 13 7 0.424 -7.753893e+00 -4.536483e+00 1.135585e+01 # Hw SPCE
	+ 45 13 8 -0.848 -7.322808e+00 -3.650743e+00 1.118371e+01 # Ow SPCE
	+ 46 13 7 0.424 -7.968757e+00 -2.918268e+00 1.139872e+01 # Hw SPCE
	+ 47 14 7 0.424 -1.139340e+01 2.901519e+00 3.944157e+00 # Hw SPCE
	+ 48 14 8 -0.848 -1.140883e+01 3.580952e+00 4.677732e+00 # Ow SPCE
	+ 49 14 7 0.424 -1.095432e+01 4.416149e+00 4.368101e+00 # Hw SPCE
	+ 50 15 7 0.424 -1.060172e+00 -8.663487e+00 1.140143e+01 # Hw SPCE
	+ 51 15 8 -0.848 -1.277170e-01 -8.302859e+00 1.137963e+01 # Ow SPCE
	+ 52 15 7 0.424 1.292730e-01 -8.100196e+00 1.043471e+01 # Hw SPCE
	+ 53 16 7 0.424 -1.039741e+01 -9.514386e+00 8.140909e+00 # Hw SPCE
	+ 54 16 8 -0.848 -9.559531e+00 -9.536869e+00 8.686301e+00 # Ow SPCE
	+ 55 16 7 0.424 -8.881333e+00 -1.011429e+01 8.231735e+00 # Hw SPCE
	+ 56 17 7 0.424 -1.082045e+01 5.194641e+00 -3.280468e+00 # Hw SPCE
	+ 57 17 8 -0.848 -1.140033e+01 5.493481e+00 -4.038380e+00 # Ow SPCE
	+ 58 17 7 0.424 -1.140042e+01 4.794630e+00 -4.753647e+00 # Hw SPCE
	+ 59 18 7 0.424 -2.464201e+00 -8.615110e+00 -8.501261e+00 # Hw SPCE
	+ 60 18 8 -0.848 -2.314540e+00 -7.641744e+00 -8.674932e+00 # Ow SPCE
	+ 61 18 7 0.424 -1.336026e+00 -7.470162e+00 -8.789255e+00 # Hw SPCE
	+ 62 19 7 0.424 -7.285092e+00 8.231895e+00 3.382335e+00 # Hw SPCE
	+ 63 19 8 -0.848 -6.719114e+00 8.591390e+00 4.124246e+00 # Ow SPCE
	+ 64 19 7 0.424 -7.251933e+00 8.611495e+00 4.970236e+00 # Hw SPCE
	+ 65 20 7 0.424 -2.314652e+00 8.682530e-01 8.807110e+00 # Hw SPCE
	+ 66 20 8 -0.848 -1.678283e+00 1.638618e+00 8.767445e+00 # Ow SPCE
	+ 67 20 7 0.424 -8.159090e-01 1.381364e+00 9.203485e+00 # Hw SPCE
	+ 68 21 7 0.424 8.780793e+00 -7.190200e-02 -8.139448e+00 # Hw SPCE
	+ 69 21 8 -0.848 8.926126e+00 -6.487440e-01 -8.943271e+00 # Ow SPCE
	+ 70 21 7 0.424 8.050211e+00 -1.023041e+00 -9.247695e+00 # Hw SPCE
	+ 71 22 7 0.424 -6.329076e+00 -1.130284e+01 1.002305e+01 # Hw SPCE
	+ 72 22 8 -0.848 -5.782074e+00 -1.046909e+01 9.947868e+00 # Ow SPCE
	+ 73 22 7 0.424 -6.388401e+00 -9.674621e+00 9.913471e+00 # Hw SPCE
	+ 74 23 7 0.424 6.674662e+00 7.369265e+00 -7.360173e+00 # Hw SPCE
	+ 75 23 8 -0.848 6.960104e+00 6.850787e+00 -6.554132e+00 # Ow SPCE
	+ 76 23 7 0.424 7.306048e+00 5.956600e+00 -6.838299e+00 # Hw SPCE
	+ 77 24 7 0.424 1.092709e+01 -4.811875e+00 1.140017e+01 # Hw SPCE
	+ 78 24 8 -0.848 9.992008e+00 -4.726897e+00 1.105609e+01 # Ow SPCE
	+ 79 24 7 0.424 9.440930e+00 -5.488583e+00 1.139689e+01 # Hw SPCE
	+ 80 25 7 0.424 1.051569e+01 -1.146856e+01 -3.224726e+00 # Hw SPCE
	+ 81 25 8 -0.848 1.142616e+01 -1.128896e+01 -2.852194e+00 # Ow SPCE
	+ 82 25 7 0.424 1.140881e+01 -1.140503e+01 -1.859105e+00 # Hw SPCE
	+ 83 26 7 0.424 5.013307e+00 1.370324e+00 9.728877e+00 # Hw SPCE
	+ 84 26 8 -0.848 5.290696e+00 4.095700e-01 9.726119e+00 # Ow SPCE
	+ 85 26 7 0.424 6.288671e+00 3.508470e-01 9.701674e+00 # Hw SPCE
	+ 86 27 7 0.424 -1.405146e+00 -9.760930e-01 6.362424e+00 # Hw SPCE
	+ 87 27 8 -0.848 -1.159065e+00 -1.711439e+00 6.993859e+00 # Ow SPCE
	+ 88 27 7 0.424 -1.965653e+00 -1.984414e+00 7.518169e+00 # Hw SPCE
	+ 89 28 7 0.424 -1.795257e+00 8.732087e+00 6.384418e+00 # Hw SPCE
	+ 90 28 8 -0.848 -1.552382e+00 8.418233e+00 5.466536e+00 # Ow SPCE
	+ 91 28 7 0.424 -2.271621e+00 8.680814e+00 4.823305e+00 # Hw SPCE
	+ 92 29 7 0.424 -4.486562e+00 8.872671e+00 -4.119516e+00 # Hw SPCE
	+ 93 29 8 -0.848 -5.482064e+00 8.818732e+00 -4.197400e+00 # Ow SPCE
	+ 94 29 7 0.424 -5.853896e+00 8.347230e+00 -3.397758e+00 # Hw SPCE
	+ 95 30 7 0.424 8.438139e+00 -7.475445e+00 3.182280e+00 # Hw SPCE
	+ 96 30 8 -0.848 8.011997e+00 -8.155102e+00 2.585230e+00 # Ow SPCE
	+ 97 30 7 0.424 8.576514e+00 -8.980233e+00 2.563336e+00 # Hw SPCE
	+ 98 31 7 0.424 1.740308e+00 -1.077866e+01 -1.140295e+01 # Hw SPCE
	+ 99 31 8 -0.848 1.305169e+00 -9.878395e+00 -1.141643e+01 # Ow SPCE
	+ 100 31 7 0.424 2.007449e+00 -9.168013e+00 -1.136994e+01 # Hw SPCE
	+ 101 32 7 0.424 -5.331565e+00 6.966858e+00 1.490354e+00 # Hw SPCE
	+ 102 32 8 -0.848 -5.759340e+00 7.456487e+00 7.305690e-01 # Ow SPCE
	+ 103 32 7 0.424 -5.817183e+00 6.852829e+00 -6.457300e-02 # Hw SPCE
	+ 104 33 7 0.424 -1.139751e+01 -1.876761e+00 -2.426850e-01 # Hw SPCE
	+ 105 33 8 -0.848 -1.082253e+01 -1.370631e+00 4.001490e-01 # Ow SPCE
	+ 106 33 7 0.424 -1.140074e+01 -9.138340e-01 1.076173e+00 # Hw SPCE
	+ 107 34 7 0.424 -4.475513e+00 5.456767e+00 1.138509e+01 # Hw SPCE
	+ 108 34 8 -0.848 -5.172396e+00 6.173782e+00 1.140072e+01 # Ow SPCE
	+ 109 34 7 0.424 -5.596201e+00 6.246421e+00 1.049789e+01 # Hw SPCE
	+ 110 35 7 0.424 4.880282e+00 -5.157470e-01 -3.577670e-01 # Hw SPCE
	+ 111 35 8 -0.848 5.323972e+00 -1.630660e-01 -1.181633e+00 # Ow SPCE
	+ 112 35 7 0.424 5.966166e+00 -8.447610e-01 -1.532174e+00 # Hw SPCE
	+ 113 36 7 0.424 1.822236e+00 -5.522966e+00 -5.230312e+00 # Hw SPCE
	+ 114 36 8 -0.848 1.335604e+00 -6.395615e+00 -5.271195e+00 # Ow SPCE
	+ 115 36 7 0.424 1.969849e+00 -7.140892e+00 -5.065536e+00 # Hw SPCE
	+ 116 37 7 0.424 5.918430e+00 -1.333435e+00 7.247587e+00 # Hw SPCE
	+ 117 37 8 -0.848 6.392487e+00 -1.358371e+00 6.367445e+00 # Ow SPCE
	+ 118 37 7 0.424 6.513981e+00 -4.257130e-01 6.027757e+00 # Hw SPCE
	+ 119 38 7 0.424 2.622830e-01 2.966051e+00 5.043658e+00 # Hw SPCE
	+ 120 38 8 -0.848 4.483850e-01 2.172986e+00 5.623670e+00 # Ow SPCE
	+ 121 38 7 0.424 1.410884e+00 2.176946e+00 5.894926e+00 # Hw SPCE
	+ 122 39 7 0.424 -2.061820e-01 1.134935e+01 8.296572e+00 # Hw SPCE
	+ 123 39 8 -0.848 -3.037270e-01 1.036110e+01 8.414233e+00 # Ow SPCE
	+ 124 39 7 0.424 6.015880e-01 9.944037e+00 8.494625e+00 # Hw SPCE
	+ 125 40 7 0.424 6.605634e+00 3.283242e+00 1.140311e+01 # Hw SPCE
	+ 126 40 8 -0.848 7.327993e+00 2.591724e+00 1.140333e+01 # Ow SPCE
	+ 127 40 7 0.424 8.220739e+00 3.042284e+00 1.140376e+01 # Hw SPCE
	+ 128 41 7 0.424 -1.130930e+01 8.870904e+00 9.997015e+00 # Hw SPCE
	+ 129 41 8 -0.848 -1.140688e+01 9.755098e+00 1.045383e+01 # Ow SPCE
	+ 130 41 7 0.424 -1.109940e+01 9.676084e+00 1.140210e+01 # Hw SPCE
	+ 131 42 7 0.424 -1.115272e+01 1.100712e+01 -4.864632e+00 # Hw SPCE
	+ 132 42 8 -0.848 -1.141559e+01 1.134117e+01 -5.769786e+00 # Ow SPCE
	+ 133 42 7 0.424 -1.060104e+01 1.142436e+01 -6.343887e+00 # Hw SPCE
	+ 134 43 7 0.424 -2.932548e+00 8.308430e+00 2.003450e-01 # Hw SPCE
	+ 135 43 8 -0.848 -3.248567e+00 8.656108e+00 -6.824080e-01 # Ow SPCE
	+ 136 43 7 0.424 -3.310091e+00 7.901165e+00 -1.335306e+00 # Hw SPCE
	+ 137 44 7 0.424 1.681016e+00 -5.562530e-01 -1.084690e-01 # Hw SPCE
	+ 138 44 8 -0.848 1.088702e+00 2.410750e-01 7.433000e-03 # Ow SPCE
	+ 139 44 7 0.424 5.643790e-01 1.465910e-01 8.536940e-01 # Hw SPCE
	+ 140 45 7 0.424 9.329970e-01 -1.451344e+00 -3.324401e+00 # Hw SPCE
	+ 141 45 8 -0.848 6.172180e-01 -2.398890e+00 -3.275000e+00 # Ow SPCE
	+ 142 45 7 0.424 8.237760e-01 -2.864361e+00 -4.135622e+00 # Hw SPCE
	+ 143 46 7 0.424 9.203513e+00 -7.976756e+00 7.198379e+00 # Hw SPCE
	+ 144 46 8 -0.848 9.373471e+00 -8.787157e+00 6.637697e+00 # Ow SPCE
	+ 145 46 7 0.424 1.003975e+01 -8.566009e+00 5.925544e+00 # Hw SPCE
	+ 146 47 7 0.424 1.140101e+01 -8.508140e-01 2.059205e+00 # Hw SPCE
	+ 147 47 8 -0.848 1.084309e+01 -4.282700e-02 1.869781e+00 # Ow SPCE
	+ 148 47 7 0.424 1.140125e+01 6.470310e-01 1.408754e+00 # Hw SPCE
	+ 149 48 7 0.424 -1.522496e+00 3.411953e+00 -1.050807e+01 # Hw SPCE
	+ 150 48 8 -0.848 -2.110269e+00 3.657653e+00 -9.737260e+00 # Ow SPCE
	+ 151 48 7 0.424 -2.445209e+00 2.825635e+00 -9.295038e+00 # Hw SPCE
	+ 152 49 7 0.424 1.123609e+01 9.913666e+00 -1.119003e+01 # Hw SPCE
	+ 153 49 8 -0.848 1.140162e+01 8.946238e+00 -1.138157e+01 # Ow SPCE
	+ 154 49 7 0.424 1.052985e+01 8.456790e+00 -1.140301e+01 # Hw SPCE
	+ 155 50 7 0.424 8.253592e+00 -4.211863e+00 -3.738542e+00 # Hw SPCE
	+ 156 50 8 -0.848 8.344063e+00 -3.904052e+00 -4.685678e+00 # Ow SPCE
	+ 157 50 7 0.424 8.498441e+00 -2.916172e+00 -4.701796e+00 # Hw SPCE
	+ 158 51 7 0.424 -1.687400e+00 1.140322e+01 3.709497e+00 # Hw SPCE
	+ 159 51 8 -0.848 -8.525190e-01 1.131492e+01 4.252799e+00 # Ow SPCE
	+ 160 51 7 0.424 -1.075753e+00 1.140272e+01 5.223602e+00 # Hw SPCE
	+ 161 52 7 0.424 -2.522647e+00 -1.055825e+01 3.686360e+00 # Hw SPCE
	+ 162 52 8 -0.848 -2.841774e+00 -9.630947e+00 3.490760e+00 # Ow SPCE
	+ 163 52 7 0.424 -2.871980e+00 -9.490650e+00 2.501112e+00 # Hw SPCE
	+ 164 53 7 0.424 8.628265e+00 -3.491343e+00 -7.643446e+00 # Hw SPCE
	+ 165 53 8 -0.848 9.272438e+00 -4.067126e+00 -8.146948e+00 # Ow SPCE
	+ 166 53 7 0.424 8.781191e+00 -4.833290e+00 -8.561278e+00 # Hw SPCE
	+ 167 54 7 0.424 5.885819e+00 -6.066228e+00 2.247745e+00 # Hw SPCE
	+ 168 54 8 -0.848 5.111465e+00 -5.567125e+00 2.636683e+00 # Ow SPCE
	+ 169 54 7 0.424 4.332811e+00 -6.186341e+00 2.738015e+00 # Hw SPCE
	+ 170 55 7 0.424 1.011345e+01 8.909319e+00 -8.844580e-01 # Hw SPCE
	+ 171 55 8 -0.848 9.365055e+00 8.929655e+00 -2.215100e-01 # Ow SPCE
	+ 172 55 7 0.424 9.044076e+00 7.997771e+00 -5.249800e-02 # Hw SPCE
	+ 173 56 7 0.424 -5.480493e+00 9.095182e+00 8.482681e+00 # Hw SPCE
	+ 174 56 8 -0.848 -4.841425e+00 8.326103e+00 8.472243e+00 # Ow SPCE
	+ 175 56 7 0.424 -3.903889e+00 8.671156e+00 8.516575e+00 # Hw SPCE
	+ 176 57 7 0.424 -1.128323e+01 -6.560067e+00 -1.165832e+00 # Hw SPCE
	+ 177 57 8 -0.848 -1.142291e+01 -5.819706e+00 -5.082950e-01 # Ow SPCE
	+ 178 57 7 0.424 -1.073411e+01 -5.109660e+00 -6.545480e-01 # Hw SPCE
	+ 179 58 7 0.424 -5.626520e+00 -1.062609e+01 3.994191e+00 # Hw SPCE
	+ 180 58 8 -0.848 -6.136604e+00 -1.140745e+01 4.353758e+00 # Ow SPCE
	+ 181 58 7 0.424 -6.966622e+00 -1.108332e+01 4.807637e+00 # Hw SPCE
	+ 182 59 7 0.424 9.268992e+00 4.327242e+00 -8.603075e+00 # Hw SPCE
	+ 183 59 8 -0.848 9.101045e+00 3.701130e+00 -9.364507e+00 # Ow SPCE
	+ 184 59 7 0.424 8.859947e+00 2.798827e+00 -9.007126e+00 # Hw SPCE
	+ 185 60 7 0.424 2.127626e+00 5.194270e-01 -1.140003e+01 # Hw SPCE
	+ 186 60 8 -0.848 1.407401e+00 1.211074e+00 -1.134617e+01 # Ow SPCE
	+ 187 60 7 0.424 5.584640e-01 7.846580e-01 -1.103396e+01 # Hw SPCE
	+ 188 61 7 0.424 -4.029687e+00 1.143868e+01 9.664183e+00 # Hw SPCE
	+ 189 61 8 -0.848 -3.042501e+00 1.136324e+01 9.523566e+00 # Ow SPCE
	+ 190 61 7 0.424 -2.647565e+00 1.078392e+01 1.023660e+01 # Hw SPCE
	+ 191 62 7 0.424 4.304507e+00 8.034891e+00 8.643466e+00 # Hw SPCE
	+ 192 62 8 -0.848 3.972813e+00 8.975847e+00 8.575783e+00 # Ow SPCE
	+ 193 62 7 0.424 4.751680e+00 9.601802e+00 8.536455e+00 # Hw SPCE
	+ 194 63 7 0.424 6.885458e+00 -3.917752e+00 1.139871e+01 # Hw SPCE
	+ 195 63 8 -0.848 6.414800e+00 -3.035533e+00 1.138563e+01 # Ow SPCE
	+ 196 63 7 0.424 6.362237e+00 -2.699703e+00 1.044518e+01 # Hw SPCE
	+ 197 64 7 0.424 8.867224e+00 1.625983e+00 1.367050e-01 # Hw SPCE
	+ 198 64 8 -0.848 7.952155e+00 1.226596e+00 1.927230e-01 # Ow SPCE
	+ 199 64 7 0.424 7.982003e+00 4.031120e-01 7.592760e-01 # Hw SPCE
	+ 200 65 7 0.424 2.324743e+00 4.021936e+00 -3.029916e+00 # Hw SPCE
	+ 201 65 8 -0.848 1.656121e+00 4.764557e+00 -3.068098e+00 # Ow SPCE
	+ 202 65 7 0.424 2.075386e+00 5.569268e+00 -3.488402e+00 # Hw SPCE
	+ 203 66 7 0.424 -1.402256e+00 5.640411e+00 8.590696e+00 # Hw SPCE
	+ 204 66 8 -0.848 -7.926830e-01 4.946308e+00 8.207758e+00 # Ow SPCE
	+ 205 66 7 0.424 -9.475130e-01 4.873703e+00 7.222488e+00 # Hw SPCE
	+ 206 67 7 0.424 -8.597534e+00 -7.929908e+00 -5.625810e-01 # Hw SPCE
	+ 207 67 8 -0.848 -8.372057e+00 -6.955660e+00 -5.625730e-01 # Ow SPCE
	+ 208 67 7 0.424 -7.454531e+00 -6.825890e+00 -1.866650e-01 # Hw SPCE
	+ 209 68 7 0.424 4.567280e+00 6.844150e+00 -1.139738e+01 # Hw SPCE
	+ 210 68 8 -0.848 5.256024e+00 7.569011e+00 -1.141175e+01 # Ow SPCE
	+ 211 68 7 0.424 4.836267e+00 8.433183e+00 -1.113424e+01 # Hw SPCE
	+ 212 69 7 0.424 -8.667572e+00 -6.681391e+00 8.899998e+00 # Hw SPCE
	+ 213 69 8 -0.848 -8.530187e+00 -6.506196e+00 7.925097e+00 # Ow SPCE
	+ 214 69 7 0.424 -7.999981e+00 -7.253035e+00 7.523708e+00 # Hw SPCE
	+ 215 70 7 0.424 7.712053e+00 1.048791e+00 -3.069743e+00 # Hw SPCE
	+ 216 70 8 -0.848 7.563298e+00 2.037511e+00 -3.052328e+00 # Ow SPCE
	+ 217 70 7 0.424 8.445827e+00 2.506902e+00 -3.023749e+00 # Hw SPCE
	+ 218 71 7 0.424 4.614923e+00 4.784169e+00 4.245230e+00 # Hw SPCE
	+ 219 71 8 -0.848 3.857855e+00 4.234323e+00 4.598101e+00 # Ow SPCE
	+ 220 71 7 0.424 3.038032e+00 4.802515e+00 4.669145e+00 # Hw SPCE
	+ 221 72 7 0.424 2.759807e+00 3.839930e+00 1.140708e+01 # Hw SPCE
	+ 222 72 8 -0.848 2.282866e+00 4.717707e+00 1.136198e+01 # Ow SPCE
	+ 223 72 7 0.424 1.295319e+00 4.560515e+00 1.135554e+01 # Hw SPCE
	+ 224 73 7 0.424 8.833846e+00 -1.672900e+00 -1.231694e+00 # Hw SPCE
	+ 225 73 8 -0.848 9.396582e+00 -9.057420e-01 -1.539582e+00 # Ow SPCE
	+ 226 73 7 0.424 1.020332e+01 -8.279420e-01 -9.538140e-01 # Hw SPCE
	+ 227 74 7 0.424 -8.809018e+00 6.782993e+00 -2.694100e-01 # Hw SPCE
	+ 228 74 8 -0.848 -8.673015e+00 5.964389e+00 2.886140e-01 # Ow SPCE
	+ 229 74 7 0.424 -8.453168e+00 6.233030e+00 1.226430e+00 # Hw SPCE
	+ 230 75 7 0.424 6.665777e+00 -1.140461e+01 -1.564886e+00 # Hw SPCE
	+ 231 75 8 -0.848 6.705476e+00 -1.126958e+01 -2.554933e+00 # Ow SPCE
	+ 232 75 7 0.424 5.791796e+00 -1.138652e+01 -2.944181e+00 # Hw SPCE
	+ 233 76 7 0.424 3.582879e+00 -4.117618e+00 6.727900e-02 # Hw SPCE
	+ 234 76 8 -0.848 3.393551e+00 -3.484526e+00 -6.832870e-01 # Ow SPCE
	+ 235 76 7 0.424 2.433213e+00 -3.562594e+00 -9.509750e-01 # Hw SPCE
	+ 236 77 7 0.424 -4.729555e+00 1.048442e+01 5.514249e+00 # Hw SPCE
	+ 237 77 8 -0.848 -4.260954e+00 1.134497e+01 5.713904e+00 # Ow SPCE
	+ 238 77 7 0.424 -3.959848e+00 1.134709e+01 6.667492e+00 # Hw SPCE
	+ 239 78 7 0.424 2.521543e+00 -2.393932e+00 2.528460e+00 # Hw SPCE
	+ 240 78 8 -0.848 1.526142e+00 -2.484391e+00 2.559965e+00 # Ow SPCE
	+ 241 78 7 0.424 1.237752e+00 -3.212317e+00 1.937909e+00 # Hw SPCE
	+ 242 79 7 0.424 1.140097e+01 1.860399e+00 -7.243372e+00 # Hw SPCE
	+ 243 79 8 -0.848 1.084741e+01 2.548720e+00 -6.774552e+00 # Ow SPCE
	+ 244 79 7 0.424 1.140019e+01 3.000624e+00 -6.074393e+00 # Hw SPCE
	+ 245 80 7 0.424 -1.139928e+01 5.142933e+00 1.309217e+00 # Hw SPCE
	+ 246 80 8 -0.848 -1.138251e+01 5.984825e+00 1.848603e+00 # Ow SPCE
	+ 247 80 7 0.424 -1.140353e+01 6.774225e+00 1.235083e+00 # Hw SPCE
	+ 248 81 7 0.424 2.205056e+00 1.140821e+01 5.162945e+00 # Hw SPCE
	+ 249 81 8 -0.848 1.857558e+00 1.120005e+01 6.077228e+00 # Ow SPCE
	+ 250 81 7 0.424 2.563632e+00 1.140167e+01 6.756057e+00 # Hw SPCE
	+ 251 82 7 0.424 -1.007522e+01 7.389570e-01 1.140391e+01 # Hw SPCE
	+ 252 82 8 -0.848 -9.347609e+00 5.309000e-02 1.139111e+01 # Ow SPCE
	+ 253 82 7 0.424 -8.458402e+00 5.105570e-01 1.138520e+01 # Hw SPCE
	+ 254 83 7 0.424 -4.811108e+00 1.137182e+01 -7.142792e+00 # Hw SPCE
	+ 255 83 8 -0.848 -4.635756e+00 1.055720e+01 -7.695654e+00 # Ow SPCE
	+ 256 83 7 0.424 -4.418556e+00 9.787429e+00 -7.095429e+00 # Hw SPCE
	+ 257 84 7 0.424 5.821749e+00 -8.213888e+00 -3.627594e+00 # Hw SPCE
	+ 258 84 8 -0.848 6.219210e+00 -7.370034e+00 -3.267129e+00 # Ow SPCE
	+ 259 84 7 0.424 6.486292e+00 -6.776530e+00 -4.026352e+00 # Hw SPCE
	+ 260 85 7 0.424 5.845073e+00 -1.330315e+00 3.059232e+00 # Hw SPCE
	+ 261 85 8 -0.848 6.241015e+00 -1.811623e+00 2.277201e+00 # Ow SPCE
	+ 262 85 7 0.424 5.721905e+00 -2.648427e+00 2.103180e+00 # Hw SPCE
	+ 263 86 7 0.424 -1.140428e+01 1.072535e+01 6.264295e+00 # Hw SPCE
	+ 264 86 8 -0.848 -1.134871e+01 1.027187e+01 7.153832e+00 # Ow SPCE
	+ 265 86 7 0.424 -1.140064e+01 9.281335e+00 7.026820e+00 # Hw SPCE
	+ 266 87 7 0.424 -8.963015e+00 1.140073e+01 -9.124340e+00 # Hw SPCE
	+ 267 87 8 -0.848 -8.355510e+00 1.135698e+01 -8.331230e+00 # Ow SPCE
	+ 268 87 7 0.424 -7.407534e+00 1.128411e+01 -8.641118e+00 # Hw SPCE
	+ 269 88 7 0.424 8.656283e+00 1.140107e+01 -3.406851e+00 # Hw SPCE
	+ 270 88 8 -0.848 8.556863e+00 1.084631e+01 -2.580803e+00 # Ow SPCE
	+ 271 88 7 0.424 8.724941e+00 1.141467e+01 -1.775371e+00 # Hw SPCE
	+ 272 89 7 0.424 -3.040238e+00 -8.700325e+00 8.907008e+00 # Hw SPCE
	+ 273 89 8 -0.848 -2.482889e+00 -7.870406e+00 8.882605e+00 # Ow SPCE
	+ 274 89 7 0.424 -3.079790e+00 -7.068118e+00 8.876030e+00 # Hw SPCE
	+ 275 90 7 0.424 -1.566746e+00 -1.140712e+01 -4.791644e+00 # Hw SPCE
	+ 276 90 8 -0.848 -1.005382e+00 -1.137747e+01 -5.618681e+00 # Ow SPCE
	+ 277 90 7 0.424 -3.806400e-02 -1.139573e+01 -5.365774e+00 # Hw SPCE
	+ 278 91 7 0.424 -3.797317e+00 4.732039e+00 -1.368283e+00 # Hw SPCE
	+ 279 91 8 -0.848 -3.907260e+00 4.563005e+00 -3.888240e-01 # Ow SPCE
	+ 280 91 7 0.424 -3.141308e+00 4.971155e+00 1.078950e-01 # Hw SPCE
	+ 281 92 7 0.424 -1.835789e+00 -8.223190e+00 -2.467070e-01 # Hw SPCE
	+ 282 92 8 -0.848 -1.623631e+00 -7.339584e+00 1.707010e-01 # Ow SPCE
	+ 283 92 7 0.424 -2.295669e+00 -6.660981e+00 -1.257170e-01 # Hw SPCE
	+ 284 93 7 0.424 -1.140073e+01 -7.908500e+00 5.815195e+00 # Hw SPCE
	+ 285 93 8 -0.848 -1.044465e+01 -7.710900e+00 5.598681e+00 # Ow SPCE
	+ 286 93 7 0.424 -1.004938e+01 -8.482566e+00 5.100394e+00 # Hw SPCE
	+ 287 94 7 0.424 2.881389e+00 8.545725e+00 4.574339e+00 # Hw SPCE
	+ 288 94 8 -0.848 3.850588e+00 8.782446e+00 4.642277e+00 # Ow SPCE
	+ 289 94 7 0.424 4.055764e+00 9.083140e+00 5.573666e+00 # Hw SPCE
	+ 290 95 7 0.424 -9.178860e-01 -1.148766e+01 -1.020884e+01 # Hw SPCE
	+ 291 95 8 -0.848 -5.486310e-01 -1.115568e+01 -9.340828e+00 # Ow SPCE
	+ 292 95 7 0.424 -1.205316e+00 -1.133595e+01 -8.608526e+00 # Hw SPCE
	+ 293 96 7 0.424 1.103847e+01 1.140077e+01 -8.510043e+00 # Hw SPCE
	+ 294 96 8 -0.848 1.140134e+01 1.085673e+01 -7.753505e+00 # Ow SPCE
	+ 295 96 7 0.424 1.138455e+01 1.140006e+01 -6.914156e+00 # Hw SPCE
	+ 296 97 7 0.424 -1.139547e+01 4.502368e+00 7.532421e+00 # Hw SPCE
	+ 297 97 8 -0.848 -1.113358e+01 5.465440e+00 7.469939e+00 # Ow SPCE
	+ 298 97 7 0.424 -1.140353e+01 5.939324e+00 8.308126e+00 # Hw SPCE
	+ 299 98 7 0.424 -2.183756e+00 -5.940906e+00 3.018787e+00 # Hw SPCE
	+ 300 98 8 -0.848 -1.349890e+00 -5.389021e+00 3.028333e+00 # Ow SPCE
	+ 301 98 7 0.424 -1.592355e+00 -4.418983e+00 3.043747e+00 # Hw SPCE
	+ 302 99 7 0.424 9.774563e+00 -1.140180e+01 3.867108e+00 # Hw SPCE
	+ 303 99 8 -0.848 1.058926e+01 -1.082407e+01 3.817166e+00 # Ow SPCE
	+ 304 99 7 0.424 1.140559e+01 -1.140088e+01 3.787381e+00 # Hw SPCE
	+ 305 100 7 0.424 8.791055e+00 1.372933e+00 8.289670e+00 # Hw SPCE
	+ 306 100 8 -0.848 9.287917e+00 1.657169e+00 7.469707e+00 # Ow SPCE
	+ 307 100 7 0.424 8.713140e+00 1.511580e+00 6.664453e+00 # Hw SPCE
	+ 308 101 7 0.424 5.758939e+00 1.026390e+01 1.104060e+00 # Hw SPCE
	+ 309 101 8 -0.848 6.746519e+00 1.019001e+01 9.654050e-01 # Ow SPCE
	+ 310 101 7 0.424 7.139818e+00 1.110498e+01 8.752020e-01 # Hw SPCE
	+ 311 102 7 0.424 7.185604e+00 2.069223e+00 -1.138678e+01 # Hw SPCE
	+ 312 102 8 -0.848 7.449024e+00 1.104568e+00 -1.139390e+01 # Ow SPCE
	+ 313 102 7 0.424 8.446336e+00 1.031409e+00 -1.139777e+01 # Hw SPCE
	+ 314 103 7 0.424 -6.759130e-01 -8.544124e+00 -4.691232e+00 # Hw SPCE
	+ 315 103 8 -0.848 -1.417256e+00 -7.880582e+00 -4.791848e+00 # Ow SPCE
	+ 316 103 7 0.424 -1.597149e+00 -7.726565e+00 -5.763401e+00 # Hw SPCE
	+ 317 104 7 0.424 -1.140036e+01 1.140069e+01 1.540258e+00 # Hw SPCE
	+ 318 104 8 -0.848 -1.083534e+01 1.057893e+01 1.614184e+00 # Ow SPCE
	+ 319 104 7 0.424 -1.140026e+01 9.770179e+00 1.450516e+00 # Hw SPCE
	+ 320 105 7 0.424 -5.237003e+00 1.140109e+01 -2.690652e+00 # Hw SPCE
	+ 321 105 8 -0.848 -5.432184e+00 1.134505e+01 -1.711487e+00 # Ow SPCE
	+ 322 105 7 0.424 -4.576238e+00 1.139979e+01 -1.197329e+00 # Hw SPCE
	+ 323 106 7 0.424 -3.841830e-01 1.127716e+01 -7.042278e+00 # Hw SPCE
	+ 324 106 8 -0.848 -1.026907e+00 1.141237e+01 -7.796348e+00 # Ow SPCE
	+ 325 106 7 0.424 -1.640860e+00 1.062530e+01 -7.856204e+00 # Hw SPCE
	+ 326 107 7 0.424 1.117275e+01 1.173540e+00 -1.015432e+01 # Hw SPCE
	+ 327 107 8 -0.848 1.140663e+01 2.105447e+00 -1.043153e+01 # Ow SPCE
	+ 328 107 7 0.424 1.119753e+01 2.226965e+00 -1.140184e+01 # Hw SPCE
	+ 329 108 7 0.424 -2.646819e+00 1.116672e+01 -5.076054e+00 # Hw SPCE
	+ 330 108 8 -0.848 -2.442868e+00 1.140035e+01 -4.125359e+00 # Ow SPCE
	+ 331 108 7 0.424 -1.452436e+00 1.140086e+01 -3.987361e+00 # Hw SPCE
	+ 332 109 7 0.424 -6.071565e+00 -8.368939e+00 -8.734051e+00 # Hw SPCE
	+ 333 109 8 -0.848 -5.360898e+00 -7.895971e+00 -8.213232e+00 # Ow SPCE
	+ 334 109 7 0.424 -5.350459e+00 -6.928517e+00 -8.466064e+00 # Hw SPCE
	+ 335 110 7 0.424 2.584912e+00 -4.964300e-02 8.360231e+00 # Hw SPCE
	+ 336 110 8 -0.848 1.603511e+00 -2.254820e-01 8.283202e+00 # Ow SPCE
	+ 337 110 7 0.424 1.355566e+00 -9.950070e-01 8.871720e+00 # Hw SPCE
	+ 338 111 7 0.424 3.019196e+00 4.265140e+00 8.449083e+00 # Hw SPCE
	+ 339 111 8 -0.848 2.676485e+00 3.325702e+00 8.451286e+00 # Ow SPCE
	+ 340 111 7 0.424 1.696369e+00 3.328917e+00 8.649686e+00 # Hw SPCE
	+ 341 112 7 0.424 -1.071597e+01 8.695324e+00 4.165901e+00 # Hw SPCE
	+ 342 112 8 -0.848 -1.085503e+01 7.712547e+00 4.287602e+00 # Ow SPCE
	+ 343 112 7 0.424 -9.969162e+00 7.248641e+00 4.292421e+00 # Hw SPCE
	+ 344 113 7 0.424 -2.646323e+00 6.489350e+00 2.809418e+00 # Hw SPCE
	+ 345 113 8 -0.848 -1.877108e+00 5.853213e+00 2.869732e+00 # Ow SPCE
	+ 346 113 7 0.424 -2.216095e+00 4.941263e+00 3.100890e+00 # Hw SPCE
	+ 347 114 7 0.424 1.283676e+00 -8.313519e+00 7.461920e+00 # Hw SPCE
	+ 348 114 8 -0.848 1.878248e+00 -7.916691e+00 6.762626e+00 # Ow SPCE
	+ 349 114 7 0.424 2.470819e+00 -7.228086e+00 7.180576e+00 # Hw SPCE
	+ 350 115 7 0.424 1.140220e+01 5.356861e+00 -7.393000e-02 # Hw SPCE
	+ 351 115 8 -0.848 1.139409e+01 6.212659e+00 -5.911770e-01 # Ow SPCE
	+ 352 115 7 0.424 1.135838e+01 6.010292e+00 -1.569836e+00 # Hw SPCE
	+ 353 116 7 0.424 -5.536243e+00 -3.070481e+00 -1.140277e+01 # Hw SPCE
	+ 354 116 8 -0.848 -5.211725e+00 -2.124602e+00 -1.140300e+01 # Ow SPCE
	+ 355 116 7 0.424 -5.995344e+00 -1.503368e+00 -1.139987e+01 # Hw SPCE
	+ 356 117 7 0.424 -4.976401e+00 1.139623e+01 2.564946e+00 # Hw SPCE
	+ 357 117 8 -0.848 -4.922723e+00 1.049027e+01 2.144993e+00 # Ow SPCE
	+ 358 117 7 0.424 -4.219421e+00 9.949906e+00 2.606915e+00 # Hw SPCE
	+ 359 118 7 0.424 -8.278508e+00 1.140044e+01 -4.101258e+00 # Hw SPCE
	+ 360 118 8 -0.848 -7.894705e+00 1.084514e+01 -4.839046e+00 # Ow SPCE
	+ 361 118 7 0.424 -7.197262e+00 1.137215e+01 -5.324668e+00 # Hw SPCE
	+ 362 119 7 0.424 -5.573152e+00 2.219964e+00 -1.139692e+01 # Hw SPCE
	+ 363 119 8 -0.848 -4.992604e+00 3.026214e+00 -1.128323e+01 # Ow SPCE
	+ 364 119 7 0.424 -5.547932e+00 3.794656e+00 -1.096526e+01 # Hw SPCE
	+ 365 120 7 0.424 1.139558e+01 3.074441e+00 -2.756693e+00 # Hw SPCE
	+ 366 120 8 -0.848 1.118460e+01 2.786449e+00 -1.822590e+00 # Ow SPCE
	+ 367 120 7 0.424 1.139889e+01 1.815431e+00 -1.716737e+00 # Hw SPCE
	+ 368 121 7 0.424 -1.104613e+01 -7.382193e+00 -4.768919e+00 # Hw SPCE
	+ 369 121 8 -0.848 -1.140968e+01 -6.499420e+00 -4.471349e+00 # Ow SPCE
	+ 370 121 7 0.424 -1.068108e+01 -5.967071e+00 -4.040365e+00 # Hw SPCE
	+ 371 122 7 0.424 2.827064e+00 -1.140152e+01 -1.255990e-01 # Hw SPCE
	+ 372 122 8 -0.848 3.564902e+00 -1.129575e+01 -7.922370e-01 # Ow SPCE
	+ 373 122 7 0.424 3.328604e+00 -1.057028e+01 -1.438657e+00 # Hw SPCE
	+ 374 123 7 0.424 1.035760e-01 8.373788e+00 -6.466630e+00 # Hw SPCE
	+ 375 123 8 -0.848 1.089575e+00 8.207037e+00 -6.466056e+00 # Ow SPCE
	+ 376 123 7 0.424 1.575435e+00 9.081067e+00 -6.462724e+00 # Hw SPCE
	+ 377 124 7 0.424 -7.505295e+00 -2.719410e-01 -9.066700e-02 # Hw SPCE
	+ 378 124 8 -0.848 -7.411891e+00 -1.100775e+00 4.609760e-01 # Ow SPCE
	+ 379 124 7 0.424 -6.527834e+00 -1.528574e+00 2.727450e-01 # Hw SPCE
	+ 380 125 7 0.424 3.068220e-01 -3.790022e+00 8.579349e+00 # Hw SPCE
	+ 381 125 8 -0.848 -2.148180e-01 -4.639512e+00 8.500234e+00 # Ow SPCE
	+ 382 125 7 0.424 4.149210e-01 -5.408054e+00 8.387215e+00 # Hw SPCE
	+ 383 126 7 0.424 -8.518890e-01 -1.045087e+01 7.842724e+00 # Hw SPCE
	+ 384 126 8 -0.848 -1.360750e+00 -1.125793e+01 7.543188e+00 # Ow SPCE
	+ 385 126 7 0.424 -1.773072e+00 -1.107938e+01 6.649818e+00 # Hw SPCE
	+ 386 127 7 0.424 -2.370952e+00 6.339937e+00 -8.430393e+00 # Hw SPCE
	+ 387 127 8 -0.848 -1.530509e+00 6.878325e+00 -8.491990e+00 # Ow SPCE
	+ 388 127 7 0.424 -1.744578e+00 7.792086e+00 -8.837266e+00 # Hw SPCE
	+ 389 128 7 0.424 1.140085e+01 -1.140059e+01 1.139990e+01 # Hw SPCE
	+ 390 128 8 -0.848 1.084014e+01 -1.057258e+01 1.139988e+01 # Ow SPCE
	+ 391 128 7 0.424 9.872586e+00 -1.082525e+01 1.139983e+01 # Hw SPCE
	+ 392 129 7 0.424 3.447798e+00 3.440664e+00 -1.132084e+01 # Hw SPCE
	+ 393 129 8 -0.848 3.036412e+00 4.294712e+00 -1.100247e+01 # Ow SPCE
	+ 394 129 7 0.424 2.123795e+00 4.393292e+00 -1.139922e+01 # Hw SPCE
	+ 395 130 7 0.424 -1.131972e+01 -1.016931e+01 -2.053470e-01 # Hw SPCE
	+ 396 130 8 -0.848 -1.140292e+01 -1.034768e+01 -1.185787e+00 # Ow SPCE
	+ 397 130 7 0.424 -1.119980e+01 -9.511428e+00 -1.695125e+00 # Hw SPCE
	+ 398 131 7 0.424 -8.571475e+00 8.973702e+00 -1.127116e+01 # Hw SPCE
	+ 399 131 8 -0.848 -8.529591e+00 8.190626e+00 -1.065064e+01 # Ow SPCE
	+ 400 131 7 0.424 -8.843154e+00 8.467868e+00 -9.742449e+00 # Hw SPCE
	+ 401 132 7 0.424 -7.354856e+00 1.731842e+00 -9.013785e+00 # Hw SPCE
	+ 402 132 8 -0.848 -8.148780e+00 2.192748e+00 -8.617235e+00 # Ow SPCE
	+ 403 132 7 0.424 -8.929717e+00 1.568145e+00 -8.614230e+00 # Hw SPCE
	+ 404 133 7 0.424 6.318644e+00 -8.508302e+00 5.035879e+00 # Hw SPCE
	+ 405 133 8 -0.848 5.754351e+00 -8.463802e+00 5.860253e+00 # Ow SPCE
	+ 406 133 7 0.424 4.811014e+00 -8.249070e+00 5.607260e+00 # Hw SPCE
	+ 407 134 7 0.424 4.833927e+00 -5.046849e+00 5.577195e+00 # Hw SPCE
	+ 408 134 8 -0.848 4.955537e+00 -4.063687e+00 5.713589e+00 # Ow SPCE
	+ 409 134 7 0.424 4.764954e+00 -3.582396e+00 4.857997e+00 # Hw SPCE
	+ 410 135 7 0.424 1.132612e+01 -1.108282e+01 6.930767e+00 # Hw SPCE
	+ 411 135 8 -0.848 1.139238e+01 -1.140009e+01 7.876786e+00 # Ow SPCE
	+ 412 135 7 0.424 1.048514e+01 -1.138657e+01 8.297193e+00 # Hw SPCE
	+ 413 136 7 0.424 -3.982647e+00 -1.140088e+01 -7.490385e+00 # Hw SPCE
	+ 414 136 8 -0.848 -4.493408e+00 -1.094876e+01 -8.221627e+00 # Ow SPCE
	+ 415 136 7 0.424 -5.445539e+00 -1.125375e+01 -8.200968e+00 # Hw SPCE
	+ 416 137 7 0.424 -3.332489e+00 -8.635742e+00 -1.140209e+01 # Hw SPCE
	+ 417 137 8 -0.848 -2.604033e+00 -9.320730e+00 -1.141402e+01 # Ow SPCE
	+ 418 137 7 0.424 -1.715378e+00 -8.862186e+00 -1.141942e+01 # Hw SPCE
	+ 419 138 7 0.424 -6.970407e+00 1.140411e+01 7.279794e+00 # Hw SPCE
	+ 420 138 8 -0.848 -7.694561e+00 1.101209e+01 6.712413e+00 # Ow SPCE
	+ 421 138 7 0.424 -8.575673e+00 1.140185e+01 6.980222e+00 # Hw SPCE
	+ 422 139 7 0.424 9.908737e+00 7.216077e+00 -7.637308e+00 # Hw SPCE
	+ 423 139 8 -0.848 1.055135e+01 7.980654e+00 -7.687021e+00 # Ow SPCE
	+ 424 139 7 0.424 1.139654e+01 7.737163e+00 -7.211248e+00 # Hw SPCE
	+ 425 140 7 0.424 -8.331791e+00 -1.019230e+01 -7.982181e+00 # Hw SPCE
	+ 426 140 8 -0.848 -8.439124e+00 -1.118592e+01 -8.016768e+00 # Ow SPCE
	+ 427 140 7 0.424 -9.390650e+00 -1.141130e+01 -8.226052e+00 # Hw SPCE
	+ 428 141 7 0.424 -8.546238e+00 -1.140920e+01 2.278304e+00 # Hw SPCE
	+ 429 141 8 -0.848 -9.360980e+00 -1.122084e+01 2.826681e+00 # Ow SPCE
	+ 430 141 7 0.424 -1.017920e+01 -1.140107e+01 2.280753e+00 # Hw SPCE
	+ 431 142 7 0.424 -7.737819e+00 1.139302e+01 3.737247e+00 # Hw SPCE
	+ 432 142 8 -0.848 -8.605399e+00 1.091689e+01 3.593701e+00 # Ow SPCE
	+ 433 142 7 0.424 -9.334726e+00 1.139962e+01 4.078525e+00 # Hw SPCE
	+ 434 143 7 0.424 -9.568661e+00 -1.497916e+00 8.833282e+00 # Hw SPCE
	+ 435 143 8 -0.848 -1.030372e+01 -1.046940e+00 8.327012e+00 # Ow SPCE
	+ 436 143 7 0.424 -1.100856e+01 -7.391940e-01 8.966144e+00 # Hw SPCE
	+ 437 144 7 0.424 -5.365165e+00 3.687853e+00 -7.796412e+00 # Hw SPCE
	+ 438 144 8 -0.848 -4.893599e+00 4.506049e+00 -8.125321e+00 # Ow SPCE
	+ 439 144 7 0.424 -5.554743e+00 5.246925e+00 -8.243603e+00 # Hw SPCE
	+ 440 145 7 0.424 -7.514444e+00 -1.140298e+01 -5.171239e+00 # Hw SPCE
	+ 441 145 8 -0.848 -6.633588e+00 -1.096237e+01 -4.998160e+00 # Ow SPCE
	+ 442 145 7 0.424 -6.188538e+00 -1.140207e+01 -4.218035e+00 # Hw SPCE
	+ 443 146 7 0.424 3.358604e+00 -9.679147e+00 2.795786e+00 # Hw SPCE
	+ 444 146 8 -0.848 3.273815e+00 -1.046969e+01 3.402295e+00 # Ow SPCE
	+ 445 146 7 0.424 3.103298e+00 -1.129086e+01 2.857680e+00 # Hw SPCE
	+ 446 147 7 0.424 -3.615770e+00 5.871663e+00 5.580603e+00 # Hw SPCE
	+ 447 147 8 -0.848 -4.042703e+00 6.504940e+00 6.226117e+00 # Ow SPCE
	+ 448 147 7 0.424 -4.662915e+00 7.115350e+00 5.733434e+00 # Hw SPCE
	+ 449 148 7 0.424 -1.139508e+01 1.085272e+00 -1.834611e+00 # Hw SPCE
	+ 450 148 8 -0.848 -1.130565e+01 2.069912e+00 -1.984569e+00 # Ow SPCE
	+ 451 148 7 0.424 -1.139771e+01 2.268171e+00 -2.960385e+00 # Hw SPCE
	+ 452 149 7 0.424 1.046636e+00 -7.626163e+00 3.510153e+00 # Hw SPCE
	+ 453 149 8 -0.848 1.188830e-01 -7.979151e+00 3.389018e+00 # Ow SPCE
	+ 454 149 7 0.424 -1.122020e-01 -8.578944e+00 4.155078e+00 # Hw SPCE
	+ 455 150 7 0.424 4.369640e-01 -1.044603e+01 1.420943e+00 # Hw SPCE
	+ 456 150 8 -0.848 1.147700e-01 -1.139123e+01 1.368081e+00 # Ow SPCE
	+ 457 150 7 0.424 -8.839710e-01 -1.140067e+01 1.318825e+00 # Hw SPCE
	+ 458 151 7 0.424 -3.374983e+00 5.819060e+00 -1.138932e+01 # Hw SPCE
	+ 459 151 8 -0.848 -2.743912e+00 6.594727e+00 -1.139882e+01 # Ow SPCE
	+ 460 151 7 0.424 -1.802347e+00 6.258216e+00 -1.141347e+01 # Hw SPCE
	+ 461 152 7 0.424 3.216545e+00 8.656630e-01 -3.254260e+00 # Hw SPCE
	+ 462 152 8 -0.848 3.776840e+00 1.066360e+00 -4.057872e+00 # Ow SPCE
	+ 463 152 7 0.424 4.490036e+00 1.722598e+00 -3.811494e+00 # Hw SPCE
	+ 464 153 7 0.424 -9.000061e+00 7.571897e+00 7.566441e+00 # Hw SPCE
	+ 465 153 8 -0.848 -8.025996e+00 7.681574e+00 7.764353e+00 # Ow SPCE
	+ 466 153 7 0.424 -7.631938e+00 6.793528e+00 8.001190e+00 # Hw SPCE
	+ 467 154 7 0.424 -1.140078e+01 -4.716466e+00 5.369717e+00 # Hw SPCE
	+ 468 154 8 -0.848 -1.082647e+01 -3.898272e+00 5.396622e+00 # Ow SPCE
	+ 469 154 7 0.424 -1.140193e+01 -3.091342e+00 5.529710e+00 # Hw SPCE
	+ 470 155 7 0.424 -8.888606e+00 -1.121521e+01 -1.140098e+01 # Hw SPCE
	+ 471 155 8 -0.848 -9.362375e+00 -1.040666e+01 -1.105199e+01 # Ow SPCE
	+ 472 155 7 0.424 -8.917318e+00 -9.582480e+00 -1.140221e+01 # Hw SPCE
	+ 473 156 7 0.424 -7.642900e+00 3.823882e+00 8.427046e+00 # Hw SPCE
	+ 474 156 8 -0.848 -8.638859e+00 3.734186e+00 8.431555e+00 # Ow SPCE
	+ 475 156 7 0.424 -8.887150e+00 2.784784e+00 8.623880e+00 # Hw SPCE
	+ 476 157 7 0.424 5.031678e+00 1.141447e+01 -1.140228e+01 # Hw SPCE
	+ 477 157 8 -0.848 5.848206e+00 1.136582e+01 -1.082703e+01 # Ow SPCE
	+ 478 157 7 0.424 6.664605e+00 1.140133e+01 -1.140343e+01 # Hw SPCE
	+ 479 158 7 0.424 1.122345e+01 8.644385e+00 -3.787149e+00 # Hw SPCE
	+ 480 158 8 -0.848 1.138416e+01 9.585957e+00 -4.083141e+00 # Ow SPCE
	+ 481 158 7 0.424 1.139738e+01 1.018854e+01 -3.285195e+00 # Hw SPCE
	+ 482 159 7 0.424 -6.252389e+00 1.140121e+01 -1.140701e+01 # Hw SPCE
	+ 483 159 8 -0.848 -5.541583e+00 1.082414e+01 -1.100483e+01 # Ow SPCE
	+ 484 159 7 0.424 -4.852454e+00 1.140102e+01 -1.056630e+01 # Hw SPCE
	+ 485 160 7 0.424 7.110045e+00 -1.139027e+01 1.037654e+01 # Hw SPCE
	+ 486 160 8 -0.848 7.122241e+00 -1.123358e+01 9.388967e+00 # Ow SPCE
	+ 487 160 7 0.424 7.484643e+00 -1.032076e+01 9.200758e+00 # Hw SPCE
	+ 488 161 7 0.424 3.957193e+00 -3.206309e+00 8.528674e+00 # Hw SPCE
	+ 489 161 8 -0.848 3.409210e+00 -4.042502e+00 8.506361e+00 # Ow SPCE
	+ 490 161 7 0.424 4.014810e+00 -4.836604e+00 8.454889e+00 # Hw SPCE
	+ 491 162 7 0.424 -5.775870e+00 8.237180e+00 -9.461810e+00 # Hw SPCE
	+ 492 162 8 -0.848 -5.112493e+00 7.948752e+00 -1.015227e+01 # Ow SPCE
	+ 493 162 7 0.424 -5.576779e+00 7.824578e+00 -1.102921e+01 # Hw SPCE
	+ 494 163 7 0.424 -9.913790e-01 -4.829647e+00 -7.409647e+00 # Hw SPCE
	+ 495 163 8 -0.848 -9.405940e-01 -4.214905e+00 -6.622555e+00 # Ow SPCE
	+ 496 163 7 0.424 -1.303784e+00 -4.677910e+00 -5.814026e+00 # Hw SPCE
	+ 497 164 7 0.424 6.366138e+00 -1.140132e+01 5.828508e+00 # Hw SPCE
	+ 498 164 8 -0.848 7.332053e+00 -1.127332e+01 5.603510e+00 # Ow SPCE
	+ 499 164 7 0.424 7.884971e+00 -1.139203e+01 6.428247e+00 # Hw SPCE
	+ 500 165 7 0.424 -6.016757e+00 -1.034832e+01 -1.139724e+01 # Hw SPCE
	+ 501 165 8 -0.848 -5.763151e+00 -1.131539e+01 -1.137603e+01 # Ow SPCE
	+ 502 165 7 0.424 -4.766638e+00 -1.139859e+01 -1.136968e+01 # Hw SPCE
	+ 503 166 7 0.424 1.140025e+01 1.139498e+01 6.303527e+00 # Hw SPCE
	+ 504 166 8 -0.848 1.083798e+01 1.140238e+01 5.476605e+00 # Ow SPCE
	+ 505 166 7 0.424 1.140163e+01 1.115638e+01 4.688072e+00 # Hw SPCE
	+ 506 167 7 0.424 8.599019e+00 -1.900907e+00 8.468675e+00 # Hw SPCE
	+ 507 167 8 -0.848 8.904153e+00 -2.382409e+00 7.647062e+00 # Ow SPCE
	+ 508 167 7 0.424 9.529819e+00 -1.797465e+00 7.130939e+00 # Hw SPCE
	+ 509 168 7 0.424 5.221198e+00 2.837830e+00 -8.851760e-01 # Hw SPCE
	+ 510 168 8 -0.848 4.586799e+00 2.810269e+00 -1.126620e-01 # Ow SPCE
	+ 511 168 7 0.424 3.681704e+00 2.532254e+00 -4.343910e-01 # Hw SPCE
	+ 512 169 7 0.424 8.865917e+00 5.802009e+00 2.930760e+00 # Hw SPCE
	+ 513 169 8 -0.848 8.087886e+00 5.527842e+00 2.365517e+00 # Ow SPCE
	+ 514 169 7 0.424 7.451451e+00 6.294420e+00 2.280035e+00 # Hw SPCE
	+ 515 170 7 0.424 1.135088e+01 -5.955300e+00 -1.138982e+01 # Hw SPCE
	+ 516 170 8 -0.848 1.079587e+01 -5.542174e+00 -1.066781e+01 # Ow SPCE
	+ 517 170 7 0.424 1.139181e+01 -5.070136e+00 -1.001816e+01 # Hw SPCE
	+ 518 171 7 0.424 -3.455235e+00 -3.140007e+00 1.022440e+01 # Hw SPCE
	+ 519 171 8 -0.848 -3.769031e+00 -3.060219e+00 1.117053e+01 # Ow SPCE
	+ 520 171 7 0.424 -4.339801e+00 -3.848611e+00 1.140000e+01 # Hw SPCE
	+ 521 172 7 0.424 1.585583e+00 -7.866962e+00 3.280760e-01 # Hw SPCE
	+ 522 172 8 -0.848 1.931781e+00 -6.935256e+00 4.379450e-01 # Ow SPCE
	+ 523 172 7 0.424 1.178830e+00 -6.327493e+00 6.903090e-01 # Hw SPCE
	+ 524 173 7 0.424 4.138301e+00 -1.139760e+01 7.833338e+00 # Hw SPCE
	+ 525 173 8 -0.848 3.861001e+00 -1.044561e+01 7.963063e+00 # Ow SPCE
	+ 526 173 7 0.424 4.605472e+00 -9.937684e+00 8.396386e+00 # Hw SPCE
	+ 527 174 7 0.424 -1.141196e+01 -9.256675e+00 -7.704892e+00 # Hw SPCE
	+ 528 174 8 -0.848 -1.140605e+01 -8.264904e+00 -7.832783e+00 # Ow SPCE
	+ 529 174 7 0.424 -1.048491e+01 -7.912896e+00 -7.666690e+00 # Hw SPCE
	+ 530 175 7 0.424 5.588896e+00 -8.748168e+00 -6.845700e-01 # Hw SPCE
	+ 531 175 8 -0.848 5.544020e+00 -8.582132e+00 3.005280e-01 # Ow SPCE
	+ 532 175 7 0.424 4.651569e+00 -8.195537e+00 5.330690e-01 # Hw SPCE
	+ 533 176 7 0.424 -4.662564e+00 -5.947765e+00 -1.140516e+01 # Hw SPCE
	+ 534 176 8 -0.848 -5.655382e+00 -6.067194e+00 -1.141221e+01 # Ow SPCE
	+ 535 176 7 0.424 -5.873679e+00 -7.043062e+00 -1.141744e+01 # Hw SPCE
	+ 536 177 7 0.424 7.358300e-01 -1.140485e+01 4.696992e+00 # Hw SPCE
	+ 537 177 8 -0.848 1.016355e+00 -1.097676e+01 5.556087e+00 # Ow SPCE
	+ 538 177 7 0.424 1.862627e+00 -1.140056e+01 5.878912e+00 # Hw SPCE
	+ 539 178 7 0.424 -8.568490e+00 2.727798e+00 5.129882e+00 # Hw SPCE
	+ 540 178 8 -0.848 -8.219544e+00 2.381060e+00 4.259244e+00 # Ow SPCE
	+ 541 178 7 0.424 -8.425088e+00 3.036873e+00 3.532843e+00 # Hw SPCE
	+ 542 179 7 0.424 1.762739e+00 -2.416112e+00 -7.113420e+00 # Hw SPCE
	+ 543 179 8 -0.848 2.350817e+00 -1.721675e+00 -6.698788e+00 # Ow SPCE
	+ 544 179 7 0.424 2.183872e+00 -8.385490e-01 -7.137213e+00 # Hw SPCE
	+ 545 180 7 0.424 -1.010838e+00 -6.318755e+00 5.911107e+00 # Hw SPCE
	+ 546 180 8 -0.848 -1.924348e+00 -6.035597e+00 6.203202e+00 # Ow SPCE
	+ 547 180 7 0.424 -2.005428e+00 -5.041781e+00 6.127333e+00 # Hw SPCE
	+ 548 181 7 0.424 -3.913040e+00 6.499843e+00 -5.862375e+00 # Hw SPCE
	+ 549 181 8 -0.848 -4.618241e+00 6.100495e+00 -5.276532e+00 # Ow SPCE
	+ 550 181 7 0.424 -4.362920e+00 5.163234e+00 -5.039144e+00 # Hw SPCE
	+ 551 182 7 0.424 7.973962e+00 1.101042e+01 9.841172e+00 # Hw SPCE
	+ 552 182 8 -0.848 8.556131e+00 1.141136e+01 1.054851e+01 # Ow SPCE
	+ 553 182 7 0.424 8.404184e+00 1.093525e+01 1.141467e+01 # Hw SPCE
	+ 554 183 7 0.424 8.764931e+00 -6.915650e+00 -1.233228e+00 # Hw SPCE
	+ 555 183 8 -0.848 8.720155e+00 -7.299281e+00 -3.108280e-01 # Ow SPCE
	+ 556 183 7 0.424 8.534136e+00 -8.280249e+00 -3.664940e-01 # Hw SPCE
	+ 557 184 7 0.424 -8.515297e+00 3.739260e+00 -1.140166e+01 # Hw SPCE
	+ 558 184 8 -0.848 -8.617032e+00 4.611323e+00 -1.092296e+01 # Ow SPCE
	+ 559 184 7 0.424 -8.095385e+00 5.317328e+00 -1.140195e+01 # Hw SPCE
	+ 560 185 7 0.424 4.631914e+00 6.555606e+00 -1.609378e+00 # Hw SPCE
	+ 561 185 8 -0.848 4.381165e+00 5.822565e+00 -9.770990e-01 # Ow SPCE
	+ 562 185 7 0.424 3.419889e+00 5.919275e+00 -7.190400e-01 # Hw SPCE
	+ 563 186 7 0.424 -1.137531e+01 6.886543e+00 -1.003874e+01 # Hw SPCE
	+ 564 186 8 -0.848 -1.133380e+01 6.857205e+00 -1.103744e+01 # Ow SPCE
	+ 565 186 7 0.424 -1.140398e+01 7.785977e+00 -1.140139e+01 # Hw SPCE
	+ 566 187 7 0.424 5.397078e+00 -3.322820e-01 -6.306281e+00 # Hw SPCE
	+ 567 187 8 -0.848 6.392593e+00 -4.123670e-01 -6.356637e+00 # Ow SPCE
	+ 568 187 7 0.424 6.643792e+00 -1.371940e+00 -6.483596e+00 # Hw SPCE
	+ 569 188 7 0.424 -1.906920e+00 1.140014e+01 6.125470e-01 # Hw SPCE
	+ 570 188 8 -0.848 -1.312569e+00 1.082867e+01 4.670800e-02 # Ow SPCE
	+ 571 188 7 0.424 -8.423350e-01 1.140027e+01 -6.257110e-01 # Hw SPCE
	+ 572 189 7 0.424 1.120453e+01 5.751523e+00 -4.893910e+00 # Hw SPCE
	+ 573 189 8 -0.848 1.034523e+01 5.760943e+00 -4.382523e+00 # Ow SPCE
	+ 574 189 7 0.424 9.701551e+00 5.119893e+00 -4.800529e+00 # Hw SPCE
	+ 575 190 7 0.424 4.395647e+00 6.858139e+00 1.140148e+01 # Hw SPCE
	+ 576 190 8 -0.848 5.051756e+00 6.103590e+00 1.138822e+01 # Ow SPCE
	+ 577 190 7 0.424 5.053762e+00 5.679513e+00 1.048259e+01 # Hw SPCE
	+ 578 191 7 0.424 1.642084e+00 7.252661e+00 9.873667e+00 # Hw SPCE
	+ 579 191 8 -0.848 1.796679e+00 8.035849e+00 1.047593e+01 # Ow SPCE
	+ 580 191 7 0.424 1.490044e+00 7.810777e+00 1.140076e+01 # Hw SPCE
	+ 581 192 7 0.424 -2.011018e+00 -5.735678e+00 1.134187e+01 # Hw SPCE
	+ 582 192 8 -0.848 -1.368925e+00 -4.969371e+00 1.136402e+01 # Ow SPCE
	+ 583 192 7 0.424 -4.333700e-01 -5.319628e+00 1.140936e+01 # Hw SPCE
	+ 584 193 7 0.424 -1.134397e+01 1.061265e+01 -1.897806e+00 # Hw SPCE
	+ 585 193 8 -0.848 -1.094865e+01 1.140004e+01 -1.424800e+00 # Ow SPCE
	+ 586 193 7 0.424 -9.951869e+00 1.132001e+01 -1.419989e+00 # Hw SPCE
	+ 587 194 7 0.424 -6.339154e+00 -2.365451e+00 -3.497538e+00 # Hw SPCE
	+ 588 194 8 -0.848 -6.288103e+00 -1.491526e+00 -3.014166e+00 # Ow SPCE
	+ 589 194 7 0.424 -5.329507e+00 -1.240558e+00 -2.879595e+00 # Hw SPCE
	+ 590 195 7 0.424 -7.471343e+00 6.280380e-01 -6.149211e+00 # Hw SPCE
	+ 591 195 8 -0.848 -6.667376e+00 1.092400e-01 -5.858547e+00 # Ow SPCE
	+ 592 195 7 0.424 -6.051697e+00 7.079260e-01 -5.346187e+00 # Hw SPCE
	+ 593 196 7 0.424 -8.710057e+00 5.065446e+00 -7.960570e+00 # Hw SPCE
	+ 594 196 8 -0.848 -9.226333e+00 5.870563e+00 -7.668603e+00 # Ow SPCE
	+ 595 196 7 0.424 -1.013277e+01 5.589114e+00 -7.353696e+00 # Hw SPCE
	+ 596 197 7 0.424 2.390407e+00 4.920844e+00 -6.538620e+00 # Hw SPCE
	+ 597 197 8 -0.848 2.931857e+00 4.105600e+00 -6.333169e+00 # Ow SPCE
	+ 598 197 7 0.424 3.725946e+00 4.071221e+00 -6.939996e+00 # Hw SPCE
	+ 599 198 7 0.424 1.327497e+00 1.139336e+01 1.747043e+00 # Hw SPCE
	+ 600 198 8 -0.848 2.296533e+00 1.140027e+01 1.500222e+00 # Ow SPCE
	+ 601 198 7 0.424 2.835421e+00 1.102630e+01 2.255038e+00 # Hw SPCE
	+ 602 199 7 0.424 -2.648663e+00 -3.126922e+00 -9.359531e+00 # Hw SPCE
	+ 603 199 8 -0.848 -3.545872e+00 -3.508676e+00 -9.137540e+00 # Ow SPCE
	+ 604 199 7 0.424 -3.475052e+00 -4.503147e+00 -9.060015e+00 # Hw SPCE
	+ 605 200 7 0.424 6.815447e+00 5.596426e+00 -9.775793e+00 # Hw SPCE
	+ 606 200 8 -0.848 6.367937e+00 4.788717e+00 -1.015964e+01 # Ow SPCE
	+ 607 200 7 0.424 6.076761e+00 4.184782e+00 -9.417701e+00 # Hw SPCE
	+ 608 201 7 0.424 1.002310e+01 3.037034e+00 3.047474e+00 # Hw SPCE
	+ 609 201 8 -0.848 1.050538e+01 3.385523e+00 2.243756e+00 # Ow SPCE
	+ 610 201 7 0.424 1.138738e+01 3.765180e+00 2.522915e+00 # Hw SPCE
	+ 611 202 7 0.424 8.677445e+00 -3.555450e-01 3.921112e+00 # Hw SPCE
	+ 612 202 8 -0.848 9.157334e+00 -1.223151e+00 4.051371e+00 # Ow SPCE
	+ 613 202 7 0.424 8.501613e+00 -1.930307e+00 4.315869e+00 # Hw SPCE
	+ 614 203 7 0.424 -1.140487e+01 -1.504789e+00 -9.585521e+00 # Hw SPCE
	+ 615 203 8 -0.848 -1.098830e+01 -1.029834e+00 -8.810352e+00 # Ow SPCE
	+ 616 203 7 0.424 -1.140384e+01 -1.256940e-01 -8.711037e+00 # Hw SPCE
	+ 617 204 7 0.424 -1.025432e+01 -3.689039e+00 -1.137680e+01 # Hw SPCE
	+ 618 204 8 -0.848 -9.511031e+00 -3.020098e+00 -1.138325e+01 # Ow SPCE
	+ 619 204 7 0.424 -8.632723e+00 -3.497910e+00 -1.139968e+01 # Hw SPCE
	+ 620 205 7 0.424 1.140019e+01 -5.170281e+00 -6.616230e-01 # Hw SPCE
	+ 621 205 8 -0.848 1.138842e+01 -4.615094e+00 1.700180e-01 # Ow SPCE
	+ 622 205 7 0.424 1.140269e+01 -3.645930e+00 -7.598500e-02 # Hw SPCE
	+ 623 206 7 0.424 -1.140159e+01 -2.829726e+00 -4.189282e+00 # Hw SPCE
	+ 624 206 8 -0.848 -1.082634e+01 -2.062642e+00 -3.905264e+00 # Ow SPCE
	+ 625 206 7 0.424 -1.140331e+01 -1.273724e+00 -3.693821e+00 # Hw SPCE
	+ 626 207 7 0.424 7.671247e+00 -1.100066e+01 -5.382459e+00 # Hw SPCE
	+ 627 207 8 -0.848 8.227782e+00 -1.143357e+01 -6.091585e+00 # Ow SPCE
	+ 628 207 7 0.424 8.607160e+00 -1.073052e+01 -6.693075e+00 # Hw SPCE
	+ 629 208 7 0.424 -9.247593e+00 -1.961531e+00 -6.454254e+00 # Hw SPCE
	+ 630 208 8 -0.848 -8.527426e+00 -2.250040e+00 -5.823286e+00 # Ow SPCE
	+ 631 208 7 0.424 -8.180067e+00 -3.145696e+00 -6.101032e+00 # Hw SPCE
	+ 632 209 7 0.424 -9.478863e+00 8.653227e+00 -6.578824e+00 # Hw SPCE
	+ 633 209 8 -0.848 -1.044463e+01 8.430573e+00 -6.445748e+00 # Ow SPCE
	+ 634 209 7 0.424 -1.094590e+01 8.600772e+00 -7.294138e+00 # Hw SPCE
	+ 635 210 7 0.424 -1.152917e+00 5.152930e+00 -4.571284e+00 # Hw SPCE
	+ 636 210 8 -0.848 -5.887440e-01 5.688414e+00 -5.199747e+00 # Ow SPCE
	+ 637 210 7 0.424 -6.335200e-01 5.285284e+00 -6.113793e+00 # Hw SPCE
	+ 638 211 7 0.424 -9.752780e-01 3.175514e+00 -1.881655e+00 # Hw SPCE
	+ 639 211 8 -0.848 -3.577060e-01 2.401495e+00 -2.021293e+00 # Ow SPCE
	+ 640 211 7 0.424 -8.908300e-01 1.586407e+00 -2.248032e+00 # Hw SPCE
	+ 641 212 7 0.424 1.140106e+01 -7.254792e+00 3.595238e+00 # Hw SPCE
	+ 642 212 8 -0.848 1.138644e+01 -7.912485e+00 2.842094e+00 # Ow SPCE
	+ 643 212 7 0.424 1.127576e+01 -7.425020e+00 1.975995e+00 # Hw SPCE
	+ 644 213 7 0.424 -1.138797e+01 3.370290e-01 5.500476e+00 # Hw SPCE
	+ 645 213 8 -0.848 -1.081751e+01 8.974410e-01 6.100904e+00 # Ow SPCE
	+ 646 213 7 0.424 -1.139981e+01 1.401865e+00 6.738463e+00 # Hw SPCE
	+ 647 214 7 0.424 -1.883004e+00 9.774522e+00 -1.140011e+01 # Hw SPCE
	+ 648 214 8 -0.848 -1.971620e+00 1.064043e+01 -1.090781e+01 # Ow SPCE
	+ 649 214 7 0.424 -1.453923e+00 1.135006e+01 -1.138574e+01 # Hw SPCE
	+ 650 215 7 0.424 -5.085153e+00 -8.407180e+00 -5.270378e+00 # Hw SPCE
	+ 651 215 8 -0.848 -4.381948e+00 -9.051436e+00 -5.571106e+00 # Ow SPCE
	+ 652 215 7 0.424 -3.956157e+00 -9.476817e+00 -4.772512e+00 # Hw SPCE
	+ 653 216 7 0.424 9.805796e+00 2.632110e-01 -5.069023e+00 # Hw SPCE
	+ 654 216 8 -0.848 1.040786e+01 7.123290e-01 -4.408862e+00 # Ow SPCE
	+ 655 216 7 0.424 1.134993e+01 4.124760e-01 -4.559138e+00 # Hw SPCE
	+ 656 217 7 0.424 3.499190e+00 -9.958891e+00 -4.370091e+00 # Hw SPCE
	+ 657 217 8 -0.848 2.611516e+00 -1.041914e+01 -4.355745e+00 # Ow SPCE
	+ 658 217 7 0.424 2.748626e+00 -1.140468e+01 -4.256142e+00 # Hw SPCE
	+ 659 218 7 0.424 -7.147617e+00 -8.108595e+00 3.418386e+00 # Hw SPCE
	+ 660 218 8 -0.848 -7.404483e+00 -8.233921e+00 2.460099e+00 # Ow SPCE
	+ 661 218 7 0.424 -8.385759e+00 -8.416643e+00 2.399202e+00 # Hw SPCE
	+ 662 219 7 0.424 1.653782e+00 2.100975e+00 -8.475867e+00 # Hw SPCE
	+ 663 219 8 -0.848 1.233561e+00 2.924180e+00 -8.857636e+00 # Ow SPCE
	+ 664 219 7 0.424 4.712410e-01 3.209370e+00 -8.276658e+00 # Hw SPCE
	+ 665 220 7 0.424 -5.935466e+00 -4.214371e+00 2.167686e+00 # Hw SPCE
	+ 666 220 8 -0.848 -5.283837e+00 -4.956574e+00 2.324254e+00 # Ow SPCE
	+ 667 220 7 0.424 -5.681013e+00 -5.819989e+00 2.013182e+00 # Hw SPCE
	+ 668 221 7 0.424 -8.045415e+00 -1.452049e+00 -9.210184e+00 # Hw SPCE
	+ 669 221 8 -0.848 -7.262771e+00 -1.805556e+00 -8.697835e+00 # Ow SPCE
	+ 670 221 7 0.424 -7.148813e+00 -2.779599e+00 -8.893418e+00 # Hw SPCE
	+ 671 222 7 0.424 -6.149010e+00 3.803785e+00 1.670369e+00 # Hw SPCE
	+ 672 222 8 -0.848 -5.867854e+00 2.892804e+00 1.972137e+00 # Ow SPCE
	+ 673 222 7 0.424 -6.038590e+00 2.232090e+00 1.241175e+00 # Hw SPCE
	+ 674 223 7 0.424 1.981496e+00 -9.826968e+00 -8.427762e+00 # Hw SPCE
	+ 675 223 8 -0.848 1.528408e+00 -9.948408e+00 -7.544607e+00 # Ow SPCE
	+ 676 223 7 0.424 8.044010e-01 -9.265877e+00 -7.444782e+00 # Hw SPCE
	+ 677 224 7 0.424 2.541450e-01 -1.139163e+01 -1.667043e+00 # Hw SPCE
	+ 678 224 8 -0.848 1.139400e-01 -1.073076e+01 -2.404324e+00 # Ow SPCE
	+ 679 224 7 0.424 -1.292100e-02 -9.818586e+00 -2.014641e+00 # Hw SPCE
	+ 680 225 7 0.424 2.818072e+00 -1.630280e-01 1.135497e+01 # Hw SPCE
	+ 681 225 8 -0.848 2.587219e+00 8.088420e-01 1.140162e+01 # Ow SPCE
	+ 682 225 7 0.424 1.627832e+00 9.360000e-01 1.114981e+01 # Hw SPCE
	+ 683 226 7 0.424 -8.000748e+00 -2.261580e-01 6.408360e+00 # Hw SPCE
	+ 684 226 8 -0.848 -7.849976e+00 3.498730e-01 7.211763e+00 # Ow SPCE
	+ 685 226 7 0.424 -7.077734e+00 9.622750e-01 7.042629e+00 # Hw SPCE
	+ 686 227 7 0.424 -8.308426e+00 -3.434536e+00 -1.207571e+00 # Hw SPCE
	+ 687 227 8 -0.848 -8.804348e+00 -3.296958e+00 -2.064971e+00 # Ow SPCE
	+ 688 227 7 0.424 -8.715335e+00 -4.112951e+00 -2.636139e+00 # Hw SPCE
	+ 689 228 7 0.424 -1.475037e+00 -1.089659e+00 -7.493020e+00 # Hw SPCE
	+ 690 228 8 -0.848 -1.079364e+00 -7.754980e-01 -8.356007e+00 # Ow SPCE
	+ 691 228 7 0.424 -1.063658e+00 2.242650e-01 -8.371084e+00 # Hw SPCE
	+ 692 229 7 0.424 -9.975410e+00 -1.140872e+01 5.756530e+00 # Hw SPCE
	+ 693 229 8 -0.848 -1.096689e+01 -1.140871e+01 5.886797e+00 # Ow SPCE
	+ 694 229 7 0.424 -1.141852e+01 -1.125437e+01 5.008045e+00 # Hw SPCE
	+ 695 230 7 0.424 -8.679755e+00 4.940910e-01 -1.140362e+01 # Hw SPCE
	+ 696 230 8 -0.848 -9.536542e+00 -2.158100e-02 -1.140364e+01 # Ow SPCE
	+ 697 230 7 0.424 -1.030830e+01 6.143320e-01 -1.140367e+01 # Hw SPCE
	+ 698 231 7 0.424 -1.119721e+01 -6.536554e+00 -1.140343e+01 # Hw SPCE
	+ 699 231 8 -0.848 -1.140444e+01 -6.841590e+00 -1.047391e+01 # Ow SPCE
	+ 700 231 7 0.424 -1.141243e+01 -6.053451e+00 -9.858461e+00 # Hw SPCE
	+ 701 232 7 0.424 6.822561e+00 5.097034e+00 -3.871112e+00 # Hw SPCE
	+ 702 232 8 -0.848 5.972056e+00 4.689714e+00 -3.538347e+00 # Ow SPCE
	+ 703 232 7 0.424 5.225779e+00 4.919221e+00 -4.163165e+00 # Hw SPCE
	+ 704 233 7 0.424 1.139513e+01 -2.078228e+00 -1.023403e+01 # Hw SPCE
	+ 705 233 8 -0.848 1.078680e+01 -2.299531e+00 -1.099624e+01 # Ow SPCE
	+ 706 233 7 0.424 1.044121e+01 -1.453991e+00 -1.140321e+01 # Hw SPCE
	+ 707 234 7 0.424 7.435297e+00 5.596897e+00 -8.572210e-01 # Hw SPCE
	+ 708 234 8 -0.848 7.630144e+00 4.620774e+00 -7.612010e-01 # Ow SPCE
	+ 709 234 7 0.424 8.619691e+00 4.476587e+00 -7.637170e-01 # Hw SPCE
	+ 710 235 7 0.424 -8.525029e+00 1.136210e+01 1.130281e+01 # Hw SPCE
	+ 711 235 8 -0.848 -8.875944e+00 1.140264e+01 1.036728e+01 # Ow SPCE
	+ 712 235 7 0.424 -8.585654e+00 1.058703e+01 9.866768e+00 # Hw SPCE
	+ 713 236 7 0.424 -1.139956e+01 3.569052e+00 -1.051899e+01 # Hw SPCE
	+ 714 236 8 -0.848 -1.140695e+01 2.888706e+00 -9.786133e+00 # Ow SPCE
	+ 715 236 7 0.424 -1.139912e+01 3.352810e+00 -8.900387e+00 # Hw SPCE
	+ 716 237 7 0.424 -4.833647e+00 -8.879930e-01 7.773738e+00 # Hw SPCE
	+ 717 237 8 -0.848 -5.215014e+00 -1.774173e+00 8.036880e+00 # Ow SPCE
	+ 718 237 7 0.424 -6.052155e+00 -1.633106e+00 8.565363e+00 # Hw SPCE
	+ 719 238 7 0.424 -8.591356e+00 -5.397724e+00 -9.079272e+00 # Hw SPCE
	+ 720 238 8 -0.848 -8.007226e+00 -6.057884e+00 -9.551481e+00 # Ow SPCE
	+ 721 238 7 0.424 -8.511519e+00 -6.910328e+00 -9.689421e+00 # Hw SPCE
	+ 722 239 7 0.424 7.929206e+00 2.361919e+00 -6.104653e+00 # Hw SPCE
	+ 723 239 8 -0.848 7.123853e+00 2.739272e+00 -6.561831e+00 # Ow SPCE
	+ 724 239 7 0.424 6.353951e+00 2.752421e+00 -5.923804e+00 # Hw SPCE
	+ 725 240 7 0.424 5.683737e+00 -1.139606e+01 1.331439e+00 # Hw SPCE
	+ 726 240 8 -0.848 6.591649e+00 -1.138898e+01 1.750540e+00 # Ow SPCE
	+ 727 240 7 0.424 6.510368e+00 -1.114884e+01 2.717869e+00 # Hw SPCE
	+ 728 241 7 0.424 5.523064e+00 3.271186e+00 7.129502e+00 # Hw SPCE
	+ 729 241 8 -0.848 5.618197e+00 2.321380e+00 6.831475e+00 # Ow SPCE
	+ 730 241 7 0.424 4.714257e+00 1.897348e+00 6.775910e+00 # Hw SPCE
	+ 731 242 7 0.424 -6.048632e+00 -1.043369e+01 9.376400e-01 # Hw SPCE
	+ 732 242 8 -0.848 -5.904429e+00 -1.138045e+01 6.498130e-01 # Ow SPCE
	+ 733 242 7 0.424 -5.661160e+00 -1.140064e+01 -3.199360e-01 # Hw SPCE
	+ 734 243 7 0.424 -1.093691e+01 -2.490901e+00 1.140056e+01 # Hw SPCE
	+ 735 243 8 -0.848 -1.140171e+01 -3.376317e+00 1.140003e+01 # Ow SPCE
	+ 736 243 7 0.424 -1.072185e+01 -4.109650e+00 1.139554e+01 # Hw SPCE
	+ 737 244 7 0.424 -7.248700e-01 -1.856490e+00 1.128969e+01 # Hw SPCE
	+ 738 244 8 -0.848 -8.247480e-01 -8.660470e-01 1.138481e+01 # Ow SPCE
	+ 739 244 7 0.424 -1.796110e+00 -6.289300e-01 1.140000e+01 # Hw SPCE
	+ 740 245 7 0.424 1.630825e+00 -1.071310e+01 1.106892e+01 # Hw SPCE
	+ 741 245 8 -0.848 2.314696e+00 -1.140231e+01 1.130833e+01 # Ow SPCE
	+ 742 245 7 0.424 3.137748e+00 -1.126026e+01 1.075841e+01 # Hw SPCE
	+ 743 246 7 0.424 1.140308e+01 7.257690e+00 2.264905e+00 # Hw SPCE
	+ 744 246 8 -0.848 1.113301e+01 8.204569e+00 2.090312e+00 # Ow SPCE
	+ 745 246 7 0.424 1.141275e+01 8.778308e+00 2.860097e+00 # Hw SPCE
	+ 746 247 7 0.424 2.289179e+00 6.703586e+00 6.864875e+00 # Hw SPCE
	+ 747 247 8 -0.848 1.379882e+00 6.751204e+00 6.451460e+00 # Ow SPCE
	+ 748 247 7 0.424 7.965710e-01 7.352558e+00 6.997464e+00 # Hw SPCE
	+ 749 248 7 0.424 8.661101e+00 -9.112223e+00 -3.273145e+00 # Hw SPCE
	+ 750 248 8 -0.848 8.953095e+00 -8.482397e+00 -3.992908e+00 # Ow SPCE
	+ 751 248 7 0.424 9.661501e+00 -8.917080e+00 -4.548976e+00 # Hw SPCE
	+ 752 249 7 0.424 5.426874e+00 -1.102154e+00 -1.121024e+01 # Hw SPCE
	+ 753 249 8 -0.848 4.464239e+00 -1.355972e+00 -1.130464e+01 # Ow SPCE
	+ 754 249 7 0.424 4.389825e+00 -2.347561e+00 -1.141053e+01 # Hw SPCE
	+ 755 250 7 0.424 1.043323e+01 -5.342604e+00 7.966823e+00 # Hw SPCE
	+ 756 250 8 -0.848 1.117958e+01 -4.930067e+00 7.444542e+00 # Ow SPCE
	+ 757 250 7 0.424 1.140126e+01 -4.034571e+00 7.830473e+00 # Hw SPCE
	+ 758 251 7 0.424 -4.827037e+00 -2.525252e+00 -6.539024e+00 # Hw SPCE
	+ 759 251 8 -0.848 -5.101215e+00 -3.350505e+00 -6.045280e+00 # Ow SPCE
	+ 760 251 7 0.424 -4.466667e+00 -4.093197e+00 -6.259187e+00 # Hw SPCE
	+ 761 252 7 0.424 4.193793e+00 1.140261e+01 -1.187685e+00 # Hw SPCE
	+ 762 252 8 -0.848 4.810347e+00 1.100314e+01 -1.866128e+00 # Ow SPCE
	+ 763 252 7 0.424 5.725200e+00 1.139119e+01 -1.754509e+00 # Hw SPCE
	+ 764 253 7 0.424 8.932037e+00 -4.806532e+00 1.880065e+00 # Hw SPCE
	+ 765 253 8 -0.848 8.383239e+00 -3.981983e+00 1.742439e+00 # Ow SPCE
	+ 766 253 7 0.424 8.988080e+00 -3.192172e+00 1.640635e+00 # Hw SPCE
	+ 767 254 7 0.424 7.854156e+00 -3.136794e+00 -1.136673e+01 # Hw SPCE
	+ 768 254 8 -0.848 7.327773e+00 -3.987024e+00 -1.137227e+01 # Ow SPCE
	+ 769 254 7 0.424 7.952025e+00 -4.765072e+00 -1.144263e+01 # Hw SPCE
	+ 770 255 7 0.424 -7.418407e+00 5.613226e+00 5.066635e+00 # Hw SPCE
	+ 771 255 8 -0.848 -6.635481e+00 5.010818e+00 4.911292e+00 # Ow SPCE
	+ 772 255 7 0.424 -6.335725e+00 4.622400e+00 5.782658e+00 # Hw SPCE
	+ 773 256 7 0.424 5.440648e+00 1.140137e+01 1.139892e+01 # Hw SPCE
	+ 774 256 8 -0.848 4.450316e+00 1.128238e+01 1.132762e+01 # Ow SPCE
	+ 775 256 7 0.424 4.225039e+00 1.031100e+01 1.140293e+01 # Hw SPCE
	+ 776 257 7 0.424 -4.792862e+00 4.593260e-01 1.045338e+01 # Hw SPCE
	+ 777 257 8 -0.848 -5.023943e+00 1.824520e-01 1.138609e+01 # Ow SPCE
	+ 778 257 7 0.424 -5.591795e+00 -6.402180e-01 1.135855e+01 # Hw SPCE
	+ 779 258 7 0.424 6.410074e+00 -5.199087e+00 -6.571951e+00 # Hw SPCE
	+ 780 258 8 -0.848 5.619528e+00 -4.655607e+00 -6.289695e+00 # Ow SPCE
	+ 781 258 7 0.424 4.865246e+00 -5.265602e+00 -6.046870e+00 # Hw SPCE
	+ 782 259 7 0.424 -6.901040e-01 6.196203e+00 -1.235451e+00 # Hw SPCE
	+ 783 259 8 -0.848 -2.455600e-02 6.115239e+00 -4.935000e-01 # Ow SPCE
	+ 784 259 7 0.424 -3.825080e-01 6.563286e+00 3.257220e-01 # Hw SPCE
	+ 785 260 7 0.424 -5.240525e+00 3.394820e-01 4.185936e+00 # Hw SPCE
	+ 786 260 8 -0.848 -6.139458e+00 1.891700e-02 3.887342e+00 # Ow SPCE
	+ 787 260 7 0.424 -6.028475e+00 -7.740040e-01 3.288210e+00 # Hw SPCE
	+ 788 261 7 0.424 -3.467180e+00 -2.083763e+00 1.755427e+00 # Hw SPCE
	+ 789 261 8 -0.848 -3.041511e+00 -1.190426e+00 1.899495e+00 # Ow SPCE
	+ 790 261 7 0.424 -2.188862e+00 -1.305780e+00 2.409085e+00 # Hw SPCE
	+ 791 262 7 0.424 1.057664e+01 -1.041172e+01 8.460650e-01 # Hw SPCE
	+ 792 262 8 -0.848 1.014518e+01 -1.131375e+01 8.600240e-01 # Ow SPCE
	+ 793 262 7 0.424 9.262750e+00 -1.126843e+01 3.917610e-01 # Hw SPCE
	+ 794 263 7 0.424 -1.713768e+00 -5.104710e+00 -1.141219e+01 # Hw SPCE
	+ 795 263 8 -0.848 -7.870310e-01 -5.239178e+00 -1.106137e+01 # Ow SPCE
	+ 796 263 7 0.424 -4.550090e-01 -6.142064e+00 -1.133442e+01 # Hw SPCE
	+ 797 264 7 0.424 3.730852e+00 -5.732898e+00 -2.926063e+00 # Hw SPCE
	+ 798 264 8 -0.848 3.295772e+00 -6.172343e+00 -2.140191e+00 # Ow SPCE
	+ 799 264 7 0.424 3.390275e+00 -7.164768e+00 -2.218685e+00 # Hw SPCE
	+ 800 265 7 0.424 8.308976e+00 7.772645e+00 -2.994055e+00 # Hw SPCE
	+ 801 265 8 -0.848 7.362642e+00 8.070736e+00 -3.118934e+00 # Ow SPCE
	+ 802 265 7 0.424 6.973175e+00 8.323512e+00 -2.233260e+00 # Hw SPCE
	+ 803 266 7 0.424 4.741161e+00 -8.487520e+00 -6.665563e+00 # Hw SPCE
	+ 804 266 8 -0.848 5.661829e+00 -8.099885e+00 -6.619629e+00 # Ow SPCE
	+ 805 266 7 0.424 6.328762e+00 -8.791066e+00 -6.897960e+00 # Hw SPCE
	+ 806 267 7 0.424 1.139715e+01 -3.382200e-02 8.768628e+00 # Hw SPCE
	+ 807 267 8 -0.848 1.131997e+01 -5.352450e-01 9.630382e+00 # Ow SPCE
	+ 808 267 7 0.424 1.140552e+01 -1.515883e+00 9.454230e+00 # Hw SPCE
	+ 809 268 7 0.424 3.899079e+00 6.639875e+00 -8.479916e+00 # Hw SPCE
	+ 810 268 8 -0.848 3.260633e+00 7.402130e+00 -8.373360e+00 # Ow SPCE
	+ 811 268 7 0.424 3.770784e+00 8.261373e+00 -8.335317e+00 # Hw SPCE
	+ 812 269 7 0.424 1.121301e+01 -7.736022e+00 1.049824e+01 # Hw SPCE
	+ 813 269 8 -0.848 1.140066e+01 -7.720531e+00 9.516129e+00 # Ow SPCE
	+ 814 269 7 0.424 1.137360e+01 -8.653373e+00 9.156861e+00 # Hw SPCE
	+ 815 270 7 0.424 1.139911e+01 8.419981e+00 5.917345e+00 # Hw SPCE
	+ 816 270 8 -0.848 1.140146e+01 7.428326e+00 6.046243e+00 # Ow SPCE
	+ 817 270 7 0.424 1.102421e+01 6.985583e+00 5.232817e+00 # Hw SPCE
	+ 818 271 7 0.424 3.537685e+00 -7.395864e+00 9.979270e+00 # Hw SPCE
	+ 819 271 8 -0.848 3.401061e+00 -8.215064e+00 1.053627e+01 # Ow SPCE
	+ 820 271 7 0.424 2.965932e+00 -7.961887e+00 1.140031e+01 # Hw SPCE
	+ 821 272 7 0.424 -4.714696e+00 1.522778e+00 -1.786258e+00 # Hw SPCE
	+ 822 272 8 -0.848 -3.978060e+00 1.382167e+00 -1.124748e+00 # Ow SPCE
	+ 823 272 7 0.424 -4.064275e+00 4.726090e-01 -7.182120e-01 # Hw SPCE
	+ 824 273 7 0.424 4.764277e+00 7.500250e+00 1.712658e+00 # Hw SPCE
	+ 825 273 8 -0.848 3.793898e+00 7.703178e+00 1.843751e+00 # Ow SPCE
	+ 826 273 7 0.424 3.314200e+00 6.871391e+00 2.123072e+00 # Hw SPCE
	+ 827 274 7 0.424 1.672581e+00 -4.870612e+00 4.517367e+00 # Hw SPCE
	+ 828 274 8 -0.848 1.322657e+00 -4.133127e+00 5.095007e+00 # Ow SPCE
	+ 829 274 7 0.424 1.761886e+00 -4.175632e+00 5.992376e+00 # Hw SPCE
	+ 830 275 7 0.424 -2.749099e+00 -1.125783e+01 -1.025336e+00 # Hw SPCE
	+ 831 275 8 -0.848 -3.046347e+00 -1.076287e+01 -1.841829e+00 # Ow SPCE
	+ 832 275 7 0.424 -3.476815e+00 -1.140100e+01 -2.480175e+00 # Hw SPCE
	+ 833 276 7 0.424 -1.862940e+00 6.930635e+00 1.140265e+01 # Hw SPCE
	+ 834 276 8 -0.848 -1.861225e+00 7.909974e+00 1.120044e+01 # Ow SPCE
	+ 835 276 7 0.424 -1.368361e+00 8.072976e+00 1.034573e+01 # Hw SPCE
	+ 836 277 7 0.424 3.838370e-01 -2.205209e+00 -1.140139e+01 # Hw SPCE
	+ 837 277 8 -0.848 4.148680e-01 -2.364229e+00 -1.041461e+01 # Ow SPCE
	+ 838 277 7 0.424 1.293546e+00 -2.051318e+00 -1.005404e+01 # Hw SPCE
	+ 839 278 7 0.424 4.708055e+00 -1.107771e+01 -8.416902e+00 # Hw SPCE
	+ 840 278 8 -0.848 4.922665e+00 -1.137479e+01 -7.486481e+00 # Ow SPCE
	+ 841 278 7 0.424 4.083806e+00 -1.139970e+01 -6.942704e+00 # Hw SPCE
	+ 842 279 7 0.424 7.610176e+00 4.216351e+00 5.193014e+00 # Hw SPCE
	+ 843 279 8 -0.848 8.499589e+00 4.321884e+00 5.637769e+00 # Ow SPCE
	+ 844 279 7 0.424 8.641123e+00 5.282680e+00 5.876180e+00 # Hw SPCE
	+ 845 280 7 0.424 6.588021e+00 2.929957e+00 2.349317e+00 # Hw SPCE
	+ 846 280 8 -0.848 7.113261e+00 2.309168e+00 2.931334e+00 # Ow SPCE
	+ 847 280 7 0.424 6.496019e+00 1.846891e+00 3.567976e+00 # Hw SPCE
	+ 848 281 7 0.424 3.534609e+00 -4.761906e+00 1.141501e+01 # Hw SPCE
	+ 849 281 8 -0.848 2.586498e+00 -4.445745e+00 1.138144e+01 # Ow SPCE
	+ 850 281 7 0.424 2.569274e+00 -3.446349e+00 1.135126e+01 # Hw SPCE
	+ 851 282 7 0.424 -5.054462e+00 -3.248816e+00 5.206651e+00 # Hw SPCE
	+ 852 282 8 -0.848 -4.125962e+00 -3.326612e+00 4.843561e+00 # Ow SPCE
	+ 853 282 7 0.424 -3.645461e+00 -2.458538e+00 4.968321e+00 # Hw SPCE
	+ 854 283 7 0.424 1.143637e+01 -8.271968e+00 -1.124978e+00 # Hw SPCE
	+ 855 283 8 -0.848 1.132836e+01 -8.383929e+00 -2.112804e+00 # Ow SPCE
	+ 856 283 7 0.424 1.139400e+01 -7.491196e+00 -2.558584e+00 # Hw SPCE
	+ 857 284 7 0.424 -1.140662e+01 -3.834607e+00 8.436000e+00 # Hw SPCE
	+ 858 284 8 -0.848 -1.082678e+01 -4.649259e+00 8.447637e+00 # Ow SPCE
	+ 859 284 7 0.424 -1.140085e+01 -5.466216e+00 8.502655e+00 # Hw SPCE
	+ 860 285 7 0.424 -4.957126e+00 -4.890335e+00 7.839485e+00 # Hw SPCE
	+ 861 285 8 -0.848 -5.591981e+00 -5.587103e+00 8.173359e+00 # Ow SPCE
	+ 862 285 7 0.424 -6.026115e+00 -5.266511e+00 9.015230e+00 # Hw SPCE
	+ 863 286 7 0.424 -3.210296e+00 -1.102958e+01 1.138664e+01 # Hw SPCE
	+ 864 286 8 -0.848 -2.282787e+00 -1.140251e+01 1.141200e+01 # Ow SPCE
	+ 865 286 7 0.424 -1.897747e+00 -1.140142e+01 1.048910e+01 # Hw SPCE
	+ 866 287 7 0.424 -2.335420e+00 -9.386650e-01 -1.138731e+01 # Hw SPCE
	+ 867 287 8 -0.848 -2.952933e+00 -1.521880e-01 -1.139878e+01 # Ow SPCE
	+ 868 287 7 0.424 -2.417201e+00 6.921860e-01 -1.140350e+01 # Hw SPCE
	+ 869 288 7 0.424 -4.754293e+00 2.683467e+00 8.419142e+00 # Hw SPCE
	+ 870 288 8 -0.848 -4.659221e+00 3.647833e+00 8.172241e+00 # Ow SPCE
	+ 871 288 7 0.424 -3.980844e+00 4.078908e+00 8.767202e+00 # Hw SPCE
	+ 872 289 7 0.424 -3.390273e+00 -6.319922e+00 -3.157590e+00 # Hw SPCE
	+ 873 289 8 -0.848 -3.810022e+00 -5.627264e+00 -3.744136e+00 # Ow SPCE
	+ 874 289 7 0.424 -4.792387e+00 -5.800639e+00 -3.814133e+00 # Hw SPCE
	+ 875 290 7 0.424 -1.048564e+01 7.396450e-01 -5.837584e+00 # Hw SPCE
	+ 876 290 8 -0.848 -1.139822e+01 1.145721e+00 -5.789679e+00 # Ow SPCE
	+ 877 290 7 0.424 -1.137760e+01 2.060483e+00 -6.193146e+00 # Hw SPCE
	+ 878 291 7 0.424 1.140006e+01 4.886800e-02 5.684340e+00 # Hw SPCE
	+ 879 291 8 -0.848 1.127965e+01 7.213160e-01 4.954055e+00 # Ow SPCE
	+ 880 291 7 0.424 1.139588e+01 1.642122e+00 5.326355e+00 # Hw SPCE
	+ 881 292 7 0.424 7.693375e+00 -8.291726e+00 1.140009e+01 # Hw SPCE
	+ 882 292 8 -0.848 6.694755e+00 -8.239204e+00 1.140007e+01 # Ow SPCE
	+ 883 292 7 0.424 6.411420e+00 -7.280183e+00 1.140005e+01 # Hw SPCE
	+ 884 293 7 0.424 6.850360e+00 1.140645e+01 3.955226e+00 # Hw SPCE
	+ 885 293 8 -0.848 6.045836e+00 1.081836e+01 4.038271e+00 # Ow SPCE
	+ 886 293 7 0.424 5.219635e+00 1.138174e+01 4.037380e+00 # Hw SPCE
	+ 887 294 7 0.424 1.431440e+00 -6.105767e+00 -8.635102e+00 # Hw SPCE
	+ 888 294 8 -0.848 2.375797e+00 -5.834873e+00 -8.448535e+00 # Ow SPCE
	+ 889 294 7 0.424 2.814841e+00 -6.528391e+00 -7.877332e+00 # Hw SPCE
	+ 890 295 7 0.424 -5.738658e+00 -8.940900e+00 6.508251e+00 # Hw SPCE
	+ 891 295 8 -0.848 -5.493203e+00 -9.743480e+00 7.051957e+00 # Ow SPCE
	+ 892 295 7 0.424 -4.599226e+00 -1.008328e+01 6.759823e+00 # Hw SPCE
	+ 893 296 7 0.424 -2.955721e+00 2.740070e+00 1.124832e+01 # Hw SPCE
	+ 894 296 8 -0.848 -2.012948e+00 3.036792e+00 1.140042e+01 # Ow SPCE
	+ 895 296 7 0.424 -1.887656e+00 3.954838e+00 1.102426e+01 # Hw SPCE
	+ 896 297 7 0.424 -1.047357e+01 -1.100750e+01 -5.458060e+00 # Hw SPCE
	+ 897 297 8 -0.848 -1.131423e+01 -1.129778e+01 -5.000863e+00 # Ow SPCE
	+ 898 297 7 0.424 -1.114162e+01 -1.140349e+01 -4.021561e+00 # Hw SPCE
	+ 899 298 7 0.424 -1.006179e+01 -4.022479e+00 2.059204e+00 # Hw SPCE
	+ 900 298 8 -0.848 -9.079895e+00 -4.091704e+00 2.235555e+00 # Ow SPCE
	+ 901 298 7 0.424 -8.864435e+00 -5.010915e+00 2.565143e+00 # Hw SPCE
	+ 902 299 7 0.424 -2.699562e+00 1.676409e+00 5.842658e+00 # Hw SPCE
	+ 903 299 8 -0.848 -2.898233e+00 2.651788e+00 5.938387e+00 # Ow SPCE
	+ 904 299 7 0.424 -3.716761e+00 2.878593e+00 5.410588e+00 # Hw SPCE
	+ 905 300 7 0.424 1.092921e+01 -8.738343e+00 -7.261444e+00 # Hw SPCE
	+ 906 300 8 -0.848 1.146488e+01 -7.980917e+00 -7.634750e+00 # Ow SPCE
	+ 907 300 7 0.424 1.094234e+01 -7.527017e+00 -8.356497e+00 # Hw SPCE
	+ 908 301 7 0.424 8.773770e+00 9.233553e+00 4.715591e+00 # Hw SPCE
	+ 909 301 8 -0.848 8.199146e+00 8.729215e+00 4.071038e+00 # Ow SPCE
	+ 910 301 7 0.424 8.434870e+00 8.994559e+00 3.136144e+00 # Hw SPCE
	+ 911 302 7 0.424 1.138245e+01 -3.167450e+00 4.848743e+00 # Hw SPCE
	+ 912 302 8 -0.848 1.112542e+01 -4.005603e+00 4.367665e+00 # Ow SPCE
	+ 913 302 7 0.424 1.138521e+01 -3.930365e+00 3.404936e+00 # Hw SPCE
	+ 914 303 7 0.424 1.608743e+00 4.432890e+00 1.746011e+00 # Hw SPCE
	+ 915 303 8 -0.848 7.541940e-01 3.919953e+00 1.664514e+00 # Ow SPCE
	+ 916 303 7 0.424 7.928670e-01 3.334354e+00 8.548370e-01 # Hw SPCE
	+ 917 304 7 0.424 -8.774607e+00 1.416540e-01 -3.402046e+00 # Hw SPCE
	+ 918 304 8 -0.848 -8.647904e+00 1.131868e+00 -3.343548e+00 # Ow SPCE
	+ 919 304 7 0.424 -7.749243e+00 1.330378e+00 -2.952393e+00 # Hw SPCE
	+ 920 305 7 0.424 -7.317969e+00 4.735334e+00 -5.325045e+00 # Hw SPCE
	+ 921 305 8 -0.848 -7.610054e+00 3.779982e+00 -5.280438e+00 # Ow SPCE
	+ 922 305 7 0.424 -8.606580e+00 3.739154e+00 -5.207859e+00 # Hw SPCE
	+ 923 306 7 0.424 -8.072209e+00 -8.722098e+00 -3.617202e+00 # Hw SPCE
	+ 924 306 8 -0.848 -8.314055e+00 -7.752236e+00 -3.587543e+00 # Ow SPCE
	+ 925 306 7 0.424 -7.491741e+00 -7.208659e+00 -3.419251e+00 # Hw SPCE
	+ 926 307 7 0.424 1.010206e+00 7.118780e+00 -1.082385e+01 # Hw SPCE
	+ 927 307 8 -0.848 9.341820e-01 8.028830e+00 -1.123131e+01 # Ow SPCE
	+ 928 307 7 0.424 1.848912e+00 8.395227e+00 -1.140167e+01 # Hw SPCE
	+ 929 308 7 0.424 7.426990e+00 5.477848e+00 8.612493e+00 # Hw SPCE
	+ 930 308 8 -0.848 7.617070e+00 4.530299e+00 8.869437e+00 # Ow SPCE
	+ 931 308 7 0.424 8.585985e+00 4.332581e+00 8.720742e+00 # Hw SPCE
	+ 932 309 7 0.424 -1.379617e+00 8.376476e+00 -3.754854e+00 # Hw SPCE
	+ 933 309 8 -0.848 -5.219460e-01 8.630737e+00 -3.307917e+00 # Ow SPCE
	+ 934 309 7 0.424 -7.140540e-01 8.972790e+00 -2.388084e+00 # Hw SPCE
	+ 935 310 7 0.424 4.311280e+00 1.129372e+01 -7.821470e+00 # Hw SPCE
	+ 936 310 8 -0.848 5.304060e+00 1.140013e+01 -7.876812e+00 # Ow SPCE
	+ 937 310 7 0.424 5.731799e+00 1.049983e+01 -7.957473e+00 # Hw SPCE
	+ 938 311 7 0.424 9.454359e+00 -6.328562e+00 -6.049946e+00 # Hw SPCE
	+ 939 311 8 -0.848 1.030003e+01 -5.809344e+00 -5.926454e+00 # Ow SPCE
	+ 940 311 7 0.424 1.087442e+01 -6.264715e+00 -5.246226e+00 # Hw SPCE
	+ 941 312 7 0.424 6.183776e+00 -5.373044e+00 -7.441550e-01 # Hw SPCE
	+ 942 312 8 -0.848 6.846197e+00 -4.637869e+00 -8.880870e-01 # Ow SPCE
	+ 943 312 7 0.424 6.361625e+00 -3.771441e+00 -1.008468e+00 # Hw SPCE
	+ 944 313 7 0.424 -9.850761e+00 -1.399569e+00 3.597855e+00 # Hw SPCE
	+ 945 313 8 -0.848 -9.034599e+00 -1.084468e+00 3.113510e+00 # Ow SPCE
	+ 946 313 7 0.424 -9.138658e+00 -1.180030e-01 2.878742e+00 # Hw SPCE
	+ 947 314 7 0.424 7.683187e+00 8.023653e+00 1.137583e+01 # Hw SPCE
	+ 948 314 8 -0.848 6.914532e+00 8.392697e+00 1.085335e+01 # Ow SPCE
	+ 949 314 7 0.424 7.028280e+00 8.164006e+00 9.886524e+00 # Hw SPCE
	+ 950 315 7 0.424 6.912320e+00 7.852289e+00 6.695428e+00 # Hw SPCE
	+ 951 315 8 -0.848 6.198144e+00 7.187200e+00 6.477234e+00 # Ow SPCE
	+ 952 315 7 0.424 6.209123e+00 6.996267e+00 5.495693e+00 # Hw SPCE
	+ 953 316 7 0.424 -5.475105e+00 -9.029975e+00 -2.148667e+00 # Hw SPCE
	+ 954 316 8 -0.848 -5.237358e+00 -8.172905e+00 -1.691603e+00 # Ow SPCE
	+ 955 316 7 0.424 -4.773004e+00 -8.372918e+00 -8.288350e-01 # Hw SPCE
	+ 956 317 7 0.424 -5.584788e+00 -4.688362e+00 -1.143711e+00 # Hw SPCE
	+ 957 317 8 -0.848 -4.610820e+00 -4.648094e+00 -9.206300e-01 # Ow SPCE
	+ 958 317 7 0.424 -4.311866e+00 -3.693973e+00 -9.039530e-01 # Hw SPCE
	+ 959 318 7 0.424 4.238995e+00 6.249600e-01 -9.064319e+00 # Hw SPCE
	+ 960 318 8 -0.848 4.832481e+00 1.424594e+00 -8.972890e+00 # Ow SPCE
	+ 961 318 7 0.424 5.784171e+00 1.126610e+00 -8.898781e+00 # Hw SPCE
	+ 962 319 7 0.424 5.067138e+00 -7.631930e+00 -9.522211e+00 # Hw SPCE
	+ 963 319 8 -0.848 5.102639e+00 -6.725575e+00 -9.943233e+00 # Ow SPCE
	+ 964 319 7 0.424 5.428211e+00 -6.059052e+00 -9.272598e+00 # Hw SPCE
	+ 965 320 7 0.424 3.411368e+00 -5.771390e-01 5.520753e+00 # Hw SPCE
	+ 966 320 8 -0.848 2.640116e+00 -1.209424e+00 5.594146e+00 # Ow SPCE
	+ 967 320 7 0.424 1.798943e+00 -7.421160e-01 5.322023e+00 # Hw SPCE
	+ 968 321 7 0.424 2.692476e+00 8.805874e+00 -1.192345e+00 # Hw SPCE
	+ 969 321 8 -0.848 1.816216e+00 8.454750e+00 -8.623750e-01 # Ow SPCE
	+ 970 321 7 0.424 1.415891e+00 9.108234e+00 -2.199590e-01 # Hw SPCE
	+ 971 322 7 0.424 -6.839938e+00 -5.915797e+00 -6.046419e+00 # Hw SPCE
	+ 972 322 8 -0.848 -7.775089e+00 -6.166105e+00 -6.297096e+00 # Ow SPCE
	+ 973 322 7 0.424 -7.791139e+00 -7.111374e+00 -6.622992e+00 # Hw SPCE
	+ 974 323 7 0.424 -7.850996e+00 4.856511e+00 -2.375345e+00 # Hw SPCE
	+ 975 323 8 -0.848 -7.022589e+00 4.301005e+00 -2.303541e+00 # Ow SPCE
	+ 976 323 7 0.424 -6.970325e+00 3.896973e+00 -1.390291e+00 # Hw SPCE
	+ 977 324 7 0.424 -4.995510e-01 9.031173e+00 2.309447e+00 # Hw SPCE
	+ 978 324 8 -0.848 2.574150e-01 8.856996e+00 2.939261e+00 # Ow SPCE
	+ 979 324 7 0.424 3.257380e-01 7.874892e+00 3.114766e+00 # Hw SPCE
	+ 980 325 7 0.424 -5.704083e+00 -6.190855e+00 5.216556e+00 # Hw SPCE
	+ 981 325 8 -0.848 -4.732007e+00 -6.425448e+00 5.222492e+00 # Ow SPCE
	+ 982 325 7 0.424 -4.541496e+00 -7.075459e+00 4.486836e+00 # Hw SPCE
	+ 983 326 7 0.424 1.432295e+00 1.140161e+01 1.130171e+01 # Hw SPCE
	+ 984 326 8 -0.848 4.351620e-01 1.139119e+01 1.122677e+01 # Ow SPCE
	+ 985 326 7 0.424 9.722500e-02 1.046687e+01 1.140407e+01 # Hw SPCE
	+ 986 327 7 0.424 -6.409939e+00 2.841223e+00 1.129545e+01 # Hw SPCE
	+ 987 327 8 -0.848 -6.908388e+00 3.702576e+00 1.139353e+01 # Ow SPCE
	+ 988 327 7 0.424 -7.891500e+00 3.519739e+00 1.140137e+01 # Hw SPCE
	+ 989 328 7 0.424 -9.549911e+00 2.775207e+00 3.432940e-01 # Hw SPCE
	+ 990 328 8 -0.848 -9.917439e+00 1.904378e+00 6.697590e-01 # Ow SPCE
	+ 991 328 7 0.424 -1.079249e+01 2.062443e+00 1.127244e+00 # Hw SPCE
	+ 992 329 7 0.424 9.125509e+00 -1.558619e+00 1.140124e+01 # Hw SPCE
	+ 993 329 8 -0.848 8.475417e+00 -7.987630e-01 1.140157e+01 # Ow SPCE
	+ 994 329 7 0.424 8.975136e+00 6.742300e-02 1.139996e+01 # Hw SPCE
	+ 995 330 7 0.424 1.140683e+01 5.096285e+00 8.069098e+00 # Hw SPCE
	+ 996 330 8 -0.848 1.137155e+01 4.210612e+00 7.606131e+00 # Ow SPCE
	+ 997 330 7 0.424 1.139878e+01 4.350576e+00 6.616349e+00 # Hw SPCE
	+ 998 331 7 0.424 -1.140536e+01 4.272576e+00 1.138480e+01 # Hw SPCE
	+ 999 331 8 -0.848 -1.083400e+01 3.661020e+00 1.083750e+01 # Ow SPCE
	+ 1000 331 7 0.424 -1.141055e+01 3.142261e+00 1.020625e+01 # Hw SPCE
	+ 1001 332 7 0.424 2.138866e+00 -4.636245e+00 -1.134554e+01 # Hw SPCE
	+ 1002 332 8 -0.848 2.899515e+00 -5.283435e+00 -1.139612e+01 # Ow SPCE
	+ 1003 332 7 0.424 2.541857e+00 -6.216999e+00 -1.141930e+01 # Hw SPCE
	+ 1004 333 7 0.424 -7.976182e+00 -3.504389e+00 7.225288e+00 # Hw SPCE
	+ 1005 333 8 -0.848 -8.007417e+00 -3.319096e+00 6.243101e+00 # Ow SPCE
	+ 1006 333 7 0.424 -7.858561e+00 -4.169558e+00 5.738566e+00 # Hw SPCE
	+ 1007 334 7 0.424 -1.140111e+01 -8.668803e+00 1.112555e+01 # Hw SPCE
	+ 1008 334 8 -0.848 -1.079858e+01 -7.881809e+00 1.125818e+01 # Ow SPCE
	+ 1009 334 7 0.424 -1.133939e+01 -7.040898e+00 1.123842e+01 # Hw SPCE
	+ 1010 335 7 0.424 1.140572e+01 1.093268e+01 9.743255e+00 # Hw SPCE
	+ 1011 335 8 -0.848 1.139217e+01 1.033496e+01 1.054484e+01 # Ow SPCE
	+ 1012 335 7 0.424 1.140346e+01 1.089131e+01 1.137571e+01 # Hw SPCE
	+ 1013 336 7 0.424 5.727271e+00 -3.044354e+00 -8.817674e+00 # Hw SPCE
	+ 1014 336 8 -0.848 4.846823e+00 -2.722241e+00 -8.469744e+00 # Ow SPCE
	+ 1015 336 7 0.424 4.151545e+00 -3.424975e+00 -8.620587e+00 # Hw SPCE
	+ 1016 337 7 0.424 -4.494529e+00 -6.745850e-01 -8.878733e+00 # Hw SPCE
	+ 1017 337 8 -0.848 -4.762830e+00 2.659450e-01 -8.670364e+00 # Ow SPCE
	+ 1018 337 7 0.424 -4.311740e+00 5.625280e-01 -7.828607e+00 # Hw SPCE
	+ 1019 338 7 0.424 1.109452e+01 -1.143153e+01 -1.057877e+01 # Hw SPCE
	+ 1020 338 8 -0.848 1.144152e+01 -1.101840e+01 -1.142074e+01 # Ow SPCE
	+ 1021 338 7 0.424 1.128000e+01 -1.003177e+01 -1.139907e+01 # Hw SPCE
	+ 1022 339 7 0.424 -5.939133e+00 -7.100578e+00 1.138740e+01 # Hw SPCE
	+ 1023 339 8 -0.848 -4.946706e+00 -6.977828e+00 1.139204e+01 # Ow SPCE
	+ 1024 339 7 0.424 -4.500180e+00 -7.872598e+00 1.139246e+01 # Hw SPCE
	+ 1025 340 7 0.424 4.901318e+00 -9.954390e+00 -1.141785e+01 # Hw SPCE
	+ 1026 340 8 -0.848 4.734940e+00 -1.094044e+01 -1.141342e+01 # Ow SPCE
	+ 1027 340 7 0.424 5.609152e+00 -1.142595e+01 -1.140745e+01 # Hw SPCE
	+ 1028 341 7 0.424 8.645495e+00 9.992272e+00 -9.645612e+00 # Hw SPCE
	+ 1029 341 8 -0.848 8.348791e+00 9.067093e+00 -9.408948e+00 # Ow SPCE
	+ 1030 341 7 0.424 7.652237e+00 8.763864e+00 -1.005923e+01 # Hw SPCE
	+ 1031 342 7 0.424 -8.535414e+00 -1.139997e+01 -2.349888e+00 # Hw SPCE
	+ 1032 342 8 -0.848 -8.460360e+00 -1.083758e+01 -1.526432e+00 # Ow SPCE
	+ 1033 342 7 0.424 -8.634073e+00 -1.140266e+01 -7.198930e-01 # Hw SPCE
	+ 1034 343 7 0.424 1.140369e+01 -2.493969e+00 -6.266498e+00 # Hw SPCE
	+ 1035 343 8 -0.848 1.136408e+01 -2.137162e+00 -7.199836e+00 # Ow SPCE
	+ 1036 343 7 0.424 1.141430e+01 -1.138677e+00 -7.177374e+00 # Hw SPCE
	+ 1037 344 7 0.424 1.140278e+01 -3.920090e+00 -3.452819e+00 # Hw SPCE
	+ 1038 344 8 -0.848 1.095880e+01 -3.146518e+00 -3.000636e+00 # Ow SPCE
	+ 1039 344 7 0.424 1.141001e+01 -2.296959e+00 -3.273883e+00 # Hw SPCE
	+ 1040 345 7 0.424 5.433106e+00 -2.904278e+00 -3.861121e+00 # Hw SPCE
	+ 1041 345 8 -0.848 4.518072e+00 -2.763881e+00 -4.239278e+00 # Ow SPCE
	+ 1042 345 7 0.424 4.017509e+00 -2.113448e+00 -3.667987e+00 # Hw SPCE
	+ 1043 346 7 0.424 2.439068e+00 1.634801e+00 3.117307e+00 # Hw SPCE
	+ 1044 346 8 -0.848 3.335346e+00 1.636277e+00 2.673818e+00 # Ow SPCE
	+ 1045 346 7 0.424 3.519737e+00 7.306690e-01 2.291883e+00 # Hw SPCE
	+ 1046 347 7 0.424 1.019880e+01 1.138168e+01 1.388952e+00 # Hw SPCE
	+ 1047 347 8 -0.848 1.118206e+01 1.128757e+01 1.232880e+00 # Ow SPCE
	+ 1048 347 7 0.424 1.137491e+01 1.138068e+01 2.560800e-01 # Hw SPCE
	+ 1049 348 7 0.424 -2.868685e+00 2.370345e+00 -4.730381e+00 # Hw SPCE
	+ 1050 348 8 -0.848 -3.262546e+00 2.386979e+00 -5.649400e+00 # Ow SPCE
	+ 1051 348 7 0.424 -2.575479e+00 2.709062e+00 -6.300708e+00 # Hw SPCE
	+ 1052 349 7 0.424 -1.139800e+01 -3.733391e+00 -7.578013e+00 # Hw SPCE
	+ 1053 349 8 -0.848 -1.141349e+01 -4.659823e+00 -7.201871e+00 # Ow SPCE
	+ 1054 349 7 0.424 -1.051166e+01 -4.884942e+00 -6.833066e+00 # Hw SPCE
	+ 1055 350 7 0.424 1.017000e-02 8.512430e-01 -5.474616e+00 # Hw SPCE
	+ 1056 350 8 -0.848 8.017330e-01 1.456860e+00 -5.393032e+00 # Ow SPCE
	+ 1057 350 7 0.424 4.919770e-01 2.383237e+00 -5.178846e+00 # Hw SPCE
	+ 1058 351 7 0.424 2.176588e+00 1.140173e+01 -1.048294e+01 # Hw SPCE
	+ 1059 351 8 -0.848 1.279981e+00 1.107658e+01 -1.018232e+01 # Ow SPCE
	+ 1060 351 7 0.424 1.384556e+00 1.053326e+01 -9.349332e+00 # Hw SPCE
	+ 1061 352 7 0.424 3.987510e-01 -6.879172e+00 -2.447579e+00 # Hw SPCE
	+ 1062 352 8 -0.848 -1.671340e-01 -6.069918e+00 -2.605320e+00 # Ow SPCE
	+ 1063 352 7 0.424 2.919480e-01 -5.264109e+00 -2.231267e+00 # Hw SPCE
	+ 1064 353 7 0.424 8.807161e+00 -5.562229e+00 5.462933e+00 # Hw SPCE
	+ 1065 353 8 -0.848 7.822498e+00 -5.462782e+00 5.319585e+00 # Ow SPCE
	+ 1066 353 7 0.424 7.657037e+00 -4.793422e+00 4.595306e+00 # Hw SPCE
	+ 1067 354 7 0.424 -1.007086e+01 8.283920e+00 -3.301073e+00 # Hw SPCE
	+ 1068 354 8 -0.848 -9.107346e+00 8.330730e+00 -3.564613e+00 # Ow SPCE
	+ 1069 354 7 0.424 -8.814505e+00 7.441728e+00 -3.916635e+00 # Hw SPCE
	+ 1070 355 7 0.424 6.541665e+00 1.140185e+01 6.938933e+00 # Hw SPCE
	+ 1071 355 8 -0.848 7.348701e+00 1.081189e+01 6.913656e+00 # Ow SPCE
	+ 1072 355 7 0.424 8.172086e+00 1.137594e+01 6.851301e+00 # Hw SPCE
	+ 1073 356 7 0.424 1.376664e+00 1.139109e+01 -2.990883e+00 # Hw SPCE
	+ 1074 356 8 -0.848 2.082163e+00 1.113762e+01 -3.652718e+00 # Ow SPCE
	+ 1075 356 7 0.424 1.787053e+00 1.140007e+01 -4.571429e+00 # Hw SPCE
	+ 1076 357 7 0.424 -2.416764e+00 -7.852200e-01 -3.924778e+00 # Hw SPCE
	+ 1077 357 8 -0.848 -2.608735e+00 -1.528863e+00 -4.565201e+00 # Ow SPCE
	+ 1078 357 7 0.424 -2.557615e+00 -2.404255e+00 -4.084499e+00 # Hw SPCE
	+ 1079 358 7 0.424 -1.652816e+00 -2.035246e+00 -9.604180e-01 # Hw SPCE
	+ 1080 358 8 -0.848 -9.684020e-01 -2.485966e+00 -3.873320e-01 # Ow SPCE
	+ 1081 358 7 0.424 -1.228614e+00 -3.441145e+00 -2.461880e-01 # Hw SPCE
	+ 1082 359 7 0.424 8.876415e+00 9.519043e+00 -5.731353e+00 # Hw SPCE
	+ 1083 359 8 -0.848 8.287011e+00 9.780121e+00 -6.495840e+00 # Ow SPCE
	+ 1084 359 7 0.424 8.465079e+00 1.073235e+01 -6.743929e+00 # Hw SPCE
	+ 1085 360 7 0.424 3.460110e+00 8.459645e+00 -4.108028e+00 # Hw SPCE
	+ 1086 360 8 -0.848 4.262708e+00 8.004795e+00 -4.493965e+00 # Ow SPCE
	+ 1087 360 7 0.424 4.045043e+00 7.663922e+00 -5.408529e+00 # Hw SPCE
	+ 1088 361 7 0.424 1.140370e+01 5.992628e+00 -9.931895e+00 # Hw SPCE
	+ 1089 361 8 -0.848 1.140384e+01 5.210091e+00 -1.055450e+01 # Ow SPCE
	+ 1090 361 7 0.424 1.094227e+01 5.461038e+00 -1.140536e+01 # Hw SPCE
	+
	+Bonds
	+
	+ 1 1 2 1 # CT-CT
	+ 2 2 3 2 # HC-CT
	+ 3 2 4 2 # HC-CT
	+ 4 2 5 2 # HC-CT
	+ 5 2 6 1 # HC-CT
	+ 6 2 7 1 # HC-CT
	+ 7 2 8 1 # HC-CT
	+ 8 3 9 1 # CT-OH
	+ 9 4 10 9 # HO-OH
	+ 10 5 12 11 # Ow-Hw
	+ 11 5 13 12 # Ow-Hw
	+ 12 5 15 14 # Ow-Hw
	+ 13 5 16 15 # Ow-Hw
	+ 14 5 18 17 # Ow-Hw
	+ 15 5 19 18 # Ow-Hw
	+ 16 5 21 20 # Ow-Hw
	+ 17 5 22 21 # Ow-Hw
	+ 18 5 24 23 # Ow-Hw
	+ 19 5 25 24 # Ow-Hw
	+ 20 5 27 26 # Ow-Hw
	+ 21 5 28 27 # Ow-Hw
	+ 22 5 30 29 # Ow-Hw
	+ 23 5 31 30 # Ow-Hw
	+ 24 5 33 32 # Ow-Hw
	+ 25 5 34 33 # Ow-Hw
	+ 26 5 36 35 # Ow-Hw
	+ 27 5 37 36 # Ow-Hw
	+ 28 5 39 38 # Ow-Hw
	+ 29 5 40 39 # Ow-Hw
	+ 30 5 42 41 # Ow-Hw
	+ 31 5 43 42 # Ow-Hw
	+ 32 5 45 44 # Ow-Hw
	+ 33 5 46 45 # Ow-Hw
	+ 34 5 48 47 # Ow-Hw
	+ 35 5 49 48 # Ow-Hw
	+ 36 5 51 50 # Ow-Hw
	+ 37 5 52 51 # Ow-Hw
	+ 38 5 54 53 # Ow-Hw
	+ 39 5 55 54 # Ow-Hw
	+ 40 5 57 56 # Ow-Hw
	+ 41 5 58 57 # Ow-Hw
	+ 42 5 60 59 # Ow-Hw
	+ 43 5 61 60 # Ow-Hw
	+ 44 5 63 62 # Ow-Hw
	+ 45 5 64 63 # Ow-Hw
	+ 46 5 66 65 # Ow-Hw
	+ 47 5 67 66 # Ow-Hw
	+ 48 5 69 68 # Ow-Hw
	+ 49 5 70 69 # Ow-Hw
	+ 50 5 72 71 # Ow-Hw
	+ 51 5 73 72 # Ow-Hw
	+ 52 5 75 74 # Ow-Hw
	+ 53 5 76 75 # Ow-Hw
	+ 54 5 78 77 # Ow-Hw
	+ 55 5 79 78 # Ow-Hw
	+ 56 5 81 80 # Ow-Hw
	+ 57 5 82 81 # Ow-Hw
	+ 58 5 84 83 # Ow-Hw
	+ 59 5 85 84 # Ow-Hw
	+ 60 5 87 86 # Ow-Hw
	+ 61 5 88 87 # Ow-Hw
	+ 62 5 90 89 # Ow-Hw
	+ 63 5 91 90 # Ow-Hw
	+ 64 5 93 92 # Ow-Hw
	+ 65 5 94 93 # Ow-Hw
	+ 66 5 96 95 # Ow-Hw
	+ 67 5 97 96 # Ow-Hw
	+ 68 5 99 98 # Ow-Hw
	+ 69 5 100 99 # Ow-Hw
	+ 70 5 102 101 # Ow-Hw
	+ 71 5 103 102 # Ow-Hw
	+ 72 5 105 104 # Ow-Hw
	+ 73 5 106 105 # Ow-Hw
	+ 74 5 108 107 # Ow-Hw
	+ 75 5 109 108 # Ow-Hw
	+ 76 5 111 110 # Ow-Hw
	+ 77 5 112 111 # Ow-Hw
	+ 78 5 114 113 # Ow-Hw
	+ 79 5 115 114 # Ow-Hw
	+ 80 5 117 116 # Ow-Hw
	+ 81 5 118 117 # Ow-Hw
	+ 82 5 120 119 # Ow-Hw
	+ 83 5 121 120 # Ow-Hw
	+ 84 5 123 122 # Ow-Hw
	+ 85 5 124 123 # Ow-Hw
	+ 86 5 126 125 # Ow-Hw
	+ 87 5 127 126 # Ow-Hw
	+ 88 5 129 128 # Ow-Hw
	+ 89 5 130 129 # Ow-Hw
	+ 90 5 132 131 # Ow-Hw
	+ 91 5 133 132 # Ow-Hw
	+ 92 5 135 134 # Ow-Hw
	+ 93 5 136 135 # Ow-Hw
	+ 94 5 138 137 # Ow-Hw
	+ 95 5 139 138 # Ow-Hw
	+ 96 5 141 140 # Ow-Hw
	+ 97 5 142 141 # Ow-Hw
	+ 98 5 144 143 # Ow-Hw
	+ 99 5 145 144 # Ow-Hw
	+ 100 5 147 146 # Ow-Hw
	+ 101 5 148 147 # Ow-Hw
	+ 102 5 150 149 # Ow-Hw
	+ 103 5 151 150 # Ow-Hw
	+ 104 5 153 152 # Ow-Hw
	+ 105 5 154 153 # Ow-Hw
	+ 106 5 156 155 # Ow-Hw
	+ 107 5 157 156 # Ow-Hw
	+ 108 5 159 158 # Ow-Hw
	+ 109 5 160 159 # Ow-Hw
	+ 110 5 162 161 # Ow-Hw
	+ 111 5 163 162 # Ow-Hw
	+ 112 5 165 164 # Ow-Hw
	+ 113 5 166 165 # Ow-Hw
	+ 114 5 168 167 # Ow-Hw
	+ 115 5 169 168 # Ow-Hw
	+ 116 5 171 170 # Ow-Hw
	+ 117 5 172 171 # Ow-Hw
	+ 118 5 174 173 # Ow-Hw
	+ 119 5 175 174 # Ow-Hw
	+ 120 5 177 176 # Ow-Hw
	+ 121 5 178 177 # Ow-Hw
	+ 122 5 180 179 # Ow-Hw
	+ 123 5 181 180 # Ow-Hw
	+ 124 5 183 182 # Ow-Hw
	+ 125 5 184 183 # Ow-Hw
	+ 126 5 186 185 # Ow-Hw
	+ 127 5 187 186 # Ow-Hw
	+ 128 5 189 188 # Ow-Hw
	+ 129 5 190 189 # Ow-Hw
	+ 130 5 192 191 # Ow-Hw
	+ 131 5 193 192 # Ow-Hw
	+ 132 5 195 194 # Ow-Hw
	+ 133 5 196 195 # Ow-Hw
	+ 134 5 198 197 # Ow-Hw
	+ 135 5 199 198 # Ow-Hw
	+ 136 5 201 200 # Ow-Hw
	+ 137 5 202 201 # Ow-Hw
	+ 138 5 204 203 # Ow-Hw
	+ 139 5 205 204 # Ow-Hw
	+ 140 5 207 206 # Ow-Hw
	+ 141 5 208 207 # Ow-Hw
	+ 142 5 210 209 # Ow-Hw
	+ 143 5 211 210 # Ow-Hw
	+ 144 5 213 212 # Ow-Hw
	+ 145 5 214 213 # Ow-Hw
	+ 146 5 216 215 # Ow-Hw
	+ 147 5 217 216 # Ow-Hw
	+ 148 5 219 218 # Ow-Hw
	+ 149 5 220 219 # Ow-Hw
	+ 150 5 222 221 # Ow-Hw
	+ 151 5 223 222 # Ow-Hw
	+ 152 5 225 224 # Ow-Hw
	+ 153 5 226 225 # Ow-Hw
	+ 154 5 228 227 # Ow-Hw
	+ 155 5 229 228 # Ow-Hw
	+ 156 5 231 230 # Ow-Hw
	+ 157 5 232 231 # Ow-Hw
	+ 158 5 234 233 # Ow-Hw
	+ 159 5 235 234 # Ow-Hw
	+ 160 5 237 236 # Ow-Hw
	+ 161 5 238 237 # Ow-Hw
	+ 162 5 240 239 # Ow-Hw
	+ 163 5 241 240 # Ow-Hw
	+ 164 5 243 242 # Ow-Hw
	+ 165 5 244 243 # Ow-Hw
	+ 166 5 246 245 # Ow-Hw
	+ 167 5 247 246 # Ow-Hw
	+ 168 5 249 248 # Ow-Hw
	+ 169 5 250 249 # Ow-Hw
	+ 170 5 252 251 # Ow-Hw
	+ 171 5 253 252 # Ow-Hw
	+ 172 5 255 254 # Ow-Hw
	+ 173 5 256 255 # Ow-Hw
	+ 174 5 258 257 # Ow-Hw
	+ 175 5 259 258 # Ow-Hw
	+ 176 5 261 260 # Ow-Hw
	+ 177 5 262 261 # Ow-Hw
	+ 178 5 264 263 # Ow-Hw
	+ 179 5 265 264 # Ow-Hw
	+ 180 5 267 266 # Ow-Hw
	+ 181 5 268 267 # Ow-Hw
	+ 182 5 270 269 # Ow-Hw
	+ 183 5 271 270 # Ow-Hw
	+ 184 5 273 272 # Ow-Hw
	+ 185 5 274 273 # Ow-Hw
	+ 186 5 276 275 # Ow-Hw
	+ 187 5 277 276 # Ow-Hw
	+ 188 5 279 278 # Ow-Hw
	+ 189 5 280 279 # Ow-Hw
	+ 190 5 282 281 # Ow-Hw
	+ 191 5 283 282 # Ow-Hw
	+ 192 5 285 284 # Ow-Hw
	+ 193 5 286 285 # Ow-Hw
	+ 194 5 288 287 # Ow-Hw
	+ 195 5 289 288 # Ow-Hw
	+ 196 5 291 290 # Ow-Hw
	+ 197 5 292 291 # Ow-Hw
	+ 198 5 294 293 # Ow-Hw
	+ 199 5 295 294 # Ow-Hw
	+ 200 5 297 296 # Ow-Hw
	+ 201 5 298 297 # Ow-Hw
	+ 202 5 300 299 # Ow-Hw
	+ 203 5 301 300 # Ow-Hw
	+ 204 5 303 302 # Ow-Hw
	+ 205 5 304 303 # Ow-Hw
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	+
	+Angles
	+
	+ 1 1 2 1 6 # HC-CT-CT
	+ 2 1 2 1 7 # HC-CT-CT
	+ 3 1 2 1 8 # HC-CT-CT
	+ 4 2 2 1 9 # CT-CT-OH
	+ 5 3 6 1 7 # HC-CT-HC
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	+ 11 1 1 2 3 # HC-CT-CT
	+ 12 1 1 2 4 # HC-CT-CT
	+ 13 1 1 2 5 # HC-CT-CT
	+ 14 3 3 2 4 # HC-CT-HC
	+ 15 3 3 2 5 # HC-CT-HC
	+ 16 3 4 2 5 # HC-CT-HC
	+ 17 5 1 9 10 # CT-OH-HO
	+ 18 6 11 12 13 # Hw-Ow-Hw
	+ 19 6 14 15 16 # Hw-Ow-Hw
	+ 20 6 17 18 19 # Hw-Ow-Hw
	+ 21 6 20 21 22 # Hw-Ow-Hw
	+ 22 6 23 24 25 # Hw-Ow-Hw
	+ 23 6 26 27 28 # Hw-Ow-Hw
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	+ 38 6 71 72 73 # Hw-Ow-Hw
	+ 39 6 74 75 76 # Hw-Ow-Hw
	+ 40 6 77 78 79 # Hw-Ow-Hw
	+ 41 6 80 81 82 # Hw-Ow-Hw
	+ 42 6 83 84 85 # Hw-Ow-Hw
	+ 43 6 86 87 88 # Hw-Ow-Hw
	+ 44 6 89 90 91 # Hw-Ow-Hw
	+ 45 6 92 93 94 # Hw-Ow-Hw
	+ 46 6 95 96 97 # Hw-Ow-Hw
	+ 47 6 98 99 100 # Hw-Ow-Hw
	+ 48 6 101 102 103 # Hw-Ow-Hw
	+ 49 6 104 105 106 # Hw-Ow-Hw
	+ 50 6 107 108 109 # Hw-Ow-Hw
	+ 51 6 110 111 112 # Hw-Ow-Hw
	+ 52 6 113 114 115 # Hw-Ow-Hw
	+ 53 6 116 117 118 # Hw-Ow-Hw
	+ 54 6 119 120 121 # Hw-Ow-Hw
	+ 55 6 122 123 124 # Hw-Ow-Hw
	+ 56 6 125 126 127 # Hw-Ow-Hw
	+ 57 6 128 129 130 # Hw-Ow-Hw
	+ 58 6 131 132 133 # Hw-Ow-Hw
	+ 59 6 134 135 136 # Hw-Ow-Hw
	+ 60 6 137 138 139 # Hw-Ow-Hw
	+ 61 6 140 141 142 # Hw-Ow-Hw
	+ 62 6 143 144 145 # Hw-Ow-Hw
	+ 63 6 146 147 148 # Hw-Ow-Hw
	+ 64 6 149 150 151 # Hw-Ow-Hw
	+ 65 6 152 153 154 # Hw-Ow-Hw
	+ 66 6 155 156 157 # Hw-Ow-Hw
	+ 67 6 158 159 160 # Hw-Ow-Hw
	+ 68 6 161 162 163 # Hw-Ow-Hw
	+ 69 6 164 165 166 # Hw-Ow-Hw
	+ 70 6 167 168 169 # Hw-Ow-Hw
	+ 71 6 170 171 172 # Hw-Ow-Hw
	+ 72 6 173 174 175 # Hw-Ow-Hw
	+ 73 6 176 177 178 # Hw-Ow-Hw
	+ 74 6 179 180 181 # Hw-Ow-Hw
	+ 75 6 182 183 184 # Hw-Ow-Hw
	+ 76 6 185 186 187 # Hw-Ow-Hw
	+ 77 6 188 189 190 # Hw-Ow-Hw
	+ 78 6 191 192 193 # Hw-Ow-Hw
	+ 79 6 194 195 196 # Hw-Ow-Hw
	+ 80 6 197 198 199 # Hw-Ow-Hw
	+ 81 6 200 201 202 # Hw-Ow-Hw
	+ 82 6 203 204 205 # Hw-Ow-Hw
	+ 83 6 206 207 208 # Hw-Ow-Hw
	+ 84 6 209 210 211 # Hw-Ow-Hw
	+ 85 6 212 213 214 # Hw-Ow-Hw
	+ 86 6 215 216 217 # Hw-Ow-Hw
	+ 87 6 218 219 220 # Hw-Ow-Hw
	+ 88 6 221 222 223 # Hw-Ow-Hw
	+ 89 6 224 225 226 # Hw-Ow-Hw
	+ 90 6 227 228 229 # Hw-Ow-Hw
	+ 91 6 230 231 232 # Hw-Ow-Hw
	+ 92 6 233 234 235 # Hw-Ow-Hw
	+ 93 6 236 237 238 # Hw-Ow-Hw
	+ 94 6 239 240 241 # Hw-Ow-Hw
	+ 95 6 242 243 244 # Hw-Ow-Hw
	+ 96 6 245 246 247 # Hw-Ow-Hw
	+ 97 6 248 249 250 # Hw-Ow-Hw
	+ 98 6 251 252 253 # Hw-Ow-Hw
	+ 99 6 254 255 256 # Hw-Ow-Hw
	+ 100 6 257 258 259 # Hw-Ow-Hw
	+ 101 6 260 261 262 # Hw-Ow-Hw
	+ 102 6 263 264 265 # Hw-Ow-Hw
	+ 103 6 266 267 268 # Hw-Ow-Hw
	+ 104 6 269 270 271 # Hw-Ow-Hw
	+ 105 6 272 273 274 # Hw-Ow-Hw
	+ 106 6 275 276 277 # Hw-Ow-Hw
	+ 107 6 278 279 280 # Hw-Ow-Hw
	+ 108 6 281 282 283 # Hw-Ow-Hw
	+ 109 6 284 285 286 # Hw-Ow-Hw
	+ 110 6 287 288 289 # Hw-Ow-Hw
	+ 111 6 290 291 292 # Hw-Ow-Hw
	+ 112 6 293 294 295 # Hw-Ow-Hw
	+ 113 6 296 297 298 # Hw-Ow-Hw
	+ 114 6 299 300 301 # Hw-Ow-Hw
	+ 115 6 302 303 304 # Hw-Ow-Hw
	+ 116 6 305 306 307 # Hw-Ow-Hw
	+ 117 6 308 309 310 # Hw-Ow-Hw
	+ 118 6 311 312 313 # Hw-Ow-Hw
	+ 119 6 314 315 316 # Hw-Ow-Hw
	+ 120 6 317 318 319 # Hw-Ow-Hw
	+ 121 6 320 321 322 # Hw-Ow-Hw
	+ 122 6 323 324 325 # Hw-Ow-Hw
	+ 123 6 326 327 328 # Hw-Ow-Hw
	+ 124 6 329 330 331 # Hw-Ow-Hw
	+ 125 6 332 333 334 # Hw-Ow-Hw
	+ 126 6 335 336 337 # Hw-Ow-Hw
	+ 127 6 338 339 340 # Hw-Ow-Hw
	+ 128 6 341 342 343 # Hw-Ow-Hw
	+ 129 6 344 345 346 # Hw-Ow-Hw
	+ 130 6 347 348 349 # Hw-Ow-Hw
	+ 131 6 350 351 352 # Hw-Ow-Hw
	+ 132 6 353 354 355 # Hw-Ow-Hw
	+ 133 6 356 357 358 # Hw-Ow-Hw
	+ 134 6 359 360 361 # Hw-Ow-Hw
	+ 135 6 362 363 364 # Hw-Ow-Hw
	+ 136 6 365 366 367 # Hw-Ow-Hw
	+ 137 6 368 369 370 # Hw-Ow-Hw
	+ 138 6 371 372 373 # Hw-Ow-Hw
	+ 139 6 374 375 376 # Hw-Ow-Hw
	+ 140 6 377 378 379 # Hw-Ow-Hw
	+ 141 6 380 381 382 # Hw-Ow-Hw
	+ 142 6 383 384 385 # Hw-Ow-Hw
	+ 143 6 386 387 388 # Hw-Ow-Hw
	+ 144 6 389 390 391 # Hw-Ow-Hw
	+ 145 6 392 393 394 # Hw-Ow-Hw
	+ 146 6 395 396 397 # Hw-Ow-Hw
	+ 147 6 398 399 400 # Hw-Ow-Hw
	+ 148 6 401 402 403 # Hw-Ow-Hw
	+ 149 6 404 405 406 # Hw-Ow-Hw
	+ 150 6 407 408 409 # Hw-Ow-Hw
	+ 151 6 410 411 412 # Hw-Ow-Hw
	+ 152 6 413 414 415 # Hw-Ow-Hw
	+ 153 6 416 417 418 # Hw-Ow-Hw
	+ 154 6 419 420 421 # Hw-Ow-Hw
	+ 155 6 422 423 424 # Hw-Ow-Hw
	+ 156 6 425 426 427 # Hw-Ow-Hw
	+ 157 6 428 429 430 # Hw-Ow-Hw
	+ 158 6 431 432 433 # Hw-Ow-Hw
	+ 159 6 434 435 436 # Hw-Ow-Hw
	+ 160 6 437 438 439 # Hw-Ow-Hw
	+ 161 6 440 441 442 # Hw-Ow-Hw
	+ 162 6 443 444 445 # Hw-Ow-Hw
	+ 163 6 446 447 448 # Hw-Ow-Hw
	+ 164 6 449 450 451 # Hw-Ow-Hw
	+ 165 6 452 453 454 # Hw-Ow-Hw
	+ 166 6 455 456 457 # Hw-Ow-Hw
	+ 167 6 458 459 460 # Hw-Ow-Hw
	+ 168 6 461 462 463 # Hw-Ow-Hw
	+ 169 6 464 465 466 # Hw-Ow-Hw
	+ 170 6 467 468 469 # Hw-Ow-Hw
	+ 171 6 470 471 472 # Hw-Ow-Hw
	+ 172 6 473 474 475 # Hw-Ow-Hw
	+ 173 6 476 477 478 # Hw-Ow-Hw
	+ 174 6 479 480 481 # Hw-Ow-Hw
	+ 175 6 482 483 484 # Hw-Ow-Hw
	+ 176 6 485 486 487 # Hw-Ow-Hw
	+ 177 6 488 489 490 # Hw-Ow-Hw
	+ 178 6 491 492 493 # Hw-Ow-Hw
	+ 179 6 494 495 496 # Hw-Ow-Hw
	+ 180 6 497 498 499 # Hw-Ow-Hw
	+ 181 6 500 501 502 # Hw-Ow-Hw
	+ 182 6 503 504 505 # Hw-Ow-Hw
	+ 183 6 506 507 508 # Hw-Ow-Hw
	+ 184 6 509 510 511 # Hw-Ow-Hw
	+ 185 6 512 513 514 # Hw-Ow-Hw
	+ 186 6 515 516 517 # Hw-Ow-Hw
	+ 187 6 518 519 520 # Hw-Ow-Hw
	+ 188 6 521 522 523 # Hw-Ow-Hw
	+ 189 6 524 525 526 # Hw-Ow-Hw
	+ 190 6 527 528 529 # Hw-Ow-Hw
	+ 191 6 530 531 532 # Hw-Ow-Hw
	+ 192 6 533 534 535 # Hw-Ow-Hw
	+ 193 6 536 537 538 # Hw-Ow-Hw
	+ 194 6 539 540 541 # Hw-Ow-Hw
	+ 195 6 542 543 544 # Hw-Ow-Hw
	+ 196 6 545 546 547 # Hw-Ow-Hw
	+ 197 6 548 549 550 # Hw-Ow-Hw
	+ 198 6 551 552 553 # Hw-Ow-Hw
	+ 199 6 554 555 556 # Hw-Ow-Hw
	+ 200 6 557 558 559 # Hw-Ow-Hw
	+ 201 6 560 561 562 # Hw-Ow-Hw
	+ 202 6 563 564 565 # Hw-Ow-Hw
	+ 203 6 566 567 568 # Hw-Ow-Hw
	+ 204 6 569 570 571 # Hw-Ow-Hw
	+ 205 6 572 573 574 # Hw-Ow-Hw
	+ 206 6 575 576 577 # Hw-Ow-Hw
	+ 207 6 578 579 580 # Hw-Ow-Hw
	+ 208 6 581 582 583 # Hw-Ow-Hw
	+ 209 6 584 585 586 # Hw-Ow-Hw
	+ 210 6 587 588 589 # Hw-Ow-Hw
	+ 211 6 590 591 592 # Hw-Ow-Hw
	+ 212 6 593 594 595 # Hw-Ow-Hw
	+ 213 6 596 597 598 # Hw-Ow-Hw
	+ 214 6 599 600 601 # Hw-Ow-Hw
	+ 215 6 602 603 604 # Hw-Ow-Hw
	+ 216 6 605 606 607 # Hw-Ow-Hw
	+ 217 6 608 609 610 # Hw-Ow-Hw
	+ 218 6 611 612 613 # Hw-Ow-Hw
	+ 219 6 614 615 616 # Hw-Ow-Hw
	+ 220 6 617 618 619 # Hw-Ow-Hw
	+ 221 6 620 621 622 # Hw-Ow-Hw
	+ 222 6 623 624 625 # Hw-Ow-Hw
	+ 223 6 626 627 628 # Hw-Ow-Hw
	+ 224 6 629 630 631 # Hw-Ow-Hw
	+ 225 6 632 633 634 # Hw-Ow-Hw
	+ 226 6 635 636 637 # Hw-Ow-Hw
	+ 227 6 638 639 640 # Hw-Ow-Hw
	+ 228 6 641 642 643 # Hw-Ow-Hw
	+ 229 6 644 645 646 # Hw-Ow-Hw
	+ 230 6 647 648 649 # Hw-Ow-Hw
	+ 231 6 650 651 652 # Hw-Ow-Hw
	+ 232 6 653 654 655 # Hw-Ow-Hw
	+ 233 6 656 657 658 # Hw-Ow-Hw
	+ 234 6 659 660 661 # Hw-Ow-Hw
	+ 235 6 662 663 664 # Hw-Ow-Hw
	+ 236 6 665 666 667 # Hw-Ow-Hw
	+ 237 6 668 669 670 # Hw-Ow-Hw
	+ 238 6 671 672 673 # Hw-Ow-Hw
	+ 239 6 674 675 676 # Hw-Ow-Hw
	+ 240 6 677 678 679 # Hw-Ow-Hw
	+ 241 6 680 681 682 # Hw-Ow-Hw
	+ 242 6 683 684 685 # Hw-Ow-Hw
	+ 243 6 686 687 688 # Hw-Ow-Hw
	+ 244 6 689 690 691 # Hw-Ow-Hw
	+ 245 6 692 693 694 # Hw-Ow-Hw
	+ 246 6 695 696 697 # Hw-Ow-Hw
	+ 247 6 698 699 700 # Hw-Ow-Hw
	+ 248 6 701 702 703 # Hw-Ow-Hw
	+ 249 6 704 705 706 # Hw-Ow-Hw
	+ 250 6 707 708 709 # Hw-Ow-Hw
	+ 251 6 710 711 712 # Hw-Ow-Hw
	+ 252 6 713 714 715 # Hw-Ow-Hw
	+ 253 6 716 717 718 # Hw-Ow-Hw
	+ 254 6 719 720 721 # Hw-Ow-Hw
	+ 255 6 722 723 724 # Hw-Ow-Hw
	+ 256 6 725 726 727 # Hw-Ow-Hw
	+ 257 6 728 729 730 # Hw-Ow-Hw
	+ 258 6 731 732 733 # Hw-Ow-Hw
	+ 259 6 734 735 736 # Hw-Ow-Hw
	+ 260 6 737 738 739 # Hw-Ow-Hw
	+ 261 6 740 741 742 # Hw-Ow-Hw
	+ 262 6 743 744 745 # Hw-Ow-Hw
	+ 263 6 746 747 748 # Hw-Ow-Hw
	+ 264 6 749 750 751 # Hw-Ow-Hw
	+ 265 6 752 753 754 # Hw-Ow-Hw
	+ 266 6 755 756 757 # Hw-Ow-Hw
	+ 267 6 758 759 760 # Hw-Ow-Hw
	+ 268 6 761 762 763 # Hw-Ow-Hw
	+ 269 6 764 765 766 # Hw-Ow-Hw
	+ 270 6 767 768 769 # Hw-Ow-Hw
	+ 271 6 770 771 772 # Hw-Ow-Hw
	+ 272 6 773 774 775 # Hw-Ow-Hw
	+ 273 6 776 777 778 # Hw-Ow-Hw
	+ 274 6 779 780 781 # Hw-Ow-Hw
	+ 275 6 782 783 784 # Hw-Ow-Hw
	+ 276 6 785 786 787 # Hw-Ow-Hw
	+ 277 6 788 789 790 # Hw-Ow-Hw
	+ 278 6 791 792 793 # Hw-Ow-Hw
	+ 279 6 794 795 796 # Hw-Ow-Hw
	+ 280 6 797 798 799 # Hw-Ow-Hw
	+ 281 6 800 801 802 # Hw-Ow-Hw
	+ 282 6 803 804 805 # Hw-Ow-Hw
	+ 283 6 806 807 808 # Hw-Ow-Hw
	+ 284 6 809 810 811 # Hw-Ow-Hw
	+ 285 6 812 813 814 # Hw-Ow-Hw
	+ 286 6 815 816 817 # Hw-Ow-Hw
	+ 287 6 818 819 820 # Hw-Ow-Hw
	+ 288 6 821 822 823 # Hw-Ow-Hw
	+ 289 6 824 825 826 # Hw-Ow-Hw
	+ 290 6 827 828 829 # Hw-Ow-Hw
	+ 291 6 830 831 832 # Hw-Ow-Hw
	+ 292 6 833 834 835 # Hw-Ow-Hw
	+ 293 6 836 837 838 # Hw-Ow-Hw
	+ 294 6 839 840 841 # Hw-Ow-Hw
	+ 295 6 842 843 844 # Hw-Ow-Hw
	+ 296 6 845 846 847 # Hw-Ow-Hw
	+ 297 6 848 849 850 # Hw-Ow-Hw
	+ 298 6 851 852 853 # Hw-Ow-Hw
	+ 299 6 854 855 856 # Hw-Ow-Hw
	+ 300 6 857 858 859 # Hw-Ow-Hw
	+ 301 6 860 861 862 # Hw-Ow-Hw
	+ 302 6 863 864 865 # Hw-Ow-Hw
	+ 303 6 866 867 868 # Hw-Ow-Hw
	+ 304 6 869 870 871 # Hw-Ow-Hw
	+ 305 6 872 873 874 # Hw-Ow-Hw
	+ 306 6 875 876 877 # Hw-Ow-Hw
	+ 307 6 878 879 880 # Hw-Ow-Hw
	+ 308 6 881 882 883 # Hw-Ow-Hw
	+ 309 6 884 885 886 # Hw-Ow-Hw
	+ 310 6 887 888 889 # Hw-Ow-Hw
	+ 311 6 890 891 892 # Hw-Ow-Hw
	+ 312 6 893 894 895 # Hw-Ow-Hw
	+ 313 6 896 897 898 # Hw-Ow-Hw
	+ 314 6 899 900 901 # Hw-Ow-Hw
	+ 315 6 902 903 904 # Hw-Ow-Hw
	+ 316 6 905 906 907 # Hw-Ow-Hw
	+ 317 6 908 909 910 # Hw-Ow-Hw
	+ 318 6 911 912 913 # Hw-Ow-Hw
	+ 319 6 914 915 916 # Hw-Ow-Hw
	+ 320 6 917 918 919 # Hw-Ow-Hw
	+ 321 6 920 921 922 # Hw-Ow-Hw
	+ 322 6 923 924 925 # Hw-Ow-Hw
	+ 323 6 926 927 928 # Hw-Ow-Hw
	+ 324 6 929 930 931 # Hw-Ow-Hw
	+ 325 6 932 933 934 # Hw-Ow-Hw
	+ 326 6 935 936 937 # Hw-Ow-Hw
	+ 327 6 938 939 940 # Hw-Ow-Hw
	+ 328 6 941 942 943 # Hw-Ow-Hw
	+ 329 6 944 945 946 # Hw-Ow-Hw
	+ 330 6 947 948 949 # Hw-Ow-Hw
	+ 331 6 950 951 952 # Hw-Ow-Hw
	+ 332 6 953 954 955 # Hw-Ow-Hw
	+ 333 6 956 957 958 # Hw-Ow-Hw
	+ 334 6 959 960 961 # Hw-Ow-Hw
	+ 335 6 962 963 964 # Hw-Ow-Hw
	+ 336 6 965 966 967 # Hw-Ow-Hw
	+ 337 6 968 969 970 # Hw-Ow-Hw
	+ 338 6 971 972 973 # Hw-Ow-Hw
	+ 339 6 974 975 976 # Hw-Ow-Hw
	+ 340 6 977 978 979 # Hw-Ow-Hw
	+ 341 6 980 981 982 # Hw-Ow-Hw
	+ 342 6 983 984 985 # Hw-Ow-Hw
	+ 343 6 986 987 988 # Hw-Ow-Hw
	+ 344 6 989 990 991 # Hw-Ow-Hw
	+ 345 6 992 993 994 # Hw-Ow-Hw
	+ 346 6 995 996 997 # Hw-Ow-Hw
	+ 347 6 998 999 1000 # Hw-Ow-Hw
	+ 348 6 1001 1002 1003 # Hw-Ow-Hw
	+ 349 6 1004 1005 1006 # Hw-Ow-Hw
	+ 350 6 1007 1008 1009 # Hw-Ow-Hw
	+ 351 6 1010 1011 1012 # Hw-Ow-Hw
	+ 352 6 1013 1014 1015 # Hw-Ow-Hw
	+ 353 6 1016 1017 1018 # Hw-Ow-Hw
	+ 354 6 1019 1020 1021 # Hw-Ow-Hw
	+ 355 6 1022 1023 1024 # Hw-Ow-Hw
	+ 356 6 1025 1026 1027 # Hw-Ow-Hw
	+ 357 6 1028 1029 1030 # Hw-Ow-Hw
	+ 358 6 1031 1032 1033 # Hw-Ow-Hw
	+ 359 6 1034 1035 1036 # Hw-Ow-Hw
	+ 360 6 1037 1038 1039 # Hw-Ow-Hw
	+ 361 6 1040 1041 1042 # Hw-Ow-Hw
	+ 362 6 1043 1044 1045 # Hw-Ow-Hw
	+ 363 6 1046 1047 1048 # Hw-Ow-Hw
	+ 364 6 1049 1050 1051 # Hw-Ow-Hw
	+ 365 6 1052 1053 1054 # Hw-Ow-Hw
	+ 366 6 1055 1056 1057 # Hw-Ow-Hw
	+ 367 6 1058 1059 1060 # Hw-Ow-Hw
	+ 368 6 1061 1062 1063 # Hw-Ow-Hw
	+ 369 6 1064 1065 1066 # Hw-Ow-Hw
	+ 370 6 1067 1068 1069 # Hw-Ow-Hw
	+ 371 6 1070 1071 1072 # Hw-Ow-Hw
	+ 372 6 1073 1074 1075 # Hw-Ow-Hw
	+ 373 6 1076 1077 1078 # Hw-Ow-Hw
	+ 374 6 1079 1080 1081 # Hw-Ow-Hw
	+ 375 6 1082 1083 1084 # Hw-Ow-Hw
	+ 376 6 1085 1086 1087 # Hw-Ow-Hw
	+ 377 6 1088 1089 1090 # Hw-Ow-Hw
	+
	+Dihedrals
	+
	+ 1 1 3 2 1 6 # HC-CT-CT-HC
	+ 2 1 3 2 1 7 # HC-CT-CT-HC
	+ 3 1 3 2 1 8 # HC-CT-CT-HC
	+ 4 2 3 2 1 9 # HC-CT-CT-OH
	+ 5 1 4 2 1 6 # HC-CT-CT-HC
	+ 6 1 4 2 1 7 # HC-CT-CT-HC
	+ 7 1 4 2 1 8 # HC-CT-CT-HC
	+ 8 2 4 2 1 9 # HC-CT-CT-OH
	+ 9 1 5 2 1 6 # HC-CT-CT-HC
	+ 10 1 5 2 1 7 # HC-CT-CT-HC
	+ 11 1 5 2 1 8 # HC-CT-CT-HC
	+ 12 2 5 2 1 9 # HC-CT-CT-OH
	+ 13 3 10 9 1 2 # CT-CT-OH-HO
	+ 14 4 10 9 1 6 # HC-CT-OH-HO
	+ 15 4 10 9 1 7 # HC-CT-OH-HO
	+ 16 4 10 9 1 8 # HC-CT-OH-HO
	+
	diff --git a/examples/USER/fep/CC-CO/fep01/fep01.lmp b/examples/USER/fep/CC-CO/fep01/fep01.lmp
	new file mode 100644
	index 000000000..783b0f27c
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/fep01/fep01.lmp
	@@ -0,0 +1,22 @@
	+# Time-averaged data for fix fFEP
	+# TimeStep c_cFEP[1] c_cFEP[2]
	+125000 0.205889 0.714253
	+250000 0.164934 0.765732
	+375000 0.131935 0.809532
	+500000 0.09771 0.859006
	+625000 0.0688602 0.903005
	+750000 0.0356141 0.958919
	+875000 -0.00180317 1.02349
	+1000000 -0.0317681 1.08115
	+1125000 -0.0686221 1.15601
	+1250000 -0.117495 1.2677
	+1375000 -0.140627 1.31823
	+1500000 -0.179791 1.41782
	+1625000 -0.233651 1.57071
	+1750000 -0.284345 1.71981
	+1875000 -0.367527 2.01219
	+2000000 -0.480496 2.54915
	+2125000 -0.644218 3.47978
	+2250000 -0.898797 5.57997
	+2375000 -1.1516 8.56702
	+2500000 -1.36364 12.2295
	diff --git a/examples/USER/fep/CC-CO/fep01/in.fep01 b/examples/USER/fep/CC-CO/fep01/in.fep01
	new file mode 100644
	index 000000000..c6276f390
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/fep01/in.fep01
	@@ -0,0 +1,143 @@
	+# created by fftool
	+
	+units real
	+boundary p p p
	+
	+atom_style full
	+bond_style harmonic
	+angle_style harmonic
	+dihedral_style opls
	+special_bonds lj/coul 0.0 0.0 0.5
	+
	+read_data data.0.lmp
	+# read_restart restart.*.lmp
	+# reset_timestep 0
	+
	+pair_style hybrid lj/cut/coul/long 10.0 10.0 &
	+ lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
	+pair_modify tail no
	+kspace_style pppm 1.0e-4
	+
	+pair_coeff 1 1 none # C-CO C-CO
	+pair_coeff 1 2 none # C-CO C-D
	+pair_coeff 1 3 none # C-CO H-D
	+pair_coeff 1 4 none # C-CO H-H1
	+pair_coeff 1 5 none # C-CO OHD-
	+pair_coeff 1 6 none # C-CO HOD-
	+pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # C-CO Hw
	+pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # C-CO Ow
	+pair_coeff 2 2 none # C-D C-D
	+pair_coeff 2 3 none # C-D H-D
	+pair_coeff 2 4 none # C-D H-H1
	+pair_coeff 2 5 none # C-D OHD-
	+pair_coeff 2 6 none # C-D HOD-
	+pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # C-D Hw
	+pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 1.0 # C-D Ow
	+pair_coeff 3 3 none # H-D H-D
	+pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 1.0 # H-D H-H1
	+pair_coeff 3 5 none # H-D OHD-
	+pair_coeff 3 6 none # H-D HOD-
	+pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H-D Hw
	+pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow
	+pair_coeff 4 4 none # H-H1 H-H1
	+pair_coeff 4 5 none # H-H1 OHD-
	+pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # H-H1 HOD-
	+pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H-H1 Hw
	+pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H-H1 Ow
	+pair_coeff 5 5 none # OHD- OHD-
	+pair_coeff 5 6 none # OHD- HOD-
	+pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # OHD- Hw
	+pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 0.0 # OHD- Ow
	+pair_coeff 6 6 none # HOD- HOD-
	+pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HOD- Hw
	+pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 0.0 # HOD- Ow
	+pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
	+pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow
	+pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow
	+
	+variable nsteps equal 25000
	+variable nprint equal ${nsteps}/500
	+variable ndump equal ${nsteps}/100
	+# variable nrestart equal ${nsteps}/10
	+
	+variable temp equal 300.0
	+variable press equal 1.0
	+
	+neighbor 2.0 bin
	+
	+timestep 2.0
	+
	+# velocity all create ${temp} 12345
	+
	+thermo_style multi
	+thermo ${nprint}
	+
	+fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
	+
	+fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
	+
	+run 10000
	+reset_timestep 0
	+write_restart init.restart
	+
	+
	+variable lambda equal ramp(0.0,1.0)
	+variable minusl equal 1.0-v_lambda
	+variable q1 equal 0.145v_lambda-0.180(1.0-v_lambda)
	+variable q2 equal -0.180*(1.0-v_lambda)
	+variable q3 equal 0.060*(1.0-v_lambda)
	+variable q4 equal 0.040v_lambda+0.060(1.0-v_lambda)
	+variable q5 equal -0.683*v_lambda
	+variable q6 equal 0.418*v_lambda
	+
	+fix fADAPT all adapt/fep 125000 &
	+ pair lj/cut/coul/long/soft lambda 23 78 v_minusl &
	+ pair lj/cut/coul/long/soft lambda 3 4 v_minusl &
	+ pair lj/cut/coul/long/soft lambda 4 6 v_lambda &
	+ pair lj/cut/coul/long/soft lambda 56 78 v_lambda &
	+ atom charge 1 v_q1 &
	+ atom charge 2 v_q2 &
	+ atom charge 3 v_q3 &
	+ atom charge 4 v_q4 &
	+ atom charge 5 v_q5 &
	+ atom charge 6 v_q6 &
	+ after yes
	+
	+variable dlambda equal 0.05
	+variable minusdl equal -0.05
	+variable dq1 equal 0.145v_dlambda+0.180v_dlambda
	+variable dq2 equal 0.180*v_dlambda
	+variable dq3 equal -0.060*v_dlambda
	+variable dq4 equal 0.040v_dlambda-0.060v_dlambda
	+variable dq5 equal -0.683*v_dlambda
	+variable dq6 equal 0.418*v_dlambda
	+
	+compute cFEP all fep ${temp} &
	+ pair lj/cut/coul/long/soft lambda 23 78 v_minusdl &
	+ pair lj/cut/coul/long/soft lambda 3 4 v_minusdl &
	+ pair lj/cut/coul/long/soft lambda 4 6 v_dlambda &
	+ pair lj/cut/coul/long/soft lambda 56 78 v_dlambda &
	+ atom charge 1 v_dq1 &
	+ atom charge 2 v_dq2 &
	+ atom charge 3 v_dq3 &
	+ atom charge 4 v_dq4 &
	+ atom charge 5 v_dq5 &
	+ atom charge 6 v_dq6
	+
	+fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep01.lmp
	+
	+# compute cRDF all rdf 100 1 1
	+# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
	+
	+compute cMSD all msd
	+fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+
	+dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	+dump_modify dCONF element C C H H O H H O
	+
	+# restart ${nrestart} restart.*.lmp
	+
	+run ${nsteps}
	+
	+write_restart restart.*.lmp
	+write_data data.*.lmp
	diff --git a/examples/USER/fep/CC-CO/fep01/in.fep01.lmp b/examples/USER/fep/CC-CO/fep01/in.fep01.lmp
	new file mode 100644
	index 000000000..727140f53
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/fep01/in.fep01.lmp
	@@ -0,0 +1,142 @@
	+# created by fftool
	+
	+units real
	+boundary p p p
	+
	+atom_style full
	+bond_style harmonic
	+angle_style harmonic
	+dihedral_style opls
	+special_bonds lj/coul 0.0 0.0 0.5
	+
	+read_data data.0.lmp
	+# read_restart restart.*.lmp
	+# reset_timestep 0
	+
	+pair_style hybrid lj/cut/coul/long 10.0 10.0 &
	+ lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
	+pair_modify tail no
	+kspace_style pppm 1.0e-4
	+
	+pair_coeff 1 1 none # C-CO C-CO
	+pair_coeff 1 2 none # C-CO C-D
	+pair_coeff 1 3 none # C-CO H-D
	+pair_coeff 1 4 none # C-CO H-H1
	+pair_coeff 1 5 none # C-CO OHD-
	+pair_coeff 1 6 none # C-CO HOD-
	+pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # C-CO Hw
	+pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # C-CO Ow
	+pair_coeff 2 2 none # C-D C-D
	+pair_coeff 2 3 none # C-D H-D
	+pair_coeff 2 4 none # C-D H-H1
	+pair_coeff 2 5 none # C-D OHD-
	+pair_coeff 2 6 none # C-D HOD-
	+pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # C-D Hw
	+pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 1.0 # C-D Ow
	+pair_coeff 3 3 none # H-D H-D
	+pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 1.0 # H-D H-H1
	+pair_coeff 3 5 none # H-D OHD-
	+pair_coeff 3 6 none # H-D HOD-
	+pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H-D Hw
	+pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow
	+pair_coeff 4 4 none # H-H1 H-H1
	+pair_coeff 4 5 none # H-H1 OHD-
	+pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # H-H1 HOD-
	+pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H-H1 Hw
	+pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H-H1 Ow
	+pair_coeff 5 5 none # OHD- OHD-
	+pair_coeff 5 6 none # OHD- HOD-
	+pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # OHD- Hw
	+pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 0.0 # OHD- Ow
	+pair_coeff 6 6 none # HOD- HOD-
	+pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HOD- Hw
	+pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 0.0 # HOD- Ow
	+pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
	+pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow
	+pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow
	+
	+variable nsteps equal 2500000
	+variable nprint equal ${nsteps}/500
	+variable ndump equal ${nsteps}/100
	+# variable nrestart equal ${nsteps}/10
	+
	+variable temp equal 300.0
	+variable press equal 1.0
	+
	+neighbor 2.0 bin
	+
	+timestep 2.0
	+
	+velocity all create ${temp} 12345
	+
	+thermo_style multi
	+thermo ${nprint}
	+
	+fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
	+
	+fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
	+
	+run 250000
	+reset_timestep 0
	+
	+
	+variable lambda equal ramp(0.0,1.0)
	+variable minusl equal 1.0-v_lambda
	+variable q1 equal 0.145v_lambda-0.180(1.0-v_lambda)
	+variable q2 equal -0.180*(1.0-v_lambda)
	+variable q3 equal 0.060*(1.0-v_lambda)
	+variable q4 equal 0.040v_lambda+0.060(1.0-v_lambda)
	+variable q5 equal -0.683*v_lambda
	+variable q6 equal 0.418*v_lambda
	+
	+fix fADAPT all adapt/fep 125000 &
	+ pair lj/cut/coul/long/soft lambda 23 78 v_minusl &
	+ pair lj/cut/coul/long/soft lambda 3 4 v_minusl &
	+ pair lj/cut/coul/long/soft lambda 4 6 v_lambda &
	+ pair lj/cut/coul/long/soft lambda 56 78 v_lambda &
	+ atom charge 1 v_q1 &
	+ atom charge 2 v_q2 &
	+ atom charge 3 v_q3 &
	+ atom charge 4 v_q4 &
	+ atom charge 5 v_q5 &
	+ atom charge 6 v_q6 &
	+ after yes
	+
	+variable dlambda equal 0.05
	+variable minusdl equal -0.05
	+variable dq1 equal 0.145v_dlambda+0.180v_dlambda
	+variable dq2 equal 0.180*v_dlambda
	+variable dq3 equal -0.060*v_dlambda
	+variable dq4 equal 0.040v_dlambda-0.060v_dlambda
	+variable dq5 equal -0.683*v_dlambda
	+variable dq6 equal 0.418*v_dlambda
	+
	+compute cFEP all fep ${temp} &
	+ pair lj/cut/coul/long/soft lambda 23 78 v_minusdl &
	+ pair lj/cut/coul/long/soft lambda 3 4 v_minusdl &
	+ pair lj/cut/coul/long/soft lambda 4 6 v_dlambda &
	+ pair lj/cut/coul/long/soft lambda 56 78 v_dlambda &
	+ atom charge 1 v_dq1 &
	+ atom charge 2 v_dq2 &
	+ atom charge 3 v_dq3 &
	+ atom charge 4 v_dq4 &
	+ atom charge 5 v_dq5 &
	+ atom charge 6 v_dq6
	+
	+fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep01.lmp
	+
	+# compute cRDF all rdf 100 1 1
	+# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
	+
	+compute cMSD all msd
	+fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+
	+dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	+dump_modify dCONF element C C H H O H H O
	+
	+# restart ${nrestart} restart.*.lmp
	+
	+run ${nsteps}
	+
	+write_restart restart.*.lmp
	+write_data data.*.lmp
	diff --git a/examples/USER/fep/CC-CO/fep01/log.lammps b/examples/USER/fep/CC-CO/fep01/log.lammps
	new file mode 100644
	index 000000000..95a66a015
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/fep01/log.lammps
	@@ -0,0 +1,6321 @@
	+LAMMPS (12 Apr 2014)
	+# created by fftool
	+
	+units real
	+boundary p p p
	+
	+atom_style full
	+bond_style harmonic
	+angle_style harmonic
	+dihedral_style opls
	+special_bonds lj/coul 0.0 0.0 0.5
	+
	+read_data data.0.lmp
	+ orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
	+ 1 by 2 by 3 MPI processor grid
	+ reading atoms ...
	+ 1090 atoms
	+ scanning bonds ...
	+ 1 = max bonds/atom
	+ scanning angles ...
	+ 10 = max angles/atom
	+ scanning dihedrals ...
	+ 12 = max dihedrals/atom
	+ reading bonds ...
	+ 729 bonds
	+ reading angles ...
	+ 377 angles
	+ reading dihedrals ...
	+ 16 dihedrals
	+ 5 = max # of 1-2 neighbors
	+ 4 = max # of 1-3 neighbors
	+ 8 = max # of 1-4 neighbors
	+ 9 = max # of special neighbors
	+# read_restart restart.*.lmp
	+# reset_timestep 0
	+
	+pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
	+pair_modify tail no
	+kspace_style pppm 1.0e-4
	+
	+pair_coeff 1 1 none # C-CO C-CO
	+pair_coeff 1 2 none # C-CO C-D
	+pair_coeff 1 3 none # C-CO H-D
	+pair_coeff 1 4 none # C-CO H-H1
	+pair_coeff 1 5 none # C-CO OHD-
	+pair_coeff 1 6 none # C-CO HOD-
	+pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # C-CO Hw
	+pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # C-CO Ow
	+pair_coeff 2 2 none # C-D C-D
	+pair_coeff 2 3 none # C-D H-D
	+pair_coeff 2 4 none # C-D H-H1
	+pair_coeff 2 5 none # C-D OHD-
	+pair_coeff 2 6 none # C-D HOD-
	+pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # C-D Hw
	+pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 1.0 # C-D Ow
	+pair_coeff 3 3 none # H-D H-D
	+pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 1.0 # H-D H-H1
	+pair_coeff 3 5 none # H-D OHD-
	+pair_coeff 3 6 none # H-D HOD-
	+pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H-D Hw
	+pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow
	+pair_coeff 4 4 none # H-H1 H-H1
	+pair_coeff 4 5 none # H-H1 OHD-
	+pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # H-H1 HOD-
	+pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H-H1 Hw
	+pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H-H1 Ow
	+pair_coeff 5 5 none # OHD- OHD-
	+pair_coeff 5 6 none # OHD- HOD-
	+pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # OHD- Hw
	+pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 0.0 # OHD- Ow
	+pair_coeff 6 6 none # HOD- HOD-
	+pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HOD- Hw
	+pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 0.0 # HOD- Ow
	+pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
	+pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow
	+pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow
	+
	+variable nsteps equal 2500000
	+variable nprint equal ${nsteps}/500
	+variable nprint equal 2500000/500
	+variable ndump equal ${nsteps}/100
	+variable ndump equal 2500000/100
	+# variable nrestart equal ${nsteps}/10
	+
	+variable temp equal 300.0
	+variable press equal 1.0
	+
	+neighbor 2.0 bin
	+
	+timestep 2.0
	+
	+velocity all create ${temp} 12345
	+velocity all create 300 12345
	+
	+thermo_style multi
	+thermo ${nprint}
	+thermo 5000
	+
	+fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
	+fix fSHAKE all shake 0.0001 20 5000 b 2 4 5 a 6
	+ 1 = # of size 2 clusters
	+ 0 = # of size 3 clusters
	+ 2 = # of size 4 clusters
	+ 360 = # of frozen angles
	+
	+fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
	+fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500
	+fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500
	+fix fNPT all npt temp 300 300 100 iso 1 ${press} 500
	+fix fNPT all npt temp 300 300 100 iso 1 1 500
	+
	+run 250000
	+PPPM initialization ...
	+ G vector (1/distance) = 0.270213
	+ grid = 15 15 15
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0169033
	+ estimated relative force accuracy = 5.09037e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 3696 675
	+SHAKE stats (type/ave/delta) on step 0
	+ 2 1.09 4.99625e-06
	+ 4 0.945001 0
	+ 5 1 1.58341e-05
	+ 6 109.47 0.0012593
	+Memory usage per processor = 8.7571 Mbytes
	+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	+TotEng = 737.0308 KinEng = 973.8306 Temp = 449.5872
	+PotEng = -236.7999 E_bond = 0.0000 E_angle = 0.3094
	+E_dihed = 0.0001 E_impro = 0.0000 E_vdwl = -192.9285
	+E_coul = 19402.7702 E_long = -19446.9511 Press = 2835.8188
	+Volume = 19438.0383
	+SHAKE stats (type/ave/delta) on step 5000
	+ 2 1.09001 8.28191e-07
	+ 4 0.94501 0
	+ 5 1.00001 5.40714e-06
	+ 6 109.47 0.000464832
	+---------------- Step 5000 ----- CPU = 15.5618 (sec) ----------------
	+TotEng = -3354.0459 KinEng = 683.6080 Temp = 315.6004
	+PotEng = -4037.6540 E_bond = 0.4799 E_angle = 0.9780
	+E_dihed = 1.8376 E_impro = 0.0000 E_vdwl = 766.7181
	+E_coul = 14841.7016 E_long = -19649.3692 Press = 9.7323
	+Volume = 10704.4524
	+SHAKE stats (type/ave/delta) on step 10000
	+ 2 1.09008 1.00811e-06
	+ 4 0.945072 0
	+ 5 1.00008 5.35231e-06
	+ 6 109.47 0.000475573
	+---------------- Step 10000 ----- CPU = 32.3979 (sec) ----------------
	+TotEng = -3362.8232 KinEng = 659.6212 Temp = 304.5265
	+PotEng = -4022.4444 E_bond = 0.3631 E_angle = 3.0795
	+E_dihed = 0.7941 E_impro = 0.0000 E_vdwl = 759.8344
	+E_coul = 14864.4785 E_long = -19650.9941 Press = -297.7004
	+Volume = 11001.9028
	+SHAKE stats (type/ave/delta) on step 15000
	+ 2 1.09005 2.02188e-07
	+ 4 0.945043 0
	+ 5 1.00005 3.72393e-06
	+ 6 109.47 0.000357467
	+---------------- Step 15000 ----- CPU = 49.5134 (sec) ----------------
	+TotEng = -3344.4972 KinEng = 644.0539 Temp = 297.3395
	+PotEng = -3988.5510 E_bond = 0.1152 E_angle = 5.4517
	+E_dihed = 0.1351 E_impro = 0.0000 E_vdwl = 752.1006
	+E_coul = 14903.2874 E_long = -19649.6410 Press = 104.9043
	+Volume = 10717.3651
	+SHAKE stats (type/ave/delta) on step 20000
	+ 2 1.09001 3.43197e-07
	+ 4 0.94501 0
	+ 5 1.00001 5.12419e-06
	+ 6 109.47 0.000411278
	+---------------- Step 20000 ----- CPU = 67.1059 (sec) ----------------
	+TotEng = -3309.9311 KinEng = 634.0117 Temp = 292.7034
	+PotEng = -3943.9428 E_bond = 0.6549 E_angle = 1.2339
	+E_dihed = 1.4649 E_impro = 0.0000 E_vdwl = 766.6046
	+E_coul = 14936.4086 E_long = -19650.3097 Press = 214.5901
	+Volume = 11091.3747
	+SHAKE stats (type/ave/delta) on step 25000
	+ 2 1.09004 9.44767e-07
	+ 4 0.945034 0
	+ 5 1.00004 7.71601e-06
	+ 6 109.47 0.000758835
	+---------------- Step 25000 ----- CPU = 84.7998 (sec) ----------------
	+TotEng = -3338.0595 KinEng = 640.1397 Temp = 295.5325
	+PotEng = -3978.1992 E_bond = 0.0661 E_angle = 3.7442
	+E_dihed = 0.8700 E_impro = 0.0000 E_vdwl = 775.9187
	+E_coul = 14890.8203 E_long = -19649.6185 Press = 423.7909
	+Volume = 10944.7617
	+SHAKE stats (type/ave/delta) on step 30000
	+ 2 1.09007 4.21852e-07
	+ 4 0.945056 0
	+ 5 1.00006 9.44963e-06
	+ 6 109.47 0.000665256
	+---------------- Step 30000 ----- CPU = 102.3755 (sec) ----------------
	+TotEng = -3391.5598 KinEng = 616.2131 Temp = 284.4863
	+PotEng = -4007.7729 E_bond = 0.3056 E_angle = 2.1883
	+E_dihed = 0.7246 E_impro = 0.0000 E_vdwl = 754.9919
	+E_coul = 14885.3389 E_long = -19651.3222 Press = -662.2072
	+Volume = 11061.7817
	+SHAKE stats (type/ave/delta) on step 35000
	+ 2 1.08996 3.26781e-07
	+ 4 0.944964 0
	+ 5 0.999963 3.9358e-06
	+ 6 109.47 0.000373719
	+---------------- Step 35000 ----- CPU = 120.4026 (sec) ----------------
	+TotEng = -3358.6341 KinEng = 631.8835 Temp = 291.7208
	+PotEng = -3990.5175 E_bond = 0.2743 E_angle = 4.7829
	+E_dihed = 0.9861 E_impro = 0.0000 E_vdwl = 789.7555
	+E_coul = 14864.3189 E_long = -19650.6352 Press = 41.6126
	+Volume = 11256.4284
	+SHAKE stats (type/ave/delta) on step 40000
	+ 2 1.08994 1.46769e-07
	+ 4 0.944945 0
	+ 5 0.999942 7.93499e-06
	+ 6 109.47 0.0007454
	+---------------- Step 40000 ----- CPU = 138.0731 (sec) ----------------
	+TotEng = -3351.1067 KinEng = 639.0888 Temp = 295.0473
	+PotEng = -3990.1954 E_bond = 0.3839 E_angle = 1.7442
	+E_dihed = 0.0891 E_impro = 0.0000 E_vdwl = 725.4727
	+E_coul = 14934.0757 E_long = -19651.9610 Press = -526.9546
	+Volume = 10908.5939
	+SHAKE stats (type/ave/delta) on step 45000
	+ 2 1.09003 3.51262e-07
	+ 4 0.945027 0
	+ 5 1.00003 5.21681e-06
	+ 6 109.47 0.000455042
	+---------------- Step 45000 ----- CPU = 155.1258 (sec) ----------------
	+TotEng = -3311.0759 KinEng = 650.4957 Temp = 300.3135
	+PotEng = -3961.5715 E_bond = 0.0533 E_angle = 2.2809
	+E_dihed = 1.0644 E_impro = 0.0000 E_vdwl = 787.3174
	+E_coul = 14898.9505 E_long = -19651.2380 Press = 780.4593
	+Volume = 10928.0661
	+SHAKE stats (type/ave/delta) on step 50000
	+ 2 1.09003 1.55424e-06
	+ 4 0.945026 0
	+ 5 1.00003 5.91747e-06
	+ 6 109.47 0.000496714
	+---------------- Step 50000 ----- CPU = 172.8356 (sec) ----------------
	+TotEng = -3405.5296 KinEng = 605.1197 Temp = 279.3649
	+PotEng = -4010.6493 E_bond = 0.1066 E_angle = 3.1506
	+E_dihed = 0.8105 E_impro = 0.0000 E_vdwl = 713.9830
	+E_coul = 14920.1399 E_long = -19648.8399 Press = -986.0807
	+Volume = 10836.7154
	+SHAKE stats (type/ave/delta) on step 55000
	+ 2 1.08984 2.70595e-07
	+ 4 0.944865 0
	+ 5 0.999858 4.88512e-06
	+ 6 109.47 0.000381783
	+---------------- Step 55000 ----- CPU = 190.9093 (sec) ----------------
	+TotEng = -3335.7217 KinEng = 661.9364 Temp = 305.5954
	+PotEng = -3997.6581 E_bond = 0.0220 E_angle = 4.3308
	+E_dihed = 0.9005 E_impro = 0.0000 E_vdwl = 779.9565
	+E_coul = 14868.1627 E_long = -19651.0306 Press = 413.5567
	+Volume = 10844.9303
	+SHAKE stats (type/ave/delta) on step 60000
	+ 2 1.08999 5.97122e-07
	+ 4 0.944996 0
	+ 5 0.999997 6.03831e-06
	+ 6 109.47 0.000686328
	+---------------- Step 60000 ----- CPU = 208.1025 (sec) ----------------
	+TotEng = -3327.0969 KinEng = 660.0552 Temp = 304.7269
	+PotEng = -3987.1521 E_bond = 0.8225 E_angle = 5.6257
	+E_dihed = 0.5016 E_impro = 0.0000 E_vdwl = 740.6608
	+E_coul = 14912.5846 E_long = -19647.3472 Press = -473.2737
	+Volume = 11096.9871
	+SHAKE stats (type/ave/delta) on step 65000
	+ 2 1.09007 8.25332e-07
	+ 4 0.94506 0
	+ 5 1.00006 7.0045e-06
	+ 6 109.47 0.000583107
	+---------------- Step 65000 ----- CPU = 224.9658 (sec) ----------------
	+TotEng = -3408.2167 KinEng = 612.6880 Temp = 282.8589
	+PotEng = -4020.9047 E_bond = 0.8594 E_angle = 6.5944
	+E_dihed = 1.6574 E_impro = 0.0000 E_vdwl = 768.4024
	+E_coul = 14852.1041 E_long = -19650.5225 Press = -188.4155
	+Volume = 10978.7646
	+SHAKE stats (type/ave/delta) on step 70000
	+ 2 1.09009 8.5687e-07
	+ 4 0.945078 0
	+ 5 1.00008 7.76019e-06
	+ 6 109.47 0.000550077
	+---------------- Step 70000 ----- CPU = 242.1117 (sec) ----------------
	+TotEng = -3390.7158 KinEng = 668.6482 Temp = 308.6940
	+PotEng = -4059.3640 E_bond = 2.0285 E_angle = 3.5723
	+E_dihed = 0.1116 E_impro = 0.0000 E_vdwl = 824.1538
	+E_coul = 14760.0387 E_long = -19649.2689 Press = 638.7814
	+Volume = 10909.0596
	+SHAKE stats (type/ave/delta) on step 75000
	+ 2 1.08992 3.92282e-06
	+ 4 0.944932 0
	+ 5 0.999928 9.85224e-06
	+ 6 109.47 0.000806091
	+---------------- Step 75000 ----- CPU = 259.2603 (sec) ----------------
	+TotEng = -3326.3563 KinEng = 660.6461 Temp = 304.9996
	+PotEng = -3987.0023 E_bond = 0.4199 E_angle = 4.3101
	+E_dihed = 0.9664 E_impro = 0.0000 E_vdwl = 709.1912
	+E_coul = 14943.2447 E_long = -19645.1346 Press = -1045.4865
	+Volume = 11010.7935
	+SHAKE stats (type/ave/delta) on step 80000
	+ 2 1.08989 1.41585e-06
	+ 4 0.944904 0
	+ 5 0.9999 7.51051e-06
	+ 6 109.47 0.000612755
	+---------------- Step 80000 ----- CPU = 276.4703 (sec) ----------------
	+TotEng = -3309.1676 KinEng = 659.4792 Temp = 304.4609
	+PotEng = -3968.6468 E_bond = 2.0108 E_angle = 5.7642
	+E_dihed = 0.3411 E_impro = 0.0000 E_vdwl = 777.5091
	+E_coul = 14895.8826 E_long = -19650.1546 Press = 242.6489
	+Volume = 11001.1983
	+SHAKE stats (type/ave/delta) on step 85000
	+ 2 1.08996 2.96327e-06
	+ 4 0.944961 0
	+ 5 0.99996 8.41247e-06
	+ 6 109.47 0.000701393
	+---------------- Step 85000 ----- CPU = 293.6905 (sec) ----------------
	+TotEng = -3384.0361 KinEng = 618.2097 Temp = 285.4081
	+PotEng = -4002.2458 E_bond = 1.3690 E_angle = 5.1838
	+E_dihed = 0.4598 E_impro = 0.0000 E_vdwl = 747.0303
	+E_coul = 14893.7266 E_long = -19650.0153 Press = -353.8847
	+Volume = 10934.6493
	+SHAKE stats (type/ave/delta) on step 90000
	+ 2 1.09002 1.24769e-06
	+ 4 0.945015 0
	+ 5 1.00002 6.08765e-06
	+ 6 109.47 0.000520392
	+---------------- Step 90000 ----- CPU = 310.5981 (sec) ----------------
	+TotEng = -3382.1917 KinEng = 651.2562 Temp = 300.6646
	+PotEng = -4033.4479 E_bond = 0.6709 E_angle = 6.8962
	+E_dihed = 0.1998 E_impro = 0.0000 E_vdwl = 780.5830
	+E_coul = 14827.2431 E_long = -19649.0409 Press = 16.2704
	+Volume = 11043.7827
	+SHAKE stats (type/ave/delta) on step 95000
	+ 2 1.08994 7.76933e-07
	+ 4 0.944947 0
	+ 5 0.999945 5.97197e-06
	+ 6 109.47 0.000487747
	+---------------- Step 95000 ----- CPU = 327.5650 (sec) ----------------
	+TotEng = -3354.6839 KinEng = 629.3995 Temp = 290.5741
	+PotEng = -3984.0834 E_bond = 1.5087 E_angle = 4.0078
	+E_dihed = 1.3620 E_impro = 0.0000 E_vdwl = 771.4224
	+E_coul = 14887.2213 E_long = -19649.6055 Press = 43.3436
	+Volume = 10885.3772
	+SHAKE stats (type/ave/delta) on step 100000
	+ 2 1.08993 2.38655e-06
	+ 4 0.944939 0
	+ 5 0.999936 8.40877e-06
	+ 6 109.47 0.000774383
	+---------------- Step 100000 ----- CPU = 344.4656 (sec) ----------------
	+TotEng = -3368.4117 KinEng = 634.6483 Temp = 292.9973
	+PotEng = -4003.0599 E_bond = 3.5802 E_angle = 4.0412
	+E_dihed = 1.5829 E_impro = 0.0000 E_vdwl = 808.6192
	+E_coul = 14826.3345 E_long = -19647.2178 Press = 1077.8095
	+Volume = 10993.9730
	+SHAKE stats (type/ave/delta) on step 105000
	+ 2 1.08989 1.07731e-06
	+ 4 0.944904 0
	+ 5 0.999899 3.53588e-06
	+ 6 109.47 0.000363903
	+---------------- Step 105000 ----- CPU = 361.5267 (sec) ----------------
	+TotEng = -3347.7531 KinEng = 645.0285 Temp = 297.7895
	+PotEng = -3992.7815 E_bond = 0.1983 E_angle = 2.0272
	+E_dihed = 1.4923 E_impro = 0.0000 E_vdwl = 762.4437
	+E_coul = 14890.3386 E_long = -19649.2816 Press = -61.7665
	+Volume = 11123.6463
	+SHAKE stats (type/ave/delta) on step 110000
	+ 2 1.08991 6.82986e-07
	+ 4 0.944919 0
	+ 5 0.999915 3.9066e-06
	+ 6 109.47 0.00040522
	+---------------- Step 110000 ----- CPU = 378.3727 (sec) ----------------
	+TotEng = -3316.4516 KinEng = 648.9796 Temp = 299.6136
	+PotEng = -3965.4312 E_bond = 0.3206 E_angle = 3.0437
	+E_dihed = 0.7646 E_impro = 0.0000 E_vdwl = 783.9336
	+E_coul = 14897.9694 E_long = -19651.4631 Press = 383.9889
	+Volume = 11111.1625
	+SHAKE stats (type/ave/delta) on step 115000
	+ 2 1.09002 2.02903e-06
	+ 4 0.945013 0
	+ 5 1.00001 6.82439e-06
	+ 6 109.47 0.000650583
	+---------------- Step 115000 ----- CPU = 395.5907 (sec) ----------------
	+TotEng = -3293.3012 KinEng = 690.5597 Temp = 318.8098
	+PotEng = -3983.8610 E_bond = 0.1719 E_angle = 5.9061
	+E_dihed = 0.0690 E_impro = 0.0000 E_vdwl = 764.2629
	+E_coul = 14896.0334 E_long = -19650.3043 Press = 381.4598
	+Volume = 10797.4638
	+SHAKE stats (type/ave/delta) on step 120000
	+ 2 1.09004 6.77706e-07
	+ 4 0.945036 0
	+ 5 1.00004 4.74544e-06
	+ 6 109.47 0.000427904
	+---------------- Step 120000 ----- CPU = 412.7091 (sec) ----------------
	+TotEng = -3369.6446 KinEng = 651.4555 Temp = 300.7566
	+PotEng = -4021.1001 E_bond = 1.6510 E_angle = 5.3099
	+E_dihed = 0.6253 E_impro = 0.0000 E_vdwl = 751.0759
	+E_coul = 14870.9262 E_long = -19650.6884 Press = -428.2295
	+Volume = 11043.9712
	+SHAKE stats (type/ave/delta) on step 125000
	+ 2 1.09 3.83817e-06
	+ 4 0.945 0
	+ 5 1 6.45836e-06
	+ 6 109.47 0.000698506
	+---------------- Step 125000 ----- CPU = 430.1702 (sec) ----------------
	+TotEng = -3301.3982 KinEng = 646.4921 Temp = 298.4652
	+PotEng = -3947.8903 E_bond = 0.6267 E_angle = 6.0742
	+E_dihed = 0.4229 E_impro = 0.0000 E_vdwl = 714.0721
	+E_coul = 14982.2247 E_long = -19651.3109 Press = -490.0232
	+Volume = 10941.1052
	+SHAKE stats (type/ave/delta) on step 130000
	+ 2 1.09006 1.6549e-06
	+ 4 0.945053 0
	+ 5 1.00006 6.21817e-06
	+ 6 109.47 0.000533381
	+---------------- Step 130000 ----- CPU = 447.5307 (sec) ----------------
	+TotEng = -3420.6850 KinEng = 599.3010 Temp = 276.6785
	+PotEng = -4019.9860 E_bond = 2.2410 E_angle = 3.3364
	+E_dihed = 0.4715 E_impro = 0.0000 E_vdwl = 735.6483
	+E_coul = 14887.0377 E_long = -19648.7210 Press = -741.5765
	+Volume = 10837.9588
	+SHAKE stats (type/ave/delta) on step 135000
	+ 2 1.08991 3.15978e-06
	+ 4 0.944916 0
	+ 5 0.999915 9.78139e-06
	+ 6 109.47 0.000801012
	+---------------- Step 135000 ----- CPU = 464.9882 (sec) ----------------
	+TotEng = -3392.1878 KinEng = 641.7313 Temp = 296.2673
	+PotEng = -4033.9192 E_bond = 1.4786 E_angle = 4.7596
	+E_dihed = 0.1500 E_impro = 0.0000 E_vdwl = 807.6927
	+E_coul = 14800.7139 E_long = -19648.7140 Press = 980.1387
	+Volume = 10767.9524
	+SHAKE stats (type/ave/delta) on step 140000
	+ 2 1.08994 1.74402e-07
	+ 4 0.944949 0
	+ 5 0.999947 4.43585e-06
	+ 6 109.47 0.000406818
	+---------------- Step 140000 ----- CPU = 482.5554 (sec) ----------------
	+TotEng = -3273.9320 KinEng = 662.9852 Temp = 306.0795
	+PotEng = -3936.9172 E_bond = 0.8083 E_angle = 3.9908
	+E_dihed = 0.2723 E_impro = 0.0000 E_vdwl = 713.2497
	+E_coul = 14994.4545 E_long = -19649.6927 Press = -830.5314
	+Volume = 11001.1616
	+SHAKE stats (type/ave/delta) on step 145000
	+ 2 1.09002 2.43032e-06
	+ 4 0.945017 0
	+ 5 1.00002 8.24299e-06
	+ 6 109.47 0.000529566
	+---------------- Step 145000 ----- CPU = 500.1712 (sec) ----------------
	+TotEng = -3340.6528 KinEng = 659.9184 Temp = 304.6637
	+PotEng = -4000.5713 E_bond = 2.4279 E_angle = 3.3008
	+E_dihed = 0.2371 E_impro = 0.0000 E_vdwl = 729.5639
	+E_coul = 14913.5256 E_long = -19649.6266 Press = -1026.7070
	+Volume = 10960.0590
	+SHAKE stats (type/ave/delta) on step 150000
	+ 2 1.0899 4.57602e-08
	+ 4 0.944911 0
	+ 5 0.999907 4.07138e-06
	+ 6 109.47 0.000325138
	+---------------- Step 150000 ----- CPU = 517.9295 (sec) ----------------
	+TotEng = -3341.6702 KinEng = 657.1387 Temp = 303.3804
	+PotEng = -3998.8089 E_bond = 0.7359 E_angle = 1.7851
	+E_dihed = 1.3124 E_impro = 0.0000 E_vdwl = 777.8366
	+E_coul = 14870.1765 E_long = -19650.6554 Press = 412.0281
	+Volume = 10688.6866
	+SHAKE stats (type/ave/delta) on step 155000
	+ 2 1.09007 4.01621e-06
	+ 4 0.945063 0
	+ 5 1.00007 9.4019e-06
	+ 6 109.47 0.000988707
	+---------------- Step 155000 ----- CPU = 535.3409 (sec) ----------------
	+TotEng = -3268.1824 KinEng = 685.9467 Temp = 316.6801
	+PotEng = -3954.1291 E_bond = 0.1634 E_angle = 4.2250
	+E_dihed = 0.5435 E_impro = 0.0000 E_vdwl = 804.9119
	+E_coul = 14885.2183 E_long = -19649.1912 Press = 1106.1563
	+Volume = 10881.4114
	+SHAKE stats (type/ave/delta) on step 160000
	+ 2 1.08999 2.40679e-07
	+ 4 0.944989 1.66533e-15
	+ 5 0.999989 3.64342e-06
	+ 6 109.47 0.000393227
	+---------------- Step 160000 ----- CPU = 552.3729 (sec) ----------------
	+TotEng = -3344.2221 KinEng = 649.9582 Temp = 300.0654
	+PotEng = -3994.1803 E_bond = 0.1200 E_angle = 2.9921
	+E_dihed = 0.7391 E_impro = 0.0000 E_vdwl = 732.8519
	+E_coul = 14919.1011 E_long = -19649.9845 Press = -1094.8825
	+Volume = 11217.2060
	+SHAKE stats (type/ave/delta) on step 165000
	+ 2 1.08996 3.09856e-07
	+ 4 0.944963 0
	+ 5 0.999962 4.81445e-06
	+ 6 109.47 0.000430668
	+---------------- Step 165000 ----- CPU = 569.7709 (sec) ----------------
	+TotEng = -3372.7946 KinEng = 634.9163 Temp = 293.1210
	+PotEng = -4007.7109 E_bond = 0.0183 E_angle = 2.5214
	+E_dihed = 0.2068 E_impro = 0.0000 E_vdwl = 795.1565
	+E_coul = 14844.9702 E_long = -19650.5841 Press = 772.6463
	+Volume = 10815.0042
	+SHAKE stats (type/ave/delta) on step 170000
	+ 2 1.09014 8.41431e-06
	+ 4 0.945123 0
	+ 5 1.00013 1.75283e-05
	+ 6 109.47 0.00194594
	+---------------- Step 170000 ----- CPU = 587.2414 (sec) ----------------
	+TotEng = -3293.0110 KinEng = 674.3151 Temp = 311.3102
	+PotEng = -3967.3261 E_bond = 1.1090 E_angle = 1.5340
	+E_dihed = 0.0839 E_impro = 0.0000 E_vdwl = 755.1740
	+E_coul = 14924.5198 E_long = -19649.7467 Press = -12.4336
	+Volume = 11042.2954
	+SHAKE stats (type/ave/delta) on step 175000
	+ 2 1.09005 2.8015e-07
	+ 4 0.945044 0
	+ 5 1.00005 4.1323e-06
	+ 6 109.47 0.00037117
	+---------------- Step 175000 ----- CPU = 604.4812 (sec) ----------------
	+TotEng = -3354.9597 KinEng = 658.8993 Temp = 304.1932
	+PotEng = -4013.8590 E_bond = 0.0548 E_angle = 4.1504
	+E_dihed = 1.7996 E_impro = 0.0000 E_vdwl = 778.6539
	+E_coul = 14850.5151 E_long = -19649.0328 Press = 85.1879
	+Volume = 10887.5972
	+SHAKE stats (type/ave/delta) on step 180000
	+ 2 1.0899 3.43169e-07
	+ 4 0.944911 0
	+ 5 0.999907 4.10871e-06
	+ 6 109.47 0.00039223
	+---------------- Step 180000 ----- CPU = 621.8033 (sec) ----------------
	+TotEng = -3388.2749 KinEng = 627.9050 Temp = 289.8841
	+PotEng = -4016.1799 E_bond = 0.1967 E_angle = 4.0101
	+E_dihed = 0.2173 E_impro = 0.0000 E_vdwl = 826.4748
	+E_coul = 14803.9250 E_long = -19651.0038 Press = 732.6438
	+Volume = 11096.3903
	+SHAKE stats (type/ave/delta) on step 185000
	+ 2 1.08995 1.11857e-06
	+ 4 0.944959 0
	+ 5 0.999957 7.67936e-06
	+ 6 109.47 0.00074596
	+---------------- Step 185000 ----- CPU = 638.7620 (sec) ----------------
	+TotEng = -3303.4276 KinEng = 689.2313 Temp = 318.1965
	+PotEng = -3992.6589 E_bond = 0.0279 E_angle = 4.4099
	+E_dihed = 0.1738 E_impro = 0.0000 E_vdwl = 768.3534
	+E_coul = 14883.1164 E_long = -19648.7403 Press = 421.9794
	+Volume = 10698.9744
	+SHAKE stats (type/ave/delta) on step 190000
	+ 2 1.08998 2.00377e-07
	+ 4 0.944979 0
	+ 5 0.999979 5.65583e-06
	+ 6 109.47 0.000413439
	+---------------- Step 190000 ----- CPU = 655.9059 (sec) ----------------
	+TotEng = -3395.0549 KinEng = 655.7597 Temp = 302.7437
	+PotEng = -4050.8145 E_bond = 0.3446 E_angle = 0.9518
	+E_dihed = 1.1669 E_impro = 0.0000 E_vdwl = 757.1329
	+E_coul = 14840.5175 E_long = -19650.9282 Press = -394.6404
	+Volume = 10945.8486
	+SHAKE stats (type/ave/delta) on step 195000
	+ 2 1.08988 1.81693e-07
	+ 4 0.944896 0
	+ 5 0.999891 4.43252e-06
	+ 6 109.47 0.000479856
	+---------------- Step 195000 ----- CPU = 673.2620 (sec) ----------------
	+TotEng = -3293.3679 KinEng = 648.5055 Temp = 299.3947
	+PotEng = -3941.8734 E_bond = 0.0128 E_angle = 3.4588
	+E_dihed = 0.2560 E_impro = 0.0000 E_vdwl = 757.1539
	+E_coul = 14946.9551 E_long = -19649.7102 Press = 229.8832
	+Volume = 11079.8726
	+SHAKE stats (type/ave/delta) on step 200000
	+ 2 1.08993 1.66399e-06
	+ 4 0.944939 0
	+ 5 0.999936 1.72712e-05
	+ 6 109.47 0.00141545
	+---------------- Step 200000 ----- CPU = 690.6214 (sec) ----------------
	+TotEng = -3307.7067 KinEng = 675.3858 Temp = 311.8045
	+PotEng = -3983.0924 E_bond = 0.7590 E_angle = 3.1780
	+E_dihed = 1.1897 E_impro = 0.0000 E_vdwl = 736.7625
	+E_coul = 14925.2654 E_long = -19650.2470 Press = -824.5920
	+Volume = 11244.9094
	+SHAKE stats (type/ave/delta) on step 205000
	+ 2 1.0899 1.73113e-07
	+ 4 0.944912 0
	+ 5 0.999909 4.50848e-06
	+ 6 109.47 0.000407986
	+---------------- Step 205000 ----- CPU = 708.0516 (sec) ----------------
	+TotEng = -3365.3500 KinEng = 642.9188 Temp = 296.8155
	+PotEng = -4008.2687 E_bond = 0.3066 E_angle = 3.2040
	+E_dihed = 1.5316 E_impro = 0.0000 E_vdwl = 729.2433
	+E_coul = 14907.7453 E_long = -19650.2995 Press = -1006.1199
	+Volume = 11051.4361
	+SHAKE stats (type/ave/delta) on step 210000
	+ 2 1.09011 1.03048e-06
	+ 4 0.945095 0
	+ 5 1.0001 5.9152e-06
	+ 6 109.47 0.000527031
	+---------------- Step 210000 ----- CPU = 725.2896 (sec) ----------------
	+TotEng = -3356.7102 KinEng = 623.0210 Temp = 287.6293
	+PotEng = -3979.7312 E_bond = 1.1008 E_angle = 3.0091
	+E_dihed = 1.8701 E_impro = 0.0000 E_vdwl = 789.1019
	+E_coul = 14872.4863 E_long = -19647.2994 Press = 42.8426
	+Volume = 11288.2512
	+SHAKE stats (type/ave/delta) on step 215000
	+ 2 1.08997 7.37669e-07
	+ 4 0.944973 0
	+ 5 0.999972 6.22719e-06
	+ 6 109.47 0.00057019
	+---------------- Step 215000 ----- CPU = 742.7114 (sec) ----------------
	+TotEng = -3373.5417 KinEng = 630.8001 Temp = 291.2207
	+PotEng = -4004.3418 E_bond = 1.2056 E_angle = 2.8841
	+E_dihed = 0.2994 E_impro = 0.0000 E_vdwl = 780.6936
	+E_coul = 14859.8421 E_long = -19649.2666 Press = 97.5072
	+Volume = 10874.8490
	+SHAKE stats (type/ave/delta) on step 220000
	+ 2 1.09001 1.13377e-06
	+ 4 0.945005 0
	+ 5 1.00001 4.91932e-06
	+ 6 109.47 0.000467838
	+---------------- Step 220000 ----- CPU = 760.2092 (sec) ----------------
	+TotEng = -3294.0388 KinEng = 633.5485 Temp = 292.4895
	+PotEng = -3927.5872 E_bond = 0.8088 E_angle = 3.2398
	+E_dihed = 1.1405 E_impro = 0.0000 E_vdwl = 756.2711
	+E_coul = 14961.1384 E_long = -19650.1858 Press = 491.8207
	+Volume = 10920.5141
	+SHAKE stats (type/ave/delta) on step 225000
	+ 2 1.09006 8.37672e-07
	+ 4 0.945049 0
	+ 5 1.00005 7.41365e-06
	+ 6 109.47 0.000525007
	+---------------- Step 225000 ----- CPU = 777.9930 (sec) ----------------
	+TotEng = -3323.9482 KinEng = 659.5207 Temp = 304.4801
	+PotEng = -3983.4689 E_bond = 1.0264 E_angle = 3.1200
	+E_dihed = 0.0867 E_impro = 0.0000 E_vdwl = 769.4208
	+E_coul = 14891.8960 E_long = -19649.0188 Press = 287.4650
	+Volume = 10942.1884
	+SHAKE stats (type/ave/delta) on step 230000
	+ 2 1.08994 2.92846e-06
	+ 4 0.944949 0
	+ 5 0.999949 6.90733e-06
	+ 6 109.47 0.000672505
	+---------------- Step 230000 ----- CPU = 795.0958 (sec) ----------------
	+TotEng = -3386.2074 KinEng = 632.9638 Temp = 292.2196
	+PotEng = -4019.1712 E_bond = 0.5513 E_angle = 3.2446
	+E_dihed = 0.7565 E_impro = 0.0000 E_vdwl = 755.4762
	+E_coul = 14869.4456 E_long = -19648.6455 Press = -401.1553
	+Volume = 10881.5598
	+SHAKE stats (type/ave/delta) on step 235000
	+ 2 1.09005 8.74549e-07
	+ 4 0.945039 0
	+ 5 1.00004 4.94114e-06
	+ 6 109.47 0.000437547
	+---------------- Step 235000 ----- CPU = 812.4488 (sec) ----------------
	+TotEng = -3325.2761 KinEng = 660.6420 Temp = 304.9978
	+PotEng = -3985.9182 E_bond = 0.9090 E_angle = 5.4092
	+E_dihed = 0.2258 E_impro = 0.0000 E_vdwl = 796.4323
	+E_coul = 14860.0439 E_long = -19648.9384 Press = 528.8893
	+Volume = 11130.2898
	+SHAKE stats (type/ave/delta) on step 240000
	+ 2 1.08995 9.41274e-07
	+ 4 0.944956 0
	+ 5 0.999954 4.07025e-06
	+ 6 109.47 0.000443571
	+---------------- Step 240000 ----- CPU = 829.7391 (sec) ----------------
	+TotEng = -3389.8405 KinEng = 604.2296 Temp = 278.9539
	+PotEng = -3994.0701 E_bond = 0.1129 E_angle = 2.9940
	+E_dihed = 0.5267 E_impro = 0.0000 E_vdwl = 758.6451
	+E_coul = 14892.3272 E_long = -19648.6759 Press = -112.5666
	+Volume = 10888.7557
	+SHAKE stats (type/ave/delta) on step 245000
	+ 2 1.08996 7.21929e-07
	+ 4 0.944965 0
	+ 5 0.999964 9.01051e-06
	+ 6 109.47 0.0010099
	+---------------- Step 245000 ----- CPU = 847.0148 (sec) ----------------
	+TotEng = -3356.6324 KinEng = 649.4467 Temp = 299.8292
	+PotEng = -4006.0791 E_bond = 0.3144 E_angle = 3.5791
	+E_dihed = 1.1641 E_impro = 0.0000 E_vdwl = 747.2695
	+E_coul = 14891.0073 E_long = -19649.4134 Press = -568.8098
	+Volume = 11074.3666
	+SHAKE stats (type/ave/delta) on step 250000
	+ 2 1.08997 9.29215e-07
	+ 4 0.944974 0
	+ 5 0.999973 4.8169e-06
	+ 6 109.47 0.000437315
	+---------------- Step 250000 ----- CPU = 863.9602 (sec) ----------------
	+TotEng = -3371.0686 KinEng = 655.6766 Temp = 302.7054
	+PotEng = -4026.7451 E_bond = 0.6724 E_angle = 0.9161
	+E_dihed = 0.2479 E_impro = 0.0000 E_vdwl = 808.3090
	+E_coul = 14813.4853 E_long = -19650.3758 Press = 1081.5254
	+Volume = 10656.4564
	+Loop time of 863.96 on 6 procs for 250000 steps with 1090 atoms
	+
	+Pair time (%) = 425.035 (49.1962)
	+Bond time (%) = 1.40139 (0.162205)
	+Kspce time (%) = 139.118 (16.1024)
	+Neigh time (%) = 68.1138 (7.8839)
	+Comm time (%) = 73.6823 (8.52844)
	+Outpt time (%) = 0.00301099 (0.00034851)
	+Other time (%) = 156.606 (18.1265)
	+
	+Nlocal: 181.667 ave 198 max 165 min
	+Histogram: 1 1 0 1 0 0 1 0 1 1
	+Nghost: 4980.33 ave 5018 max 4934 min
	+Histogram: 1 0 0 1 0 0 3 0 0 1
	+Neighs: 67120.2 ave 77161 max 60922 min
	+Histogram: 2 0 1 0 1 1 0 0 0 1
	+
	+Total # of neighbors = 402721
	+Ave neighs/atom = 369.469
	+Ave special neighs/atom = 2.05872
	+Neighbor list builds = 20601
	+Dangerous builds = 3238
	+reset_timestep 0
	+
	+
	+variable lambda equal ramp(0.0,1.0)
	+variable minusl equal 1.0-v_lambda
	+variable q1 equal 0.145v_lambda-0.180(1.0-v_lambda)
	+variable q2 equal -0.180*(1.0-v_lambda)
	+variable q3 equal 0.060*(1.0-v_lambda)
	+variable q4 equal 0.040v_lambda+0.060(1.0-v_lambda)
	+variable q5 equal -0.683*v_lambda
	+variable q6 equal 0.418*v_lambda
	+
	+fix fADAPT all adapt/fep 125000 pair lj/cut/coul/long/soft lambda 23 78 v_minusl pair lj/cut/coul/long/soft lambda 3 4 v_minusl pair lj/cut/coul/long/soft lambda 4 6 v_lambda pair lj/cut/coul/long/soft lambda 56 78 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 atom charge 3 v_q3 atom charge 4 v_q4 atom charge 5 v_q5 atom charge 6 v_q6 after yes
	+
	+variable dlambda equal 0.05
	+variable minusdl equal -0.05
	+variable dq1 equal 0.145v_dlambda+0.180v_dlambda
	+variable dq2 equal 0.180*v_dlambda
	+variable dq3 equal -0.060*v_dlambda
	+variable dq4 equal 0.040v_dlambda-0.060v_dlambda
	+variable dq5 equal -0.683*v_dlambda
	+variable dq6 equal 0.418*v_dlambda
	+
	+compute cFEP all fep ${temp} pair lj/cut/coul/long/soft lambda 23 78 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 56 78 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6
	+compute cFEP all fep 300 pair lj/cut/coul/long/soft lambda 23 78 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 56 78 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6
	+
	+fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep01.lmp
	+
	+# compute cRDF all rdf 100 1 1
	+# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
	+
	+compute cMSD all msd
	+fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+fix fMSD all ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+
	+dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	+dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz
	+dump_modify dCONF element C C H H O H H O
	+
	+# restart ${nrestart} restart.*.lmp
	+
	+run ${nsteps}
	+run 2500000
	+PPPM initialization ...
	+ G vector (1/distance) = 0.26831
	+ grid = 12 12 12
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0252954
	+ estimated relative force accuracy = 7.61763e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 2717 288
	+FEP settings ...
	+ temperature = 300.000000
	+ tail no
	+ lj/cut/coul/long/soft lambda 2-3 7-8
	+ lj/cut/coul/long/soft lambda 3-3 4-4
	+ lj/cut/coul/long/soft lambda 4-4 6-6
	+ lj/cut/coul/long/soft lambda 5-6 7-8
	+ 1-1 charge
	+ 2-2 charge
	+ 3-3 charge
	+ 4-4 charge
	+ 5-5 charge
	+ 6-6 charge
	+SHAKE stats (type/ave/delta) on step 0
	+ 2 1.08997 9.29215e-07
	+ 4 0.944974 0
	+ 5 0.999973 4.8169e-06
	+ 6 109.47 0.000437315
	+Memory usage per processor = 10.4991 Mbytes
	+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	+TotEng = -3371.0135 KinEng = 655.6766 Temp = 302.7054
	+PotEng = -4026.6900 E_bond = 0.6724 E_angle = 0.9161
	+E_dihed = 0.2479 E_impro = 0.0000 E_vdwl = 808.3090
	+E_coul = 14675.3252 E_long = -19512.1606 Press = 1080.5991
	+Volume = 10656.4564
	+SHAKE stats (type/ave/delta) on step 5000
	+ 2 1.09 1.16691e-07
	+ 4 0.945002 0
	+ 5 1 4.05557e-06
	+ 6 109.47 0.000387944
	+---------------- Step 5000 ----- CPU = 15.4922 (sec) ----------------
	+TotEng = -3397.2891 KinEng = 620.6703 Temp = 286.5441
	+PotEng = -4017.9594 E_bond = 0.3173 E_angle = 2.4182
	+E_dihed = 0.5160 E_impro = 0.0000 E_vdwl = 785.9697
	+E_coul = 14704.1222 E_long = -19511.3029 Press = 273.1344
	+Volume = 10905.7013
	+SHAKE stats (type/ave/delta) on step 10000
	+ 2 1.08994 1.64381e-06
	+ 4 0.94495 0
	+ 5 0.999949 1.06989e-05
	+ 6 109.47 0.000910004
	+---------------- Step 10000 ----- CPU = 30.7965 (sec) ----------------
	+TotEng = -3353.2012 KinEng = 647.0957 Temp = 298.7438
	+PotEng = -4000.2969 E_bond = 0.0882 E_angle = 3.9950
	+E_dihed = 0.2601 E_impro = 0.0000 E_vdwl = 711.6234
	+E_coul = 14794.2911 E_long = -19510.5548 Press = -975.6212
	+Volume = 10962.9108
	+SHAKE stats (type/ave/delta) on step 15000
	+ 2 1.09008 1.86073e-06
	+ 4 0.945068 0
	+ 5 1.00007 8.89863e-06
	+ 6 109.47 0.000816047
	+---------------- Step 15000 ----- CPU = 46.5743 (sec) ----------------
	+TotEng = -3375.0022 KinEng = 634.7394 Temp = 293.0393
	+PotEng = -4009.7416 E_bond = 0.1649 E_angle = 3.9474
	+E_dihed = 0.5600 E_impro = 0.0000 E_vdwl = 770.5225
	+E_coul = 14727.6263 E_long = -19512.5628 Press = -190.2936
	+Volume = 11012.7669
	+SHAKE stats (type/ave/delta) on step 20000
	+ 2 1.09004 3.16251e-06
	+ 4 0.945038 0
	+ 5 1.00004 1.08834e-05
	+ 6 109.47 0.000869397
	+---------------- Step 20000 ----- CPU = 62.2314 (sec) ----------------
	+TotEng = -3305.3239 KinEng = 637.3817 Temp = 294.2592
	+PotEng = -3942.7057 E_bond = 0.9438 E_angle = 3.1662
	+E_dihed = 1.2728 E_impro = 0.0000 E_vdwl = 746.2285
	+E_coul = 14815.0488 E_long = -19509.3657 Press = -61.2623
	+Volume = 10938.2476
	+SHAKE stats (type/ave/delta) on step 25000
	+ 2 1.08998 1.75947e-06
	+ 4 0.944984 0
	+ 5 0.999983 1.04349e-05
	+ 6 109.47 0.00100037
	+---------------- Step 25000 ----- CPU = 77.8304 (sec) ----------------
	+TotEng = -3378.8569 KinEng = 637.2787 Temp = 294.2116
	+PotEng = -4016.1356 E_bond = 1.2232 E_angle = 2.3117
	+E_dihed = 1.0807 E_impro = 0.0000 E_vdwl = 776.1811
	+E_coul = 14713.5032 E_long = -19510.4355 Press = -445.7392
	+Volume = 11251.0246
	+SHAKE stats (type/ave/delta) on step 30000
	+ 2 1.08997 1.00059e-06
	+ 4 0.944971 0
	+ 5 0.99997 6.25831e-06
	+ 6 109.47 0.000500862
	+---------------- Step 30000 ----- CPU = 95.0376 (sec) ----------------
	+TotEng = -3328.5389 KinEng = 635.0403 Temp = 293.1783
	+PotEng = -3963.5792 E_bond = 0.1137 E_angle = 5.3151
	+E_dihed = 0.7802 E_impro = 0.0000 E_vdwl = 770.6840
	+E_coul = 14768.6674 E_long = -19509.1395 Press = -23.5172
	+Volume = 11283.1327
	+SHAKE stats (type/ave/delta) on step 35000
	+ 2 1.09005 6.61995e-07
	+ 4 0.945039 0
	+ 5 1.00004 4.25046e-06
	+ 6 109.47 0.000356489
	+---------------- Step 35000 ----- CPU = 112.0709 (sec) ----------------
	+TotEng = -3368.4411 KinEng = 649.6135 Temp = 299.9062
	+PotEng = -4018.0546 E_bond = 1.1349 E_angle = 3.6812
	+E_dihed = 0.1828 E_impro = 0.0000 E_vdwl = 787.3432
	+E_coul = 14701.5667 E_long = -19511.9634 Press = 257.7123
	+Volume = 10988.2184
	+SHAKE stats (type/ave/delta) on step 40000
	+ 2 1.09001 3.49842e-06
	+ 4 0.945004 0
	+ 5 1.00001 1.45157e-05
	+ 6 109.47 0.000787296
	+---------------- Step 40000 ----- CPU = 129.0809 (sec) ----------------
	+TotEng = -3364.5836 KinEng = 658.3412 Temp = 303.9355
	+PotEng = -4022.9247 E_bond = 0.5020 E_angle = 3.7303
	+E_dihed = 1.4728 E_impro = 0.0000 E_vdwl = 778.2012
	+E_coul = 14705.7570 E_long = -19512.5882 Press = 533.1673
	+Volume = 10677.3422
	+SHAKE stats (type/ave/delta) on step 45000
	+ 2 1.09002 1.30825e-06
	+ 4 0.94502 0
	+ 5 1.00002 6.40943e-06
	+ 6 109.47 0.00058672
	+---------------- Step 45000 ----- CPU = 145.9834 (sec) ----------------
	+TotEng = -3340.3859 KinEng = 652.0009 Temp = 301.0084
	+PotEng = -3992.3869 E_bond = 1.2376 E_angle = 2.8734
	+E_dihed = 0.1264 E_impro = 0.0000 E_vdwl = 754.6586
	+E_coul = 14761.1078 E_long = -19512.3907 Press = -73.9869
	+Volume = 10785.6085
	+SHAKE stats (type/ave/delta) on step 50000
	+ 2 1.09001 8.84108e-07
	+ 4 0.945007 0
	+ 5 1.00001 6.02348e-06
	+ 6 109.47 0.000473291
	+---------------- Step 50000 ----- CPU = 163.1848 (sec) ----------------
	+TotEng = -3328.9077 KinEng = 655.4982 Temp = 302.6230
	+PotEng = -3984.4059 E_bond = 0.9214 E_angle = 5.8033
	+E_dihed = 0.1574 E_impro = 0.0000 E_vdwl = 819.8576
	+E_coul = 14702.3622 E_long = -19513.5077 Press = 1438.4696
	+Volume = 10885.5741
	+SHAKE stats (type/ave/delta) on step 55000
	+ 2 1.08997 2.96419e-06
	+ 4 0.944975 0
	+ 5 0.999973 5.95482e-06
	+ 6 109.47 0.000621854
	+---------------- Step 55000 ----- CPU = 180.4265 (sec) ----------------
	+TotEng = -3378.2283 KinEng = 663.0962 Temp = 306.1308
	+PotEng = -4041.3244 E_bond = 0.4524 E_angle = 0.8487
	+E_dihed = 0.4312 E_impro = 0.0000 E_vdwl = 753.6032
	+E_coul = 14715.6582 E_long = -19512.3180 Press = -530.5626
	+Volume = 10851.4543
	+SHAKE stats (type/ave/delta) on step 60000
	+ 2 1.0899 8.72362e-07
	+ 4 0.944911 0
	+ 5 0.999907 3.77517e-06
	+ 6 109.47 0.000384255
	+---------------- Step 60000 ----- CPU = 197.6162 (sec) ----------------
	+TotEng = -3383.4320 KinEng = 652.8343 Temp = 301.3932
	+PotEng = -4036.2664 E_bond = 0.8477 E_angle = 4.2891
	+E_dihed = 0.2475 E_impro = 0.0000 E_vdwl = 796.4487
	+E_coul = 14674.7215 E_long = -19512.8208 Press = 249.3436
	+Volume = 10968.1202
	+SHAKE stats (type/ave/delta) on step 65000
	+ 2 1.08989 3.59017e-06
	+ 4 0.944904 0
	+ 5 0.999896 9.65934e-06
	+ 6 109.47 0.000982048
	+---------------- Step 65000 ----- CPU = 215.0092 (sec) ----------------
	+TotEng = -3371.3817 KinEng = 638.9704 Temp = 294.9927
	+PotEng = -4010.3521 E_bond = 0.5107 E_angle = 2.9775
	+E_dihed = 0.4888 E_impro = 0.0000 E_vdwl = 783.6030
	+E_coul = 14712.0976 E_long = -19510.0297 Press = 176.2623
	+Volume = 11031.5386
	+SHAKE stats (type/ave/delta) on step 70000
	+ 2 1.08993 6.01376e-07
	+ 4 0.944935 0
	+ 5 0.999932 3.83762e-06
	+ 6 109.47 0.000456032
	+---------------- Step 70000 ----- CPU = 232.2865 (sec) ----------------
	+TotEng = -3431.4339 KinEng = 639.5764 Temp = 295.2724
	+PotEng = -4071.0103 E_bond = 0.4670 E_angle = 4.7290
	+E_dihed = 0.2452 E_impro = 0.0000 E_vdwl = 776.1376
	+E_coul = 14660.0248 E_long = -19512.6139 Press = -210.5534
	+Volume = 10912.7477
	+SHAKE stats (type/ave/delta) on step 75000
	+ 2 1.08989 6.11709e-07
	+ 4 0.944901 0
	+ 5 0.999896 3.89425e-06
	+ 6 109.47 0.000438982
	+---------------- Step 75000 ----- CPU = 249.1906 (sec) ----------------
	+TotEng = -3400.8257 KinEng = 635.1926 Temp = 293.2486
	+PotEng = -4036.0183 E_bond = 0.6852 E_angle = 4.4556
	+E_dihed = 1.3601 E_impro = 0.0000 E_vdwl = 787.5797
	+E_coul = 14682.8947 E_long = -19512.9936 Press = 97.7090
	+Volume = 11096.5196
	+SHAKE stats (type/ave/delta) on step 80000
	+ 2 1.09016 4.7194e-06
	+ 4 0.945139 0
	+ 5 1.00015 8.41451e-06
	+ 6 109.47 0.000796936
	+---------------- Step 80000 ----- CPU = 266.1977 (sec) ----------------
	+TotEng = -3353.2894 KinEng = 646.5855 Temp = 298.5083
	+PotEng = -3999.8748 E_bond = 1.9573 E_angle = 4.2704
	+E_dihed = 1.2505 E_impro = 0.0000 E_vdwl = 720.1205
	+E_coul = 14783.4796 E_long = -19510.9531 Press = -932.9852
	+Volume = 10962.8642
	+SHAKE stats (type/ave/delta) on step 85000
	+ 2 1.08993 6.70224e-07
	+ 4 0.944942 0
	+ 5 0.999939 5.56685e-06
	+ 6 109.47 0.00040591
	+---------------- Step 85000 ----- CPU = 282.8139 (sec) ----------------
	+TotEng = -3382.4529 KinEng = 630.1106 Temp = 290.9024
	+PotEng = -4012.5635 E_bond = 0.1977 E_angle = 3.7242
	+E_dihed = 0.3789 E_impro = 0.0000 E_vdwl = 724.5138
	+E_coul = 14768.5916 E_long = -19509.9696 Press = -1443.1402
	+Volume = 11185.6646
	+SHAKE stats (type/ave/delta) on step 90000
	+ 2 1.09006 2.06574e-06
	+ 4 0.945058 0
	+ 5 1.00006 6.66194e-06
	+ 6 109.47 0.000609314
	+---------------- Step 90000 ----- CPU = 299.3212 (sec) ----------------
	+TotEng = -3404.7912 KinEng = 652.9085 Temp = 301.4274
	+PotEng = -4057.6997 E_bond = 0.0976 E_angle = 3.6948
	+E_dihed = 0.3424 E_impro = 0.0000 E_vdwl = 797.6886
	+E_coul = 14652.1613 E_long = -19511.6845 Press = 336.1002
	+Volume = 10932.8638
	+SHAKE stats (type/ave/delta) on step 95000
	+ 2 1.09001 4.63326e-07
	+ 4 0.945007 0
	+ 5 1.00001 4.53606e-06
	+ 6 109.47 0.000359815
	+---------------- Step 95000 ----- CPU = 316.0690 (sec) ----------------
	+TotEng = -3369.7267 KinEng = 628.6288 Temp = 290.2182
	+PotEng = -3998.3554 E_bond = 0.0167 E_angle = 2.7403
	+E_dihed = 0.0450 E_impro = 0.0000 E_vdwl = 788.2342
	+E_coul = 14724.6480 E_long = -19514.0396 Press = 241.0936
	+Volume = 11052.1964
	+SHAKE stats (type/ave/delta) on step 100000
	+ 2 1.09013 2.57947e-06
	+ 4 0.945117 0
	+ 5 1.00012 6.34093e-06
	+ 6 109.47 0.000508259
	+---------------- Step 100000 ----- CPU = 332.8984 (sec) ----------------
	+TotEng = -3373.5686 KinEng = 640.2886 Temp = 295.6012
	+PotEng = -4013.8572 E_bond = 0.1762 E_angle = 3.2351
	+E_dihed = 1.9328 E_impro = 0.0000 E_vdwl = 738.1254
	+E_coul = 14752.5030 E_long = -19509.8298 Press = -819.2435
	+Volume = 11000.2126
	+SHAKE stats (type/ave/delta) on step 105000
	+ 2 1.08998 5.04982e-07
	+ 4 0.944985 0
	+ 5 0.999985 4.71999e-06
	+ 6 109.47 0.000385072
	+---------------- Step 105000 ----- CPU = 349.7049 (sec) ----------------
	+TotEng = -3329.8698 KinEng = 671.5793 Temp = 310.0471
	+PotEng = -4001.4491 E_bond = 0.2036 E_angle = 1.7652
	+E_dihed = 1.0761 E_impro = 0.0000 E_vdwl = 741.7362
	+E_coul = 14764.4901 E_long = -19510.7202 Press = -367.4487
	+Volume = 10914.2346
	+SHAKE stats (type/ave/delta) on step 110000
	+ 2 1.09022 7.64171e-06
	+ 4 0.945194 0
	+ 5 1.0002 1.50723e-05
	+ 6 109.47 0.00112379
	+---------------- Step 110000 ----- CPU = 366.6443 (sec) ----------------
	+TotEng = -3343.6953 KinEng = 684.5343 Temp = 316.0281
	+PotEng = -4028.2295 E_bond = 0.2815 E_angle = 5.3275
	+E_dihed = 0.2886 E_impro = 0.0000 E_vdwl = 754.6691
	+E_coul = 14722.3530 E_long = -19511.1492 Press = -745.4725
	+Volume = 10941.4517
	+SHAKE stats (type/ave/delta) on step 115000
	+ 2 1.09004 1.68656e-06
	+ 4 0.945035 0
	+ 5 1.00004 9.69742e-06
	+ 6 109.47 0.000552822
	+---------------- Step 115000 ----- CPU = 383.6664 (sec) ----------------
	+TotEng = -3284.5221 KinEng = 628.9685 Temp = 290.3751
	+PotEng = -3913.4906 E_bond = 0.8680 E_angle = 8.0183
	+E_dihed = 1.2967 E_impro = 0.0000 E_vdwl = 717.9661
	+E_coul = 14871.1382 E_long = -19512.7779 Press = -871.5790
	+Volume = 11262.8944
	+SHAKE stats (type/ave/delta) on step 120000
	+ 2 1.09002 2.51126e-07
	+ 4 0.945018 0
	+ 5 1.00002 3.97181e-06
	+ 6 109.47 0.000372215
	+---------------- Step 120000 ----- CPU = 400.7003 (sec) ----------------
	+TotEng = -3420.0976 KinEng = 629.6622 Temp = 290.6954
	+PotEng = -4049.7598 E_bond = 0.7673 E_angle = 4.0931
	+E_dihed = 1.3341 E_impro = 0.0000 E_vdwl = 793.2688
	+E_coul = 14661.3432 E_long = -19510.5664 Press = 54.1763
	+Volume = 10898.1399
	+SHAKE stats (type/ave/delta) on step 125000
	+ 2 1.08992 1.9666e-06
	+ 4 0.944933 0
	+ 5 0.99993 1.14579e-05
	+ 6 109.47 0.00112649
	+---------------- Step 125000 ----- CPU = 417.5921 (sec) ----------------
	+TotEng = -3344.8601 KinEng = 664.9613 Temp = 306.9918
	+PotEng = -4009.8214 E_bond = 0.2687 E_angle = 3.9016
	+E_dihed = 0.3025 E_impro = 0.0000 E_vdwl = 821.2973
	+E_coul = 14675.5203 E_long = -19511.1117 Press = 851.1867
	+Volume = 11032.9837
	+SHAKE stats (type/ave/delta) on step 130000
	+ 2 1.09 4.31605e-07
	+ 4 0.944999 0
	+ 5 1 4.10334e-06
	+ 6 109.47 0.000360378
	+---------------- Step 130000 ----- CPU = 433.2573 (sec) ----------------
	+TotEng = -3317.0472 KinEng = 666.8142 Temp = 307.8473
	+PotEng = -3983.8613 E_bond = 0.5737 E_angle = 2.2814
	+E_dihed = 1.4423 E_impro = 0.0000 E_vdwl = 785.5579
	+E_coul = 14737.9620 E_long = -19511.6786 Press = 275.7891
	+Volume = 11050.2582
	+SHAKE stats (type/ave/delta) on step 135000
	+ 2 1.08993 1.0324e-07
	+ 4 0.944938 0
	+ 5 0.999936 4.00168e-06
	+ 6 109.47 0.000381482
	+---------------- Step 135000 ----- CPU = 448.8157 (sec) ----------------
	+TotEng = -3356.9234 KinEng = 639.7787 Temp = 295.3658
	+PotEng = -3996.7021 E_bond = 0.1589 E_angle = 3.6455
	+E_dihed = 1.5565 E_impro = 0.0000 E_vdwl = 768.0773
	+E_coul = 14743.8738 E_long = -19514.0141 Press = 334.2211
	+Volume = 10812.5171
	+SHAKE stats (type/ave/delta) on step 140000
	+ 2 1.08996 3.54364e-06
	+ 4 0.944971 0
	+ 5 0.999968 8.45291e-06
	+ 6 109.47 0.000834713
	+---------------- Step 140000 ----- CPU = 464.5419 (sec) ----------------
	+TotEng = -3417.3886 KinEng = 625.0661 Temp = 288.5735
	+PotEng = -4042.4547 E_bond = 0.1323 E_angle = 5.9527
	+E_dihed = 0.1083 E_impro = 0.0000 E_vdwl = 833.3873
	+E_coul = 14632.6978 E_long = -19514.7331 Press = 638.0896
	+Volume = 11001.0612
	+SHAKE stats (type/ave/delta) on step 145000
	+ 2 1.08987 2.52369e-06
	+ 4 0.944889 0
	+ 5 0.999883 7.64735e-06
	+ 6 109.47 0.000540758
	+---------------- Step 145000 ----- CPU = 479.4872 (sec) ----------------
	+TotEng = -3401.1257 KinEng = 647.8002 Temp = 299.0691
	+PotEng = -4048.9260 E_bond = 0.0038 E_angle = 3.9682
	+E_dihed = 0.0784 E_impro = 0.0000 E_vdwl = 839.2913
	+E_coul = 14619.3126 E_long = -19511.5804 Press = 942.3687
	+Volume = 10959.3654
	+SHAKE stats (type/ave/delta) on step 150000
	+ 2 1.09006 5.05664e-06
	+ 4 0.945052 0
	+ 5 1.00006 1.293e-05
	+ 6 109.47 0.0010291
	+---------------- Step 150000 ----- CPU = 494.5589 (sec) ----------------
	+TotEng = -3355.8660 KinEng = 632.9666 Temp = 292.2209
	+PotEng = -3988.8325 E_bond = 1.1202 E_angle = 5.4144
	+E_dihed = 0.5518 E_impro = 0.0000 E_vdwl = 768.2961
	+E_coul = 14746.7920 E_long = -19511.0070 Press = -213.0377
	+Volume = 11016.1851
	+SHAKE stats (type/ave/delta) on step 155000
	+ 2 1.08998 7.34001e-07
	+ 4 0.944981 0
	+ 5 0.999981 4.89451e-06
	+ 6 109.47 0.000459302
	+---------------- Step 155000 ----- CPU = 511.6860 (sec) ----------------
	+TotEng = -3381.8726 KinEng = 616.5167 Temp = 284.6265
	+PotEng = -3998.3894 E_bond = 0.8030 E_angle = 4.3553
	+E_dihed = 0.0863 E_impro = 0.0000 E_vdwl = 767.7159
	+E_coul = 14739.1812 E_long = -19510.5310 Press = 87.2769
	+Volume = 10919.4180
	+SHAKE stats (type/ave/delta) on step 160000
	+ 2 1.08994 3.32403e-06
	+ 4 0.944948 0
	+ 5 0.999945 1.50659e-05
	+ 6 109.47 0.00111724
	+---------------- Step 160000 ----- CPU = 528.2212 (sec) ----------------
	+TotEng = -3296.9420 KinEng = 696.4698 Temp = 321.5383
	+PotEng = -3993.4118 E_bond = 0.7596 E_angle = 4.0995
	+E_dihed = 1.7638 E_impro = 0.0000 E_vdwl = 727.1386
	+E_coul = 14784.8983 E_long = -19512.0717 Press = -622.7612
	+Volume = 10918.5435
	+SHAKE stats (type/ave/delta) on step 165000
	+ 2 1.09017 8.56109e-07
	+ 4 0.945145 0
	+ 5 1.00015 8.97022e-06
	+ 6 109.47 0.000828983
	+---------------- Step 165000 ----- CPU = 545.2619 (sec) ----------------
	+TotEng = -3353.1062 KinEng = 653.1302 Temp = 301.5298
	+PotEng = -4006.2364 E_bond = 0.9080 E_angle = 4.2412
	+E_dihed = 0.8002 E_impro = 0.0000 E_vdwl = 773.2348
	+E_coul = 14726.0121 E_long = -19511.4327 Press = -221.5327
	+Volume = 11089.0012
	+SHAKE stats (type/ave/delta) on step 170000
	+ 2 1.09012 7.76656e-08
	+ 4 0.9451 0
	+ 5 1.00011 3.52511e-06
	+ 6 109.47 0.00035189
	+---------------- Step 170000 ----- CPU = 562.4239 (sec) ----------------
	+TotEng = -3437.9764 KinEng = 618.9946 Temp = 285.7704
	+PotEng = -4056.9710 E_bond = 0.2887 E_angle = 3.1143
	+E_dihed = 1.4985 E_impro = 0.0000 E_vdwl = 717.4619
	+E_coul = 14731.0049 E_long = -19510.3393 Press = -1613.7841
	+Volume = 10949.8432
	+SHAKE stats (type/ave/delta) on step 175000
	+ 2 1.09 3.78958e-06
	+ 4 0.945002 0
	+ 5 1 7.0714e-06
	+ 6 109.47 0.000609983
	+---------------- Step 175000 ----- CPU = 579.2729 (sec) ----------------
	+TotEng = -3358.8415 KinEng = 664.5103 Temp = 306.7836
	+PotEng = -4023.3518 E_bond = 1.7314 E_angle = 4.8238
	+E_dihed = 2.6318 E_impro = 0.0000 E_vdwl = 775.2502
	+E_coul = 14698.3433 E_long = -19506.1323 Press = -313.4391
	+Volume = 11078.6247
	+SHAKE stats (type/ave/delta) on step 180000
	+ 2 1.08995 8.72771e-07
	+ 4 0.944957 0
	+ 5 0.999955 6.65685e-06
	+ 6 109.47 0.000439247
	+---------------- Step 180000 ----- CPU = 596.0401 (sec) ----------------
	+TotEng = -3333.1916 KinEng = 643.5697 Temp = 297.1160
	+PotEng = -3976.7613 E_bond = 1.9385 E_angle = 3.0059
	+E_dihed = 1.0222 E_impro = 0.0000 E_vdwl = 771.5606
	+E_coul = 14758.8353 E_long = -19513.1237 Press = 55.1479
	+Volume = 11197.4867
	+SHAKE stats (type/ave/delta) on step 185000
	+ 2 1.08989 2.0052e-06
	+ 4 0.944909 0
	+ 5 0.999904 7.59828e-06
	+ 6 109.47 0.000628969
	+---------------- Step 185000 ----- CPU = 612.9252 (sec) ----------------
	+TotEng = -3357.8358 KinEng = 643.1984 Temp = 296.9446
	+PotEng = -4001.0342 E_bond = 0.0168 E_angle = 3.6566
	+E_dihed = 0.6860 E_impro = 0.0000 E_vdwl = 806.7641
	+E_coul = 14698.3534 E_long = -19510.5111 Press = 838.8344
	+Volume = 10950.1690
	+SHAKE stats (type/ave/delta) on step 190000
	+ 2 1.08991 9.32209e-07
	+ 4 0.94492 0
	+ 5 0.999916 5.60512e-06
	+ 6 109.47 0.000508052
	+---------------- Step 190000 ----- CPU = 629.6683 (sec) ----------------
	+TotEng = -3419.1495 KinEng = 612.8269 Temp = 282.9230
	+PotEng = -4031.9763 E_bond = 0.3588 E_angle = 3.6487
	+E_dihed = 0.2641 E_impro = 0.0000 E_vdwl = 756.5502
	+E_coul = 14718.7316 E_long = -19511.5298 Press = -890.2534
	+Volume = 11103.7764
	+SHAKE stats (type/ave/delta) on step 195000
	+ 2 1.08991 3.07379e-07
	+ 4 0.944918 0
	+ 5 0.999914 4.13258e-06
	+ 6 109.47 0.000400219
	+---------------- Step 195000 ----- CPU = 646.4967 (sec) ----------------
	+TotEng = -3335.5009 KinEng = 675.3413 Temp = 311.7840
	+PotEng = -4010.8422 E_bond = 0.0666 E_angle = 5.9266
	+E_dihed = 2.0243 E_impro = 0.0000 E_vdwl = 815.0282
	+E_coul = 14677.9432 E_long = -19511.8312 Press = 1196.1663
	+Volume = 10726.2703
	+SHAKE stats (type/ave/delta) on step 200000
	+ 2 1.08999 3.3115e-06
	+ 4 0.94499 0
	+ 5 0.999991 7.32347e-06
	+ 6 109.47 0.000647549
	+---------------- Step 200000 ----- CPU = 663.3624 (sec) ----------------
	+TotEng = -3300.6847 KinEng = 668.3190 Temp = 308.5420
	+PotEng = -3969.0037 E_bond = 0.4844 E_angle = 5.5956
	+E_dihed = 0.7765 E_impro = 0.0000 E_vdwl = 719.7492
	+E_coul = 14815.9534 E_long = -19511.5628 Press = -596.0286
	+Volume = 10919.5678
	+SHAKE stats (type/ave/delta) on step 205000
	+ 2 1.09 2.81024e-06
	+ 4 0.944997 0
	+ 5 1 1.07654e-05
	+ 6 109.47 0.00121095
	+---------------- Step 205000 ----- CPU = 680.3285 (sec) ----------------
	+TotEng = -3312.0295 KinEng = 643.5258 Temp = 297.0957
	+PotEng = -3955.5553 E_bond = 0.3085 E_angle = 4.3343
	+E_dihed = 0.4721 E_impro = 0.0000 E_vdwl = 745.2796
	+E_coul = 14808.1889 E_long = -19514.1386 Press = -79.6444
	+Volume = 10916.2105
	+SHAKE stats (type/ave/delta) on step 210000
	+ 2 1.09002 3.13349e-06
	+ 4 0.945019 0
	+ 5 1.00002 7.03549e-06
	+ 6 109.47 0.000638552
	+---------------- Step 210000 ----- CPU = 697.3880 (sec) ----------------
	+TotEng = -3346.1631 KinEng = 641.9804 Temp = 296.3823
	+PotEng = -3988.1435 E_bond = 0.6268 E_angle = 3.9551
	+E_dihed = 2.6175 E_impro = 0.0000 E_vdwl = 740.1601
	+E_coul = 14775.0876 E_long = -19510.5907 Press = -309.3427
	+Volume = 10937.2124
	+SHAKE stats (type/ave/delta) on step 215000
	+ 2 1.08992 3.02027e-07
	+ 4 0.944927 0
	+ 5 0.999924 4.92211e-06
	+ 6 109.47 0.000418437
	+---------------- Step 215000 ----- CPU = 714.5373 (sec) ----------------
	+TotEng = -3378.9223 KinEng = 618.6503 Temp = 285.6115
	+PotEng = -3997.5725 E_bond = 0.3729 E_angle = 5.1600
	+E_dihed = 0.1258 E_impro = 0.0000 E_vdwl = 800.6910
	+E_coul = 14706.2526 E_long = -19510.1749 Press = 693.5429
	+Volume = 11021.7680
	+SHAKE stats (type/ave/delta) on step 220000
	+ 2 1.09003 4.36421e-07
	+ 4 0.945024 0
	+ 5 1.00003 5.19759e-06
	+ 6 109.47 0.000386422
	+---------------- Step 220000 ----- CPU = 731.8926 (sec) ----------------
	+TotEng = -3289.7780 KinEng = 686.1284 Temp = 316.7640
	+PotEng = -3975.9064 E_bond = 0.2292 E_angle = 5.0022
	+E_dihed = 1.4067 E_impro = 0.0000 E_vdwl = 730.9466
	+E_coul = 14797.9823 E_long = -19511.4735 Press = -666.4237
	+Volume = 11160.2184
	+SHAKE stats (type/ave/delta) on step 225000
	+ 2 1.08991 1.71101e-06
	+ 4 0.94492 0
	+ 5 0.999916 7.25987e-06
	+ 6 109.47 0.000558929
	+---------------- Step 225000 ----- CPU = 748.9705 (sec) ----------------
	+TotEng = -3376.2788 KinEng = 657.2388 Temp = 303.4266
	+PotEng = -4033.5177 E_bond = 0.1140 E_angle = 3.0364
	+E_dihed = 0.1067 E_impro = 0.0000 E_vdwl = 846.6649
	+E_coul = 14628.7095 E_long = -19512.1491 Press = 924.7643
	+Volume = 11217.3270
	+SHAKE stats (type/ave/delta) on step 230000
	+ 2 1.08994 2.83312e-07
	+ 4 0.944948 0
	+ 5 0.999946 4.97586e-06
	+ 6 109.47 0.000424647
	+---------------- Step 230000 ----- CPU = 766.1984 (sec) ----------------
	+TotEng = -3345.5506 KinEng = 668.9781 Temp = 308.8463
	+PotEng = -4014.5287 E_bond = 0.1349 E_angle = 2.3630
	+E_dihed = 0.1876 E_impro = 0.0000 E_vdwl = 731.2273
	+E_coul = 14762.3999 E_long = -19510.8414 Press = -853.7569
	+Volume = 10996.8828
	+SHAKE stats (type/ave/delta) on step 235000
	+ 2 1.08994 8.5225e-07
	+ 4 0.944952 0
	+ 5 0.99995 8.39018e-06
	+ 6 109.47 0.00069453
	+---------------- Step 235000 ----- CPU = 783.3973 (sec) ----------------
	+TotEng = -3318.5746 KinEng = 673.0842 Temp = 310.7419
	+PotEng = -3991.6589 E_bond = 1.1039 E_angle = 2.4564
	+E_dihed = 0.2128 E_impro = 0.0000 E_vdwl = 721.9958
	+E_coul = 14794.5584 E_long = -19511.9861 Press = -992.2632
	+Volume = 11104.4920
	+SHAKE stats (type/ave/delta) on step 240000
	+ 2 1.08998 1.90485e-06
	+ 4 0.944986 0
	+ 5 0.999986 7.70553e-06
	+ 6 109.47 0.000763395
	+---------------- Step 240000 ----- CPU = 800.3143 (sec) ----------------
	+TotEng = -3340.6692 KinEng = 636.8987 Temp = 294.0362
	+PotEng = -3977.5680 E_bond = 0.5325 E_angle = 2.7338
	+E_dihed = 0.2707 E_impro = 0.0000 E_vdwl = 710.6384
	+E_coul = 14821.9437 E_long = -19513.6871 Press = -1078.6760
	+Volume = 10935.4366
	+SHAKE stats (type/ave/delta) on step 245000
	+ 2 1.09002 8.28487e-07
	+ 4 0.945018 0
	+ 5 1.00002 7.43569e-06
	+ 6 109.47 0.000672992
	+---------------- Step 245000 ----- CPU = 817.8267 (sec) ----------------
	+TotEng = -3359.0188 KinEng = 636.5906 Temp = 293.8940
	+PotEng = -3995.6094 E_bond = 0.3770 E_angle = 2.4285
	+E_dihed = 0.9541 E_impro = 0.0000 E_vdwl = 786.0912
	+E_coul = 14723.0241 E_long = -19508.4843 Press = 146.3068
	+Volume = 11000.2401
	+SHAKE stats (type/ave/delta) on step 250000
	+ 2 1.09011 7.86841e-07
	+ 4 0.945097 0
	+ 5 1.0001 5.99079e-06
	+ 6 109.47 0.000599695
	+---------------- Step 250000 ----- CPU = 834.6626 (sec) ----------------
	+TotEng = -3306.1216 KinEng = 654.4601 Temp = 302.1438
	+PotEng = -3960.5817 E_bond = 0.0652 E_angle = 2.7902
	+E_dihed = 0.5687 E_impro = 0.0000 E_vdwl = 774.4579
	+E_coul = 14771.5395 E_long = -19510.0031 Press = 614.4735
	+Volume = 11044.7025
	+SHAKE stats (type/ave/delta) on step 255000
	+ 2 1.09 1.98754e-06
	+ 4 0.945003 0
	+ 5 1 6.59113e-06
	+ 6 109.47 0.000661247
	+---------------- Step 255000 ----- CPU = 850.2363 (sec) ----------------
	+TotEng = -3323.0012 KinEng = 676.7354 Temp = 312.4276
	+PotEng = -3999.7367 E_bond = 0.2865 E_angle = 3.0364
	+E_dihed = 0.9528 E_impro = 0.0000 E_vdwl = 751.4255
	+E_coul = 14755.4340 E_long = -19510.8719 Press = -428.1260
	+Volume = 10900.7920
	+SHAKE stats (type/ave/delta) on step 260000
	+ 2 1.09001 1.85913e-06
	+ 4 0.945007 0
	+ 5 1.00001 6.45621e-06
	+ 6 109.47 0.000713545
	+---------------- Step 260000 ----- CPU = 866.0390 (sec) ----------------
	+TotEng = -3351.2206 KinEng = 640.0097 Temp = 295.4724
	+PotEng = -3991.2302 E_bond = 0.4156 E_angle = 5.3551
	+E_dihed = 0.3383 E_impro = 0.0000 E_vdwl = 812.2610
	+E_coul = 14703.3165 E_long = -19512.9167 Press = 1073.5822
	+Volume = 10889.1580
	+SHAKE stats (type/ave/delta) on step 265000
	+ 2 1.09002 2.9274e-06
	+ 4 0.945018 0
	+ 5 1.00002 8.46104e-06
	+ 6 109.47 0.000685486
	+---------------- Step 265000 ----- CPU = 881.6759 (sec) ----------------
	+TotEng = -3348.9054 KinEng = 657.0725 Temp = 303.3498
	+PotEng = -4005.9779 E_bond = 1.0278 E_angle = 4.0307
	+E_dihed = 0.6831 E_impro = 0.0000 E_vdwl = 783.0839
	+E_coul = 14714.4843 E_long = -19509.2877 Press = 600.5071
	+Volume = 10918.2729
	+SHAKE stats (type/ave/delta) on step 270000
	+ 2 1.08999 5.70551e-07
	+ 4 0.94499 0
	+ 5 0.999991 4.13334e-06
	+ 6 109.47 0.000370824
	+---------------- Step 270000 ----- CPU = 897.0224 (sec) ----------------
	+TotEng = -3323.0789 KinEng = 646.3566 Temp = 298.4026
	+PotEng = -3969.4355 E_bond = 0.2554 E_angle = 5.8283
	+E_dihed = 0.6522 E_impro = 0.0000 E_vdwl = 748.7898
	+E_coul = 14786.0243 E_long = -19510.9854 Press = -195.9490
	+Volume = 11046.7120
	+SHAKE stats (type/ave/delta) on step 275000
	+ 2 1.09007 5.2832e-07
	+ 4 0.945063 0
	+ 5 1.00007 4.83014e-06
	+ 6 109.47 0.000376957
	+---------------- Step 275000 ----- CPU = 912.7092 (sec) ----------------
	+TotEng = -3312.0526 KinEng = 658.1700 Temp = 303.8565
	+PotEng = -3970.2226 E_bond = 0.2551 E_angle = 3.5246
	+E_dihed = 0.8077 E_impro = 0.0000 E_vdwl = 785.6046
	+E_coul = 14750.8115 E_long = -19511.2261 Press = 671.2462
	+Volume = 11078.5899
	+SHAKE stats (type/ave/delta) on step 280000
	+ 2 1.09006 3.10544e-06
	+ 4 0.945055 0
	+ 5 1.00006 1.08457e-05
	+ 6 109.47 0.000868875
	+---------------- Step 280000 ----- CPU = 929.4502 (sec) ----------------
	+TotEng = -3398.2937 KinEng = 609.1173 Temp = 281.2104
	+PotEng = -4007.4110 E_bond = 0.3429 E_angle = 2.3868
	+E_dihed = 0.2113 E_impro = 0.0000 E_vdwl = 820.6517
	+E_coul = 14678.6638 E_long = -19509.6675 Press = 930.0138
	+Volume = 10974.0804
	+SHAKE stats (type/ave/delta) on step 285000
	+ 2 1.08987 2.6457e-06
	+ 4 0.944883 0
	+ 5 0.999878 8.03661e-06
	+ 6 109.47 0.000695007
	+---------------- Step 285000 ----- CPU = 946.3440 (sec) ----------------
	+TotEng = -3384.3120 KinEng = 651.3564 Temp = 300.7109
	+PotEng = -4035.6684 E_bond = 0.1865 E_angle = 1.6615
	+E_dihed = 0.5115 E_impro = 0.0000 E_vdwl = 736.9026
	+E_coul = 14736.4632 E_long = -19511.3937 Press = -1034.5370
	+Volume = 11022.3972
	+SHAKE stats (type/ave/delta) on step 290000
	+ 2 1.09015 1.14126e-06
	+ 4 0.945127 0
	+ 5 1.00014 6.82178e-06
	+ 6 109.47 0.000698171
	+---------------- Step 290000 ----- CPU = 962.8132 (sec) ----------------
	+TotEng = -3332.2955 KinEng = 620.4546 Temp = 286.4445
	+PotEng = -3952.7500 E_bond = 0.5937 E_angle = 4.1426
	+E_dihed = 1.7007 E_impro = 0.0000 E_vdwl = 696.1062
	+E_coul = 14855.9956 E_long = -19511.2887 Press = -1236.5855
	+Volume = 11062.2758
	+SHAKE stats (type/ave/delta) on step 295000
	+ 2 1.08997 3.67619e-06
	+ 4 0.944973 0
	+ 5 0.99997 1.04995e-05
	+ 6 109.47 0.000965328
	+---------------- Step 295000 ----- CPU = 979.6948 (sec) ----------------
	+TotEng = -3256.7481 KinEng = 661.4652 Temp = 305.3778
	+PotEng = -3918.2132 E_bond = 1.0636 E_angle = 2.4867
	+E_dihed = 1.1270 E_impro = 0.0000 E_vdwl = 730.3392
	+E_coul = 14859.2909 E_long = -19512.5207 Press = -70.1528
	+Volume = 11065.2333
	+SHAKE stats (type/ave/delta) on step 300000
	+ 2 1.08998 8.09089e-07
	+ 4 0.944979 0
	+ 5 0.99998 5.70657e-06
	+ 6 109.47 0.000685174
	+---------------- Step 300000 ----- CPU = 996.3067 (sec) ----------------
	+TotEng = -3387.7020 KinEng = 635.4179 Temp = 293.3526
	+PotEng = -4023.1199 E_bond = 0.2331 E_angle = 4.2294
	+E_dihed = 0.3515 E_impro = 0.0000 E_vdwl = 800.0369
	+E_coul = 14682.5561 E_long = -19510.5269 Press = 532.8735
	+Volume = 10912.2964
	+SHAKE stats (type/ave/delta) on step 305000
	+ 2 1.08994 1.50039e-06
	+ 4 0.944944 0
	+ 5 0.999942 4.6946e-06
	+ 6 109.47 0.000437557
	+---------------- Step 305000 ----- CPU = 1013.0146 (sec) ----------------
	+TotEng = -3325.7310 KinEng = 637.2271 Temp = 294.1878
	+PotEng = -3962.9582 E_bond = 0.0255 E_angle = 4.2143
	+E_dihed = 1.0860 E_impro = 0.0000 E_vdwl = 768.5151
	+E_coul = 14772.2463 E_long = -19509.0454 Press = 274.0375
	+Volume = 11012.2435
	+SHAKE stats (type/ave/delta) on step 310000
	+ 2 1.09 9.51727e-07
	+ 4 0.944998 0
	+ 5 1 6.53716e-06
	+ 6 109.47 0.000653634
	+---------------- Step 310000 ----- CPU = 1029.5112 (sec) ----------------
	+TotEng = -3316.8573 KinEng = 659.4991 Temp = 304.4701
	+PotEng = -3976.3564 E_bond = 0.7672 E_angle = 2.9512
	+E_dihed = 0.0267 E_impro = 0.0000 E_vdwl = 736.2826
	+E_coul = 14796.3645 E_long = -19512.7487 Press = -242.1177
	+Volume = 10785.0379
	+SHAKE stats (type/ave/delta) on step 315000
	+ 2 1.08996 3.65023e-06
	+ 4 0.944968 0
	+ 5 0.999967 1.06647e-05
	+ 6 109.47 0.000911396
	+---------------- Step 315000 ----- CPU = 1045.5465 (sec) ----------------
	+TotEng = -3405.1390 KinEng = 635.0359 Temp = 293.1762
	+PotEng = -4040.1749 E_bond = 0.1821 E_angle = 3.0462
	+E_dihed = 0.1545 E_impro = 0.0000 E_vdwl = 807.1509
	+E_coul = 14660.8761 E_long = -19511.5847 Press = 668.9048
	+Volume = 10867.8484
	+SHAKE stats (type/ave/delta) on step 320000
	+ 2 1.09006 6.72442e-07
	+ 4 0.945055 0
	+ 5 1.00006 4.45972e-06
	+ 6 109.47 0.000437223
	+---------------- Step 320000 ----- CPU = 1061.7528 (sec) ----------------
	+TotEng = -3397.1039 KinEng = 623.8499 Temp = 288.0120
	+PotEng = -4020.9538 E_bond = 0.4950 E_angle = 4.3228
	+E_dihed = 0.2769 E_impro = 0.0000 E_vdwl = 750.7171
	+E_coul = 14734.2640 E_long = -19511.0298 Press = -559.7701
	+Volume = 10985.0244
	+SHAKE stats (type/ave/delta) on step 325000
	+ 2 1.08992 2.70292e-06
	+ 4 0.944934 0
	+ 5 0.999931 1.52959e-05
	+ 6 109.47 0.00125836
	+---------------- Step 325000 ----- CPU = 1078.6698 (sec) ----------------
	+TotEng = -3308.5200 KinEng = 655.0608 Temp = 302.4211
	+PotEng = -3963.5808 E_bond = 0.9290 E_angle = 3.3162
	+E_dihed = 0.7250 E_impro = 0.0000 E_vdwl = 793.1479
	+E_coul = 14750.3455 E_long = -19512.0443 Press = 682.1301
	+Volume = 10992.3907
	+SHAKE stats (type/ave/delta) on step 330000
	+ 2 1.09003 5.08815e-06
	+ 4 0.945035 0
	+ 5 1.00003 9.80196e-06
	+ 6 109.47 0.000961528
	+---------------- Step 330000 ----- CPU = 1095.7075 (sec) ----------------
	+TotEng = -3337.6762 KinEng = 686.9246 Temp = 317.1316
	+PotEng = -4024.6008 E_bond = 0.7107 E_angle = 4.4856
	+E_dihed = 0.8150 E_impro = 0.0000 E_vdwl = 777.4744
	+E_coul = 14703.6730 E_long = -19511.7594 Press = 65.4497
	+Volume = 10951.1988
	+SHAKE stats (type/ave/delta) on step 335000
	+ 2 1.09002 4.75927e-07
	+ 4 0.945022 0
	+ 5 1.00002 6.28748e-06
	+ 6 109.47 0.000406518
	+---------------- Step 335000 ----- CPU = 1113.2925 (sec) ----------------
	+TotEng = -3349.0671 KinEng = 658.4231 Temp = 303.9734
	+PotEng = -4007.4902 E_bond = 0.2111 E_angle = 3.0474
	+E_dihed = 0.8635 E_impro = 0.0000 E_vdwl = 762.6000
	+E_coul = 14736.4077 E_long = -19510.6199 Press = -170.9823
	+Volume = 11015.7734
	+SHAKE stats (type/ave/delta) on step 340000
	+ 2 1.09006 1.54529e-06
	+ 4 0.945053 0
	+ 5 1.00006 6.35565e-06
	+ 6 109.47 0.000585033
	+---------------- Step 340000 ----- CPU = 1130.4057 (sec) ----------------
	+TotEng = -3320.9854 KinEng = 664.7650 Temp = 306.9012
	+PotEng = -3985.7504 E_bond = 1.2952 E_angle = 3.0863
	+E_dihed = 0.6531 E_impro = 0.0000 E_vdwl = 751.6328
	+E_coul = 14770.7251 E_long = -19513.1428 Press = -150.7061
	+Volume = 10888.6457
	+SHAKE stats (type/ave/delta) on step 345000
	+ 2 1.08998 1.25595e-06
	+ 4 0.944978 0
	+ 5 0.999978 1.26829e-05
	+ 6 109.47 0.00101169
	+---------------- Step 345000 ----- CPU = 1147.3204 (sec) ----------------
	+TotEng = -3369.0750 KinEng = 645.8961 Temp = 298.1900
	+PotEng = -4014.9712 E_bond = 0.1772 E_angle = 4.0017
	+E_dihed = 0.0749 E_impro = 0.0000 E_vdwl = 807.9206
	+E_coul = 14683.1185 E_long = -19510.2641 Press = 898.8896
	+Volume = 10796.4514
	+SHAKE stats (type/ave/delta) on step 350000
	+ 2 1.09002 1.25205e-06
	+ 4 0.945017 0
	+ 5 1.00002 7.44259e-06
	+ 6 109.47 0.00082914
	+---------------- Step 350000 ----- CPU = 1164.0879 (sec) ----------------
	+TotEng = -3361.0942 KinEng = 647.0996 Temp = 298.7457
	+PotEng = -4008.1938 E_bond = 0.1787 E_angle = 2.3733
	+E_dihed = 0.2034 E_impro = 0.0000 E_vdwl = 742.3224
	+E_coul = 14760.2329 E_long = -19513.5045 Press = -567.6537
	+Volume = 11028.2807
	+SHAKE stats (type/ave/delta) on step 355000
	+ 2 1.09 1.80629e-07
	+ 4 0.945 0
	+ 5 1 4.26634e-06
	+ 6 109.47 0.000376597
	+---------------- Step 355000 ----- CPU = 1181.1096 (sec) ----------------
	+TotEng = -3326.4099 KinEng = 627.3566 Temp = 289.6309
	+PotEng = -3953.7666 E_bond = 0.4424 E_angle = 2.5909
	+E_dihed = 0.2023 E_impro = 0.0000 E_vdwl = 717.9700
	+E_coul = 14837.8167 E_long = -19512.7888 Press = -426.5091
	+Volume = 10852.4519
	+SHAKE stats (type/ave/delta) on step 360000
	+ 2 1.08985 2.82138e-07
	+ 4 0.944872 0
	+ 5 0.999865 4.91514e-06
	+ 6 109.47 0.000366172
	+---------------- Step 360000 ----- CPU = 1197.6848 (sec) ----------------
	+TotEng = -3285.9281 KinEng = 676.0248 Temp = 312.0995
	+PotEng = -3961.9529 E_bond = 0.0323 E_angle = 4.3240
	+E_dihed = 0.3361 E_impro = 0.0000 E_vdwl = 734.3053
	+E_coul = 14809.5291 E_long = -19510.4797 Press = -584.8555
	+Volume = 11246.5807
	+SHAKE stats (type/ave/delta) on step 365000
	+ 2 1.08993 5.53595e-07
	+ 4 0.94494 0
	+ 5 0.999936 4.43332e-06
	+ 6 109.47 0.000426196
	+---------------- Step 365000 ----- CPU = 1214.7114 (sec) ----------------
	+TotEng = -3322.3216 KinEng = 634.5359 Temp = 292.9454
	+PotEng = -3956.8575 E_bond = 0.6183 E_angle = 1.8394
	+E_dihed = 0.0590 E_impro = 0.0000 E_vdwl = 766.0514
	+E_coul = 14784.9985 E_long = -19510.4240 Press = 213.2169
	+Volume = 11129.3278
	+SHAKE stats (type/ave/delta) on step 370000
	+ 2 1.09001 1.86559e-08
	+ 4 0.945009 0
	+ 5 1.00001 3.63256e-06
	+ 6 109.47 0.000379764
	+---------------- Step 370000 ----- CPU = 1231.8970 (sec) ----------------
	+TotEng = -3417.2311 KinEng = 623.6989 Temp = 287.9423
	+PotEng = -4040.9300 E_bond = 0.9286 E_angle = 3.5169
	+E_dihed = 1.0799 E_impro = 0.0000 E_vdwl = 748.8815
	+E_coul = 14716.3405 E_long = -19511.6775 Press = -1140.3436
	+Volume = 11163.7208
	+SHAKE stats (type/ave/delta) on step 375000
	+ 2 1.09012 5.37509e-06
	+ 4 0.945099 0
	+ 5 1.00011 1.5414e-05
	+ 6 109.47 0.00142692
	+---------------- Step 375000 ----- CPU = 1249.0244 (sec) ----------------
	+TotEng = -3411.8905 KinEng = 631.8413 Temp = 291.7014
	+PotEng = -4043.7318 E_bond = 1.4021 E_angle = 2.6515
	+E_dihed = 0.6806 E_impro = 0.0000 E_vdwl = 765.9086
	+E_coul = 14693.6104 E_long = -19507.9849 Press = -238.9573
	+Volume = 10935.1682
	+SHAKE stats (type/ave/delta) on step 380000
	+ 2 1.09001 1.98723e-06
	+ 4 0.945012 0
	+ 5 1.00001 5.77043e-06
	+ 6 109.47 0.000567456
	+---------------- Step 380000 ----- CPU = 1265.0488 (sec) ----------------
	+TotEng = -3364.0226 KinEng = 631.3965 Temp = 291.4960
	+PotEng = -3995.4190 E_bond = 0.1004 E_angle = 4.7678
	+E_dihed = 0.1979 E_impro = 0.0000 E_vdwl = 757.8548
	+E_coul = 14754.2878 E_long = -19512.6276 Press = -452.6607
	+Volume = 11014.6187
	+SHAKE stats (type/ave/delta) on step 385000
	+ 2 1.09006 5.6377e-07
	+ 4 0.945053 0
	+ 5 1.00006 4.21102e-06
	+ 6 109.47 0.000455656
	+---------------- Step 385000 ----- CPU = 1281.0245 (sec) ----------------
	+TotEng = -3426.5187 KinEng = 628.0758 Temp = 289.9629
	+PotEng = -4054.5944 E_bond = 0.2897 E_angle = 5.7805
	+E_dihed = 0.9449 E_impro = 0.0000 E_vdwl = 805.7324
	+E_coul = 14645.0303 E_long = -19512.3723 Press = 479.5937
	+Volume = 10816.3090
	+SHAKE stats (type/ave/delta) on step 390000
	+ 2 1.09018 1.62122e-06
	+ 4 0.945156 0
	+ 5 1.00017 8.02257e-06
	+ 6 109.47 0.00063293
	+---------------- Step 390000 ----- CPU = 1296.9506 (sec) ----------------
	+TotEng = -3384.2044 KinEng = 650.0462 Temp = 300.1060
	+PotEng = -4034.2506 E_bond = 0.7418 E_angle = 2.2910
	+E_dihed = 0.3735 E_impro = 0.0000 E_vdwl = 809.7158
	+E_coul = 14663.7319 E_long = -19511.1046 Press = 952.9703
	+Volume = 10733.9477
	+SHAKE stats (type/ave/delta) on step 395000
	+ 2 1.08998 1.24892e-06
	+ 4 0.944987 0
	+ 5 0.999987 8.4808e-06
	+ 6 109.47 0.000924938
	+---------------- Step 395000 ----- CPU = 1312.9010 (sec) ----------------
	+TotEng = -3346.6339 KinEng = 651.5578 Temp = 300.8038
	+PotEng = -3998.1916 E_bond = 0.0875 E_angle = 6.1687
	+E_dihed = 0.2102 E_impro = 0.0000 E_vdwl = 747.7042
	+E_coul = 14762.3674 E_long = -19514.7297 Press = -100.2313
	+Volume = 10783.0021
	+SHAKE stats (type/ave/delta) on step 400000
	+ 2 1.08999 1.78232e-06
	+ 4 0.944986 0
	+ 5 0.99999 9.31467e-06
	+ 6 109.47 0.000717249
	+---------------- Step 400000 ----- CPU = 1329.5125 (sec) ----------------
	+TotEng = -3355.9189 KinEng = 622.1995 Temp = 287.2501
	+PotEng = -3978.1184 E_bond = 0.2493 E_angle = 5.5637
	+E_dihed = 0.1857 E_impro = 0.0000 E_vdwl = 808.1452
	+E_coul = 14718.1421 E_long = -19510.4042 Press = 814.3963
	+Volume = 11007.4781
	+SHAKE stats (type/ave/delta) on step 405000
	+ 2 1.08995 7.86173e-07
	+ 4 0.944956 0
	+ 5 0.999953 6.1362e-06
	+ 6 109.47 0.000798528
	+---------------- Step 405000 ----- CPU = 1346.9029 (sec) ----------------
	+TotEng = -3303.9439 KinEng = 633.6242 Temp = 292.5245
	+PotEng = -3937.5682 E_bond = 0.1657 E_angle = 6.2385
	+E_dihed = 0.6648 E_impro = 0.0000 E_vdwl = 742.2244
	+E_coul = 14821.1811 E_long = -19508.0427 Press = -36.9630
	+Volume = 10921.8533
	+SHAKE stats (type/ave/delta) on step 410000
	+ 2 1.09 2.94514e-06
	+ 4 0.945003 0
	+ 5 1 1.1498e-05
	+ 6 109.47 0.000884869
	+---------------- Step 410000 ----- CPU = 1364.6592 (sec) ----------------
	+TotEng = -3305.8197 KinEng = 676.9038 Temp = 312.5053
	+PotEng = -3982.7235 E_bond = 1.2522 E_angle = 1.8813
	+E_dihed = 0.9128 E_impro = 0.0000 E_vdwl = 754.1091
	+E_coul = 14773.8707 E_long = -19514.7496 Press = -432.6304
	+Volume = 11100.0668
	+SHAKE stats (type/ave/delta) on step 415000
	+ 2 1.08999 2.70297e-07
	+ 4 0.944988 0
	+ 5 0.999989 5.57754e-06
	+ 6 109.47 0.000420682
	+---------------- Step 415000 ----- CPU = 1381.5084 (sec) ----------------
	+TotEng = -3346.5421 KinEng = 646.6656 Temp = 298.5453
	+PotEng = -3993.2077 E_bond = 1.2806 E_angle = 4.1547
	+E_dihed = 0.5660 E_impro = 0.0000 E_vdwl = 743.4027
	+E_coul = 14769.2074 E_long = -19511.8191 Press = -318.9025
	+Volume = 10974.4323
	+SHAKE stats (type/ave/delta) on step 420000
	+ 2 1.08988 3.02825e-06
	+ 4 0.944897 0
	+ 5 0.999892 1.09295e-05
	+ 6 109.47 0.000688064
	+---------------- Step 420000 ----- CPU = 1398.2366 (sec) ----------------
	+TotEng = -3380.8079 KinEng = 644.6699 Temp = 297.6239
	+PotEng = -4025.4778 E_bond = 1.0626 E_angle = 1.6351
	+E_dihed = 2.0892 E_impro = 0.0000 E_vdwl = 747.3464
	+E_coul = 14733.6928 E_long = -19511.3038 Press = -689.0774
	+Volume = 10848.4871
	+SHAKE stats (type/ave/delta) on step 425000
	+ 2 1.08992 9.23941e-07
	+ 4 0.944933 0
	+ 5 0.99993 3.60045e-06
	+ 6 109.47 0.000401773
	+---------------- Step 425000 ----- CPU = 1415.0939 (sec) ----------------
	+TotEng = -3356.9339 KinEng = 646.3137 Temp = 298.3828
	+PotEng = -4003.2476 E_bond = 0.6580 E_angle = 4.0783
	+E_dihed = 0.6506 E_impro = 0.0000 E_vdwl = 795.9981
	+E_coul = 14707.9943 E_long = -19512.6269 Press = 575.6167
	+Volume = 10954.0083
	+SHAKE stats (type/ave/delta) on step 430000
	+ 2 1.08992 9.86634e-07
	+ 4 0.944929 0
	+ 5 0.999926 6.69255e-06
	+ 6 109.47 0.000753852
	+---------------- Step 430000 ----- CPU = 1432.1677 (sec) ----------------
	+TotEng = -3349.2030 KinEng = 642.4892 Temp = 296.6172
	+PotEng = -3991.6922 E_bond = 1.0538 E_angle = 4.3189
	+E_dihed = 0.5209 E_impro = 0.0000 E_vdwl = 787.5534
	+E_coul = 14727.3691 E_long = -19512.5083 Press = 295.1233
	+Volume = 11087.1366
	+SHAKE stats (type/ave/delta) on step 435000
	+ 2 1.09005 9.22498e-07
	+ 4 0.945048 0
	+ 5 1.00005 3.98188e-06
	+ 6 109.47 0.000378671
	+---------------- Step 435000 ----- CPU = 1449.1121 (sec) ----------------
	+TotEng = -3387.5863 KinEng = 637.9814 Temp = 294.5360
	+PotEng = -4025.5677 E_bond = 0.2168 E_angle = 8.1476
	+E_dihed = 0.2343 E_impro = 0.0000 E_vdwl = 796.8648
	+E_coul = 14679.7372 E_long = -19510.7684 Press = 144.7863
	+Volume = 11016.3614
	+SHAKE stats (type/ave/delta) on step 440000
	+ 2 1.09007 1.92035e-06
	+ 4 0.94506 0
	+ 5 1.00006 5.73912e-06
	+ 6 109.47 0.000541836
	+---------------- Step 440000 ----- CPU = 1466.1482 (sec) ----------------
	+TotEng = -3325.8165 KinEng = 618.7033 Temp = 285.6360
	+PotEng = -3944.5198 E_bond = 0.5013 E_angle = 6.4253
	+E_dihed = 0.2615 E_impro = 0.0000 E_vdwl = 688.3450
	+E_coul = 14869.7079 E_long = -19509.7608 Press = -1197.6688
	+Volume = 10974.6134
	+SHAKE stats (type/ave/delta) on step 445000
	+ 2 1.08999 6.86282e-07
	+ 4 0.944991 0
	+ 5 0.999991 4.84326e-06
	+ 6 109.47 0.000397279
	+---------------- Step 445000 ----- CPU = 1483.2151 (sec) ----------------
	+TotEng = -3367.5206 KinEng = 646.8274 Temp = 298.6200
	+PotEng = -4014.3480 E_bond = 0.0104 E_angle = 3.9921
	+E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 778.9642
	+E_coul = 14716.2300 E_long = -19513.8321 Press = -113.8053
	+Volume = 11032.1531
	+SHAKE stats (type/ave/delta) on step 450000
	+ 2 1.09007 5.84743e-07
	+ 4 0.945057 0
	+ 5 1.00006 5.12926e-06
	+ 6 109.47 0.00041451
	+---------------- Step 450000 ----- CPU = 1499.8680 (sec) ----------------
	+TotEng = -3308.7047 KinEng = 638.5332 Temp = 294.7908
	+PotEng = -3947.2379 E_bond = 0.8912 E_angle = 5.3794
	+E_dihed = 0.3813 E_impro = 0.0000 E_vdwl = 683.7733
	+E_coul = 14870.0349 E_long = -19507.6980 Press = -1481.5343
	+Volume = 11302.2190
	+SHAKE stats (type/ave/delta) on step 455000
	+ 2 1.09008 4.99408e-07
	+ 4 0.945072 0
	+ 5 1.00008 4.52796e-06
	+ 6 109.47 0.000388855
	+---------------- Step 455000 ----- CPU = 1516.4611 (sec) ----------------
	+TotEng = -3414.7051 KinEng = 609.0947 Temp = 281.2000
	+PotEng = -4023.7998 E_bond = 0.9681 E_angle = 3.2717
	+E_dihed = 0.3912 E_impro = 0.0000 E_vdwl = 809.3503
	+E_coul = 14673.4449 E_long = -19511.2261 Press = 746.3732
	+Volume = 10730.8503
	+SHAKE stats (type/ave/delta) on step 460000
	+ 2 1.08992 2.80942e-06
	+ 4 0.944927 0
	+ 5 0.999923 5.28377e-06
	+ 6 109.47 0.000544064
	+---------------- Step 460000 ----- CPU = 1533.3254 (sec) ----------------
	+TotEng = -3345.4609 KinEng = 656.3927 Temp = 303.0360
	+PotEng = -4001.8536 E_bond = 0.8212 E_angle = 3.8019
	+E_dihed = 0.8941 E_impro = 0.0000 E_vdwl = 790.8988
	+E_coul = 14713.9520 E_long = -19512.2216 Press = 861.7174
	+Volume = 10847.1326
	+SHAKE stats (type/ave/delta) on step 465000
	+ 2 1.08999 1.05813e-06
	+ 4 0.944993 0
	+ 5 0.999993 6.25213e-06
	+ 6 109.47 0.000608488
	+---------------- Step 465000 ----- CPU = 1550.0561 (sec) ----------------
	+TotEng = -3328.2686 KinEng = 640.1496 Temp = 295.5371
	+PotEng = -3968.4182 E_bond = 0.4782 E_angle = 3.3460
	+E_dihed = 0.2589 E_impro = 0.0000 E_vdwl = 707.7878
	+E_coul = 14831.7890 E_long = -19512.0782 Press = -1018.2552
	+Volume = 11050.3223
	+SHAKE stats (type/ave/delta) on step 470000
	+ 2 1.09003 1.48534e-07
	+ 4 0.945028 0
	+ 5 1.00003 4.23722e-06
	+ 6 109.47 0.00036118
	+---------------- Step 470000 ----- CPU = 1566.8551 (sec) ----------------
	+TotEng = -3296.1367 KinEng = 673.6011 Temp = 310.9806
	+PotEng = -3969.7378 E_bond = 1.0053 E_angle = 2.8537
	+E_dihed = 0.4296 E_impro = 0.0000 E_vdwl = 756.9904
	+E_coul = 14781.7229 E_long = -19512.7396 Press = -161.8494
	+Volume = 11108.6487
	+SHAKE stats (type/ave/delta) on step 475000
	+ 2 1.09012 1.55229e-06
	+ 4 0.945106 0
	+ 5 1.00011 6.98612e-06
	+ 6 109.47 0.000497148
	+---------------- Step 475000 ----- CPU = 1583.2218 (sec) ----------------
	+TotEng = -3336.9927 KinEng = 627.8224 Temp = 289.8460
	+PotEng = -3964.8152 E_bond = 1.6183 E_angle = 2.3121
	+E_dihed = 0.6167 E_impro = 0.0000 E_vdwl = 747.2181
	+E_coul = 14798.1395 E_long = -19514.7198 Press = -136.2480
	+Volume = 10983.3310
	+SHAKE stats (type/ave/delta) on step 480000
	+ 2 1.08991 5.88478e-06
	+ 4 0.944918 0
	+ 5 0.999914 8.38446e-06
	+ 6 109.47 0.00121694
	+---------------- Step 480000 ----- CPU = 1599.5517 (sec) ----------------
	+TotEng = -3351.2976 KinEng = 661.6899 Temp = 305.4815
	+PotEng = -4012.9875 E_bond = 0.3624 E_angle = 1.8930
	+E_dihed = 0.4770 E_impro = 0.0000 E_vdwl = 833.5632
	+E_coul = 14664.3355 E_long = -19513.6185 Press = 1616.1777
	+Volume = 10704.6601
	+SHAKE stats (type/ave/delta) on step 485000
	+ 2 1.08987 7.05395e-06
	+ 4 0.944885 0
	+ 5 0.999879 6.28554e-06
	+ 6 109.47 0.000553934
	+---------------- Step 485000 ----- CPU = 1615.9816 (sec) ----------------
	+TotEng = -3349.9888 KinEng = 646.9462 Temp = 298.6748
	+PotEng = -3996.9349 E_bond = 0.1110 E_angle = 2.9480
	+E_dihed = 0.5660 E_impro = 0.0000 E_vdwl = 763.7989
	+E_coul = 14750.2604 E_long = -19514.6192 Press = 157.0911
	+Volume = 10899.4396
	+SHAKE stats (type/ave/delta) on step 490000
	+ 2 1.09002 2.62939e-06
	+ 4 0.945019 0
	+ 5 1.00002 1.36769e-05
	+ 6 109.47 0.00110471
	+---------------- Step 490000 ----- CPU = 1632.4308 (sec) ----------------
	+TotEng = -3399.9260 KinEng = 634.8831 Temp = 293.1057
	+PotEng = -4034.8091 E_bond = 1.9484 E_angle = 5.0128
	+E_dihed = 1.3551 E_impro = 0.0000 E_vdwl = 834.4540
	+E_coul = 14634.7553 E_long = -19512.3348 Press = 1109.4295
	+Volume = 10922.1603
	+SHAKE stats (type/ave/delta) on step 495000
	+ 2 1.09014 2.30345e-06
	+ 4 0.945119 0
	+ 5 1.00013 5.64334e-06
	+ 6 109.47 0.000577606
	+---------------- Step 495000 ----- CPU = 1648.9187 (sec) ----------------
	+TotEng = -3350.0335 KinEng = 623.8490 Temp = 288.0116
	+PotEng = -3973.8825 E_bond = 0.2721 E_angle = 6.5728
	+E_dihed = 0.8448 E_impro = 0.0000 E_vdwl = 750.0767
	+E_coul = 14777.9160 E_long = -19509.5649 Press = -228.6498
	+Volume = 11020.7252
	+SHAKE stats (type/ave/delta) on step 500000
	+ 2 1.09014 1.72575e-06
	+ 4 0.945126 0
	+ 5 1.00013 6.12432e-06
	+ 6 109.47 0.000534046
	+---------------- Step 500000 ----- CPU = 1665.5599 (sec) ----------------
	+TotEng = -3379.8614 KinEng = 642.4468 Temp = 296.5976
	+PotEng = -4022.3082 E_bond = 0.2926 E_angle = 3.0088
	+E_dihed = 0.8012 E_impro = 0.0000 E_vdwl = 792.5366
	+E_coul = 14693.8792 E_long = -19512.8267 Press = 76.2930
	+Volume = 10971.7476
	+SHAKE stats (type/ave/delta) on step 505000
	+ 2 1.08995 1.44989e-06
	+ 4 0.94496 0
	+ 5 0.999958 5.10979e-06
	+ 6 109.47 0.000627294
	+---------------- Step 505000 ----- CPU = 1680.7533 (sec) ----------------
	+TotEng = -3387.3807 KinEng = 620.8979 Temp = 286.6492
	+PotEng = -4008.2786 E_bond = 0.3281 E_angle = 3.6003
	+E_dihed = 0.1356 E_impro = 0.0000 E_vdwl = 794.3050
	+E_coul = 14704.1304 E_long = -19510.7779 Press = 120.8377
	+Volume = 11016.8761
	+SHAKE stats (type/ave/delta) on step 510000
	+ 2 1.09008 7.04274e-06
	+ 4 0.945065 0
	+ 5 1.00007 7.29948e-06
	+ 6 109.47 0.000620622
	+---------------- Step 510000 ----- CPU = 1696.0428 (sec) ----------------
	+TotEng = -3465.7752 KinEng = 650.5841 Temp = 300.3543
	+PotEng = -4116.3593 E_bond = 0.7850 E_angle = 3.5966
	+E_dihed = 0.3326 E_impro = 0.0000 E_vdwl = 816.6881
	+E_coul = 14575.7190 E_long = -19513.4806 Press = -152.8554
	+Volume = 11016.4046
	+SHAKE stats (type/ave/delta) on step 515000
	+ 2 1.08984 2.14495e-06
	+ 4 0.94486 0
	+ 5 0.999854 6.97235e-06
	+ 6 109.47 0.000655629
	+---------------- Step 515000 ----- CPU = 1711.8448 (sec) ----------------
	+TotEng = -3390.1742 KinEng = 631.0507 Temp = 291.3364
	+PotEng = -4021.2248 E_bond = 0.7114 E_angle = 6.0247
	+E_dihed = 0.2509 E_impro = 0.0000 E_vdwl = 790.3832
	+E_coul = 14695.3747 E_long = -19513.9698 Press = 401.8575
	+Volume = 10775.1615
	+SHAKE stats (type/ave/delta) on step 520000
	+ 2 1.08996 7.65966e-07
	+ 4 0.944964 0
	+ 5 0.999962 3.87196e-06
	+ 6 109.47 0.000382465
	+---------------- Step 520000 ----- CPU = 1727.1745 (sec) ----------------
	+TotEng = -3295.4511 KinEng = 648.3426 Temp = 299.3195
	+PotEng = -3943.7936 E_bond = 0.5606 E_angle = 4.3234
	+E_dihed = 0.3534 E_impro = 0.0000 E_vdwl = 700.7675
	+E_coul = 14861.4205 E_long = -19511.2189 Press = -974.9133
	+Volume = 11153.4514
	+SHAKE stats (type/ave/delta) on step 525000
	+ 2 1.08996 8.8107e-06
	+ 4 0.944967 0
	+ 5 0.999968 1.10566e-05
	+ 6 109.47 0.00107087
	+---------------- Step 525000 ----- CPU = 1742.5617 (sec) ----------------
	+TotEng = -3309.0919 KinEng = 645.2583 Temp = 297.8956
	+PotEng = -3954.3502 E_bond = 0.2439 E_angle = 7.1710
	+E_dihed = 1.3014 E_impro = 0.0000 E_vdwl = 777.9490
	+E_coul = 14767.4205 E_long = -19508.4360 Press = 980.7227
	+Volume = 10860.4086
	+SHAKE stats (type/ave/delta) on step 530000
	+ 2 1.09001 9.42784e-07
	+ 4 0.945012 0
	+ 5 1.00001 3.86236e-06
	+ 6 109.47 0.000364723
	+---------------- Step 530000 ----- CPU = 1759.4526 (sec) ----------------
	+TotEng = -3352.2777 KinEng = 648.3296 Temp = 299.3135
	+PotEng = -4000.6072 E_bond = 1.3671 E_angle = 4.2170
	+E_dihed = 1.5189 E_impro = 0.0000 E_vdwl = 781.2956
	+E_coul = 14722.9995 E_long = -19512.0053 Press = 345.4581
	+Volume = 10859.6920
	+SHAKE stats (type/ave/delta) on step 535000
	+ 2 1.09002 2.82223e-07
	+ 4 0.945013 0
	+ 5 1.00001 3.97869e-06
	+ 6 109.47 0.000386516
	+---------------- Step 535000 ----- CPU = 1776.0258 (sec) ----------------
	+TotEng = -3398.1619 KinEng = 649.1152 Temp = 299.6762
	+PotEng = -4047.2772 E_bond = 0.7826 E_angle = 3.6564
	+E_dihed = 0.6755 E_impro = 0.0000 E_vdwl = 811.7550
	+E_coul = 14648.7207 E_long = -19512.8674 Press = 326.7612
	+Volume = 11184.5862
	+SHAKE stats (type/ave/delta) on step 540000
	+ 2 1.08991 1.15242e-06
	+ 4 0.944922 0
	+ 5 0.999917 5.98759e-06
	+ 6 109.47 0.000499452
	+---------------- Step 540000 ----- CPU = 1792.7181 (sec) ----------------
	+TotEng = -3360.6194 KinEng = 630.9125 Temp = 291.2726
	+PotEng = -3991.5320 E_bond = 1.8303 E_angle = 2.6492
	+E_dihed = 0.4112 E_impro = 0.0000 E_vdwl = 805.5291
	+E_coul = 14707.0897 E_long = -19509.0414 Press = 748.8061
	+Volume = 10944.3089
	+SHAKE stats (type/ave/delta) on step 545000
	+ 2 1.09006 1.86512e-06
	+ 4 0.945051 0
	+ 5 1.00006 4.85584e-06
	+ 6 109.47 0.00074338
	+---------------- Step 545000 ----- CPU = 1809.4550 (sec) ----------------
	+TotEng = -3336.2359 KinEng = 626.9543 Temp = 289.4452
	+PotEng = -3963.1902 E_bond = 0.6323 E_angle = 2.9862
	+E_dihed = 0.3125 E_impro = 0.0000 E_vdwl = 750.7621
	+E_coul = 14794.5179 E_long = -19512.4012 Press = -47.5376
	+Volume = 11013.2068
	+SHAKE stats (type/ave/delta) on step 550000
	+ 2 1.08994 2.18159e-06
	+ 4 0.944949 0
	+ 5 0.999947 6.26787e-06
	+ 6 109.47 0.000681568
	+---------------- Step 550000 ----- CPU = 1826.2853 (sec) ----------------
	+TotEng = -3322.2810 KinEng = 631.5810 Temp = 291.5812
	+PotEng = -3953.8620 E_bond = 0.0753 E_angle = 4.9893
	+E_dihed = 0.3731 E_impro = 0.0000 E_vdwl = 786.7230
	+E_coul = 14763.7673 E_long = -19509.7899 Press = 11.2220
	+Volume = 11294.6714
	+SHAKE stats (type/ave/delta) on step 555000
	+ 2 1.09002 1.38027e-07
	+ 4 0.945015 1.66533e-15
	+ 5 1.00002 3.85442e-06
	+ 6 109.47 0.000347532
	+---------------- Step 555000 ----- CPU = 1842.8743 (sec) ----------------
	+TotEng = -3298.2016 KinEng = 679.4392 Temp = 313.6758
	+PotEng = -3977.6408 E_bond = 0.7280 E_angle = 2.8456
	+E_dihed = 0.6956 E_impro = 0.0000 E_vdwl = 723.8394
	+E_coul = 14804.0404 E_long = -19509.7898 Press = -154.0221
	+Volume = 10632.4726
	+SHAKE stats (type/ave/delta) on step 560000
	+ 2 1.09006 8.63682e-08
	+ 4 0.945054 0
	+ 5 1.00006 3.72221e-06
	+ 6 109.47 0.000382442
	+---------------- Step 560000 ----- CPU = 1859.6713 (sec) ----------------
	+TotEng = -3388.8058 KinEng = 596.8976 Temp = 275.5690
	+PotEng = -3985.7035 E_bond = 0.2378 E_angle = 3.3068
	+E_dihed = 0.6182 E_impro = 0.0000 E_vdwl = 703.6019
	+E_coul = 14816.6649 E_long = -19510.1331 Press = -1120.3412
	+Volume = 10905.1748
	+SHAKE stats (type/ave/delta) on step 565000
	+ 2 1.09007 9.01196e-07
	+ 4 0.945057 0
	+ 5 1.00006 5.6266e-06
	+ 6 109.47 0.000442345
	+---------------- Step 565000 ----- CPU = 1876.5708 (sec) ----------------
	+TotEng = -3293.1093 KinEng = 655.1954 Temp = 302.4832
	+PotEng = -3948.3048 E_bond = 0.3335 E_angle = 5.0447
	+E_dihed = 0.5775 E_impro = 0.0000 E_vdwl = 712.5188
	+E_coul = 14845.5543 E_long = -19512.3335 Press = -1184.1331
	+Volume = 11301.1493
	+SHAKE stats (type/ave/delta) on step 570000
	+ 2 1.09 1.60328e-06
	+ 4 0.944999 0
	+ 5 0.999999 8.6465e-06
	+ 6 109.47 0.000854162
	+---------------- Step 570000 ----- CPU = 1893.3041 (sec) ----------------
	+TotEng = -3289.4864 KinEng = 682.0314 Temp = 314.8726
	+PotEng = -3971.5177 E_bond = 0.5907 E_angle = 2.9297
	+E_dihed = 0.4350 E_impro = 0.0000 E_vdwl = 755.1681
	+E_coul = 14781.2548 E_long = -19511.8962 Press = 51.3913
	+Volume = 11040.4377
	+SHAKE stats (type/ave/delta) on step 575000
	+ 2 1.09009 1.67772e-06
	+ 4 0.945082 0
	+ 5 1.00009 4.23413e-06
	+ 6 109.47 0.000507334
	+---------------- Step 575000 ----- CPU = 1910.2941 (sec) ----------------
	+TotEng = -3390.8658 KinEng = 642.8947 Temp = 296.8044
	+PotEng = -4033.7605 E_bond = 1.2138 E_angle = 5.8848
	+E_dihed = 1.2302 E_impro = 0.0000 E_vdwl = 799.0931
	+E_coul = 14669.1485 E_long = -19510.3309 Press = 757.0579
	+Volume = 10739.2278
	+SHAKE stats (type/ave/delta) on step 580000
	+ 2 1.09 1.15274e-06
	+ 4 0.945002 0
	+ 5 1 4.91842e-06
	+ 6 109.47 0.000440754
	+---------------- Step 580000 ----- CPU = 1927.4132 (sec) ----------------
	+TotEng = -3405.1464 KinEng = 636.1459 Temp = 293.6887
	+PotEng = -4041.2923 E_bond = 0.5369 E_angle = 4.9860
	+E_dihed = 0.6461 E_impro = 0.0000 E_vdwl = 730.4405
	+E_coul = 14731.0256 E_long = -19508.9275 Press = -1425.2107
	+Volume = 11149.4207
	+SHAKE stats (type/ave/delta) on step 585000
	+ 2 1.09002 5.89092e-07
	+ 4 0.945018 0
	+ 5 1.00002 4.02459e-06
	+ 6 109.47 0.000404058
	+---------------- Step 585000 ----- CPU = 1944.1119 (sec) ----------------
	+TotEng = -3389.3734 KinEng = 606.3754 Temp = 279.9446
	+PotEng = -3995.7488 E_bond = 0.2748 E_angle = 3.0965
	+E_dihed = 1.5121 E_impro = 0.0000 E_vdwl = 786.6295
	+E_coul = 14724.9535 E_long = -19512.2153 Press = 206.7507
	+Volume = 11127.8278
	+SHAKE stats (type/ave/delta) on step 590000
	+ 2 1.09012 1.16495e-06
	+ 4 0.945106 0
	+ 5 1.00011 7.42468e-06
	+ 6 109.47 0.00059536
	+---------------- Step 590000 ----- CPU = 1960.5548 (sec) ----------------
	+TotEng = -3308.5757 KinEng = 648.1827 Temp = 299.2457
	+PotEng = -3956.7585 E_bond = 1.1371 E_angle = 5.2972
	+E_dihed = 0.5491 E_impro = 0.0000 E_vdwl = 757.8299
	+E_coul = 14790.4269 E_long = -19511.9987 Press = 72.5632
	+Volume = 10906.5269
	+SHAKE stats (type/ave/delta) on step 595000
	+ 2 1.08999 1.34276e-06
	+ 4 0.944994 0
	+ 5 0.999992 6.84692e-06
	+ 6 109.47 0.00070671
	+---------------- Step 595000 ----- CPU = 1976.7317 (sec) ----------------
	+TotEng = -3318.2997 KinEng = 642.6943 Temp = 296.7119
	+PotEng = -3960.9940 E_bond = 0.7637 E_angle = 4.6222
	+E_dihed = 0.7457 E_impro = 0.0000 E_vdwl = 756.2850
	+E_coul = 14790.3605 E_long = -19513.7711 Press = -229.2713
	+Volume = 11022.9089
	+SHAKE stats (type/ave/delta) on step 600000
	+ 2 1.09001 5.4051e-07
	+ 4 0.945013 0
	+ 5 1.00001 4.84105e-06
	+ 6 109.47 0.000457057
	+---------------- Step 600000 ----- CPU = 1993.5461 (sec) ----------------
	+TotEng = -3381.8875 KinEng = 640.2967 Temp = 295.6050
	+PotEng = -4022.1842 E_bond = 0.4901 E_angle = 4.8234
	+E_dihed = 2.4721 E_impro = 0.0000 E_vdwl = 747.0620
	+E_coul = 14733.1857 E_long = -19510.2175 Press = -804.8711
	+Volume = 10994.4991
	+SHAKE stats (type/ave/delta) on step 605000
	+ 2 1.08986 3.38982e-06
	+ 4 0.944874 0
	+ 5 0.999869 1.33411e-05
	+ 6 109.47 0.00131959
	+---------------- Step 605000 ----- CPU = 2010.3074 (sec) ----------------
	+TotEng = -3372.7448 KinEng = 645.1659 Temp = 297.8529
	+PotEng = -4017.9107 E_bond = 0.1815 E_angle = 4.7835
	+E_dihed = 0.1086 E_impro = 0.0000 E_vdwl = 720.0435
	+E_coul = 14769.3520 E_long = -19512.3797 Press = -1125.4227
	+Volume = 10975.7907
	+SHAKE stats (type/ave/delta) on step 610000
	+ 2 1.08991 4.3544e-07
	+ 4 0.944922 0
	+ 5 0.999919 3.80426e-06
	+ 6 109.47 0.000365861
	+---------------- Step 610000 ----- CPU = 2026.5838 (sec) ----------------
	+TotEng = -3390.2963 KinEng = 657.4091 Temp = 303.5052
	+PotEng = -4047.7055 E_bond = 1.0040 E_angle = 4.9449
	+E_dihed = 0.3407 E_impro = 0.0000 E_vdwl = 770.6283
	+E_coul = 14687.4417 E_long = -19512.0650 Press = -802.9389
	+Volume = 11062.5388
	+SHAKE stats (type/ave/delta) on step 615000
	+ 2 1.09006 1.00385e-06
	+ 4 0.945055 0
	+ 5 1.00006 5.11953e-06
	+ 6 109.47 0.000533167
	+---------------- Step 615000 ----- CPU = 2043.2249 (sec) ----------------
	+TotEng = -3331.3736 KinEng = 661.1101 Temp = 305.2139
	+PotEng = -3992.4837 E_bond = 0.1516 E_angle = 7.6810
	+E_dihed = 0.7704 E_impro = 0.0000 E_vdwl = 723.8838
	+E_coul = 14789.1305 E_long = -19514.1010 Press = -1013.0399
	+Volume = 10998.0283
	+SHAKE stats (type/ave/delta) on step 620000
	+ 2 1.09004 8.02663e-07
	+ 4 0.945033 0
	+ 5 1.00004 4.96564e-06
	+ 6 109.47 0.00046422
	+---------------- Step 620000 ----- CPU = 2059.3897 (sec) ----------------
	+TotEng = -3359.2318 KinEng = 630.9976 Temp = 291.3119
	+PotEng = -3990.2294 E_bond = 0.7151 E_angle = 3.0356
	+E_dihed = 0.2656 E_impro = 0.0000 E_vdwl = 769.1653
	+E_coul = 14748.8092 E_long = -19512.2202 Press = 215.9206
	+Volume = 10866.0196
	+SHAKE stats (type/ave/delta) on step 625000
	+ 2 1.09002 4.94435e-07
	+ 4 0.945021 0
	+ 5 1.00002 4.63035e-06
	+ 6 109.47 0.000465526
	+---------------- Step 625000 ----- CPU = 2075.3916 (sec) ----------------
	+TotEng = -3317.4193 KinEng = 670.7380 Temp = 309.6588
	+PotEng = -3988.1573 E_bond = 0.8711 E_angle = 4.0669
	+E_dihed = 0.7475 E_impro = 0.0000 E_vdwl = 752.9287
	+E_coul = 14763.7218 E_long = -19510.4934 Press = 173.8376
	+Volume = 10898.3183
	+SHAKE stats (type/ave/delta) on step 630000
	+ 2 1.08998 5.88532e-07
	+ 4 0.944979 0
	+ 5 0.999979 4.42574e-06
	+ 6 109.47 0.000375057
	+---------------- Step 630000 ----- CPU = 2090.6342 (sec) ----------------
	+TotEng = -3331.8623 KinEng = 632.2787 Temp = 291.9033
	+PotEng = -3964.1411 E_bond = 0.5095 E_angle = 3.2354
	+E_dihed = 0.9793 E_impro = 0.0000 E_vdwl = 722.7219
	+E_coul = 14817.6266 E_long = -19509.2137 Press = -743.3779
	+Volume = 11034.5514
	+SHAKE stats (type/ave/delta) on step 635000
	+ 2 1.09007 1.50891e-06
	+ 4 0.945062 0
	+ 5 1.00007 7.35374e-06
	+ 6 109.47 0.000639975
	+---------------- Step 635000 ----- CPU = 2105.8794 (sec) ----------------
	+TotEng = -3316.0062 KinEng = 658.6350 Temp = 304.0712
	+PotEng = -3974.6412 E_bond = 0.0639 E_angle = 4.4499
	+E_dihed = 0.0711 E_impro = 0.0000 E_vdwl = 737.3087
	+E_coul = 14793.1050 E_long = -19509.6399 Press = -287.1022
	+Volume = 10873.4225
	+SHAKE stats (type/ave/delta) on step 640000
	+ 2 1.09014 1.05858e-06
	+ 4 0.945122 0
	+ 5 1.00013 4.55709e-06
	+ 6 109.47 0.000403816
	+---------------- Step 640000 ----- CPU = 2120.9685 (sec) ----------------
	+TotEng = -3279.7177 KinEng = 657.0528 Temp = 303.3407
	+PotEng = -3936.7705 E_bond = 0.2133 E_angle = 4.3351
	+E_dihed = 1.0277 E_impro = 0.0000 E_vdwl = 719.5524
	+E_coul = 14850.4088 E_long = -19512.3079 Press = -640.5654
	+Volume = 11023.2367
	+SHAKE stats (type/ave/delta) on step 645000
	+ 2 1.08993 1.26886e-06
	+ 4 0.94494 0
	+ 5 0.99994 7.19256e-06
	+ 6 109.47 0.000609348
	+---------------- Step 645000 ----- CPU = 2136.6084 (sec) ----------------
	+TotEng = -3302.7110 KinEng = 682.8570 Temp = 315.2537
	+PotEng = -3985.5679 E_bond = 0.0372 E_angle = 3.7804
	+E_dihed = 0.1804 E_impro = 0.0000 E_vdwl = 735.7855
	+E_coul = 14783.2915 E_long = -19508.6430 Press = -395.2596
	+Volume = 10917.7972
	+SHAKE stats (type/ave/delta) on step 650000
	+ 2 1.08993 4.47463e-06
	+ 4 0.944939 0
	+ 5 0.999935 8.46541e-06
	+ 6 109.47 0.00126777
	+---------------- Step 650000 ----- CPU = 2151.8576 (sec) ----------------
	+TotEng = -3391.2406 KinEng = 655.9161 Temp = 302.8159
	+PotEng = -4047.1567 E_bond = 0.7349 E_angle = 3.5503
	+E_dihed = 1.4355 E_impro = 0.0000 E_vdwl = 820.4389
	+E_coul = 14639.0967 E_long = -19512.4130 Press = 936.1543
	+Volume = 10833.9707
	+SHAKE stats (type/ave/delta) on step 655000
	+ 2 1.08983 1.31745e-06
	+ 4 0.944851 0
	+ 5 0.999843 5.00301e-06
	+ 6 109.47 0.000401618
	+---------------- Step 655000 ----- CPU = 2168.3456 (sec) ----------------
	+TotEng = -3296.9343 KinEng = 692.4131 Temp = 319.6655
	+PotEng = -3989.3474 E_bond = 0.6215 E_angle = 7.0148
	+E_dihed = 0.9912 E_impro = 0.0000 E_vdwl = 734.5424
	+E_coul = 14779.8423 E_long = -19512.3596 Press = -503.4820
	+Volume = 10834.4589
	+SHAKE stats (type/ave/delta) on step 660000
	+ 2 1.09 1.57144e-06
	+ 4 0.945002 0
	+ 5 1 1.01156e-05
	+ 6 109.47 0.000608034
	+---------------- Step 660000 ----- CPU = 2185.0189 (sec) ----------------
	+TotEng = -3368.0153 KinEng = 654.8490 Temp = 302.3233
	+PotEng = -4022.8643 E_bond = 0.0440 E_angle = 5.3146
	+E_dihed = 0.2416 E_impro = 0.0000 E_vdwl = 833.8730
	+E_coul = 14648.3455 E_long = -19510.6829 Press = 607.4825
	+Volume = 11229.7422
	+SHAKE stats (type/ave/delta) on step 665000
	+ 2 1.08993 7.57358e-07
	+ 4 0.944943 0
	+ 5 0.999941 3.76452e-06
	+ 6 109.47 0.000372715
	+---------------- Step 665000 ----- CPU = 2202.0030 (sec) ----------------
	+TotEng = -3373.5224 KinEng = 642.4949 Temp = 296.6198
	+PotEng = -4016.0173 E_bond = 0.1890 E_angle = 4.0993
	+E_dihed = 0.9266 E_impro = 0.0000 E_vdwl = 772.2226
	+E_coul = 14718.1981 E_long = -19511.6529 Press = -337.9830
	+Volume = 11097.7491
	+SHAKE stats (type/ave/delta) on step 670000
	+ 2 1.0899 2.64071e-06
	+ 4 0.944914 0
	+ 5 0.999909 6.2131e-06
	+ 6 109.47 0.000627937
	+---------------- Step 670000 ----- CPU = 2219.0427 (sec) ----------------
	+TotEng = -3319.0970 KinEng = 635.7548 Temp = 293.5081
	+PotEng = -3954.8518 E_bond = 0.1762 E_angle = 5.1062
	+E_dihed = 0.1371 E_impro = 0.0000 E_vdwl = 739.7343
	+E_coul = 14813.8992 E_long = -19513.9048 Press = -430.7662
	+Volume = 11007.3521
	+SHAKE stats (type/ave/delta) on step 675000
	+ 2 1.09003 2.31699e-07
	+ 4 0.945023 0
	+ 5 1.00003 3.9079e-06
	+ 6 109.47 0.000361694
	+---------------- Step 675000 ----- CPU = 2236.9299 (sec) ----------------
	+TotEng = -3368.0673 KinEng = 649.9940 Temp = 300.0819
	+PotEng = -4018.0613 E_bond = 1.3253 E_angle = 3.2472
	+E_dihed = 0.2604 E_impro = 0.0000 E_vdwl = 769.8140
	+E_coul = 14717.8217 E_long = -19510.5297 Press = -250.2360
	+Volume = 10867.3897
	+SHAKE stats (type/ave/delta) on step 680000
	+ 2 1.09 6.52624e-07
	+ 4 0.945001 0
	+ 5 1 3.73153e-06
	+ 6 109.47 0.000338212
	+---------------- Step 680000 ----- CPU = 2253.8031 (sec) ----------------
	+TotEng = -3337.1203 KinEng = 645.6969 Temp = 298.0981
	+PotEng = -3982.8172 E_bond = 0.0021 E_angle = 4.7730
	+E_dihed = 0.3170 E_impro = 0.0000 E_vdwl = 793.0648
	+E_coul = 14728.1759 E_long = -19509.1500 Press = 714.8781
	+Volume = 10889.8077
	+SHAKE stats (type/ave/delta) on step 685000
	+ 2 1.08992 3.9449e-08
	+ 4 0.944928 0
	+ 5 0.999925 3.51801e-06
	+ 6 109.47 0.000347556
	+---------------- Step 685000 ----- CPU = 2271.2355 (sec) ----------------
	+TotEng = -3340.5763 KinEng = 646.7275 Temp = 298.5738
	+PotEng = -3987.3037 E_bond = 0.3741 E_angle = 1.9598
	+E_dihed = 0.0250 E_impro = 0.0000 E_vdwl = 763.9155
	+E_coul = 14759.2495 E_long = -19512.8277 Press = 85.1101
	+Volume = 10862.0226
	+SHAKE stats (type/ave/delta) on step 690000
	+ 2 1.08997 1.41546e-06
	+ 4 0.944976 0
	+ 5 0.999977 1.07463e-05
	+ 6 109.47 0.000909326
	+---------------- Step 690000 ----- CPU = 2288.6185 (sec) ----------------
	+TotEng = -3328.2494 KinEng = 664.4115 Temp = 306.7380
	+PotEng = -3992.6609 E_bond = 1.7411 E_angle = 2.6232
	+E_dihed = 1.6178 E_impro = 0.0000 E_vdwl = 721.2357
	+E_coul = 14793.4986 E_long = -19513.3773 Press = -821.6515
	+Volume = 10974.5990
	+SHAKE stats (type/ave/delta) on step 695000
	+ 2 1.09 9.41634e-07
	+ 4 0.944999 0
	+ 5 1 5.1528e-06
	+ 6 109.47 0.000515286
	+---------------- Step 695000 ----- CPU = 2306.1931 (sec) ----------------
	+TotEng = -3332.7387 KinEng = 642.3934 Temp = 296.5729
	+PotEng = -3975.1321 E_bond = 0.0881 E_angle = 3.5054
	+E_dihed = 1.5244 E_impro = 0.0000 E_vdwl = 718.9446
	+E_coul = 14813.4511 E_long = -19512.6457 Press = -709.6340
	+Volume = 11011.3306
	+SHAKE stats (type/ave/delta) on step 700000
	+ 2 1.09001 1.6043e-06
	+ 4 0.945008 0
	+ 5 1.00001 1.47202e-05
	+ 6 109.47 0.00187717
	+---------------- Step 700000 ----- CPU = 2322.8632 (sec) ----------------
	+TotEng = -3299.4698 KinEng = 646.2787 Temp = 298.3666
	+PotEng = -3945.7485 E_bond = 0.5926 E_angle = 2.1513
	+E_dihed = 0.1965 E_impro = 0.0000 E_vdwl = 729.9609
	+E_coul = 14833.7119 E_long = -19512.3617 Press = -447.2285
	+Volume = 11092.6070
	+SHAKE stats (type/ave/delta) on step 705000
	+ 2 1.09007 1.15759e-07
	+ 4 0.94506 0
	+ 5 1.00006 4.68331e-06
	+ 6 109.47 0.000395489
	+---------------- Step 705000 ----- CPU = 2340.6294 (sec) ----------------
	+TotEng = -3370.4289 KinEng = 656.0439 Temp = 302.8750
	+PotEng = -4026.4728 E_bond = 0.7659 E_angle = 3.8427
	+E_dihed = 0.7904 E_impro = 0.0000 E_vdwl = 793.8834
	+E_coul = 14686.1890 E_long = -19511.9440 Press = 137.5538
	+Volume = 10865.9034
	+SHAKE stats (type/ave/delta) on step 710000
	+ 2 1.09005 9.08465e-07
	+ 4 0.945047 0
	+ 5 1.00005 4.5704e-06
	+ 6 109.47 0.000396592
	+---------------- Step 710000 ----- CPU = 2357.8269 (sec) ----------------
	+TotEng = -3364.0465 KinEng = 593.1120 Temp = 273.8213
	+PotEng = -3957.1586 E_bond = 0.3551 E_angle = 2.5764
	+E_dihed = 0.3287 E_impro = 0.0000 E_vdwl = 790.9759
	+E_coul = 14761.9445 E_long = -19513.3392 Press = 264.0083
	+Volume = 11203.0317
	+SHAKE stats (type/ave/delta) on step 715000
	+ 2 1.08998 6.78621e-07
	+ 4 0.944978 0
	+ 5 0.999978 3.94602e-06
	+ 6 109.47 0.000414975
	+---------------- Step 715000 ----- CPU = 2374.8279 (sec) ----------------
	+TotEng = -3400.8998 KinEng = 624.4058 Temp = 288.2686
	+PotEng = -4025.3056 E_bond = 0.5658 E_angle = 3.6743
	+E_dihed = 1.0385 E_impro = 0.0000 E_vdwl = 764.8902
	+E_coul = 14717.4841 E_long = -19512.9584 Press = -428.3133
	+Volume = 10907.3571
	+SHAKE stats (type/ave/delta) on step 720000
	+ 2 1.09001 1.51298e-06
	+ 4 0.945009 0
	+ 5 1.00001 7.22233e-06
	+ 6 109.47 0.000727019
	+---------------- Step 720000 ----- CPU = 2392.0025 (sec) ----------------
	+TotEng = -3384.5747 KinEng = 646.4758 Temp = 298.4577
	+PotEng = -4031.0504 E_bond = 0.1498 E_angle = 5.0492
	+E_dihed = 1.3531 E_impro = 0.0000 E_vdwl = 810.5526
	+E_coul = 14664.3841 E_long = -19512.5393 Press = 913.4755
	+Volume = 10729.0265
	+SHAKE stats (type/ave/delta) on step 725000
	+ 2 1.09004 1.63793e-07
	+ 4 0.945033 0
	+ 5 1.00004 3.92376e-06
	+ 6 109.47 0.000382857
	+---------------- Step 725000 ----- CPU = 2409.6520 (sec) ----------------
	+TotEng = -3397.8623 KinEng = 659.0294 Temp = 304.2533
	+PotEng = -4056.8917 E_bond = 0.1036 E_angle = 2.6418
	+E_dihed = 0.3056 E_impro = 0.0000 E_vdwl = 856.2588
	+E_coul = 14596.7363 E_long = -19512.9379 Press = 1250.8007
	+Volume = 10933.7686
	+SHAKE stats (type/ave/delta) on step 730000
	+ 2 1.09 6.87713e-08
	+ 4 0.944996 0
	+ 5 0.999996 3.37523e-06
	+ 6 109.47 0.000359369
	+---------------- Step 730000 ----- CPU = 2426.6846 (sec) ----------------
	+TotEng = -3268.8540 KinEng = 674.3295 Temp = 311.3169
	+PotEng = -3943.1835 E_bond = 0.1443 E_angle = 3.2241
	+E_dihed = 1.7509 E_impro = 0.0000 E_vdwl = 690.9829
	+E_coul = 14873.0196 E_long = -19512.3053 Press = -962.8847
	+Volume = 11128.5301
	+SHAKE stats (type/ave/delta) on step 735000
	+ 2 1.09005 8.12586e-07
	+ 4 0.945048 0
	+ 5 1.00005 5.98904e-06
	+ 6 109.47 0.000677708
	+---------------- Step 735000 ----- CPU = 2443.5596 (sec) ----------------
	+TotEng = -3301.4787 KinEng = 659.7152 Temp = 304.5699
	+PotEng = -3961.1939 E_bond = 0.8136 E_angle = 2.9836
	+E_dihed = 0.6262 E_impro = 0.0000 E_vdwl = 774.3274
	+E_coul = 14768.8976 E_long = -19508.8423 Press = 238.5646
	+Volume = 11039.3417
	+SHAKE stats (type/ave/delta) on step 740000
	+ 2 1.08995 1.1374e-06
	+ 4 0.944959 0
	+ 5 0.999957 7.40453e-06
	+ 6 109.47 0.000594286
	+---------------- Step 740000 ----- CPU = 2460.5493 (sec) ----------------
	+TotEng = -3303.5379 KinEng = 641.0251 Temp = 295.9412
	+PotEng = -3944.5630 E_bond = 0.6875 E_angle = 4.9340
	+E_dihed = 0.5018 E_impro = 0.0000 E_vdwl = 736.5085
	+E_coul = 14824.4866 E_long = -19511.6815 Press = -746.2599
	+Volume = 11369.9111
	+SHAKE stats (type/ave/delta) on step 745000
	+ 2 1.08995 1.73178e-06
	+ 4 0.944954 0
	+ 5 0.999951 5.87327e-06
	+ 6 109.47 0.000580155
	+---------------- Step 745000 ----- CPU = 2477.8029 (sec) ----------------
	+TotEng = -3380.9943 KinEng = 648.6434 Temp = 299.4584
	+PotEng = -4029.6376 E_bond = 0.5946 E_angle = 5.8289
	+E_dihed = 0.8826 E_impro = 0.0000 E_vdwl = 792.8024
	+E_coul = 14684.1589 E_long = -19513.9050 Press = 222.3009
	+Volume = 10817.7974
	+SHAKE stats (type/ave/delta) on step 750000
	+ 2 1.09001 1.35671e-06
	+ 4 0.945014 0
	+ 5 1.00001 8.03904e-06
	+ 6 109.47 0.000933044
	+---------------- Step 750000 ----- CPU = 2495.0790 (sec) ----------------
	+TotEng = -3316.5166 KinEng = 675.7358 Temp = 311.9661
	+PotEng = -3992.2525 E_bond = 0.9607 E_angle = 2.4583
	+E_dihed = 0.5990 E_impro = 0.0000 E_vdwl = 749.7112
	+E_coul = 14766.8939 E_long = -19512.8755 Press = -466.6989
	+Volume = 11034.6913
	+SHAKE stats (type/ave/delta) on step 755000
	+ 2 1.09003 3.07666e-06
	+ 4 0.945026 0
	+ 5 1.00003 5.21931e-06
	+ 6 109.47 0.000465758
	+---------------- Step 755000 ----- CPU = 2510.8416 (sec) ----------------
	+TotEng = -3337.5102 KinEng = 690.7891 Temp = 318.9157
	+PotEng = -4028.2993 E_bond = 0.4094 E_angle = 2.5615
	+E_dihed = 0.2281 E_impro = 0.0000 E_vdwl = 828.7340
	+E_coul = 14650.6008 E_long = -19510.8330 Press = 484.8669
	+Volume = 11295.0763
	+SHAKE stats (type/ave/delta) on step 760000
	+ 2 1.09003 1.48053e-06
	+ 4 0.945022 0
	+ 5 1.00002 1.0816e-05
	+ 6 109.47 0.000752112
	+---------------- Step 760000 ----- CPU = 2526.4686 (sec) ----------------
	+TotEng = -3427.8264 KinEng = 609.8720 Temp = 281.5588
	+PotEng = -4037.6984 E_bond = 0.4534 E_angle = 2.5869
	+E_dihed = 0.0999 E_impro = 0.0000 E_vdwl = 738.8067
	+E_coul = 14733.5477 E_long = -19513.1930 Press = -749.8233
	+Volume = 10996.5660
	+SHAKE stats (type/ave/delta) on step 765000
	+ 2 1.0901 1.05674e-06
	+ 4 0.94509 0
	+ 5 1.0001 7.41385e-06
	+ 6 109.47 0.000573533
	+---------------- Step 765000 ----- CPU = 2541.8821 (sec) ----------------
	+TotEng = -3399.3032 KinEng = 625.3625 Temp = 288.7103
	+PotEng = -4024.6657 E_bond = 0.1579 E_angle = 3.4720
	+E_dihed = 1.1388 E_impro = 0.0000 E_vdwl = 761.6370
	+E_coul = 14719.7538 E_long = -19510.8253 Press = -577.3093
	+Volume = 11189.7670
	+SHAKE stats (type/ave/delta) on step 770000
	+ 2 1.08998 9.65989e-07
	+ 4 0.944979 0
	+ 5 0.999978 5.46148e-06
	+ 6 109.47 0.000520313
	+---------------- Step 770000 ----- CPU = 2557.2804 (sec) ----------------
	+TotEng = -3303.0997 KinEng = 686.8938 Temp = 317.1174
	+PotEng = -3989.9935 E_bond = 0.3176 E_angle = 6.0181
	+E_dihed = 0.6440 E_impro = 0.0000 E_vdwl = 718.0080
	+E_coul = 14797.8705 E_long = -19512.8518 Press = -592.1673
	+Volume = 10786.0831
	+SHAKE stats (type/ave/delta) on step 775000
	+ 2 1.08989 4.81468e-07
	+ 4 0.944905 0
	+ 5 0.999901 3.99088e-06
	+ 6 109.47 0.000378314
	+---------------- Step 775000 ----- CPU = 2572.9456 (sec) ----------------
	+TotEng = -3446.1204 KinEng = 627.2982 Temp = 289.6040
	+PotEng = -4073.4187 E_bond = 0.0798 E_angle = 2.6781
	+E_dihed = 0.8494 E_impro = 0.0000 E_vdwl = 788.5196
	+E_coul = 14648.8185 E_long = -19514.3640 Press = 105.0855
	+Volume = 10794.6966
	+SHAKE stats (type/ave/delta) on step 780000
	+ 2 1.09005 5.50779e-07
	+ 4 0.945043 0
	+ 5 1.00005 5.61473e-06
	+ 6 109.47 0.000549909
	+---------------- Step 780000 ----- CPU = 2589.6696 (sec) ----------------
	+TotEng = -3329.4885 KinEng = 657.3955 Temp = 303.4990
	+PotEng = -3986.8840 E_bond = 0.1514 E_angle = 6.2145
	+E_dihed = 0.1097 E_impro = 0.0000 E_vdwl = 793.2367
	+E_coul = 14726.5894 E_long = -19513.1858 Press = 231.4813
	+Volume = 11193.7836
	+SHAKE stats (type/ave/delta) on step 785000
	+ 2 1.08988 1.26505e-06
	+ 4 0.944899 0
	+ 5 0.999894 4.59534e-06
	+ 6 109.47 0.00044268
	+---------------- Step 785000 ----- CPU = 2606.5578 (sec) ----------------
	+TotEng = -3298.7965 KinEng = 658.2442 Temp = 303.8908
	+PotEng = -3957.0407 E_bond = 0.0164 E_angle = 3.1728
	+E_dihed = 0.6118 E_impro = 0.0000 E_vdwl = 777.9277
	+E_coul = 14772.1874 E_long = -19510.9569 Press = 689.9447
	+Volume = 10967.6021
	+SHAKE stats (type/ave/delta) on step 790000
	+ 2 1.08999 3.31294e-07
	+ 4 0.944995 0
	+ 5 0.999995 4.17145e-06
	+ 6 109.47 0.000410847
	+---------------- Step 790000 ----- CPU = 2624.7412 (sec) ----------------
	+TotEng = -3364.7510 KinEng = 644.9928 Temp = 297.7730
	+PotEng = -4009.7438 E_bond = 0.9704 E_angle = 3.4794
	+E_dihed = 0.7273 E_impro = 0.0000 E_vdwl = 753.8344
	+E_coul = 14740.5586 E_long = -19509.3138 Press = -347.6725
	+Volume = 10854.6081
	+SHAKE stats (type/ave/delta) on step 795000
	+ 2 1.08993 3.01532e-07
	+ 4 0.944941 0
	+ 5 0.999939 5.72528e-06
	+ 6 109.47 0.000471864
	+---------------- Step 795000 ----- CPU = 2641.6397 (sec) ----------------
	+TotEng = -3330.1584 KinEng = 651.5829 Temp = 300.8154
	+PotEng = -3981.7412 E_bond = 0.3352 E_angle = 1.3391
	+E_dihed = 0.2466 E_impro = 0.0000 E_vdwl = 736.2932
	+E_coul = 14790.3160 E_long = -19510.2713 Press = -552.5015
	+Volume = 11094.5246
	+SHAKE stats (type/ave/delta) on step 800000
	+ 2 1.09014 1.28871e-06
	+ 4 0.945121 0
	+ 5 1.00013 5.46071e-06
	+ 6 109.47 0.000456658
	+---------------- Step 800000 ----- CPU = 2658.7208 (sec) ----------------
	+TotEng = -3343.4011 KinEng = 647.5960 Temp = 298.9748
	+PotEng = -3990.9972 E_bond = 0.2231 E_angle = 1.8418
	+E_dihed = 1.3925 E_impro = 0.0000 E_vdwl = 761.6570
	+E_coul = 14752.5780 E_long = -19508.6896 Press = 194.6748
	+Volume = 10658.7625
	+SHAKE stats (type/ave/delta) on step 805000
	+ 2 1.08996 8.32091e-08
	+ 4 0.944965 0
	+ 5 0.999964 4.26077e-06
	+ 6 109.47 0.000356195
	+---------------- Step 805000 ----- CPU = 2675.8990 (sec) ----------------
	+TotEng = -3301.7761 KinEng = 653.3069 Temp = 301.6114
	+PotEng = -3955.0830 E_bond = 1.0403 E_angle = 4.0260
	+E_dihed = 0.4826 E_impro = 0.0000 E_vdwl = 739.2142
	+E_coul = 14810.3421 E_long = -19510.1883 Press = -338.6480
	+Volume = 11081.3224
	+SHAKE stats (type/ave/delta) on step 810000
	+ 2 1.08992 7.9878e-07
	+ 4 0.944929 0
	+ 5 0.999925 5.73848e-06
	+ 6 109.47 0.000558535
	+---------------- Step 810000 ----- CPU = 2692.9435 (sec) ----------------
	+TotEng = -3325.1998 KinEng = 660.6689 Temp = 305.0102
	+PotEng = -3985.8687 E_bond = 0.2097 E_angle = 3.9176
	+E_dihed = 0.7014 E_impro = 0.0000 E_vdwl = 738.8092
	+E_coul = 14783.4794 E_long = -19512.9859 Press = -123.0521
	+Volume = 10888.6677
	+SHAKE stats (type/ave/delta) on step 815000
	+ 2 1.09004 1.14559e-06
	+ 4 0.945034 0
	+ 5 1.00004 6.16133e-06
	+ 6 109.47 0.000537153
	+---------------- Step 815000 ----- CPU = 2710.0615 (sec) ----------------
	+TotEng = -3308.0094 KinEng = 654.8734 Temp = 302.3346
	+PotEng = -3962.8827 E_bond = 0.9274 E_angle = 3.5432
	+E_dihed = 1.1982 E_impro = 0.0000 E_vdwl = 757.4790
	+E_coul = 14784.2952 E_long = -19510.3258 Press = 15.3616
	+Volume = 11313.9846
	+SHAKE stats (type/ave/delta) on step 820000
	+ 2 1.09 9.6519e-07
	+ 4 0.945003 0
	+ 5 1 9.39541e-06
	+ 6 109.47 0.000804458
	+---------------- Step 820000 ----- CPU = 2727.0870 (sec) ----------------
	+TotEng = -3381.4558 KinEng = 631.8358 Temp = 291.6988
	+PotEng = -4013.2916 E_bond = 0.5561 E_angle = 2.9797
	+E_dihed = 0.3120 E_impro = 0.0000 E_vdwl = 750.1410
	+E_coul = 14746.5346 E_long = -19513.8150 Press = -731.1339
	+Volume = 11112.6620
	+SHAKE stats (type/ave/delta) on step 825000
	+ 2 1.08997 1.33259e-06
	+ 4 0.944974 0
	+ 5 0.999974 8.13997e-06
	+ 6 109.47 0.000635567
	+---------------- Step 825000 ----- CPU = 2743.6752 (sec) ----------------
	+TotEng = -3321.3911 KinEng = 637.8557 Temp = 294.4780
	+PotEng = -3959.2468 E_bond = 1.5724 E_angle = 4.7031
	+E_dihed = 1.8032 E_impro = 0.0000 E_vdwl = 786.5010
	+E_coul = 14754.9369 E_long = -19508.7634 Press = 465.6949
	+Volume = 10984.1727
	+SHAKE stats (type/ave/delta) on step 830000
	+ 2 1.09004 8.25151e-07
	+ 4 0.945038 0
	+ 5 1.00004 5.08278e-06
	+ 6 109.47 0.000568101
	+---------------- Step 830000 ----- CPU = 2760.3540 (sec) ----------------
	+TotEng = -3381.8018 KinEng = 636.2063 Temp = 293.7166
	+PotEng = -4018.0081 E_bond = 0.2614 E_angle = 2.8888
	+E_dihed = 1.4160 E_impro = 0.0000 E_vdwl = 803.3265
	+E_coul = 14686.6869 E_long = -19512.5876 Press = 280.2756
	+Volume = 11077.8449
	+SHAKE stats (type/ave/delta) on step 835000
	+ 2 1.09009 6.72695e-07
	+ 4 0.945075 0
	+ 5 1.00008 3.92523e-06
	+ 6 109.47 0.000389242
	+---------------- Step 835000 ----- CPU = 2777.0722 (sec) ----------------
	+TotEng = -3393.7217 KinEng = 607.9322 Temp = 280.6633
	+PotEng = -4001.6539 E_bond = 0.1104 E_angle = 4.0519
	+E_dihed = 0.5856 E_impro = 0.0000 E_vdwl = 777.3811
	+E_coul = 14728.3093 E_long = -19512.0921 Press = -386.8175
	+Volume = 11161.9530
	+SHAKE stats (type/ave/delta) on step 840000
	+ 2 1.08996 6.37921e-07
	+ 4 0.944964 0
	+ 5 0.999963 6.14692e-06
	+ 6 109.47 0.000624342
	+---------------- Step 840000 ----- CPU = 2793.6890 (sec) ----------------
	+TotEng = -3323.6709 KinEng = 648.2519 Temp = 299.2776
	+PotEng = -3971.9228 E_bond = 1.4477 E_angle = 4.2466
	+E_dihed = 0.3156 E_impro = 0.0000 E_vdwl = 745.1425
	+E_coul = 14786.9238 E_long = -19509.9990 Press = -341.3041
	+Volume = 10931.9102
	+SHAKE stats (type/ave/delta) on step 845000
	+ 2 1.09012 3.41314e-06
	+ 4 0.9451 0
	+ 5 1.00011 8.49163e-06
	+ 6 109.47 0.000991899
	+---------------- Step 845000 ----- CPU = 2810.3176 (sec) ----------------
	+TotEng = -3354.3761 KinEng = 670.6813 Temp = 309.6326
	+PotEng = -4025.0574 E_bond = 0.0559 E_angle = 4.4902
	+E_dihed = 1.5608 E_impro = 0.0000 E_vdwl = 771.0057
	+E_coul = 14709.8358 E_long = -19512.0058 Press = -261.6454
	+Volume = 10924.0603
	+SHAKE stats (type/ave/delta) on step 850000
	+ 2 1.09002 1.87892e-06
	+ 4 0.945018 0
	+ 5 1.00002 6.5771e-06
	+ 6 109.47 0.000452768
	+---------------- Step 850000 ----- CPU = 2826.6074 (sec) ----------------
	+TotEng = -3300.8884 KinEng = 663.4141 Temp = 306.2776
	+PotEng = -3964.3025 E_bond = 0.4602 E_angle = 6.4986
	+E_dihed = 1.2331 E_impro = 0.0000 E_vdwl = 682.1820
	+E_coul = 14855.4489 E_long = -19510.1253 Press = -1462.0800
	+Volume = 11026.5530
	+SHAKE stats (type/ave/delta) on step 855000
	+ 2 1.09014 3.91321e-07
	+ 4 0.945121 0
	+ 5 1.00013 3.77811e-06
	+ 6 109.47 0.000387475
	+---------------- Step 855000 ----- CPU = 2843.1513 (sec) ----------------
	+TotEng = -3374.0659 KinEng = 638.9958 Temp = 295.0044
	+PotEng = -4013.0616 E_bond = 2.4529 E_angle = 3.1393
	+E_dihed = 0.0974 E_impro = 0.0000 E_vdwl = 778.9816
	+E_coul = 14714.1321 E_long = -19511.8650 Press = -492.6520
	+Volume = 11116.6788
	+SHAKE stats (type/ave/delta) on step 860000
	+ 2 1.09011 1.31253e-07
	+ 4 0.945097 0
	+ 5 1.0001 3.66662e-06
	+ 6 109.47 0.000364998
	+---------------- Step 860000 ----- CPU = 2859.6109 (sec) ----------------
	+TotEng = -3379.0430 KinEng = 653.8005 Temp = 301.8393
	+PotEng = -4032.8435 E_bond = 0.2901 E_angle = 3.6302
	+E_dihed = 0.6245 E_impro = 0.0000 E_vdwl = 756.2875
	+E_coul = 14717.7243 E_long = -19511.4000 Press = -819.6541
	+Volume = 11068.4446
	+SHAKE stats (type/ave/delta) on step 865000
	+ 2 1.08998 2.61601e-06
	+ 4 0.944981 0
	+ 5 0.999986 1.78694e-05
	+ 6 109.47 0.0012249
	+---------------- Step 865000 ----- CPU = 2876.0824 (sec) ----------------
	+TotEng = -3328.0034 KinEng = 639.6009 Temp = 295.2838
	+PotEng = -3967.6043 E_bond = 0.9916 E_angle = 2.5769
	+E_dihed = 0.4350 E_impro = 0.0000 E_vdwl = 752.3117
	+E_coul = 14785.8201 E_long = -19509.7397 Press = -196.0546
	+Volume = 10868.7308
	+SHAKE stats (type/ave/delta) on step 870000
	+ 2 1.09018 9.72272e-07
	+ 4 0.945155 0
	+ 5 1.00017 5.95727e-06
	+ 6 109.47 0.000553727
	+---------------- Step 870000 ----- CPU = 2892.6924 (sec) ----------------
	+TotEng = -3313.0121 KinEng = 662.4914 Temp = 305.8516
	+PotEng = -3975.5035 E_bond = 1.2660 E_angle = 3.4546
	+E_dihed = 2.2485 E_impro = 0.0000 E_vdwl = 737.1580
	+E_coul = 14791.8299 E_long = -19511.4607 Press = -235.4781
	+Volume = 11048.1079
	+SHAKE stats (type/ave/delta) on step 875000
	+ 2 1.09005 4.24751e-07
	+ 4 0.94504 0
	+ 5 1.00004 4.51354e-06
	+ 6 109.47 0.000387749
	+---------------- Step 875000 ----- CPU = 2909.7383 (sec) ----------------
	+TotEng = -3381.2335 KinEng = 650.4381 Temp = 300.2869
	+PotEng = -4031.6716 E_bond = 0.2032 E_angle = 4.3493
	+E_dihed = 0.2037 E_impro = 0.0000 E_vdwl = 775.0705
	+E_coul = 14700.3316 E_long = -19511.8300 Press = -63.4381
	+Volume = 10922.3055
	+SHAKE stats (type/ave/delta) on step 880000
	+ 2 1.09004 6.66402e-07
	+ 4 0.945037 0
	+ 5 1.00004 7.08637e-06
	+ 6 109.47 0.00061856
	+---------------- Step 880000 ----- CPU = 2925.2897 (sec) ----------------
	+TotEng = -3329.4865 KinEng = 657.0367 Temp = 303.3333
	+PotEng = -3986.5232 E_bond = 0.0032 E_angle = 1.5068
	+E_dihed = 0.7630 E_impro = 0.0000 E_vdwl = 778.2405
	+E_coul = 14743.8030 E_long = -19510.8397 Press = 144.1842
	+Volume = 10998.6463
	+SHAKE stats (type/ave/delta) on step 885000
	+ 2 1.09003 6.07662e-06
	+ 4 0.945025 0
	+ 5 1.00003 2.14229e-05
	+ 6 109.47 0.00141326
	+---------------- Step 885000 ----- CPU = 2940.8989 (sec) ----------------
	+TotEng = -3343.4419 KinEng = 658.2462 Temp = 303.8917
	+PotEng = -4001.6881 E_bond = 0.3037 E_angle = 2.6339
	+E_dihed = 0.2485 E_impro = 0.0000 E_vdwl = 746.2407
	+E_coul = 14758.9394 E_long = -19510.0544 Press = -236.6757
	+Volume = 10787.0088
	+SHAKE stats (type/ave/delta) on step 890000
	+ 2 1.09004 6.89178e-07
	+ 4 0.945037 0
	+ 5 1.00004 5.36652e-06
	+ 6 109.47 0.000437015
	+---------------- Step 890000 ----- CPU = 2956.3351 (sec) ----------------
	+TotEng = -3390.6461 KinEng = 654.4713 Temp = 302.1489
	+PotEng = -4045.1174 E_bond = 0.4853 E_angle = 2.7868
	+E_dihed = 0.6242 E_impro = 0.0000 E_vdwl = 781.2754
	+E_coul = 14682.5046 E_long = -19512.7937 Press = 176.6224
	+Volume = 10786.8344
	+SHAKE stats (type/ave/delta) on step 895000
	+ 2 1.09009 1.20702e-06
	+ 4 0.94508 0
	+ 5 1.00009 5.8308e-06
	+ 6 109.47 0.000539271
	+---------------- Step 895000 ----- CPU = 2971.8505 (sec) ----------------
	+TotEng = -3359.8999 KinEng = 643.7465 Temp = 297.1976
	+PotEng = -4003.6463 E_bond = 0.4729 E_angle = 5.7794
	+E_dihed = 0.1750 E_impro = 0.0000 E_vdwl = 795.1252
	+E_coul = 14705.4291 E_long = -19510.6280 Press = 589.1233
	+Volume = 10822.4583
	+SHAKE stats (type/ave/delta) on step 900000
	+ 2 1.08996 6.92541e-07
	+ 4 0.944969 0
	+ 5 0.999967 4.55819e-06
	+ 6 109.47 0.000448175
	+---------------- Step 900000 ----- CPU = 2987.3177 (sec) ----------------
	+TotEng = -3239.5736 KinEng = 659.5700 Temp = 304.5028
	+PotEng = -3899.1436 E_bond = 1.3543 E_angle = 5.0846
	+E_dihed = 0.4576 E_impro = 0.0000 E_vdwl = 683.6070
	+E_coul = 14919.5089 E_long = -19509.1561 Press = -1380.9196
	+Volume = 11245.8365
	+SHAKE stats (type/ave/delta) on step 905000
	+ 2 1.09001 1.20467e-06
	+ 4 0.945006 0
	+ 5 1.00001 4.57933e-06
	+ 6 109.47 0.000463549
	+---------------- Step 905000 ----- CPU = 3003.8286 (sec) ----------------
	+TotEng = -3346.5911 KinEng = 667.4339 Temp = 308.1334
	+PotEng = -4014.0250 E_bond = 0.0010 E_angle = 4.0854
	+E_dihed = 0.9148 E_impro = 0.0000 E_vdwl = 759.0503
	+E_coul = 14732.8539 E_long = -19510.9305 Press = -296.5650
	+Volume = 10858.8362
	+SHAKE stats (type/ave/delta) on step 910000
	+ 2 1.09001 3.15402e-06
	+ 4 0.945008 0
	+ 5 1.00001 9.67979e-06
	+ 6 109.47 0.00087448
	+---------------- Step 910000 ----- CPU = 3020.4903 (sec) ----------------
	+TotEng = -3324.9552 KinEng = 667.3666 Temp = 308.1023
	+PotEng = -3992.3218 E_bond = 0.0666 E_angle = 3.8735
	+E_dihed = 0.3661 E_impro = 0.0000 E_vdwl = 763.5794
	+E_coul = 14750.7111 E_long = -19510.9184 Press = -17.0999
	+Volume = 10885.1470
	+SHAKE stats (type/ave/delta) on step 915000
	+ 2 1.09005 1.33545e-06
	+ 4 0.945042 0
	+ 5 1.00005 7.8457e-06
	+ 6 109.47 0.000671826
	+---------------- Step 915000 ----- CPU = 3037.2396 (sec) ----------------
	+TotEng = -3318.0832 KinEng = 671.7951 Temp = 310.1468
	+PotEng = -3989.8783 E_bond = 0.1843 E_angle = 1.7379
	+E_dihed = 0.5837 E_impro = 0.0000 E_vdwl = 792.3810
	+E_coul = 14724.2670 E_long = -19509.0321 Press = 498.2176
	+Volume = 11054.5685
	+SHAKE stats (type/ave/delta) on step 920000
	+ 2 1.08996 1.30211e-06
	+ 4 0.944966 0
	+ 5 0.999965 5.48726e-06
	+ 6 109.47 0.000478001
	+---------------- Step 920000 ----- CPU = 3054.5190 (sec) ----------------
	+TotEng = -3294.0060 KinEng = 637.3581 Temp = 294.2483
	+PotEng = -3931.3641 E_bond = 0.8568 E_angle = 5.5062
	+E_dihed = 0.6436 E_impro = 0.0000 E_vdwl = 700.3101
	+E_coul = 14873.8653 E_long = -19512.5461 Press = -1069.7110
	+Volume = 11145.1478
	+SHAKE stats (type/ave/delta) on step 925000
	+ 2 1.08995 9.62051e-07
	+ 4 0.944955 0
	+ 5 0.999953 5.408e-06
	+ 6 109.47 0.000448488
	+---------------- Step 925000 ----- CPU = 3071.4145 (sec) ----------------
	+TotEng = -3394.5181 KinEng = 656.0685 Temp = 302.8863
	+PotEng = -4050.5866 E_bond = 1.3402 E_angle = 4.0531
	+E_dihed = 0.3941 E_impro = 0.0000 E_vdwl = 735.8985
	+E_coul = 14719.3163 E_long = -19511.5888 Press = -1024.6744
	+Volume = 10975.0798
	+SHAKE stats (type/ave/delta) on step 930000
	+ 2 1.08999 6.35903e-06
	+ 4 0.944988 0
	+ 5 0.999989 1.02991e-05
	+ 6 109.47 0.00134573
	+---------------- Step 930000 ----- CPU = 3088.3089 (sec) ----------------
	+TotEng = -3363.4796 KinEng = 664.3469 Temp = 306.7082
	+PotEng = -4027.8265 E_bond = 1.0543 E_angle = 2.5532
	+E_dihed = 1.1893 E_impro = 0.0000 E_vdwl = 787.2449
	+E_coul = 14692.6859 E_long = -19512.5541 Press = 119.8746
	+Volume = 10965.2734
	+SHAKE stats (type/ave/delta) on step 935000
	+ 2 1.09009 3.05308e-06
	+ 4 0.945075 0
	+ 5 1.00008 6.02111e-06
	+ 6 109.47 0.000560746
	+---------------- Step 935000 ----- CPU = 3104.9832 (sec) ----------------
	+TotEng = -3352.6394 KinEng = 652.8304 Temp = 301.3914
	+PotEng = -4005.4698 E_bond = 0.5567 E_angle = 3.4195
	+E_dihed = 0.2133 E_impro = 0.0000 E_vdwl = 802.1003
	+E_coul = 14698.4079 E_long = -19510.1675 Press = 730.6445
	+Volume = 11000.7196
	+SHAKE stats (type/ave/delta) on step 940000
	+ 2 1.09013 5.63319e-07
	+ 4 0.945111 0
	+ 5 1.00012 4.25133e-06
	+ 6 109.47 0.000385104
	+---------------- Step 940000 ----- CPU = 3121.8178 (sec) ----------------
	+TotEng = -3329.0387 KinEng = 638.5600 Temp = 294.8032
	+PotEng = -3967.5987 E_bond = 0.7614 E_angle = 2.1450
	+E_dihed = 1.6383 E_impro = 0.0000 E_vdwl = 793.4990
	+E_coul = 14747.9064 E_long = -19513.5486 Press = 624.1066
	+Volume = 10957.7794
	+SHAKE stats (type/ave/delta) on step 945000
	+ 2 1.08991 5.51751e-06
	+ 4 0.944923 0
	+ 5 0.999916 1.1235e-05
	+ 6 109.47 0.000974432
	+---------------- Step 945000 ----- CPU = 3138.6554 (sec) ----------------
	+TotEng = -3309.8402 KinEng = 656.1259 Temp = 302.9128
	+PotEng = -3965.9661 E_bond = 0.1849 E_angle = 4.3097
	+E_dihed = 0.3007 E_impro = 0.0000 E_vdwl = 759.3747
	+E_coul = 14779.7193 E_long = -19509.8553 Press = 364.2006
	+Volume = 10793.0768
	+SHAKE stats (type/ave/delta) on step 950000
	+ 2 1.08998 3.61363e-07
	+ 4 0.944986 0
	+ 5 0.999987 1.05739e-05
	+ 6 109.47 0.000989447
	+---------------- Step 950000 ----- CPU = 3155.3409 (sec) ----------------
	+TotEng = -3351.2767 KinEng = 655.8142 Temp = 302.7689
	+PotEng = -4007.0910 E_bond = 0.2082 E_angle = 3.9011
	+E_dihed = 0.2295 E_impro = 0.0000 E_vdwl = 770.6484
	+E_coul = 14729.6274 E_long = -19511.7056 Press = -358.4941
	+Volume = 11162.4856
	+SHAKE stats (type/ave/delta) on step 955000
	+ 2 1.09007 4.42654e-07
	+ 4 0.945063 0
	+ 5 1.00007 4.20563e-06
	+ 6 109.47 0.000380381
	+---------------- Step 955000 ----- CPU = 3171.9857 (sec) ----------------
	+TotEng = -3362.7681 KinEng = 664.9850 Temp = 307.0028
	+PotEng = -4027.7531 E_bond = 0.5640 E_angle = 4.3209
	+E_dihed = 2.1196 E_impro = 0.0000 E_vdwl = 743.3462
	+E_coul = 14733.4064 E_long = -19511.5101 Press = -756.3689
	+Volume = 11054.3217
	+SHAKE stats (type/ave/delta) on step 960000
	+ 2 1.09017 6.31934e-06
	+ 4 0.945144 0
	+ 5 1.00015 1.22543e-05
	+ 6 109.47 0.000863707
	+---------------- Step 960000 ----- CPU = 3188.6642 (sec) ----------------
	+TotEng = -3340.1483 KinEng = 653.2364 Temp = 301.5788
	+PotEng = -3993.3848 E_bond = 0.8700 E_angle = 3.5836
	+E_dihed = 1.3487 E_impro = 0.0000 E_vdwl = 773.0632
	+E_coul = 14740.3944 E_long = -19512.6447 Press = 291.7607
	+Volume = 10798.1674
	+SHAKE stats (type/ave/delta) on step 965000
	+ 2 1.09002 1.35616e-06
	+ 4 0.945017 0
	+ 5 1.00002 8.00784e-06
	+ 6 109.47 0.00079341
	+---------------- Step 965000 ----- CPU = 3205.7704 (sec) ----------------
	+TotEng = -3352.0316 KinEng = 644.8462 Temp = 297.7053
	+PotEng = -3996.8777 E_bond = 1.0588 E_angle = 3.7404
	+E_dihed = 0.2386 E_impro = 0.0000 E_vdwl = 787.0244
	+E_coul = 14721.4909 E_long = -19510.4309 Press = 347.4004
	+Volume = 11116.1567
	+SHAKE stats (type/ave/delta) on step 970000
	+ 2 1.08987 2.27803e-06
	+ 4 0.944884 0
	+ 5 0.999878 7.15192e-06
	+ 6 109.47 0.000604062
	+---------------- Step 970000 ----- CPU = 3222.3724 (sec) ----------------
	+TotEng = -3370.5410 KinEng = 652.9396 Temp = 301.4418
	+PotEng = -4023.4806 E_bond = 0.8018 E_angle = 3.9432
	+E_dihed = 1.4638 E_impro = 0.0000 E_vdwl = 800.7589
	+E_coul = 14681.3066 E_long = -19511.7549 Press = 198.2128
	+Volume = 11061.7005
	+SHAKE stats (type/ave/delta) on step 975000
	+ 2 1.09004 2.29205e-06
	+ 4 0.945036 0
	+ 5 1.00004 6.24793e-06
	+ 6 109.47 0.000625121
	+---------------- Step 975000 ----- CPU = 3239.4251 (sec) ----------------
	+TotEng = -3424.1536 KinEng = 636.2088 Temp = 293.7177
	+PotEng = -4060.3624 E_bond = 0.6497 E_angle = 3.0695
	+E_dihed = 1.2150 E_impro = 0.0000 E_vdwl = 813.6467
	+E_coul = 14632.2815 E_long = -19511.2248 Press = 140.5843
	+Volume = 11004.0436
	+SHAKE stats (type/ave/delta) on step 980000
	+ 2 1.08993 3.67059e-07
	+ 4 0.944937 0
	+ 5 0.999934 4.56506e-06
	+ 6 109.47 0.000415944
	+---------------- Step 980000 ----- CPU = 3256.1600 (sec) ----------------
	+TotEng = -3364.6904 KinEng = 652.3340 Temp = 301.1622
	+PotEng = -4017.0244 E_bond = 2.4155 E_angle = 6.7744
	+E_dihed = 0.7526 E_impro = 0.0000 E_vdwl = 769.8230
	+E_coul = 14716.1565 E_long = -19512.9465 Press = -166.0083
	+Volume = 10982.1944
	+SHAKE stats (type/ave/delta) on step 985000
	+ 2 1.09 1.68639e-06
	+ 4 0.945 0
	+ 5 1 6.01847e-06
	+ 6 109.47 0.000452902
	+---------------- Step 985000 ----- CPU = 3273.1540 (sec) ----------------
	+TotEng = -3365.1046 KinEng = 662.5096 Temp = 305.8600
	+PotEng = -4027.6142 E_bond = 0.0640 E_angle = 4.8491
	+E_dihed = 0.2100 E_impro = 0.0000 E_vdwl = 804.1532
	+E_coul = 14672.4012 E_long = -19509.2917 Press = 717.2987
	+Volume = 10765.8438
	+SHAKE stats (type/ave/delta) on step 990000
	+ 2 1.09004 1.77432e-06
	+ 4 0.945039 0
	+ 5 1.00004 6.79276e-06
	+ 6 109.47 0.000592054
	+---------------- Step 990000 ----- CPU = 3290.5656 (sec) ----------------
	+TotEng = -3294.5564 KinEng = 659.7627 Temp = 304.5918
	+PotEng = -3954.3191 E_bond = 0.5266 E_angle = 9.8801
	+E_dihed = 0.1395 E_impro = 0.0000 E_vdwl = 738.7344
	+E_coul = 14806.1865 E_long = -19509.7862 Press = -98.3892
	+Volume = 10852.6056
	+SHAKE stats (type/ave/delta) on step 995000
	+ 2 1.09018 1.00763e-06
	+ 4 0.945153 0
	+ 5 1.00016 7.08303e-06
	+ 6 109.47 0.00063335
	+---------------- Step 995000 ----- CPU = 3307.3461 (sec) ----------------
	+TotEng = -3346.0623 KinEng = 664.6994 Temp = 306.8709
	+PotEng = -4010.7617 E_bond = 0.1569 E_angle = 6.2747
	+E_dihed = 1.0554 E_impro = 0.0000 E_vdwl = 768.9541
	+E_coul = 14727.3294 E_long = -19514.5321 Press = -68.1230
	+Volume = 10937.1449
	+SHAKE stats (type/ave/delta) on step 1000000
	+ 2 1.0899 1.06987e-06
	+ 4 0.944908 0
	+ 5 0.999905 6.50027e-06
	+ 6 109.47 0.000567866
	+---------------- Step 1000000 ----- CPU = 3324.0803 (sec) ----------------
	+TotEng = -3335.9345 KinEng = 670.0452 Temp = 309.3389
	+PotEng = -4005.9797 E_bond = 0.7607 E_angle = 6.9787
	+E_dihed = 0.4365 E_impro = 0.0000 E_vdwl = 740.0505
	+E_coul = 14758.8310 E_long = -19513.0371 Press = -864.8037
	+Volume = 11030.5007
	+SHAKE stats (type/ave/delta) on step 1005000
	+ 2 1.09 1.96515e-06
	+ 4 0.945001 0
	+ 5 1 7.21264e-06
	+ 6 109.47 0.000839253
	+---------------- Step 1005000 ----- CPU = 3339.6294 (sec) ----------------
	+TotEng = -3405.6036 KinEng = 626.4152 Temp = 289.1963
	+PotEng = -4032.0189 E_bond = 2.3026 E_angle = 6.6380
	+E_dihed = 1.3000 E_impro = 0.0000 E_vdwl = 795.7986
	+E_coul = 14672.2611 E_long = -19510.3192 Press = -207.0952
	+Volume = 10974.0796
	+SHAKE stats (type/ave/delta) on step 1010000
	+ 2 1.08992 2.30232e-07
	+ 4 0.944928 0
	+ 5 0.999925 3.49164e-06
	+ 6 109.47 0.000375796
	+---------------- Step 1010000 ----- CPU = 3355.1045 (sec) ----------------
	+TotEng = -3392.8127 KinEng = 651.9684 Temp = 300.9934
	+PotEng = -4044.7811 E_bond = 0.7304 E_angle = 3.7503
	+E_dihed = 1.0138 E_impro = 0.0000 E_vdwl = 812.3095
	+E_coul = 14650.4680 E_long = -19513.0532 Press = 523.0659
	+Volume = 10945.1316
	+SHAKE stats (type/ave/delta) on step 1015000
	+ 2 1.09008 5.32276e-07
	+ 4 0.945072 0
	+ 5 1.00008 4.35967e-06
	+ 6 109.47 0.000436439
	+---------------- Step 1015000 ----- CPU = 3370.5008 (sec) ----------------
	+TotEng = -3360.9202 KinEng = 663.7846 Temp = 306.4486
	+PotEng = -4024.7048 E_bond = 0.0446 E_angle = 5.2158
	+E_dihed = 0.3144 E_impro = 0.0000 E_vdwl = 763.6391
	+E_coul = 14715.5888 E_long = -19509.5075 Press = -574.3922
	+Volume = 11146.0095
	+SHAKE stats (type/ave/delta) on step 1020000
	+ 2 1.09007 1.99796e-07
	+ 4 0.945063 0
	+ 5 1.00007 4.21883e-06
	+ 6 109.47 0.000365174
	+---------------- Step 1020000 ----- CPU = 3386.1100 (sec) ----------------
	+TotEng = -3350.5375 KinEng = 662.9614 Temp = 306.0685
	+PotEng = -4013.4988 E_bond = 0.5463 E_angle = 6.3435
	+E_dihed = 0.1099 E_impro = 0.0000 E_vdwl = 731.6794
	+E_coul = 14758.8129 E_long = -19510.9908 Press = -734.9811
	+Volume = 10855.2749
	+SHAKE stats (type/ave/delta) on step 1025000
	+ 2 1.09005 2.31076e-07
	+ 4 0.945044 0
	+ 5 1.00005 3.80861e-06
	+ 6 109.47 0.000393231
	+---------------- Step 1025000 ----- CPU = 3401.6039 (sec) ----------------
	+TotEng = -3395.3307 KinEng = 628.6265 Temp = 290.2172
	+PotEng = -4023.9572 E_bond = 0.7472 E_angle = 4.9851
	+E_dihed = 0.4958 E_impro = 0.0000 E_vdwl = 786.7499
	+E_coul = 14697.2491 E_long = -19514.1843 Press = -10.5951
	+Volume = 10927.9264
	+SHAKE stats (type/ave/delta) on step 1030000
	+ 2 1.08987 2.42999e-06
	+ 4 0.944886 0
	+ 5 0.99988 9.00768e-06
	+ 6 109.47 0.000771016
	+---------------- Step 1030000 ----- CPU = 3418.2726 (sec) ----------------
	+TotEng = -3385.1096 KinEng = 634.9682 Temp = 293.1450
	+PotEng = -4020.0778 E_bond = 4.0160 E_angle = 3.7214
	+E_dihed = 0.3793 E_impro = 0.0000 E_vdwl = 808.5473
	+E_coul = 14674.9403 E_long = -19511.6820 Press = 874.8254
	+Volume = 10827.0301
	+SHAKE stats (type/ave/delta) on step 1035000
	+ 2 1.08997 1.5781e-07
	+ 4 0.944977 0
	+ 5 0.999977 3.45976e-06
	+ 6 109.47 0.000379373
	+---------------- Step 1035000 ----- CPU = 3434.9707 (sec) ----------------
	+TotEng = -3370.4042 KinEng = 637.6589 Temp = 294.3872
	+PotEng = -4008.0630 E_bond = 0.0328 E_angle = 4.9668
	+E_dihed = 1.1785 E_impro = 0.0000 E_vdwl = 811.8652
	+E_coul = 14687.1655 E_long = -19513.2720 Press = 825.7880
	+Volume = 10991.5196
	+SHAKE stats (type/ave/delta) on step 1040000
	+ 2 1.08997 1.60545e-06
	+ 4 0.94497 0
	+ 5 0.999969 8.94629e-06
	+ 6 109.47 0.000773668
	+---------------- Step 1040000 ----- CPU = 3451.7768 (sec) ----------------
	+TotEng = -3273.3047 KinEng = 651.1038 Temp = 300.5943
	+PotEng = -3924.4085 E_bond = 0.5453 E_angle = 4.5052
	+E_dihed = 0.5444 E_impro = 0.0000 E_vdwl = 749.6801
	+E_coul = 14833.3043 E_long = -19512.9878 Press = 297.9410
	+Volume = 10906.3162
	+SHAKE stats (type/ave/delta) on step 1045000
	+ 2 1.09001 2.19349e-06
	+ 4 0.945008 0
	+ 5 1.00001 7.50987e-06
	+ 6 109.47 0.000579381
	+---------------- Step 1045000 ----- CPU = 3468.5544 (sec) ----------------
	+TotEng = -3384.9927 KinEng = 668.3864 Temp = 308.5731
	+PotEng = -4053.3791 E_bond = 0.1935 E_angle = 4.7901
	+E_dihed = 0.4507 E_impro = 0.0000 E_vdwl = 808.6593
	+E_coul = 14644.8784 E_long = -19512.3511 Press = 567.8995
	+Volume = 10785.0702
	+SHAKE stats (type/ave/delta) on step 1050000
	+ 2 1.08994 4.58257e-07
	+ 4 0.944945 0
	+ 5 0.999943 4.57333e-06
	+ 6 109.47 0.000389319
	+---------------- Step 1050000 ----- CPU = 3485.4475 (sec) ----------------
	+TotEng = -3290.7460 KinEng = 668.7356 Temp = 308.7343
	+PotEng = -3959.4816 E_bond = 0.0012 E_angle = 4.7030
	+E_dihed = 1.6461 E_impro = 0.0000 E_vdwl = 756.1983
	+E_coul = 14789.1549 E_long = -19511.1851 Press = 369.2330
	+Volume = 10841.7662
	+SHAKE stats (type/ave/delta) on step 1055000
	+ 2 1.09002 1.4991e-06
	+ 4 0.945018 0
	+ 5 1.00002 1.4464e-05
	+ 6 109.47 0.000959715
	+---------------- Step 1055000 ----- CPU = 3502.3405 (sec) ----------------
	+TotEng = -3404.7707 KinEng = 605.0359 Temp = 279.3261
	+PotEng = -4009.8066 E_bond = 1.6947 E_angle = 3.4620
	+E_dihed = 2.1345 E_impro = 0.0000 E_vdwl = 715.0401
	+E_coul = 14779.8242 E_long = -19511.9621 Press = -1290.5563
	+Volume = 11092.7701
	+SHAKE stats (type/ave/delta) on step 1060000
	+ 2 1.09005 4.12738e-06
	+ 4 0.945045 0
	+ 5 1.00005 1.21373e-05
	+ 6 109.47 0.00098713
	+---------------- Step 1060000 ----- CPU = 3518.9431 (sec) ----------------
	+TotEng = -3329.1773 KinEng = 677.6316 Temp = 312.8413
	+PotEng = -4006.8089 E_bond = 0.3649 E_angle = 2.1006
	+E_dihed = 1.2618 E_impro = 0.0000 E_vdwl = 725.8102
	+E_coul = 14773.6722 E_long = -19510.0186 Press = -906.7476
	+Volume = 11011.4284
	+SHAKE stats (type/ave/delta) on step 1065000
	+ 2 1.09006 1.03187e-06
	+ 4 0.945048 0
	+ 5 1.00005 3.31028e-06
	+ 6 109.47 0.000355844
	+---------------- Step 1065000 ----- CPU = 3535.9057 (sec) ----------------
	+TotEng = -3292.6828 KinEng = 650.6679 Temp = 300.3930
	+PotEng = -3943.3507 E_bond = 0.4625 E_angle = 4.2768
	+E_dihed = 0.8814 E_impro = 0.0000 E_vdwl = 716.3830
	+E_coul = 14846.3369 E_long = -19511.6912 Press = -853.1994
	+Volume = 11202.1432
	+SHAKE stats (type/ave/delta) on step 1070000
	+ 2 1.09003 3.37427e-06
	+ 4 0.945024 0
	+ 5 1.00003 7.6831e-06
	+ 6 109.47 0.000731212
	+---------------- Step 1070000 ----- CPU = 3552.9009 (sec) ----------------
	+TotEng = -3319.7073 KinEng = 668.9811 Temp = 308.8476
	+PotEng = -3988.6884 E_bond = 1.9548 E_angle = 2.7634
	+E_dihed = 0.1550 E_impro = 0.0000 E_vdwl = 733.9441
	+E_coul = 14783.3397 E_long = -19510.8454 Press = -1187.6705
	+Volume = 11383.7823
	+SHAKE stats (type/ave/delta) on step 1075000
	+ 2 1.09006 1.07642e-06
	+ 4 0.945051 0
	+ 5 1.00006 8.48088e-06
	+ 6 109.47 0.000714341
	+---------------- Step 1075000 ----- CPU = 3569.8687 (sec) ----------------
	+TotEng = -3348.8589 KinEng = 638.1409 Temp = 294.6097
	+PotEng = -3986.9998 E_bond = 2.0618 E_angle = 3.2974
	+E_dihed = 1.1527 E_impro = 0.0000 E_vdwl = 803.1858
	+E_coul = 14715.3468 E_long = -19512.0444 Press = 1470.7082
	+Volume = 10618.7968
	+SHAKE stats (type/ave/delta) on step 1080000
	+ 2 1.0899 6.19231e-07
	+ 4 0.944915 0
	+ 5 0.999911 5.20514e-06
	+ 6 109.47 0.000425038
	+---------------- Step 1080000 ----- CPU = 3587.0023 (sec) ----------------
	+TotEng = -3401.3303 KinEng = 620.9604 Temp = 286.6780
	+PotEng = -4022.2907 E_bond = 1.1706 E_angle = 2.9925
	+E_dihed = 0.7511 E_impro = 0.0000 E_vdwl = 795.6886
	+E_coul = 14690.2436 E_long = -19513.1370 Press = 105.1777
	+Volume = 10996.2246
	+SHAKE stats (type/ave/delta) on step 1085000
	+ 2 1.09004 3.33896e-07
	+ 4 0.945038 0
	+ 5 1.00004 5.11649e-06
	+ 6 109.47 0.000400455
	+---------------- Step 1085000 ----- CPU = 3604.0217 (sec) ----------------
	+TotEng = -3335.0161 KinEng = 666.3077 Temp = 307.6135
	+PotEng = -4001.3239 E_bond = 0.3554 E_angle = 4.0872
	+E_dihed = 1.3659 E_impro = 0.0000 E_vdwl = 812.2099
	+E_coul = 14692.6965 E_long = -19512.0389 Press = 1247.2647
	+Volume = 10769.9253
	+SHAKE stats (type/ave/delta) on step 1090000
	+ 2 1.08987 1.09507e-06
	+ 4 0.94489 0
	+ 5 0.999884 7.73473e-06
	+ 6 109.47 0.000528111
	+---------------- Step 1090000 ----- CPU = 3620.8152 (sec) ----------------
	+TotEng = -3331.5335 KinEng = 651.2197 Temp = 300.6478
	+PotEng = -3982.7532 E_bond = 0.0576 E_angle = 7.6170
	+E_dihed = 0.0793 E_impro = 0.0000 E_vdwl = 784.1530
	+E_coul = 14738.3369 E_long = -19512.9970 Press = 882.2250
	+Volume = 10737.9327
	+SHAKE stats (type/ave/delta) on step 1095000
	+ 2 1.08998 1.93255e-07
	+ 4 0.944984 0
	+ 5 0.999984 4.84094e-06
	+ 6 109.47 0.000366625
	+---------------- Step 1095000 ----- CPU = 3637.5849 (sec) ----------------
	+TotEng = -3364.2957 KinEng = 627.1892 Temp = 289.5536
	+PotEng = -3991.4848 E_bond = 0.0046 E_angle = 4.8962
	+E_dihed = 0.2278 E_impro = 0.0000 E_vdwl = 709.5685
	+E_coul = 14805.4921 E_long = -19511.6740 Press = -1181.7805
	+Volume = 11016.1607
	+SHAKE stats (type/ave/delta) on step 1100000
	+ 2 1.09 4.43377e-07
	+ 4 0.944999 0
	+ 5 1 4.89195e-06
	+ 6 109.47 0.000452464
	+---------------- Step 1100000 ----- CPU = 3654.1992 (sec) ----------------
	+TotEng = -3348.3353 KinEng = 669.7173 Temp = 309.1875
	+PotEng = -4018.0526 E_bond = 0.1335 E_angle = 4.0270
	+E_dihed = 1.3650 E_impro = 0.0000 E_vdwl = 862.9679
	+E_coul = 14622.5341 E_long = -19509.0801 Press = 2033.3815
	+Volume = 10776.6881
	+SHAKE stats (type/ave/delta) on step 1105000
	+ 2 1.08995 1.79439e-07
	+ 4 0.944955 0
	+ 5 0.999954 3.76963e-06
	+ 6 109.47 0.000369681
	+---------------- Step 1105000 ----- CPU = 3670.9045 (sec) ----------------
	+TotEng = -3369.9315 KinEng = 638.0375 Temp = 294.5620
	+PotEng = -4007.9690 E_bond = 0.9001 E_angle = 2.9934
	+E_dihed = 1.7704 E_impro = 0.0000 E_vdwl = 777.1987
	+E_coul = 14719.4595 E_long = -19510.2910 Press = -26.5930
	+Volume = 10954.1201
	+SHAKE stats (type/ave/delta) on step 1110000
	+ 2 1.08991 1.66546e-06
	+ 4 0.944924 0
	+ 5 0.99992 7.54965e-06
	+ 6 109.47 0.00113139
	+---------------- Step 1110000 ----- CPU = 3687.4875 (sec) ----------------
	+TotEng = -3368.1646 KinEng = 642.9638 Temp = 296.8363
	+PotEng = -4011.1284 E_bond = 0.2098 E_angle = 3.3205
	+E_dihed = 0.0687 E_impro = 0.0000 E_vdwl = 813.6299
	+E_coul = 14684.9848 E_long = -19513.3421 Press = 931.7420
	+Volume = 10917.7804
	+SHAKE stats (type/ave/delta) on step 1115000
	+ 2 1.08995 4.6271e-07
	+ 4 0.944957 0
	+ 5 0.999956 3.65242e-06
	+ 6 109.47 0.000342351
	+---------------- Step 1115000 ----- CPU = 3704.4654 (sec) ----------------
	+TotEng = -3288.3560 KinEng = 693.0133 Temp = 319.9426
	+PotEng = -3981.3693 E_bond = 1.6834 E_angle = 3.2836
	+E_dihed = 0.5437 E_impro = 0.0000 E_vdwl = 778.0980
	+E_coul = 14745.3961 E_long = -19510.3742 Press = 406.3824
	+Volume = 10990.9635
	+SHAKE stats (type/ave/delta) on step 1120000
	+ 2 1.08989 3.1009e-06
	+ 4 0.944904 0
	+ 5 0.999899 6.58029e-06
	+ 6 109.47 0.000524954
	+---------------- Step 1120000 ----- CPU = 3721.4808 (sec) ----------------
	+TotEng = -3333.3587 KinEng = 644.3053 Temp = 297.4556
	+PotEng = -3977.6640 E_bond = 0.6004 E_angle = 3.2146
	+E_dihed = 0.8077 E_impro = 0.0000 E_vdwl = 733.2917
	+E_coul = 14797.7046 E_long = -19513.2830 Press = -623.4898
	+Volume = 11089.1623
	+SHAKE stats (type/ave/delta) on step 1125000
	+ 2 1.08997 7.76801e-07
	+ 4 0.944976 0
	+ 5 0.999975 5.2992e-06
	+ 6 109.47 0.000779213
	+---------------- Step 1125000 ----- CPU = 3738.4739 (sec) ----------------
	+TotEng = -3345.5193 KinEng = 647.6602 Temp = 299.0044
	+PotEng = -3993.1794 E_bond = 0.2498 E_angle = 3.7415
	+E_dihed = 0.2248 E_impro = 0.0000 E_vdwl = 698.9968
	+E_coul = 14814.8534 E_long = -19511.2457 Press = -1534.5977
	+Volume = 11077.3247
	+SHAKE stats (type/ave/delta) on step 1130000
	+ 2 1.08993 1.16445e-06
	+ 4 0.944942 0
	+ 5 0.999939 5.37528e-06
	+ 6 109.47 0.000633395
	+---------------- Step 1130000 ----- CPU = 3753.7358 (sec) ----------------
	+TotEng = -3372.4132 KinEng = 635.0673 Temp = 293.1907
	+PotEng = -4007.4805 E_bond = 0.0849 E_angle = 4.4872
	+E_dihed = 0.6838 E_impro = 0.0000 E_vdwl = 781.5163
	+E_coul = 14717.9534 E_long = -19512.2060 Press = 33.2022
	+Volume = 10933.4002
	+SHAKE stats (type/ave/delta) on step 1135000
	+ 2 1.08996 7.34625e-07
	+ 4 0.944962 8.88178e-16
	+ 5 0.999961 4.34625e-06
	+ 6 109.47 0.000392335
	+---------------- Step 1135000 ----- CPU = 3769.0756 (sec) ----------------
	+TotEng = -3341.8544 KinEng = 616.9470 Temp = 284.8252
	+PotEng = -3958.8015 E_bond = 0.9916 E_angle = 2.4229
	+E_dihed = 0.0135 E_impro = 0.0000 E_vdwl = 760.8255
	+E_coul = 14786.3417 E_long = -19509.3967 Press = -608.2269
	+Volume = 11360.6386
	+SHAKE stats (type/ave/delta) on step 1140000
	+ 2 1.09 1.05523e-06
	+ 4 0.945001 0
	+ 5 1 9.23361e-06
	+ 6 109.47 0.000869654
	+---------------- Step 1140000 ----- CPU = 3784.1045 (sec) ----------------
	+TotEng = -3368.3961 KinEng = 617.4675 Temp = 285.0654
	+PotEng = -3985.8636 E_bond = 0.0983 E_angle = 2.0778
	+E_dihed = 0.6955 E_impro = 0.0000 E_vdwl = 801.9431
	+E_coul = 14720.4052 E_long = -19511.0834 Press = 571.3322
	+Volume = 11045.5558
	+SHAKE stats (type/ave/delta) on step 1145000
	+ 2 1.08994 9.65497e-07
	+ 4 0.944945 0
	+ 5 0.999942 6.25808e-06
	+ 6 109.47 0.000438534
	+---------------- Step 1145000 ----- CPU = 3799.1805 (sec) ----------------
	+TotEng = -3373.0419 KinEng = 632.0667 Temp = 291.8054
	+PotEng = -4005.1086 E_bond = 0.3375 E_angle = 3.9502
	+E_dihed = 1.0084 E_impro = 0.0000 E_vdwl = 771.4400
	+E_coul = 14732.3274 E_long = -19514.1721 Press = -158.2400
	+Volume = 11107.7545
	+SHAKE stats (type/ave/delta) on step 1150000
	+ 2 1.08999 5.131e-07
	+ 4 0.944992 1.88738e-15
	+ 5 0.999994 8.2536e-06
	+ 6 109.47 0.000709164
	+---------------- Step 1150000 ----- CPU = 3814.5104 (sec) ----------------
	+TotEng = -3373.7755 KinEng = 619.1284 Temp = 285.8322
	+PotEng = -3992.9039 E_bond = 1.0400 E_angle = 5.6397
	+E_dihed = 1.8905 E_impro = 0.0000 E_vdwl = 832.5430
	+E_coul = 14679.2841 E_long = -19513.3012 Press = 1300.7369
	+Volume = 10896.3282
	+SHAKE stats (type/ave/delta) on step 1155000
	+ 2 1.08998 2.81731e-07
	+ 4 0.944983 0
	+ 5 0.999983 4.55541e-06
	+ 6 109.47 0.000406449
	+---------------- Step 1155000 ----- CPU = 3831.3486 (sec) ----------------
	+TotEng = -3320.4402 KinEng = 677.7773 Temp = 312.9086
	+PotEng = -3998.2176 E_bond = 0.0796 E_angle = 4.4925
	+E_dihed = 1.4804 E_impro = 0.0000 E_vdwl = 742.2807
	+E_coul = 14765.2557 E_long = -19511.8065 Press = -378.9208
	+Volume = 11024.5726
	+SHAKE stats (type/ave/delta) on step 1160000
	+ 2 1.08995 1.94504e-07
	+ 4 0.944956 0
	+ 5 0.999954 6.03031e-06
	+ 6 109.47 0.000557431
	+---------------- Step 1160000 ----- CPU = 3848.0473 (sec) ----------------
	+TotEng = -3384.1420 KinEng = 646.7366 Temp = 298.5781
	+PotEng = -4030.8787 E_bond = 1.2922 E_angle = 3.6336
	+E_dihed = 0.6642 E_impro = 0.0000 E_vdwl = 774.0262
	+E_coul = 14703.1859 E_long = -19513.6807 Press = -449.3731
	+Volume = 10984.3956
	+SHAKE stats (type/ave/delta) on step 1165000
	+ 2 1.09005 6.77899e-07
	+ 4 0.945047 0
	+ 5 1.00005 4.91017e-06
	+ 6 109.47 0.000419245
	+---------------- Step 1165000 ----- CPU = 3864.7027 (sec) ----------------
	+TotEng = -3382.5485 KinEng = 631.6326 Temp = 291.6050
	+PotEng = -4014.1811 E_bond = 0.8381 E_angle = 3.4383
	+E_dihed = 1.5109 E_impro = 0.0000 E_vdwl = 781.6965
	+E_coul = 14706.9612 E_long = -19508.6261 Press = 278.8786
	+Volume = 10834.3641
	+SHAKE stats (type/ave/delta) on step 1170000
	+ 2 1.09004 4.84051e-06
	+ 4 0.945037 0
	+ 5 1.00004 1.02316e-05
	+ 6 109.47 0.00105991
	+---------------- Step 1170000 ----- CPU = 3881.4180 (sec) ----------------
	+TotEng = -3311.9874 KinEng = 686.2488 Temp = 316.8196
	+PotEng = -3998.2361 E_bond = 0.2613 E_angle = 3.6137
	+E_dihed = 0.1075 E_impro = 0.0000 E_vdwl = 806.5755
	+E_coul = 14702.2188 E_long = -19511.0129 Press = 761.1371
	+Volume = 11144.5268
	+SHAKE stats (type/ave/delta) on step 1175000
	+ 2 1.08988 1.10829e-07
	+ 4 0.944897 0
	+ 5 0.999892 3.83384e-06
	+ 6 109.47 0.000410323
	+---------------- Step 1175000 ----- CPU = 3898.4202 (sec) ----------------
	+TotEng = -3397.6386 KinEng = 646.0376 Temp = 298.2553
	+PotEng = -4043.6761 E_bond = 0.9357 E_angle = 3.4710
	+E_dihed = 1.1700 E_impro = 0.0000 E_vdwl = 826.5833
	+E_coul = 14635.1816 E_long = -19511.0179 Press = 895.7734
	+Volume = 10954.2095
	+SHAKE stats (type/ave/delta) on step 1180000
	+ 2 1.09002 7.4665e-08
	+ 4 0.945019 0
	+ 5 1.00002 3.60447e-06
	+ 6 109.47 0.00035227
	+---------------- Step 1180000 ----- CPU = 3914.9005 (sec) ----------------
	+TotEng = -3392.0756 KinEng = 624.6864 Temp = 288.3982
	+PotEng = -4016.7620 E_bond = 1.4624 E_angle = 6.5574
	+E_dihed = 0.5544 E_impro = 0.0000 E_vdwl = 789.9243
	+E_coul = 14696.2613 E_long = -19511.5219 Press = 240.8995
	+Volume = 10941.4643
	+SHAKE stats (type/ave/delta) on step 1185000
	+ 2 1.08989 5.39783e-07
	+ 4 0.944907 0
	+ 5 0.999902 5.24482e-06
	+ 6 109.47 0.000510786
	+---------------- Step 1185000 ----- CPU = 3931.8123 (sec) ----------------
	+TotEng = -3345.1798 KinEng = 659.4803 Temp = 304.4614
	+PotEng = -4004.6600 E_bond = 2.3729 E_angle = 3.0451
	+E_dihed = 0.7623 E_impro = 0.0000 E_vdwl = 778.3638
	+E_coul = 14718.5805 E_long = -19507.7847 Press = -246.8744
	+Volume = 11054.9352
	+SHAKE stats (type/ave/delta) on step 1190000
	+ 2 1.09002 1.72864e-06
	+ 4 0.945016 0
	+ 5 1.00002 9.68487e-06
	+ 6 109.47 0.000661467
	+---------------- Step 1190000 ----- CPU = 3949.2462 (sec) ----------------
	+TotEng = -3405.1588 KinEng = 644.6273 Temp = 297.6043
	+PotEng = -4049.7861 E_bond = 1.2120 E_angle = 4.0080
	+E_dihed = 0.1205 E_impro = 0.0000 E_vdwl = 798.0915
	+E_coul = 14661.4507 E_long = -19514.6688 Press = 616.8582
	+Volume = 10728.1553
	+SHAKE stats (type/ave/delta) on step 1195000
	+ 2 1.08994 1.49423e-08
	+ 4 0.944949 0
	+ 5 0.999947 3.33822e-06
	+ 6 109.47 0.000347507
	+---------------- Step 1195000 ----- CPU = 3966.2544 (sec) ----------------
	+TotEng = -3283.1730 KinEng = 690.2987 Temp = 318.6893
	+PotEng = -3973.4717 E_bond = 0.2421 E_angle = 3.4023
	+E_dihed = 0.2471 E_impro = 0.0000 E_vdwl = 716.8168
	+E_coul = 14815.2863 E_long = -19509.4663 Press = -636.6806
	+Volume = 10989.3255
	+SHAKE stats (type/ave/delta) on step 1200000
	+ 2 1.09 5.62928e-06
	+ 4 0.945 0
	+ 5 1 1.01931e-05
	+ 6 109.47 0.000924627
	+---------------- Step 1200000 ----- CPU = 3982.9274 (sec) ----------------
	+TotEng = -3308.8549 KinEng = 661.0150 Temp = 305.1699
	+PotEng = -3969.8698 E_bond = 0.2198 E_angle = 3.3275
	+E_dihed = 2.8080 E_impro = 0.0000 E_vdwl = 773.2927
	+E_coul = 14761.0371 E_long = -19510.5549 Press = 193.1085
	+Volume = 10918.9355
	+SHAKE stats (type/ave/delta) on step 1205000
	+ 2 1.09 4.30655e-06
	+ 4 0.944999 0
	+ 5 0.999999 9.95687e-06
	+ 6 109.47 0.000722258
	+---------------- Step 1205000 ----- CPU = 3999.7566 (sec) ----------------
	+TotEng = -3380.6383 KinEng = 639.6126 Temp = 295.2891
	+PotEng = -4020.2509 E_bond = 0.1324 E_angle = 1.5035
	+E_dihed = 0.2375 E_impro = 0.0000 E_vdwl = 752.1792
	+E_coul = 14738.3974 E_long = -19512.7009 Press = -862.2393
	+Volume = 11148.9961
	+SHAKE stats (type/ave/delta) on step 1210000
	+ 2 1.09005 2.94467e-06
	+ 4 0.945046 0
	+ 5 1.00005 7.21542e-06
	+ 6 109.47 0.000662178
	+---------------- Step 1210000 ----- CPU = 4016.6558 (sec) ----------------
	+TotEng = -3364.2416 KinEng = 625.1513 Temp = 288.6128
	+PotEng = -3989.3929 E_bond = 1.0165 E_angle = 2.4118
	+E_dihed = 0.1444 E_impro = 0.0000 E_vdwl = 758.9397
	+E_coul = 14760.5767 E_long = -19512.4820 Press = -239.7055
	+Volume = 11008.1937
	+SHAKE stats (type/ave/delta) on step 1215000
	+ 2 1.08983 2.39807e-07
	+ 4 0.944849 0
	+ 5 0.999841 5.0137e-06
	+ 6 109.47 0.000436183
	+---------------- Step 1215000 ----- CPU = 4033.6234 (sec) ----------------
	+TotEng = -3408.1003 KinEng = 657.8813 Temp = 303.7232
	+PotEng = -4065.9816 E_bond = 0.6003 E_angle = 2.9213
	+E_dihed = 1.1005 E_impro = 0.0000 E_vdwl = 729.6357
	+E_coul = 14712.1585 E_long = -19512.3980 Press = -1390.3027
	+Volume = 11051.8268
	+SHAKE stats (type/ave/delta) on step 1220000
	+ 2 1.09003 1.83882e-06
	+ 4 0.945024 0
	+ 5 1.00003 1.06825e-05
	+ 6 109.47 0.00117741
	+---------------- Step 1220000 ----- CPU = 4050.6162 (sec) ----------------
	+TotEng = -3328.7190 KinEng = 683.9196 Temp = 315.7443
	+PotEng = -4012.6386 E_bond = 0.2421 E_angle = 1.7851
	+E_dihed = 0.2643 E_impro = 0.0000 E_vdwl = 772.6352
	+E_coul = 14724.5487 E_long = -19512.1141 Press = 285.2872
	+Volume = 10856.8285
	+SHAKE stats (type/ave/delta) on step 1225000
	+ 2 1.08993 1.168e-06
	+ 4 0.944943 0
	+ 5 0.999941 5.14157e-06
	+ 6 109.47 0.000586277
	+---------------- Step 1225000 ----- CPU = 4067.5323 (sec) ----------------
	+TotEng = -3305.1207 KinEng = 665.0008 Temp = 307.0101
	+PotEng = -3970.1215 E_bond = 0.8073 E_angle = 3.2496
	+E_dihed = 0.8047 E_impro = 0.0000 E_vdwl = 715.2011
	+E_coul = 14824.3346 E_long = -19514.5188 Press = -878.0762
	+Volume = 10967.0153
	+SHAKE stats (type/ave/delta) on step 1230000
	+ 2 1.0899 5.26142e-07
	+ 4 0.944912 0
	+ 5 0.999908 4.20872e-06
	+ 6 109.47 0.000425138
	+---------------- Step 1230000 ----- CPU = 4084.7170 (sec) ----------------
	+TotEng = -3352.9715 KinEng = 655.9245 Temp = 302.8198
	+PotEng = -4008.8959 E_bond = 0.1280 E_angle = 4.6325
	+E_dihed = 0.3735 E_impro = 0.0000 E_vdwl = 783.6233
	+E_coul = 14713.8541 E_long = -19511.5073 Press = 392.2416
	+Volume = 10901.1386
	+SHAKE stats (type/ave/delta) on step 1235000
	+ 2 1.09007 1.09587e-06
	+ 4 0.94506 1.22125e-15
	+ 5 1.00006 6.34984e-06
	+ 6 109.47 0.00055815
	+---------------- Step 1235000 ----- CPU = 4101.8286 (sec) ----------------
	+TotEng = -3375.5771 KinEng = 638.6807 Temp = 294.8589
	+PotEng = -4014.2578 E_bond = 0.9128 E_angle = 2.4461
	+E_dihed = 0.1050 E_impro = 0.0000 E_vdwl = 746.4149
	+E_coul = 14745.2348 E_long = -19509.3714 Press = -753.5233
	+Volume = 10922.3051
	+SHAKE stats (type/ave/delta) on step 1240000
	+ 2 1.09008 5.31575e-06
	+ 4 0.945068 0
	+ 5 1.00007 9.03351e-06
	+ 6 109.47 0.000771018
	+---------------- Step 1240000 ----- CPU = 4118.8085 (sec) ----------------
	+TotEng = -3307.3720 KinEng = 673.3710 Temp = 310.8744
	+PotEng = -3980.7430 E_bond = 0.5832 E_angle = 1.3126
	+E_dihed = 0.0459 E_impro = 0.0000 E_vdwl = 812.4842
	+E_coul = 14713.9100 E_long = -19509.0790 Press = 940.8002
	+Volume = 11038.6618
	+SHAKE stats (type/ave/delta) on step 1245000
	+ 2 1.09005 2.22863e-06
	+ 4 0.945041 0
	+ 5 1.00004 1.08672e-05
	+ 6 109.47 0.000607471
	+---------------- Step 1245000 ----- CPU = 4135.3744 (sec) ----------------
	+TotEng = -3329.2929 KinEng = 650.1761 Temp = 300.1660
	+PotEng = -3979.4690 E_bond = 0.1792 E_angle = 2.9720
	+E_dihed = 1.2032 E_impro = 0.0000 E_vdwl = 782.8168
	+E_coul = 14745.3584 E_long = -19511.9986 Press = 357.8996
	+Volume = 11034.5208
	+SHAKE stats (type/ave/delta) on step 1250000
	+ 2 1.09003 1.75233e-06
	+ 4 0.945026 0
	+ 5 1.00003 1.87382e-05
	+ 6 109.47 0.00240497
	+---------------- Step 1250000 ----- CPU = 4151.6819 (sec) ----------------
	+TotEng = -3377.1064 KinEng = 642.1419 Temp = 296.4568
	+PotEng = -4019.2483 E_bond = 0.2348 E_angle = 2.6435
	+E_dihed = 0.0900 E_impro = 0.0000 E_vdwl = 805.1487
	+E_coul = 14686.0317 E_long = -19513.3970 Press = 397.5666
	+Volume = 11006.9292
	+SHAKE stats (type/ave/delta) on step 1255000
	+ 2 1.09014 3.96723e-08
	+ 4 0.945124 0
	+ 5 1.00013 3.76994e-06
	+ 6 109.47 0.000346836
	+---------------- Step 1255000 ----- CPU = 4166.5620 (sec) ----------------
	+TotEng = -3330.0573 KinEng = 650.1238 Temp = 300.1418
	+PotEng = -3980.1811 E_bond = 0.9421 E_angle = 2.8057
	+E_dihed = 1.9481 E_impro = 0.0000 E_vdwl = 794.8077
	+E_coul = 14729.4919 E_long = -19510.1766 Press = 369.7460
	+Volume = 11173.8471
	+SHAKE stats (type/ave/delta) on step 1260000
	+ 2 1.08992 2.19627e-06
	+ 4 0.944927 0
	+ 5 0.999925 7.15442e-06
	+ 6 109.47 0.000713246
	+---------------- Step 1260000 ----- CPU = 4181.6751 (sec) ----------------
	+TotEng = -3340.0391 KinEng = 656.3663 Temp = 303.0238
	+PotEng = -3996.4055 E_bond = 0.3397 E_angle = 4.7720
	+E_dihed = 0.7802 E_impro = 0.0000 E_vdwl = 799.5178
	+E_coul = 14712.6268 E_long = -19514.4420 Press = 858.6152
	+Volume = 10824.5699
	+SHAKE stats (type/ave/delta) on step 1265000
	+ 2 1.09001 6.50018e-07
	+ 4 0.945006 0
	+ 5 1.00001 8.16393e-06
	+ 6 109.47 0.000631302
	+---------------- Step 1265000 ----- CPU = 4196.9885 (sec) ----------------
	+TotEng = -3317.4314 KinEng = 692.5194 Temp = 319.7145
	+PotEng = -4009.9507 E_bond = 0.0599 E_angle = 5.8964
	+E_dihed = 1.5204 E_impro = 0.0000 E_vdwl = 696.2283
	+E_coul = 14797.1459 E_long = -19510.8016 Press = -1180.5719
	+Volume = 10843.3225
	+SHAKE stats (type/ave/delta) on step 1270000
	+ 2 1.09005 3.32452e-06
	+ 4 0.945041 0
	+ 5 1.00004 1.23018e-05
	+ 6 109.47 0.00132588
	+---------------- Step 1270000 ----- CPU = 4212.2533 (sec) ----------------
	+TotEng = -3354.0268 KinEng = 644.7746 Temp = 297.6723
	+PotEng = -3998.8014 E_bond = 0.2350 E_angle = 3.7200
	+E_dihed = 0.1696 E_impro = 0.0000 E_vdwl = 795.9048
	+E_coul = 14713.7330 E_long = -19512.5638 Press = 755.5971
	+Volume = 10779.9053
	+SHAKE stats (type/ave/delta) on step 1275000
	+ 2 1.09012 1.22915e-06
	+ 4 0.945106 0
	+ 5 1.00011 4.27305e-06
	+ 6 109.47 0.000381594
	+---------------- Step 1275000 ----- CPU = 4227.4729 (sec) ----------------
	+TotEng = -3339.5825 KinEng = 663.3894 Temp = 306.2662
	+PotEng = -4002.9719 E_bond = 0.2896 E_angle = 1.4150
	+E_dihed = 0.1048 E_impro = 0.0000 E_vdwl = 762.9918
	+E_coul = 14744.6096 E_long = -19512.3827 Press = 51.3486
	+Volume = 10876.8331
	+SHAKE stats (type/ave/delta) on step 1280000
	+ 2 1.08993 1.10275e-07
	+ 4 0.944938 0
	+ 5 0.999935 3.61685e-06
	+ 6 109.47 0.000349043
	+---------------- Step 1280000 ----- CPU = 4244.5302 (sec) ----------------
	+TotEng = -3327.3115 KinEng = 639.4149 Temp = 295.1979
	+PotEng = -3966.7264 E_bond = 0.8477 E_angle = 4.1561
	+E_dihed = 0.2279 E_impro = 0.0000 E_vdwl = 727.7035
	+E_coul = 14809.3814 E_long = -19509.0429 Press = -539.7441
	+Volume = 10932.8841
	+SHAKE stats (type/ave/delta) on step 1285000
	+ 2 1.08998 1.33599e-07
	+ 4 0.94498 0
	+ 5 0.999979 3.53295e-06
	+ 6 109.47 0.000381119
	+---------------- Step 1285000 ----- CPU = 4261.8270 (sec) ----------------
	+TotEng = -3309.7965 KinEng = 681.8449 Temp = 314.7865
	+PotEng = -3991.6414 E_bond = 0.4160 E_angle = 3.3326
	+E_dihed = 0.3573 E_impro = 0.0000 E_vdwl = 699.4438
	+E_coul = 14815.9830 E_long = -19511.1742 Press = -1412.7923
	+Volume = 11013.2291
	+SHAKE stats (type/ave/delta) on step 1290000
	+ 2 1.09007 5.1326e-07
	+ 4 0.94506 0
	+ 5 1.00006 8.5538e-06
	+ 6 109.47 0.000485333
	+---------------- Step 1290000 ----- CPU = 4279.0419 (sec) ----------------
	+TotEng = -3286.5769 KinEng = 651.0955 Temp = 300.5905
	+PotEng = -3937.6724 E_bond = 0.5045 E_angle = 2.5481
	+E_dihed = 1.2859 E_impro = 0.0000 E_vdwl = 744.1147
	+E_coul = 14825.3852 E_long = -19511.5109 Press = -115.0227
	+Volume = 11103.2531
	+SHAKE stats (type/ave/delta) on step 1295000
	+ 2 1.08984 9.5923e-07
	+ 4 0.94486 0
	+ 5 0.999851 4.201e-06
	+ 6 109.47 0.000424283
	+---------------- Step 1295000 ----- CPU = 4295.9445 (sec) ----------------
	+TotEng = -3360.6946 KinEng = 607.9673 Temp = 280.6795
	+PotEng = -3968.6618 E_bond = 0.0711 E_angle = 2.1179
	+E_dihed = 1.3436 E_impro = 0.0000 E_vdwl = 782.3572
	+E_coul = 14757.2147 E_long = -19511.7664 Press = 237.2891
	+Volume = 10939.0622
	+SHAKE stats (type/ave/delta) on step 1300000
	+ 2 1.09 8.10765e-08
	+ 4 0.945 0
	+ 5 1 3.46997e-06
	+ 6 109.47 0.000328789
	+---------------- Step 1300000 ----- CPU = 4313.0608 (sec) ----------------
	+TotEng = -3292.9692 KinEng = 652.6199 Temp = 301.2942
	+PotEng = -3945.5891 E_bond = 0.0114 E_angle = 4.0290
	+E_dihed = 0.3009 E_impro = 0.0000 E_vdwl = 711.2669
	+E_coul = 14847.0658 E_long = -19508.2631 Press = -937.9886
	+Volume = 11111.8658
	+SHAKE stats (type/ave/delta) on step 1305000
	+ 2 1.08992 1.99337e-07
	+ 4 0.944929 1.55431e-15
	+ 5 0.999925 4.63987e-06
	+ 6 109.47 0.000447061
	+---------------- Step 1305000 ----- CPU = 4330.3516 (sec) ----------------
	+TotEng = -3329.5120 KinEng = 639.3403 Temp = 295.1634
	+PotEng = -3968.8523 E_bond = 0.5207 E_angle = 3.2695
	+E_dihed = 0.0771 E_impro = 0.0000 E_vdwl = 773.8483
	+E_coul = 14766.5800 E_long = -19513.1478 Press = -62.8292
	+Volume = 11190.0635
	+SHAKE stats (type/ave/delta) on step 1310000
	+ 2 1.08996 2.7475e-07
	+ 4 0.944966 0
	+ 5 0.999964 4.62268e-06
	+ 6 109.47 0.0003615
	+---------------- Step 1310000 ----- CPU = 4347.7385 (sec) ----------------
	+TotEng = -3345.9710 KinEng = 635.8105 Temp = 293.5338
	+PotEng = -3981.7815 E_bond = 0.0958 E_angle = 6.7976
	+E_dihed = 0.1157 E_impro = 0.0000 E_vdwl = 792.7906
	+E_coul = 14731.6454 E_long = -19513.2265 Press = 538.5291
	+Volume = 11018.6303
	+SHAKE stats (type/ave/delta) on step 1315000
	+ 2 1.08994 8.09638e-07
	+ 4 0.944946 0
	+ 5 0.999944 4.06715e-06
	+ 6 109.47 0.000408182
	+---------------- Step 1315000 ----- CPU = 4364.7805 (sec) ----------------
	+TotEng = -3249.2563 KinEng = 667.4977 Temp = 308.1628
	+PotEng = -3916.7540 E_bond = 0.2753 E_angle = 5.4248
	+E_dihed = 0.1912 E_impro = 0.0000 E_vdwl = 743.4788
	+E_coul = 14845.3627 E_long = -19511.4869 Press = 398.7626
	+Volume = 10941.3865
	+SHAKE stats (type/ave/delta) on step 1320000
	+ 2 1.09 2.49049e-07
	+ 4 0.945002 0
	+ 5 1 4.61368e-06
	+ 6 109.47 0.000476868
	+---------------- Step 1320000 ----- CPU = 4381.5448 (sec) ----------------
	+TotEng = -3341.9017 KinEng = 639.8268 Temp = 295.3880
	+PotEng = -3981.7285 E_bond = 1.4238 E_angle = 4.5686
	+E_dihed = 1.5789 E_impro = 0.0000 E_vdwl = 703.0048
	+E_coul = 14820.1874 E_long = -19512.4919 Press = -1583.4236
	+Volume = 11164.2960
	+SHAKE stats (type/ave/delta) on step 1325000
	+ 2 1.08996 1.64601e-06
	+ 4 0.944969 0
	+ 5 0.999969 1.19193e-05
	+ 6 109.47 0.000934042
	+---------------- Step 1325000 ----- CPU = 4398.0755 (sec) ----------------
	+TotEng = -3312.6059 KinEng = 680.6177 Temp = 314.2199
	+PotEng = -3993.2236 E_bond = 0.5983 E_angle = 3.6581
	+E_dihed = 1.3102 E_impro = 0.0000 E_vdwl = 810.0835
	+E_coul = 14702.6151 E_long = -19511.4888 Press = 542.9704
	+Volume = 11001.0002
	+SHAKE stats (type/ave/delta) on step 1330000
	+ 2 1.09009 2.15071e-06
	+ 4 0.945078 0
	+ 5 1.00008 6.44079e-06
	+ 6 109.47 0.000484171
	+---------------- Step 1330000 ----- CPU = 4414.7991 (sec) ----------------
	+TotEng = -3320.0241 KinEng = 678.9788 Temp = 313.4633
	+PotEng = -3999.0028 E_bond = 0.4529 E_angle = 1.6625
	+E_dihed = 0.0884 E_impro = 0.0000 E_vdwl = 785.8691
	+E_coul = 14725.7948 E_long = -19512.8705 Press = 497.8118
	+Volume = 10810.0197
	+SHAKE stats (type/ave/delta) on step 1335000
	+ 2 1.09002 5.11293e-07
	+ 4 0.945017 0
	+ 5 1.00002 7.00015e-06
	+ 6 109.47 0.000701367
	+---------------- Step 1335000 ----- CPU = 4431.5764 (sec) ----------------
	+TotEng = -3346.6344 KinEng = 628.6727 Temp = 290.2385
	+PotEng = -3975.3071 E_bond = 0.5108 E_angle = 4.2151
	+E_dihed = 1.5910 E_impro = 0.0000 E_vdwl = 765.2717
	+E_coul = 14766.7463 E_long = -19513.6421 Press = -187.2133
	+Volume = 11058.6043
	+SHAKE stats (type/ave/delta) on step 1340000
	+ 2 1.09013 2.01836e-07
	+ 4 0.945115 0
	+ 5 1.00012 4.20579e-06
	+ 6 109.47 0.000384135
	+---------------- Step 1340000 ----- CPU = 4447.9709 (sec) ----------------
	+TotEng = -3379.6473 KinEng = 667.1140 Temp = 307.9857
	+PotEng = -4046.7613 E_bond = 0.5782 E_angle = 5.1320
	+E_dihed = 0.3365 E_impro = 0.0000 E_vdwl = 746.0514
	+E_coul = 14713.8993 E_long = -19512.7587 Press = -1040.7709
	+Volume = 11032.1502
	+SHAKE stats (type/ave/delta) on step 1345000
	+ 2 1.09007 1.28196e-06
	+ 4 0.945057 0
	+ 5 1.00006 1.67316e-05
	+ 6 109.47 0.00133545
	+---------------- Step 1345000 ----- CPU = 4465.2698 (sec) ----------------
	+TotEng = -3343.7795 KinEng = 648.6506 Temp = 299.4617
	+PotEng = -3992.4301 E_bond = 0.1684 E_angle = 1.6593
	+E_dihed = 0.4351 E_impro = 0.0000 E_vdwl = 737.0015
	+E_coul = 14778.8537 E_long = -19510.5481 Press = -648.6633
	+Volume = 11012.2338
	+SHAKE stats (type/ave/delta) on step 1350000
	+ 2 1.08994 1.49856e-06
	+ 4 0.944946 0
	+ 5 0.999943 7.90197e-06
	+ 6 109.47 0.000648912
	+---------------- Step 1350000 ----- CPU = 4481.8588 (sec) ----------------
	+TotEng = -3335.5277 KinEng = 656.5740 Temp = 303.1197
	+PotEng = -3992.1016 E_bond = 0.4678 E_angle = 3.2575
	+E_dihed = 0.6200 E_impro = 0.0000 E_vdwl = 804.2716
	+E_coul = 14711.4991 E_long = -19512.2175 Press = 887.8891
	+Volume = 10938.6673
	+SHAKE stats (type/ave/delta) on step 1355000
	+ 2 1.08988 1.26019e-07
	+ 4 0.944895 0
	+ 5 0.99989 4.2558e-06
	+ 6 109.47 0.000375147
	+---------------- Step 1355000 ----- CPU = 4498.5783 (sec) ----------------
	+TotEng = -3274.7270 KinEng = 645.3893 Temp = 297.9560
	+PotEng = -3920.1163 E_bond = 0.5614 E_angle = 1.7896
	+E_dihed = 1.1020 E_impro = 0.0000 E_vdwl = 762.4661
	+E_coul = 14826.1755 E_long = -19512.2109 Press = 475.7372
	+Volume = 10999.0791
	+SHAKE stats (type/ave/delta) on step 1360000
	+ 2 1.09002 2.07039e-06
	+ 4 0.945014 0
	+ 5 1.00002 5.22601e-06
	+ 6 109.47 0.000569496
	+---------------- Step 1360000 ----- CPU = 4515.5054 (sec) ----------------
	+TotEng = -3336.4621 KinEng = 630.7791 Temp = 291.2110
	+PotEng = -3967.2412 E_bond = 0.5600 E_angle = 2.6657
	+E_dihed = 0.6278 E_impro = 0.0000 E_vdwl = 750.9996
	+E_coul = 14790.6575 E_long = -19512.7517 Press = -529.0266
	+Volume = 11257.8501
	+SHAKE stats (type/ave/delta) on step 1365000
	+ 2 1.08991 2.37986e-06
	+ 4 0.944919 0
	+ 5 0.999916 6.11161e-06
	+ 6 109.47 0.000629377
	+---------------- Step 1365000 ----- CPU = 4532.4707 (sec) ----------------
	+TotEng = -3371.2948 KinEng = 640.6440 Temp = 295.7653
	+PotEng = -4011.9389 E_bond = 0.2083 E_angle = 2.2509
	+E_dihed = 0.6433 E_impro = 0.0000 E_vdwl = 771.5768
	+E_coul = 14724.9144 E_long = -19511.5326 Press = -163.9446
	+Volume = 11037.3395
	+SHAKE stats (type/ave/delta) on step 1370000
	+ 2 1.09004 2.09123e-07
	+ 4 0.945033 0
	+ 5 1.00004 3.72823e-06
	+ 6 109.47 0.000395174
	+---------------- Step 1370000 ----- CPU = 4549.3568 (sec) ----------------
	+TotEng = -3371.1083 KinEng = 637.4177 Temp = 294.2758
	+PotEng = -4008.5260 E_bond = 0.5209 E_angle = 2.5176
	+E_dihed = 1.7553 E_impro = 0.0000 E_vdwl = 787.5859
	+E_coul = 14709.7804 E_long = -19510.6861 Press = 473.6130
	+Volume = 10909.3442
	+SHAKE stats (type/ave/delta) on step 1375000
	+ 2 1.08993 2.94153e-06
	+ 4 0.94494 0
	+ 5 0.999938 1.03332e-05
	+ 6 109.47 0.00128791
	+---------------- Step 1375000 ----- CPU = 4566.1073 (sec) ----------------
	+TotEng = -3376.3117 KinEng = 627.3979 Temp = 289.6500
	+PotEng = -4003.7095 E_bond = 1.0980 E_angle = 2.8043
	+E_dihed = 2.1035 E_impro = 0.0000 E_vdwl = 724.4394
	+E_coul = 14777.4704 E_long = -19511.6251 Press = -573.2851
	+Volume = 10849.4711
	+SHAKE stats (type/ave/delta) on step 1380000
	+ 2 1.09002 1.07135e-06
	+ 4 0.945018 0
	+ 5 1.00002 8.43701e-06
	+ 6 109.47 0.000660947
	+---------------- Step 1380000 ----- CPU = 4581.5782 (sec) ----------------
	+TotEng = -3305.0042 KinEng = 664.6208 Temp = 306.8346
	+PotEng = -3969.6249 E_bond = 0.2277 E_angle = 3.5079
	+E_dihed = 1.9744 E_impro = 0.0000 E_vdwl = 798.6114
	+E_coul = 14739.7758 E_long = -19513.7221 Press = 633.0909
	+Volume = 11138.7893
	+SHAKE stats (type/ave/delta) on step 1385000
	+ 2 1.09011 1.81331e-08
	+ 4 0.945095 0
	+ 5 1.0001 3.51298e-06
	+ 6 109.47 0.000352294
	+---------------- Step 1385000 ----- CPU = 4597.6372 (sec) ----------------
	+TotEng = -3336.5212 KinEng = 655.6242 Temp = 302.6812
	+PotEng = -3992.1453 E_bond = 0.1235 E_angle = 4.9787
	+E_dihed = 0.4289 E_impro = 0.0000 E_vdwl = 722.7586
	+E_coul = 14791.9395 E_long = -19512.3745 Press = -976.7929
	+Volume = 11060.4769
	+SHAKE stats (type/ave/delta) on step 1390000
	+ 2 1.08994 5.10765e-07
	+ 4 0.94495 0
	+ 5 0.999948 4.40646e-06
	+ 6 109.47 0.00037591
	+---------------- Step 1390000 ----- CPU = 4613.3327 (sec) ----------------
	+TotEng = -3360.9543 KinEng = 637.1477 Temp = 294.1512
	+PotEng = -3998.1020 E_bond = 1.1549 E_angle = 3.1026
	+E_dihed = 0.5695 E_impro = 0.0000 E_vdwl = 845.1154
	+E_coul = 14663.3461 E_long = -19511.3905 Press = 1001.8318
	+Volume = 11140.8267
	+SHAKE stats (type/ave/delta) on step 1395000
	+ 2 1.09004 1.0946e-06
	+ 4 0.945035 0
	+ 5 1.00004 5.15001e-06
	+ 6 109.47 0.000470357
	+---------------- Step 1395000 ----- CPU = 4629.4712 (sec) ----------------
	+TotEng = -3419.0157 KinEng = 617.7439 Temp = 285.1931
	+PotEng = -4036.7597 E_bond = 2.0720 E_angle = 3.3480
	+E_dihed = 0.6107 E_impro = 0.0000 E_vdwl = 805.6505
	+E_coul = 14658.9929 E_long = -19507.4339 Press = 34.8216
	+Volume = 11276.8955
	+SHAKE stats (type/ave/delta) on step 1400000
	+ 2 1.08997 2.28824e-06
	+ 4 0.944976 0
	+ 5 0.999974 8.33078e-06
	+ 6 109.47 0.000972715
	+---------------- Step 1400000 ----- CPU = 4644.8923 (sec) ----------------
	+TotEng = -3363.0783 KinEng = 640.6159 Temp = 295.7523
	+PotEng = -4003.6942 E_bond = 0.1921 E_angle = 6.4768
	+E_dihed = 0.4797 E_impro = 0.0000 E_vdwl = 821.9320
	+E_coul = 14679.4333 E_long = -19512.2081 Press = 1241.4700
	+Volume = 10854.3208
	+SHAKE stats (type/ave/delta) on step 1405000
	+ 2 1.08997 1.04288e-06
	+ 4 0.94497 0
	+ 5 0.999969 4.28725e-06
	+ 6 109.47 0.000412047
	+---------------- Step 1405000 ----- CPU = 4661.2498 (sec) ----------------
	+TotEng = -3315.5194 KinEng = 684.1495 Temp = 315.8504
	+PotEng = -3999.6689 E_bond = 0.3572 E_angle = 4.6211
	+E_dihed = 1.3301 E_impro = 0.0000 E_vdwl = 798.0987
	+E_coul = 14707.4291 E_long = -19511.5052 Press = 859.0172
	+Volume = 10826.2554
	+SHAKE stats (type/ave/delta) on step 1410000
	+ 2 1.09003 2.00879e-06
	+ 4 0.945026 0
	+ 5 1.00003 4.59575e-06
	+ 6 109.47 0.000519838
	+---------------- Step 1410000 ----- CPU = 4678.3209 (sec) ----------------
	+TotEng = -3404.7531 KinEng = 642.6307 Temp = 296.6825
	+PotEng = -4047.3838 E_bond = 0.4631 E_angle = 3.1914
	+E_dihed = 0.2133 E_impro = 0.0000 E_vdwl = 794.9710
	+E_coul = 14666.2760 E_long = -19512.4986 Press = 100.5795
	+Volume = 10968.4983
	+SHAKE stats (type/ave/delta) on step 1415000
	+ 2 1.08999 1.64442e-06
	+ 4 0.944993 0
	+ 5 0.999993 5.80841e-06
	+ 6 109.47 0.00038092
	+---------------- Step 1415000 ----- CPU = 4695.4253 (sec) ----------------
	+TotEng = -3345.7258 KinEng = 632.4381 Temp = 291.9769
	+PotEng = -3978.1639 E_bond = 1.0650 E_angle = 2.9360
	+E_dihed = 1.5773 E_impro = 0.0000 E_vdwl = 685.8524
	+E_coul = 14841.6432 E_long = -19511.2378 Press = -1706.1382
	+Volume = 11079.7242
	+SHAKE stats (type/ave/delta) on step 1420000
	+ 2 1.09001 5.50219e-07
	+ 4 0.945009 0
	+ 5 1.00001 4.98462e-06
	+ 6 109.47 0.000451165
	+---------------- Step 1420000 ----- CPU = 4712.6024 (sec) ----------------
	+TotEng = -3344.9999 KinEng = 647.7443 Temp = 299.0433
	+PotEng = -3992.7442 E_bond = 0.0642 E_angle = 4.6223
	+E_dihed = 0.2127 E_impro = 0.0000 E_vdwl = 753.9884
	+E_coul = 14758.5738 E_long = -19510.2056 Press = -289.0799
	+Volume = 11004.3737
	+SHAKE stats (type/ave/delta) on step 1425000
	+ 2 1.09003 1.80726e-06
	+ 4 0.945025 0
	+ 5 1.00003 6.13671e-06
	+ 6 109.47 0.000527727
	+---------------- Step 1425000 ----- CPU = 4729.7382 (sec) ----------------
	+TotEng = -3398.5093 KinEng = 620.2411 Temp = 286.3459
	+PotEng = -4018.7505 E_bond = 0.0324 E_angle = 2.8965
	+E_dihed = 0.3318 E_impro = 0.0000 E_vdwl = 770.5055
	+E_coul = 14718.5696 E_long = -19511.0862 Press = -561.3880
	+Volume = 11186.0265
	+SHAKE stats (type/ave/delta) on step 1430000
	+ 2 1.09003 8.6165e-07
	+ 4 0.945029 7.77156e-16
	+ 5 1.00003 5.7192e-06
	+ 6 109.47 0.000526035
	+---------------- Step 1430000 ----- CPU = 4746.8009 (sec) ----------------
	+TotEng = -3356.6903 KinEng = 669.6625 Temp = 309.1622
	+PotEng = -4026.3527 E_bond = 0.0916 E_angle = 2.4124
	+E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 732.1952
	+E_coul = 14748.5595 E_long = -19509.8988 Press = -595.0717
	+Volume = 10785.5005
	+SHAKE stats (type/ave/delta) on step 1435000
	+ 2 1.09 1.42764e-06
	+ 4 0.944999 0
	+ 5 0.999999 6.64548e-06
	+ 6 109.47 0.000503661
	+---------------- Step 1435000 ----- CPU = 4763.6879 (sec) ----------------
	+TotEng = -3345.4282 KinEng = 670.1845 Temp = 309.4032
	+PotEng = -4015.6127 E_bond = 0.0599 E_angle = 3.5726
	+E_dihed = 1.4346 E_impro = 0.0000 E_vdwl = 760.5222
	+E_coul = 14729.8810 E_long = -19511.0831 Press = -600.7473
	+Volume = 11189.1967
	+SHAKE stats (type/ave/delta) on step 1440000
	+ 2 1.09004 3.7609e-06
	+ 4 0.945031 0
	+ 5 1.00003 1.47746e-05
	+ 6 109.47 0.001204
	+---------------- Step 1440000 ----- CPU = 4780.8780 (sec) ----------------
	+TotEng = -3341.7076 KinEng = 656.7635 Temp = 303.2072
	+PotEng = -3998.4711 E_bond = 0.1697 E_angle = 4.2483
	+E_dihed = 0.1342 E_impro = 0.0000 E_vdwl = 771.6964
	+E_coul = 14735.6977 E_long = -19510.4174 Press = -191.5527
	+Volume = 11119.0557
	+SHAKE stats (type/ave/delta) on step 1445000
	+ 2 1.08999 1.07887e-06
	+ 4 0.944994 0
	+ 5 0.999994 5.31636e-06
	+ 6 109.47 0.000479929
	+---------------- Step 1445000 ----- CPU = 4798.0940 (sec) ----------------
	+TotEng = -3371.1122 KinEng = 665.2115 Temp = 307.1074
	+PotEng = -4036.3237 E_bond = 0.3103 E_angle = 4.5777
	+E_dihed = 0.9364 E_impro = 0.0000 E_vdwl = 762.2858
	+E_coul = 14708.5166 E_long = -19512.9506 Press = -828.3593
	+Volume = 11248.2110
	+SHAKE stats (type/ave/delta) on step 1450000
	+ 2 1.09 2.67007e-06
	+ 4 0.945005 0
	+ 5 1.00001 6.90451e-06
	+ 6 109.47 0.000819737
	+---------------- Step 1450000 ----- CPU = 4815.4791 (sec) ----------------
	+TotEng = -3308.0790 KinEng = 665.5100 Temp = 307.2452
	+PotEng = -3973.5891 E_bond = 0.3670 E_angle = 4.5005
	+E_dihed = 0.3938 E_impro = 0.0000 E_vdwl = 764.8526
	+E_coul = 14766.5780 E_long = -19510.2810 Press = 533.9428
	+Volume = 10839.2006
	+SHAKE stats (type/ave/delta) on step 1455000
	+ 2 1.09003 5.61628e-07
	+ 4 0.945028 0
	+ 5 1.00003 5.76872e-06
	+ 6 109.47 0.000836016
	+---------------- Step 1455000 ----- CPU = 4832.8040 (sec) ----------------
	+TotEng = -3297.2017 KinEng = 653.9874 Temp = 301.9255
	+PotEng = -3951.1890 E_bond = 0.6270 E_angle = 3.4857
	+E_dihed = 0.3373 E_impro = 0.0000 E_vdwl = 792.5570
	+E_coul = 14763.6925 E_long = -19511.8885 Press = 951.0951
	+Volume = 10953.7259
	+SHAKE stats (type/ave/delta) on step 1460000
	+ 2 1.08993 2.94603e-07
	+ 4 0.944936 0
	+ 5 0.999933 6.06437e-06
	+ 6 109.47 0.000530265
	+---------------- Step 1460000 ----- CPU = 4849.6527 (sec) ----------------
	+TotEng = -3331.7842 KinEng = 661.7823 Temp = 305.5242
	+PotEng = -3993.5664 E_bond = 0.6018 E_angle = 5.2940
	+E_dihed = 0.8517 E_impro = 0.0000 E_vdwl = 735.2476
	+E_coul = 14774.7236 E_long = -19510.2851 Press = -562.3979
	+Volume = 10970.4133
	+SHAKE stats (type/ave/delta) on step 1465000
	+ 2 1.09004 3.18131e-06
	+ 4 0.945036 0
	+ 5 1.00004 1.80921e-05
	+ 6 109.47 0.00120323
	+---------------- Step 1465000 ----- CPU = 4867.3160 (sec) ----------------
	+TotEng = -3298.3576 KinEng = 668.0210 Temp = 308.4044
	+PotEng = -3966.3786 E_bond = 0.4990 E_angle = 2.6659
	+E_dihed = 0.0362 E_impro = 0.0000 E_vdwl = 707.4518
	+E_coul = 14835.8719 E_long = -19512.9033 Press = -435.1963
	+Volume = 10795.1483
	+SHAKE stats (type/ave/delta) on step 1470000
	+ 2 1.09004 2.53524e-07
	+ 4 0.945034 0
	+ 5 1.00004 4.38356e-06
	+ 6 109.47 0.00035154
	+---------------- Step 1470000 ----- CPU = 4884.6512 (sec) ----------------
	+TotEng = -3364.9706 KinEng = 678.2042 Temp = 313.1057
	+PotEng = -4043.1749 E_bond = 0.1380 E_angle = 3.3396
	+E_dihed = 3.6290 E_impro = 0.0000 E_vdwl = 785.3865
	+E_coul = 14676.1706 E_long = -19511.8387 Press = 23.5872
	+Volume = 10886.5849
	+SHAKE stats (type/ave/delta) on step 1475000
	+ 2 1.08999 1.77067e-06
	+ 4 0.944989 0
	+ 5 0.99999 8.82264e-06
	+ 6 109.47 0.000814072
	+---------------- Step 1475000 ----- CPU = 4902.0756 (sec) ----------------
	+TotEng = -3330.0737 KinEng = 661.5195 Temp = 305.4029
	+PotEng = -3991.5932 E_bond = 1.3434 E_angle = 4.5130
	+E_dihed = 1.0185 E_impro = 0.0000 E_vdwl = 776.5688
	+E_coul = 14735.4676 E_long = -19510.5045 Press = 354.3796
	+Volume = 11018.4910
	+SHAKE stats (type/ave/delta) on step 1480000
	+ 2 1.09002 2.23011e-06
	+ 4 0.945016 0
	+ 5 1.00002 1.10681e-05
	+ 6 109.47 0.00106556
	+---------------- Step 1480000 ----- CPU = 4919.1346 (sec) ----------------
	+TotEng = -3387.1743 KinEng = 644.1622 Temp = 297.3896
	+PotEng = -4031.3365 E_bond = 0.5999 E_angle = 4.7436
	+E_dihed = 0.1400 E_impro = 0.0000 E_vdwl = 766.0203
	+E_coul = 14706.2320 E_long = -19509.0722 Press = -100.0568
	+Volume = 10844.5646
	+SHAKE stats (type/ave/delta) on step 1485000
	+ 2 1.09004 3.32366e-06
	+ 4 0.945036 0
	+ 5 1.00004 8.15329e-06
	+ 6 109.47 0.000672061
	+---------------- Step 1485000 ----- CPU = 4936.2411 (sec) ----------------
	+TotEng = -3347.3696 KinEng = 652.9891 Temp = 301.4647
	+PotEng = -4000.3587 E_bond = 0.5612 E_angle = 3.6763
	+E_dihed = 0.7914 E_impro = 0.0000 E_vdwl = 800.8070
	+E_coul = 14705.1478 E_long = -19511.3424 Press = 711.9240
	+Volume = 10890.2181
	+SHAKE stats (type/ave/delta) on step 1490000
	+ 2 1.09008 1.10374e-06
	+ 4 0.945069 0
	+ 5 1.00007 8.40975e-06
	+ 6 109.47 0.000710973
	+---------------- Step 1490000 ----- CPU = 4953.6271 (sec) ----------------
	+TotEng = -3330.0096 KinEng = 673.4195 Temp = 310.8967
	+PotEng = -4003.4291 E_bond = 0.7807 E_angle = 5.7890
	+E_dihed = 1.2407 E_impro = 0.0000 E_vdwl = 717.7929
	+E_coul = 14782.8979 E_long = -19511.9303 Press = -1124.5857
	+Volume = 11019.9101
	+SHAKE stats (type/ave/delta) on step 1495000
	+ 2 1.09 1.27613e-06
	+ 4 0.945004 0
	+ 5 1 8.03862e-06
	+ 6 109.47 0.000478975
	+---------------- Step 1495000 ----- CPU = 4971.0772 (sec) ----------------
	+TotEng = -3340.4628 KinEng = 689.0498 Temp = 318.1127
	+PotEng = -4029.5126 E_bond = 1.4426 E_angle = 1.7661
	+E_dihed = 0.4919 E_impro = 0.0000 E_vdwl = 807.7765
	+E_coul = 14669.8743 E_long = -19510.8641 Press = 705.7548
	+Volume = 10785.2964
	+SHAKE stats (type/ave/delta) on step 1500000
	+ 2 1.09 2.6619e-07
	+ 4 0.945004 0
	+ 5 1 6.70489e-06
	+ 6 109.47 0.000606729
	+---------------- Step 1500000 ----- CPU = 4988.0746 (sec) ----------------
	+TotEng = -3357.5716 KinEng = 658.0766 Temp = 303.8134
	+PotEng = -4015.6482 E_bond = 0.0480 E_angle = 4.5279
	+E_dihed = 1.3284 E_impro = 0.0000 E_vdwl = 705.8331
	+E_coul = 14784.2653 E_long = -19511.6509 Press = -1481.5557
	+Volume = 11123.9014
	+SHAKE stats (type/ave/delta) on step 1505000
	+ 2 1.08993 4.56309e-07
	+ 4 0.944938 0
	+ 5 0.999935 3.86808e-06
	+ 6 109.47 0.000390133
	+---------------- Step 1505000 ----- CPU = 5004.1950 (sec) ----------------
	+TotEng = -3326.6485 KinEng = 624.5387 Temp = 288.3300
	+PotEng = -3951.1873 E_bond = 0.1192 E_angle = 5.8887
	+E_dihed = 1.4379 E_impro = 0.0000 E_vdwl = 762.2533
	+E_coul = 14791.0006 E_long = -19511.8869 Press = 138.7611
	+Volume = 10956.6247
	+SHAKE stats (type/ave/delta) on step 1510000
	+ 2 1.09003 3.89446e-07
	+ 4 0.945024 0
	+ 5 1.00003 5.38752e-06
	+ 6 109.47 0.000575378
	+---------------- Step 1510000 ----- CPU = 5020.3084 (sec) ----------------
	+TotEng = -3356.5624 KinEng = 649.6104 Temp = 299.9048
	+PotEng = -4006.1728 E_bond = 0.4267 E_angle = 3.2960
	+E_dihed = 0.1167 E_impro = 0.0000 E_vdwl = 784.7261
	+E_coul = 14717.7689 E_long = -19512.5072 Press = 383.1598
	+Volume = 10920.8748
	+SHAKE stats (type/ave/delta) on step 1515000
	+ 2 1.08986 5.79269e-07
	+ 4 0.944878 0
	+ 5 0.999872 4.34952e-06
	+ 6 109.47 0.000371935
	+---------------- Step 1515000 ----- CPU = 5036.3683 (sec) ----------------
	+TotEng = -3311.4013 KinEng = 672.9869 Temp = 310.6970
	+PotEng = -3984.3882 E_bond = 0.8598 E_angle = 5.3212
	+E_dihed = 1.3753 E_impro = 0.0000 E_vdwl = 771.2639
	+E_coul = 14750.1950 E_long = -19513.4033 Press = 354.2624
	+Volume = 10826.0797
	+SHAKE stats (type/ave/delta) on step 1520000
	+ 2 1.08996 6.15353e-07
	+ 4 0.944965 0
	+ 5 0.999964 5.63646e-06
	+ 6 109.47 0.000490335
	+---------------- Step 1520000 ----- CPU = 5052.5286 (sec) ----------------
	+TotEng = -3362.1391 KinEng = 659.1127 Temp = 304.2917
	+PotEng = -4021.2518 E_bond = 0.1670 E_angle = 4.4238
	+E_dihed = 1.4245 E_impro = 0.0000 E_vdwl = 812.7367
	+E_coul = 14670.8368 E_long = -19510.8406 Press = 1038.5509
	+Volume = 10805.5770
	+SHAKE stats (type/ave/delta) on step 1525000
	+ 2 1.08999 1.77472e-06
	+ 4 0.944992 0
	+ 5 0.999991 5.68833e-06
	+ 6 109.47 0.000519422
	+---------------- Step 1525000 ----- CPU = 5068.1042 (sec) ----------------
	+TotEng = -3352.3694 KinEng = 649.5328 Temp = 299.8690
	+PotEng = -4001.9022 E_bond = 0.3882 E_angle = 7.2478
	+E_dihed = 0.9159 E_impro = 0.0000 E_vdwl = 747.2542
	+E_coul = 14752.7180 E_long = -19510.4263 Press = -258.7759
	+Volume = 10896.2845
	+SHAKE stats (type/ave/delta) on step 1530000
	+ 2 1.08999 2.44445e-06
	+ 4 0.944992 0
	+ 5 0.999993 4.08206e-06
	+ 6 109.47 0.000514576
	+---------------- Step 1530000 ----- CPU = 5084.9562 (sec) ----------------
	+TotEng = -3359.0809 KinEng = 631.7198 Temp = 291.6453
	+PotEng = -3990.8007 E_bond = 0.3683 E_angle = 4.5633
	+E_dihed = 1.1730 E_impro = 0.0000 E_vdwl = 744.4486
	+E_coul = 14769.6772 E_long = -19511.0311 Press = -499.9561
	+Volume = 11140.8415
	+SHAKE stats (type/ave/delta) on step 1535000
	+ 2 1.08999 4.12738e-07
	+ 4 0.944994 0
	+ 5 0.999995 3.84578e-06
	+ 6 109.47 0.00036088
	+---------------- Step 1535000 ----- CPU = 5101.9893 (sec) ----------------
	+TotEng = -3347.3954 KinEng = 636.7839 Temp = 293.9832
	+PotEng = -3984.1793 E_bond = 2.2573 E_angle = 2.3546
	+E_dihed = 2.2874 E_impro = 0.0000 E_vdwl = 789.3181
	+E_coul = 14731.6054 E_long = -19512.0021 Press = 215.8477
	+Volume = 10959.7521
	+SHAKE stats (type/ave/delta) on step 1540000
	+ 2 1.09005 2.12023e-06
	+ 4 0.945044 0
	+ 5 1.00005 8.88747e-06
	+ 6 109.47 0.000822795
	+---------------- Step 1540000 ----- CPU = 5118.5530 (sec) ----------------
	+TotEng = -3321.0530 KinEng = 668.9883 Temp = 308.8510
	+PotEng = -3990.0412 E_bond = 0.5671 E_angle = 2.9386
	+E_dihed = 0.1711 E_impro = 0.0000 E_vdwl = 776.9020
	+E_coul = 14740.9206 E_long = -19511.5406 Press = 159.0924
	+Volume = 11096.1847
	+SHAKE stats (type/ave/delta) on step 1545000
	+ 2 1.08988 1.89029e-06
	+ 4 0.944895 0
	+ 5 0.99989 6.67236e-06
	+ 6 109.47 0.000724623
	+---------------- Step 1545000 ----- CPU = 5135.5796 (sec) ----------------
	+TotEng = -3349.7184 KinEng = 653.9314 Temp = 301.8997
	+PotEng = -4003.6498 E_bond = 0.0282 E_angle = 2.3169
	+E_dihed = 0.1166 E_impro = 0.0000 E_vdwl = 815.2879
	+E_coul = 14690.3978 E_long = -19511.7973 Press = 920.7949
	+Volume = 10992.8621
	+SHAKE stats (type/ave/delta) on step 1550000
	+ 2 1.08996 2.27753e-06
	+ 4 0.944972 7.77156e-16
	+ 5 0.999966 9.54065e-06
	+ 6 109.47 0.000783414
	+---------------- Step 1550000 ----- CPU = 5152.9222 (sec) ----------------
	+TotEng = -3329.6839 KinEng = 655.3843 Temp = 302.5704
	+PotEng = -3985.0682 E_bond = 0.2091 E_angle = 2.8091
	+E_dihed = 0.0740 E_impro = 0.0000 E_vdwl = 762.6817
	+E_coul = 14759.9800 E_long = -19510.8221 Press = -200.4377
	+Volume = 11100.1570
	+SHAKE stats (type/ave/delta) on step 1555000
	+ 2 1.0901 6.56419e-07
	+ 4 0.945082 0
	+ 5 1.00009 5.8052e-06
	+ 6 109.47 0.000489048
	+---------------- Step 1555000 ----- CPU = 5170.5735 (sec) ----------------
	+TotEng = -3314.6086 KinEng = 645.2326 Temp = 297.8837
	+PotEng = -3959.8412 E_bond = 0.0367 E_angle = 2.5868
	+E_dihed = 0.7841 E_impro = 0.0000 E_vdwl = 812.2033
	+E_coul = 14732.6057 E_long = -19508.0578 Press = 548.9424
	+Volume = 11241.3404
	+SHAKE stats (type/ave/delta) on step 1560000
	+ 2 1.0901 3.96821e-06
	+ 4 0.945086 0
	+ 5 1.00009 1.03107e-05
	+ 6 109.47 0.000651399
	+---------------- Step 1560000 ----- CPU = 5188.0340 (sec) ----------------
	+TotEng = -3367.9175 KinEng = 636.2696 Temp = 293.7458
	+PotEng = -4004.1870 E_bond = 0.1138 E_angle = 4.4702
	+E_dihed = 1.2103 E_impro = 0.0000 E_vdwl = 714.4289
	+E_coul = 14787.2105 E_long = -19511.6206 Press = -1240.1552
	+Volume = 11001.1893
	+SHAKE stats (type/ave/delta) on step 1565000
	+ 2 1.09006 7.0968e-07
	+ 4 0.945055 0
	+ 5 1.00006 6.13396e-06
	+ 6 109.47 0.000498819
	+---------------- Step 1565000 ----- CPU = 5205.0310 (sec) ----------------
	+TotEng = -3394.4147 KinEng = 648.1403 Temp = 299.2261
	+PotEng = -4042.5550 E_bond = 0.3180 E_angle = 2.4041
	+E_dihed = 1.0388 E_impro = 0.0000 E_vdwl = 811.7877
	+E_coul = 14651.4709 E_long = -19509.5745 Press = 835.1614
	+Volume = 10763.1207
	+SHAKE stats (type/ave/delta) on step 1570000
	+ 2 1.08984 1.11103e-06
	+ 4 0.944863 0
	+ 5 0.999856 7.34246e-06
	+ 6 109.47 0.000685819
	+---------------- Step 1570000 ----- CPU = 5222.0938 (sec) ----------------
	+TotEng = -3274.2840 KinEng = 701.9707 Temp = 324.0779
	+PotEng = -3976.2547 E_bond = 0.3692 E_angle = 6.2032
	+E_dihed = 0.7305 E_impro = 0.0000 E_vdwl = 763.4079
	+E_coul = 14764.7971 E_long = -19511.7627 Press = 235.8734
	+Volume = 10924.3217
	+SHAKE stats (type/ave/delta) on step 1575000
	+ 2 1.08994 6.37307e-06
	+ 4 0.94495 0
	+ 5 0.999948 1.52975e-05
	+ 6 109.47 0.00142953
	+---------------- Step 1575000 ----- CPU = 5239.5471 (sec) ----------------
	+TotEng = -3359.6749 KinEng = 633.2036 Temp = 292.3303
	+PotEng = -3992.8785 E_bond = 0.2324 E_angle = 3.5638
	+E_dihed = 0.0389 E_impro = 0.0000 E_vdwl = 728.4018
	+E_coul = 14786.1559 E_long = -19511.2713 Press = -1080.7124
	+Volume = 11154.6396
	+SHAKE stats (type/ave/delta) on step 1580000
	+ 2 1.08998 3.49438e-07
	+ 4 0.944982 0
	+ 5 0.999982 4.75616e-06
	+ 6 109.47 0.00041482
	+---------------- Step 1580000 ----- CPU = 5256.6838 (sec) ----------------
	+TotEng = -3311.2834 KinEng = 678.8945 Temp = 313.4244
	+PotEng = -3990.1779 E_bond = 1.0571 E_angle = 3.8654
	+E_dihed = 0.2461 E_impro = 0.0000 E_vdwl = 799.6578
	+E_coul = 14714.6395 E_long = -19509.6438 Press = 673.8405
	+Volume = 11073.8422
	+SHAKE stats (type/ave/delta) on step 1585000
	+ 2 1.09006 1.81753e-06
	+ 4 0.945049 0
	+ 5 1.00005 1.1571e-05
	+ 6 109.47 0.000897374
	+---------------- Step 1585000 ----- CPU = 5273.5998 (sec) ----------------
	+TotEng = -3288.1563 KinEng = 673.2831 Temp = 310.8337
	+PotEng = -3961.4394 E_bond = 0.4066 E_angle = 5.4528
	+E_dihed = 0.4085 E_impro = 0.0000 E_vdwl = 720.8861
	+E_coul = 14820.3724 E_long = -19508.9658 Press = -927.4179
	+Volume = 11071.9948
	+SHAKE stats (type/ave/delta) on step 1590000
	+ 2 1.09006 6.25667e-08
	+ 4 0.945053 0
	+ 5 1.00006 3.71206e-06
	+ 6 109.47 0.000338569
	+---------------- Step 1590000 ----- CPU = 5290.2741 (sec) ----------------
	+TotEng = -3268.5159 KinEng = 669.1437 Temp = 308.9227
	+PotEng = -3937.6596 E_bond = 2.2356 E_angle = 3.2959
	+E_dihed = 1.6050 E_impro = 0.0000 E_vdwl = 728.6985
	+E_coul = 14837.4876 E_long = -19510.9822 Press = -483.8740
	+Volume = 10988.3789
	+SHAKE stats (type/ave/delta) on step 1595000
	+ 2 1.09005 2.90893e-06
	+ 4 0.945045 0
	+ 5 1.00005 1.08055e-05
	+ 6 109.47 0.000970603
	+---------------- Step 1595000 ----- CPU = 5307.3021 (sec) ----------------
	+TotEng = -3415.5456 KinEng = 630.2480 Temp = 290.9658
	+PotEng = -4045.7935 E_bond = 0.1341 E_angle = 2.8348
	+E_dihed = 0.3901 E_impro = 0.0000 E_vdwl = 718.6158
	+E_coul = 14746.6582 E_long = -19514.4264 Press = -1474.4312
	+Volume = 11005.0703
	+SHAKE stats (type/ave/delta) on step 1600000
	+ 2 1.08986 1.3146e-06
	+ 4 0.944879 0
	+ 5 0.999874 1.04078e-05
	+ 6 109.47 0.000854068
	+---------------- Step 1600000 ----- CPU = 5323.8757 (sec) ----------------
	+TotEng = -3318.0703 KinEng = 642.1582 Temp = 296.4644
	+PotEng = -3960.2286 E_bond = 1.0943 E_angle = 3.9434
	+E_dihed = 0.2616 E_impro = 0.0000 E_vdwl = 789.7179
	+E_coul = 14754.9881 E_long = -19510.2338 Press = 108.0960
	+Volume = 11277.8324
	+SHAKE stats (type/ave/delta) on step 1605000
	+ 2 1.08995 7.13141e-07
	+ 4 0.944961 0
	+ 5 0.999958 4.44848e-06
	+ 6 109.47 0.000416084
	+---------------- Step 1605000 ----- CPU = 5340.6574 (sec) ----------------
	+TotEng = -3354.4063 KinEng = 645.9999 Temp = 298.2380
	+PotEng = -4000.4062 E_bond = 0.0353 E_angle = 4.9333
	+E_dihed = 1.1554 E_impro = 0.0000 E_vdwl = 805.6135
	+E_coul = 14699.3875 E_long = -19511.5311 Press = 677.9926
	+Volume = 10990.9982
	+SHAKE stats (type/ave/delta) on step 1610000
	+ 2 1.09002 3.15144e-06
	+ 4 0.945022 0
	+ 5 1.00002 1.40003e-05
	+ 6 109.47 0.00128645
	+---------------- Step 1610000 ----- CPU = 5357.8596 (sec) ----------------
	+TotEng = -3366.1967 KinEng = 626.7723 Temp = 289.3611
	+PotEng = -3992.9690 E_bond = 0.0239 E_angle = 4.1724
	+E_dihed = 0.7622 E_impro = 0.0000 E_vdwl = 786.1754
	+E_coul = 14725.9486 E_long = -19510.0515 Press = 329.3927
	+Volume = 10919.0335
	+SHAKE stats (type/ave/delta) on step 1615000
	+ 2 1.08994 3.28874e-06
	+ 4 0.94495 0
	+ 5 0.999947 9.23108e-06
	+ 6 109.47 0.00077618
	+---------------- Step 1615000 ----- CPU = 5374.4910 (sec) ----------------
	+TotEng = -3366.5581 KinEng = 649.5779 Temp = 299.8898
	+PotEng = -4016.1360 E_bond = 1.4314 E_angle = 3.0221
	+E_dihed = 0.5648 E_impro = 0.0000 E_vdwl = 795.0188
	+E_coul = 14694.9165 E_long = -19511.0895 Press = 158.7157
	+Volume = 10969.5819
	+SHAKE stats (type/ave/delta) on step 1620000
	+ 2 1.09005 8.77982e-07
	+ 4 0.94504 0
	+ 5 1.00004 4.23366e-06
	+ 6 109.47 0.000414789
	+---------------- Step 1620000 ----- CPU = 5391.4870 (sec) ----------------
	+TotEng = -3372.7346 KinEng = 660.2807 Temp = 304.8310
	+PotEng = -4033.0153 E_bond = 0.3098 E_angle = 5.9725
	+E_dihed = 0.6560 E_impro = 0.0000 E_vdwl = 737.5920
	+E_coul = 14736.4706 E_long = -19514.0162 Press = -808.4806
	+Volume = 10887.7456
	+SHAKE stats (type/ave/delta) on step 1625000
	+ 2 1.08992 2.91545e-07
	+ 4 0.944932 0
	+ 5 0.999929 5.18996e-06
	+ 6 109.47 0.000404676
	+---------------- Step 1625000 ----- CPU = 5408.8613 (sec) ----------------
	+TotEng = -3421.4745 KinEng = 619.2858 Temp = 285.9049
	+PotEng = -4040.7602 E_bond = 0.7124 E_angle = 6.5862
	+E_dihed = 1.3782 E_impro = 0.0000 E_vdwl = 764.9103
	+E_coul = 14697.7343 E_long = -19512.0816 Press = 301.4357
	+Volume = 10600.0727
	+SHAKE stats (type/ave/delta) on step 1630000
	+ 2 1.09003 3.36745e-06
	+ 4 0.945029 0
	+ 5 1.00003 1.4341e-05
	+ 6 109.47 0.000816005
	+---------------- Step 1630000 ----- CPU = 5425.0370 (sec) ----------------
	+TotEng = -3332.7050 KinEng = 669.6876 Temp = 309.1738
	+PotEng = -4002.3927 E_bond = 1.6760 E_angle = 6.5830
	+E_dihed = 0.7907 E_impro = 0.0000 E_vdwl = 809.4883
	+E_coul = 14691.5002 E_long = -19512.4309 Press = 718.1223
	+Volume = 10987.8774
	+SHAKE stats (type/ave/delta) on step 1635000
	+ 2 1.08981 1.79623e-06
	+ 4 0.944839 0
	+ 5 0.999829 8.52723e-06
	+ 6 109.47 0.000823389
	+---------------- Step 1635000 ----- CPU = 5440.8359 (sec) ----------------
	+TotEng = -3391.0752 KinEng = 641.2008 Temp = 296.0224
	+PotEng = -4032.2761 E_bond = 0.3314 E_angle = 5.2583
	+E_dihed = 0.2201 E_impro = 0.0000 E_vdwl = 816.0251
	+E_coul = 14655.8345 E_long = -19509.9454 Press = 799.4655
	+Volume = 10905.3135
	+SHAKE stats (type/ave/delta) on step 1640000
	+ 2 1.09001 9.03675e-07
	+ 4 0.945006 0
	+ 5 1.00001 4.87189e-06
	+ 6 109.47 0.000532824
	+---------------- Step 1640000 ----- CPU = 5456.8440 (sec) ----------------
	+TotEng = -3352.0332 KinEng = 638.8396 Temp = 294.9323
	+PotEng = -3990.8728 E_bond = 1.0321 E_angle = 3.9937
	+E_dihed = 0.7137 E_impro = 0.0000 E_vdwl = 799.3665
	+E_coul = 14717.3254 E_long = -19513.3042 Press = 543.2657
	+Volume = 11013.9249
	+SHAKE stats (type/ave/delta) on step 1645000
	+ 2 1.09 1.52627e-06
	+ 4 0.945001 0
	+ 5 1 4.9211e-06
	+ 6 109.47 0.000492965
	+---------------- Step 1645000 ----- CPU = 5472.5780 (sec) ----------------
	+TotEng = -3341.7694 KinEng = 670.0589 Temp = 309.3452
	+PotEng = -4011.8283 E_bond = 0.4004 E_angle = 4.0821
	+E_dihed = 1.3736 E_impro = 0.0000 E_vdwl = 794.3560
	+E_coul = 14702.6196 E_long = -19514.6601 Press = 372.0511
	+Volume = 10976.2991
	+SHAKE stats (type/ave/delta) on step 1650000
	+ 2 1.09002 1.43881e-06
	+ 4 0.945017 0
	+ 5 1.00002 7.48946e-06
	+ 6 109.47 0.000684706
	+---------------- Step 1650000 ----- CPU = 5488.3463 (sec) ----------------
	+TotEng = -3292.1356 KinEng = 674.4865 Temp = 311.3893
	+PotEng = -3966.6221 E_bond = 1.1335 E_angle = 3.8953
	+E_dihed = 0.9270 E_impro = 0.0000 E_vdwl = 750.1577
	+E_coul = 14787.6687 E_long = -19510.4044 Press = -315.3220
	+Volume = 11018.5450
	+SHAKE stats (type/ave/delta) on step 1655000
	+ 2 1.08998 7.49069e-07
	+ 4 0.944982 0
	+ 5 0.999982 4.52476e-06
	+ 6 109.47 0.000373337
	+---------------- Step 1655000 ----- CPU = 5505.2128 (sec) ----------------
	+TotEng = -3318.0214 KinEng = 663.7802 Temp = 306.4466
	+PotEng = -3981.8016 E_bond = 0.2145 E_angle = 6.3681
	+E_dihed = 0.4890 E_impro = 0.0000 E_vdwl = 807.8784
	+E_coul = 14715.3390 E_long = -19512.0907 Press = 872.1735
	+Volume = 10850.1581
	+SHAKE stats (type/ave/delta) on step 1660000
	+ 2 1.08997 2.52895e-06
	+ 4 0.944972 0
	+ 5 0.999971 1.27576e-05
	+ 6 109.47 0.00087048
	+---------------- Step 1660000 ----- CPU = 5522.3006 (sec) ----------------
	+TotEng = -3296.6427 KinEng = 659.2938 Temp = 304.3753
	+PotEng = -3955.9365 E_bond = 0.2621 E_angle = 4.7056
	+E_dihed = 0.6596 E_impro = 0.0000 E_vdwl = 700.2381
	+E_coul = 14851.3863 E_long = -19513.1882 Press = -1184.8399
	+Volume = 11124.8522
	+SHAKE stats (type/ave/delta) on step 1665000
	+ 2 1.09001 3.26895e-06
	+ 4 0.945003 0
	+ 5 1 5.64206e-06
	+ 6 109.47 0.000634067
	+---------------- Step 1665000 ----- CPU = 5539.2308 (sec) ----------------
	+TotEng = -3331.4338 KinEng = 668.1690 Temp = 308.4727
	+PotEng = -3999.6027 E_bond = 1.1099 E_angle = 5.1357
	+E_dihed = 1.0282 E_impro = 0.0000 E_vdwl = 810.1013
	+E_coul = 14695.7993 E_long = -19512.7772 Press = 668.4926
	+Volume = 10966.2894
	+SHAKE stats (type/ave/delta) on step 1670000
	+ 2 1.08996 1.5487e-06
	+ 4 0.944964 0
	+ 5 0.999962 5.97774e-06
	+ 6 109.47 0.000461667
	+---------------- Step 1670000 ----- CPU = 5555.9532 (sec) ----------------
	+TotEng = -3322.7261 KinEng = 647.4846 Temp = 298.9234
	+PotEng = -3970.2108 E_bond = 0.0501 E_angle = 3.9012
	+E_dihed = 1.2632 E_impro = 0.0000 E_vdwl = 744.7793
	+E_coul = 14790.9451 E_long = -19511.1498 Press = -614.1045
	+Volume = 11095.8640
	+SHAKE stats (type/ave/delta) on step 1675000
	+ 2 1.08999 7.26985e-07
	+ 4 0.944993 0
	+ 5 0.999993 4.23e-06
	+ 6 109.47 0.000369392
	+---------------- Step 1675000 ----- CPU = 5573.3791 (sec) ----------------
	+TotEng = -3377.2793 KinEng = 656.4698 Temp = 303.0716
	+PotEng = -4033.7492 E_bond = 1.3112 E_angle = 4.1470
	+E_dihed = 1.1318 E_impro = 0.0000 E_vdwl = 759.3931
	+E_coul = 14710.1295 E_long = -19509.8619 Press = -295.0212
	+Volume = 10756.2157
	+SHAKE stats (type/ave/delta) on step 1680000
	+ 2 1.08996 1.51042e-06
	+ 4 0.944968 0
	+ 5 0.999966 5.41613e-06
	+ 6 109.47 0.000564416
	+---------------- Step 1680000 ----- CPU = 5590.1872 (sec) ----------------
	+TotEng = -3328.2173 KinEng = 671.4419 Temp = 309.9837
	+PotEng = -3999.6592 E_bond = 0.1848 E_angle = 3.9643
	+E_dihed = 0.6865 E_impro = 0.0000 E_vdwl = 776.4096
	+E_coul = 14729.2793 E_long = -19510.1838 Press = 129.3956
	+Volume = 11065.8052
	+SHAKE stats (type/ave/delta) on step 1685000
	+ 2 1.08991 2.07159e-06
	+ 4 0.944924 0
	+ 5 0.99992 5.45498e-06
	+ 6 109.47 0.000627154
	+---------------- Step 1685000 ----- CPU = 5607.4215 (sec) ----------------
	+TotEng = -3352.5382 KinEng = 644.0858 Temp = 297.3543
	+PotEng = -3996.6240 E_bond = 1.3998 E_angle = 3.8947
	+E_dihed = 0.8410 E_impro = 0.0000 E_vdwl = 773.3862
	+E_coul = 14735.0214 E_long = -19511.1671 Press = -299.0852
	+Volume = 11073.2521
	+SHAKE stats (type/ave/delta) on step 1690000
	+ 2 1.09009 1.59032e-06
	+ 4 0.945081 0
	+ 5 1.00009 1.13748e-05
	+ 6 109.47 0.000979151
	+---------------- Step 1690000 ----- CPU = 5624.3855 (sec) ----------------
	+TotEng = -3332.6600 KinEng = 668.2825 Temp = 308.5251
	+PotEng = -4000.9425 E_bond = 0.0630 E_angle = 5.8055
	+E_dihed = 0.4116 E_impro = 0.0000 E_vdwl = 739.3078
	+E_coul = 14763.8278 E_long = -19510.3583 Press = -671.7009
	+Volume = 10996.0940
	+SHAKE stats (type/ave/delta) on step 1695000
	+ 2 1.09008 5.2161e-07
	+ 4 0.945073 0
	+ 5 1.00008 7.46266e-06
	+ 6 109.47 0.000519396
	+---------------- Step 1695000 ----- CPU = 5641.1730 (sec) ----------------
	+TotEng = -3354.8809 KinEng = 632.1948 Temp = 291.8646
	+PotEng = -3987.0758 E_bond = 1.2056 E_angle = 5.2277
	+E_dihed = 0.9380 E_impro = 0.0000 E_vdwl = 727.2634
	+E_coul = 14791.3613 E_long = -19513.0718 Press = -719.4575
	+Volume = 10792.8994
	+SHAKE stats (type/ave/delta) on step 1700000
	+ 2 1.09005 1.23171e-06
	+ 4 0.945039 0
	+ 5 1.00004 4.15801e-06
	+ 6 109.47 0.000405567
	+---------------- Step 1700000 ----- CPU = 5658.2265 (sec) ----------------
	+TotEng = -3334.2237 KinEng = 647.6063 Temp = 298.9796
	+PotEng = -3981.8301 E_bond = 0.9008 E_angle = 6.2423
	+E_dihed = 0.5710 E_impro = 0.0000 E_vdwl = 780.8285
	+E_coul = 14740.0812 E_long = -19510.4539 Press = 377.1120
	+Volume = 10984.4252
	+SHAKE stats (type/ave/delta) on step 1705000
	+ 2 1.09009 1.91783e-06
	+ 4 0.94508 0
	+ 5 1.00009 4.75885e-06
	+ 6 109.47 0.000427262
	+---------------- Step 1705000 ----- CPU = 5675.1531 (sec) ----------------
	+TotEng = -3332.6864 KinEng = 631.3246 Temp = 291.4628
	+PotEng = -3964.0110 E_bond = 0.3776 E_angle = 3.3181
	+E_dihed = 1.1761 E_impro = 0.0000 E_vdwl = 741.3019
	+E_coul = 14800.1523 E_long = -19510.3371 Press = -294.2137
	+Volume = 10966.7739
	+SHAKE stats (type/ave/delta) on step 1710000
	+ 2 1.09 3.73478e-06
	+ 4 0.944996 0
	+ 5 0.999997 9.53855e-06
	+ 6 109.47 0.000756086
	+---------------- Step 1710000 ----- CPU = 5692.3340 (sec) ----------------
	+TotEng = -3317.2747 KinEng = 664.5980 Temp = 306.8241
	+PotEng = -3981.8727 E_bond = 0.1316 E_angle = 4.7901
	+E_dihed = 0.7802 E_impro = 0.0000 E_vdwl = 762.2711
	+E_coul = 14761.7747 E_long = -19511.6204 Press = 325.7106
	+Volume = 10827.0998
	+SHAKE stats (type/ave/delta) on step 1715000
	+ 2 1.08998 2.2701e-06
	+ 4 0.944984 0
	+ 5 0.999985 1.04154e-05
	+ 6 109.47 0.00102543
	+---------------- Step 1715000 ----- CPU = 5709.3351 (sec) ----------------
	+TotEng = -3280.5862 KinEng = 672.3153 Temp = 310.3870
	+PotEng = -3952.9015 E_bond = 0.3842 E_angle = 6.9063
	+E_dihed = 0.3639 E_impro = 0.0000 E_vdwl = 762.0356
	+E_coul = 14788.8428 E_long = -19511.4343 Press = 654.8402
	+Volume = 10893.5795
	+SHAKE stats (type/ave/delta) on step 1720000
	+ 2 1.08986 1.2506e-06
	+ 4 0.944878 0
	+ 5 0.999872 4.23106e-06
	+ 6 109.47 0.000395388
	+---------------- Step 1720000 ----- CPU = 5726.1856 (sec) ----------------
	+TotEng = -3317.0696 KinEng = 665.7248 Temp = 307.3443
	+PotEng = -3982.7944 E_bond = 0.1294 E_angle = 5.8089
	+E_dihed = 0.1016 E_impro = 0.0000 E_vdwl = 777.2145
	+E_coul = 14746.2605 E_long = -19512.3093 Press = 556.3452
	+Volume = 10825.6129
	+SHAKE stats (type/ave/delta) on step 1725000
	+ 2 1.08997 9.8251e-07
	+ 4 0.944977 0
	+ 5 0.999977 5.46769e-06
	+ 6 109.47 0.000585078
	+---------------- Step 1725000 ----- CPU = 5742.8796 (sec) ----------------
	+TotEng = -3322.3481 KinEng = 661.3910 Temp = 305.3435
	+PotEng = -3983.7391 E_bond = 1.0308 E_angle = 3.9123
	+E_dihed = 0.2203 E_impro = 0.0000 E_vdwl = 747.3260
	+E_coul = 14775.0117 E_long = -19511.2402 Press = -139.4299
	+Volume = 10977.8446
	+SHAKE stats (type/ave/delta) on step 1730000
	+ 2 1.09002 7.41951e-07
	+ 4 0.945021 0
	+ 5 1.00002 5.04075e-06
	+ 6 109.47 0.000413302
	+---------------- Step 1730000 ----- CPU = 5759.8296 (sec) ----------------
	+TotEng = -3414.8904 KinEng = 612.5945 Temp = 282.8157
	+PotEng = -4027.4850 E_bond = 0.5863 E_angle = 2.2000
	+E_dihed = 1.3526 E_impro = 0.0000 E_vdwl = 838.7335
	+E_coul = 14641.9144 E_long = -19512.2718 Press = 1223.2118
	+Volume = 10761.7746
	+SHAKE stats (type/ave/delta) on step 1735000
	+ 2 1.08999 1.17416e-06
	+ 4 0.944993 0
	+ 5 0.999995 6.64843e-06
	+ 6 109.47 0.000465263
	+---------------- Step 1735000 ----- CPU = 5777.1276 (sec) ----------------
	+TotEng = -3360.3550 KinEng = 649.6880 Temp = 299.9406
	+PotEng = -4010.0430 E_bond = 1.2029 E_angle = 4.8410
	+E_dihed = 0.5820 E_impro = 0.0000 E_vdwl = 723.1093
	+E_coul = 14770.0471 E_long = -19509.8252 Press = -849.1191
	+Volume = 10999.1445
	+SHAKE stats (type/ave/delta) on step 1740000
	+ 2 1.08998 5.44072e-06
	+ 4 0.944985 0
	+ 5 0.999985 1.03496e-05
	+ 6 109.47 0.00104709
	+---------------- Step 1740000 ----- CPU = 5793.8511 (sec) ----------------
	+TotEng = -3343.2639 KinEng = 671.3584 Temp = 309.9452
	+PotEng = -4014.6223 E_bond = 0.7019 E_angle = 3.9140
	+E_dihed = 0.1826 E_impro = 0.0000 E_vdwl = 819.5227
	+E_coul = 14674.2347 E_long = -19513.1783 Press = 993.3058
	+Volume = 10778.2778
	+SHAKE stats (type/ave/delta) on step 1745000
	+ 2 1.08999 8.96128e-06
	+ 4 0.944989 0
	+ 5 0.99999 9.22237e-06
	+ 6 109.47 0.000819993
	+---------------- Step 1745000 ----- CPU = 5810.9587 (sec) ----------------
	+TotEng = -3317.8753 KinEng = 669.0369 Temp = 308.8734
	+PotEng = -3986.9122 E_bond = 0.0518 E_angle = 3.1900
	+E_dihed = 0.1903 E_impro = 0.0000 E_vdwl = 780.2854
	+E_coul = 14740.3694 E_long = -19510.9990 Press = 210.7819
	+Volume = 11091.0660
	+SHAKE stats (type/ave/delta) on step 1750000
	+ 2 1.08999 6.22038e-07
	+ 4 0.944995 0
	+ 5 0.999996 5.2028e-06
	+ 6 109.47 0.000453639
	+---------------- Step 1750000 ----- CPU = 5828.1902 (sec) ----------------
	+TotEng = -3301.4133 KinEng = 652.3218 Temp = 301.1566
	+PotEng = -3953.7350 E_bond = 0.6671 E_angle = 7.7193
	+E_dihed = 0.5621 E_impro = 0.0000 E_vdwl = 769.2211
	+E_coul = 14779.2963 E_long = -19511.2008 Press = 414.4191
	+Volume = 11014.7104
	+SHAKE stats (type/ave/delta) on step 1755000
	+ 2 1.08998 2.94642e-06
	+ 4 0.944984 0
	+ 5 0.999983 5.52846e-06
	+ 6 109.47 0.00042064
	+---------------- Step 1755000 ----- CPU = 5844.2118 (sec) ----------------
	+TotEng = -3344.8928 KinEng = 651.2675 Temp = 300.6699
	+PotEng = -3996.1603 E_bond = 0.5342 E_angle = 5.3231
	+E_dihed = 0.1947 E_impro = 0.0000 E_vdwl = 775.9907
	+E_coul = 14735.0265 E_long = -19513.2295 Press = -105.1762
	+Volume = 11253.9893
	+SHAKE stats (type/ave/delta) on step 1760000
	+ 2 1.09001 1.02862e-06
	+ 4 0.945011 0
	+ 5 1.00001 5.47433e-06
	+ 6 109.47 0.000455424
	+---------------- Step 1760000 ----- CPU = 5860.2200 (sec) ----------------
	+TotEng = -3349.2897 KinEng = 669.4520 Temp = 309.0651
	+PotEng = -4018.7417 E_bond = 0.4849 E_angle = 7.5577
	+E_dihed = 1.9652 E_impro = 0.0000 E_vdwl = 748.9715
	+E_coul = 14734.1173 E_long = -19511.8383 Press = -379.0152
	+Volume = 10842.9388
	+SHAKE stats (type/ave/delta) on step 1765000
	+ 2 1.09004 4.44806e-06
	+ 4 0.945032 0
	+ 5 1.00003 5.01779e-06
	+ 6 109.47 0.000480955
	+---------------- Step 1765000 ----- CPU = 5876.0593 (sec) ----------------
	+TotEng = -3395.4542 KinEng = 625.1122 Temp = 288.5947
	+PotEng = -4020.5664 E_bond = 0.1801 E_angle = 8.6049
	+E_dihed = 0.2784 E_impro = 0.0000 E_vdwl = 841.3612
	+E_coul = 14641.2611 E_long = -19512.2520 Press = 1490.7729
	+Volume = 10743.3275
	+SHAKE stats (type/ave/delta) on step 1770000
	+ 2 1.08998 1.063e-06
	+ 4 0.944982 0
	+ 5 0.999987 8.20287e-06
	+ 6 109.47 0.000565292
	+---------------- Step 1770000 ----- CPU = 5892.3169 (sec) ----------------
	+TotEng = -3307.8120 KinEng = 669.2143 Temp = 308.9553
	+PotEng = -3977.0263 E_bond = 1.2807 E_angle = 9.1992
	+E_dihed = 1.4167 E_impro = 0.0000 E_vdwl = 772.5038
	+E_coul = 14749.6289 E_long = -19511.0556 Press = -59.1633
	+Volume = 11036.7826
	+SHAKE stats (type/ave/delta) on step 1775000
	+ 2 1.09001 2.26224e-06
	+ 4 0.945011 0
	+ 5 1.00001 7.48713e-06
	+ 6 109.47 0.000779651
	+---------------- Step 1775000 ----- CPU = 5908.7383 (sec) ----------------
	+TotEng = -3397.7655 KinEng = 632.4243 Temp = 291.9705
	+PotEng = -4030.1898 E_bond = 0.4265 E_angle = 5.5396
	+E_dihed = 2.2268 E_impro = 0.0000 E_vdwl = 756.6747
	+E_coul = 14715.4314 E_long = -19510.4887 Press = -837.2111
	+Volume = 11064.7176
	+SHAKE stats (type/ave/delta) on step 1780000
	+ 2 1.09001 4.22633e-06
	+ 4 0.945011 0
	+ 5 1.00001 1.09799e-05
	+ 6 109.47 0.000905272
	+---------------- Step 1780000 ----- CPU = 5925.5104 (sec) ----------------
	+TotEng = -3406.4754 KinEng = 628.0582 Temp = 289.9548
	+PotEng = -4034.5336 E_bond = 1.5207 E_angle = 3.0580
	+E_dihed = 0.0947 E_impro = 0.0000 E_vdwl = 842.6943
	+E_coul = 14629.2936 E_long = -19511.1948 Press = 1596.9091
	+Volume = 10808.5712
	+SHAKE stats (type/ave/delta) on step 1785000
	+ 2 1.09004 3.04458e-06
	+ 4 0.945038 0
	+ 5 1.00004 1.3759e-05
	+ 6 109.47 0.000929018
	+---------------- Step 1785000 ----- CPU = 5941.8049 (sec) ----------------
	+TotEng = -3346.8396 KinEng = 646.1657 Temp = 298.3145
	+PotEng = -3993.0054 E_bond = 0.0386 E_angle = 6.5786
	+E_dihed = 0.3009 E_impro = 0.0000 E_vdwl = 830.4230
	+E_coul = 14680.3380 E_long = -19510.6845 Press = 1167.1917
	+Volume = 11030.6861
	+SHAKE stats (type/ave/delta) on step 1790000
	+ 2 1.09002 3.41589e-06
	+ 4 0.945015 0
	+ 5 1.00002 8.07166e-06
	+ 6 109.47 0.000639397
	+---------------- Step 1790000 ----- CPU = 5958.4288 (sec) ----------------
	+TotEng = -3371.8038 KinEng = 647.2833 Temp = 298.8305
	+PotEng = -4019.0872 E_bond = 0.3582 E_angle = 3.6170
	+E_dihed = 0.1317 E_impro = 0.0000 E_vdwl = 677.1455
	+E_coul = 14812.1140 E_long = -19512.4535 Press = -2026.0376
	+Volume = 10890.1360
	+SHAKE stats (type/ave/delta) on step 1795000
	+ 2 1.08997 4.3909e-07
	+ 4 0.944973 0
	+ 5 0.999972 5.26141e-06
	+ 6 109.47 0.000407298
	+---------------- Step 1795000 ----- CPU = 5975.5750 (sec) ----------------
	+TotEng = -3381.1775 KinEng = 621.7724 Temp = 287.0529
	+PotEng = -4002.9499 E_bond = 2.5617 E_angle = 6.4459
	+E_dihed = 0.3083 E_impro = 0.0000 E_vdwl = 802.1063
	+E_coul = 14698.3677 E_long = -19512.7399 Press = 1015.1343
	+Volume = 10657.4568
	+SHAKE stats (type/ave/delta) on step 1800000
	+ 2 1.08999 1.10978e-06
	+ 4 0.944994 0
	+ 5 0.999994 8.07335e-06
	+ 6 109.47 0.000813219
	+---------------- Step 1800000 ----- CPU = 5992.8540 (sec) ----------------
	+TotEng = -3395.4735 KinEng = 660.1220 Temp = 304.7577
	+PotEng = -4055.5955 E_bond = 0.3833 E_angle = 3.6526
	+E_dihed = 0.3948 E_impro = 0.0000 E_vdwl = 791.7851
	+E_coul = 14660.0452 E_long = -19511.8565 Press = 146.7861
	+Volume = 10881.6869
	+SHAKE stats (type/ave/delta) on step 1805000
	+ 2 1.09001 4.13987e-07
	+ 4 0.945006 0
	+ 5 1.00001 4.37943e-06
	+ 6 109.47 0.0004036
	+---------------- Step 1805000 ----- CPU = 6009.7891 (sec) ----------------
	+TotEng = -3340.0140 KinEng = 652.9657 Temp = 301.4538
	+PotEng = -3992.9796 E_bond = 0.2026 E_angle = 3.0234
	+E_dihed = 0.5174 E_impro = 0.0000 E_vdwl = 825.8794
	+E_coul = 14689.5141 E_long = -19512.1166 Press = 1022.4454
	+Volume = 11066.6003
	+SHAKE stats (type/ave/delta) on step 1810000
	+ 2 1.08999 9.11034e-07
	+ 4 0.94499 0
	+ 5 0.99999 4.10517e-06
	+ 6 109.47 0.000430999
	+---------------- Step 1810000 ----- CPU = 6026.6834 (sec) ----------------
	+TotEng = -3323.5275 KinEng = 658.6071 Temp = 304.0583
	+PotEng = -3982.1347 E_bond = 0.6092 E_angle = 2.5665
	+E_dihed = 1.4227 E_impro = 0.0000 E_vdwl = 724.6514
	+E_coul = 14800.7086 E_long = -19512.0931 Press = -949.8543
	+Volume = 11157.4241
	+SHAKE stats (type/ave/delta) on step 1815000
	+ 2 1.08991 9.7506e-07
	+ 4 0.944919 0
	+ 5 0.999915 4.12247e-06
	+ 6 109.47 0.000369308
	+---------------- Step 1815000 ----- CPU = 6043.8663 (sec) ----------------
	+TotEng = -3334.2385 KinEng = 663.6389 Temp = 306.3813
	+PotEng = -3997.8774 E_bond = 0.1043 E_angle = 3.9315
	+E_dihed = 0.9728 E_impro = 0.0000 E_vdwl = 802.1289
	+E_coul = 14707.5280 E_long = -19512.5429 Press = 811.0911
	+Volume = 10847.6467
	+SHAKE stats (type/ave/delta) on step 1820000
	+ 2 1.08986 1.27823e-06
	+ 4 0.94488 0
	+ 5 0.999874 5.96343e-06
	+ 6 109.47 0.000482001
	+---------------- Step 1820000 ----- CPU = 6060.9740 (sec) ----------------
	+TotEng = -3287.0352 KinEng = 683.8351 Temp = 315.7053
	+PotEng = -3970.8703 E_bond = 0.0209 E_angle = 4.0541
	+E_dihed = 0.7891 E_impro = 0.0000 E_vdwl = 756.6203
	+E_coul = 14775.3061 E_long = -19507.6608 Press = 0.1638
	+Volume = 10917.6258
	+SHAKE stats (type/ave/delta) on step 1825000
	+ 2 1.09003 1.01367e-06
	+ 4 0.945027 0
	+ 5 1.00003 7.29969e-06
	+ 6 109.47 0.000509151
	+---------------- Step 1825000 ----- CPU = 6077.9933 (sec) ----------------
	+TotEng = -3336.6244 KinEng = 661.7187 Temp = 305.4948
	+PotEng = -3998.3430 E_bond = 1.0313 E_angle = 3.5405
	+E_dihed = 0.1214 E_impro = 0.0000 E_vdwl = 784.8466
	+E_coul = 14723.1674 E_long = -19511.0503 Press = 604.1980
	+Volume = 10812.1843
	+SHAKE stats (type/ave/delta) on step 1830000
	+ 2 1.08999 1.05375e-06
	+ 4 0.944989 0
	+ 5 0.99999 6.47387e-06
	+ 6 109.47 0.000508737
	+---------------- Step 1830000 ----- CPU = 6095.1329 (sec) ----------------
	+TotEng = -3388.4947 KinEng = 603.9320 Temp = 278.8165
	+PotEng = -3992.4267 E_bond = 0.4935 E_angle = 2.8864
	+E_dihed = 0.8171 E_impro = 0.0000 E_vdwl = 779.1878
	+E_coul = 14734.6825 E_long = -19510.4941 Press = -270.9553
	+Volume = 11233.2540
	+SHAKE stats (type/ave/delta) on step 1835000
	+ 2 1.09005 4.14968e-06
	+ 4 0.945048 0
	+ 5 1.00005 1.27391e-05
	+ 6 109.47 0.000759367
	+---------------- Step 1835000 ----- CPU = 6112.2847 (sec) ----------------
	+TotEng = -3402.1123 KinEng = 645.3450 Temp = 297.9356
	+PotEng = -4047.4572 E_bond = 0.1374 E_angle = 6.1717
	+E_dihed = 0.2858 E_impro = 0.0000 E_vdwl = 762.4949
	+E_coul = 14696.7745 E_long = -19513.3215 Press = -408.1644
	+Volume = 10921.4874
	+SHAKE stats (type/ave/delta) on step 1840000
	+ 2 1.08991 4.23329e-06
	+ 4 0.944923 0
	+ 5 0.999916 1.73263e-05
	+ 6 109.47 0.00136795
	+---------------- Step 1840000 ----- CPU = 6129.2398 (sec) ----------------
	+TotEng = -3349.9983 KinEng = 631.7414 Temp = 291.6552
	+PotEng = -3981.7397 E_bond = 0.7362 E_angle = 2.3886
	+E_dihed = 1.1886 E_impro = 0.0000 E_vdwl = 741.9361
	+E_coul = 14782.0382 E_long = -19510.0275 Press = -872.0242
	+Volume = 11124.9156
	+SHAKE stats (type/ave/delta) on step 1845000
	+ 2 1.08996 2.48701e-06
	+ 4 0.944962 0
	+ 5 0.999961 1.01657e-05
	+ 6 109.47 0.000910341
	+---------------- Step 1845000 ----- CPU = 6146.0604 (sec) ----------------
	+TotEng = -3315.4353 KinEng = 674.5803 Temp = 311.4326
	+PotEng = -3990.0156 E_bond = 0.4535 E_angle = 3.8574
	+E_dihed = 0.6437 E_impro = 0.0000 E_vdwl = 765.3198
	+E_coul = 14753.4322 E_long = -19513.7223 Press = -85.1221
	+Volume = 10954.1768
	+SHAKE stats (type/ave/delta) on step 1850000
	+ 2 1.08996 2.42457e-06
	+ 4 0.944967 0
	+ 5 0.999965 8.34447e-06
	+ 6 109.47 0.000690861
	+---------------- Step 1850000 ----- CPU = 6162.7180 (sec) ----------------
	+TotEng = -3360.8553 KinEng = 664.5701 Temp = 306.8113
	+PotEng = -4025.4255 E_bond = 0.2054 E_angle = 4.7548
	+E_dihed = 0.2668 E_impro = 0.0000 E_vdwl = 781.0175
	+E_coul = 14697.5638 E_long = -19509.2337 Press = 143.2742
	+Volume = 10846.6688
	+SHAKE stats (type/ave/delta) on step 1855000
	+ 2 1.08998 2.08669e-06
	+ 4 0.944981 0
	+ 5 0.99998 8.32655e-06
	+ 6 109.47 0.000623304
	+---------------- Step 1855000 ----- CPU = 6179.7565 (sec) ----------------
	+TotEng = -3389.6775 KinEng = 638.3948 Temp = 294.7269
	+PotEng = -4028.0723 E_bond = 0.9073 E_angle = 4.4354
	+E_dihed = 1.0048 E_impro = 0.0000 E_vdwl = 773.6489
	+E_coul = 14702.7564 E_long = -19510.8253 Press = -401.3632
	+Volume = 11036.7306
	+SHAKE stats (type/ave/delta) on step 1860000
	+ 2 1.09004 1.58933e-06
	+ 4 0.945037 0
	+ 5 1.00004 6.02242e-06
	+ 6 109.47 0.000661737
	+---------------- Step 1860000 ----- CPU = 6196.7692 (sec) ----------------
	+TotEng = -3326.7596 KinEng = 684.0751 Temp = 315.8161
	+PotEng = -4010.8347 E_bond = 1.5424 E_angle = 1.9571
	+E_dihed = 1.4206 E_impro = 0.0000 E_vdwl = 716.9011
	+E_coul = 14779.3941 E_long = -19512.0500 Press = -880.8201
	+Volume = 10904.3854
	+SHAKE stats (type/ave/delta) on step 1865000
	+ 2 1.08999 1.42924e-06
	+ 4 0.944994 0
	+ 5 0.999995 4.75534e-06
	+ 6 109.47 0.000445128
	+---------------- Step 1865000 ----- CPU = 6213.9120 (sec) ----------------
	+TotEng = -3330.2333 KinEng = 646.4032 Temp = 298.4241
	+PotEng = -3976.6365 E_bond = 1.0941 E_angle = 4.0137
	+E_dihed = 0.9160 E_impro = 0.0000 E_vdwl = 806.0393
	+E_coul = 14723.6556 E_long = -19512.3552 Press = 1187.2926
	+Volume = 10732.5845
	+SHAKE stats (type/ave/delta) on step 1870000
	+ 2 1.09007 1.77836e-06
	+ 4 0.945065 0
	+ 5 1.00007 7.33082e-06
	+ 6 109.47 0.000602247
	+---------------- Step 1870000 ----- CPU = 6230.8315 (sec) ----------------
	+TotEng = -3333.6995 KinEng = 638.0045 Temp = 294.5467
	+PotEng = -3971.7039 E_bond = 0.4605 E_angle = 2.3505
	+E_dihed = 0.3200 E_impro = 0.0000 E_vdwl = 810.5625
	+E_coul = 14722.5830 E_long = -19507.9805 Press = 1108.5871
	+Volume = 10947.1695
	+SHAKE stats (type/ave/delta) on step 1875000
	+ 2 1.08992 5.12634e-07
	+ 4 0.944933 0
	+ 5 0.99993 4.14764e-06
	+ 6 109.47 0.000363176
	+---------------- Step 1875000 ----- CPU = 6248.1082 (sec) ----------------
	+TotEng = -3413.0209 KinEng = 623.0621 Temp = 287.6483
	+PotEng = -4036.0830 E_bond = 0.4842 E_angle = 2.7504
	+E_dihed = 0.5622 E_impro = 0.0000 E_vdwl = 800.9328
	+E_coul = 14670.2781 E_long = -19511.0908 Press = 251.5897
	+Volume = 11076.2156
	+SHAKE stats (type/ave/delta) on step 1880000
	+ 2 1.08986 4.19538e-07
	+ 4 0.944876 0
	+ 5 0.99987 4.75864e-06
	+ 6 109.47 0.000545248
	+---------------- Step 1880000 ----- CPU = 6263.6869 (sec) ----------------
	+TotEng = -3342.6503 KinEng = 657.0358 Temp = 303.3329
	+PotEng = -3999.6862 E_bond = 0.2127 E_angle = 2.4129
	+E_dihed = 0.2307 E_impro = 0.0000 E_vdwl = 758.3671
	+E_coul = 14751.6229 E_long = -19512.5324 Press = -203.4720
	+Volume = 11029.0598
	+SHAKE stats (type/ave/delta) on step 1885000
	+ 2 1.09011 3.55543e-08
	+ 4 0.945092 0
	+ 5 1.0001 3.42239e-06
	+ 6 109.47 0.000346806
	+---------------- Step 1885000 ----- CPU = 6279.2386 (sec) ----------------
	+TotEng = -3345.8401 KinEng = 653.7697 Temp = 301.8250
	+PotEng = -3999.6098 E_bond = 0.9297 E_angle = 4.2092
	+E_dihed = 0.2509 E_impro = 0.0000 E_vdwl = 750.4711
	+E_coul = 14756.7356 E_long = -19512.2064 Press = -157.6544
	+Volume = 10894.8150
	+SHAKE stats (type/ave/delta) on step 1890000
	+ 2 1.09 2.95717e-07
	+ 4 0.945002 0
	+ 5 1 4.66319e-06
	+ 6 109.47 0.000412476
	+---------------- Step 1890000 ----- CPU = 6294.7359 (sec) ----------------
	+TotEng = -3268.0542 KinEng = 681.0696 Temp = 314.4285
	+PotEng = -3949.1238 E_bond = 0.8175 E_angle = 2.9030
	+E_dihed = 1.2326 E_impro = 0.0000 E_vdwl = 726.3924
	+E_coul = 14831.3204 E_long = -19511.7897 Press = -663.9049
	+Volume = 11061.6548
	+SHAKE stats (type/ave/delta) on step 1895000
	+ 2 1.08995 8.0852e-07
	+ 4 0.94496 0
	+ 5 0.999958 6.48099e-06
	+ 6 109.47 0.000541785
	+---------------- Step 1895000 ----- CPU = 6310.2056 (sec) ----------------
	+TotEng = -3367.4580 KinEng = 663.3756 Temp = 306.2598
	+PotEng = -4030.8336 E_bond = 0.0406 E_angle = 2.0757
	+E_dihed = 0.1996 E_impro = 0.0000 E_vdwl = 714.3061
	+E_coul = 14764.0315 E_long = -19511.4871 Press = -1083.3810
	+Volume = 10834.7001
	+SHAKE stats (type/ave/delta) on step 1900000
	+ 2 1.09008 2.05204e-06
	+ 4 0.945065 0
	+ 5 1.00007 7.57725e-06
	+ 6 109.47 0.000946941
	+---------------- Step 1900000 ----- CPU = 6325.9602 (sec) ----------------
	+TotEng = -3390.3579 KinEng = 612.4367 Temp = 282.7429
	+PotEng = -4002.7946 E_bond = 2.1644 E_angle = 1.9514
	+E_dihed = 0.8372 E_impro = 0.0000 E_vdwl = 775.9001
	+E_coul = 14729.5018 E_long = -19513.1494 Press = -63.5644
	+Volume = 10945.8378
	+SHAKE stats (type/ave/delta) on step 1905000
	+ 2 1.09004 9.4131e-07
	+ 4 0.94503 0
	+ 5 1.00003 4.21267e-06
	+ 6 109.47 0.00045403
	+---------------- Step 1905000 ----- CPU = 6342.6572 (sec) ----------------
	+TotEng = -3369.6338 KinEng = 646.6652 Temp = 298.5451
	+PotEng = -4016.2990 E_bond = 0.3056 E_angle = 1.0813
	+E_dihed = 0.6573 E_impro = 0.0000 E_vdwl = 772.8842
	+E_coul = 14721.7761 E_long = -19513.0035 Press = 151.7364
	+Volume = 10835.2641
	+SHAKE stats (type/ave/delta) on step 1910000
	+ 2 1.09005 1.00007e-06
	+ 4 0.945041 0
	+ 5 1.00004 4.58951e-06
	+ 6 109.47 0.00053268
	+---------------- Step 1910000 ----- CPU = 6359.3657 (sec) ----------------
	+TotEng = -3390.2411 KinEng = 649.8936 Temp = 300.0355
	+PotEng = -4040.1347 E_bond = 0.9579 E_angle = 3.7232
	+E_dihed = 0.3167 E_impro = 0.0000 E_vdwl = 728.8780
	+E_coul = 14737.0575 E_long = -19511.0679 Press = -1359.1274
	+Volume = 11103.6002
	+SHAKE stats (type/ave/delta) on step 1915000
	+ 2 1.08986 8.94922e-07
	+ 4 0.944878 0
	+ 5 0.999873 4.67114e-06
	+ 6 109.47 0.000420519
	+---------------- Step 1915000 ----- CPU = 6376.1927 (sec) ----------------
	+TotEng = -3318.3936 KinEng = 641.4667 Temp = 296.1451
	+PotEng = -3959.8604 E_bond = 0.3880 E_angle = 1.9104
	+E_dihed = 1.0954 E_impro = 0.0000 E_vdwl = 793.4530
	+E_coul = 14754.3119 E_long = -19511.0191 Press = 957.1988
	+Volume = 10855.7052
	+SHAKE stats (type/ave/delta) on step 1920000
	+ 2 1.09002 2.36816e-06
	+ 4 0.945017 0
	+ 5 1.00002 9.87474e-06
	+ 6 109.47 0.000830717
	+---------------- Step 1920000 ----- CPU = 6393.2377 (sec) ----------------
	+TotEng = -3340.3835 KinEng = 639.6087 Temp = 295.2874
	+PotEng = -3979.9923 E_bond = 0.5550 E_angle = 4.1923
	+E_dihed = 0.1355 E_impro = 0.0000 E_vdwl = 825.4439
	+E_coul = 14703.7240 E_long = -19514.0429 Press = 1306.9406
	+Volume = 11083.0536
	+SHAKE stats (type/ave/delta) on step 1925000
	+ 2 1.08996 2.84609e-06
	+ 4 0.944967 0
	+ 5 0.999966 1.5484e-05
	+ 6 109.47 0.00168325
	+---------------- Step 1925000 ----- CPU = 6410.3925 (sec) ----------------
	+TotEng = -3408.3755 KinEng = 605.9272 Temp = 279.7377
	+PotEng = -4014.3027 E_bond = 0.2723 E_angle = 1.5951
	+E_dihed = 0.1231 E_impro = 0.0000 E_vdwl = 780.1005
	+E_coul = 14716.4330 E_long = -19512.8268 Press = -191.3898
	+Volume = 11027.1794
	+SHAKE stats (type/ave/delta) on step 1930000
	+ 2 1.09 1.93513e-07
	+ 4 0.944996 0
	+ 5 0.999997 4.737e-06
	+ 6 109.47 0.000332225
	+---------------- Step 1930000 ----- CPU = 6427.4155 (sec) ----------------
	+TotEng = -3419.7283 KinEng = 638.6684 Temp = 294.8532
	+PotEng = -4058.3967 E_bond = 0.0563 E_angle = 4.1818
	+E_dihed = 0.3166 E_impro = 0.0000 E_vdwl = 762.9103
	+E_coul = 14688.2645 E_long = -19514.1261 Press = -764.3229
	+Volume = 10983.5402
	+SHAKE stats (type/ave/delta) on step 1935000
	+ 2 1.08996 5.27161e-07
	+ 4 0.944962 0
	+ 5 0.999961 5.62967e-06
	+ 6 109.47 0.000447952
	+---------------- Step 1935000 ----- CPU = 6444.0931 (sec) ----------------
	+TotEng = -3337.8367 KinEng = 649.3621 Temp = 299.7902
	+PotEng = -3987.1988 E_bond = 0.2550 E_angle = 4.3441
	+E_dihed = 0.7617 E_impro = 0.0000 E_vdwl = 770.5168
	+E_coul = 14749.4709 E_long = -19512.5473 Press = -211.7633
	+Volume = 11188.0503
	+SHAKE stats (type/ave/delta) on step 1940000
	+ 2 1.08997 2.01781e-07
	+ 4 0.944977 0
	+ 5 0.999977 5.27798e-06
	+ 6 109.47 0.00058318
	+---------------- Step 1940000 ----- CPU = 6460.6707 (sec) ----------------
	+TotEng = -3378.7966 KinEng = 636.2137 Temp = 293.7199
	+PotEng = -4015.0102 E_bond = 0.1592 E_angle = 4.9828
	+E_dihed = 0.4262 E_impro = 0.0000 E_vdwl = 788.4836
	+E_coul = 14702.8648 E_long = -19511.9268 Press = -19.0946
	+Volume = 11077.8809
	+SHAKE stats (type/ave/delta) on step 1945000
	+ 2 1.09002 1.4701e-06
	+ 4 0.945013 0
	+ 5 1.00001 8.886e-06
	+ 6 109.47 0.00111802
	+---------------- Step 1945000 ----- CPU = 6477.7333 (sec) ----------------
	+TotEng = -3420.2031 KinEng = 654.1661 Temp = 302.0080
	+PotEng = -4074.3692 E_bond = 0.4580 E_angle = 2.9935
	+E_dihed = 0.9754 E_impro = 0.0000 E_vdwl = 762.7256
	+E_coul = 14669.1270 E_long = -19510.6487 Press = -469.8140
	+Volume = 10814.9971
	+SHAKE stats (type/ave/delta) on step 1950000
	+ 2 1.09014 7.30325e-07
	+ 4 0.945123 0
	+ 5 1.00013 6.33701e-06
	+ 6 109.47 0.000612406
	+---------------- Step 1950000 ----- CPU = 6495.0977 (sec) ----------------
	+TotEng = -3376.7629 KinEng = 609.0875 Temp = 281.1966
	+PotEng = -3985.8504 E_bond = 0.1761 E_angle = 3.7016
	+E_dihed = 1.3416 E_impro = 0.0000 E_vdwl = 770.6387
	+E_coul = 14749.8028 E_long = -19511.5112 Press = 278.8013
	+Volume = 10968.6569
	+SHAKE stats (type/ave/delta) on step 1955000
	+ 2 1.08998 1.48468e-07
	+ 4 0.94498 0
	+ 5 0.99998 3.73217e-06
	+ 6 109.47 0.000480051
	+---------------- Step 1955000 ----- CPU = 6512.9392 (sec) ----------------
	+TotEng = -3321.0039 KinEng = 633.0808 Temp = 292.2736
	+PotEng = -3954.0847 E_bond = 3.6844 E_angle = 3.4744
	+E_dihed = 1.1021 E_impro = 0.0000 E_vdwl = 777.4326
	+E_coul = 14772.2736 E_long = -19512.0517 Press = 693.4869
	+Volume = 10789.0521
	+SHAKE stats (type/ave/delta) on step 1960000
	+ 2 1.0901 4.99726e-07
	+ 4 0.945085 0
	+ 5 1.00009 5.57919e-06
	+ 6 109.47 0.000495648
	+---------------- Step 1960000 ----- CPU = 6530.2275 (sec) ----------------
	+TotEng = -3318.7492 KinEng = 662.6386 Temp = 305.9195
	+PotEng = -3981.3878 E_bond = 1.2305 E_angle = 3.5560
	+E_dihed = 0.2364 E_impro = 0.0000 E_vdwl = 724.0190
	+E_coul = 14802.3309 E_long = -19512.7606 Press = -404.7056
	+Volume = 10701.8092
	+SHAKE stats (type/ave/delta) on step 1965000
	+ 2 1.08997 3.07324e-06
	+ 4 0.944976 0
	+ 5 0.999978 1.3546e-05
	+ 6 109.47 0.00129362
	+---------------- Step 1965000 ----- CPU = 6547.5034 (sec) ----------------
	+TotEng = -3413.0454 KinEng = 616.8794 Temp = 284.7939
	+PotEng = -4029.9248 E_bond = 0.2306 E_angle = 3.9826
	+E_dihed = 0.2964 E_impro = 0.0000 E_vdwl = 747.9056
	+E_coul = 14730.9453 E_long = -19513.2853 Press = -408.2787
	+Volume = 10741.5262
	+SHAKE stats (type/ave/delta) on step 1970000
	+ 2 1.08989 2.30901e-07
	+ 4 0.944902 0
	+ 5 0.999897 3.26377e-06
	+ 6 109.47 0.00036734
	+---------------- Step 1970000 ----- CPU = 6564.2814 (sec) ----------------
	+TotEng = -3368.4365 KinEng = 638.4154 Temp = 294.7364
	+PotEng = -4006.8519 E_bond = 0.0384 E_angle = 1.6043
	+E_dihed = 0.8572 E_impro = 0.0000 E_vdwl = 798.4551
	+E_coul = 14704.3980 E_long = -19512.2049 Press = 555.7354
	+Volume = 10869.4128
	+SHAKE stats (type/ave/delta) on step 1975000
	+ 2 1.0899 1.46704e-07
	+ 4 0.944911 0
	+ 5 0.999906 4.98048e-06
	+ 6 109.47 0.000416649
	+---------------- Step 1975000 ----- CPU = 6581.6027 (sec) ----------------
	+TotEng = -3304.9518 KinEng = 656.5985 Temp = 303.1310
	+PotEng = -3961.5503 E_bond = 0.0219 E_angle = 4.6168
	+E_dihed = 0.9068 E_impro = 0.0000 E_vdwl = 769.1442
	+E_coul = 14776.4159 E_long = -19512.6558 Press = 588.3129
	+Volume = 10732.9053
	+SHAKE stats (type/ave/delta) on step 1980000
	+ 2 1.0899 1.6323e-06
	+ 4 0.944913 0
	+ 5 0.999909 1.17229e-05
	+ 6 109.47 0.000787998
	+---------------- Step 1980000 ----- CPU = 6598.8563 (sec) ----------------
	+TotEng = -3368.3145 KinEng = 604.7414 Temp = 279.1902
	+PotEng = -3973.0559 E_bond = 2.6222 E_angle = 2.8302
	+E_dihed = 1.4423 E_impro = 0.0000 E_vdwl = 703.2093
	+E_coul = 14828.5242 E_long = -19511.6841 Press = -1196.1222
	+Volume = 11064.7050
	+SHAKE stats (type/ave/delta) on step 1985000
	+ 2 1.08988 1.93539e-06
	+ 4 0.944893 0
	+ 5 0.999887 6.01261e-06
	+ 6 109.47 0.000631023
	+---------------- Step 1985000 ----- CPU = 6615.7149 (sec) ----------------
	+TotEng = -3310.9103 KinEng = 678.9499 Temp = 313.4499
	+PotEng = -3989.8603 E_bond = 0.7019 E_angle = 2.8634
	+E_dihed = 0.5568 E_impro = 0.0000 E_vdwl = 781.9117
	+E_coul = 14736.3696 E_long = -19512.2637 Press = 31.9553
	+Volume = 11046.6706
	+SHAKE stats (type/ave/delta) on step 1990000
	+ 2 1.09002 1.09982e-07
	+ 4 0.945018 0
	+ 5 1.00002 4.45731e-06
	+ 6 109.47 0.000349509
	+---------------- Step 1990000 ----- CPU = 6632.5817 (sec) ----------------
	+TotEng = -3356.8097 KinEng = 638.5644 Temp = 294.8052
	+PotEng = -3995.3741 E_bond = 0.0890 E_angle = 1.6410
	+E_dihed = 0.1482 E_impro = 0.0000 E_vdwl = 733.2787
	+E_coul = 14780.9666 E_long = -19511.4976 Press = -737.9108
	+Volume = 10945.8784
	+SHAKE stats (type/ave/delta) on step 1995000
	+ 2 1.08979 2.83458e-07
	+ 4 0.944817 0
	+ 5 0.999807 4.15407e-06
	+ 6 109.47 0.000372194
	+---------------- Step 1995000 ----- CPU = 6649.2462 (sec) ----------------
	+TotEng = -3375.8344 KinEng = 624.3968 Temp = 288.2645
	+PotEng = -4000.2312 E_bond = 0.1706 E_angle = 2.2810
	+E_dihed = 1.0771 E_impro = 0.0000 E_vdwl = 801.2163
	+E_coul = 14707.1073 E_long = -19512.0836 Press = 528.0814
	+Volume = 10936.5990
	+SHAKE stats (type/ave/delta) on step 2000000
	+ 2 1.0899 1.61811e-06
	+ 4 0.944917 0
	+ 5 0.999913 8.89618e-06
	+ 6 109.47 0.000664296
	+---------------- Step 2000000 ----- CPU = 6665.7735 (sec) ----------------
	+TotEng = -3303.5021 KinEng = 668.3174 Temp = 308.5412
	+PotEng = -3971.8194 E_bond = 0.5456 E_angle = 4.1823
	+E_dihed = 1.4825 E_impro = 0.0000 E_vdwl = 754.2972
	+E_coul = 14778.8344 E_long = -19511.1616 Press = -820.8377
	+Volume = 11375.2720
	+SHAKE stats (type/ave/delta) on step 2005000
	+ 2 1.08992 9.13089e-07
	+ 4 0.944932 0
	+ 5 0.999929 1.08304e-05
	+ 6 109.47 0.000740484
	+---------------- Step 2005000 ----- CPU = 6681.1603 (sec) ----------------
	+TotEng = -3326.6445 KinEng = 656.8381 Temp = 303.2416
	+PotEng = -3983.4826 E_bond = 0.1414 E_angle = 7.0850
	+E_dihed = 1.5248 E_impro = 0.0000 E_vdwl = 763.1925
	+E_coul = 14754.7345 E_long = -19510.1608 Press = -74.5278
	+Volume = 11065.9162
	+SHAKE stats (type/ave/delta) on step 2010000
	+ 2 1.08993 5.86183e-08
	+ 4 0.944939 0
	+ 5 0.999937 4.48647e-06
	+ 6 109.47 0.000360749
	+---------------- Step 2010000 ----- CPU = 6697.0762 (sec) ----------------
	+TotEng = -3317.2882 KinEng = 689.1978 Temp = 318.1811
	+PotEng = -4006.4860 E_bond = 0.7918 E_angle = 4.0042
	+E_dihed = 0.9402 E_impro = 0.0000 E_vdwl = 781.8497
	+E_coul = 14718.2492 E_long = -19512.3211 Press = 3.9850
	+Volume = 11125.7271
	+SHAKE stats (type/ave/delta) on step 2015000
	+ 2 1.08992 7.27297e-07
	+ 4 0.94493 0
	+ 5 0.999927 5.95361e-06
	+ 6 109.47 0.000533561
	+---------------- Step 2015000 ----- CPU = 6712.5555 (sec) ----------------
	+TotEng = -3353.7431 KinEng = 668.7161 Temp = 308.7253
	+PotEng = -4022.4592 E_bond = 0.8560 E_angle = 2.0724
	+E_dihed = 1.0321 E_impro = 0.0000 E_vdwl = 804.8374
	+E_coul = 14682.0229 E_long = -19513.2799 Press = 571.1476
	+Volume = 11038.2912
	+SHAKE stats (type/ave/delta) on step 2020000
	+ 2 1.09004 6.41371e-06
	+ 4 0.945034 0
	+ 5 1.00004 1.65963e-05
	+ 6 109.47 0.00164011
	+---------------- Step 2020000 ----- CPU = 6727.9597 (sec) ----------------
	+TotEng = -3358.4293 KinEng = 672.3815 Temp = 310.4175
	+PotEng = -4030.8108 E_bond = 1.0203 E_angle = 3.9201
	+E_dihed = 1.3722 E_impro = 0.0000 E_vdwl = 708.6454
	+E_coul = 14765.2414 E_long = -19511.0102 Press = -1352.4597
	+Volume = 10894.4237
	+SHAKE stats (type/ave/delta) on step 2025000
	+ 2 1.09004 9.50027e-07
	+ 4 0.945033 0
	+ 5 1.00004 6.78281e-06
	+ 6 109.47 0.000618777
	+---------------- Step 2025000 ----- CPU = 6743.6180 (sec) ----------------
	+TotEng = -3312.4007 KinEng = 669.8683 Temp = 309.2572
	+PotEng = -3982.2690 E_bond = 0.3038 E_angle = 3.8928
	+E_dihed = 0.1310 E_impro = 0.0000 E_vdwl = 786.7376
	+E_coul = 14737.3028 E_long = -19510.6370 Press = 620.8818
	+Volume = 10797.5887
	+SHAKE stats (type/ave/delta) on step 2030000
	+ 2 1.09004 1.8774e-06
	+ 4 0.945038 0
	+ 5 1.00004 6.76473e-06
	+ 6 109.47 0.000696526
	+---------------- Step 2030000 ----- CPU = 6760.4522 (sec) ----------------
	+TotEng = -3255.7256 KinEng = 635.9091 Temp = 293.5793
	+PotEng = -3891.6347 E_bond = 1.5297 E_angle = 5.1364
	+E_dihed = 0.1895 E_impro = 0.0000 E_vdwl = 680.8214
	+E_coul = 14931.3981 E_long = -19510.7098 Press = -775.2504
	+Volume = 10861.2314
	+SHAKE stats (type/ave/delta) on step 2035000
	+ 2 1.09 1.65261e-06
	+ 4 0.944999 0
	+ 5 1 8.86545e-06
	+ 6 109.47 0.000652926
	+---------------- Step 2035000 ----- CPU = 6778.0934 (sec) ----------------
	+TotEng = -3311.3788 KinEng = 669.0827 Temp = 308.8946
	+PotEng = -3980.4615 E_bond = 0.4687 E_angle = 5.7520
	+E_dihed = 0.3396 E_impro = 0.0000 E_vdwl = 795.6444
	+E_coul = 14727.6557 E_long = -19510.3219 Press = 500.6096
	+Volume = 11161.8085
	+SHAKE stats (type/ave/delta) on step 2040000
	+ 2 1.08989 2.26101e-06
	+ 4 0.944903 0
	+ 5 0.999898 6.68504e-06
	+ 6 109.47 0.000521516
	+---------------- Step 2040000 ----- CPU = 6795.2033 (sec) ----------------
	+TotEng = -3315.8916 KinEng = 630.2413 Temp = 290.9627
	+PotEng = -3946.1328 E_bond = 1.0757 E_angle = 5.1655
	+E_dihed = 0.5871 E_impro = 0.0000 E_vdwl = 729.4047
	+E_coul = 14828.2100 E_long = -19510.5758 Press = -723.2509
	+Volume = 11204.1665
	+SHAKE stats (type/ave/delta) on step 2045000
	+ 2 1.09007 9.38291e-07
	+ 4 0.945065 0
	+ 5 1.00007 8.60052e-06
	+ 6 109.47 0.000774308
	+---------------- Step 2045000 ----- CPU = 6812.5879 (sec) ----------------
	+TotEng = -3360.3237 KinEng = 627.8304 Temp = 289.8497
	+PotEng = -3988.1542 E_bond = 0.0749 E_angle = 4.9626
	+E_dihed = 0.1600 E_impro = 0.0000 E_vdwl = 761.5831
	+E_coul = 14756.8552 E_long = -19511.7900 Press = -155.2502
	+Volume = 10925.7957
	+SHAKE stats (type/ave/delta) on step 2050000
	+ 2 1.08999 8.0654e-07
	+ 4 0.944994 0
	+ 5 0.999994 9.19963e-06
	+ 6 109.47 0.000746602
	+---------------- Step 2050000 ----- CPU = 6829.5747 (sec) ----------------
	+TotEng = -3331.0365 KinEng = 671.2489 Temp = 309.8946
	+PotEng = -4002.2853 E_bond = 2.1205 E_angle = 3.9064
	+E_dihed = 0.7248 E_impro = 0.0000 E_vdwl = 734.0738
	+E_coul = 14768.3019 E_long = -19511.4127 Press = -200.4542
	+Volume = 10715.9227
	+SHAKE stats (type/ave/delta) on step 2055000
	+ 2 1.09008 1.14923e-06
	+ 4 0.945068 0
	+ 5 1.00007 7.45819e-06
	+ 6 109.47 0.000558633
	+---------------- Step 2055000 ----- CPU = 6846.5274 (sec) ----------------
	+TotEng = -3375.6013 KinEng = 645.0161 Temp = 297.7838
	+PotEng = -4020.6174 E_bond = 0.0787 E_angle = 3.1411
	+E_dihed = 0.4679 E_impro = 0.0000 E_vdwl = 760.1986
	+E_coul = 14726.2592 E_long = -19510.7629 Press = -249.1597
	+Volume = 10930.9517
	+SHAKE stats (type/ave/delta) on step 2060000
	+ 2 1.09 1.64818e-06
	+ 4 0.945003 0
	+ 5 1 8.6375e-06
	+ 6 109.47 0.000762168
	+---------------- Step 2060000 ----- CPU = 6863.5227 (sec) ----------------
	+TotEng = -3389.3605 KinEng = 646.7117 Temp = 298.5666
	+PotEng = -4036.0722 E_bond = 0.7687 E_angle = 5.6309
	+E_dihed = 1.3766 E_impro = 0.0000 E_vdwl = 788.6075
	+E_coul = 14681.8646 E_long = -19514.3205 Press = -247.9644
	+Volume = 11107.7181
	+SHAKE stats (type/ave/delta) on step 2065000
	+ 2 1.09 1.0024e-06
	+ 4 0.945002 0
	+ 5 1 5.37811e-06
	+ 6 109.47 0.000411224
	+---------------- Step 2065000 ----- CPU = 6880.6004 (sec) ----------------
	+TotEng = -3325.4620 KinEng = 660.5502 Temp = 304.9554
	+PotEng = -3986.0123 E_bond = 0.5517 E_angle = 3.5530
	+E_dihed = 0.2012 E_impro = 0.0000 E_vdwl = 749.4812
	+E_coul = 14773.0569 E_long = -19512.8562 Press = -481.8974
	+Volume = 11033.3030
	+SHAKE stats (type/ave/delta) on step 2070000
	+ 2 1.08995 2.021e-06
	+ 4 0.94496 0
	+ 5 0.999959 1.02328e-05
	+ 6 109.47 0.000933059
	+---------------- Step 2070000 ----- CPU = 6897.5066 (sec) ----------------
	+TotEng = -3355.0552 KinEng = 634.2660 Temp = 292.8208
	+PotEng = -3989.3212 E_bond = 0.6592 E_angle = 4.5766
	+E_dihed = 1.7735 E_impro = 0.0000 E_vdwl = 798.1230
	+E_coul = 14717.6843 E_long = -19512.1379 Press = 884.5812
	+Volume = 10771.0432
	+SHAKE stats (type/ave/delta) on step 2075000
	+ 2 1.09005 4.2869e-07
	+ 4 0.945043 0
	+ 5 1.00005 4.53533e-06
	+ 6 109.47 0.000468027
	+---------------- Step 2075000 ----- CPU = 6913.9817 (sec) ----------------
	+TotEng = -3340.9245 KinEng = 638.7180 Temp = 294.8761
	+PotEng = -3979.6425 E_bond = 1.3299 E_angle = 4.3148
	+E_dihed = 0.5129 E_impro = 0.0000 E_vdwl = 700.5735
	+E_coul = 14826.5806 E_long = -19512.9541 Press = -1864.5155
	+Volume = 11216.3182
	+SHAKE stats (type/ave/delta) on step 2080000
	+ 2 1.08989 1.88189e-06
	+ 4 0.944902 0
	+ 5 0.999898 5.95718e-06
	+ 6 109.47 0.000781305
	+---------------- Step 2080000 ----- CPU = 6930.2935 (sec) ----------------
	+TotEng = -3374.2918 KinEng = 665.8435 Temp = 307.3991
	+PotEng = -4040.1354 E_bond = 1.0422 E_angle = 2.3561
	+E_dihed = 0.9032 E_impro = 0.0000 E_vdwl = 739.6634
	+E_coul = 14724.8651 E_long = -19508.9654 Press = -779.3082
	+Volume = 10893.5306
	+SHAKE stats (type/ave/delta) on step 2085000
	+ 2 1.09003 1.55592e-06
	+ 4 0.945023 0
	+ 5 1.00003 6.26506e-06
	+ 6 109.47 0.000701372
	+---------------- Step 2085000 ----- CPU = 6946.6085 (sec) ----------------
	+TotEng = -3327.5714 KinEng = 664.3295 Temp = 306.7002
	+PotEng = -3991.9009 E_bond = 1.9135 E_angle = 5.4831
	+E_dihed = 1.2872 E_impro = 0.0000 E_vdwl = 754.3941
	+E_coul = 14753.8134 E_long = -19508.7922 Press = -24.7718
	+Volume = 10903.5013
	+SHAKE stats (type/ave/delta) on step 2090000
	+ 2 1.08997 5.22296e-07
	+ 4 0.944975 0
	+ 5 0.999974 5.85966e-06
	+ 6 109.47 0.000460519
	+---------------- Step 2090000 ----- CPU = 6963.0558 (sec) ----------------
	+TotEng = -3331.4355 KinEng = 659.1870 Temp = 304.3260
	+PotEng = -3990.6224 E_bond = 0.8227 E_angle = 4.8331
	+E_dihed = 1.3431 E_impro = 0.0000 E_vdwl = 751.2158
	+E_coul = 14765.4645 E_long = -19514.3017 Press = -392.1298
	+Volume = 11095.9079
	+SHAKE stats (type/ave/delta) on step 2095000
	+ 2 1.08993 7.55031e-07
	+ 4 0.944938 0
	+ 5 0.999935 6.03406e-06
	+ 6 109.47 0.000435085
	+---------------- Step 2095000 ----- CPU = 6979.7429 (sec) ----------------
	+TotEng = -3382.8787 KinEng = 641.2443 Temp = 296.0424
	+PotEng = -4024.1230 E_bond = 0.4222 E_angle = 7.2412
	+E_dihed = 0.4037 E_impro = 0.0000 E_vdwl = 846.6877
	+E_coul = 14631.6852 E_long = -19510.5630 Press = 1069.6973
	+Volume = 11102.3350
	+SHAKE stats (type/ave/delta) on step 2100000
	+ 2 1.09003 9.18338e-07
	+ 4 0.945025 0
	+ 5 1.00003 3.98848e-06
	+ 6 109.47 0.000427326
	+---------------- Step 2100000 ----- CPU = 6996.5236 (sec) ----------------
	+TotEng = -3319.8232 KinEng = 636.5571 Temp = 293.8785
	+PotEng = -3956.3804 E_bond = 1.2098 E_angle = 4.8052
	+E_dihed = 0.4435 E_impro = 0.0000 E_vdwl = 758.2532
	+E_coul = 14792.8240 E_long = -19513.9160 Press = -266.5782
	+Volume = 11058.9951
	+SHAKE stats (type/ave/delta) on step 2105000
	+ 2 1.08996 1.11745e-06
	+ 4 0.944965 0
	+ 5 0.999964 5.20504e-06
	+ 6 109.47 0.000543108
	+---------------- Step 2105000 ----- CPU = 7013.2414 (sec) ----------------
	+TotEng = -3249.0017 KinEng = 662.8215 Temp = 306.0040
	+PotEng = -3911.8233 E_bond = 0.2952 E_angle = 3.9603
	+E_dihed = 0.1986 E_impro = 0.0000 E_vdwl = 734.5168
	+E_coul = 14858.9324 E_long = -19509.7265 Press = -262.8250
	+Volume = 11138.4182
	+SHAKE stats (type/ave/delta) on step 2110000
	+ 2 1.09006 3.69276e-06
	+ 4 0.945055 0
	+ 5 1.00006 9.45829e-06
	+ 6 109.47 0.000951951
	+---------------- Step 2110000 ----- CPU = 7030.0994 (sec) ----------------
	+TotEng = -3427.7392 KinEng = 652.7335 Temp = 301.3466
	+PotEng = -4080.4727 E_bond = 0.0024 E_angle = 5.3476
	+E_dihed = 0.4044 E_impro = 0.0000 E_vdwl = 758.2092
	+E_coul = 14668.0999 E_long = -19512.5361 Press = -758.5565
	+Volume = 10921.3522
	+SHAKE stats (type/ave/delta) on step 2115000
	+ 2 1.09 1.06979e-06
	+ 4 0.945 0
	+ 5 1 6.50905e-06
	+ 6 109.47 0.000544789
	+---------------- Step 2115000 ----- CPU = 7046.8365 (sec) ----------------
	+TotEng = -3347.5213 KinEng = 660.9306 Temp = 305.1310
	+PotEng = -4008.4519 E_bond = 1.0689 E_angle = 4.2128
	+E_dihed = 0.3574 E_impro = 0.0000 E_vdwl = 760.9394
	+E_coul = 14736.2373 E_long = -19511.2678 Press = -543.1429
	+Volume = 11145.1508
	+SHAKE stats (type/ave/delta) on step 2120000
	+ 2 1.09001 2.47325e-06
	+ 4 0.94501 0
	+ 5 1.00001 7.04276e-06
	+ 6 109.47 0.000519549
	+---------------- Step 2120000 ----- CPU = 7063.8810 (sec) ----------------
	+TotEng = -3381.1367 KinEng = 616.0473 Temp = 284.4098
	+PotEng = -3997.1840 E_bond = 0.0871 E_angle = 4.1665
	+E_dihed = 0.4973 E_impro = 0.0000 E_vdwl = 757.6911
	+E_coul = 14749.5324 E_long = -19509.1584 Press = -447.6729
	+Volume = 11039.1997
	+SHAKE stats (type/ave/delta) on step 2125000
	+ 2 1.08996 2.34101e-07
	+ 4 0.944966 0
	+ 5 0.999965 3.39569e-06
	+ 6 109.47 0.000352313
	+---------------- Step 2125000 ----- CPU = 7081.1833 (sec) ----------------
	+TotEng = -3345.8077 KinEng = 650.5348 Temp = 300.3316
	+PotEng = -3996.3425 E_bond = 0.0013 E_angle = 6.7886
	+E_dihed = 1.1543 E_impro = 0.0000 E_vdwl = 702.1009
	+E_coul = 14804.9102 E_long = -19511.2978 Press = -1146.9373
	+Volume = 10949.3248
	+SHAKE stats (type/ave/delta) on step 2130000
	+ 2 1.09012 2.34405e-06
	+ 4 0.945104 0
	+ 5 1.00011 5.93524e-06
	+ 6 109.47 0.000418236
	+---------------- Step 2130000 ----- CPU = 7096.8580 (sec) ----------------
	+TotEng = -3372.6054 KinEng = 641.6594 Temp = 296.2341
	+PotEng = -4014.2648 E_bond = 0.2719 E_angle = 4.4212
	+E_dihed = 0.3250 E_impro = 0.0000 E_vdwl = 760.5570
	+E_coul = 14730.6093 E_long = -19510.4492 Press = -316.1642
	+Volume = 11065.6750
	+SHAKE stats (type/ave/delta) on step 2135000
	+ 2 1.08998 2.19288e-06
	+ 4 0.944983 0
	+ 5 0.999982 5.94064e-06
	+ 6 109.47 0.000577224
	+---------------- Step 2135000 ----- CPU = 7112.7318 (sec) ----------------
	+TotEng = -3317.2920 KinEng = 647.7524 Temp = 299.0470
	+PotEng = -3965.0444 E_bond = 0.2683 E_angle = 7.6485
	+E_dihed = 0.1332 E_impro = 0.0000 E_vdwl = 749.8749
	+E_coul = 14788.3290 E_long = -19511.2983 Press = -391.0497
	+Volume = 11104.0579
	+SHAKE stats (type/ave/delta) on step 2140000
	+ 2 1.08994 5.85899e-07
	+ 4 0.944951 0
	+ 5 0.999949 3.8853e-06
	+ 6 109.47 0.000379124
	+---------------- Step 2140000 ----- CPU = 7127.9995 (sec) ----------------
	+TotEng = -3344.6136 KinEng = 654.5254 Temp = 302.1739
	+PotEng = -3999.1390 E_bond = 0.0434 E_angle = 2.8739
	+E_dihed = 0.1674 E_impro = 0.0000 E_vdwl = 753.0116
	+E_coul = 14759.7053 E_long = -19514.9406 Press = -338.0558
	+Volume = 11043.0178
	+SHAKE stats (type/ave/delta) on step 2145000
	+ 2 1.09002 3.25593e-07
	+ 4 0.945017 0
	+ 5 1.00002 3.91649e-06
	+ 6 109.47 0.000385553
	+---------------- Step 2145000 ----- CPU = 7143.4565 (sec) ----------------
	+TotEng = -3301.4495 KinEng = 651.6105 Temp = 300.8282
	+PotEng = -3953.0600 E_bond = 1.1082 E_angle = 7.3340
	+E_dihed = 0.3445 E_impro = 0.0000 E_vdwl = 714.1201
	+E_coul = 14832.8783 E_long = -19508.8451 Press = -1089.4137
	+Volume = 11043.0026
	+SHAKE stats (type/ave/delta) on step 2150000
	+ 2 1.08995 1.45625e-06
	+ 4 0.944957 0
	+ 5 0.999955 7.04183e-06
	+ 6 109.47 0.000787706
	+---------------- Step 2150000 ----- CPU = 7158.5065 (sec) ----------------
	+TotEng = -3355.0501 KinEng = 652.0678 Temp = 301.0393
	+PotEng = -4007.1179 E_bond = 1.9156 E_angle = 2.0869
	+E_dihed = 0.2596 E_impro = 0.0000 E_vdwl = 760.6793
	+E_coul = 14741.4431 E_long = -19513.5024 Press = 387.9165
	+Volume = 10800.3131
	+SHAKE stats (type/ave/delta) on step 2155000
	+ 2 1.09019 4.86059e-07
	+ 4 0.945161 0
	+ 5 1.00017 4.97655e-06
	+ 6 109.47 0.000396439
	+---------------- Step 2155000 ----- CPU = 7175.0138 (sec) ----------------
	+TotEng = -3320.8885 KinEng = 645.4184 Temp = 297.9695
	+PotEng = -3966.3069 E_bond = 0.0544 E_angle = 5.3441
	+E_dihed = 1.9110 E_impro = 0.0000 E_vdwl = 700.4922
	+E_coul = 14836.5902 E_long = -19510.6989 Press = -1053.0282
	+Volume = 10947.0325
	+SHAKE stats (type/ave/delta) on step 2160000
	+ 2 1.09002 2.50644e-06
	+ 4 0.94502 0
	+ 5 1.00002 9.89236e-06
	+ 6 109.47 0.000993539
	+---------------- Step 2160000 ----- CPU = 7191.8780 (sec) ----------------
	+TotEng = -3323.1040 KinEng = 634.8153 Temp = 293.0744
	+PotEng = -3957.9193 E_bond = 2.0570 E_angle = 3.9943
	+E_dihed = 1.4726 E_impro = 0.0000 E_vdwl = 701.3485
	+E_coul = 14843.1531 E_long = -19509.9448 Press = -1479.4202
	+Volume = 11052.8346
	+SHAKE stats (type/ave/delta) on step 2165000
	+ 2 1.09004 8.64495e-07
	+ 4 0.945033 0
	+ 5 1.00004 5.31673e-06
	+ 6 109.47 0.000499385
	+---------------- Step 2165000 ----- CPU = 7209.0858 (sec) ----------------
	+TotEng = -3402.6025 KinEng = 650.7805 Temp = 300.4450
	+PotEng = -4053.3829 E_bond = 1.6998 E_angle = 3.0704
	+E_dihed = 0.2697 E_impro = 0.0000 E_vdwl = 761.3278
	+E_coul = 14689.6708 E_long = -19509.4214 Press = -927.5845
	+Volume = 11291.8472
	+SHAKE stats (type/ave/delta) on step 2170000
	+ 2 1.08998 1.59593e-07
	+ 4 0.944982 0
	+ 5 0.999982 5.60691e-06
	+ 6 109.47 0.000359423
	+---------------- Step 2170000 ----- CPU = 7225.9508 (sec) ----------------
	+TotEng = -3309.4792 KinEng = 665.2887 Temp = 307.1430
	+PotEng = -3974.7679 E_bond = 0.4459 E_angle = 4.5921
	+E_dihed = 0.5707 E_impro = 0.0000 E_vdwl = 733.6340
	+E_coul = 14798.5765 E_long = -19512.5873 Press = -845.7246
	+Volume = 10989.1774
	+SHAKE stats (type/ave/delta) on step 2175000
	+ 2 1.08997 3.08246e-08
	+ 4 0.944972 1.55431e-15
	+ 5 0.999972 4.1338e-06
	+ 6 109.47 0.000383419
	+---------------- Step 2175000 ----- CPU = 7242.5911 (sec) ----------------
	+TotEng = -3349.0893 KinEng = 670.7946 Temp = 309.6849
	+PotEng = -4019.8840 E_bond = 0.1811 E_angle = 3.2891
	+E_dihed = 0.2203 E_impro = 0.0000 E_vdwl = 778.4882
	+E_coul = 14706.6215 E_long = -19508.6842 Press = -44.7913
	+Volume = 11045.2823
	+SHAKE stats (type/ave/delta) on step 2180000
	+ 2 1.08995 1.02261e-06
	+ 4 0.944958 0
	+ 5 0.999957 9.78234e-06
	+ 6 109.47 0.00071011
	+---------------- Step 2180000 ----- CPU = 7259.0508 (sec) ----------------
	+TotEng = -3411.9610 KinEng = 602.2460 Temp = 278.0381
	+PotEng = -4014.2069 E_bond = 0.2172 E_angle = 4.4574
	+E_dihed = 0.3588 E_impro = 0.0000 E_vdwl = 768.5731
	+E_coul = 14722.5467 E_long = -19510.3602 Press = -581.6204
	+Volume = 11176.2236
	+SHAKE stats (type/ave/delta) on step 2185000
	+ 2 1.08986 1.8893e-06
	+ 4 0.94488 0
	+ 5 0.999874 7.83423e-06
	+ 6 109.47 0.000779773
	+---------------- Step 2185000 ----- CPU = 7275.8557 (sec) ----------------
	+TotEng = -3338.8403 KinEng = 646.4387 Temp = 298.4405
	+PotEng = -3985.2790 E_bond = 0.2246 E_angle = 2.8743
	+E_dihed = 0.6693 E_impro = 0.0000 E_vdwl = 766.5649
	+E_coul = 14756.3410 E_long = -19511.9531 Press = -120.6141
	+Volume = 11098.1898
	+SHAKE stats (type/ave/delta) on step 2190000
	+ 2 1.08999 1.9369e-06
	+ 4 0.944991 0
	+ 5 0.999992 5.98951e-06
	+ 6 109.47 0.000662089
	+---------------- Step 2190000 ----- CPU = 7292.6703 (sec) ----------------
	+TotEng = -3348.9371 KinEng = 663.3017 Temp = 306.2257
	+PotEng = -4012.2388 E_bond = 1.8714 E_angle = 2.0287
	+E_dihed = 0.6721 E_impro = 0.0000 E_vdwl = 742.5523
	+E_coul = 14752.8707 E_long = -19512.2339 Press = -293.9876
	+Volume = 10799.4250
	+SHAKE stats (type/ave/delta) on step 2195000
	+ 2 1.08996 8.57696e-07
	+ 4 0.944968 0
	+ 5 0.999966 8.11592e-06
	+ 6 109.47 0.000931669
	+---------------- Step 2195000 ----- CPU = 7309.2717 (sec) ----------------
	+TotEng = -3385.9372 KinEng = 632.6277 Temp = 292.0644
	+PotEng = -4018.5649 E_bond = 0.0267 E_angle = 3.6159
	+E_dihed = 0.3153 E_impro = 0.0000 E_vdwl = 812.6217
	+E_coul = 14677.7534 E_long = -19512.8980 Press = 829.8772
	+Volume = 10762.6101
	+SHAKE stats (type/ave/delta) on step 2200000
	+ 2 1.09001 2.87976e-06
	+ 4 0.945011 0
	+ 5 1.00001 1.01524e-05
	+ 6 109.47 0.00100662
	+---------------- Step 2200000 ----- CPU = 7325.6365 (sec) ----------------
	+TotEng = -3340.2461 KinEng = 646.4533 Temp = 298.4473
	+PotEng = -3986.6994 E_bond = 0.0978 E_angle = 2.5774
	+E_dihed = 1.3500 E_impro = 0.0000 E_vdwl = 863.8515
	+E_coul = 14656.1211 E_long = -19510.6972 Press = 1805.1466
	+Volume = 10951.6259
	+SHAKE stats (type/ave/delta) on step 2205000
	+ 2 1.09002 2.43018e-06
	+ 4 0.945015 0
	+ 5 1.00002 1.05573e-05
	+ 6 109.47 0.000686955
	+---------------- Step 2205000 ----- CPU = 7342.2875 (sec) ----------------
	+TotEng = -3317.3373 KinEng = 648.3292 Temp = 299.3133
	+PotEng = -3965.6664 E_bond = 0.3295 E_angle = 3.7801
	+E_dihed = 0.8136 E_impro = 0.0000 E_vdwl = 738.7482
	+E_coul = 14800.0734 E_long = -19509.4114 Press = -204.0888
	+Volume = 10863.9330
	+SHAKE stats (type/ave/delta) on step 2210000
	+ 2 1.09001 5.9768e-07
	+ 4 0.945008 0
	+ 5 1.00001 4.87442e-06
	+ 6 109.47 0.000432223
	+---------------- Step 2210000 ----- CPU = 7359.0123 (sec) ----------------
	+TotEng = -3373.1059 KinEng = 644.5394 Temp = 297.5637
	+PotEng = -4017.6453 E_bond = 0.3673 E_angle = 6.4312
	+E_dihed = 1.0848 E_impro = 0.0000 E_vdwl = 803.9387
	+E_coul = 14681.1777 E_long = -19510.6451 Press = 422.1299
	+Volume = 10974.3890
	+SHAKE stats (type/ave/delta) on step 2215000
	+ 2 1.0901 2.90079e-06
	+ 4 0.945092 0
	+ 5 1.0001 6.5598e-06
	+ 6 109.47 0.000595545
	+---------------- Step 2215000 ----- CPU = 7376.1184 (sec) ----------------
	+TotEng = -3355.5756 KinEng = 654.9156 Temp = 302.3541
	+PotEng = -4010.4913 E_bond = 0.7470 E_angle = 3.2403
	+E_dihed = 0.6189 E_impro = 0.0000 E_vdwl = 780.0247
	+E_coul = 14716.5361 E_long = -19511.6582 Press = -92.6586
	+Volume = 11045.9866
	+SHAKE stats (type/ave/delta) on step 2220000
	+ 2 1.08998 2.5922e-06
	+ 4 0.944987 0
	+ 5 0.999987 1.05262e-05
	+ 6 109.47 0.000650247
	+---------------- Step 2220000 ----- CPU = 7393.1487 (sec) ----------------
	+TotEng = -3347.8681 KinEng = 647.3091 Temp = 298.8424
	+PotEng = -3995.1772 E_bond = 0.0635 E_angle = 4.0804
	+E_dihed = 0.7005 E_impro = 0.0000 E_vdwl = 829.2893
	+E_coul = 14683.0652 E_long = -19512.3761 Press = 1223.2191
	+Volume = 10954.7237
	+SHAKE stats (type/ave/delta) on step 2225000
	+ 2 1.08997 1.77956e-06
	+ 4 0.944977 0
	+ 5 0.999977 1.11477e-05
	+ 6 109.47 0.000851507
	+---------------- Step 2225000 ----- CPU = 7410.6352 (sec) ----------------
	+TotEng = -3328.0103 KinEng = 674.2216 Temp = 311.2670
	+PotEng = -4002.2319 E_bond = 0.5057 E_angle = 3.9360
	+E_dihed = 0.2482 E_impro = 0.0000 E_vdwl = 724.1475
	+E_coul = 14780.2041 E_long = -19511.2734 Press = -1073.5892
	+Volume = 11179.1856
	+SHAKE stats (type/ave/delta) on step 2230000
	+ 2 1.09001 1.10988e-06
	+ 4 0.945006 0
	+ 5 1.00001 7.02409e-06
	+ 6 109.47 0.000585852
	+---------------- Step 2230000 ----- CPU = 7427.5969 (sec) ----------------
	+TotEng = -3322.6616 KinEng = 686.6770 Temp = 317.0173
	+PotEng = -4009.3386 E_bond = 0.2957 E_angle = 5.2905
	+E_dihed = 1.0261 E_impro = 0.0000 E_vdwl = 742.1240
	+E_coul = 14751.6920 E_long = -19509.7669 Press = -397.3695
	+Volume = 10865.0144
	+SHAKE stats (type/ave/delta) on step 2235000
	+ 2 1.08993 7.41621e-07
	+ 4 0.94494 0
	+ 5 0.999937 3.89517e-06
	+ 6 109.47 0.000377526
	+---------------- Step 2235000 ----- CPU = 7444.5926 (sec) ----------------
	+TotEng = -3329.0646 KinEng = 634.0188 Temp = 292.7067
	+PotEng = -3963.0834 E_bond = 0.2854 E_angle = 6.4871
	+E_dihed = 0.1860 E_impro = 0.0000 E_vdwl = 741.1124
	+E_coul = 14800.1833 E_long = -19511.3376 Press = -392.8817
	+Volume = 11096.7759
	+SHAKE stats (type/ave/delta) on step 2240000
	+ 2 1.09004 5.11962e-08
	+ 4 0.945036 0
	+ 5 1.00004 4.02713e-06
	+ 6 109.47 0.000362547
	+---------------- Step 2240000 ----- CPU = 7461.7696 (sec) ----------------
	+TotEng = -3358.9449 KinEng = 631.7013 Temp = 291.6367
	+PotEng = -3990.6463 E_bond = 0.7008 E_angle = 7.0095
	+E_dihed = 0.7389 E_impro = 0.0000 E_vdwl = 713.1320
	+E_coul = 14799.2753 E_long = -19511.5028 Press = -1571.8393
	+Volume = 11172.7182
	+SHAKE stats (type/ave/delta) on step 2245000
	+ 2 1.09012 5.39575e-07
	+ 4 0.945106 0
	+ 5 1.00011 5.45589e-06
	+ 6 109.47 0.000479413
	+---------------- Step 2245000 ----- CPU = 7479.0598 (sec) ----------------
	+TotEng = -3382.8597 KinEng = 652.6793 Temp = 301.3216
	+PotEng = -4035.5389 E_bond = 0.5987 E_angle = 3.0263
	+E_dihed = 1.3046 E_impro = 0.0000 E_vdwl = 785.6608
	+E_coul = 14689.0560 E_long = -19515.1852 Press = 173.1286
	+Volume = 10793.0648
	+SHAKE stats (type/ave/delta) on step 2250000
	+ 2 1.09015 6.11511e-07
	+ 4 0.945132 1.11022e-15
	+ 5 1.00014 4.12491e-06
	+ 6 109.47 0.000380253
	+---------------- Step 2250000 ----- CPU = 7496.0897 (sec) ----------------
	+TotEng = -3276.4266 KinEng = 651.4122 Temp = 300.7366
	+PotEng = -3927.8388 E_bond = 0.0719 E_angle = 5.2908
	+E_dihed = 1.0738 E_impro = 0.0000 E_vdwl = 749.5850
	+E_coul = 14822.6606 E_long = -19506.5210 Press = 245.3642
	+Volume = 10873.1745
	+SHAKE stats (type/ave/delta) on step 2255000
	+ 2 1.09019 4.94101e-07
	+ 4 0.945161 0
	+ 5 1.00017 6.32468e-06
	+ 6 109.47 0.000636753
	+---------------- Step 2255000 ----- CPU = 7511.6922 (sec) ----------------
	+TotEng = -3247.1446 KinEng = 644.8506 Temp = 297.7074
	+PotEng = -3891.9952 E_bond = 0.7289 E_angle = 4.9529
	+E_dihed = 1.8462 E_impro = 0.0000 E_vdwl = 801.5963
	+E_coul = 14812.6436 E_long = -19513.7631 Press = 1584.9650
	+Volume = 10854.6088
	+SHAKE stats (type/ave/delta) on step 2260000
	+ 2 1.08991 3.88303e-07
	+ 4 0.94492 0
	+ 5 0.999916 3.8758e-06
	+ 6 109.47 0.000421211
	+---------------- Step 2260000 ----- CPU = 7527.8438 (sec) ----------------
	+TotEng = -3325.3746 KinEng = 661.0130 Temp = 305.1690
	+PotEng = -3986.3876 E_bond = 0.4244 E_angle = 5.0941
	+E_dihed = 0.8285 E_impro = 0.0000 E_vdwl = 718.0766
	+E_coul = 14803.3513 E_long = -19514.1626 Press = -741.6908
	+Volume = 10907.6169
	+SHAKE stats (type/ave/delta) on step 2265000
	+ 2 1.08986 4.253e-07
	+ 4 0.944876 0
	+ 5 0.99987 4.77009e-06
	+ 6 109.47 0.000524697
	+---------------- Step 2265000 ----- CPU = 7543.8793 (sec) ----------------
	+TotEng = -3338.4854 KinEng = 650.4819 Temp = 300.3072
	+PotEng = -3988.9673 E_bond = 1.5520 E_angle = 7.0943
	+E_dihed = 1.1238 E_impro = 0.0000 E_vdwl = 775.6668
	+E_coul = 14737.9933 E_long = -19512.3975 Press = 139.2486
	+Volume = 11056.8253
	+SHAKE stats (type/ave/delta) on step 2270000
	+ 2 1.09001 1.66654e-06
	+ 4 0.945012 0
	+ 5 1.00001 6.8688e-06
	+ 6 109.47 0.000648747
	+---------------- Step 2270000 ----- CPU = 7559.7721 (sec) ----------------
	+TotEng = -3360.4242 KinEng = 622.6866 Temp = 287.4749
	+PotEng = -3983.1108 E_bond = 0.1782 E_angle = 1.8026
	+E_dihed = 0.2492 E_impro = 0.0000 E_vdwl = 748.9086
	+E_coul = 14777.2247 E_long = -19511.4742 Press = -376.7132
	+Volume = 11040.4986
	+SHAKE stats (type/ave/delta) on step 2275000
	+ 2 1.09001 1.03796e-06
	+ 4 0.945004 0
	+ 5 1.00001 7.01964e-06
	+ 6 109.47 0.000550738
	+---------------- Step 2275000 ----- CPU = 7575.7094 (sec) ----------------
	+TotEng = -3355.9305 KinEng = 642.0885 Temp = 296.4322
	+PotEng = -3998.0191 E_bond = 0.0052 E_angle = 5.6306
	+E_dihed = 1.0987 E_impro = 0.0000 E_vdwl = 716.1626
	+E_coul = 14787.1068 E_long = -19508.0229 Press = -817.4756
	+Volume = 10730.2180
	+SHAKE stats (type/ave/delta) on step 2280000
	+ 2 1.09016 6.67235e-07
	+ 4 0.945135 0
	+ 5 1.00015 8.05339e-06
	+ 6 109.47 0.000592295
	+---------------- Step 2280000 ----- CPU = 7593.8896 (sec) ----------------
	+TotEng = -3371.7446 KinEng = 634.5977 Temp = 292.9739
	+PotEng = -4006.3423 E_bond = 0.3685 E_angle = 2.3983
	+E_dihed = 0.6073 E_impro = 0.0000 E_vdwl = 771.7948
	+E_coul = 14733.7925 E_long = -19515.3036 Press = -244.0570
	+Volume = 11043.9117
	+SHAKE stats (type/ave/delta) on step 2285000
	+ 2 1.08993 9.34874e-08
	+ 4 0.944943 0
	+ 5 0.999941 4.82679e-06
	+ 6 109.47 0.000380374
	+---------------- Step 2285000 ----- CPU = 7611.2007 (sec) ----------------
	+TotEng = -3364.9087 KinEng = 633.3223 Temp = 292.3851
	+PotEng = -3998.2310 E_bond = 0.1269 E_angle = 1.9440
	+E_dihed = 0.2225 E_impro = 0.0000 E_vdwl = 747.0193
	+E_coul = 14766.7998 E_long = -19514.3434 Press = -73.7784
	+Volume = 10795.4490
	+SHAKE stats (type/ave/delta) on step 2290000
	+ 2 1.09009 1.83658e-06
	+ 4 0.945076 0
	+ 5 1.00008 1.11802e-05
	+ 6 109.47 0.000954322
	+---------------- Step 2290000 ----- CPU = 7628.7737 (sec) ----------------
	+TotEng = -3349.3813 KinEng = 662.5040 Temp = 305.8574
	+PotEng = -4011.8853 E_bond = 1.1707 E_angle = 3.0034
	+E_dihed = 0.1200 E_impro = 0.0000 E_vdwl = 782.5981
	+E_coul = 14711.9635 E_long = -19510.7410 Press = 369.8092
	+Volume = 10895.7838
	+SHAKE stats (type/ave/delta) on step 2295000
	+ 2 1.09016 4.03449e-07
	+ 4 0.945138 0
	+ 5 1.00015 5.34165e-06
	+ 6 109.47 0.000509314
	+---------------- Step 2295000 ----- CPU = 7646.0274 (sec) ----------------
	+TotEng = -3347.8769 KinEng = 656.1158 Temp = 302.9081
	+PotEng = -4003.9927 E_bond = 0.6896 E_angle = 3.1834
	+E_dihed = 0.4284 E_impro = 0.0000 E_vdwl = 757.1483
	+E_coul = 14744.4697 E_long = -19509.9120 Press = -123.9757
	+Volume = 10971.0925
	+SHAKE stats (type/ave/delta) on step 2300000
	+ 2 1.08993 3.99973e-07
	+ 4 0.944937 0
	+ 5 0.999934 4.18436e-06
	+ 6 109.47 0.000426241
	+---------------- Step 2300000 ----- CPU = 7663.1699 (sec) ----------------
	+TotEng = -3258.6601 KinEng = 715.1087 Temp = 330.1433
	+PotEng = -3973.7688 E_bond = 0.7860 E_angle = 4.3374
	+E_dihed = 0.9335 E_impro = 0.0000 E_vdwl = 762.7554
	+E_coul = 14768.3578 E_long = -19510.9389 Press = 163.2607
	+Volume = 10944.2745
	+SHAKE stats (type/ave/delta) on step 2305000
	+ 2 1.09006 7.99548e-07
	+ 4 0.945053 0
	+ 5 1.00006 4.43166e-06
	+ 6 109.47 0.000400429
	+---------------- Step 2305000 ----- CPU = 7680.3336 (sec) ----------------
	+TotEng = -3376.3841 KinEng = 645.7423 Temp = 298.1190
	+PotEng = -4022.1264 E_bond = 0.6590 E_angle = 3.8933
	+E_dihed = 0.2024 E_impro = 0.0000 E_vdwl = 782.5538
	+E_coul = 14702.2251 E_long = -19511.6600 Press = -68.1785
	+Volume = 11003.9890
	+SHAKE stats (type/ave/delta) on step 2310000
	+ 2 1.08992 1.90703e-06
	+ 4 0.944931 0
	+ 5 0.999929 7.02564e-06
	+ 6 109.47 0.00066118
	+---------------- Step 2310000 ----- CPU = 7697.3050 (sec) ----------------
	+TotEng = -3395.0170 KinEng = 634.7641 Temp = 293.0507
	+PotEng = -4029.7810 E_bond = 0.3918 E_angle = 3.3302
	+E_dihed = 1.0799 E_impro = 0.0000 E_vdwl = 803.0415
	+E_coul = 14673.2661 E_long = -19510.8905 Press = 625.2607
	+Volume = 10931.4526
	+SHAKE stats (type/ave/delta) on step 2315000
	+ 2 1.08983 1.7098e-06
	+ 4 0.944854 0
	+ 5 0.999846 8.71044e-06
	+ 6 109.47 0.00060087
	+---------------- Step 2315000 ----- CPU = 7714.3298 (sec) ----------------
	+TotEng = -3288.6717 KinEng = 651.4103 Temp = 300.7358
	+PotEng = -3940.0820 E_bond = 0.1354 E_angle = 2.9324
	+E_dihed = 0.2195 E_impro = 0.0000 E_vdwl = 802.1006
	+E_coul = 14761.7652 E_long = -19507.2352 Press = 1202.4123
	+Volume = 10911.4436
	+SHAKE stats (type/ave/delta) on step 2320000
	+ 2 1.0899 9.5974e-07
	+ 4 0.944913 0
	+ 5 0.999911 8.25306e-06
	+ 6 109.47 0.000696874
	+---------------- Step 2320000 ----- CPU = 7731.2961 (sec) ----------------
	+TotEng = -3333.9011 KinEng = 627.1221 Temp = 289.5227
	+PotEng = -3961.0233 E_bond = 0.0152 E_angle = 3.2017
	+E_dihed = 0.3468 E_impro = 0.0000 E_vdwl = 696.5600
	+E_coul = 14852.2860 E_long = -19513.4330 Press = -942.5840
	+Volume = 10886.4456
	+SHAKE stats (type/ave/delta) on step 2325000
	+ 2 1.08994 2.88023e-06
	+ 4 0.944948 0
	+ 5 0.999946 9.34567e-06
	+ 6 109.47 0.000890166
	+---------------- Step 2325000 ----- CPU = 7748.4755 (sec) ----------------
	+TotEng = -3319.2002 KinEng = 662.3341 Temp = 305.7789
	+PotEng = -3981.5343 E_bond = 0.1689 E_angle = 3.0691
	+E_dihed = 0.1042 E_impro = 0.0000 E_vdwl = 727.2639
	+E_coul = 14797.4693 E_long = -19509.6097 Press = -574.2034
	+Volume = 10960.1550
	+SHAKE stats (type/ave/delta) on step 2330000
	+ 2 1.0899 9.67982e-07
	+ 4 0.944914 0
	+ 5 0.99991 3.7771e-06
	+ 6 109.47 0.000463426
	+---------------- Step 2330000 ----- CPU = 7764.9907 (sec) ----------------
	+TotEng = -3311.4102 KinEng = 668.3098 Temp = 308.5377
	+PotEng = -3979.7200 E_bond = 0.5338 E_angle = 2.1320
	+E_dihed = 0.2971 E_impro = 0.0000 E_vdwl = 714.3440
	+E_coul = 14813.4114 E_long = -19510.4382 Press = -859.7667
	+Volume = 10960.1718
	+SHAKE stats (type/ave/delta) on step 2335000
	+ 2 1.09005 1.49745e-06
	+ 4 0.945046 0
	+ 5 1.00005 5.07988e-06
	+ 6 109.47 0.00058337
	+---------------- Step 2335000 ----- CPU = 7781.7705 (sec) ----------------
	+TotEng = -3319.6309 KinEng = 662.2824 Temp = 305.7551
	+PotEng = -3981.9134 E_bond = 1.2236 E_angle = 2.8155
	+E_dihed = 0.6398 E_impro = 0.0000 E_vdwl = 732.6696
	+E_coul = 14790.5061 E_long = -19509.7680 Press = -69.2268
	+Volume = 10700.9555
	+SHAKE stats (type/ave/delta) on step 2340000
	+ 2 1.09003 3.67633e-07
	+ 4 0.945029 0
	+ 5 1.00003 3.88224e-06
	+ 6 109.47 0.000348713
	+---------------- Step 2340000 ----- CPU = 7798.4622 (sec) ----------------
	+TotEng = -3339.6482 KinEng = 642.5144 Temp = 296.6288
	+PotEng = -3982.1626 E_bond = 0.5664 E_angle = 1.2656
	+E_dihed = 0.6237 E_impro = 0.0000 E_vdwl = 730.5593
	+E_coul = 14794.1572 E_long = -19509.3348 Press = -581.6387
	+Volume = 11036.8374
	+SHAKE stats (type/ave/delta) on step 2345000
	+ 2 1.09005 2.43892e-07
	+ 4 0.945046 0
	+ 5 1.00005 3.82813e-06
	+ 6 109.47 0.000410002
	+---------------- Step 2345000 ----- CPU = 7815.3555 (sec) ----------------
	+TotEng = -3305.0263 KinEng = 675.9810 Temp = 312.0793
	+PotEng = -3981.0073 E_bond = 0.1118 E_angle = 3.4403
	+E_dihed = 1.3019 E_impro = 0.0000 E_vdwl = 744.5216
	+E_coul = 14782.5429 E_long = -19512.9258 Press = -272.0008
	+Volume = 11057.3587
	+SHAKE stats (type/ave/delta) on step 2350000
	+ 2 1.09008 4.61678e-07
	+ 4 0.945073 0
	+ 5 1.00008 3.84904e-06
	+ 6 109.47 0.000350841
	+---------------- Step 2350000 ----- CPU = 7832.7329 (sec) ----------------
	+TotEng = -3348.9015 KinEng = 634.9372 Temp = 293.1306
	+PotEng = -3983.8387 E_bond = 1.5754 E_angle = 4.5247
	+E_dihed = 0.0634 E_impro = 0.0000 E_vdwl = 739.0015
	+E_coul = 14783.4789 E_long = -19512.4824 Press = -2.0180
	+Volume = 10765.0999
	+SHAKE stats (type/ave/delta) on step 2355000
	+ 2 1.09016 4.44161e-07
	+ 4 0.94514 0
	+ 5 1.00015 3.77968e-06
	+ 6 109.47 0.000426588
	+---------------- Step 2355000 ----- CPU = 7849.3404 (sec) ----------------
	+TotEng = -3307.5319 KinEng = 661.8702 Temp = 305.5648
	+PotEng = -3969.4022 E_bond = 1.0023 E_angle = 3.9520
	+E_dihed = 1.7594 E_impro = 0.0000 E_vdwl = 747.0020
	+E_coul = 14788.3130 E_long = -19511.4308 Press = -333.1660
	+Volume = 11012.9498
	+SHAKE stats (type/ave/delta) on step 2360000
	+ 2 1.09004 4.01336e-06
	+ 4 0.945039 0
	+ 5 1.00004 9.59861e-06
	+ 6 109.47 0.0010319
	+---------------- Step 2360000 ----- CPU = 7866.2351 (sec) ----------------
	+TotEng = -3379.0886 KinEng = 636.2612 Temp = 293.7419
	+PotEng = -4015.3498 E_bond = 0.4076 E_angle = 6.8003
	+E_dihed = 0.3277 E_impro = 0.0000 E_vdwl = 782.4524
	+E_coul = 14705.8947 E_long = -19511.2323 Press = -345.9638
	+Volume = 11172.2516
	+SHAKE stats (type/ave/delta) on step 2365000
	+ 2 1.08988 6.67315e-06
	+ 4 0.944901 0
	+ 5 0.999893 8.80395e-06
	+ 6 109.47 0.00102701
	+---------------- Step 2365000 ----- CPU = 7883.0065 (sec) ----------------
	+TotEng = -3382.2518 KinEng = 643.4949 Temp = 297.0815
	+PotEng = -4025.7467 E_bond = 0.4029 E_angle = 4.7562
	+E_dihed = 0.4395 E_impro = 0.0000 E_vdwl = 804.6748
	+E_coul = 14678.6084 E_long = -19514.6285 Press = 694.4564
	+Volume = 10898.2362
	+SHAKE stats (type/ave/delta) on step 2370000
	+ 2 1.08999 8.77792e-07
	+ 4 0.94499 0
	+ 5 0.99999 3.47679e-06
	+ 6 109.47 0.000391494
	+---------------- Step 2370000 ----- CPU = 7899.7567 (sec) ----------------
	+TotEng = -3349.6036 KinEng = 650.2645 Temp = 300.2068
	+PotEng = -3999.8680 E_bond = 0.8405 E_angle = 3.0076
	+E_dihed = 0.4050 E_impro = 0.0000 E_vdwl = 790.9808
	+E_coul = 14717.8903 E_long = -19512.9922 Press = 482.7137
	+Volume = 11036.1177
	+SHAKE stats (type/ave/delta) on step 2375000
	+ 2 1.0899 1.50355e-06
	+ 4 0.944909 0
	+ 5 0.999905 3.76658e-06
	+ 6 109.47 0.000383507
	+---------------- Step 2375000 ----- CPU = 7916.3794 (sec) ----------------
	+TotEng = -3323.4039 KinEng = 659.7949 Temp = 304.6067
	+PotEng = -3983.1988 E_bond = 0.7935 E_angle = 3.4385
	+E_dihed = 0.1116 E_impro = 0.0000 E_vdwl = 766.9427
	+E_coul = 14756.5138 E_long = -19510.9989 Press = 232.2734
	+Volume = 11078.9119
	+SHAKE stats (type/ave/delta) on step 2380000
	+ 2 1.08992 7.64164e-07
	+ 4 0.944928 0
	+ 5 0.999925 5.78322e-06
	+ 6 109.47 0.000703636
	+---------------- Step 2380000 ----- CPU = 7932.0120 (sec) ----------------
	+TotEng = -3388.8570 KinEng = 631.5964 Temp = 291.5883
	+PotEng = -4020.4534 E_bond = 0.1151 E_angle = 7.2266
	+E_dihed = 0.2337 E_impro = 0.0000 E_vdwl = 810.2263
	+E_coul = 14673.2970 E_long = -19511.5521 Press = 571.1572
	+Volume = 10921.6045
	+SHAKE stats (type/ave/delta) on step 2385000
	+ 2 1.09002 6.24492e-07
	+ 4 0.945016 0
	+ 5 1.00002 4.97756e-06
	+ 6 109.47 0.000448533
	+---------------- Step 2385000 ----- CPU = 7947.6527 (sec) ----------------
	+TotEng = -3380.3285 KinEng = 629.1012 Temp = 290.4363
	+PotEng = -4009.4297 E_bond = 0.2561 E_angle = 5.9776
	+E_dihed = 0.9036 E_impro = 0.0000 E_vdwl = 781.4969
	+E_coul = 14716.1986 E_long = -19514.2625 Press = 82.4451
	+Volume = 10929.3402
	+SHAKE stats (type/ave/delta) on step 2390000
	+ 2 1.09003 2.14587e-06
	+ 4 0.945026 0
	+ 5 1.00003 8.09459e-06
	+ 6 109.47 0.000694253
	+---------------- Step 2390000 ----- CPU = 7963.5464 (sec) ----------------
	+TotEng = -3316.0124 KinEng = 672.8948 Temp = 310.6545
	+PotEng = -3988.9072 E_bond = 0.1803 E_angle = 5.4365
	+E_dihed = 0.2854 E_impro = 0.0000 E_vdwl = 831.9342
	+E_coul = 14687.6139 E_long = -19514.3574 Press = 1164.0252
	+Volume = 11064.3018
	+SHAKE stats (type/ave/delta) on step 2395000
	+ 2 1.0899 2.21582e-07
	+ 4 0.944916 0
	+ 5 0.999912 4.3312e-06
	+ 6 109.47 0.000350865
	+---------------- Step 2395000 ----- CPU = 7979.0299 (sec) ----------------
	+TotEng = -3372.4318 KinEng = 632.2362 Temp = 291.8837
	+PotEng = -4004.6680 E_bond = 0.3651 E_angle = 3.2349
	+E_dihed = 1.1200 E_impro = 0.0000 E_vdwl = 749.5128
	+E_coul = 14751.6928 E_long = -19510.5937 Press = -859.8524
	+Volume = 11286.3160
	+SHAKE stats (type/ave/delta) on step 2400000
	+ 2 1.09006 1.63263e-06
	+ 4 0.945049 0
	+ 5 1.00005 6.99652e-06
	+ 6 109.47 0.000551527
	+---------------- Step 2400000 ----- CPU = 7994.8126 (sec) ----------------
	+TotEng = -3432.7804 KinEng = 614.3235 Temp = 283.6139
	+PotEng = -4047.1039 E_bond = 2.3070 E_angle = 2.1689
	+E_dihed = 0.4588 E_impro = 0.0000 E_vdwl = 737.9489
	+E_coul = 14721.4518 E_long = -19511.4393 Press = -725.3280
	+Volume = 10965.0593
	+SHAKE stats (type/ave/delta) on step 2405000
	+ 2 1.08992 1.67244e-06
	+ 4 0.944934 0
	+ 5 0.999932 1.04096e-05
	+ 6 109.47 0.000904696
	+---------------- Step 2405000 ----- CPU = 8012.1206 (sec) ----------------
	+TotEng = -3348.6223 KinEng = 656.9904 Temp = 303.3119
	+PotEng = -4005.6127 E_bond = 0.4604 E_angle = 4.8098
	+E_dihed = 0.4553 E_impro = 0.0000 E_vdwl = 749.7900
	+E_coul = 14751.6442 E_long = -19512.7725 Press = -333.2014
	+Volume = 10917.7040
	+SHAKE stats (type/ave/delta) on step 2410000
	+ 2 1.08993 1.49739e-06
	+ 4 0.944937 0
	+ 5 0.999934 5.9177e-06
	+ 6 109.47 0.00045783
	+---------------- Step 2410000 ----- CPU = 8029.5753 (sec) ----------------
	+TotEng = -3362.4090 KinEng = 667.8057 Temp = 308.3050
	+PotEng = -4030.2147 E_bond = 1.1105 E_angle = 5.5827
	+E_dihed = 0.2283 E_impro = 0.0000 E_vdwl = 747.5708
	+E_coul = 14729.0757 E_long = -19513.7828 Press = -270.8462
	+Volume = 10827.0818
	+SHAKE stats (type/ave/delta) on step 2415000
	+ 2 1.0901 1.60651e-06
	+ 4 0.945091 0
	+ 5 1.0001 1.18409e-05
	+ 6 109.47 0.000792685
	+---------------- Step 2415000 ----- CPU = 8046.7380 (sec) ----------------
	+TotEng = -3345.8306 KinEng = 667.5893 Temp = 308.2051
	+PotEng = -4013.4199 E_bond = 1.1733 E_angle = 4.3072
	+E_dihed = 0.1475 E_impro = 0.0000 E_vdwl = 741.0729
	+E_coul = 14752.0192 E_long = -19512.1400 Press = -567.9530
	+Volume = 10976.2561
	+SHAKE stats (type/ave/delta) on step 2420000
	+ 2 1.09007 2.63366e-07
	+ 4 0.945064 0
	+ 5 1.00007 5.40119e-06
	+ 6 109.47 0.000357236
	+---------------- Step 2420000 ----- CPU = 8064.4434 (sec) ----------------
	+TotEng = -3362.1797 KinEng = 645.6956 Temp = 298.0975
	+PotEng = -4007.8754 E_bond = 0.0501 E_angle = 3.5793
	+E_dihed = 0.4507 E_impro = 0.0000 E_vdwl = 805.0945
	+E_coul = 14694.7537 E_long = -19511.8037 Press = 688.3778
	+Volume = 10908.3348
	+SHAKE stats (type/ave/delta) on step 2425000
	+ 2 1.09012 9.79231e-08
	+ 4 0.945108 0
	+ 5 1.00012 3.3352e-06
	+ 6 109.47 0.000368694
	+---------------- Step 2425000 ----- CPU = 8081.4098 (sec) ----------------
	+TotEng = -3366.4605 KinEng = 635.8621 Temp = 293.5577
	+PotEng = -4002.3227 E_bond = 0.1061 E_angle = 3.5977
	+E_dihed = 1.1273 E_impro = 0.0000 E_vdwl = 786.6073
	+E_coul = 14717.1627 E_long = -19510.9237 Press = 284.1108
	+Volume = 10882.1481
	+SHAKE stats (type/ave/delta) on step 2430000
	+ 2 1.09004 1.93926e-06
	+ 4 0.945036 0
	+ 5 1.00004 6.08662e-06
	+ 6 109.47 0.000510297
	+---------------- Step 2430000 ----- CPU = 8098.8708 (sec) ----------------
	+TotEng = -3366.6830 KinEng = 621.4523 Temp = 286.9051
	+PotEng = -3988.1353 E_bond = 2.0405 E_angle = 2.6133
	+E_dihed = 0.5686 E_impro = 0.0000 E_vdwl = 760.9360
	+E_coul = 14757.5671 E_long = -19511.8608 Press = -351.7155
	+Volume = 10953.7842
	+SHAKE stats (type/ave/delta) on step 2435000
	+ 2 1.08995 2.68157e-06
	+ 4 0.944958 0
	+ 5 0.999957 6.91952e-06
	+ 6 109.47 0.000832026
	+---------------- Step 2435000 ----- CPU = 8116.4313 (sec) ----------------
	+TotEng = -3362.9025 KinEng = 655.6318 Temp = 302.6847
	+PotEng = -4018.5342 E_bond = 0.3322 E_angle = 4.5969
	+E_dihed = 1.8394 E_impro = 0.0000 E_vdwl = 793.6436
	+E_coul = 14694.0334 E_long = -19512.9797 Press = 285.5034
	+Volume = 10989.7902
	+SHAKE stats (type/ave/delta) on step 2440000
	+ 2 1.08999 1.2868e-06
	+ 4 0.944989 0
	+ 5 0.999989 8.02105e-06
	+ 6 109.47 0.000782924
	+---------------- Step 2440000 ----- CPU = 8133.8384 (sec) ----------------
	+TotEng = -3319.8497 KinEng = 678.0402 Temp = 313.0299
	+PotEng = -3997.8899 E_bond = 0.1328 E_angle = 3.1599
	+E_dihed = 0.5884 E_impro = 0.0000 E_vdwl = 791.6143
	+E_coul = 14718.5283 E_long = -19511.9135 Press = -17.8912
	+Volume = 11245.9545
	+SHAKE stats (type/ave/delta) on step 2445000
	+ 2 1.09001 1.14245e-07
	+ 4 0.945009 0
	+ 5 1.00001 3.90532e-06
	+ 6 109.47 0.00036211
	+---------------- Step 2445000 ----- CPU = 8151.6069 (sec) ----------------
	+TotEng = -3390.1568 KinEng = 661.4850 Temp = 305.3869
	+PotEng = -4051.6418 E_bond = 1.0695 E_angle = 2.2572
	+E_dihed = 0.9502 E_impro = 0.0000 E_vdwl = 779.1705
	+E_coul = 14676.5827 E_long = -19511.6720 Press = -311.6090
	+Volume = 10892.4263
	+SHAKE stats (type/ave/delta) on step 2450000
	+ 2 1.09005 1.09593e-06
	+ 4 0.945045 0
	+ 5 1.00005 5.78459e-06
	+ 6 109.47 0.00044433
	+---------------- Step 2450000 ----- CPU = 8169.1524 (sec) ----------------
	+TotEng = -3396.7302 KinEng = 597.1958 Temp = 275.7066
	+PotEng = -3993.9260 E_bond = 0.2908 E_angle = 4.3531
	+E_dihed = 0.9276 E_impro = 0.0000 E_vdwl = 738.7807
	+E_coul = 14773.6416 E_long = -19511.9198 Press = -563.0310
	+Volume = 11016.0470
	+SHAKE stats (type/ave/delta) on step 2455000
	+ 2 1.09004 4.00279e-06
	+ 4 0.945033 0
	+ 5 1.00003 9.21636e-06
	+ 6 109.47 0.00104712
	+---------------- Step 2455000 ----- CPU = 8185.8981 (sec) ----------------
	+TotEng = -3376.4176 KinEng = 638.2912 Temp = 294.6791
	+PotEng = -4014.7088 E_bond = 0.5810 E_angle = 2.8848
	+E_dihed = 1.4788 E_impro = 0.0000 E_vdwl = 800.1760
	+E_coul = 14691.3438 E_long = -19511.1732 Press = 316.9603
	+Volume = 11124.1550
	+SHAKE stats (type/ave/delta) on step 2460000
	+ 2 1.09008 1.94579e-06
	+ 4 0.945069 0
	+ 5 1.00007 9.13087e-06
	+ 6 109.47 0.000666893
	+---------------- Step 2460000 ----- CPU = 8203.0807 (sec) ----------------
	+TotEng = -3370.9639 KinEng = 637.6678 Temp = 294.3913
	+PotEng = -4008.6316 E_bond = 0.2638 E_angle = 3.3350
	+E_dihed = 0.3125 E_impro = 0.0000 E_vdwl = 774.3136
	+E_coul = 14725.1035 E_long = -19511.9600 Press = 117.6711
	+Volume = 11059.8670
	+SHAKE stats (type/ave/delta) on step 2465000
	+ 2 1.08991 1.95549e-06
	+ 4 0.944925 0
	+ 5 0.999922 1.02331e-05
	+ 6 109.47 0.00132836
	+---------------- Step 2465000 ----- CPU = 8220.3414 (sec) ----------------
	+TotEng = -3366.8485 KinEng = 647.0079 Temp = 298.7033
	+PotEng = -4013.8564 E_bond = 1.1491 E_angle = 4.0375
	+E_dihed = 1.3499 E_impro = 0.0000 E_vdwl = 801.2999
	+E_coul = 14690.4133 E_long = -19512.1062 Press = 614.5505
	+Volume = 10728.2922
	+SHAKE stats (type/ave/delta) on step 2470000
	+ 2 1.08995 1.44445e-06
	+ 4 0.944952 0
	+ 5 0.99995 7.35068e-06
	+ 6 109.47 0.000682224
	+---------------- Step 2470000 ----- CPU = 8237.5431 (sec) ----------------
	+TotEng = -3375.8772 KinEng = 623.0154 Temp = 287.6267
	+PotEng = -3998.8926 E_bond = 0.2181 E_angle = 2.7979
	+E_dihed = 0.7096 E_impro = 0.0000 E_vdwl = 731.9710
	+E_coul = 14777.9898 E_long = -19512.5788 Press = -566.8376
	+Volume = 10738.6902
	+SHAKE stats (type/ave/delta) on step 2475000
	+ 2 1.08989 3.74968e-07
	+ 4 0.944909 0
	+ 5 0.999904 4.47089e-06
	+ 6 109.47 0.000383876
	+---------------- Step 2475000 ----- CPU = 8254.7608 (sec) ----------------
	+TotEng = -3292.9305 KinEng = 684.7539 Temp = 316.1295
	+PotEng = -3977.6843 E_bond = 0.0105 E_angle = 6.7287
	+E_dihed = 1.3178 E_impro = 0.0000 E_vdwl = 780.7382
	+E_coul = 14747.1056 E_long = -19513.5851 Press = 727.4152
	+Volume = 10784.7593
	+SHAKE stats (type/ave/delta) on step 2480000
	+ 2 1.08998 3.73106e-07
	+ 4 0.944986 0
	+ 5 0.999986 4.70214e-06
	+ 6 109.47 0.000383575
	+---------------- Step 2480000 ----- CPU = 8271.4931 (sec) ----------------
	+TotEng = -3350.4274 KinEng = 652.5035 Temp = 301.2405
	+PotEng = -4002.9309 E_bond = 1.9015 E_angle = 3.0163
	+E_dihed = 0.2524 E_impro = 0.0000 E_vdwl = 767.5293
	+E_coul = 14738.9808 E_long = -19514.6112 Press = -395.6791
	+Volume = 11248.6992
	+SHAKE stats (type/ave/delta) on step 2485000
	+ 2 1.09004 3.71562e-06
	+ 4 0.945038 0
	+ 5 1.00004 1.23622e-05
	+ 6 109.47 0.00105067
	+---------------- Step 2485000 ----- CPU = 8288.8911 (sec) ----------------
	+TotEng = -3380.5684 KinEng = 649.2651 Temp = 299.7454
	+PotEng = -4029.8335 E_bond = 0.0238 E_angle = 8.2512
	+E_dihed = 0.3770 E_impro = 0.0000 E_vdwl = 782.0012
	+E_coul = 14689.0086 E_long = -19509.4954 Press = 408.8764
	+Volume = 10606.7760
	+SHAKE stats (type/ave/delta) on step 2490000
	+ 2 1.09003 1.64952e-06
	+ 4 0.94503 0
	+ 5 1.00003 4.7441e-06
	+ 6 109.47 0.000412265
	+---------------- Step 2490000 ----- CPU = 8305.8742 (sec) ----------------
	+TotEng = -3341.5162 KinEng = 635.5155 Temp = 293.3976
	+PotEng = -3977.0317 E_bond = 1.2544 E_angle = 2.9422
	+E_dihed = 0.8958 E_impro = 0.0000 E_vdwl = 731.7283
	+E_coul = 14798.2964 E_long = -19512.1489 Press = -576.9018
	+Volume = 11011.1773
	+SHAKE stats (type/ave/delta) on step 2495000
	+ 2 1.09002 4.36315e-07
	+ 4 0.945014 0
	+ 5 1.00002 3.59312e-06
	+ 6 109.47 0.000376437
	+---------------- Step 2495000 ----- CPU = 8322.8568 (sec) ----------------
	+TotEng = -3334.9487 KinEng = 628.4278 Temp = 290.1255
	+PotEng = -3963.3764 E_bond = 0.2841 E_angle = 7.7271
	+E_dihed = 0.8288 E_impro = 0.0000 E_vdwl = 769.7780
	+E_coul = 14768.5726 E_long = -19510.5671 Press = -260.7552
	+Volume = 11198.0001
	+SHAKE stats (type/ave/delta) on step 2500000
	+ 2 1.09009 2.55328e-07
	+ 4 0.945075 0
	+ 5 1.00008 3.89337e-06
	+ 6 109.47 0.000390604
	+---------------- Step 2500000 ----- CPU = 8340.5058 (sec) ----------------
	+TotEng = -3343.5390 KinEng = 654.0969 Temp = 301.9761
	+PotEng = -3997.6359 E_bond = 0.6641 E_angle = 2.7762
	+E_dihed = 0.4874 E_impro = 0.0000 E_vdwl = 740.9643
	+E_coul = 14767.2750 E_long = -19509.8030 Press = -367.9831
	+Volume = 10840.7313
	+Loop time of 8340.51 on 6 procs for 2500000 steps with 1090 atoms
	+
	+Pair time (%) = 4677.52 (56.0819)
	+Bond time (%) = 14.0326 (0.168246)
	+Kspce time (%) = 1299.2 (15.577)
	+Neigh time (%) = 691.098 (8.28605)
	+Comm time (%) = 611.306 (7.32937)
	+Outpt time (%) = 0.108031 (0.00129526)
	+Other time (%) = 1047.24 (12.5561)
	+
	+Nlocal: 181.667 ave 196 max 170 min
	+Histogram: 1 1 1 0 0 1 1 0 0 1
	+Nghost: 4924.67 ave 4990 max 4854 min
	+Histogram: 1 1 0 0 0 1 1 1 0 1
	+Neighs: 66098.7 ave 70380 max 62265 min
	+Histogram: 1 0 1 1 1 0 0 0 1 1
	+
	+Total # of neighbors = 396592
	+Ave neighs/atom = 363.846
	+Ave special neighs/atom = 2.05872
	+Neighbor list builds = 206217
	+Dangerous builds = 32815
	+
	+write_restart restart.*.lmp
	+PPPM initialization ...
	+ G vector (1/distance) = 0.26783
	+ grid = 12 12 12
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0257669
	+ estimated relative force accuracy = 7.75963e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 2717 288
	+write_data data.*.lmp
	+PPPM initialization ...
	+ G vector (1/distance) = 0.26783
	+ grid = 12 12 12
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0257669
	+ estimated relative force accuracy = 7.75963e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 2717 288
	diff --git a/examples/USER/fep/CC-CO/fep01/log.reference b/examples/USER/fep/CC-CO/fep01/log.reference
	new file mode 100644
	index 000000000..674ac65d2
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/fep01/log.reference
	@@ -0,0 +1,285 @@
	+LAMMPS (18 Apr 2014-ICMS)
	+WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100)
	+ using 1 OpenMP thread(s) per MPI task
	+# created by fftool
	+
	+units real
	+boundary p p p
	+
	+atom_style full
	+bond_style harmonic
	+angle_style harmonic
	+dihedral_style opls
	+special_bonds lj/coul 0.0 0.0 0.5
	+
	+read_data data.0.lmp
	+ orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
	+ 2 by 2 by 2 MPI processor grid
	+ reading atoms ...
	+ 1090 atoms
	+ scanning bonds ...
	+ 1 = max bonds/atom
	+ scanning angles ...
	+ 10 = max angles/atom
	+ scanning dihedrals ...
	+ 12 = max dihedrals/atom
	+ reading bonds ...
	+ 729 bonds
	+ reading angles ...
	+ 377 angles
	+ reading dihedrals ...
	+ 16 dihedrals
	+ 5 = max # of 1-2 neighbors
	+ 4 = max # of 1-3 neighbors
	+ 8 = max # of 1-4 neighbors
	+ 9 = max # of special neighbors
	+# read_restart restart.*.lmp
	+# reset_timestep 0
	+
	+pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
	+pair_modify tail no
	+kspace_style pppm 1.0e-4
	+
	+pair_coeff 1 1 none # C-CO C-CO
	+pair_coeff 1 2 none # C-CO C-D
	+pair_coeff 1 3 none # C-CO H-D
	+pair_coeff 1 4 none # C-CO H-H1
	+pair_coeff 1 5 none # C-CO OHD-
	+pair_coeff 1 6 none # C-CO HOD-
	+pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # C-CO Hw
	+pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # C-CO Ow
	+pair_coeff 2 2 none # C-D C-D
	+pair_coeff 2 3 none # C-D H-D
	+pair_coeff 2 4 none # C-D H-H1
	+pair_coeff 2 5 none # C-D OHD-
	+pair_coeff 2 6 none # C-D HOD-
	+pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # C-D Hw
	+pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 1.0 # C-D Ow
	+pair_coeff 3 3 none # H-D H-D
	+pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 1.0 # H-D H-H1
	+pair_coeff 3 5 none # H-D OHD-
	+pair_coeff 3 6 none # H-D HOD-
	+pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H-D Hw
	+pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow
	+pair_coeff 4 4 none # H-H1 H-H1
	+pair_coeff 4 5 none # H-H1 OHD-
	+pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # H-H1 HOD-
	+pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H-H1 Hw
	+pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H-H1 Ow
	+pair_coeff 5 5 none # OHD- OHD-
	+pair_coeff 5 6 none # OHD- HOD-
	+pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # OHD- Hw
	+pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 0.0 # OHD- Ow
	+pair_coeff 6 6 none # HOD- HOD-
	+pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HOD- Hw
	+pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 0.0 # HOD- Ow
	+pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
	+pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow
	+pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow
	+
	+variable nsteps equal 2500000
	+variable nprint equal ${nsteps}/500
	+variable nprint equal 2500000/500
	+variable ndump equal ${nsteps}/100
	+variable ndump equal 2500000/100
	+# variable nrestart equal ${nsteps}/10
	+
	+variable temp equal 300.0
	+variable press equal 1.0
	+
	+neighbor 2.0 bin
	+
	+timestep 2.0
	+
	+# velocity all create ${temp} 12345
	+
	+thermo_style multi
	+thermo ${nprint}
	+thermo 5000
	+
	+fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
	+fix fSHAKE all shake 0.0001 20 5000 b 2 4 5 a 6
	+ 1 = # of size 2 clusters
	+ 0 = # of size 3 clusters
	+ 2 = # of size 4 clusters
	+ 360 = # of frozen angles
	+
	+fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
	+fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500
	+fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500
	+fix fNPT all npt temp 300 300 100 iso 1 ${press} 500
	+fix fNPT all npt temp 300 300 100 iso 1 1 500
	+
	+run 250000
	+PPPM initialization ...
	+ G vector (1/distance) = 0.270213
	+ grid = 15 15 15
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0169033
	+ estimated relative force accuracy = 5.09037e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 2744 512
	+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 = 8.38576 Mbytes
	+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	+TotEng = -236.7999 KinEng = 0.0000 Temp = 0.0000
	+PotEng = -236.7999 E_bond = 0.0000 E_angle = 0.3094
	+E_dihed = 0.0001 E_impro = 0.0000 E_vdwl = -192.9285
	+E_coul = 19402.7702 E_long = -19446.9511 Press = 406.6448
	+Volume = 19438.0383
	+SHAKE stats (type/ave/delta) on step 5000
	+ 2 1.09006 8.6791e-07
	+ 4 0.945054 0
	+ 5 1.00006 3.8639e-06
	+ 6 109.47 0.000376049
	+---------------- Step 5000 ----- CPU = 16.4963 (sec) ----------------
	+TotEng = -3314.5713 KinEng = 650.7183 Temp = 300.4163
	+PotEng = -3965.2896 E_bond = 0.0875 E_angle = 1.4729
	+E_dihed = 0.4749 E_impro = 0.0000 E_vdwl = 774.1508
	+E_coul = 14908.3382 E_long = -19649.8139 Press = 358.7253
	+Volume = 10987.1076
	+SHAKE stats (type/ave/delta) on step 10000
	+ 2 1.08998 2.43077e-07
	+ 4 0.944985 0
	+ 5 0.999985 4.10972e-06
	+ 6 109.47 0.000514527
	+---------------- Step 10000 ----- CPU = 34.0488 (sec) ----------------
	+TotEng = -3279.4541 KinEng = 689.4215 Temp = 318.2843
	+PotEng = -3968.8755 E_bond = 0.2040 E_angle = 1.8441
	+E_dihed = 0.1574 E_impro = 0.0000 E_vdwl = 703.3180
	+E_coul = 14976.4466 E_long = -19650.8457 Press = -983.5171
	+Volume = 10927.3524
	+SHAKE stats (type/ave/delta) on step 15000
	+ 2 1.09002 1.0199e-06
	+ 4 0.945017 0
	+ 5 1.00002 5.08944e-06
	+ 6 109.47 0.00042735
	+---------------- Step 15000 ----- CPU = 53.1541 (sec) ----------------
	+TotEng = -3368.2566 KinEng = 686.6827 Temp = 317.0199
	+PotEng = -4054.9393 E_bond = 0.4514 E_angle = 1.5194
	+E_dihed = 2.4125 E_impro = 0.0000 E_vdwl = 709.7507
	+E_coul = 14880.7025 E_long = -19649.7759 Press = -1277.1945
	+Volume = 10817.2760
	+SHAKE stats (type/ave/delta) on step 20000
	+ 2 1.09005 3.84509e-06
	+ 4 0.945044 0
	+ 5 1.00005 1.15463e-05
	+ 6 109.47 0.000893174
	+---------------- Step 20000 ----- CPU = 67.0658 (sec) ----------------
	+TotEng = -3401.0672 KinEng = 639.1818 Temp = 295.0902
	+PotEng = -4040.2490 E_bond = 0.8254 E_angle = 4.2422
	+E_dihed = 0.6223 E_impro = 0.0000 E_vdwl = 777.7799
	+E_coul = 14826.3237 E_long = -19650.0425 Press = -268.5153
	+Volume = 10911.3140
	+SHAKE stats (type/ave/delta) on step 25000
	+ 2 1.09 3.16085e-06
	+ 4 0.945002 0
	+ 5 1 6.82105e-06
	+ 6 109.47 0.000683982
	+---------------- Step 25000 ----- CPU = 83.1242 (sec) ----------------
	+TotEng = -3331.9648 KinEng = 658.5638 Temp = 304.0383
	+PotEng = -3990.5287 E_bond = 0.0504 E_angle = 4.8757
	+E_dihed = 0.9548 E_impro = 0.0000 E_vdwl = 742.1312
	+E_coul = 14907.2989 E_long = -19645.8396 Press = -803.8894
	+Volume = 11243.5807
	+SHAKE stats (type/ave/delta) on step 30000
	+ 2 1.08995 5.90921e-08
	+ 4 0.944954 0
	+ 5 0.999952 5.01043e-06
	+ 6 109.47 0.000369665
	+---------------- Step 30000 ----- CPU = 96.1911 (sec) ----------------
	+TotEng = -3321.5197 KinEng = 681.8132 Temp = 314.7718
	+PotEng = -4003.3328 E_bond = 0.5162 E_angle = 6.2281
	+E_dihed = 1.2145 E_impro = 0.0000 E_vdwl = 767.4719
	+E_coul = 14871.6899 E_long = -19650.4535 Press = 63.7724
	+Volume = 10913.5775
	+SHAKE stats (type/ave/delta) on step 35000
	+ 2 1.08996 3.93868e-07
	+ 4 0.944963 0
	+ 5 0.999961 4.01003e-06
	+ 6 109.47 0.000492251
	+---------------- Step 35000 ----- CPU = 111.1547 (sec) ----------------
	+TotEng = -3376.3100 KinEng = 652.5134 Temp = 301.2450
	+PotEng = -4028.8234 E_bond = 0.6940 E_angle = 3.8874
	+E_dihed = 0.6796 E_impro = 0.0000 E_vdwl = 811.7936
	+E_coul = 14803.9468 E_long = -19649.8247 Press = 957.3673
	+Volume = 10810.8812
	+SHAKE stats (type/ave/delta) on step 40000
	+ 2 1.08993 1.84911e-06
	+ 4 0.944937 0
	+ 5 0.999934 4.48159e-06
	+ 6 109.47 0.000423379
	+---------------- Step 40000 ----- CPU = 127.8336 (sec) ----------------
	+TotEng = -3342.5048 KinEng = 641.0827 Temp = 295.9678
	+PotEng = -3983.5875 E_bond = 1.4592 E_angle = 3.3579
	+E_dihed = 0.1250 E_impro = 0.0000 E_vdwl = 714.5090
	+E_coul = 14945.5914 E_long = -19648.6299 Press = -1146.3509
	+Volume = 10993.6945
	+SHAKE stats (type/ave/delta) on step 45000
	+ 2 1.09004 2.52413e-06
	+ 4 0.945038 0
	+ 5 1.00004 7.30752e-06
	+ 6 109.47 0.000660905
	+---------------- Step 45000 ----- CPU = 141.7030 (sec) ----------------
	+TotEng = -3368.5223 KinEng = 640.7082 Temp = 295.7949
	+PotEng = -4009.2305 E_bond = 0.0226 E_angle = 2.7492
	+E_dihed = 0.8929 E_impro = 0.0000 E_vdwl = 820.3025
	+E_coul = 14817.6347 E_long = -19650.8325 Press = 388.8981
	+Volume = 11292.9397
	+SHAKE stats (type/ave/delta) on step 50000
	+ 2 1.09006 2.89749e-06
	+ 4 0.945051 0
	+ 5 1.00006 6.08927e-06
	+ 6 109.47 0.000779845
	+---------------- Step 50000 ----- CPU = 156.2936 (sec) ----------------
	+TotEng = -3253.6028 KinEng = 683.0893 Temp = 315.3610
	+PotEng = -3936.6921 E_bond = 0.4303 E_angle = 5.1773
	+E_dihed = 1.1538 E_impro = 0.0000 E_vdwl = 722.3282
	+E_coul = 14982.9162 E_long = -19648.6979 Press = -338.7238
	+Volume = 11230.1507
	+SHAKE stats (type/ave/delta) on step 55000
	+ 2 1.09007 9.95472e-07
	+ 4 0.945062 0
	+ 5 1.00007 3.93786e-06
	+ 6 109.47 0.000436645
	+---------------- Step 55000 ----- CPU = 176.2674 (sec) ----------------
	+TotEng = -3332.0820 KinEng = 662.9270 Temp = 306.0527
	+PotEng = -3995.0090 E_bond = 0.8395 E_angle = 1.9527
	+E_dihed = 1.0770 E_impro = 0.0000 E_vdwl = 750.6359
	+E_coul = 14899.3802 E_long = -19648.8943 Press = -498.7755
	+Volume = 11082.6763
	+SHAKE stats (type/ave/delta) on step 60000
	+ 2 1.09006 7.79087e-08
	+ 4 0.945052 1.22125e-15
	+ 5 1.00006 3.87615e-06
	+ 6 109.47 0.000355506
	+---------------- Step 60000 ----- CPU = 193.3379 (sec) ----------------
	+TotEng = -3296.5834 KinEng = 679.6746 Temp = 313.7845
	+PotEng = -3976.2580 E_bond = 2.4610 E_angle = 2.9231
	+E_dihed = 0.8719 E_impro = 0.0000 E_vdwl = 803.1348
	+E_coul = 14863.3163 E_long = -19648.9651 Press = 1009.2429
	+Volume = 11125.1736
	+SHAKE stats (type/ave/delta) on step 65000
	+ 2 1.09003 1.05995e-06
	+ 4 0.945023 1.22125e-15
	+ 5 1.00003 4.3471e-06
	+ 6 109.47 0.000511365
	+---------------- Step 65000 ----- CPU = 210.3194 (sec) ----------------
	+TotEng = -3322.0496 KinEng = 666.5091 Temp = 307.7064
	+PotEng = -3988.5587 E_bond = 0.8728 E_angle = 5.7476
	+E_dihed = 0.9783 E_impro = 0.0000 E_vdwl = 743.8165
	+E_coul = 14910.0426 E_long = -19650.0166 Press = -421.7167
	+Volume = 10902.5998
	+SHAKE stats (type/ave/delta) on step 70000
	+ 2 1.0901 1.09831e-06
	+ 4 0.94509 0
	+ 5 1.0001 3.59309e-06
	+ 6 109.47 0.000361318
	+---------------- Step 70000 ----- CPU = 228.7878 (sec) ----------------
	+TotEng = -3395.7912 KinEng = 667.4514 Temp = 308.1414
	+PotEng = -4063.2426 E_bond = 0.6965 E_angle = 5.1350
	+E_dihed
	\ No newline at end of file
	diff --git a/examples/USER/fep/CC-CO/fep01/log.reference-omp b/examples/USER/fep/CC-CO/fep01/log.reference-omp
	new file mode 100644
	index 000000000..4e2746cda
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/fep01/log.reference-omp
	@@ -0,0 +1,287 @@
	+LAMMPS (18 Apr 2014-ICMS)
	+WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100)
	+ using 1 OpenMP thread(s) per MPI task
	+package omp *
	+using multi-threaded neighbor list subroutines
	+prefer double precision OpenMP force kernels
	+# created by fftool
	+
	+units real
	+boundary p p p
	+
	+atom_style full
	+bond_style harmonic
	+angle_style harmonic
	+dihedral_style opls
	+special_bonds lj/coul 0.0 0.0 0.5
	+
	+read_data data.0.lmp
	+ orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
	+ 2 by 2 by 2 MPI processor grid
	+ reading atoms ...
	+ 1090 atoms
	+ scanning bonds ...
	+ 1 = max bonds/atom
	+ scanning angles ...
	+ 10 = max angles/atom
	+ scanning dihedrals ...
	+ 12 = max dihedrals/atom
	+ reading bonds ...
	+ 729 bonds
	+ reading angles ...
	+ 377 angles
	+ reading dihedrals ...
	+ 16 dihedrals
	+ 5 = max # of 1-2 neighbors
	+ 4 = max # of 1-3 neighbors
	+ 8 = max # of 1-4 neighbors
	+ 9 = max # of special neighbors
	+# read_restart restart.*.lmp
	+# reset_timestep 0
	+
	+pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
	+pair_modify tail no
	+kspace_style pppm 1.0e-4
	+
	+pair_coeff 1 1 none # C-CO C-CO
	+pair_coeff 1 2 none # C-CO C-D
	+pair_coeff 1 3 none # C-CO H-D
	+pair_coeff 1 4 none # C-CO H-H1
	+pair_coeff 1 5 none # C-CO OHD-
	+pair_coeff 1 6 none # C-CO HOD-
	+pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # C-CO Hw
	+pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # C-CO Ow
	+pair_coeff 2 2 none # C-D C-D
	+pair_coeff 2 3 none # C-D H-D
	+pair_coeff 2 4 none # C-D H-H1
	+pair_coeff 2 5 none # C-D OHD-
	+pair_coeff 2 6 none # C-D HOD-
	+pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # C-D Hw
	+pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 1.0 # C-D Ow
	+pair_coeff 3 3 none # H-D H-D
	+pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 1.0 # H-D H-H1
	+pair_coeff 3 5 none # H-D OHD-
	+pair_coeff 3 6 none # H-D HOD-
	+pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H-D Hw
	+pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow
	+pair_coeff 4 4 none # H-H1 H-H1
	+pair_coeff 4 5 none # H-H1 OHD-
	+pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # H-H1 HOD-
	+pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H-H1 Hw
	+pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H-H1 Ow
	+pair_coeff 5 5 none # OHD- OHD-
	+pair_coeff 5 6 none # OHD- HOD-
	+pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # OHD- Hw
	+pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 0.0 # OHD- Ow
	+pair_coeff 6 6 none # HOD- HOD-
	+pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HOD- Hw
	+pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 0.0 # HOD- Ow
	+pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
	+pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow
	+pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow
	+
	+variable nsteps equal 2500000
	+variable nprint equal ${nsteps}/500
	+variable nprint equal 2500000/500
	+variable ndump equal ${nsteps}/100
	+variable ndump equal 2500000/100
	+# variable nrestart equal ${nsteps}/10
	+
	+variable temp equal 300.0
	+variable press equal 1.0
	+
	+neighbor 2.0 bin
	+
	+timestep 2.0
	+
	+# velocity all create ${temp} 12345
	+
	+thermo_style multi
	+thermo ${nprint}
	+thermo 5000
	+
	+fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
	+fix fSHAKE all shake 0.0001 20 5000 b 2 4 5 a 6
	+ 1 = # of size 2 clusters
	+ 0 = # of size 3 clusters
	+ 2 = # of size 4 clusters
	+ 360 = # of frozen angles
	+
	+fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
	+fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500
	+fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500
	+fix fNPT all npt temp 300 300 100 iso 1 ${press} 500
	+fix fNPT all npt temp 300 300 100 iso 1 1 500
	+
	+run 250000
	+PPPM initialization ...
	+ G vector (1/distance) = 0.270213
	+ grid = 15 15 15
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0169033
	+ estimated relative force accuracy = 5.09037e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 2744 512
	+Hybrid pair style last /omp style lj/cut/coul/long/soft
	+Last active /omp style is kspace_style pppm/omp
	+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 = 8.38667 Mbytes
	+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	+TotEng = -236.7999 KinEng = 0.0000 Temp = 0.0000
	+PotEng = -236.7999 E_bond = 0.0000 E_angle = 0.3094
	+E_dihed = 0.0001 E_impro = 0.0000 E_vdwl = -192.9285
	+E_coul = 19402.7702 E_long = -19446.9511 Press = 406.6448
	+Volume = 19438.0383
	+SHAKE stats (type/ave/delta) on step 5000
	+ 2 1.09009 2.87398e-07
	+ 4 0.945079 0
	+ 5 1.00008 3.9811e-06
	+ 6 109.47 0.000369321
	+---------------- Step 5000 ----- CPU = 11.8253 (sec) ----------------
	+TotEng = -3307.2904 KinEng = 658.6061 Temp = 304.0578
	+PotEng = -3965.8965 E_bond = 0.0083 E_angle = 0.6669
	+E_dihed = 0.2569 E_impro = 0.0000 E_vdwl = 734.5556
	+E_coul = 14945.5504 E_long = -19646.9346 Press = -401.3652
	+Volume = 10990.0279
	+SHAKE stats (type/ave/delta) on step 10000
	+ 2 1.08991 8.10164e-07
	+ 4 0.944925 0
	+ 5 0.999922 7.76553e-06
	+ 6 109.47 0.000694232
	+---------------- Step 10000 ----- CPU = 23.7032 (sec) ----------------
	+TotEng = -3381.5340 KinEng = 646.2577 Temp = 298.3570
	+PotEng = -4027.7917 E_bond = 0.2113 E_angle = 1.2103
	+E_dihed = 0.8831 E_impro = 0.0000 E_vdwl = 807.4931
	+E_coul = 14812.7871 E_long = -19650.3766 Press = 1168.7845
	+Volume = 10591.5096
	+SHAKE stats (type/ave/delta) on step 15000
	+ 2 1.08988 6.96695e-07
	+ 4 0.944894 0
	+ 5 0.999889 7.87681e-06
	+ 6 109.47 0.000849755
	+---------------- Step 15000 ----- CPU = 37.0159 (sec) ----------------
	+TotEng = -3391.4919 KinEng = 640.6926 Temp = 295.7878
	+PotEng = -4032.1845 E_bond = 0.3271 E_angle = 2.4027
	+E_dihed = 0.2102 E_impro = 0.0000 E_vdwl = 833.3641
	+E_coul = 14781.8806 E_long = -19650.3692 Press = 1246.1602
	+Volume = 10806.8631
	+SHAKE stats (type/ave/delta) on step 20000
	+ 2 1.09009 5.35061e-07
	+ 4 0.945076 0
	+ 5 1.00008 5.8947e-06
	+ 6 109.47 0.000481652
	+---------------- Step 20000 ----- CPU = 49.5427 (sec) ----------------
	+TotEng = -3340.9663 KinEng = 649.0129 Temp = 299.6290
	+PotEng = -3989.9791 E_bond = 0.2338 E_angle = 1.4422
	+E_dihed = 0.7066 E_impro = 0.0000 E_vdwl = 823.4408
	+E_coul = 14835.4457 E_long = -19651.2482 Press = 1369.0812
	+Volume = 10984.3808
	+SHAKE stats (type/ave/delta) on step 25000
	+ 2 1.09003 1.29003e-06
	+ 4 0.945026 0
	+ 5 1.00003 5.08541e-06
	+ 6 109.47 0.000543653
	+---------------- Step 25000 ----- CPU = 61.5352 (sec) ----------------
	+TotEng = -3350.1301 KinEng = 628.6694 Temp = 290.2370
	+PotEng = -3978.7994 E_bond = 0.5250 E_angle = 3.3362
	+E_dihed = 1.1997 E_impro = 0.0000 E_vdwl = 753.6460
	+E_coul = 14908.8825 E_long = -19646.3890 Press = -107.3383
	+Volume = 10858.4423
	+SHAKE stats (type/ave/delta) on step 30000
	+ 2 1.09012 2.15723e-06
	+ 4 0.945104 0
	+ 5 1.00011 7.30223e-06
	+ 6 109.47 0.000722195
	+---------------- Step 30000 ----- CPU = 75.1590 (sec) ----------------
	+TotEng = -3291.1533 KinEng = 662.9659 Temp = 306.0706
	+PotEng = -3954.1192 E_bond = 0.0386 E_angle = 3.4541
	+E_dihed = 0.3158 E_impro = 0.0000 E_vdwl = 745.0479
	+E_coul = 14947.2099 E_long = -19650.1856 Press = -296.2930
	+Volume = 11301.5139
	+SHAKE stats (type/ave/delta) on step 35000
	+ 2 1.08998 1.28162e-06
	+ 4 0.944981 0
	+ 5 0.999982 8.25561e-06
	+ 6 109.47 0.000790911
	+---------------- Step 35000 ----- CPU = 86.8870 (sec) ----------------
	+TotEng = -3370.6689 KinEng = 637.0075 Temp = 294.0864
	+PotEng = -4007.6763 E_bond = 0.2585 E_angle = 2.7426
	+E_dihed = 0.2288 E_impro = 0.0000 E_vdwl = 766.3429
	+E_coul = 14871.1344 E_long = -19648.3835 Press = -434.1739
	+Volume = 11077.2342
	+SHAKE stats (type/ave/delta) on step 40000
	+ 2 1.09005 3.30799e-07
	+ 4 0.945044 0
	+ 5 1.00005 4.39187e-06
	+ 6 109.47 0.000367325
	+---------------- Step 40000 ----- CPU = 102.1257 (sec) ----------------
	+TotEng = -3318.0442 KinEng = 694.3948 Temp = 320.5803
	+PotEng = -4012.4390 E_bond = 0.3986 E_angle = 4.3594
	+E_dihed = 1.0551 E_impro = 0.0000 E_vdwl = 716.6662
	+E_coul = 14914.0530 E_long = -19648.9712 Press = -1177.4188
	+Volume = 11087.6184
	+SHAKE stats (type/ave/delta) on step 45000
	+ 2 1.08997 7.63663e-06
	+ 4 0.944973 0
	+ 5 0.999973 2.30441e-05
	+ 6 109.47 0.00155851
	+---------------- Step 45000 ----- CPU = 119.3648 (sec) ----------------
	+TotEng = -3371.5332 KinEng = 660.1645 Temp = 304.7773
	+PotEng = -4031.6977 E_bond = 1.3352 E_angle = 2.6760
	+E_dihed = 1.0255 E_impro = 0.0000 E_vdwl = 734.4320
	+E_coul = 14878.0777 E_long = -19649.2440 Press = -978.3955
	+Volume = 11108.5059
	+SHAKE stats (type/ave/delta) on step 50000
	+ 2 1.09015 1.28872e-06
	+ 4 0.945128 0
	+ 5 1.00014 5.27234e-06
	+ 6 109.47 0.000408939
	+---------------- Step 50000 ----- CPU = 132.4029 (sec) ----------------
	+TotEng = -3345.1117 KinEng = 660.2366 Temp = 304.8106
	+PotEng = -4005.3482 E_bond = 0.9878 E_angle = 3.3427
	+E_dihed = 0.4740 E_impro = 0.0000 E_vdwl = 763.3350
	+E_coul = 14874.5886 E_long = -19648.0763 Press = 257.8221
	+Volume = 10750.8743
	+SHAKE stats (type/ave/delta) on step 55000
	+ 2 1.09006 1.79853e-06
	+ 4 0.945055 0
	+ 5 1.00006 8.96473e-06
	+ 6 109.47 0.000604022
	+---------------- Step 55000 ----- CPU = 144.3965 (sec) ----------------
	+TotEng = -3329.0112 KinEng = 639.1918 Temp = 295.0949
	+PotEng = -3968.2030 E_bond = 0.3779 E_angle = 4.2627
	+E_dihed = 0.1647 E_impro = 0.0000 E_vdwl = 775.0143
	+E_coul = 14900.7482 E_long = -19648.7708 Press = 384.3466
	+Volume = 10943.9465
	+SHAKE stats (type/ave/delta) on step 60000
	+ 2 1.09006 5.76725e-07
	+ 4 0.94505 0
	+ 5 1.00005 4.15938e-06
	+ 6 109.47 0.000456895
	+---------------- Step 60000 ----- CPU = 158.9285 (sec) ----------------
	+TotEng = -3337.6373 KinEng = 686.3391 Temp = 316.8613
	+PotEng = -4023.9764 E_bond = 0.1951 E_angle = 3.2295
	+E_dihed = 0.2227 E_impro = 0.0000 E_vdwl = 803.8460
	+E_coul = 14822.5916 E_long = -19654.0613 Press = 343.2839
	+Volume = 11053.5476
	+SHAKE stats (type/ave/delta) on step 65000
	+ 2 1.08992 1.92627e-06
	+ 4 0.944928 0
	+ 5 0.999925 9.65284e-06
	+ 6 109.47 0.000982037
	+---------------- Step 65000 ----- CPU = 171.6679 (sec) ----------------
	+TotEng = -3286.1431 KinEng = 655.6296 Temp = 302.6837
	+PotEng = -3941.7726 E_bond = 0.8912 E_angle = 5.2439
	+E_dihed = 1.0392 E_impro = 0.0000 E_vdwl = 723.8338
	+E_coul = 14977.3056 E_long = -19650.0863 Press = -610.8426
	+Volume = 11125.9793
	+SHAKE stats (type/ave/delta) on step 70000
	+ 2 1.08995 3.49023e-07
	+ 4 0.944954 0
	+ 5 0.999952 3.62092e-06
	+ 6 109.47 0.000402967
	+---------------- Step 70000 ----- CPU
	\ No newline at end of file
	diff --git a/examples/USER/fep/CC-CO/fep10/fep10.lmp b/examples/USER/fep/CC-CO/fep10/fep10.lmp
	new file mode 100644
	index 000000000..553d308fe
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/fep10/fep10.lmp
	@@ -0,0 +1,22 @@
	+# Time-averaged data for fix fFEP
	+# TimeStep c_cFEP[1] c_cFEP[2]
	+125000 1.6302 0.0823708
	+250000 1.42237 0.11283
	+375000 1.1798 0.168088
	+500000 0.869449 0.279336
	+625000 0.610803 0.412455
	+750000 0.489597 0.486584
	+875000 0.34439 0.601048
	+1000000 0.303411 0.640696
	+1125000 0.244627 0.70206
	+1250000 0.204737 0.746389
	+1375000 0.144716 0.816302
	+1500000 0.0941156 0.880968
	+1625000 0.0575351 0.933564
	+1750000 0.0171831 0.992497
	+1875000 -0.018964 1.05078
	+2000000 -0.0457397 1.09726
	+2125000 -0.0904898 1.17888
	+2250000 -0.128205 1.25226
	+2375000 -0.155891 1.31122
	+2500000 -0.194237 1.3965
	diff --git a/examples/USER/fep/CC-CO/fep10/in.fep10.lmp b/examples/USER/fep/CC-CO/fep10/in.fep10.lmp
	new file mode 100644
	index 000000000..a7421d32f
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/fep10/in.fep10.lmp
	@@ -0,0 +1,142 @@
	+# created by fftool
	+
	+units real
	+boundary p p p
	+
	+atom_style full
	+bond_style harmonic
	+angle_style harmonic
	+dihedral_style opls
	+special_bonds lj/coul 0.0 0.0 0.5
	+
	+read_data data.1.lmp
	+# read_restart restart.*.lmp
	+# reset_timestep 0
	+
	+pair_style hybrid lj/cut/coul/long 10.0 10.0 &
	+ lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
	+pair_modify tail no
	+kspace_style pppm 1.0e-4
	+
	+pair_coeff 1 1 none # CO-C CO-C
	+pair_coeff 1 2 none # CO-C CD-
	+pair_coeff 1 3 none # CO-C HD-
	+pair_coeff 1 4 none # CO-C H1-H
	+pair_coeff 1 5 none # CO-C OH-D
	+pair_coeff 1 6 none # CO-C HO-D
	+pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # CO-C Hw
	+pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # CO-C Ow
	+pair_coeff 2 2 none # CD- CD-
	+pair_coeff 2 3 none # CD- HD-
	+pair_coeff 2 4 none # CD- H1-H
	+pair_coeff 2 5 none # CD- OH-D
	+pair_coeff 2 6 none # CD- HO-D
	+pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # CD- Hw
	+pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 0.0 # CD- Ow
	+pair_coeff 3 3 none # HD- HD-
	+pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 0.0 # HD- H1-H
	+pair_coeff 3 5 none # HD- OH-D
	+pair_coeff 3 6 none # HD- HO-D
	+pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HD- Hw
	+pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 0.0 # HD- Ow
	+pair_coeff 4 4 none # H1-H H1-H
	+pair_coeff 4 5 none # H1-H OH-D
	+pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H1-H HO-D
	+pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H1-H Hw
	+pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H1-H Ow
	+pair_coeff 5 5 none # OH-D OH-D
	+pair_coeff 5 6 none # OH-D HO-D
	+pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # OH-D Hw
	+pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 1.0 # OH-D Ow
	+pair_coeff 6 6 none # HO-D HO-D
	+pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # HO-D Hw
	+pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 1.0 # HO-D Ow
	+pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
	+pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow
	+pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow
	+
	+variable nsteps equal 2500000
	+variable nprint equal ${nsteps}/500
	+variable ndump equal ${nsteps}/100
	+# variable nrestart equal ${nsteps}/10
	+
	+variable temp equal 300.0
	+variable press equal 1.0
	+
	+neighbor 2.0 bin
	+
	+timestep 2.0
	+
	+velocity all create ${temp} 12345
	+
	+thermo_style multi
	+thermo ${nprint}
	+
	+fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
	+
	+fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
	+
	+run 250000
	+reset_timestep 0
	+
	+
	+variable lambda equal ramp(1.0,0.0)
	+variable minusl equal 1.0-v_lambda
	+variable q1 equal 0.145v_lambda-0.180(1.0-v_lambda)
	+variable q2 equal -0.180*(1.0-v_lambda)
	+variable q3 equal 0.060*(1.0-v_lambda)
	+variable q4 equal 0.040v_lambda+0.060(1.0-v_lambda)
	+variable q5 equal -0.683*v_lambda
	+variable q6 equal 0.418*v_lambda
	+
	+fix fADAPT all adapt/fep 125000 &
	+ pair lj/cut/coul/long/soft lambda 23 78 v_minusl &
	+ pair lj/cut/coul/long/soft lambda 3 4 v_minusl &
	+ pair lj/cut/coul/long/soft lambda 4 6 v_lambda &
	+ pair lj/cut/coul/long/soft lambda 56 78 v_lambda &
	+ atom charge 1 v_q1 &
	+ atom charge 2 v_q2 &
	+ atom charge 3 v_q3 &
	+ atom charge 4 v_q4 &
	+ atom charge 5 v_q5 &
	+ atom charge 6 v_q6 &
	+ after yes
	+
	+variable dlambda equal -0.05
	+variable minusdl equal 0.05
	+variable dq1 equal 0.145v_dlambda+0.180v_dlambda
	+variable dq2 equal 0.180*v_dlambda
	+variable dq3 equal -0.060*v_dlambda
	+variable dq4 equal 0.040v_dlambda-0.060v_dlambda
	+variable dq5 equal -0.683*v_dlambda
	+variable dq6 equal 0.418*v_dlambda
	+
	+compute cFEP all fep ${temp} &
	+ pair lj/cut/coul/long/soft lambda 23 78 v_minusdl &
	+ pair lj/cut/coul/long/soft lambda 3 4 v_minusdl &
	+ pair lj/cut/coul/long/soft lambda 4 6 v_dlambda &
	+ pair lj/cut/coul/long/soft lambda 56 78 v_dlambda &
	+ atom charge 1 v_dq1 &
	+ atom charge 2 v_dq2 &
	+ atom charge 3 v_dq3 &
	+ atom charge 4 v_dq4 &
	+ atom charge 5 v_dq5 &
	+ atom charge 6 v_dq6
	+
	+fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep10.lmp
	+
	+# compute cRDF all rdf 100 1 1
	+# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
	+
	+compute cMSD all msd
	+fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+
	+dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	+dump_modify dCONF element C C H H O H H O
	+
	+# restart ${nrestart} restart.*.lmp
	+
	+run ${nsteps}
	+
	+write_restart restart.*.lmp
	+write_data data.*.lmp
	diff --git a/examples/USER/fep/CC-CO/fep10/log.lammps b/examples/USER/fep/CC-CO/fep10/log.lammps
	new file mode 100644
	index 000000000..28fc66b80
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/fep10/log.lammps
	@@ -0,0 +1,6321 @@
	+LAMMPS (12 Apr 2014)
	+# created by fftool
	+
	+units real
	+boundary p p p
	+
	+atom_style full
	+bond_style harmonic
	+angle_style harmonic
	+dihedral_style opls
	+special_bonds lj/coul 0.0 0.0 0.5
	+
	+read_data data.1.lmp
	+ orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
	+ 1 by 2 by 3 MPI processor grid
	+ reading atoms ...
	+ 1090 atoms
	+ scanning bonds ...
	+ 1 = max bonds/atom
	+ scanning angles ...
	+ 10 = max angles/atom
	+ scanning dihedrals ...
	+ 12 = max dihedrals/atom
	+ reading bonds ...
	+ 729 bonds
	+ reading angles ...
	+ 377 angles
	+ reading dihedrals ...
	+ 16 dihedrals
	+ 5 = max # of 1-2 neighbors
	+ 4 = max # of 1-3 neighbors
	+ 8 = max # of 1-4 neighbors
	+ 9 = max # of special neighbors
	+# read_restart restart.*.lmp
	+# reset_timestep 0
	+
	+pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
	+pair_modify tail no
	+kspace_style pppm 1.0e-4
	+
	+pair_coeff 1 1 none # CO-C CO-C
	+pair_coeff 1 2 none # CO-C CD-
	+pair_coeff 1 3 none # CO-C HD-
	+pair_coeff 1 4 none # CO-C H1-H
	+pair_coeff 1 5 none # CO-C OH-D
	+pair_coeff 1 6 none # CO-C HO-D
	+pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # CO-C Hw
	+pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # CO-C Ow
	+pair_coeff 2 2 none # CD- CD-
	+pair_coeff 2 3 none # CD- HD-
	+pair_coeff 2 4 none # CD- H1-H
	+pair_coeff 2 5 none # CD- OH-D
	+pair_coeff 2 6 none # CD- HO-D
	+pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # CD- Hw
	+pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 0.0 # CD- Ow
	+pair_coeff 3 3 none # HD- HD-
	+pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 0.0 # HD- H1-H
	+pair_coeff 3 5 none # HD- OH-D
	+pair_coeff 3 6 none # HD- HO-D
	+pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HD- Hw
	+pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 0.0 # HD- Ow
	+pair_coeff 4 4 none # H1-H H1-H
	+pair_coeff 4 5 none # H1-H OH-D
	+pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H1-H HO-D
	+pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H1-H Hw
	+pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H1-H Ow
	+pair_coeff 5 5 none # OH-D OH-D
	+pair_coeff 5 6 none # OH-D HO-D
	+pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # OH-D Hw
	+pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 1.0 # OH-D Ow
	+pair_coeff 6 6 none # HO-D HO-D
	+pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # HO-D Hw
	+pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 1.0 # HO-D Ow
	+pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
	+pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow
	+pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow
	+
	+variable nsteps equal 2500000
	+variable nprint equal ${nsteps}/500
	+variable nprint equal 2500000/500
	+variable ndump equal ${nsteps}/100
	+variable ndump equal 2500000/100
	+# variable nrestart equal ${nsteps}/10
	+
	+variable temp equal 300.0
	+variable press equal 1.0
	+
	+neighbor 2.0 bin
	+
	+timestep 2.0
	+
	+velocity all create ${temp} 12345
	+velocity all create 300 12345
	+
	+thermo_style multi
	+thermo ${nprint}
	+thermo 5000
	+
	+fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
	+fix fSHAKE all shake 0.0001 20 5000 b 2 4 5 a 6
	+ 1 = # of size 2 clusters
	+ 0 = # of size 3 clusters
	+ 2 = # of size 4 clusters
	+ 360 = # of frozen angles
	+
	+fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
	+fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500
	+fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500
	+fix fNPT all npt temp 300 300 100 iso 1 ${press} 500
	+fix fNPT all npt temp 300 300 100 iso 1 1 500
	+
	+run 250000
	+PPPM initialization ...
	+ G vector (1/distance) = 0.270213
	+ grid = 15 15 15
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0169285
	+ estimated relative force accuracy = 5.09797e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 3696 675
	+SHAKE stats (type/ave/delta) on step 0
	+ 2 1.09 4.99625e-06
	+ 4 0.945001 0
	+ 5 1 1.58341e-05
	+ 6 109.47 0.0012593
	+Memory usage per processor = 8.7571 Mbytes
	+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	+TotEng = 707.2365 KinEng = 973.8306 Temp = 449.5872
	+PotEng = -266.5942 E_bond = 0.0000 E_angle = 0.3094
	+E_dihed = 0.0001 E_impro = 0.0000 E_vdwl = -192.3381
	+E_coul = 19401.7505 E_long = -19476.3160 Press = 2836.9382
	+Volume = 19438.0383
	+SHAKE stats (type/ave/delta) on step 5000
	+ 2 1.09004 1.14114e-07
	+ 4 0.945034 0
	+ 5 1.00004 4.56853e-06
	+ 6 109.47 0.000374186
	+---------------- Step 5000 ----- CPU = 16.8515 (sec) ----------------
	+TotEng = -3370.5433 KinEng = 681.7651 Temp = 314.7496
	+PotEng = -4052.3083 E_bond = 0.0580 E_angle = 1.9392
	+E_dihed = 0.9375 E_impro = 0.0000 E_vdwl = 774.2160
	+E_coul = 14848.6798 E_long = -19678.1389 Press = 238.7204
	+Volume = 10912.0286
	+SHAKE stats (type/ave/delta) on step 10000
	+ 2 1.09001 1.37824e-06
	+ 4 0.945008 0
	+ 5 1.00001 5.50137e-06
	+ 6 109.47 0.000541084
	+---------------- Step 10000 ----- CPU = 34.6062 (sec) ----------------
	+TotEng = -3353.6198 KinEng = 665.2337 Temp = 307.1176
	+PotEng = -4018.8535 E_bond = 0.7572 E_angle = 2.1829
	+E_dihed = 2.4095 E_impro = 0.0000 E_vdwl = 795.8629
	+E_coul = 14859.5486 E_long = -19679.6146 Press = 877.3928
	+Volume = 10808.1035
	+SHAKE stats (type/ave/delta) on step 15000
	+ 2 1.09004 2.04066e-06
	+ 4 0.945034 0
	+ 5 1.00004 7.55143e-06
	+ 6 109.47 0.00056449
	+---------------- Step 15000 ----- CPU = 51.9905 (sec) ----------------
	+TotEng = -3370.0796 KinEng = 658.0987 Temp = 303.8236
	+PotEng = -4028.1784 E_bond = 0.3944 E_angle = 1.5020
	+E_dihed = 0.2649 E_impro = 0.0000 E_vdwl = 766.9618
	+E_coul = 14881.9880 E_long = -19679.2895 Press = 167.1445
	+Volume = 10924.5987
	+SHAKE stats (type/ave/delta) on step 20000
	+ 2 1.08997 1.17664e-07
	+ 4 0.944976 0
	+ 5 0.999976 4.90604e-06
	+ 6 109.47 0.000396653
	+---------------- Step 20000 ----- CPU = 69.3807 (sec) ----------------
	+TotEng = -3401.0695 KinEng = 623.3932 Temp = 287.8011
	+PotEng = -4024.4627 E_bond = 0.2185 E_angle = 3.5054
	+E_dihed = 0.0830 E_impro = 0.0000 E_vdwl = 748.2341
	+E_coul = 14902.0667 E_long = -19678.5704 Press = -524.4047
	+Volume = 11134.1884
	+SHAKE stats (type/ave/delta) on step 25000
	+ 2 1.09007 3.25829e-07
	+ 4 0.945061 0
	+ 5 1.00007 5.56446e-06
	+ 6 109.47 0.000403311
	+---------------- Step 25000 ----- CPU = 86.8406 (sec) ----------------
	+TotEng = -3330.5598 KinEng = 657.7085 Temp = 303.6434
	+PotEng = -3988.2683 E_bond = 0.1684 E_angle = 1.5001
	+E_dihed = 0.7703 E_impro = 0.0000 E_vdwl = 758.2467
	+E_coul = 14930.0586 E_long = -19679.0123 Press = 235.5551
	+Volume = 10909.6977
	+SHAKE stats (type/ave/delta) on step 30000
	+ 2 1.09005 5.07508e-07
	+ 4 0.945047 0
	+ 5 1.00005 6.3311e-06
	+ 6 109.47 0.000580825
	+---------------- Step 30000 ----- CPU = 104.0944 (sec) ----------------
	+TotEng = -3361.2586 KinEng = 685.7544 Temp = 316.5913
	+PotEng = -4047.0129 E_bond = 1.1723 E_angle = 2.7444
	+E_dihed = 0.9695 E_impro = 0.0000 E_vdwl = 722.3287
	+E_coul = 14903.8865 E_long = -19678.1144 Press = -771.0808
	+Volume = 10977.6640
	+SHAKE stats (type/ave/delta) on step 35000
	+ 2 1.08995 3.077e-06
	+ 4 0.944951 0
	+ 5 0.99995 1.92791e-05
	+ 6 109.47 0.00167988
	+---------------- Step 35000 ----- CPU = 121.5208 (sec) ----------------
	+TotEng = -3405.6938 KinEng = 676.9836 Temp = 312.5421
	+PotEng = -4082.6774 E_bond = 0.3970 E_angle = 3.6982
	+E_dihed = 0.1596 E_impro = 0.0000 E_vdwl = 770.8501
	+E_coul = 14818.3915 E_long = -19676.1738 Press = -565.7203
	+Volume = 11128.4329
	+SHAKE stats (type/ave/delta) on step 40000
	+ 2 1.09005 1.69232e-07
	+ 4 0.945045 0
	+ 5 1.00005 4.55912e-06
	+ 6 109.47 0.000448454
	+---------------- Step 40000 ----- CPU = 138.8818 (sec) ----------------
	+TotEng = -3436.3604 KinEng = 642.0759 Temp = 296.4263
	+PotEng = -4078.4362 E_bond = 0.0920 E_angle = 2.5422
	+E_dihed = 0.2410 E_impro = 0.0000 E_vdwl = 810.5892
	+E_coul = 14786.3204 E_long = -19678.2211 Press = 529.1474
	+Volume = 10888.8417
	+SHAKE stats (type/ave/delta) on step 45000
	+ 2 1.08987 3.62556e-06
	+ 4 0.944885 0
	+ 5 0.999879 1.17496e-05
	+ 6 109.47 0.0014101
	+---------------- Step 45000 ----- CPU = 156.6054 (sec) ----------------
	+TotEng = -3416.3816 KinEng = 635.7347 Temp = 293.4988
	+PotEng = -4052.1163 E_bond = 0.2405 E_angle = 3.9894
	+E_dihed = 0.7364 E_impro = 0.0000 E_vdwl = 849.6695
	+E_coul = 14771.5891 E_long = -19678.3412 Press = 1457.7171
	+Volume = 10940.4680
	+SHAKE stats (type/ave/delta) on step 50000
	+ 2 1.08993 1.62991e-06
	+ 4 0.944937 0
	+ 5 0.999934 7.55404e-06
	+ 6 109.47 0.000657302
	+---------------- Step 50000 ----- CPU = 174.1967 (sec) ----------------
	+TotEng = -3380.3963 KinEng = 659.9989 Temp = 304.7009
	+PotEng = -4040.3952 E_bond = 0.4936 E_angle = 5.7515
	+E_dihed = 0.1752 E_impro = 0.0000 E_vdwl = 780.9137
	+E_coul = 14850.8056 E_long = -19678.5349 Press = 402.7908
	+Volume = 10892.6818
	+SHAKE stats (type/ave/delta) on step 55000
	+ 2 1.09001 4.71298e-07
	+ 4 0.945008 0
	+ 5 1.00001 5.18491e-06
	+ 6 109.47 0.000575356
	+---------------- Step 55000 ----- CPU = 191.9257 (sec) ----------------
	+TotEng = -3326.1940 KinEng = 672.5077 Temp = 310.4758
	+PotEng = -3998.7017 E_bond = 0.5501 E_angle = 4.3579
	+E_dihed = 0.3021 E_impro = 0.0000 E_vdwl = 771.9676
	+E_coul = 14903.2938 E_long = -19679.1731 Press = 516.9554
	+Volume = 10822.4659
	+SHAKE stats (type/ave/delta) on step 60000
	+ 2 1.08988 6.17482e-07
	+ 4 0.944901 0
	+ 5 0.999894 4.42888e-06
	+ 6 109.47 0.000491596
	+---------------- Step 60000 ----- CPU = 209.2826 (sec) ----------------
	+TotEng = -3353.1872 KinEng = 691.6196 Temp = 319.2991
	+PotEng = -4044.8068 E_bond = 0.3393 E_angle = 2.3943
	+E_dihed = 0.0470 E_impro = 0.0000 E_vdwl = 751.1859
	+E_coul = 14879.9458 E_long = -19678.7192 Press = -512.3628
	+Volume = 11040.3273
	+SHAKE stats (type/ave/delta) on step 65000
	+ 2 1.09016 1.11793e-06
	+ 4 0.945139 0
	+ 5 1.00015 4.97862e-06
	+ 6 109.47 0.000419115
	+---------------- Step 65000 ----- CPU = 226.6712 (sec) ----------------
	+TotEng = -3332.8908 KinEng = 661.0783 Temp = 305.1992
	+PotEng = -3993.9691 E_bond = 0.7158 E_angle = 4.0135
	+E_dihed = 2.1156 E_impro = 0.0000 E_vdwl = 742.7205
	+E_coul = 14935.2639 E_long = -19678.7983 Press = 108.9533
	+Volume = 10914.8178
	+SHAKE stats (type/ave/delta) on step 70000
	+ 2 1.09002 1.74316e-06
	+ 4 0.945019 0
	+ 5 1.00002 6.9477e-06
	+ 6 109.47 0.00065268
	+---------------- Step 70000 ----- CPU = 244.2525 (sec) ----------------
	+TotEng = -3392.9056 KinEng = 639.1123 Temp = 295.0582
	+PotEng = -4032.0179 E_bond = 1.0680 E_angle = 3.8199
	+E_dihed = 0.6039 E_impro = 0.0000 E_vdwl = 742.3744
	+E_coul = 14899.8491 E_long = -19679.7331 Press = -537.0674
	+Volume = 10970.0037
	+SHAKE stats (type/ave/delta) on step 75000
	+ 2 1.08997 1.45274e-06
	+ 4 0.944974 0
	+ 5 0.999973 6.99604e-06
	+ 6 109.47 0.000769632
	+---------------- Step 75000 ----- CPU = 262.0329 (sec) ----------------
	+TotEng = -3410.2013 KinEng = 647.9139 Temp = 299.1216
	+PotEng = -4058.1152 E_bond = 0.4350 E_angle = 5.3221
	+E_dihed = 0.5104 E_impro = 0.0000 E_vdwl = 737.2997
	+E_coul = 14878.4904 E_long = -19680.1728 Press = -914.2473
	+Volume = 10870.3732
	+SHAKE stats (type/ave/delta) on step 80000
	+ 2 1.09023 9.66104e-07
	+ 4 0.945201 0
	+ 5 1.00021 4.42375e-06
	+ 6 109.47 0.000500809
	+---------------- Step 80000 ----- CPU = 280.1114 (sec) ----------------
	+TotEng = -3346.0921 KinEng = 640.5121 Temp = 295.7044
	+PotEng = -3986.6043 E_bond = 0.1080 E_angle = 3.9074
	+E_dihed = 0.0696 E_impro = 0.0000 E_vdwl = 792.1240
	+E_coul = 14896.8474 E_long = -19679.6607 Press = 580.8765
	+Volume = 11142.0237
	+SHAKE stats (type/ave/delta) on step 85000
	+ 2 1.09001 1.50957e-06
	+ 4 0.94501 0
	+ 5 1.00001 7.61529e-06
	+ 6 109.47 0.000574453
	+---------------- Step 85000 ----- CPU = 297.8024 (sec) ----------------
	+TotEng = -3369.6487 KinEng = 653.3392 Temp = 301.6263
	+PotEng = -4022.9878 E_bond = 0.0231 E_angle = 3.9558
	+E_dihed = 0.6488 E_impro = 0.0000 E_vdwl = 793.7442
	+E_coul = 14859.8728 E_long = -19681.2325 Press = 265.3427
	+Volume = 11073.3519
	+SHAKE stats (type/ave/delta) on step 90000
	+ 2 1.08993 1.1874e-06
	+ 4 0.944938 0
	+ 5 0.999935 9.454e-06
	+ 6 109.47 0.00108997
	+---------------- Step 90000 ----- CPU = 315.5272 (sec) ----------------
	+TotEng = -3387.0203 KinEng = 643.0867 Temp = 296.8930
	+PotEng = -4030.1070 E_bond = 0.6538 E_angle = 2.8844
	+E_dihed = 0.0780 E_impro = 0.0000 E_vdwl = 782.1617
	+E_coul = 14862.0302 E_long = -19677.9150 Press = 394.3187
	+Volume = 10851.2465
	+SHAKE stats (type/ave/delta) on step 95000
	+ 2 1.09019 3.65275e-06
	+ 4 0.945162 0
	+ 5 1.00017 1.24164e-05
	+ 6 109.47 0.00108946
	+---------------- Step 95000 ----- CPU = 333.3890 (sec) ----------------
	+TotEng = -3405.3808 KinEng = 621.7656 Temp = 287.0497
	+PotEng = -4027.1463 E_bond = 0.7041 E_angle = 4.0469
	+E_dihed = 1.0214 E_impro = 0.0000 E_vdwl = 699.5093
	+E_coul = 14945.7400 E_long = -19678.1680 Press = -1640.3518
	+Volume = 11098.4795
	+SHAKE stats (type/ave/delta) on step 100000
	+ 2 1.09002 2.87564e-06
	+ 4 0.945019 0
	+ 5 1.00002 1.06407e-05
	+ 6 109.47 0.000741985
	+---------------- Step 100000 ----- CPU = 351.5885 (sec) ----------------
	+TotEng = -3317.6701 KinEng = 662.3375 Temp = 305.7805
	+PotEng = -3980.0076 E_bond = 0.3498 E_angle = 5.3440
	+E_dihed = 1.3028 E_impro = 0.0000 E_vdwl = 771.6363
	+E_coul = 14919.0201 E_long = -19677.6607 Press = 204.1576
	+Volume = 11213.7083
	+SHAKE stats (type/ave/delta) on step 105000
	+ 2 1.08988 6.8305e-07
	+ 4 0.944898 0
	+ 5 0.999893 3.89379e-06
	+ 6 109.47 0.000430874
	+---------------- Step 105000 ----- CPU = 369.7925 (sec) ----------------
	+TotEng = -3400.9329 KinEng = 679.2503 Temp = 313.5886
	+PotEng = -4080.1832 E_bond = 0.0554 E_angle = 2.9049
	+E_dihed = 0.6487 E_impro = 0.0000 E_vdwl = 753.6910
	+E_coul = 14842.7393 E_long = -19680.2224 Press = -424.5376
	+Volume = 10823.8496
	+SHAKE stats (type/ave/delta) on step 110000
	+ 2 1.08991 6.42315e-07
	+ 4 0.944923 0
	+ 5 0.99992 5.1481e-06
	+ 6 109.47 0.000387394
	+---------------- Step 110000 ----- CPU = 387.5451 (sec) ----------------
	+TotEng = -3415.5543 KinEng = 659.2765 Temp = 304.3674
	+PotEng = -4074.8308 E_bond = 0.3955 E_angle = 4.4507
	+E_dihed = 1.0002 E_impro = 0.0000 E_vdwl = 793.0155
	+E_coul = 14805.8938 E_long = -19679.5865 Press = 522.8773
	+Volume = 10733.2968
	+SHAKE stats (type/ave/delta) on step 115000
	+ 2 1.08994 1.62461e-06
	+ 4 0.944949 0
	+ 5 0.999948 3.99798e-06
	+ 6 109.47 0.000382443
	+---------------- Step 115000 ----- CPU = 405.2746 (sec) ----------------
	+TotEng = -3365.4275 KinEng = 659.1566 Temp = 304.3120
	+PotEng = -4024.5841 E_bond = 0.8271 E_angle = 5.1121
	+E_dihed = 0.2809 E_impro = 0.0000 E_vdwl = 724.2248
	+E_coul = 14925.4846 E_long = -19680.5137 Press = -230.9639
	+Volume = 10667.8894
	+SHAKE stats (type/ave/delta) on step 120000
	+ 2 1.0899 2.41089e-06
	+ 4 0.94491 0
	+ 5 0.999904 6.1217e-06
	+ 6 109.47 0.000575643
	+---------------- Step 120000 ----- CPU = 423.6108 (sec) ----------------
	+TotEng = -3333.5945 KinEng = 641.7605 Temp = 296.2808
	+PotEng = -3975.3550 E_bond = 0.3130 E_angle = 3.5134
	+E_dihed = 0.2318 E_impro = 0.0000 E_vdwl = 768.4836
	+E_coul = 14931.2606 E_long = -19679.1574 Press = 2.5714
	+Volume = 11284.7739
	+SHAKE stats (type/ave/delta) on step 125000
	+ 2 1.08994 9.26425e-07
	+ 4 0.944952 0
	+ 5 0.99995 4.24635e-06
	+ 6 109.47 0.000452096
	+---------------- Step 125000 ----- CPU = 441.4584 (sec) ----------------
	+TotEng = -3398.8582 KinEng = 649.1728 Temp = 299.7028
	+PotEng = -4048.0310 E_bond = 0.4903 E_angle = 2.6877
	+E_dihed = 1.9020 E_impro = 0.0000 E_vdwl = 783.9751
	+E_coul = 14842.0943 E_long = -19679.1804 Press = 124.3555
	+Volume = 10975.4799
	+SHAKE stats (type/ave/delta) on step 130000
	+ 2 1.09009 1.3303e-06
	+ 4 0.94508 0
	+ 5 1.00008 7.41383e-06
	+ 6 109.47 0.000628994
	+---------------- Step 130000 ----- CPU = 459.9745 (sec) ----------------
	+TotEng = -3361.5977 KinEng = 663.2104 Temp = 306.1835
	+PotEng = -4024.8081 E_bond = 0.0522 E_angle = 1.5357
	+E_dihed = 0.1103 E_impro = 0.0000 E_vdwl = 767.8264
	+E_coul = 14887.1415 E_long = -19681.4741 Press = -95.8835
	+Volume = 11162.2650
	+SHAKE stats (type/ave/delta) on step 135000
	+ 2 1.09004 1.36592e-06
	+ 4 0.945032 0
	+ 5 1.00004 5.89874e-06
	+ 6 109.47 0.000616657
	+---------------- Step 135000 ----- CPU = 477.8858 (sec) ----------------
	+TotEng = -3353.7720 KinEng = 701.5467 Temp = 323.8822
	+PotEng = -4055.3187 E_bond = 0.3483 E_angle = 6.2627
	+E_dihed = 0.1317 E_impro = 0.0000 E_vdwl = 793.0862
	+E_coul = 14824.8835 E_long = -19680.0311 Press = 299.8792
	+Volume = 10889.3448
	+SHAKE stats (type/ave/delta) on step 140000
	+ 2 1.08998 3.57472e-07
	+ 4 0.944984 0
	+ 5 0.999984 4.62048e-06
	+ 6 109.47 0.0004024
	+---------------- Step 140000 ----- CPU = 495.6970 (sec) ----------------
	+TotEng = -3376.9494 KinEng = 665.6295 Temp = 307.3003
	+PotEng = -4042.5789 E_bond = 1.7326 E_angle = 5.6703
	+E_dihed = 0.3621 E_impro = 0.0000 E_vdwl = 748.2435
	+E_coul = 14881.0767 E_long = -19679.6641 Press = -894.2090
	+Volume = 11081.5091
	+SHAKE stats (type/ave/delta) on step 145000
	+ 2 1.09001 1.83552e-07
	+ 4 0.945005 0
	+ 5 1.00001 4.21105e-06
	+ 6 109.47 0.000379035
	+---------------- Step 145000 ----- CPU = 513.2649 (sec) ----------------
	+TotEng = -3444.2276 KinEng = 617.4227 Temp = 285.0448
	+PotEng = -4061.6503 E_bond = 0.1431 E_angle = 4.2950
	+E_dihed = 2.2080 E_impro = 0.0000 E_vdwl = 737.6653
	+E_coul = 14872.9891 E_long = -19678.9508 Press = -1116.4856
	+Volume = 11039.2753
	+SHAKE stats (type/ave/delta) on step 150000
	+ 2 1.08994 1.62933e-06
	+ 4 0.944945 0
	+ 5 0.999941 5.20956e-06
	+ 6 109.47 0.000515707
	+---------------- Step 150000 ----- CPU = 530.5283 (sec) ----------------
	+TotEng = -3357.0067 KinEng = 667.0218 Temp = 307.9431
	+PotEng = -4024.0285 E_bond = 0.7096 E_angle = 2.1300
	+E_dihed = 0.9500 E_impro = 0.0000 E_vdwl = 774.3203
	+E_coul = 14875.2029 E_long = -19677.3413 Press = -152.7906
	+Volume = 11168.3433
	+SHAKE stats (type/ave/delta) on step 155000
	+ 2 1.09 3.46282e-06
	+ 4 0.945002 0
	+ 5 1 1.19795e-05
	+ 6 109.47 0.00111156
	+---------------- Step 155000 ----- CPU = 547.5846 (sec) ----------------
	+TotEng = -3412.5057 KinEng = 606.6542 Temp = 280.0733
	+PotEng = -4019.1599 E_bond = 0.6208 E_angle = 4.7396
	+E_dihed = 0.1950 E_impro = 0.0000 E_vdwl = 762.0778
	+E_coul = 14891.9248 E_long = -19678.7179 Press = -206.7397
	+Volume = 10872.3250
	+SHAKE stats (type/ave/delta) on step 160000
	+ 2 1.09012 3.57265e-06
	+ 4 0.945103 0
	+ 5 1.00011 9.07035e-06
	+ 6 109.47 0.000727621
	+---------------- Step 160000 ----- CPU = 564.6097 (sec) ----------------
	+TotEng = -3442.3200 KinEng = 654.7367 Temp = 302.2715
	+PotEng = -4097.0567 E_bond = 1.1854 E_angle = 6.7271
	+E_dihed = 0.2155 E_impro = 0.0000 E_vdwl = 813.9756
	+E_coul = 14760.6780 E_long = -19679.8383 Press = 518.7008
	+Volume = 10900.1262
	+SHAKE stats (type/ave/delta) on step 165000
	+ 2 1.09014 1.10871e-06
	+ 4 0.945119 0
	+ 5 1.00013 5.5195e-06
	+ 6 109.47 0.000496
	+---------------- Step 165000 ----- CPU = 581.5044 (sec) ----------------
	+TotEng = -3447.9083 KinEng = 628.6902 Temp = 290.2466
	+PotEng = -4076.5984 E_bond = 2.8230 E_angle = 7.7679
	+E_dihed = 0.6893 E_impro = 0.0000 E_vdwl = 796.0285
	+E_coul = 14796.4053 E_long = -19680.3125 Press = 474.1089
	+Volume = 10633.4686
	+SHAKE stats (type/ave/delta) on step 170000
	+ 2 1.09002 7.95576e-06
	+ 4 0.94502 0
	+ 5 1.00002 9.42363e-06
	+ 6 109.47 0.000882401
	+---------------- Step 170000 ----- CPU = 598.4591 (sec) ----------------
	+TotEng = -3362.2620 KinEng = 650.8056 Temp = 300.4566
	+PotEng = -4013.0676 E_bond = 1.1295 E_angle = 6.0918
	+E_dihed = 0.5802 E_impro = 0.0000 E_vdwl = 790.1608
	+E_coul = 14865.2425 E_long = -19676.2724 Press = 454.1547
	+Volume = 11039.6944
	+SHAKE stats (type/ave/delta) on step 175000
	+ 2 1.08991 1.80775e-06
	+ 4 0.944922 0
	+ 5 0.999915 1.05523e-05
	+ 6 109.47 0.000855367
	+---------------- Step 175000 ----- CPU = 615.4065 (sec) ----------------
	+TotEng = -3415.5327 KinEng = 617.5998 Temp = 285.1265
	+PotEng = -4033.1325 E_bond = 0.7719 E_angle = 6.6885
	+E_dihed = 0.0885 E_impro = 0.0000 E_vdwl = 772.7911
	+E_coul = 14867.5204 E_long = -19680.9930 Press = 185.2958
	+Volume = 10873.7788
	+SHAKE stats (type/ave/delta) on step 180000
	+ 2 1.09005 1.02449e-06
	+ 4 0.945041 0
	+ 5 1.00004 6.72001e-06
	+ 6 109.47 0.000532649
	+---------------- Step 180000 ----- CPU = 631.9396 (sec) ----------------
	+TotEng = -3405.4634 KinEng = 629.5510 Temp = 290.6440
	+PotEng = -4035.0144 E_bond = 0.4549 E_angle = 3.8585
	+E_dihed = 0.0783 E_impro = 0.0000 E_vdwl = 754.8693
	+E_coul = 14885.4338 E_long = -19679.7091 Press = -45.7710
	+Volume = 10930.3090
	+SHAKE stats (type/ave/delta) on step 185000
	+ 2 1.08999 1.61792e-07
	+ 4 0.944993 0
	+ 5 0.999994 3.95247e-06
	+ 6 109.47 0.000374766
	+---------------- Step 185000 ----- CPU = 648.6382 (sec) ----------------
	+TotEng = -3366.8262 KinEng = 680.7642 Temp = 314.2875
	+PotEng = -4047.5903 E_bond = 0.0888 E_angle = 3.6315
	+E_dihed = 0.9745 E_impro = 0.0000 E_vdwl = 725.5970
	+E_coul = 14899.7246 E_long = -19677.6067 Press = -910.5542
	+Volume = 11034.6726
	+SHAKE stats (type/ave/delta) on step 190000
	+ 2 1.09002 4.83588e-07
	+ 4 0.945017 0
	+ 5 1.00002 4.63054e-06
	+ 6 109.47 0.000409906
	+---------------- Step 190000 ----- CPU = 665.6857 (sec) ----------------
	+TotEng = -3408.8954 KinEng = 647.2054 Temp = 298.7945
	+PotEng = -4056.1008 E_bond = 0.2091 E_angle = 1.9409
	+E_dihed = 0.0583 E_impro = 0.0000 E_vdwl = 818.0770
	+E_coul = 14800.7001 E_long = -19677.0862 Press = 899.6857
	+Volume = 10882.5782
	+SHAKE stats (type/ave/delta) on step 195000
	+ 2 1.09004 3.30249e-06
	+ 4 0.945034 0
	+ 5 1.00004 1.36852e-05
	+ 6 109.47 0.00128049
	+---------------- Step 195000 ----- CPU = 682.7621 (sec) ----------------
	+TotEng = -3387.2321 KinEng = 644.6736 Temp = 297.6256
	+PotEng = -4031.9057 E_bond = 0.0523 E_angle = 2.4400
	+E_dihed = 0.6184 E_impro = 0.0000 E_vdwl = 800.9492
	+E_coul = 14844.0924 E_long = -19680.0580 Press = 1111.9497
	+Volume = 10756.4549
	+SHAKE stats (type/ave/delta) on step 200000
	+ 2 1.0901 4.7709e-07
	+ 4 0.945086 0
	+ 5 1.00009 3.71314e-06
	+ 6 109.47 0.000412903
	+---------------- Step 200000 ----- CPU = 699.7505 (sec) ----------------
	+TotEng = -3390.5204 KinEng = 657.8433 Temp = 303.7057
	+PotEng = -4048.3637 E_bond = 0.3886 E_angle = 2.5389
	+E_dihed = 0.4860 E_impro = 0.0000 E_vdwl = 763.5441
	+E_coul = 14862.3584 E_long = -19677.6797 Press = -260.1109
	+Volume = 10883.9437
	+SHAKE stats (type/ave/delta) on step 205000
	+ 2 1.08992 2.75455e-08
	+ 4 0.944931 0
	+ 5 0.999927 4.1176e-06
	+ 6 109.47 0.000365185
	+---------------- Step 205000 ----- CPU = 716.9347 (sec) ----------------
	+TotEng = -3405.4935 KinEng = 638.0337 Temp = 294.5602
	+PotEng = -4043.5272 E_bond = 2.1666 E_angle = 1.6117
	+E_dihed = 0.4198 E_impro = 0.0000 E_vdwl = 765.0667
	+E_coul = 14866.6868 E_long = -19679.4789 Press = -437.3268
	+Volume = 11248.1408
	+SHAKE stats (type/ave/delta) on step 210000
	+ 2 1.08988 1.59261e-07
	+ 4 0.944893 0
	+ 5 0.999888 4.38502e-06
	+ 6 109.47 0.000377761
	+---------------- Step 210000 ----- CPU = 734.3528 (sec) ----------------
	+TotEng = -3402.5641 KinEng = 643.5148 Temp = 297.0907
	+PotEng = -4046.0789 E_bond = 0.0401 E_angle = 3.9927
	+E_dihed = 0.1975 E_impro = 0.0000 E_vdwl = 771.7917
	+E_coul = 14860.3886 E_long = -19682.4894 Press = 268.3055
	+Volume = 10651.2015
	+SHAKE stats (type/ave/delta) on step 215000
	+ 2 1.08994 2.36753e-06
	+ 4 0.944952 0
	+ 5 0.99995 5.06539e-06
	+ 6 109.47 0.000495506
	+---------------- Step 215000 ----- CPU = 752.0683 (sec) ----------------
	+TotEng = -3403.6871 KinEng = 644.9038 Temp = 297.7319
	+PotEng = -4048.5909 E_bond = 0.0145 E_angle = 2.9421
	+E_dihed = 0.2275 E_impro = 0.0000 E_vdwl = 803.2648
	+E_coul = 14824.1094 E_long = -19679.1491 Press = 837.1510
	+Volume = 10809.3395
	+SHAKE stats (type/ave/delta) on step 220000
	+ 2 1.09014 1.69177e-06
	+ 4 0.945121 0
	+ 5 1.00013 8.74973e-06
	+ 6 109.47 0.000510027
	+---------------- Step 220000 ----- CPU = 769.4198 (sec) ----------------
	+TotEng = -3395.6248 KinEng = 673.6868 Temp = 311.0201
	+PotEng = -4069.3116 E_bond = 0.2574 E_angle = 4.8336
	+E_dihed = 0.3540 E_impro = 0.0000 E_vdwl = 815.8232
	+E_coul = 14789.8344 E_long = -19680.4142 Press = 807.1278
	+Volume = 10879.3886
	+SHAKE stats (type/ave/delta) on step 225000
	+ 2 1.09003 2.07385e-06
	+ 4 0.945027 0
	+ 5 1.00003 8.03965e-06
	+ 6 109.47 0.000749923
	+---------------- Step 225000 ----- CPU = 786.6281 (sec) ----------------
	+TotEng = -3386.6100 KinEng = 646.2776 Temp = 298.3661
	+PotEng = -4032.8876 E_bond = 0.3104 E_angle = 4.4186
	+E_dihed = 2.7428 E_impro = 0.0000 E_vdwl = 773.0465
	+E_coul = 14866.9309 E_long = -19680.3368 Press = -275.7268
	+Volume = 11036.7899
	+SHAKE stats (type/ave/delta) on step 230000
	+ 2 1.09 1.72393e-06
	+ 4 0.944995 0
	+ 5 0.999999 8.84518e-06
	+ 6 109.47 0.000648724
	+---------------- Step 230000 ----- CPU = 804.1231 (sec) ----------------
	+TotEng = -3324.3877 KinEng = 668.8828 Temp = 308.8023
	+PotEng = -3993.2705 E_bond = 0.7302 E_angle = 6.3050
	+E_dihed = 3.0362 E_impro = 0.0000 E_vdwl = 768.4122
	+E_coul = 14906.6731 E_long = -19678.4272 Press = 214.7781
	+Volume = 10958.6237
	+SHAKE stats (type/ave/delta) on step 235000
	+ 2 1.09 6.35971e-07
	+ 4 0.944999 0
	+ 5 1 4.94025e-06
	+ 6 109.47 0.000437698
	+---------------- Step 235000 ----- CPU = 821.4407 (sec) ----------------
	+TotEng = -3431.5096 KinEng = 646.9155 Temp = 298.6607
	+PotEng = -4078.4251 E_bond = 0.2260 E_angle = 2.4622
	+E_dihed = 0.0859 E_impro = 0.0000 E_vdwl = 824.6293
	+E_coul = 14774.4444 E_long = -19680.2730 Press = 717.3011
	+Volume = 10846.1257
	+SHAKE stats (type/ave/delta) on step 240000
	+ 2 1.09004 3.24862e-07
	+ 4 0.945036 9.99201e-16
	+ 5 1.00004 6.01158e-06
	+ 6 109.47 0.000443372
	+---------------- Step 240000 ----- CPU = 838.5922 (sec) ----------------
	+TotEng = -3383.5206 KinEng = 626.1945 Temp = 289.0944
	+PotEng = -4009.7151 E_bond = 0.6139 E_angle = 1.9812
	+E_dihed = 0.3877 E_impro = 0.0000 E_vdwl = 768.3374
	+E_coul = 14899.3321 E_long = -19680.3675 Press = 253.9096
	+Volume = 10884.3617
	+SHAKE stats (type/ave/delta) on step 245000
	+ 2 1.09005 1.97825e-07
	+ 4 0.945045 0
	+ 5 1.00005 3.73757e-06
	+ 6 109.47 0.00036956
	+---------------- Step 245000 ----- CPU = 855.7870 (sec) ----------------
	+TotEng = -3404.2596 KinEng = 635.4030 Temp = 293.3457
	+PotEng = -4039.6626 E_bond = 1.3460 E_angle = 3.5597
	+E_dihed = 0.5988 E_impro = 0.0000 E_vdwl = 728.4160
	+E_coul = 14906.5178 E_long = -19680.1009 Press = -1330.9082
	+Volume = 11179.9859
	+SHAKE stats (type/ave/delta) on step 250000
	+ 2 1.09004 1.15798e-06
	+ 4 0.945037 0
	+ 5 1.00004 6.57544e-06
	+ 6 109.47 0.000540051
	+---------------- Step 250000 ----- CPU = 873.1094 (sec) ----------------
	+TotEng = -3391.5006 KinEng = 636.1827 Temp = 293.7057
	+PotEng = -4027.6833 E_bond = 1.7934 E_angle = 3.3378
	+E_dihed = 0.5443 E_impro = 0.0000 E_vdwl = 793.1506
	+E_coul = 14852.5141 E_long = -19679.0236 Press = 576.4344
	+Volume = 10743.4084
	+Loop time of 873.11 on 6 procs for 250000 steps with 1090 atoms
	+
	+Pair time (%) = 427.497 (48.9626)
	+Bond time (%) = 1.42189 (0.162854)
	+Kspce time (%) = 138.413 (15.8528)
	+Neigh time (%) = 68.3097 (7.82372)
	+Comm time (%) = 77.9538 (8.9283)
	+Outpt time (%) = 0.00304639 (0.000348913)
	+Other time (%) = 159.512 (18.2694)
	+
	+Nlocal: 181.667 ave 191 max 172 min
	+Histogram: 1 0 0 0 2 2 0 0 0 1
	+Nghost: 4970.5 ave 5028 max 4929 min
	+Histogram: 1 2 0 1 0 0 0 0 1 1
	+Neighs: 66688.2 ave 69925 max 63706 min
	+Histogram: 1 2 0 0 0 1 0 0 0 2
	+
	+Total # of neighbors = 400129
	+Ave neighs/atom = 367.091
	+Ave special neighs/atom = 2.05872
	+Neighbor list builds = 20583
	+Dangerous builds = 3217
	+reset_timestep 0
	+
	+
	+variable lambda equal ramp(1.0,0.0)
	+variable minusl equal 1.0-v_lambda
	+variable q1 equal 0.145v_lambda-0.180(1.0-v_lambda)
	+variable q2 equal -0.180*(1.0-v_lambda)
	+variable q3 equal 0.060*(1.0-v_lambda)
	+variable q4 equal 0.040v_lambda+0.060(1.0-v_lambda)
	+variable q5 equal -0.683*v_lambda
	+variable q6 equal 0.418*v_lambda
	+
	+fix fADAPT all adapt/fep 125000 pair lj/cut/coul/long/soft lambda 23 78 v_minusl pair lj/cut/coul/long/soft lambda 3 4 v_minusl pair lj/cut/coul/long/soft lambda 4 6 v_lambda pair lj/cut/coul/long/soft lambda 56 78 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 atom charge 3 v_q3 atom charge 4 v_q4 atom charge 5 v_q5 atom charge 6 v_q6 after yes
	+
	+variable dlambda equal -0.05
	+variable minusdl equal 0.05
	+variable dq1 equal 0.145v_dlambda+0.180v_dlambda
	+variable dq2 equal 0.180*v_dlambda
	+variable dq3 equal -0.060*v_dlambda
	+variable dq4 equal 0.040v_dlambda-0.060v_dlambda
	+variable dq5 equal -0.683*v_dlambda
	+variable dq6 equal 0.418*v_dlambda
	+
	+compute cFEP all fep ${temp} pair lj/cut/coul/long/soft lambda 23 78 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 56 78 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6
	+compute cFEP all fep 300 pair lj/cut/coul/long/soft lambda 23 78 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 56 78 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6
	+
	+fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep10.lmp
	+
	+# compute cRDF all rdf 100 1 1
	+# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
	+
	+compute cMSD all msd
	+fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+fix fMSD all ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+
	+dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	+dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz
	+dump_modify dCONF element C C H H O H H O
	+
	+# restart ${nrestart} restart.*.lmp
	+
	+run ${nsteps}
	+run 2500000
	+PPPM initialization ...
	+ G vector (1/distance) = 0.268082
	+ grid = 12 12 12
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.02554
	+ estimated relative force accuracy = 7.69129e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 2717 288
	+FEP settings ...
	+ temperature = 300.000000
	+ tail no
	+ lj/cut/coul/long/soft lambda 2-3 7-8
	+ lj/cut/coul/long/soft lambda 3-3 4-4
	+ lj/cut/coul/long/soft lambda 4-4 6-6
	+ lj/cut/coul/long/soft lambda 5-6 7-8
	+ 1-1 charge
	+ 2-2 charge
	+ 3-3 charge
	+ 4-4 charge
	+ 5-5 charge
	+ 6-6 charge
	+SHAKE stats (type/ave/delta) on step 0
	+ 2 1.09004 1.15798e-06
	+ 4 0.945037 0
	+ 5 1.00004 6.57544e-06
	+ 6 109.47 0.000540051
	+Memory usage per processor = 10.4222 Mbytes
	+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	+TotEng = -3391.2280 KinEng = 636.1827 Temp = 293.7057
	+PotEng = -4027.4106 E_bond = 1.7934 E_angle = 3.3378
	+E_dihed = 0.5443 E_impro = 0.0000 E_vdwl = 793.1506
	+E_coul = 14697.8895 E_long = -19524.1262 Press = 576.5895
	+Volume = 10743.4084
	+SHAKE stats (type/ave/delta) on step 5000
	+ 2 1.08991 2.90132e-07
	+ 4 0.944925 0
	+ 5 0.999921 4.37945e-06
	+ 6 109.47 0.000376844
	+---------------- Step 5000 ----- CPU = 15.9001 (sec) ----------------
	+TotEng = -3393.7934 KinEng = 674.6730 Temp = 311.4754
	+PotEng = -4068.4664 E_bond = 0.0017 E_angle = 10.6247
	+E_dihed = 0.2888 E_impro = 0.0000 E_vdwl = 810.3343
	+E_coul = 14636.0774 E_long = -19525.7932 Press = 477.1765
	+Volume = 10878.3678
	+SHAKE stats (type/ave/delta) on step 10000
	+ 2 1.09009 7.14779e-06
	+ 4 0.945078 0
	+ 5 1.00008 7.03476e-06
	+ 6 109.47 0.000625699
	+---------------- Step 10000 ----- CPU = 32.0623 (sec) ----------------
	+TotEng = -3394.3886 KinEng = 663.9327 Temp = 306.5169
	+PotEng = -4058.3212 E_bond = 2.1654 E_angle = 4.8233
	+E_dihed = 0.6680 E_impro = 0.0000 E_vdwl = 764.9775
	+E_coul = 14694.0563 E_long = -19525.0117 Press = -409.0745
	+Volume = 11040.8147
	+SHAKE stats (type/ave/delta) on step 15000
	+ 2 1.08999 3.41969e-06
	+ 4 0.944995 0
	+ 5 0.999995 5.44208e-06
	+ 6 109.47 0.000543523
	+---------------- Step 15000 ----- CPU = 47.4897 (sec) ----------------
	+TotEng = -3359.0276 KinEng = 619.5954 Temp = 286.0478
	+PotEng = -3978.6231 E_bond = 0.0977 E_angle = 8.4013
	+E_dihed = 0.1942 E_impro = 0.0000 E_vdwl = 732.6994
	+E_coul = 14805.9212 E_long = -19525.9369 Press = -386.8450
	+Volume = 11037.2727
	+SHAKE stats (type/ave/delta) on step 20000
	+ 2 1.0902 6.09501e-07
	+ 4 0.945172 0
	+ 5 1.00018 7.86376e-06
	+ 6 109.47 0.000489961
	+---------------- Step 20000 ----- CPU = 62.9268 (sec) ----------------
	+TotEng = -3463.6584 KinEng = 637.7148 Temp = 294.4130
	+PotEng = -4101.3732 E_bond = 0.1532 E_angle = 3.4180
	+E_dihed = 1.3493 E_impro = 0.0000 E_vdwl = 791.3262
	+E_coul = 14625.1760 E_long = -19522.7958 Press = -122.9024
	+Volume = 10889.6014
	+SHAKE stats (type/ave/delta) on step 25000
	+ 2 1.08998 6.97084e-07
	+ 4 0.944987 0
	+ 5 0.999987 6.2543e-06
	+ 6 109.47 0.00073404
	+---------------- Step 25000 ----- CPU = 78.6242 (sec) ----------------
	+TotEng = -3341.2269 KinEng = 679.9446 Temp = 313.9091
	+PotEng = -4021.1714 E_bond = 0.3883 E_angle = 3.0965
	+E_dihed = 1.6041 E_impro = 0.0000 E_vdwl = 737.7037
	+E_coul = 14759.0808 E_long = -19523.0449 Press = -375.9815
	+Volume = 10687.3993
	+SHAKE stats (type/ave/delta) on step 30000
	+ 2 1.09001 1.27205e-07
	+ 4 0.945012 0
	+ 5 1.00001 4.14614e-06
	+ 6 109.47 0.00038472
	+---------------- Step 30000 ----- CPU = 95.4568 (sec) ----------------
	+TotEng = -3429.6141 KinEng = 652.3813 Temp = 301.1840
	+PotEng = -4081.9954 E_bond = 0.1674 E_angle = 2.9178
	+E_dihed = 0.4588 E_impro = 0.0000 E_vdwl = 846.8323
	+E_coul = 14590.8691 E_long = -19523.2409 Press = 996.4917
	+Volume = 10967.3492
	+SHAKE stats (type/ave/delta) on step 35000
	+ 2 1.09002 3.41802e-06
	+ 4 0.945021 0
	+ 5 1.00002 9.85466e-06
	+ 6 109.47 0.000893475
	+---------------- Step 35000 ----- CPU = 112.4804 (sec) ----------------
	+TotEng = -3330.8431 KinEng = 666.9924 Temp = 307.9295
	+PotEng = -3997.8355 E_bond = 1.2393 E_angle = 3.2685
	+E_dihed = 0.2776 E_impro = 0.0000 E_vdwl = 769.3849
	+E_coul = 14752.0678 E_long = -19524.0736 Press = 557.8921
	+Volume = 10885.1236
	+SHAKE stats (type/ave/delta) on step 40000
	+ 2 1.09 2.13368e-06
	+ 4 0.944996 0
	+ 5 0.999997 4.49843e-06
	+ 6 109.47 0.000417141
	+---------------- Step 40000 ----- CPU = 129.8417 (sec) ----------------
	+TotEng = -3387.8514 KinEng = 644.6678 Temp = 297.6230
	+PotEng = -4032.5192 E_bond = 0.3489 E_angle = 3.8600
	+E_dihed = 0.4734 E_impro = 0.0000 E_vdwl = 759.5596
	+E_coul = 14724.5308 E_long = -19521.2918 Press = -498.6007
	+Volume = 11126.9727
	+SHAKE stats (type/ave/delta) on step 45000
	+ 2 1.08998 5.11683e-07
	+ 4 0.94498 0
	+ 5 0.99998 5.38872e-06
	+ 6 109.47 0.000463462
	+---------------- Step 45000 ----- CPU = 147.3806 (sec) ----------------
	+TotEng = -3363.7707 KinEng = 647.1769 Temp = 298.7813
	+PotEng = -4010.9476 E_bond = 0.9294 E_angle = 5.6239
	+E_dihed = 0.1567 E_impro = 0.0000 E_vdwl = 780.0991
	+E_coul = 14726.6747 E_long = -19524.4315 Press = 336.4134
	+Volume = 10932.9634
	+SHAKE stats (type/ave/delta) on step 50000
	+ 2 1.09007 8.3688e-06
	+ 4 0.945057 0
	+ 5 1.00006 1.80975e-05
	+ 6 109.47 0.0017404
	+---------------- Step 50000 ----- CPU = 164.8756 (sec) ----------------
	+TotEng = -3347.2806 KinEng = 675.5718 Temp = 311.8904
	+PotEng = -4022.8524 E_bond = 1.0009 E_angle = 2.0904
	+E_dihed = 0.8998 E_impro = 0.0000 E_vdwl = 774.3570
	+E_coul = 14722.4222 E_long = -19523.6226 Press = -119.2137
	+Volume = 11194.6995
	+SHAKE stats (type/ave/delta) on step 55000
	+ 2 1.08996 1.94957e-06
	+ 4 0.944962 0
	+ 5 0.999961 6.05764e-06
	+ 6 109.47 0.000592713
	+---------------- Step 55000 ----- CPU = 182.6294 (sec) ----------------
	+TotEng = -3411.6357 KinEng = 613.4915 Temp = 283.2298
	+PotEng = -4025.1271 E_bond = 0.3094 E_angle = 3.8582
	+E_dihed = 0.7113 E_impro = 0.0000 E_vdwl = 747.4646
	+E_coul = 14745.8974 E_long = -19523.3680 Press = -708.3316
	+Volume = 11025.9184
	+SHAKE stats (type/ave/delta) on step 60000
	+ 2 1.09009 2.43046e-07
	+ 4 0.945079 0
	+ 5 1.00008 4.03087e-06
	+ 6 109.47 0.000375721
	+---------------- Step 60000 ----- CPU = 199.6514 (sec) ----------------
	+TotEng = -3413.0916 KinEng = 612.9819 Temp = 282.9946
	+PotEng = -4026.0735 E_bond = 0.4260 E_angle = 3.2204
	+E_dihed = 0.4820 E_impro = 0.0000 E_vdwl = 790.1100
	+E_coul = 14704.3384 E_long = -19524.6502 Press = 466.2996
	+Volume = 10923.1024
	+SHAKE stats (type/ave/delta) on step 65000
	+ 2 1.09001 8.56111e-07
	+ 4 0.945007 0
	+ 5 1.00001 6.52157e-06
	+ 6 109.47 0.000726778
	+---------------- Step 65000 ----- CPU = 217.1742 (sec) ----------------
	+TotEng = -3360.0412 KinEng = 639.9611 Temp = 295.4500
	+PotEng = -4000.0024 E_bond = 0.0584 E_angle = 3.4731
	+E_dihed = 0.1611 E_impro = 0.0000 E_vdwl = 796.4423
	+E_coul = 14722.3352 E_long = -19522.4725 Press = 336.2924
	+Volume = 11186.0291
	+SHAKE stats (type/ave/delta) on step 70000
	+ 2 1.08999 5.60218e-07
	+ 4 0.94499 0
	+ 5 0.999991 3.7913e-06
	+ 6 109.47 0.000402107
	+---------------- Step 70000 ----- CPU = 234.3812 (sec) ----------------
	+TotEng = -3363.0580 KinEng = 652.5443 Temp = 301.2593
	+PotEng = -4015.6022 E_bond = 0.8622 E_angle = 2.4186
	+E_dihed = 0.4175 E_impro = 0.0000 E_vdwl = 791.4488
	+E_coul = 14713.1761 E_long = -19523.9255 Press = 435.7487
	+Volume = 11036.9353
	+SHAKE stats (type/ave/delta) on step 75000
	+ 2 1.08998 5.15816e-06
	+ 4 0.94498 0
	+ 5 0.99998 9.46182e-06
	+ 6 109.47 0.000826133
	+---------------- Step 75000 ----- CPU = 251.4587 (sec) ----------------
	+TotEng = -3383.0821 KinEng = 650.7624 Temp = 300.4366
	+PotEng = -4033.8444 E_bond = 0.5684 E_angle = 5.6815
	+E_dihed = 2.5420 E_impro = 0.0000 E_vdwl = 732.5030
	+E_coul = 14746.6208 E_long = -19521.7603 Press = -613.4031
	+Volume = 10789.3040
	+SHAKE stats (type/ave/delta) on step 80000
	+ 2 1.08991 2.5109e-06
	+ 4 0.944925 0
	+ 5 0.999922 7.5069e-06
	+ 6 109.47 0.000859488
	+---------------- Step 80000 ----- CPU = 268.4785 (sec) ----------------
	+TotEng = -3406.1568 KinEng = 635.2830 Temp = 293.2903
	+PotEng = -4041.4398 E_bond = 0.4707 E_angle = 1.8024
	+E_dihed = 0.7949 E_impro = 0.0000 E_vdwl = 799.9021
	+E_coul = 14677.9349 E_long = -19522.3447 Press = 405.8665
	+Volume = 11017.2963
	+SHAKE stats (type/ave/delta) on step 85000
	+ 2 1.08995 1.60489e-06
	+ 4 0.94496 0
	+ 5 0.999959 7.48783e-06
	+ 6 109.47 0.000608101
	+---------------- Step 85000 ----- CPU = 285.6566 (sec) ----------------
	+TotEng = -3332.8782 KinEng = 669.6985 Temp = 309.1788
	+PotEng = -4002.5767 E_bond = 0.4274 E_angle = 3.9091
	+E_dihed = 0.6557 E_impro = 0.0000 E_vdwl = 751.8721
	+E_coul = 14766.1518 E_long = -19525.5927 Press = 163.6761
	+Volume = 10940.2773
	+SHAKE stats (type/ave/delta) on step 90000
	+ 2 1.09004 2.33178e-07
	+ 4 0.945037 0
	+ 5 1.00004 3.93198e-06
	+ 6 109.47 0.000395059
	+---------------- Step 90000 ----- CPU = 302.8939 (sec) ----------------
	+TotEng = -3399.2597 KinEng = 650.3919 Temp = 300.2656
	+PotEng = -4049.6516 E_bond = 0.5417 E_angle = 3.1910
	+E_dihed = 1.7334 E_impro = 0.0000 E_vdwl = 782.1507
	+E_coul = 14688.3647 E_long = -19525.6330 Press = 193.4538
	+Volume = 10953.0579
	+SHAKE stats (type/ave/delta) on step 95000
	+ 2 1.09014 5.00342e-06
	+ 4 0.945116 0
	+ 5 1.00013 1.62943e-05
	+ 6 109.47 0.00125744
	+---------------- Step 95000 ----- CPU = 319.6046 (sec) ----------------
	+TotEng = -3355.5395 KinEng = 645.8284 Temp = 298.1588
	+PotEng = -4001.3678 E_bond = 0.8349 E_angle = 2.9643
	+E_dihed = 0.2277 E_impro = 0.0000 E_vdwl = 798.6692
	+E_coul = 14719.5852 E_long = -19523.6491 Press = 455.0291
	+Volume = 11194.0226
	+SHAKE stats (type/ave/delta) on step 100000
	+ 2 1.08991 2.02991e-06
	+ 4 0.944921 0
	+ 5 0.999917 8.52518e-06
	+ 6 109.47 0.00078353
	+---------------- Step 100000 ----- CPU = 335.9057 (sec) ----------------
	+TotEng = -3338.3172 KinEng = 674.2182 Temp = 311.2655
	+PotEng = -4012.5354 E_bond = 0.1328 E_angle = 3.8823
	+E_dihed = 0.0790 E_impro = 0.0000 E_vdwl = 742.2129
	+E_coul = 14764.5052 E_long = -19523.3476 Press = -637.8756
	+Volume = 11083.9073
	+SHAKE stats (type/ave/delta) on step 105000
	+ 2 1.09002 2.82562e-07
	+ 4 0.945017 0
	+ 5 1.00002 4.58338e-06
	+ 6 109.47 0.000347006
	+---------------- Step 105000 ----- CPU = 352.9827 (sec) ----------------
	+TotEng = -3413.6650 KinEng = 645.2594 Temp = 297.8961
	+PotEng = -4058.9243 E_bond = 0.1278 E_angle = 2.6056
	+E_dihed = 0.5418 E_impro = 0.0000 E_vdwl = 760.7066
	+E_coul = 14705.0674 E_long = -19527.9736 Press = 51.0128
	+Volume = 10803.2090
	+SHAKE stats (type/ave/delta) on step 110000
	+ 2 1.09001 4.59366e-06
	+ 4 0.945009 0
	+ 5 1.00001 5.56301e-06
	+ 6 109.47 0.000557702
	+---------------- Step 110000 ----- CPU = 370.2496 (sec) ----------------
	+TotEng = -3395.9968 KinEng = 636.0642 Temp = 293.6509
	+PotEng = -4032.0610 E_bond = 0.5332 E_angle = 4.3328
	+E_dihed = 0.2632 E_impro = 0.0000 E_vdwl = 790.9372
	+E_coul = 14697.5230 E_long = -19525.6504 Press = 560.5808
	+Volume = 10762.3924
	+SHAKE stats (type/ave/delta) on step 115000
	+ 2 1.09003 5.67755e-07
	+ 4 0.94503 0
	+ 5 1.00003 4.2984e-06
	+ 6 109.47 0.000414531
	+---------------- Step 115000 ----- CPU = 387.6323 (sec) ----------------
	+TotEng = -3403.3058 KinEng = 609.8880 Temp = 281.5662
	+PotEng = -4013.1938 E_bond = 0.1679 E_angle = 4.9335
	+E_dihed = 0.7395 E_impro = 0.0000 E_vdwl = 774.7840
	+E_coul = 14731.5982 E_long = -19525.4169 Press = -225.7362
	+Volume = 11240.2031
	+SHAKE stats (type/ave/delta) on step 120000
	+ 2 1.08999 3.32751e-06
	+ 4 0.944982 0
	+ 5 0.999992 1.13765e-05
	+ 6 109.47 0.00124541
	+---------------- Step 120000 ----- CPU = 404.8567 (sec) ----------------
	+TotEng = -3429.5427 KinEng = 632.9701 Temp = 292.2225
	+PotEng = -4062.5129 E_bond = 0.0267 E_angle = 2.3056
	+E_dihed = 0.9651 E_impro = 0.0000 E_vdwl = 802.6599
	+E_coul = 14655.7272 E_long = -19524.1973 Press = 694.7711
	+Volume = 10788.2680
	+SHAKE stats (type/ave/delta) on step 125000
	+ 2 1.08998 8.85669e-07
	+ 4 0.944984 0
	+ 5 0.999985 9.1596e-06
	+ 6 109.47 0.00086389
	+---------------- Step 125000 ----- CPU = 422.2748 (sec) ----------------
	+TotEng = -3443.3160 KinEng = 638.9669 Temp = 294.9910
	+PotEng = -4082.2829 E_bond = 0.2166 E_angle = 1.8628
	+E_dihed = 1.8309 E_impro = 0.0000 E_vdwl = 822.5481
	+E_coul = 14612.5556 E_long = -19521.2970 Press = 956.6298
	+Volume = 10613.0102
	+SHAKE stats (type/ave/delta) on step 130000
	+ 2 1.08997 6.0454e-07
	+ 4 0.944973 0
	+ 5 0.999973 4.02159e-06
	+ 6 109.47 0.000410782
	+---------------- Step 130000 ----- CPU = 438.3950 (sec) ----------------
	+TotEng = -3324.8460 KinEng = 655.4607 Temp = 302.6057
	+PotEng = -3980.3067 E_bond = 0.0393 E_angle = 1.9320
	+E_dihed = 0.7564 E_impro = 0.0000 E_vdwl = 745.5789
	+E_coul = 14793.9004 E_long = -19522.5137 Press = -332.0335
	+Volume = 11138.5443
	+SHAKE stats (type/ave/delta) on step 135000
	+ 2 1.08992 1.29857e-07
	+ 4 0.944933 0
	+ 5 0.99993 3.92755e-06
	+ 6 109.47 0.000359885
	+---------------- Step 135000 ----- CPU = 453.2347 (sec) ----------------
	+TotEng = -3373.8197 KinEng = 624.3731 Temp = 288.2535
	+PotEng = -3998.1928 E_bond = 1.8263 E_angle = 3.0113
	+E_dihed = 0.0362 E_impro = 0.0000 E_vdwl = 702.6365
	+E_coul = 14818.8553 E_long = -19524.5584 Press = -1454.9061
	+Volume = 11252.1902
	+SHAKE stats (type/ave/delta) on step 140000
	+ 2 1.09002 2.21857e-06
	+ 4 0.945015 0
	+ 5 1.00002 1.06162e-05
	+ 6 109.47 0.000958312
	+---------------- Step 140000 ----- CPU = 467.9989 (sec) ----------------
	+TotEng = -3364.9213 KinEng = 648.7265 Temp = 299.4967
	+PotEng = -4013.6477 E_bond = 0.3620 E_angle = 2.6979
	+E_dihed = 0.5444 E_impro = 0.0000 E_vdwl = 739.2572
	+E_coul = 14769.5534 E_long = -19526.0625 Press = -252.2934
	+Volume = 10997.4831
	+SHAKE stats (type/ave/delta) on step 145000
	+ 2 1.09006 5.96657e-07
	+ 4 0.945048 0
	+ 5 1.00005 6.02951e-06
	+ 6 109.47 0.000429489
	+---------------- Step 145000 ----- CPU = 483.0157 (sec) ----------------
	+TotEng = -3365.5437 KinEng = 661.4806 Temp = 305.3849
	+PotEng = -4027.0243 E_bond = 0.6786 E_angle = 4.6813
	+E_dihed = 0.8623 E_impro = 0.0000 E_vdwl = 735.2598
	+E_coul = 14754.1356 E_long = -19522.6420 Press = -541.5935
	+Volume = 10916.5169
	+SHAKE stats (type/ave/delta) on step 150000
	+ 2 1.09 7.83363e-07
	+ 4 0.945001 0
	+ 5 1 4.78698e-06
	+ 6 109.47 0.000545209
	+---------------- Step 150000 ----- CPU = 497.8270 (sec) ----------------
	+TotEng = -3415.3814 KinEng = 613.1928 Temp = 283.0920
	+PotEng = -4028.5743 E_bond = 2.0730 E_angle = 3.2339
	+E_dihed = 0.4301 E_impro = 0.0000 E_vdwl = 814.4732
	+E_coul = 14674.4143 E_long = -19523.1987 Press = 808.0729
	+Volume = 10882.0543
	+SHAKE stats (type/ave/delta) on step 155000
	+ 2 1.09016 3.60794e-07
	+ 4 0.945138 0
	+ 5 1.00015 5.35977e-06
	+ 6 109.47 0.000449663
	+---------------- Step 155000 ----- CPU = 514.3549 (sec) ----------------
	+TotEng = -3346.2343 KinEng = 671.4228 Temp = 309.9749
	+PotEng = -4017.6571 E_bond = 0.0298 E_angle = 5.5357
	+E_dihed = 0.1224 E_impro = 0.0000 E_vdwl = 727.7866
	+E_coul = 14773.8575 E_long = -19524.9890 Press = -651.4365
	+Volume = 10902.9896
	+SHAKE stats (type/ave/delta) on step 160000
	+ 2 1.08998 6.01418e-07
	+ 4 0.944985 0
	+ 5 0.999985 5.57758e-06
	+ 6 109.47 0.00042736
	+---------------- Step 160000 ----- CPU = 530.8426 (sec) ----------------
	+TotEng = -3376.3753 KinEng = 637.9877 Temp = 294.5390
	+PotEng = -4014.3630 E_bond = 0.3724 E_angle = 8.3989
	+E_dihed = 1.1536 E_impro = 0.0000 E_vdwl = 724.6899
	+E_coul = 14775.1960 E_long = -19524.1738 Press = -516.4419
	+Volume = 10889.0617
	+SHAKE stats (type/ave/delta) on step 165000
	+ 2 1.08994 1.19356e-07
	+ 4 0.944949 0
	+ 5 0.999947 4.49257e-06
	+ 6 109.47 0.00038044
	+---------------- Step 165000 ----- CPU = 547.4904 (sec) ----------------
	+TotEng = -3411.1410 KinEng = 632.8141 Temp = 292.1505
	+PotEng = -4043.9552 E_bond = 0.3048 E_angle = 3.5217
	+E_dihed = 0.8447 E_impro = 0.0000 E_vdwl = 770.1639
	+E_coul = 14706.4910 E_long = -19525.2813 Press = 149.5374
	+Volume = 10862.5855
	+SHAKE stats (type/ave/delta) on step 170000
	+ 2 1.09008 2.21785e-06
	+ 4 0.945074 0
	+ 5 1.00008 1.13031e-05
	+ 6 109.47 0.000778063
	+---------------- Step 170000 ----- CPU = 564.0379 (sec) ----------------
	+TotEng = -3385.8519 KinEng = 659.8733 Temp = 304.6429
	+PotEng = -4045.7252 E_bond = 0.1309 E_angle = 6.1756
	+E_dihed = 0.7919 E_impro = 0.0000 E_vdwl = 767.9813
	+E_coul = 14704.6129 E_long = -19525.4177 Press = -282.5035
	+Volume = 10874.5678
	+SHAKE stats (type/ave/delta) on step 175000
	+ 2 1.09019 6.80958e-07
	+ 4 0.945165 0
	+ 5 1.00018 4.69781e-06
	+ 6 109.47 0.000375355
	+---------------- Step 175000 ----- CPU = 580.5793 (sec) ----------------
	+TotEng = -3387.9184 KinEng = 639.3612 Temp = 295.1731
	+PotEng = -4027.2796 E_bond = 0.4691 E_angle = 2.7061
	+E_dihed = 1.5753 E_impro = 0.0000 E_vdwl = 696.5346
	+E_coul = 14799.8069 E_long = -19528.3716 Press = -1273.6869
	+Volume = 10890.7722
	+SHAKE stats (type/ave/delta) on step 180000
	+ 2 1.08999 1.89007e-06
	+ 4 0.944987 0
	+ 5 0.999987 5.47675e-06
	+ 6 109.47 0.000559091
	+---------------- Step 180000 ----- CPU = 596.9762 (sec) ----------------
	+TotEng = -3387.4223 KinEng = 659.0283 Temp = 304.2528
	+PotEng = -4046.4506 E_bond = 1.4434 E_angle = 4.6045
	+E_dihed = 0.5222 E_impro = 0.0000 E_vdwl = 817.9597
	+E_coul = 14654.9515 E_long = -19525.9320 Press = 715.1634
	+Volume = 11144.2260
	+SHAKE stats (type/ave/delta) on step 185000
	+ 2 1.09008 2.58348e-07
	+ 4 0.945071 0
	+ 5 1.00008 4.66585e-06
	+ 6 109.47 0.00038159
	+---------------- Step 185000 ----- CPU = 614.1969 (sec) ----------------
	+TotEng = -3343.3714 KinEng = 669.2349 Temp = 308.9648
	+PotEng = -4012.6063 E_bond = 0.4491 E_angle = 4.6119
	+E_dihed = 2.4968 E_impro = 0.0000 E_vdwl = 728.5417
	+E_coul = 14776.1753 E_long = -19524.8811 Press = -944.5213
	+Volume = 11091.5625
	+SHAKE stats (type/ave/delta) on step 190000
	+ 2 1.09014 4.92187e-06
	+ 4 0.945117 0
	+ 5 1.00013 1.69937e-05
	+ 6 109.47 0.00129787
	+---------------- Step 190000 ----- CPU = 631.0513 (sec) ----------------
	+TotEng = -3418.1004 KinEng = 640.5050 Temp = 295.7011
	+PotEng = -4058.6054 E_bond = 1.9747 E_angle = 5.2787
	+E_dihed = 1.0886 E_impro = 0.0000 E_vdwl = 692.5740
	+E_coul = 14766.0096 E_long = -19525.5309 Press = -2259.5119
	+Volume = 11123.6185
	+SHAKE stats (type/ave/delta) on step 195000
	+ 2 1.08996 4.94662e-07
	+ 4 0.944961 0
	+ 5 0.99996 5.46467e-06
	+ 6 109.47 0.000512858
	+---------------- Step 195000 ----- CPU = 647.4498 (sec) ----------------
	+TotEng = -3381.7180 KinEng = 647.3752 Temp = 298.8729
	+PotEng = -4029.0932 E_bond = 0.1453 E_angle = 4.5228
	+E_dihed = 0.4590 E_impro = 0.0000 E_vdwl = 757.1158
	+E_coul = 14733.7510 E_long = -19525.0871 Press = -41.8133
	+Volume = 10815.0035
	+SHAKE stats (type/ave/delta) on step 200000
	+ 2 1.09 1.92738e-06
	+ 4 0.944999 0
	+ 5 0.999999 6.84697e-06
	+ 6 109.47 0.000516176
	+---------------- Step 200000 ----- CPU = 663.9262 (sec) ----------------
	+TotEng = -3391.5815 KinEng = 618.4409 Temp = 285.5148
	+PotEng = -4010.0224 E_bond = 0.3707 E_angle = 0.7553
	+E_dihed = 1.4872 E_impro = 0.0000 E_vdwl = 783.7806
	+E_coul = 14725.9165 E_long = -19522.3326 Press = 527.6437
	+Volume = 10851.6136
	+SHAKE stats (type/ave/delta) on step 205000
	+ 2 1.08999 4.43438e-06
	+ 4 0.94499 0
	+ 5 0.999992 1.57719e-05
	+ 6 109.47 0.00146344
	+---------------- Step 205000 ----- CPU = 680.2713 (sec) ----------------
	+TotEng = -3412.3284 KinEng = 639.4138 Temp = 295.1974
	+PotEng = -4051.7423 E_bond = 1.5143 E_angle = 5.0137
	+E_dihed = 0.0306 E_impro = 0.0000 E_vdwl = 781.7054
	+E_coul = 14684.1887 E_long = -19524.1950 Press = 333.4357
	+Volume = 10879.0980
	+SHAKE stats (type/ave/delta) on step 210000
	+ 2 1.09004 1.14034e-06
	+ 4 0.945035 0
	+ 5 1.00004 6.43958e-06
	+ 6 109.47 0.000619495
	+---------------- Step 210000 ----- CPU = 696.8678 (sec) ----------------
	+TotEng = -3445.7569 KinEng = 640.6677 Temp = 295.7762
	+PotEng = -4086.4245 E_bond = 1.4060 E_angle = 2.1502
	+E_dihed = 0.1560 E_impro = 0.0000 E_vdwl = 756.8587
	+E_coul = 14679.1195 E_long = -19526.1149 Press = -791.3468
	+Volume = 10952.0287
	+SHAKE stats (type/ave/delta) on step 215000
	+ 2 1.09006 5.4799e-07
	+ 4 0.945048 0
	+ 5 1.00005 4.73391e-06
	+ 6 109.47 0.000367041
	+---------------- Step 215000 ----- CPU = 713.6258 (sec) ----------------
	+TotEng = -3381.1474 KinEng = 648.3681 Temp = 299.3313
	+PotEng = -4029.5154 E_bond = 0.4454 E_angle = 5.1205
	+E_dihed = 1.2318 E_impro = 0.0000 E_vdwl = 775.2026
	+E_coul = 14710.4723 E_long = -19521.9881 Press = 293.3635
	+Volume = 10747.0883
	+SHAKE stats (type/ave/delta) on step 220000
	+ 2 1.08993 2.12549e-06
	+ 4 0.944936 0
	+ 5 0.999933 8.52617e-06
	+ 6 109.47 0.000785741
	+---------------- Step 220000 ----- CPU = 730.4069 (sec) ----------------
	+TotEng = -3414.6155 KinEng = 656.0599 Temp = 302.8823
	+PotEng = -4070.6754 E_bond = 0.9604 E_angle = 2.6958
	+E_dihed = 0.1011 E_impro = 0.0000 E_vdwl = 764.3836
	+E_coul = 14686.1659 E_long = -19524.9821 Press = -417.5253
	+Volume = 11057.5792
	+SHAKE stats (type/ave/delta) on step 225000
	+ 2 1.08991 8.04685e-07
	+ 4 0.944922 0
	+ 5 0.999918 3.86893e-06
	+ 6 109.47 0.000359961
	+---------------- Step 225000 ----- CPU = 747.2590 (sec) ----------------
	+TotEng = -3364.4019 KinEng = 663.4384 Temp = 306.2888
	+PotEng = -4027.8404 E_bond = 0.2925 E_angle = 4.2869
	+E_dihed = 0.1872 E_impro = 0.0000 E_vdwl = 717.7454
	+E_coul = 14777.0383 E_long = -19527.3907 Press = -685.0149
	+Volume = 10749.0914
	+SHAKE stats (type/ave/delta) on step 230000
	+ 2 1.08992 3.53057e-06
	+ 4 0.944927 0
	+ 5 0.999923 5.36183e-06
	+ 6 109.47 0.000490728
	+---------------- Step 230000 ----- CPU = 764.0707 (sec) ----------------
	+TotEng = -3307.9253 KinEng = 658.6842 Temp = 304.0939
	+PotEng = -3966.6094 E_bond = 2.4813 E_angle = 1.3427
	+E_dihed = 1.0218 E_impro = 0.0000 E_vdwl = 754.6200
	+E_coul = 14799.5218 E_long = -19525.5969 Press = 360.7127
	+Volume = 10986.8590
	+SHAKE stats (type/ave/delta) on step 235000
	+ 2 1.0901 5.05331e-06
	+ 4 0.945081 0
	+ 5 1.00009 1.11278e-05
	+ 6 109.47 0.0013406
	+---------------- Step 235000 ----- CPU = 781.1597 (sec) ----------------
	+TotEng = -3424.5721 KinEng = 638.8470 Temp = 294.9357
	+PotEng = -4063.4191 E_bond = 0.0355 E_angle = 4.2678
	+E_dihed = 0.3486 E_impro = 0.0000 E_vdwl = 803.3262
	+E_coul = 14652.5529 E_long = -19523.9501 Press = 228.1055
	+Volume = 11151.6366
	+SHAKE stats (type/ave/delta) on step 240000
	+ 2 1.09004 1.48148e-07
	+ 4 0.945036 0
	+ 5 1.00004 4.09243e-06
	+ 6 109.47 0.000364929
	+---------------- Step 240000 ----- CPU = 798.3970 (sec) ----------------
	+TotEng = -3436.0121 KinEng = 658.5543 Temp = 304.0339
	+PotEng = -4094.5664 E_bond = 1.3969 E_angle = 1.6665
	+E_dihed = 0.1834 E_impro = 0.0000 E_vdwl = 798.6813
	+E_coul = 14629.0830 E_long = -19525.5775 Press = 462.3198
	+Volume = 10740.0757
	+SHAKE stats (type/ave/delta) on step 245000
	+ 2 1.09007 2.50242e-06
	+ 4 0.945064 0
	+ 5 1.00007 6.38826e-06
	+ 6 109.47 0.000565324
	+---------------- Step 245000 ----- CPU = 815.4703 (sec) ----------------
	+TotEng = -3359.1550 KinEng = 647.1078 Temp = 298.7494
	+PotEng = -4006.2629 E_bond = 2.7635 E_angle = 3.7299
	+E_dihed = 1.0755 E_impro = 0.0000 E_vdwl = 810.5736
	+E_coul = 14699.3866 E_long = -19523.7921 Press = 991.6740
	+Volume = 11074.0642
	+SHAKE stats (type/ave/delta) on step 250000
	+ 2 1.08988 5.24732e-07
	+ 4 0.944892 0
	+ 5 0.999887 4.85837e-06
	+ 6 109.47 0.000480311
	+---------------- Step 250000 ----- CPU = 832.4761 (sec) ----------------
	+TotEng = -3436.3868 KinEng = 638.4127 Temp = 294.7352
	+PotEng = -4074.7995 E_bond = 0.5978 E_angle = 3.4949
	+E_dihed = 0.4266 E_impro = 0.0000 E_vdwl = 786.0349
	+E_coul = 14659.6795 E_long = -19525.0332 Press = -176.7309
	+Volume = 10898.9780
	+SHAKE stats (type/ave/delta) on step 255000
	+ 2 1.09002 2.42748e-06
	+ 4 0.945016 0
	+ 5 1.00002 1.23731e-05
	+ 6 109.47 0.00104868
	+---------------- Step 255000 ----- CPU = 848.2317 (sec) ----------------
	+TotEng = -3389.6377 KinEng = 638.0668 Temp = 294.5755
	+PotEng = -4027.7045 E_bond = 0.1888 E_angle = 3.6900
	+E_dihed = 0.3333 E_impro = 0.0000 E_vdwl = 780.1556
	+E_coul = 14712.3687 E_long = -19524.4409 Press = 356.4881
	+Volume = 10886.4216
	+SHAKE stats (type/ave/delta) on step 260000
	+ 2 1.08993 8.70408e-07
	+ 4 0.944942 0
	+ 5 0.999939 6.09646e-06
	+ 6 109.47 0.000577888
	+---------------- Step 260000 ----- CPU = 864.6608 (sec) ----------------
	+TotEng = -3335.3106 KinEng = 643.4979 Temp = 297.0828
	+PotEng = -3978.8084 E_bond = 0.5529 E_angle = 2.9941
	+E_dihed = 1.0749 E_impro = 0.0000 E_vdwl = 743.9535
	+E_coul = 14796.8598 E_long = -19524.2436 Press = -145.7478
	+Volume = 11126.1377
	+SHAKE stats (type/ave/delta) on step 265000
	+ 2 1.08996 4.23123e-06
	+ 4 0.944962 0
	+ 5 0.999961 7.18721e-06
	+ 6 109.47 0.000602108
	+---------------- Step 265000 ----- CPU = 880.4656 (sec) ----------------
	+TotEng = -3360.1289 KinEng = 665.0772 Temp = 307.0454
	+PotEng = -4025.2061 E_bond = 0.0256 E_angle = 6.9487
	+E_dihed = 1.2772 E_impro = 0.0000 E_vdwl = 756.0303
	+E_coul = 14735.7374 E_long = -19525.2253 Press = 207.1733
	+Volume = 10698.3774
	+SHAKE stats (type/ave/delta) on step 270000
	+ 2 1.08996 9.33775e-07
	+ 4 0.944964 0
	+ 5 0.999963 5.86792e-06
	+ 6 109.47 0.000542276
	+---------------- Step 270000 ----- CPU = 896.1987 (sec) ----------------
	+TotEng = -3389.6148 KinEng = 650.0483 Temp = 300.1070
	+PotEng = -4039.6631 E_bond = 1.6729 E_angle = 3.4571
	+E_dihed = 0.3670 E_impro = 0.0000 E_vdwl = 767.2635
	+E_coul = 14716.0307 E_long = -19528.4542 Press = 78.7211
	+Volume = 10831.2530
	+SHAKE stats (type/ave/delta) on step 275000
	+ 2 1.08998 1.21502e-06
	+ 4 0.94498 0
	+ 5 0.99998 5.43225e-06
	+ 6 109.47 0.000488216
	+---------------- Step 275000 ----- CPU = 911.9800 (sec) ----------------
	+TotEng = -3394.0824 KinEng = 616.5305 Temp = 284.6328
	+PotEng = -4010.6129 E_bond = 2.0514 E_angle = 5.0389
	+E_dihed = 1.0448 E_impro = 0.0000 E_vdwl = 821.2440
	+E_coul = 14684.5381 E_long = -19524.5301 Press = 1093.5920
	+Volume = 10821.5582
	+SHAKE stats (type/ave/delta) on step 280000
	+ 2 1.09007 3.5088e-06
	+ 4 0.945062 0
	+ 5 1.00007 1.01647e-05
	+ 6 109.47 0.0010647
	+---------------- Step 280000 ----- CPU = 929.1295 (sec) ----------------
	+TotEng = -3375.2678 KinEng = 653.1684 Temp = 301.5474
	+PotEng = -4028.4362 E_bond = 2.7524 E_angle = 2.6301
	+E_dihed = 0.1490 E_impro = 0.0000 E_vdwl = 775.7157
	+E_coul = 14713.3870 E_long = -19523.0705 Press = 342.7850
	+Volume = 10929.6561
	+SHAKE stats (type/ave/delta) on step 285000
	+ 2 1.09001 3.75429e-07
	+ 4 0.945011 0
	+ 5 1.00001 4.50484e-06
	+ 6 109.47 0.000396044
	+---------------- Step 285000 ----- CPU = 946.2771 (sec) ----------------
	+TotEng = -3408.8098 KinEng = 661.1397 Temp = 305.2275
	+PotEng = -4069.9495 E_bond = 0.9963 E_angle = 4.2031
	+E_dihed = 0.2632 E_impro = 0.0000 E_vdwl = 799.4136
	+E_coul = 14649.1413 E_long = -19523.9671 Press = 655.1483
	+Volume = 10766.6125
	+SHAKE stats (type/ave/delta) on step 290000
	+ 2 1.08998 6.60152e-07
	+ 4 0.944986 0
	+ 5 0.999986 6.494e-06
	+ 6 109.47 0.000476754
	+---------------- Step 290000 ----- CPU = 963.6583 (sec) ----------------
	+TotEng = -3410.9642 KinEng = 651.2527 Temp = 300.6630
	+PotEng = -4062.2170 E_bond = 0.8963 E_angle = 2.8522
	+E_dihed = 0.1487 E_impro = 0.0000 E_vdwl = 854.7344
	+E_coul = 14604.3700 E_long = -19525.2185 Press = 1500.3793
	+Volume = 10844.0352
	+SHAKE stats (type/ave/delta) on step 295000
	+ 2 1.09012 1.54783e-06
	+ 4 0.945103 0
	+ 5 1.00011 7.97141e-06
	+ 6 109.47 0.000742281
	+---------------- Step 295000 ----- CPU = 980.5770 (sec) ----------------
	+TotEng = -3420.8532 KinEng = 628.5194 Temp = 290.1678
	+PotEng = -4049.3726 E_bond = 1.6446 E_angle = 6.2436
	+E_dihed = 1.1014 E_impro = 0.0000 E_vdwl = 750.8954
	+E_coul = 14715.8641 E_long = -19525.1217 Press = -715.5355
	+Volume = 10959.0091
	+SHAKE stats (type/ave/delta) on step 300000
	+ 2 1.09014 8.28925e-07
	+ 4 0.945117 0
	+ 5 1.00013 6.23536e-06
	+ 6 109.47 0.000594452
	+---------------- Step 300000 ----- CPU = 997.9290 (sec) ----------------
	+TotEng = -3458.5060 KinEng = 647.3965 Temp = 298.8827
	+PotEng = -4105.9025 E_bond = 0.1001 E_angle = 3.1087
	+E_dihed = 0.1089 E_impro = 0.0000 E_vdwl = 798.7935
	+E_coul = 14616.1185 E_long = -19524.1321 Press = 258.9949
	+Volume = 10681.2971
	+SHAKE stats (type/ave/delta) on step 305000
	+ 2 1.09002 1.4037e-06
	+ 4 0.945019 0
	+ 5 1.00002 9.31735e-06
	+ 6 109.47 0.000874676
	+---------------- Step 305000 ----- CPU = 1014.9763 (sec) ----------------
	+TotEng = -3315.8742 KinEng = 668.6112 Temp = 308.6769
	+PotEng = -3984.4854 E_bond = 1.0857 E_angle = 2.0002
	+E_dihed = 0.8378 E_impro = 0.0000 E_vdwl = 742.0435
	+E_coul = 14789.9785 E_long = -19520.4311 Press = 201.0702
	+Volume = 10840.8021
	+SHAKE stats (type/ave/delta) on step 310000
	+ 2 1.08989 1.97669e-06
	+ 4 0.944905 0
	+ 5 0.9999 8.37803e-06
	+ 6 109.47 0.000627545
	+---------------- Step 310000 ----- CPU = 1031.9256 (sec) ----------------
	+TotEng = -3372.3630 KinEng = 638.1082 Temp = 294.5946
	+PotEng = -4010.4712 E_bond = 0.0826 E_angle = 3.0292
	+E_dihed = 1.1963 E_impro = 0.0000 E_vdwl = 762.8949
	+E_coul = 14747.2604 E_long = -19524.9346 Press = 212.2050
	+Volume = 10853.4020
	+SHAKE stats (type/ave/delta) on step 315000
	+ 2 1.08996 7.65503e-07
	+ 4 0.944964 0
	+ 5 0.999963 3.64463e-06
	+ 6 109.47 0.000396119
	+---------------- Step 315000 ----- CPU = 1049.1560 (sec) ----------------
	+TotEng = -3385.7391 KinEng = 661.5980 Temp = 305.4391
	+PotEng = -4047.3371 E_bond = 0.2537 E_angle = 3.4515
	+E_dihed = 0.9821 E_impro = 0.0000 E_vdwl = 753.9224
	+E_coul = 14720.0717 E_long = -19526.0184 Press = -440.2506
	+Volume = 10895.6213
	+SHAKE stats (type/ave/delta) on step 320000
	+ 2 1.09008 7.50694e-07
	+ 4 0.94507 0
	+ 5 1.00008 6.73489e-06
	+ 6 109.47 0.000525186
	+---------------- Step 320000 ----- CPU = 1066.2678 (sec) ----------------
	+TotEng = -3401.0514 KinEng = 660.4270 Temp = 304.8985
	+PotEng = -4061.4784 E_bond = 0.8991 E_angle = 3.7158
	+E_dihed = 0.2499 E_impro = 0.0000 E_vdwl = 818.4545
	+E_coul = 14640.7445 E_long = -19525.5421 Press = 663.0706
	+Volume = 11007.5899
	+SHAKE stats (type/ave/delta) on step 325000
	+ 2 1.09008 5.53606e-07
	+ 4 0.945072 0
	+ 5 1.00008 5.40471e-06
	+ 6 109.47 0.000468089
	+---------------- Step 325000 ----- CPU = 1083.5127 (sec) ----------------
	+TotEng = -3374.9945 KinEng = 614.0168 Temp = 283.4723
	+PotEng = -3989.0112 E_bond = 0.0395 E_angle = 7.4693
	+E_dihed = 0.5965 E_impro = 0.0000 E_vdwl = 781.6853
	+E_coul = 14746.9011 E_long = -19525.7029 Press = 165.3373
	+Volume = 11108.8193
	+SHAKE stats (type/ave/delta) on step 330000
	+ 2 1.09003 1.91812e-07
	+ 4 0.945029 0
	+ 5 1.00003 4.84014e-06
	+ 6 109.47 0.000340902
	+---------------- Step 330000 ----- CPU = 1100.4132 (sec) ----------------
	+TotEng = -3394.2631 KinEng = 660.7362 Temp = 305.0412
	+PotEng = -4054.9992 E_bond = 0.1397 E_angle = 5.6122
	+E_dihed = 1.3431 E_impro = 0.0000 E_vdwl = 759.8662
	+E_coul = 14704.7107 E_long = -19526.6711 Press = 101.3962
	+Volume = 10695.6199
	+SHAKE stats (type/ave/delta) on step 335000
	+ 2 1.0899 1.52466e-06
	+ 4 0.944909 0
	+ 5 0.999905 4.3372e-06
	+ 6 109.47 0.000531076
	+---------------- Step 335000 ----- CPU = 1117.6929 (sec) ----------------
	+TotEng = -3350.3404 KinEng = 657.0600 Temp = 303.3440
	+PotEng = -4007.4004 E_bond = 0.2534 E_angle = 1.1779
	+E_dihed = 3.7944 E_impro = 0.0000 E_vdwl = 797.0058
	+E_coul = 14715.0371 E_long = -19524.6690 Press = 566.8058
	+Volume = 11139.1792
	+SHAKE stats (type/ave/delta) on step 340000
	+ 2 1.08998 2.3296e-06
	+ 4 0.944986 0
	+ 5 0.999986 6.5766e-06
	+ 6 109.47 0.000672176
	+---------------- Step 340000 ----- CPU = 1134.6456 (sec) ----------------
	+TotEng = -3396.1034 KinEng = 656.5946 Temp = 303.1292
	+PotEng = -4052.6980 E_bond = 2.2197 E_angle = 2.7377
	+E_dihed = 0.5413 E_impro = 0.0000 E_vdwl = 789.9139
	+E_coul = 14675.4450 E_long = -19523.5555 Press = 575.4243
	+Volume = 10905.0795
	+SHAKE stats (type/ave/delta) on step 345000
	+ 2 1.09001 3.91209e-07
	+ 4 0.945005 0
	+ 5 1.00001 5.23309e-06
	+ 6 109.47 0.000541478
	+---------------- Step 345000 ----- CPU = 1151.5297 (sec) ----------------
	+TotEng = -3389.2901 KinEng = 653.8130 Temp = 301.8450
	+PotEng = -4043.1032 E_bond = 1.3153 E_angle = 2.8867
	+E_dihed = 0.1857 E_impro = 0.0000 E_vdwl = 830.5153
	+E_coul = 14647.5254 E_long = -19525.5315 Press = 1340.6856
	+Volume = 10859.8099
	+SHAKE stats (type/ave/delta) on step 350000
	+ 2 1.08999 4.12366e-06
	+ 4 0.944987 0
	+ 5 0.999987 1.33567e-05
	+ 6 109.47 0.00180333
	+---------------- Step 350000 ----- CPU = 1168.7460 (sec) ----------------
	+TotEng = -3358.0203 KinEng = 638.0409 Temp = 294.5635
	+PotEng = -3996.0612 E_bond = 0.2005 E_angle = 3.7662
	+E_dihed = 1.6394 E_impro = 0.0000 E_vdwl = 794.1154
	+E_coul = 14728.4209 E_long = -19524.2035 Press = 862.3975
	+Volume = 10861.4145
	+SHAKE stats (type/ave/delta) on step 355000
	+ 2 1.08985 4.97865e-06
	+ 4 0.944873 0
	+ 5 0.999867 8.55247e-06
	+ 6 109.47 0.000812995
	+---------------- Step 355000 ----- CPU = 1186.1076 (sec) ----------------
	+TotEng = -3400.7895 KinEng = 645.2788 Temp = 297.9051
	+PotEng = -4046.0683 E_bond = 1.7732 E_angle = 2.8910
	+E_dihed = 0.3361 E_impro = 0.0000 E_vdwl = 815.8316
	+E_coul = 14655.4790 E_long = -19522.3793 Press = 508.0470
	+Volume = 11002.0132
	+SHAKE stats (type/ave/delta) on step 360000
	+ 2 1.09003 1.2677e-06
	+ 4 0.945027 0
	+ 5 1.00003 3.54576e-06
	+ 6 109.47 0.000381191
	+---------------- Step 360000 ----- CPU = 1203.1141 (sec) ----------------
	+TotEng = -3364.7046 KinEng = 644.4080 Temp = 297.5030
	+PotEng = -4009.1126 E_bond = 0.1562 E_angle = 5.6545
	+E_dihed = 0.3922 E_impro = 0.0000 E_vdwl = 751.0579
	+E_coul = 14758.1044 E_long = -19524.4777 Press = -66.1039
	+Volume = 10890.6232
	+SHAKE stats (type/ave/delta) on step 365000
	+ 2 1.09011 1.53932e-06
	+ 4 0.945093 0
	+ 5 1.0001 6.53976e-06
	+ 6 109.47 0.000620583
	+---------------- Step 365000 ----- CPU = 1220.0385 (sec) ----------------
	+TotEng = -3374.1005 KinEng = 665.6413 Temp = 307.3058
	+PotEng = -4039.7418 E_bond = 2.4683 E_angle = 5.9103
	+E_dihed = 0.2360 E_impro = 0.0000 E_vdwl = 840.2634
	+E_coul = 14633.9733 E_long = -19522.5930 Press = 1058.5462
	+Volume = 11054.9992
	+SHAKE stats (type/ave/delta) on step 370000
	+ 2 1.09001 7.85954e-07
	+ 4 0.945007 0
	+ 5 1.00001 5.65626e-06
	+ 6 109.47 0.000720764
	+---------------- Step 370000 ----- CPU = 1237.2228 (sec) ----------------
	+TotEng = -3457.9433 KinEng = 614.3117 Temp = 283.6085
	+PotEng = -4072.2550 E_bond = 0.6714 E_angle = 3.7390
	+E_dihed = 0.7909 E_impro = 0.0000 E_vdwl = 776.7063
	+E_coul = 14664.8205 E_long = -19518.9831 Press = -569.0736
	+Volume = 10973.8529
	+SHAKE stats (type/ave/delta) on step 375000
	+ 2 1.08995 6.35202e-07
	+ 4 0.944956 0
	+ 5 0.999955 4.83314e-06
	+ 6 109.47 0.000489793
	+---------------- Step 375000 ----- CPU = 1254.3207 (sec) ----------------
	+TotEng = -3400.9387 KinEng = 666.8594 Temp = 307.8681
	+PotEng = -4067.7981 E_bond = 0.4734 E_angle = 3.8153
	+E_dihed = 3.1182 E_impro = 0.0000 E_vdwl = 847.7864
	+E_coul = 14603.8701 E_long = -19526.8614 Press = 1021.3188
	+Volume = 11120.4803
	+SHAKE stats (type/ave/delta) on step 380000
	+ 2 1.08992 1.19737e-06
	+ 4 0.944931 0
	+ 5 0.999928 4.35719e-06
	+ 6 109.47 0.000543346
	+---------------- Step 380000 ----- CPU = 1270.2068 (sec) ----------------
	+TotEng = -3396.1025 KinEng = 654.0505 Temp = 301.9547
	+PotEng = -4050.1530 E_bond = 0.4436 E_angle = 4.1508
	+E_dihed = 0.9697 E_impro = 0.0000 E_vdwl = 813.5728
	+E_coul = 14653.3188 E_long = -19522.6087 Press = 782.4612
	+Volume = 10867.8760
	+SHAKE stats (type/ave/delta) on step 385000
	+ 2 1.08998 3.76999e-07
	+ 4 0.944982 0
	+ 5 0.999981 4.78201e-06
	+ 6 109.47 0.00042623
	+---------------- Step 385000 ----- CPU = 1286.2846 (sec) ----------------
	+TotEng = -3385.3844 KinEng = 658.0257 Temp = 303.7899
	+PotEng = -4043.4101 E_bond = 0.4190 E_angle = 3.2068
	+E_dihed = 0.6781 E_impro = 0.0000 E_vdwl = 741.1491
	+E_coul = 14735.7197 E_long = -19524.5827 Press = -674.6062
	+Volume = 11007.1962
	+SHAKE stats (type/ave/delta) on step 390000
	+ 2 1.08997 3.1716e-07
	+ 4 0.944972 0
	+ 5 0.999971 3.89273e-06
	+ 6 109.47 0.000455018
	+---------------- Step 390000 ----- CPU = 1301.6383 (sec) ----------------
	+TotEng = -3337.9827 KinEng = 669.7354 Temp = 309.1959
	+PotEng = -4007.7181 E_bond = 4.5357 E_angle = 2.5775
	+E_dihed = 0.2029 E_impro = 0.0000 E_vdwl = 707.8490
	+E_coul = 14799.8807 E_long = -19522.7640 Press = -1691.5155
	+Volume = 11368.8605
	+SHAKE stats (type/ave/delta) on step 395000
	+ 2 1.08989 5.77479e-07
	+ 4 0.944907 0
	+ 5 0.9999 5.45326e-06
	+ 6 109.47 0.000480698
	+---------------- Step 395000 ----- CPU = 1316.8964 (sec) ----------------
	+TotEng = -3381.0268 KinEng = 644.5147 Temp = 297.5523
	+PotEng = -4025.5415 E_bond = 1.0958 E_angle = 2.1326
	+E_dihed = 1.2384 E_impro = 0.0000 E_vdwl = 753.4816
	+E_coul = 14740.7629 E_long = -19524.2528 Press = 170.9164
	+Volume = 10751.2667
	+SHAKE stats (type/ave/delta) on step 400000
	+ 2 1.08991 1.80739e-06
	+ 4 0.944919 0
	+ 5 0.999915 7.62658e-06
	+ 6 109.47 0.0006159
	+---------------- Step 400000 ----- CPU = 1332.3294 (sec) ----------------
	+TotEng = -3341.4244 KinEng = 659.8895 Temp = 304.6503
	+PotEng = -4001.3139 E_bond = 0.6876 E_angle = 5.2884
	+E_dihed = 0.0939 E_impro = 0.0000 E_vdwl = 714.5154
	+E_coul = 14799.4326 E_long = -19521.3318 Press = -1046.0972
	+Volume = 11015.2172
	+SHAKE stats (type/ave/delta) on step 405000
	+ 2 1.09006 1.60026e-06
	+ 4 0.945052 0
	+ 5 1.00006 4.76107e-06
	+ 6 109.47 0.000425771
	+---------------- Step 405000 ----- CPU = 1349.4700 (sec) ----------------
	+TotEng = -3287.0280 KinEng = 653.4161 Temp = 301.6618
	+PotEng = -3940.4442 E_bond = 0.5876 E_angle = 3.7802
	+E_dihed = 0.0252 E_impro = 0.0000 E_vdwl = 730.2816
	+E_coul = 14845.9596 E_long = -19521.0785 Press = -233.2719
	+Volume = 11041.7228
	+SHAKE stats (type/ave/delta) on step 410000
	+ 2 1.08992 2.24393e-06
	+ 4 0.944929 0
	+ 5 0.999925 7.79285e-06
	+ 6 109.47 0.000542957
	+---------------- Step 410000 ----- CPU = 1366.2587 (sec) ----------------
	+TotEng = -3343.8564 KinEng = 680.5934 Temp = 314.2087
	+PotEng = -4024.4497 E_bond = 0.1067 E_angle = 2.0996
	+E_dihed = 0.1673 E_impro = 0.0000 E_vdwl = 826.7883
	+E_coul = 14667.2260 E_long = -19520.8377 Press = 1385.0894
	+Volume = 10817.6505
	+SHAKE stats (type/ave/delta) on step 415000
	+ 2 1.08999 5.23042e-07
	+ 4 0.94499 0
	+ 5 0.99999 5.34202e-06
	+ 6 109.47 0.00042026
	+---------------- Step 415000 ----- CPU = 1383.6048 (sec) ----------------
	+TotEng = -3371.1595 KinEng = 666.0480 Temp = 307.4935
	+PotEng = -4037.2075 E_bond = 1.0189 E_angle = 2.9733
	+E_dihed = 0.3542 E_impro = 0.0000 E_vdwl = 803.3436
	+E_coul = 14680.6231 E_long = -19525.5207 Press = 609.0351
	+Volume = 10964.4967
	+SHAKE stats (type/ave/delta) on step 420000
	+ 2 1.08995 6.06822e-07
	+ 4 0.944957 0
	+ 5 0.999956 5.60492e-06
	+ 6 109.47 0.000499585
	+---------------- Step 420000 ----- CPU = 1400.8997 (sec) ----------------
	+TotEng = -3342.6701 KinEng = 662.1957 Temp = 305.7150
	+PotEng = -4004.8657 E_bond = 1.6467 E_angle = 2.5987
	+E_dihed = 1.1463 E_impro = 0.0000 E_vdwl = 770.1435
	+E_coul = 14743.0877 E_long = -19523.4886 Press = 662.7588
	+Volume = 10813.6058
	+SHAKE stats (type/ave/delta) on step 425000
	+ 2 1.09001 1.06731e-06
	+ 4 0.945006 6.66134e-16
	+ 5 1.00001 5.73519e-06
	+ 6 109.47 0.000436467
	+---------------- Step 425000 ----- CPU = 1418.1609 (sec) ----------------
	+TotEng = -3390.2382 KinEng = 622.1198 Temp = 287.2133
	+PotEng = -4012.3580 E_bond = 0.2718 E_angle = 3.5510
	+E_dihed = 0.1512 E_impro = 0.0000 E_vdwl = 741.6027
	+E_coul = 14765.9406 E_long = -19523.8753 Press = -397.8047
	+Volume = 10895.9889
	+SHAKE stats (type/ave/delta) on step 430000
	+ 2 1.08991 5.78176e-07
	+ 4 0.944923 0
	+ 5 0.999919 4.33668e-06
	+ 6 109.47 0.000456808
	+---------------- Step 430000 ----- CPU = 1435.2264 (sec) ----------------
	+TotEng = -3393.3257 KinEng = 623.1686 Temp = 287.6974
	+PotEng = -4016.4943 E_bond = 0.0060 E_angle = 4.2521
	+E_dihed = 1.0972 E_impro = 0.0000 E_vdwl = 754.9174
	+E_coul = 14746.1825 E_long = -19522.9496 Press = -51.1085
	+Volume = 10880.4527
	+SHAKE stats (type/ave/delta) on step 435000
	+ 2 1.08999 9.29352e-07
	+ 4 0.944989 0
	+ 5 0.99999 4.32397e-06
	+ 6 109.47 0.000454042
	+---------------- Step 435000 ----- CPU = 1452.2772 (sec) ----------------
	+TotEng = -3347.3481 KinEng = 652.1489 Temp = 301.0767
	+PotEng = -3999.4969 E_bond = 1.0698 E_angle = 3.3082
	+E_dihed = 1.1117 E_impro = 0.0000 E_vdwl = 781.8085
	+E_coul = 14737.4645 E_long = -19524.2597 Press = 545.6903
	+Volume = 10808.3791
	+SHAKE stats (type/ave/delta) on step 440000
	+ 2 1.08999 9.15212e-07
	+ 4 0.944993 0
	+ 5 0.999994 8.61666e-06
	+ 6 109.47 0.000549382
	+---------------- Step 440000 ----- CPU = 1469.0591 (sec) ----------------
	+TotEng = -3370.0299 KinEng = 650.4285 Temp = 300.2825
	+PotEng = -4020.4584 E_bond = 1.1808 E_angle = 3.9673
	+E_dihed = 2.7690 E_impro = 0.0000 E_vdwl = 753.1585
	+E_coul = 14740.6407 E_long = -19522.1747 Press = -175.5310
	+Volume = 10997.6450
	+SHAKE stats (type/ave/delta) on step 445000
	+ 2 1.0899 4.92689e-08
	+ 4 0.944912 0
	+ 5 0.999907 4.42843e-06
	+ 6 109.47 0.000350105
	+---------------- Step 445000 ----- CPU = 1486.3177 (sec) ----------------
	+TotEng = -3431.4568 KinEng = 637.3101 Temp = 294.2262
	+PotEng = -4068.7670 E_bond = 0.5773 E_angle = 4.6647
	+E_dihed = 0.5318 E_impro = 0.0000 E_vdwl = 842.7847
	+E_coul = 14609.6143 E_long = -19526.9397 Press = 896.6420
	+Volume = 10913.2081
	+SHAKE stats (type/ave/delta) on step 450000
	+ 2 1.09001 2.71028e-06
	+ 4 0.945004 0
	+ 5 1.00001 7.33031e-06
	+ 6 109.47 0.000592013
	+---------------- Step 450000 ----- CPU = 1503.3936 (sec) ----------------
	+TotEng = -3357.8457 KinEng = 672.7443 Temp = 310.5850
	+PotEng = -4030.5900 E_bond = 0.5015 E_angle = 5.6604
	+E_dihed = 0.8723 E_impro = 0.0000 E_vdwl = 724.2378
	+E_coul = 14762.9363 E_long = -19524.7983 Press = -438.5461
	+Volume = 10701.3685
	+SHAKE stats (type/ave/delta) on step 455000
	+ 2 1.09009 8.88855e-07
	+ 4 0.945074 0
	+ 5 1.00008 5.59272e-06
	+ 6 109.47 0.000482408
	+---------------- Step 455000 ----- CPU = 1520.1883 (sec) ----------------
	+TotEng = -3417.0352 KinEng = 618.1849 Temp = 285.3966
	+PotEng = -4035.2201 E_bond = 0.2009 E_angle = 4.2584
	+E_dihed = 0.2602 E_impro = 0.0000 E_vdwl = 740.6779
	+E_coul = 14743.4611 E_long = -19524.0786 Press = -404.5270
	+Volume = 10896.3826
	+SHAKE stats (type/ave/delta) on step 460000
	+ 2 1.08995 3.23681e-06
	+ 4 0.944956 0
	+ 5 0.999954 6.5967e-06
	+ 6 109.47 0.000550404
	+---------------- Step 460000 ----- CPU = 1536.8529 (sec) ----------------
	+TotEng = -3429.9728 KinEng = 639.4982 Temp = 295.2363
	+PotEng = -4069.4711 E_bond = 0.2252 E_angle = 8.7515
	+E_dihed = 1.0502 E_impro = 0.0000 E_vdwl = 741.2107
	+E_coul = 14703.3123 E_long = -19524.0210 Press = -599.8092
	+Volume = 10852.9270
	+SHAKE stats (type/ave/delta) on step 465000
	+ 2 1.09001 3.26702e-07
	+ 4 0.945009 0
	+ 5 1.00001 3.98256e-06
	+ 6 109.47 0.000347361
	+---------------- Step 465000 ----- CPU = 1553.6261 (sec) ----------------
	+TotEng = -3396.1531 KinEng = 638.3398 Temp = 294.7015
	+PotEng = -4034.4929 E_bond = 0.4798 E_angle = 6.5089
	+E_dihed = 0.1084 E_impro = 0.0000 E_vdwl = 811.2719
	+E_coul = 14672.3552 E_long = -19525.2170 Press = 965.9626
	+Volume = 10801.5903
	+SHAKE stats (type/ave/delta) on step 470000
	+ 2 1.09001 1.02709e-06
	+ 4 0.94501 0
	+ 5 1.00001 6.23374e-06
	+ 6 109.47 0.000556454
	+---------------- Step 470000 ----- CPU = 1570.2776 (sec) ----------------
	+TotEng = -3439.0759 KinEng = 631.4943 Temp = 291.5412
	+PotEng = -4070.5702 E_bond = 0.1215 E_angle = 4.7027
	+E_dihed = 0.3742 E_impro = 0.0000 E_vdwl = 792.3427
	+E_coul = 14658.2959 E_long = -19526.4072 Press = 370.3188
	+Volume = 10786.9617
	+SHAKE stats (type/ave/delta) on step 475000
	+ 2 1.08993 1.64749e-06
	+ 4 0.94494 0
	+ 5 0.999937 6.95141e-06
	+ 6 109.47 0.000777176
	+---------------- Step 475000 ----- CPU = 1586.9323 (sec) ----------------
	+TotEng = -3370.0810 KinEng = 641.5207 Temp = 296.1700
	+PotEng = -4011.6017 E_bond = 0.1605 E_angle = 4.3252
	+E_dihed = 2.8585 E_impro = 0.0000 E_vdwl = 803.8742
	+E_coul = 14698.9386 E_long = -19521.7586 Press = 711.0633
	+Volume = 11020.9659
	+SHAKE stats (type/ave/delta) on step 480000
	+ 2 1.09001 2.96347e-07
	+ 4 0.945012 0
	+ 5 1.00001 3.68444e-06
	+ 6 109.47 0.000387062
	+---------------- Step 480000 ----- CPU = 1603.6475 (sec) ----------------
	+TotEng = -3326.0508 KinEng = 657.2689 Temp = 303.4405
	+PotEng = -3983.3197 E_bond = 0.3373 E_angle = 5.2392
	+E_dihed = 0.4116 E_impro = 0.0000 E_vdwl = 741.6009
	+E_coul = 14792.6470 E_long = -19523.5559 Press = -174.9075
	+Volume = 10971.8890
	+SHAKE stats (type/ave/delta) on step 485000
	+ 2 1.09003 1.52518e-06
	+ 4 0.945022 0
	+ 5 1.00002 4.95675e-06
	+ 6 109.47 0.000458824
	+---------------- Step 485000 ----- CPU = 1620.4555 (sec) ----------------
	+TotEng = -3370.9165 KinEng = 644.8641 Temp = 297.7136
	+PotEng = -4015.7806 E_bond = 0.8026 E_angle = 5.3537
	+E_dihed = 3.0510 E_impro = 0.0000 E_vdwl = 778.5588
	+E_coul = 14719.5251 E_long = -19523.0718 Press = 417.6082
	+Volume = 10877.4888
	+SHAKE stats (type/ave/delta) on step 490000
	+ 2 1.08989 1.51165e-06
	+ 4 0.944906 0
	+ 5 0.999901 4.55963e-06
	+ 6 109.47 0.000464789
	+---------------- Step 490000 ----- CPU = 1637.4896 (sec) ----------------
	+TotEng = -3377.0790 KinEng = 644.1970 Temp = 297.4056
	+PotEng = -4021.2760 E_bond = 0.0464 E_angle = 6.1495
	+E_dihed = 1.1580 E_impro = 0.0000 E_vdwl = 801.7749
	+E_coul = 14694.2582 E_long = -19524.6630 Press = 749.2262
	+Volume = 10936.5783
	+SHAKE stats (type/ave/delta) on step 495000
	+ 2 1.08997 6.66632e-07
	+ 4 0.944971 0
	+ 5 0.999971 4.26714e-06
	+ 6 109.47 0.000359576
	+---------------- Step 495000 ----- CPU = 1654.8603 (sec) ----------------
	+TotEng = -3330.0378 KinEng = 648.1560 Temp = 299.2334
	+PotEng = -3978.1939 E_bond = 0.3641 E_angle = 4.4694
	+E_dihed = 0.2110 E_impro = 0.0000 E_vdwl = 740.7256
	+E_coul = 14797.6664 E_long = -19521.6304 Press = -122.9939
	+Volume = 11068.0287
	+SHAKE stats (type/ave/delta) on step 500000
	+ 2 1.09002 3.6892e-06
	+ 4 0.945011 0
	+ 5 1.00002 1.68297e-05
	+ 6 109.47 0.000959669
	+---------------- Step 500000 ----- CPU = 1672.0135 (sec) ----------------
	+TotEng = -3393.0723 KinEng = 648.4887 Temp = 299.3870
	+PotEng = -4041.5610 E_bond = 0.4871 E_angle = 3.9903
	+E_dihed = 0.0887 E_impro = 0.0000 E_vdwl = 759.9683
	+E_coul = 14717.4403 E_long = -19523.5357 Press = -869.1048
	+Volume = 11214.0144
	+SHAKE stats (type/ave/delta) on step 505000
	+ 2 1.08998 1.27946e-06
	+ 4 0.944983 0
	+ 5 0.999983 7.92992e-06
	+ 6 109.47 0.000868958
	+---------------- Step 505000 ----- CPU = 1688.1110 (sec) ----------------
	+TotEng = -3382.3634 KinEng = 680.5425 Temp = 314.1852
	+PotEng = -4062.9059 E_bond = 1.0808 E_angle = 4.2784
	+E_dihed = 0.4004 E_impro = 0.0000 E_vdwl = 724.0884
	+E_coul = 14735.1967 E_long = -19527.9505 Press = -871.1084
	+Volume = 10886.5091
	+SHAKE stats (type/ave/delta) on step 510000
	+ 2 1.09006 7.81721e-07
	+ 4 0.945051 0
	+ 5 1.00005 6.37118e-06
	+ 6 109.47 0.000622826
	+---------------- Step 510000 ----- CPU = 1703.9081 (sec) ----------------
	+TotEng = -3393.8284 KinEng = 632.9900 Temp = 292.2317
	+PotEng = -4026.8184 E_bond = 0.7866 E_angle = 3.5353
	+E_dihed = 0.3177 E_impro = 0.0000 E_vdwl = 797.6889
	+E_coul = 14691.9942 E_long = -19521.1411 Press = 406.8740
	+Volume = 11070.4658
	+SHAKE stats (type/ave/delta) on step 515000
	+ 2 1.08992 1.14244e-06
	+ 4 0.944931 0
	+ 5 0.999927 5.20337e-06
	+ 6 109.47 0.000535923
	+---------------- Step 515000 ----- CPU = 1719.5190 (sec) ----------------
	+TotEng = -3407.7412 KinEng = 662.6632 Temp = 305.9309
	+PotEng = -4070.4044 E_bond = 0.2972 E_angle = 5.1339
	+E_dihed = 1.2970 E_impro = 0.0000 E_vdwl = 784.7618
	+E_coul = 14663.5895 E_long = -19525.4838 Press = -16.6519
	+Volume = 10875.8599
	+SHAKE stats (type/ave/delta) on step 520000
	+ 2 1.0899 2.20884e-06
	+ 4 0.944913 0
	+ 5 0.999909 6.78812e-06
	+ 6 109.47 0.000683026
	+---------------- Step 520000 ----- CPU = 1735.3256 (sec) ----------------
	+TotEng = -3455.8176 KinEng = 624.6776 Temp = 288.3941
	+PotEng = -4080.4953 E_bond = 0.5049 E_angle = 3.1651
	+E_dihed = 0.4036 E_impro = 0.0000 E_vdwl = 784.8227
	+E_coul = 14654.2418 E_long = -19523.6334 Press = -350.5367
	+Volume = 10947.0154
	+SHAKE stats (type/ave/delta) on step 525000
	+ 2 1.08995 1.47469e-06
	+ 4 0.944959 0
	+ 5 0.999957 7.67192e-06
	+ 6 109.47 0.000662299
	+---------------- Step 525000 ----- CPU = 1751.1576 (sec) ----------------
	+TotEng = -3443.7886 KinEng = 624.5098 Temp = 288.3167
	+PotEng = -4068.2984 E_bond = 0.0455 E_angle = 4.5661
	+E_dihed = 0.3720 E_impro = 0.0000 E_vdwl = 794.2425
	+E_coul = 14658.4947 E_long = -19526.0193 Press = -192.0671
	+Volume = 11074.0206
	+SHAKE stats (type/ave/delta) on step 530000
	+ 2 1.08999 7.32769e-07
	+ 4 0.944988 0
	+ 5 0.999989 5.54523e-06
	+ 6 109.47 0.000441393
	+---------------- Step 530000 ----- CPU = 1768.1368 (sec) ----------------
	+TotEng = -3419.8957 KinEng = 620.0495 Temp = 286.2575
	+PotEng = -4039.9451 E_bond = 2.3578 E_angle = 3.0514
	+E_dihed = 0.8041 E_impro = 0.0000 E_vdwl = 874.6601
	+E_coul = 14604.2936 E_long = -19525.1122 Press = 2316.7030
	+Volume = 10809.7855
	+SHAKE stats (type/ave/delta) on step 535000
	+ 2 1.08987 2.79455e-06
	+ 4 0.944888 0
	+ 5 0.999881 8.60595e-06
	+ 6 109.47 0.000728732
	+---------------- Step 535000 ----- CPU = 1785.1528 (sec) ----------------
	+TotEng = -3306.7571 KinEng = 677.8057 Temp = 312.9217
	+PotEng = -3984.5628 E_bond = 0.0183 E_angle = 3.3556
	+E_dihed = 1.3503 E_impro = 0.0000 E_vdwl = 781.2852
	+E_coul = 14755.4618 E_long = -19526.0340 Press = 924.5610
	+Volume = 10864.5960
	+SHAKE stats (type/ave/delta) on step 540000
	+ 2 1.08997 4.26147e-07
	+ 4 0.944976 0
	+ 5 0.999975 6.15011e-06
	+ 6 109.47 0.000487554
	+---------------- Step 540000 ----- CPU = 1802.1999 (sec) ----------------
	+TotEng = -3374.9598 KinEng = 649.0543 Temp = 299.6481
	+PotEng = -4024.0141 E_bond = 0.6901 E_angle = 3.1557
	+E_dihed = 0.3464 E_impro = 0.0000 E_vdwl = 782.0326
	+E_coul = 14713.7595 E_long = -19523.9984 Press = 311.4259
	+Volume = 10873.6537
	+SHAKE stats (type/ave/delta) on step 545000
	+ 2 1.09008 2.7972e-06
	+ 4 0.945069 0
	+ 5 1.00007 8.42275e-06
	+ 6 109.47 0.000729401
	+---------------- Step 545000 ----- CPU = 1819.2000 (sec) ----------------
	+TotEng = -3363.2827 KinEng = 643.8556 Temp = 297.2480
	+PotEng = -4007.1383 E_bond = 0.6162 E_angle = 4.1576
	+E_dihed = 1.9247 E_impro = 0.0000 E_vdwl = 777.0079
	+E_coul = 14733.6089 E_long = -19524.4534 Press = 137.1874
	+Volume = 11001.8032
	+SHAKE stats (type/ave/delta) on step 550000
	+ 2 1.08981 5.80618e-07
	+ 4 0.944839 0
	+ 5 0.99983 3.9528e-06
	+ 6 109.47 0.000373209
	+---------------- Step 550000 ----- CPU = 1836.4762 (sec) ----------------
	+TotEng = -3457.9358 KinEng = 634.4982 Temp = 292.9280
	+PotEng = -4092.4340 E_bond = 0.2718 E_angle = 5.1544
	+E_dihed = 0.8334 E_impro = 0.0000 E_vdwl = 733.0731
	+E_coul = 14693.5660 E_long = -19525.3326 Press = -1356.9833
	+Volume = 11036.1128
	+SHAKE stats (type/ave/delta) on step 555000
	+ 2 1.08993 1.83051e-06
	+ 4 0.944942 0
	+ 5 0.999939 4.04421e-06
	+ 6 109.47 0.000404012
	+---------------- Step 555000 ----- CPU = 1853.8428 (sec) ----------------
	+TotEng = -3419.3223 KinEng = 638.6669 Temp = 294.8525
	+PotEng = -4057.9892 E_bond = 0.3750 E_angle = 2.8854
	+E_dihed = 0.7681 E_impro = 0.0000 E_vdwl = 826.5958
	+E_coul = 14636.9528 E_long = -19525.5664 Press = 1086.7927
	+Volume = 10871.5024
	+SHAKE stats (type/ave/delta) on step 560000
	+ 2 1.08998 9.19455e-07
	+ 4 0.944979 0
	+ 5 0.999979 4.12021e-06
	+ 6 109.47 0.000432057
	+---------------- Step 560000 ----- CPU = 1871.1901 (sec) ----------------
	+TotEng = -3412.1027 KinEng = 642.1783 Temp = 296.4737
	+PotEng = -4054.2810 E_bond = 0.4458 E_angle = 2.0328
	+E_dihed = 1.5502 E_impro = 0.0000 E_vdwl = 756.7921
	+E_coul = 14710.0991 E_long = -19525.2009 Press = -25.7503
	+Volume = 10669.8619
	+SHAKE stats (type/ave/delta) on step 565000
	+ 2 1.09007 1.28648e-06
	+ 4 0.945058 0
	+ 5 1.00006 1.0484e-05
	+ 6 109.47 0.000888594
	+---------------- Step 565000 ----- CPU = 1888.3530 (sec) ----------------
	+TotEng = -3385.3111 KinEng = 636.3873 Temp = 293.8001
	+PotEng = -4021.6984 E_bond = 0.6260 E_angle = 3.5896
	+E_dihed = 0.5828 E_impro = 0.0000 E_vdwl = 748.9134
	+E_coul = 14746.6855 E_long = -19522.0957 Press = -47.0357
	+Volume = 10785.4215
	+SHAKE stats (type/ave/delta) on step 570000
	+ 2 1.08995 8.03426e-07
	+ 4 0.944958 1.44329e-15
	+ 5 0.999956 8.12303e-06
	+ 6 109.47 0.000612885
	+---------------- Step 570000 ----- CPU = 1905.5694 (sec) ----------------
	+TotEng = -3373.4685 KinEng = 651.4872 Temp = 300.7713
	+PotEng = -4024.9557 E_bond = 0.1310 E_angle = 2.3577
	+E_dihed = 0.5990 E_impro = 0.0000 E_vdwl = 762.4715
	+E_coul = 14735.2187 E_long = -19525.7336 Press = -428.7381
	+Volume = 11129.0028
	+SHAKE stats (type/ave/delta) on step 575000
	+ 2 1.09004 6.0499e-07
	+ 4 0.945037 0
	+ 5 1.00004 3.81811e-06
	+ 6 109.47 0.000461844
	+---------------- Step 575000 ----- CPU = 1922.8349 (sec) ----------------
	+TotEng = -3385.8465 KinEng = 656.0085 Temp = 302.8586
	+PotEng = -4041.8550 E_bond = 0.1710 E_angle = 7.1030
	+E_dihed = 0.4709 E_impro = 0.0000 E_vdwl = 773.4015
	+E_coul = 14704.3124 E_long = -19527.3138 Press = -141.5534
	+Volume = 11005.0281
	+SHAKE stats (type/ave/delta) on step 580000
	+ 2 1.09015 1.80916e-06
	+ 4 0.945128 0
	+ 5 1.00014 6.76263e-06
	+ 6 109.47 0.000668751
	+---------------- Step 580000 ----- CPU = 1939.3978 (sec) ----------------
	+TotEng = -3406.0555 KinEng = 636.5984 Temp = 293.8976
	+PotEng = -4042.6540 E_bond = 0.5673 E_angle = 5.7173
	+E_dihed = 1.4719 E_impro = 0.0000 E_vdwl = 798.5427
	+E_coul = 14673.3396 E_long = -19522.2928 Press = 517.7641
	+Volume = 10893.5510
	+SHAKE stats (type/ave/delta) on step 585000
	+ 2 1.08999 1.43827e-06
	+ 4 0.944995 0
	+ 5 0.999994 6.87023e-06
	+ 6 109.47 0.000455201
	+---------------- Step 585000 ----- CPU = 1956.5357 (sec) ----------------
	+TotEng = -3359.6348 KinEng = 638.8281 Temp = 294.9269
	+PotEng = -3998.4628 E_bond = 0.2231 E_angle = 3.0225
	+E_dihed = 0.9528 E_impro = 0.0000 E_vdwl = 727.3115
	+E_coul = 14793.4471 E_long = -19523.4199 Press = -726.9474
	+Volume = 11112.4710
	+SHAKE stats (type/ave/delta) on step 590000
	+ 2 1.08995 4.45304e-06
	+ 4 0.94496 0
	+ 5 0.999959 8.51957e-06
	+ 6 109.47 0.000744028
	+---------------- Step 590000 ----- CPU = 1973.4890 (sec) ----------------
	+TotEng = -3353.6447 KinEng = 654.1609 Temp = 302.0056
	+PotEng = -4007.8056 E_bond = 0.4431 E_angle = 5.2678
	+E_dihed = 2.6987 E_impro = 0.0000 E_vdwl = 774.9805
	+E_coul = 14733.0767 E_long = -19524.2723 Press = -187.5332
	+Volume = 11232.5645
	+SHAKE stats (type/ave/delta) on step 595000
	+ 2 1.09003 3.59692e-06
	+ 4 0.945029 0
	+ 5 1.00003 9.62297e-06
	+ 6 109.47 0.00101026
	+---------------- Step 595000 ----- CPU = 1990.4544 (sec) ----------------
	+TotEng = -3427.0144 KinEng = 644.9055 Temp = 297.7327
	+PotEng = -4071.9199 E_bond = 0.3055 E_angle = 3.2346
	+E_dihed = 0.1120 E_impro = 0.0000 E_vdwl = 790.5445
	+E_coul = 14659.7794 E_long = -19525.8958 Press = -21.9216
	+Volume = 10885.9795
	+SHAKE stats (type/ave/delta) on step 600000
	+ 2 1.09002 3.63464e-07
	+ 4 0.945017 0
	+ 5 1.00002 3.89083e-06
	+ 6 109.47 0.000378641
	+---------------- Step 600000 ----- CPU = 2007.4001 (sec) ----------------
	+TotEng = -3391.8244 KinEng = 641.2314 Temp = 296.0365
	+PotEng = -4033.0558 E_bond = 0.1273 E_angle = 5.1785
	+E_dihed = 0.4577 E_impro = 0.0000 E_vdwl = 780.4353
	+E_coul = 14706.0186 E_long = -19525.2731 Press = 53.8015
	+Volume = 11026.1352
	+SHAKE stats (type/ave/delta) on step 605000
	+ 2 1.08997 3.89215e-06
	+ 4 0.944979 0
	+ 5 0.999977 1.04308e-05
	+ 6 109.47 0.000948888
	+---------------- Step 605000 ----- CPU = 2024.2041 (sec) ----------------
	+TotEng = -3332.6348 KinEng = 658.7212 Temp = 304.1110
	+PotEng = -3991.3559 E_bond = 0.7185 E_angle = 4.9603
	+E_dihed = 0.6309 E_impro = 0.0000 E_vdwl = 799.9139
	+E_coul = 14726.6715 E_long = -19524.2511 Press = 1421.2980
	+Volume = 10765.9404
	+SHAKE stats (type/ave/delta) on step 610000
	+ 2 1.09007 1.00772e-06
	+ 4 0.945059 0
	+ 5 1.00006 6.84919e-06
	+ 6 109.47 0.000609613
	+---------------- Step 610000 ----- CPU = 2040.6367 (sec) ----------------
	+TotEng = -3382.2400 KinEng = 632.9158 Temp = 292.1974
	+PotEng = -4015.1558 E_bond = 1.1332 E_angle = 4.3723
	+E_dihed = 0.8049 E_impro = 0.0000 E_vdwl = 758.1861
	+E_coul = 14743.1371 E_long = -19522.7894 Press = -295.5942
	+Volume = 10964.7547
	+SHAKE stats (type/ave/delta) on step 615000
	+ 2 1.09016 9.04182e-08
	+ 4 0.945138 0
	+ 5 1.00015 3.61485e-06
	+ 6 109.47 0.000350307
	+---------------- Step 615000 ----- CPU = 2057.1857 (sec) ----------------
	+TotEng = -3361.7780 KinEng = 645.3683 Temp = 297.9464
	+PotEng = -4007.1463 E_bond = 0.1831 E_angle = 6.2125
	+E_dihed = 0.5802 E_impro = 0.0000 E_vdwl = 772.8743
	+E_coul = 14736.0904 E_long = -19523.0867 Press = 226.2977
	+Volume = 11037.1669
	+SHAKE stats (type/ave/delta) on step 620000
	+ 2 1.09005 4.00626e-06
	+ 4 0.945042 0
	+ 5 1.00004 1.11813e-05
	+ 6 109.47 0.000854289
	+---------------- Step 620000 ----- CPU = 2073.8164 (sec) ----------------
	+TotEng = -3390.9219 KinEng = 644.1474 Temp = 297.3827
	+PotEng = -4035.0693 E_bond = 2.4789 E_angle = 5.3080
	+E_dihed = 0.3232 E_impro = 0.0000 E_vdwl = 795.5821
	+E_coul = 14683.8181 E_long = -19522.5797 Press = 477.6736
	+Volume = 10758.6400
	+SHAKE stats (type/ave/delta) on step 625000
	+ 2 1.08993 9.01572e-07
	+ 4 0.944943 0
	+ 5 0.99994 5.88495e-06
	+ 6 109.47 0.000459987
	+---------------- Step 625000 ----- CPU = 2090.3563 (sec) ----------------
	+TotEng = -3341.4003 KinEng = 658.0705 Temp = 303.8106
	+PotEng = -3999.4707 E_bond = 0.0879 E_angle = 4.1536
	+E_dihed = 0.3626 E_impro = 0.0000 E_vdwl = 763.3885
	+E_coul = 14756.3052 E_long = -19523.7685 Press = 263.9200
	+Volume = 11048.0377
	+SHAKE stats (type/ave/delta) on step 630000
	+ 2 1.09008 4.0552e-07
	+ 4 0.945067 0
	+ 5 1.00007 3.80097e-06
	+ 6 109.47 0.000373687
	+---------------- Step 630000 ----- CPU = 2106.1499 (sec) ----------------
	+TotEng = -3383.3076 KinEng = 661.2133 Temp = 305.2615
	+PotEng = -4044.5209 E_bond = 0.7228 E_angle = 5.3979
	+E_dihed = 0.1487 E_impro = 0.0000 E_vdwl = 726.9963
	+E_coul = 14746.7355 E_long = -19524.5222 Press = -735.9769
	+Volume = 10971.2497
	+SHAKE stats (type/ave/delta) on step 635000
	+ 2 1.08995 4.83585e-07
	+ 4 0.944955 0
	+ 5 0.999953 5.20233e-06
	+ 6 109.47 0.000442198
	+---------------- Step 635000 ----- CPU = 2121.9950 (sec) ----------------
	+TotEng = -3381.1018 KinEng = 632.0386 Temp = 291.7924
	+PotEng = -4013.1404 E_bond = 0.4550 E_angle = 3.7050
	+E_dihed = 0.9980 E_impro = 0.0000 E_vdwl = 762.5608
	+E_coul = 14742.8332 E_long = -19523.6924 Press = 501.0542
	+Volume = 10581.4404
	+SHAKE stats (type/ave/delta) on step 640000
	+ 2 1.09004 1.10029e-06
	+ 4 0.945034 0
	+ 5 1.00004 4.68367e-06
	+ 6 109.47 0.000418042
	+---------------- Step 640000 ----- CPU = 2137.3850 (sec) ----------------
	+TotEng = -3433.7665 KinEng = 632.5628 Temp = 292.0344
	+PotEng = -4066.3293 E_bond = 1.1181 E_angle = 3.7478
	+E_dihed = 0.1054 E_impro = 0.0000 E_vdwl = 771.5090
	+E_coul = 14681.4695 E_long = -19524.2791 Press = -350.4283
	+Volume = 10977.4857
	+SHAKE stats (type/ave/delta) on step 645000
	+ 2 1.08999 1.14258e-06
	+ 4 0.94499 0
	+ 5 0.99999 4.84649e-06
	+ 6 109.47 0.000514074
	+---------------- Step 645000 ----- CPU = 2153.6321 (sec) ----------------
	+TotEng = -3392.8217 KinEng = 613.8882 Temp = 283.4130
	+PotEng = -4006.7098 E_bond = 0.5503 E_angle = 1.9460
	+E_dihed = 0.0171 E_impro = 0.0000 E_vdwl = 740.4303
	+E_coul = 14775.0338 E_long = -19524.6874 Press = -960.3374
	+Volume = 11162.0216
	+SHAKE stats (type/ave/delta) on step 650000
	+ 2 1.08999 1.18795e-06
	+ 4 0.944989 0
	+ 5 0.99999 8.62951e-06
	+ 6 109.47 0.000665256
	+---------------- Step 650000 ----- CPU = 2169.7838 (sec) ----------------
	+TotEng = -3379.8869 KinEng = 680.5795 Temp = 314.2023
	+PotEng = -4060.4664 E_bond = 0.3250 E_angle = 3.1568
	+E_dihed = 1.0308 E_impro = 0.0000 E_vdwl = 743.1038
	+E_coul = 14714.6850 E_long = -19522.7677 Press = -651.4285
	+Volume = 10871.1094
	+SHAKE stats (type/ave/delta) on step 655000
	+ 2 1.08993 1.16214e-06
	+ 4 0.944939 0
	+ 5 0.999936 3.75661e-06
	+ 6 109.47 0.000391245
	+---------------- Step 655000 ----- CPU = 2187.1735 (sec) ----------------
	+TotEng = -3338.2694 KinEng = 655.0226 Temp = 302.4035
	+PotEng = -3993.2920 E_bond = 1.0948 E_angle = 3.2623
	+E_dihed = 0.0786 E_impro = 0.0000 E_vdwl = 761.5168
	+E_coul = 14764.4705 E_long = -19523.7150 Press = -200.2034
	+Volume = 11230.5996
	+SHAKE stats (type/ave/delta) on step 660000
	+ 2 1.09006 9.54499e-07
	+ 4 0.945054 0
	+ 5 1.00006 3.83511e-06
	+ 6 109.47 0.0003994
	+---------------- Step 660000 ----- CPU = 2204.2673 (sec) ----------------
	+TotEng = -3299.2721 KinEng = 670.4007 Temp = 309.5030
	+PotEng = -3969.6728 E_bond = 0.4709 E_angle = 4.7160
	+E_dihed = 0.2331 E_impro = 0.0000 E_vdwl = 760.6538
	+E_coul = 14787.7774 E_long = -19523.5240 Press = 521.5078
	+Volume = 10878.0820
	+SHAKE stats (type/ave/delta) on step 665000
	+ 2 1.09001 3.96802e-06
	+ 4 0.945013 0
	+ 5 1.00001 1.1595e-05
	+ 6 109.47 0.000781327
	+---------------- Step 665000 ----- CPU = 2221.1573 (sec) ----------------
	+TotEng = -3373.2611 KinEng = 638.1207 Temp = 294.6004
	+PotEng = -4011.3819 E_bond = 0.3379 E_angle = 3.3448
	+E_dihed = 0.7986 E_impro = 0.0000 E_vdwl = 719.4718
	+E_coul = 14790.6900 E_long = -19526.0251 Press = -813.8978
	+Volume = 10903.4579
	+SHAKE stats (type/ave/delta) on step 670000
	+ 2 1.08997 1.27437e-06
	+ 4 0.94497 0
	+ 5 0.999969 5.07431e-06
	+ 6 109.47 0.000485576
	+---------------- Step 670000 ----- CPU = 2238.6731 (sec) ----------------
	+TotEng = -3394.9452 KinEng = 644.7915 Temp = 297.6801
	+PotEng = -4039.7367 E_bond = 0.1685 E_angle = 3.5506
	+E_dihed = 0.9383 E_impro = 0.0000 E_vdwl = 686.9271
	+E_coul = 14795.3221 E_long = -19526.6432 Press = -1718.8436
	+Volume = 10949.1526
	+SHAKE stats (type/ave/delta) on step 675000
	+ 2 1.08996 1.06636e-06
	+ 4 0.944962 0
	+ 5 0.999962 4.79586e-06
	+ 6 109.47 0.000694253
	+---------------- Step 675000 ----- CPU = 2256.0094 (sec) ----------------
	+TotEng = -3427.2262 KinEng = 637.3277 Temp = 294.2343
	+PotEng = -4064.5539 E_bond = 0.9837 E_angle = 4.0225
	+E_dihed = 0.5557 E_impro = 0.0000 E_vdwl = 781.5461
	+E_coul = 14672.7785 E_long = -19524.4403 Press = 380.2276
	+Volume = 10761.0599
	+SHAKE stats (type/ave/delta) on step 680000
	+ 2 1.0901 6.73787e-07
	+ 4 0.945088 0
	+ 5 1.00009 4.88273e-06
	+ 6 109.47 0.000451222
	+---------------- Step 680000 ----- CPU = 2273.4247 (sec) ----------------
	+TotEng = -3417.4682 KinEng = 659.9508 Temp = 304.6786
	+PotEng = -4077.4190 E_bond = 0.1560 E_angle = 3.6896
	+E_dihed = 0.2875 E_impro = 0.0000 E_vdwl = 756.6546
	+E_coul = 14686.9923 E_long = -19525.1990 Press = -515.7447
	+Volume = 10829.5186
	+SHAKE stats (type/ave/delta) on step 685000
	+ 2 1.09 1.84605e-06
	+ 4 0.944997 0
	+ 5 0.999999 8.12759e-06
	+ 6 109.47 0.00065012
	+---------------- Step 685000 ----- CPU = 2291.0383 (sec) ----------------
	+TotEng = -3451.6837 KinEng = 636.0240 Temp = 293.6324
	+PotEng = -4087.7077 E_bond = 1.2157 E_angle = 3.2001
	+E_dihed = 1.7698 E_impro = 0.0000 E_vdwl = 811.7225
	+E_coul = 14618.0671 E_long = -19523.6830 Press = 669.7807
	+Volume = 10731.7311
	+SHAKE stats (type/ave/delta) on step 690000
	+ 2 1.08991 1.50339e-06
	+ 4 0.94492 0
	+ 5 0.999917 9.70959e-06
	+ 6 109.47 0.000637995
	+---------------- Step 690000 ----- CPU = 2308.0911 (sec) ----------------
	+TotEng = -3392.3814 KinEng = 653.6006 Temp = 301.7469
	+PotEng = -4045.9820 E_bond = 1.5704 E_angle = 6.1084
	+E_dihed = 1.8420 E_impro = 0.0000 E_vdwl = 784.8589
	+E_coul = 14682.6936 E_long = -19523.0554 Press = -143.9003
	+Volume = 11058.3179
	+SHAKE stats (type/ave/delta) on step 695000
	+ 2 1.08999 6.68906e-06
	+ 4 0.944995 0
	+ 5 0.999996 1.04656e-05
	+ 6 109.47 0.000847128
	+---------------- Step 695000 ----- CPU = 2325.0785 (sec) ----------------
	+TotEng = -3375.1354 KinEng = 652.8897 Temp = 301.4188
	+PotEng = -4028.0252 E_bond = 0.7906 E_angle = 5.7754
	+E_dihed = 1.2712 E_impro = 0.0000 E_vdwl = 760.3818
	+E_coul = 14725.8304 E_long = -19522.0746 Press = -378.1877
	+Volume = 11101.4550
	+SHAKE stats (type/ave/delta) on step 700000
	+ 2 1.09011 4.7823e-07
	+ 4 0.945096 0
	+ 5 1.0001 4.75318e-06
	+ 6 109.47 0.000483187
	+---------------- Step 700000 ----- CPU = 2342.2721 (sec) ----------------
	+TotEng = -3410.3445 KinEng = 672.1026 Temp = 310.2887
	+PotEng = -4082.4471 E_bond = 2.0874 E_angle = 4.2979
	+E_dihed = 0.1582 E_impro = 0.0000 E_vdwl = 782.6019
	+E_coul = 14653.6061 E_long = -19525.1985 Press = -301.4008
	+Volume = 10879.6530
	+SHAKE stats (type/ave/delta) on step 705000
	+ 2 1.08987 2.76545e-06
	+ 4 0.944889 0
	+ 5 0.999883 7.75452e-06
	+ 6 109.47 0.00060266
	+---------------- Step 705000 ----- CPU = 2359.4334 (sec) ----------------
	+TotEng = -3375.0050 KinEng = 636.1284 Temp = 293.6806
	+PotEng = -4011.1334 E_bond = 0.0391 E_angle = 5.9031
	+E_dihed = 0.8404 E_impro = 0.0000 E_vdwl = 707.9153
	+E_coul = 14800.1424 E_long = -19525.9735 Press = -1152.7971
	+Volume = 10996.2518
	+SHAKE stats (type/ave/delta) on step 710000
	+ 2 1.09 1.47497e-06
	+ 4 0.944999 3.33067e-16
	+ 5 1 6.35816e-06
	+ 6 109.47 0.000476458
	+---------------- Step 710000 ----- CPU = 2376.5990 (sec) ----------------
	+TotEng = -3404.5250 KinEng = 657.6858 Temp = 303.6330
	+PotEng = -4062.2108 E_bond = 0.0930 E_angle = 8.0852
	+E_dihed = 0.9411 E_impro = 0.0000 E_vdwl = 833.4096
	+E_coul = 14616.4197 E_long = -19521.1594 Press = 757.7900
	+Volume = 11008.2078
	+SHAKE stats (type/ave/delta) on step 715000
	+ 2 1.09004 2.7133e-07
	+ 4 0.945035 0
	+ 5 1.00004 5.0765e-06
	+ 6 109.47 0.000427261
	+---------------- Step 715000 ----- CPU = 2393.5160 (sec) ----------------
	+TotEng = -3383.0713 KinEng = 637.2468 Temp = 294.1969
	+PotEng = -4020.3181 E_bond = 0.5830 E_angle = 2.4103
	+E_dihed = 1.4641 E_impro = 0.0000 E_vdwl = 750.5715
	+E_coul = 14748.3732 E_long = -19523.7203 Press = -65.0236
	+Volume = 10945.8813
	+SHAKE stats (type/ave/delta) on step 720000
	+ 2 1.09005 1.08453e-06
	+ 4 0.945042 0
	+ 5 1.00005 5.24543e-06
	+ 6 109.47 0.000401172
	+---------------- Step 720000 ----- CPU = 2410.1948 (sec) ----------------
	+TotEng = -3419.3571 KinEng = 636.5518 Temp = 293.8761
	+PotEng = -4055.9089 E_bond = 1.7217 E_angle = 2.3594
	+E_dihed = 0.1587 E_impro = 0.0000 E_vdwl = 766.2898
	+E_coul = 14698.7625 E_long = -19525.2011 Press = -106.3371
	+Volume = 10795.2171
	+SHAKE stats (type/ave/delta) on step 725000
	+ 2 1.09004 8.60825e-07
	+ 4 0.945031 0
	+ 5 1.00003 4.46576e-06
	+ 6 109.47 0.000456992
	+---------------- Step 725000 ----- CPU = 2426.4733 (sec) ----------------
	+TotEng = -3356.1907 KinEng = 663.9835 Temp = 306.5404
	+PotEng = -4020.1742 E_bond = 0.5104 E_angle = 4.7678
	+E_dihed = 1.1409 E_impro = 0.0000 E_vdwl = 767.0581
	+E_coul = 14730.8143 E_long = -19524.4658 Press = 85.0776
	+Volume = 10900.5085
	+SHAKE stats (type/ave/delta) on step 730000
	+ 2 1.09006 6.22037e-07
	+ 4 0.945048 0
	+ 5 1.00005 4.52861e-06
	+ 6 109.47 0.000378751
	+---------------- Step 730000 ----- CPU = 2442.8504 (sec) ----------------
	+TotEng = -3415.5899 KinEng = 623.4666 Temp = 287.8350
	+PotEng = -4039.0566 E_bond = 0.0159 E_angle = 5.3281
	+E_dihed = 0.0947 E_impro = 0.0000 E_vdwl = 743.1674
	+E_coul = 14734.9287 E_long = -19522.5913 Press = -858.2383
	+Volume = 11061.5377
	+SHAKE stats (type/ave/delta) on step 735000
	+ 2 1.09003 6.53372e-07
	+ 4 0.945024 0
	+ 5 1.00003 4.10883e-06
	+ 6 109.47 0.000486168
	+---------------- Step 735000 ----- CPU = 2459.7634 (sec) ----------------
	+TotEng = -3353.3328 KinEng = 629.1624 Temp = 290.4646
	+PotEng = -3982.4952 E_bond = 1.2833 E_angle = 7.0045
	+E_dihed = 1.4477 E_impro = 0.0000 E_vdwl = 724.1212
	+E_coul = 14808.4403 E_long = -19524.7923 Press = -742.4345
	+Volume = 11034.2855
	+SHAKE stats (type/ave/delta) on step 740000
	+ 2 1.08995 4.91087e-06
	+ 4 0.944955 0
	+ 5 0.999954 8.21075e-06
	+ 6 109.47 0.000857949
	+---------------- Step 740000 ----- CPU = 2477.3163 (sec) ----------------
	+TotEng = -3399.5624 KinEng = 675.4637 Temp = 311.8405
	+PotEng = -4075.0261 E_bond = 1.5994 E_angle = 4.1828
	+E_dihed = 0.2443 E_impro = 0.0000 E_vdwl = 787.2512
	+E_coul = 14658.3599 E_long = -19526.6636 Press = 85.0082
	+Volume = 11023.3945
	+SHAKE stats (type/ave/delta) on step 745000
	+ 2 1.09007 8.63753e-07
	+ 4 0.945062 0
	+ 5 1.00007 5.29244e-06
	+ 6 109.47 0.000497228
	+---------------- Step 745000 ----- CPU = 2494.4263 (sec) ----------------
	+TotEng = -3446.4943 KinEng = 632.3081 Temp = 291.9169
	+PotEng = -4078.8024 E_bond = 0.2799 E_angle = 4.8706
	+E_dihed = 0.4296 E_impro = 0.0000 E_vdwl = 795.0044
	+E_coul = 14648.2099 E_long = -19527.5969 Press = -37.5579
	+Volume = 11018.5477
	+SHAKE stats (type/ave/delta) on step 750000
	+ 2 1.08998 3.37554e-06
	+ 4 0.944981 0
	+ 5 0.999981 9.77923e-06
	+ 6 109.47 0.000958666
	+---------------- Step 750000 ----- CPU = 2511.5783 (sec) ----------------
	+TotEng = -3313.2384 KinEng = 682.2871 Temp = 314.9906
	+PotEng = -3995.5254 E_bond = 0.0919 E_angle = 5.4825
	+E_dihed = 0.2428 E_impro = 0.0000 E_vdwl = 769.8103
	+E_coul = 14755.4440 E_long = -19526.5970 Press = -84.5914
	+Volume = 11181.0169
	+SHAKE stats (type/ave/delta) on step 755000
	+ 2 1.08997 5.38679e-07
	+ 4 0.94497 0
	+ 5 0.999969 3.76369e-06
	+ 6 109.47 0.000422756
	+---------------- Step 755000 ----- CPU = 2527.4648 (sec) ----------------
	+TotEng = -3355.1562 KinEng = 654.4692 Temp = 302.1480
	+PotEng = -4009.6253 E_bond = 0.3303 E_angle = 4.3375
	+E_dihed = 1.3029 E_impro = 0.0000 E_vdwl = 777.3543
	+E_coul = 14728.6470 E_long = -19521.5973 Press = 76.9401
	+Volume = 11221.9869
	+SHAKE stats (type/ave/delta) on step 760000
	+ 2 1.09 2.14549e-07
	+ 4 0.945 0
	+ 5 1 3.75182e-06
	+ 6 109.47 0.000424065
	+---------------- Step 760000 ----- CPU = 2543.4101 (sec) ----------------
	+TotEng = -3333.6318 KinEng = 623.1910 Temp = 287.7078
	+PotEng = -3956.8228 E_bond = 1.3506 E_angle = 2.7575
	+E_dihed = 0.2224 E_impro = 0.0000 E_vdwl = 728.6118
	+E_coul = 14835.1080 E_long = -19524.8732 Press = -451.9537
	+Volume = 11042.3242
	+SHAKE stats (type/ave/delta) on step 765000
	+ 2 1.0899 1.33506e-06
	+ 4 0.944912 0
	+ 5 0.999908 6.23788e-06
	+ 6 109.47 0.000479289
	+---------------- Step 765000 ----- CPU = 2559.4027 (sec) ----------------
	+TotEng = -3383.6365 KinEng = 650.8214 Temp = 300.4639
	+PotEng = -4034.4579 E_bond = 1.5394 E_angle = 3.5237
	+E_dihed = 0.2340 E_impro = 0.0000 E_vdwl = 719.2269
	+E_coul = 14765.3307 E_long = -19524.3127 Press = -1108.2565
	+Volume = 11071.9525
	+SHAKE stats (type/ave/delta) on step 770000
	+ 2 1.09 1.81888e-07
	+ 4 0.944996 0
	+ 5 0.999996 4.15705e-06
	+ 6 109.47 0.000368952
	+---------------- Step 770000 ----- CPU = 2575.2147 (sec) ----------------
	+TotEng = -3410.0422 KinEng = 624.6251 Temp = 288.3699
	+PotEng = -4034.6673 E_bond = 0.3836 E_angle = 3.7222
	+E_dihed = 1.1695 E_impro = 0.0000 E_vdwl = 798.7539
	+E_coul = 14686.2009 E_long = -19524.8974 Press = 859.7046
	+Volume = 10783.3247
	+SHAKE stats (type/ave/delta) on step 775000
	+ 2 1.08984 1.05707e-07
	+ 4 0.944864 1.44329e-15
	+ 5 0.999857 3.45067e-06
	+ 6 109.47 0.000365441
	+---------------- Step 775000 ----- CPU = 2591.1911 (sec) ----------------
	+TotEng = -3362.3490 KinEng = 638.2882 Temp = 294.6777
	+PotEng = -4000.6372 E_bond = 0.3050 E_angle = 3.3470
	+E_dihed = 0.1445 E_impro = 0.0000 E_vdwl = 768.7525
	+E_coul = 14751.2861 E_long = -19524.4724 Press = 529.0621
	+Volume = 10751.9570
	+SHAKE stats (type/ave/delta) on step 780000
	+ 2 1.09007 4.87174e-07
	+ 4 0.945064 0
	+ 5 1.00007 7.26359e-06
	+ 6 109.47 0.000449812
	+---------------- Step 780000 ----- CPU = 2608.5461 (sec) ----------------
	+TotEng = -3382.9031 KinEng = 660.2247 Temp = 304.8051
	+PotEng = -4043.1278 E_bond = 0.6095 E_angle = 5.4466
	+E_dihed = 1.0010 E_impro = 0.0000 E_vdwl = 747.3875
	+E_coul = 14726.4889 E_long = -19524.0614 Press = -172.6642
	+Volume = 10785.7032
	+SHAKE stats (type/ave/delta) on step 785000
	+ 2 1.09011 1.59697e-06
	+ 4 0.945096 0
	+ 5 1.0001 7.91446e-06
	+ 6 109.47 0.000673622
	+---------------- Step 785000 ----- CPU = 2625.7111 (sec) ----------------
	+TotEng = -3418.4403 KinEng = 641.3510 Temp = 296.0917
	+PotEng = -4059.7913 E_bond = 1.8450 E_angle = 2.7684
	+E_dihed = 0.8972 E_impro = 0.0000 E_vdwl = 755.0241
	+E_coul = 14703.2792 E_long = -19523.6052 Press = -545.3346
	+Volume = 10883.9931
	+SHAKE stats (type/ave/delta) on step 790000
	+ 2 1.09005 1.16873e-06
	+ 4 0.945041 0
	+ 5 1.00004 4.81891e-06
	+ 6 109.47 0.000768013
	+---------------- Step 790000 ----- CPU = 2642.8288 (sec) ----------------
	+TotEng = -3386.0782 KinEng = 640.2510 Temp = 295.5839
	+PotEng = -4026.3292 E_bond = 0.9437 E_angle = 2.9346
	+E_dihed = 0.5450 E_impro = 0.0000 E_vdwl = 770.5248
	+E_coul = 14724.5263 E_long = -19525.8036 Press = -71.9315
	+Volume = 11018.2590
	+SHAKE stats (type/ave/delta) on step 795000
	+ 2 1.08999 1.83724e-07
	+ 4 0.944995 0
	+ 5 0.999995 3.73724e-06
	+ 6 109.47 0.000374569
	+---------------- Step 795000 ----- CPU = 2659.7590 (sec) ----------------
	+TotEng = -3348.6060 KinEng = 688.1258 Temp = 317.6861
	+PotEng = -4036.7318 E_bond = 0.5016 E_angle = 4.9448
	+E_dihed = 0.8799 E_impro = 0.0000 E_vdwl = 749.3805
	+E_coul = 14733.5949 E_long = -19526.0334 Press = -220.4055
	+Volume = 10953.0332
	+SHAKE stats (type/ave/delta) on step 800000
	+ 2 1.09001 1.9673e-07
	+ 4 0.945005 0
	+ 5 1.00001 3.80442e-06
	+ 6 109.47 0.000371244
	+---------------- Step 800000 ----- CPU = 2676.7516 (sec) ----------------
	+TotEng = -3320.6269 KinEng = 655.3311 Temp = 302.5459
	+PotEng = -3975.9580 E_bond = 0.7558 E_angle = 5.6874
	+E_dihed = 2.3708 E_impro = 0.0000 E_vdwl = 728.9088
	+E_coul = 14809.3692 E_long = -19523.0500 Press = -340.5045
	+Volume = 10906.7727
	+SHAKE stats (type/ave/delta) on step 805000
	+ 2 1.08994 5.0155e-07
	+ 4 0.944952 0
	+ 5 0.999948 4.01737e-06
	+ 6 109.47 0.000351628
	+---------------- Step 805000 ----- CPU = 2693.9121 (sec) ----------------
	+TotEng = -3371.2581 KinEng = 666.3401 Temp = 307.6284
	+PotEng = -4037.5982 E_bond = 0.1205 E_angle = 3.1289
	+E_dihed = 0.3302 E_impro = 0.0000 E_vdwl = 767.6212
	+E_coul = 14715.2046 E_long = -19524.0036 Press = -131.4616
	+Volume = 10866.5170
	+SHAKE stats (type/ave/delta) on step 810000
	+ 2 1.08996 3.23673e-07
	+ 4 0.944968 0
	+ 5 0.999968 5.2336e-06
	+ 6 109.47 0.000385289
	+---------------- Step 810000 ----- CPU = 2710.7037 (sec) ----------------
	+TotEng = -3371.8048 KinEng = 632.4909 Temp = 292.0013
	+PotEng = -4004.2957 E_bond = 0.1565 E_angle = 3.2632
	+E_dihed = 0.4125 E_impro = 0.0000 E_vdwl = 727.5521
	+E_coul = 14790.8352 E_long = -19526.5152 Press = -929.4582
	+Volume = 11156.8704
	+SHAKE stats (type/ave/delta) on step 815000
	+ 2 1.09006 8.91726e-07
	+ 4 0.945055 0
	+ 5 1.00006 5.1861e-06
	+ 6 109.47 0.000512849
	+---------------- Step 815000 ----- CPU = 2727.9278 (sec) ----------------
	+TotEng = -3441.2663 KinEng = 616.8502 Temp = 284.7805
	+PotEng = -4058.1165 E_bond = 0.7135 E_angle = 3.4736
	+E_dihed = 0.2059 E_impro = 0.0000 E_vdwl = 824.1355
	+E_coul = 14636.4266 E_long = -19523.0718 Press = 860.4043
	+Volume = 10891.9198
	+SHAKE stats (type/ave/delta) on step 820000
	+ 2 1.08997 1.9261e-06
	+ 4 0.944975 0
	+ 5 0.999975 4.45756e-06
	+ 6 109.47 0.000452465
	+---------------- Step 820000 ----- CPU = 2744.4601 (sec) ----------------
	+TotEng = -3273.9058 KinEng = 663.6486 Temp = 306.3858
	+PotEng = -3937.5543 E_bond = 0.0470 E_angle = 6.7176
	+E_dihed = 0.1960 E_impro = 0.0000 E_vdwl = 749.9586
	+E_coul = 14828.1429 E_long = -19522.6164 Press = 816.1692
	+Volume = 10821.0429
	+SHAKE stats (type/ave/delta) on step 825000
	+ 2 1.08988 2.42198e-06
	+ 4 0.944893 0
	+ 5 0.999887 5.79325e-06
	+ 6 109.47 0.000688133
	+---------------- Step 825000 ----- CPU = 2761.1477 (sec) ----------------
	+TotEng = -3374.0886 KinEng = 649.3809 Temp = 299.7989
	+PotEng = -4023.4695 E_bond = 1.7012 E_angle = 5.1670
	+E_dihed = 0.1763 E_impro = 0.0000 E_vdwl = 767.4613
	+E_coul = 14723.8645 E_long = -19521.8400 Press = 188.6651
	+Volume = 10914.4137
	+SHAKE stats (type/ave/delta) on step 830000
	+ 2 1.0899 5.02601e-08
	+ 4 0.944911 0
	+ 5 0.999907 3.90004e-06
	+ 6 109.47 0.000337903
	+---------------- Step 830000 ----- CPU = 2777.8844 (sec) ----------------
	+TotEng = -3335.2220 KinEng = 688.2178 Temp = 317.7286
	+PotEng = -4023.4398 E_bond = 1.5671 E_angle = 2.3303
	+E_dihed = 1.0510 E_impro = 0.0000 E_vdwl = 781.8799
	+E_coul = 14711.6388 E_long = -19521.9070 Press = 314.9521
	+Volume = 11037.1557
	+SHAKE stats (type/ave/delta) on step 835000
	+ 2 1.08998 1.26348e-06
	+ 4 0.944986 0
	+ 5 0.999986 6.97983e-06
	+ 6 109.47 0.000581633
	+---------------- Step 835000 ----- CPU = 2794.5330 (sec) ----------------
	+TotEng = -3391.6733 KinEng = 635.1580 Temp = 293.2326
	+PotEng = -4026.8313 E_bond = 0.4038 E_angle = 2.3776
	+E_dihed = 1.4327 E_impro = 0.0000 E_vdwl = 718.3234
	+E_coul = 14775.7910 E_long = -19525.1598 Press = -815.8271
	+Volume = 10824.9083
	+SHAKE stats (type/ave/delta) on step 840000
	+ 2 1.09003 3.75577e-06
	+ 4 0.945021 0
	+ 5 1.00002 7.70419e-06
	+ 6 109.47 0.00101522
	+---------------- Step 840000 ----- CPU = 2811.1948 (sec) ----------------
	+TotEng = -3343.7422 KinEng = 664.9095 Temp = 306.9679
	+PotEng = -4008.6517 E_bond = 0.0434 E_angle = 3.0327
	+E_dihed = 0.4622 E_impro = 0.0000 E_vdwl = 717.4645
	+E_coul = 14792.0035 E_long = -19521.6580 Press = -930.1611
	+Volume = 11048.3198
	+SHAKE stats (type/ave/delta) on step 845000
	+ 2 1.09002 4.78412e-07
	+ 4 0.945013 0
	+ 5 1.00002 4.94694e-06
	+ 6 109.47 0.000422786
	+---------------- Step 845000 ----- CPU = 2827.9526 (sec) ----------------
	+TotEng = -3388.4628 KinEng = 662.8083 Temp = 305.9979
	+PotEng = -4051.2711 E_bond = 0.0072 E_angle = 6.0290
	+E_dihed = 1.0895 E_impro = 0.0000 E_vdwl = 800.2595
	+E_coul = 14664.1160 E_long = -19522.7722 Press = 220.8247
	+Volume = 11012.9080
	+SHAKE stats (type/ave/delta) on step 850000
	+ 2 1.08998 8.24369e-07
	+ 4 0.944985 0
	+ 5 0.999986 4.77486e-06
	+ 6 109.47 0.000576434
	+---------------- Step 850000 ----- CPU = 2844.6353 (sec) ----------------
	+TotEng = -3399.1144 KinEng = 645.8498 Temp = 298.1687
	+PotEng = -4044.9643 E_bond = 1.5629 E_angle = 5.0187
	+E_dihed = 0.3134 E_impro = 0.0000 E_vdwl = 729.6680
	+E_coul = 14742.0805 E_long = -19523.6080 Press = -823.9776
	+Volume = 10953.7009
	+SHAKE stats (type/ave/delta) on step 855000
	+ 2 1.08994 3.78168e-07
	+ 4 0.944952 0
	+ 5 0.99995 4.99195e-06
	+ 6 109.47 0.000402244
	+---------------- Step 855000 ----- CPU = 2861.7786 (sec) ----------------
	+TotEng = -3355.9374 KinEng = 660.9425 Temp = 305.1365
	+PotEng = -4016.8799 E_bond = 0.2145 E_angle = 4.5131
	+E_dihed = 0.5124 E_impro = 0.0000 E_vdwl = 768.7153
	+E_coul = 14733.7274 E_long = -19524.5626 Press = 176.7393
	+Volume = 10945.5303
	+SHAKE stats (type/ave/delta) on step 860000
	+ 2 1.08993 3.82538e-06
	+ 4 0.944937 0
	+ 5 0.999933 9.29777e-06
	+ 6 109.47 0.000683843
	+---------------- Step 860000 ----- CPU = 2879.4933 (sec) ----------------
	+TotEng = -3380.4679 KinEng = 674.2194 Temp = 311.2660
	+PotEng = -4054.6873 E_bond = 0.2493 E_angle = 3.4538
	+E_dihed = 2.2306 E_impro = 0.0000 E_vdwl = 786.3830
	+E_coul = 14676.3542 E_long = -19523.3582 Press = 302.3681
	+Volume = 10750.4872
	+SHAKE stats (type/ave/delta) on step 865000
	+ 2 1.08993 7.66382e-07
	+ 4 0.944942 0
	+ 5 0.99994 4.39248e-06
	+ 6 109.47 0.000399899
	+---------------- Step 865000 ----- CPU = 2896.4419 (sec) ----------------
	+TotEng = -3396.1616 KinEng = 648.8092 Temp = 299.5349
	+PotEng = -4044.9708 E_bond = 0.0861 E_angle = 2.9846
	+E_dihed = 1.1578 E_impro = 0.0000 E_vdwl = 827.3768
	+E_coul = 14648.7877 E_long = -19525.3639 Press = 1029.3324
	+Volume = 10982.3059
	+SHAKE stats (type/ave/delta) on step 870000
	+ 2 1.08999 5.35942e-07
	+ 4 0.944992 0
	+ 5 0.999993 4.1067e-06
	+ 6 109.47 0.000375542
	+---------------- Step 870000 ----- CPU = 2913.8423 (sec) ----------------
	+TotEng = -3366.4929 KinEng = 676.0949 Temp = 312.1319
	+PotEng = -4042.5878 E_bond = 0.1002 E_angle = 4.5305
	+E_dihed = 1.7458 E_impro = 0.0000 E_vdwl = 829.5263
	+E_coul = 14645.9688 E_long = -19524.4594 Press = 1053.0604
	+Volume = 10950.6117
	+SHAKE stats (type/ave/delta) on step 875000
	+ 2 1.09002 2.13218e-06
	+ 4 0.945013 0
	+ 5 1.00001 1.10822e-05
	+ 6 109.47 0.00102011
	+---------------- Step 875000 ----- CPU = 2930.8452 (sec) ----------------
	+TotEng = -3365.7521 KinEng = 655.6795 Temp = 302.7067
	+PotEng = -4021.4316 E_bond = 0.6889 E_angle = 5.0118
	+E_dihed = 1.0455 E_impro = 0.0000 E_vdwl = 803.3346
	+E_coul = 14694.9116 E_long = -19526.4239 Press = 1041.7591
	+Volume = 10772.7447
	+SHAKE stats (type/ave/delta) on step 880000
	+ 2 1.09 8.62648e-07
	+ 4 0.945 0
	+ 5 1 6.32997e-06
	+ 6 109.47 0.0003784
	+---------------- Step 880000 ----- CPU = 2946.2883 (sec) ----------------
	+TotEng = -3416.3368 KinEng = 660.8594 Temp = 305.0981
	+PotEng = -4077.1962 E_bond = 0.1186 E_angle = 6.3307
	+E_dihed = 0.3171 E_impro = 0.0000 E_vdwl = 787.1343
	+E_coul = 14655.6827 E_long = -19526.7795 Press = -52.1980
	+Volume = 10975.7571
	+SHAKE stats (type/ave/delta) on step 885000
	+ 2 1.09011 8.98832e-07
	+ 4 0.945096 0
	+ 5 1.0001 3.94661e-06
	+ 6 109.47 0.00043648
	+---------------- Step 885000 ----- CPU = 2961.8374 (sec) ----------------
	+TotEng = -3339.2835 KinEng = 652.5110 Temp = 301.2439
	+PotEng = -3991.7946 E_bond = 0.0835 E_angle = 3.3808
	+E_dihed = 0.5090 E_impro = 0.0000 E_vdwl = 743.3199
	+E_coul = 14782.5855 E_long = -19521.6734 Press = -360.8154
	+Volume = 11153.6926
	+SHAKE stats (type/ave/delta) on step 890000
	+ 2 1.09003 9.04918e-07
	+ 4 0.945027 0
	+ 5 1.00003 1.02931e-05
	+ 6 109.47 0.000772613
	+---------------- Step 890000 ----- CPU = 2977.4911 (sec) ----------------
	+TotEng = -3330.3319 KinEng = 700.4795 Temp = 323.3895
	+PotEng = -4030.8115 E_bond = 0.8813 E_angle = 2.6862
	+E_dihed = 0.2658 E_impro = 0.0000 E_vdwl = 786.7229
	+E_coul = 14704.2768 E_long = -19525.6444 Press = 700.4613
	+Volume = 10748.1581
	+SHAKE stats (type/ave/delta) on step 895000
	+ 2 1.08998 3.6334e-06
	+ 4 0.944979 0
	+ 5 0.999978 2.04112e-05
	+ 6 109.47 0.00137142
	+---------------- Step 895000 ----- CPU = 2993.2628 (sec) ----------------
	+TotEng = -3323.2480 KinEng = 659.5385 Temp = 304.4883
	+PotEng = -3982.7865 E_bond = 0.2286 E_angle = 6.3246
	+E_dihed = 1.1963 E_impro = 0.0000 E_vdwl = 753.1129
	+E_coul = 14779.7408 E_long = -19523.3897 Press = -0.2900
	+Volume = 11022.3231
	+SHAKE stats (type/ave/delta) on step 900000
	+ 2 1.08982 1.21114e-06
	+ 4 0.94484 0
	+ 5 0.999831 8.24672e-06
	+ 6 109.47 0.000744494
	+---------------- Step 900000 ----- CPU = 3008.9736 (sec) ----------------
	+TotEng = -3370.2701 KinEng = 638.5510 Temp = 294.7990
	+PotEng = -4008.8211 E_bond = 0.2334 E_angle = 6.3404
	+E_dihed = 0.0535 E_impro = 0.0000 E_vdwl = 789.4961
	+E_coul = 14718.2217 E_long = -19523.1662 Press = 896.2731
	+Volume = 10721.3799
	+SHAKE stats (type/ave/delta) on step 905000
	+ 2 1.08995 1.36016e-06
	+ 4 0.944955 0
	+ 5 0.999953 5.42864e-06
	+ 6 109.47 0.000459895
	+---------------- Step 905000 ----- CPU = 3026.2908 (sec) ----------------
	+TotEng = -3342.1722 KinEng = 655.9521 Temp = 302.8326
	+PotEng = -3998.1244 E_bond = 2.0261 E_angle = 2.1543
	+E_dihed = 0.3387 E_impro = 0.0000 E_vdwl = 705.1080
	+E_coul = 14817.6152 E_long = -19525.3667 Press = -1134.3627
	+Volume = 10880.3568
	+SHAKE stats (type/ave/delta) on step 910000
	+ 2 1.08998 4.77723e-07
	+ 4 0.94498 0
	+ 5 0.99998 4.15679e-06
	+ 6 109.47 0.000374166
	+---------------- Step 910000 ----- CPU = 3043.3274 (sec) ----------------
	+TotEng = -3373.2460 KinEng = 654.7839 Temp = 302.2933
	+PotEng = -4028.0299 E_bond = 0.6764 E_angle = 5.3499
	+E_dihed = 0.1099 E_impro = 0.0000 E_vdwl = 771.0362
	+E_coul = 14717.8987 E_long = -19523.1010 Press = -171.3745
	+Volume = 11039.3952
	+SHAKE stats (type/ave/delta) on step 915000
	+ 2 1.08998 2.33036e-06
	+ 4 0.944983 0
	+ 5 0.999984 6.17526e-06
	+ 6 109.47 0.000535575
	+---------------- Step 915000 ----- CPU = 3060.3707 (sec) ----------------
	+TotEng = -3374.2133 KinEng = 663.3616 Temp = 306.2533
	+PotEng = -4037.5748 E_bond = 0.1058 E_angle = 3.9855
	+E_dihed = 0.1763 E_impro = 0.0000 E_vdwl = 781.2041
	+E_coul = 14699.6347 E_long = -19522.6812 Press = 192.8056
	+Volume = 10969.8227
	+SHAKE stats (type/ave/delta) on step 920000
	+ 2 1.09014 7.75105e-07
	+ 4 0.945121 0
	+ 5 1.00013 6.18893e-06
	+ 6 109.47 0.00044119
	+---------------- Step 920000 ----- CPU = 3077.3589 (sec) ----------------
	+TotEng = -3411.3514 KinEng = 623.0429 Temp = 287.6394
	+PotEng = -4034.3943 E_bond = 0.7169 E_angle = 3.5028
	+E_dihed = 1.3868 E_impro = 0.0000 E_vdwl = 796.9499
	+E_coul = 14685.1734 E_long = -19522.1241 Press = 965.7775
	+Volume = 10706.3957
	+SHAKE stats (type/ave/delta) on step 925000
	+ 2 1.08994 5.11895e-07
	+ 4 0.944949 0
	+ 5 0.999947 4.89733e-06
	+ 6 109.47 0.000392949
	+---------------- Step 925000 ----- CPU = 3094.3782 (sec) ----------------
	+TotEng = -3366.1960 KinEng = 649.0804 Temp = 299.6601
	+PotEng = -4015.2764 E_bond = 0.3137 E_angle = 3.1558
	+E_dihed = 0.1832 E_impro = 0.0000 E_vdwl = 746.8274
	+E_coul = 14758.8880 E_long = -19524.6445 Press = -478.2571
	+Volume = 11082.1812
	+SHAKE stats (type/ave/delta) on step 930000
	+ 2 1.09001 8.33978e-07
	+ 4 0.945007 0
	+ 5 1.00001 6.22718e-06
	+ 6 109.47 0.000472862
	+---------------- Step 930000 ----- CPU = 3111.2415 (sec) ----------------
	+TotEng = -3391.8134 KinEng = 642.4998 Temp = 296.6220
	+PotEng = -4034.3132 E_bond = 0.6822 E_angle = 1.8260
	+E_dihed = 2.8833 E_impro = 0.0000 E_vdwl = 853.4415
	+E_coul = 14631.2899 E_long = -19524.4361 Press = 1310.8264
	+Volume = 11030.8262
	+SHAKE stats (type/ave/delta) on step 935000
	+ 2 1.09008 5.19961e-07
	+ 4 0.94507 0
	+ 5 1.00007 4.82742e-06
	+ 6 109.47 0.000384126
	+---------------- Step 935000 ----- CPU = 3127.8817 (sec) ----------------
	+TotEng = -3457.3454 KinEng = 603.2355 Temp = 278.4950
	+PotEng = -4060.5810 E_bond = 0.5367 E_angle = 2.9704
	+E_dihed = 0.5201 E_impro = 0.0000 E_vdwl = 756.7493
	+E_coul = 14703.3282 E_long = -19524.6856 Press = -614.4755
	+Volume = 10938.7274
	+SHAKE stats (type/ave/delta) on step 940000
	+ 2 1.09008 8.56593e-08
	+ 4 0.945069 0
	+ 5 1.00007 3.61621e-06
	+ 6 109.47 0.000419929
	+---------------- Step 940000 ----- CPU = 3144.3115 (sec) ----------------
	+TotEng = -3353.5149 KinEng = 642.2855 Temp = 296.5231
	+PotEng = -3995.8004 E_bond = 0.5559 E_angle = 5.2623
	+E_dihed = 0.1437 E_impro = 0.0000 E_vdwl = 760.0951
	+E_coul = 14761.5401 E_long = -19523.3975 Press = -43.1378
	+Volume = 11023.7315
	+SHAKE stats (type/ave/delta) on step 945000
	+ 2 1.09003 4.66318e-07
	+ 4 0.945023 0
	+ 5 1.00002 4.11794e-06
	+ 6 109.47 0.00039822
	+---------------- Step 945000 ----- CPU = 3160.7836 (sec) ----------------
	+TotEng = -3400.0876 KinEng = 604.8033 Temp = 279.2188
	+PotEng = -4004.8909 E_bond = 0.1003 E_angle = 4.1677
	+E_dihed = 0.7397 E_impro = 0.0000 E_vdwl = 761.8688
	+E_coul = 14752.0676 E_long = -19523.8349 Press = -315.6216
	+Volume = 11111.5390
	+SHAKE stats (type/ave/delta) on step 950000
	+ 2 1.09013 6.33881e-06
	+ 4 0.945118 0
	+ 5 1.00012 1.05549e-05
	+ 6 109.47 0.00154802
	+---------------- Step 950000 ----- CPU = 3177.4249 (sec) ----------------
	+TotEng = -3363.9380 KinEng = 689.6167 Temp = 318.3745
	+PotEng = -4053.5547 E_bond = 0.6843 E_angle = 5.0815
	+E_dihed = 0.2892 E_impro = 0.0000 E_vdwl = 746.7959
	+E_coul = 14719.8440 E_long = -19526.2496 Press = -521.7596
	+Volume = 10963.0504
	+SHAKE stats (type/ave/delta) on step 955000
	+ 2 1.08999 1.54268e-06
	+ 4 0.944988 0
	+ 5 0.999989 6.76013e-06
	+ 6 109.47 0.000615191
	+---------------- Step 955000 ----- CPU = 3194.4090 (sec) ----------------
	+TotEng = -3397.9521 KinEng = 638.7729 Temp = 294.9015
	+PotEng = -4036.7250 E_bond = 0.2387 E_angle = 5.3141
	+E_dihed = 0.4905 E_impro = 0.0000 E_vdwl = 748.3423
	+E_coul = 14734.3037 E_long = -19525.4142 Press = -621.1441
	+Volume = 11011.9054
	+SHAKE stats (type/ave/delta) on step 960000
	+ 2 1.08999 1.506e-06
	+ 4 0.944992 0
	+ 5 0.999993 6.15893e-06
	+ 6 109.47 0.000526955
	+---------------- Step 960000 ----- CPU = 3211.8487 (sec) ----------------
	+TotEng = -3400.9778 KinEng = 658.9920 Temp = 304.2360
	+PotEng = -4059.9698 E_bond = 1.3533 E_angle = 2.9441
	+E_dihed = 0.2100 E_impro = 0.0000 E_vdwl = 818.3035
	+E_coul = 14641.4416 E_long = -19524.2222 Press = 700.8954
	+Volume = 10875.6193
	+SHAKE stats (type/ave/delta) on step 965000
	+ 2 1.08998 3.78615e-06
	+ 4 0.944981 0
	+ 5 0.999979 5.8408e-06
	+ 6 109.47 0.000831224
	+---------------- Step 965000 ----- CPU = 3228.1315 (sec) ----------------
	+TotEng = -3386.4450 KinEng = 637.5171 Temp = 294.3217
	+PotEng = -4023.9622 E_bond = 0.1587 E_angle = 5.9088
	+E_dihed = 1.0456 E_impro = 0.0000 E_vdwl = 789.8700
	+E_coul = 14702.1048 E_long = -19523.0500 Press = 306.5202
	+Volume = 10894.0080
	+SHAKE stats (type/ave/delta) on step 970000
	+ 2 1.09005 5.9106e-06
	+ 4 0.945047 0
	+ 5 1.00005 1.28707e-05
	+ 6 109.47 0.000995616
	+---------------- Step 970000 ----- CPU = 3245.2262 (sec) ----------------
	+TotEng = -3440.5933 KinEng = 641.7637 Temp = 296.2822
	+PotEng = -4082.3570 E_bond = 0.8048 E_angle = 6.7757
	+E_dihed = 2.1596 E_impro = 0.0000 E_vdwl = 732.5946
	+E_coul = 14701.5723 E_long = -19526.2640 Press = -1179.8510
	+Volume = 10908.5634
	+SHAKE stats (type/ave/delta) on step 975000
	+ 2 1.08998 3.0767e-06
	+ 4 0.94498 0
	+ 5 0.999982 9.25485e-06
	+ 6 109.47 0.000720288
	+---------------- Step 975000 ----- CPU = 3262.0415 (sec) ----------------
	+TotEng = -3317.1708 KinEng = 678.3182 Temp = 313.1583
	+PotEng = -3995.4889 E_bond = 6.2728 E_angle = 7.1562
	+E_dihed = 2.5611 E_impro = 0.0000 E_vdwl = 744.4281
	+E_coul = 14767.8965 E_long = -19523.8037 Press = -437.9984
	+Volume = 10907.4808
	+SHAKE stats (type/ave/delta) on step 980000
	+ 2 1.09004 5.42291e-07
	+ 4 0.945037 0
	+ 5 1.00004 3.42452e-06
	+ 6 109.47 0.000380795
	+---------------- Step 980000 ----- CPU = 3279.2142 (sec) ----------------
	+TotEng = -3329.4174 KinEng = 688.4877 Temp = 317.8532
	+PotEng = -4017.9051 E_bond = 1.4227 E_angle = 4.7828
	+E_dihed = 1.8336 E_impro = 0.0000 E_vdwl = 750.8665
	+E_coul = 14746.4104 E_long = -19523.2211 Press = -244.6664
	+Volume = 11055.0860
	+SHAKE stats (type/ave/delta) on step 985000
	+ 2 1.08988 2.29157e-06
	+ 4 0.944898 0
	+ 5 0.999893 9.72062e-06
	+ 6 109.47 0.0009346
	+---------------- Step 985000 ----- CPU = 3296.3301 (sec) ----------------
	+TotEng = -3356.9617 KinEng = 683.7414 Temp = 315.6620
	+PotEng = -4040.7030 E_bond = 0.4169 E_angle = 5.6816
	+E_dihed = 0.3756 E_impro = 0.0000 E_vdwl = 761.6914
	+E_coul = 14715.3906 E_long = -19524.2592 Press = -592.2044
	+Volume = 11357.5348
	+SHAKE stats (type/ave/delta) on step 990000
	+ 2 1.09007 1.82742e-06
	+ 4 0.94506 0
	+ 5 1.00006 7.23065e-06
	+ 6 109.47 0.000522376
	+---------------- Step 990000 ----- CPU = 3313.3272 (sec) ----------------
	+TotEng = -3366.1447 KinEng = 635.0322 Temp = 293.1745
	+PotEng = -4001.1769 E_bond = 0.2429 E_angle = 7.4957
	+E_dihed = 0.9367 E_impro = 0.0000 E_vdwl = 725.8902
	+E_coul = 14789.0544 E_long = -19524.7968 Press = -412.4462
	+Volume = 10767.4879
	+SHAKE stats (type/ave/delta) on step 995000
	+ 2 1.09001 3.00407e-06
	+ 4 0.945012 0
	+ 5 1.00001 9.2454e-06
	+ 6 109.47 0.000849454
	+---------------- Step 995000 ----- CPU = 3329.9916 (sec) ----------------
	+TotEng = -3397.5895 KinEng = 652.4218 Temp = 301.2027
	+PotEng = -4050.0113 E_bond = 0.3135 E_angle = 4.6724
	+E_dihed = 0.2348 E_impro = 0.0000 E_vdwl = 785.6046
	+E_coul = 14683.3220 E_long = -19524.1585 Press = 119.0939
	+Volume = 10937.9559
	+SHAKE stats (type/ave/delta) on step 1000000
	+ 2 1.09002 1.36639e-06
	+ 4 0.94502 0
	+ 5 1.00002 4.99386e-06
	+ 6 109.47 0.000516248
	+---------------- Step 1000000 ----- CPU = 3346.9507 (sec) ----------------
	+TotEng = -3380.8802 KinEng = 642.9298 Temp = 296.8206
	+PotEng = -4023.8100 E_bond = 0.0074 E_angle = 5.7883
	+E_dihed = 0.8911 E_impro = 0.0000 E_vdwl = 752.4104
	+E_coul = 14742.8641 E_long = -19525.7713 Press = -308.5799
	+Volume = 11125.0815
	+SHAKE stats (type/ave/delta) on step 1005000
	+ 2 1.09005 2.28211e-06
	+ 4 0.945045 0
	+ 5 1.00005 1.75358e-05
	+ 6 109.47 0.00149769
	+---------------- Step 1005000 ----- CPU = 3362.7873 (sec) ----------------
	+TotEng = -3368.0281 KinEng = 650.8883 Temp = 300.4948
	+PotEng = -4018.9164 E_bond = 0.1499 E_angle = 4.8405
	+E_dihed = 1.4136 E_impro = 0.0000 E_vdwl = 756.3772
	+E_coul = 14738.2925 E_long = -19519.9901 Press = -395.4399
	+Volume = 11077.4945
	+SHAKE stats (type/ave/delta) on step 1010000
	+ 2 1.08988 2.4016e-06
	+ 4 0.944899 0
	+ 5 0.999894 6.46558e-06
	+ 6 109.47 0.000594353
	+---------------- Step 1010000 ----- CPU = 3378.4770 (sec) ----------------
	+TotEng = -3398.4506 KinEng = 642.8748 Temp = 296.7952
	+PotEng = -4041.3254 E_bond = 0.2911 E_angle = 3.8428
	+E_dihed = 0.6425 E_impro = 0.0000 E_vdwl = 743.0159
	+E_coul = 14738.3983 E_long = -19527.5159 Press = -793.9780
	+Volume = 11168.7927
	+SHAKE stats (type/ave/delta) on step 1015000
	+ 2 1.09005 9.75408e-07
	+ 4 0.945044 0
	+ 5 1.00005 5.163e-06
	+ 6 109.47 0.000506878
	+---------------- Step 1015000 ----- CPU = 3394.2259 (sec) ----------------
	+TotEng = -3397.3610 KinEng = 631.7916 Temp = 291.6784
	+PotEng = -4029.1526 E_bond = 0.1051 E_angle = 6.1331
	+E_dihed = 0.5446 E_impro = 0.0000 E_vdwl = 771.9679
	+E_coul = 14717.7420 E_long = -19525.6453 Press = -51.7216
	+Volume = 11147.8820
	+SHAKE stats (type/ave/delta) on step 1020000
	+ 2 1.08998 5.53921e-07
	+ 4 0.944981 0
	+ 5 0.999981 4.82816e-06
	+ 6 109.47 0.000430157
	+---------------- Step 1020000 ----- CPU = 3409.7974 (sec) ----------------
	+TotEng = -3404.3977 KinEng = 665.7679 Temp = 307.3642
	+PotEng = -4070.1656 E_bond = 0.3144 E_angle = 3.5774
	+E_dihed = 0.9551 E_impro = 0.0000 E_vdwl = 777.3560
	+E_coul = 14671.1321 E_long = -19523.5006 Press = 68.1536
	+Volume = 10844.1973
	+SHAKE stats (type/ave/delta) on step 1025000
	+ 2 1.08985 5.23429e-06
	+ 4 0.944868 0
	+ 5 0.999862 7.48555e-06
	+ 6 109.47 0.000953885
	+---------------- Step 1025000 ----- CPU = 3425.5786 (sec) ----------------
	+TotEng = -3364.0236 KinEng = 664.8132 Temp = 306.9235
	+PotEng = -4028.8368 E_bond = 0.1305 E_angle = 4.4480
	+E_dihed = 0.2024 E_impro = 0.0000 E_vdwl = 771.0231
	+E_coul = 14720.0976 E_long = -19524.7384 Press = 348.8909
	+Volume = 10752.7136
	+SHAKE stats (type/ave/delta) on step 1030000
	+ 2 1.09004 6.34576e-07
	+ 4 0.945038 0
	+ 5 1.00004 6.15974e-06
	+ 6 109.47 0.000419683
	+---------------- Step 1030000 ----- CPU = 3442.7976 (sec) ----------------
	+TotEng = -3350.5503 KinEng = 642.1776 Temp = 296.4733
	+PotEng = -3992.7279 E_bond = 0.8846 E_angle = 3.9627
	+E_dihed = 0.2099 E_impro = 0.0000 E_vdwl = 732.8094
	+E_coul = 14792.0858 E_long = -19522.6803 Press = -829.7627
	+Volume = 11297.1988
	+SHAKE stats (type/ave/delta) on step 1035000
	+ 2 1.09011 2.02482e-07
	+ 4 0.945098 0
	+ 5 1.0001 4.15356e-06
	+ 6 109.47 0.000415249
	+---------------- Step 1035000 ----- CPU = 3459.6868 (sec) ----------------
	+TotEng = -3387.4099 KinEng = 637.4743 Temp = 294.3020
	+PotEng = -4024.8843 E_bond = 0.4378 E_angle = 4.6235
	+E_dihed = 1.2997 E_impro = 0.0000 E_vdwl = 862.3947
	+E_coul = 14630.8725 E_long = -19524.5125 Press = 2063.8693
	+Volume = 10828.0933
	+SHAKE stats (type/ave/delta) on step 1040000
	+ 2 1.09015 1.80267e-06
	+ 4 0.945131 2.88658e-15
	+ 5 1.00014 6.02072e-06
	+ 6 109.47 0.000832158
	+---------------- Step 1040000 ----- CPU = 3476.3050 (sec) ----------------
	+TotEng = -3396.5195 KinEng = 661.6677 Temp = 305.4713
	+PotEng = -4058.1872 E_bond = 1.4169 E_angle = 5.5218
	+E_dihed = 0.8288 E_impro = 0.0000 E_vdwl = 720.1897
	+E_coul = 14738.8871 E_long = -19525.0315 Press = -802.0783
	+Volume = 10768.8187
	+SHAKE stats (type/ave/delta) on step 1045000
	+ 2 1.08994 4.62007e-07
	+ 4 0.944944 0
	+ 5 0.999945 5.94254e-06
	+ 6 109.47 0.000460563
	+---------------- Step 1045000 ----- CPU = 3493.3031 (sec) ----------------
	+TotEng = -3354.8448 KinEng = 639.4938 Temp = 295.2343
	+PotEng = -3994.3386 E_bond = 0.6262 E_angle = 2.5661
	+E_dihed = 1.0200 E_impro = 0.0000 E_vdwl = 744.2747
	+E_coul = 14781.6909 E_long = -19524.5165 Press = -267.2702
	+Volume = 11097.2857
	+SHAKE stats (type/ave/delta) on step 1050000
	+ 2 1.09002 1.77688e-06
	+ 4 0.945015 0
	+ 5 1.00002 6.21124e-06
	+ 6 109.47 0.0005613
	+---------------- Step 1050000 ----- CPU = 3510.1616 (sec) ----------------
	+TotEng = -3354.1464 KinEng = 670.3131 Temp = 309.4626
	+PotEng = -4024.4594 E_bond = 0.1596 E_angle = 3.5052
	+E_dihed = 0.1054 E_impro = 0.0000 E_vdwl = 717.1682
	+E_coul = 14780.8763 E_long = -19526.2740 Press = -842.5363
	+Volume = 10942.8533
	+SHAKE stats (type/ave/delta) on step 1055000
	+ 2 1.09 1.01191e-06
	+ 4 0.945002 0
	+ 5 1 4.26392e-06
	+ 6 109.47 0.00041179
	+---------------- Step 1055000 ----- CPU = 3527.2751 (sec) ----------------
	+TotEng = -3314.4991 KinEng = 661.6376 Temp = 305.4574
	+PotEng = -3976.1367 E_bond = 0.9339 E_angle = 5.1167
	+E_dihed = 1.1705 E_impro = 0.0000 E_vdwl = 751.7626
	+E_coul = 14786.9876 E_long = -19522.1081 Press = -148.8833
	+Volume = 10998.6827
	+SHAKE stats (type/ave/delta) on step 1060000
	+ 2 1.09005 5.95885e-07
	+ 4 0.94504 0
	+ 5 1.00004 3.80838e-06
	+ 6 109.47 0.00038487
	+---------------- Step 1060000 ----- CPU = 3544.5725 (sec) ----------------
	+TotEng = -3423.5602 KinEng = 634.2410 Temp = 292.8092
	+PotEng = -4057.8012 E_bond = 0.2930 E_angle = 4.6402
	+E_dihed = 0.0771 E_impro = 0.0000 E_vdwl = 818.6353
	+E_coul = 14639.3509 E_long = -19520.7976 Press = 1171.2943
	+Volume = 10782.0686
	+SHAKE stats (type/ave/delta) on step 1065000
	+ 2 1.08997 2.44085e-06
	+ 4 0.94497 0
	+ 5 0.999976 1.01829e-05
	+ 6 109.47 0.000910404
	+---------------- Step 1065000 ----- CPU = 3561.6927 (sec) ----------------
	+TotEng = -3362.1703 KinEng = 663.6927 Temp = 306.4062
	+PotEng = -4025.8630 E_bond = 0.7454 E_angle = 4.6698
	+E_dihed = 2.3126 E_impro = 0.0000 E_vdwl = 836.7001
	+E_coul = 14650.6348 E_long = -19520.9258 Press = 1358.0191
	+Volume = 10970.5863
	+SHAKE stats (type/ave/delta) on step 1070000
	+ 2 1.09021 4.54347e-06
	+ 4 0.945179 0
	+ 5 1.00019 1.47392e-05
	+ 6 109.47 0.00106416
	+---------------- Step 1070000 ----- CPU = 3578.6747 (sec) ----------------
	+TotEng = -3353.9716 KinEng = 655.0782 Temp = 302.4291
	+PotEng = -4009.0499 E_bond = 0.0775 E_angle = 4.0392
	+E_dihed = 0.5474 E_impro = 0.0000 E_vdwl = 820.6281
	+E_coul = 14689.5257 E_long = -19523.8678 Press = 1265.5476
	+Volume = 10870.8990
	+SHAKE stats (type/ave/delta) on step 1075000
	+ 2 1.09007 1.22088e-07
	+ 4 0.945059 0
	+ 5 1.00006 4.16374e-06
	+ 6 109.47 0.000363854
	+---------------- Step 1075000 ----- CPU = 3595.2990 (sec) ----------------
	+TotEng = -3370.5180 KinEng = 636.8734 Temp = 294.0245
	+PotEng = -4007.3914 E_bond = 0.8454 E_angle = 3.4771
	+E_dihed = 0.3834 E_impro = 0.0000 E_vdwl = 748.7550
	+E_coul = 14764.4846 E_long = -19525.3370 Press = -3.6569
	+Volume = 10770.8368
	+SHAKE stats (type/ave/delta) on step 1080000
	+ 2 1.09005 1.84602e-06
	+ 4 0.945039 0
	+ 5 1.00004 4.03631e-06
	+ 6 109.47 0.000452812
	+---------------- Step 1080000 ----- CPU = 3611.8915 (sec) ----------------
	+TotEng = -3411.4353 KinEng = 664.1013 Temp = 306.5948
	+PotEng = -4075.5366 E_bond = 0.1564 E_angle = 2.4868
	+E_dihed = 0.0771 E_impro = 0.0000 E_vdwl = 744.8894
	+E_coul = 14699.8593 E_long = -19523.0056 Press = -717.9998
	+Volume = 10936.6727
	+SHAKE stats (type/ave/delta) on step 1085000
	+ 2 1.08994 1.99746e-06
	+ 4 0.94495 0
	+ 5 0.999948 5.1267e-06
	+ 6 109.47 0.000534221
	+---------------- Step 1085000 ----- CPU = 3628.4136 (sec) ----------------
	+TotEng = -3407.9067 KinEng = 628.1334 Temp = 289.9895
	+PotEng = -4036.0400 E_bond = 1.7512 E_angle = 5.2693
	+E_dihed = 0.1399 E_impro = 0.0000 E_vdwl = 737.7778
	+E_coul = 14744.0619 E_long = -19525.0403 Press = -928.6973
	+Volume = 11113.9154
	+SHAKE stats (type/ave/delta) on step 1090000
	+ 2 1.09004 1.09389e-07
	+ 4 0.945032 0
	+ 5 1.00004 4.71993e-06
	+ 6 109.47 0.000385644
	+---------------- Step 1090000 ----- CPU = 3644.8244 (sec) ----------------
	+TotEng = -3359.9355 KinEng = 649.6762 Temp = 299.9352
	+PotEng = -4009.6117 E_bond = 0.6470 E_angle = 1.7693
	+E_dihed = 0.4077 E_impro = 0.0000 E_vdwl = 726.8899
	+E_coul = 14783.8351 E_long = -19523.1606 Press = -1032.0813
	+Volume = 11058.0274
	+SHAKE stats (type/ave/delta) on step 1095000
	+ 2 1.09011 1.05272e-06
	+ 4 0.945095 0
	+ 5 1.0001 7.41993e-06
	+ 6 109.47 0.000595947
	+---------------- Step 1095000 ----- CPU = 3661.2963 (sec) ----------------
	+TotEng = -3360.2672 KinEng = 645.0979 Temp = 297.8215
	+PotEng = -4005.3651 E_bond = 0.6765 E_angle = 2.8551
	+E_dihed = 1.1523 E_impro = 0.0000 E_vdwl = 756.9637
	+E_coul = 14755.9489 E_long = -19522.9616 Press = 212.5139
	+Volume = 10814.8951
	+SHAKE stats (type/ave/delta) on step 1100000
	+ 2 1.09015 9.60795e-07
	+ 4 0.945128 0
	+ 5 1.00014 1.00661e-05
	+ 6 109.47 0.000859949
	+---------------- Step 1100000 ----- CPU = 3677.6927 (sec) ----------------
	+TotEng = -3421.4263 KinEng = 620.4160 Temp = 286.4267
	+PotEng = -4041.8422 E_bond = 0.8236 E_angle = 1.7683
	+E_dihed = 0.4642 E_impro = 0.0000 E_vdwl = 739.9825
	+E_coul = 14740.6369 E_long = -19525.5177 Press = -765.4208
	+Volume = 11020.4243
	+SHAKE stats (type/ave/delta) on step 1105000
	+ 2 1.09017 8.81341e-07
	+ 4 0.945146 0
	+ 5 1.00016 7.17078e-06
	+ 6 109.47 0.00059813
	+---------------- Step 1105000 ----- CPU = 3694.3674 (sec) ----------------
	+TotEng = -3417.7116 KinEng = 645.6801 Temp = 298.0903
	+PotEng = -4063.3917 E_bond = 0.0800 E_angle = 4.5605
	+E_dihed = 0.1916 E_impro = 0.0000 E_vdwl = 827.1166
	+E_coul = 14629.4474 E_long = -19524.7879 Press = 1281.4883
	+Volume = 10754.0974
	+SHAKE stats (type/ave/delta) on step 1110000
	+ 2 1.08993 8.52954e-07
	+ 4 0.944939 0
	+ 5 0.999936 5.1912e-06
	+ 6 109.47 0.000505847
	+---------------- Step 1110000 ----- CPU = 3710.7762 (sec) ----------------
	+TotEng = -3417.4796 KinEng = 659.2545 Temp = 304.3572
	+PotEng = -4076.7341 E_bond = 0.1612 E_angle = 2.1875
	+E_dihed = 1.0976 E_impro = 0.0000 E_vdwl = 829.1904
	+E_coul = 14617.4785 E_long = -19526.8493 Press = 1011.8701
	+Volume = 10902.8054
	+SHAKE stats (type/ave/delta) on step 1115000
	+ 2 1.09 2.61116e-06
	+ 4 0.944999 0
	+ 5 1 6.21941e-06
	+ 6 109.47 0.000602474
	+---------------- Step 1115000 ----- CPU = 3726.8416 (sec) ----------------
	+TotEng = -3403.0641 KinEng = 643.2728 Temp = 296.9790
	+PotEng = -4046.3370 E_bond = 0.0305 E_angle = 0.9890
	+E_dihed = 0.0482 E_impro = 0.0000 E_vdwl = 780.0950
	+E_coul = 14697.1673 E_long = -19524.6670 Press = 134.4408
	+Volume = 10960.3891
	+SHAKE stats (type/ave/delta) on step 1120000
	+ 2 1.09015 1.37766e-06
	+ 4 0.945129 0
	+ 5 1.00014 1.09699e-05
	+ 6 109.47 0.000946912
	+---------------- Step 1120000 ----- CPU = 3742.9833 (sec) ----------------
	+TotEng = -3345.8560 KinEng = 648.6672 Temp = 299.4693
	+PotEng = -3994.5232 E_bond = 0.3345 E_angle = 3.9107
	+E_dihed = 0.0159 E_impro = 0.0000 E_vdwl = 753.0092
	+E_coul = 14771.9709 E_long = -19523.7644 Press = 82.9457
	+Volume = 10935.2445
	+SHAKE stats (type/ave/delta) on step 1125000
	+ 2 1.09009 3.1776e-07
	+ 4 0.945081 0
	+ 5 1.00009 4.85195e-06
	+ 6 109.47 0.000422418
	+---------------- Step 1125000 ----- CPU = 3759.1323 (sec) ----------------
	+TotEng = -3347.5456 KinEng = 655.2565 Temp = 302.5114
	+PotEng = -4002.8021 E_bond = 0.2165 E_angle = 2.7227
	+E_dihed = 0.1174 E_impro = 0.0000 E_vdwl = 746.8605
	+E_coul = 14769.6161 E_long = -19522.3353 Press = -656.6968
	+Volume = 11319.2121
	+SHAKE stats (type/ave/delta) on step 1130000
	+ 2 1.09001 1.2166e-06
	+ 4 0.945008 0
	+ 5 1.00001 9.93435e-06
	+ 6 109.47 0.000960865
	+---------------- Step 1130000 ----- CPU = 3773.6464 (sec) ----------------
	+TotEng = -3317.9947 KinEng = 683.7072 Temp = 315.6462
	+PotEng = -4001.7020 E_bond = 0.1041 E_angle = 2.4532
	+E_dihed = 0.5045 E_impro = 0.0000 E_vdwl = 767.7836
	+E_coul = 14750.5757 E_long = -19523.1230 Press = 233.6592
	+Volume = 10990.4343
	+SHAKE stats (type/ave/delta) on step 1135000
	+ 2 1.0899 1.55534e-06
	+ 4 0.944911 0
	+ 5 0.999907 7.4891e-06
	+ 6 109.47 0.000965492
	+---------------- Step 1135000 ----- CPU = 3788.5856 (sec) ----------------
	+TotEng = -3278.9889 KinEng = 689.6615 Temp = 318.3951
	+PotEng = -3968.6504 E_bond = 0.8713 E_angle = 1.5618
	+E_dihed = 0.8980 E_impro = 0.0000 E_vdwl = 744.2355
	+E_coul = 14807.5968 E_long = -19523.8138 Press = -90.6912
	+Volume = 11188.5728
	+SHAKE stats (type/ave/delta) on step 1140000
	+ 2 1.09001 7.89211e-07
	+ 4 0.94501 0
	+ 5 1.00001 7.87719e-06
	+ 6 109.47 0.000709081
	+---------------- Step 1140000 ----- CPU = 3803.4972 (sec) ----------------
	+TotEng = -3376.6841 KinEng = 658.3397 Temp = 303.9349
	+PotEng = -4035.0238 E_bond = 0.5197 E_angle = 1.9383
	+E_dihed = 1.7520 E_impro = 0.0000 E_vdwl = 755.7191
	+E_coul = 14732.2802 E_long = -19527.2331 Press = -626.7310
	+Volume = 11335.3883
	+SHAKE stats (type/ave/delta) on step 1145000
	+ 2 1.09001 2.31218e-06
	+ 4 0.945011 0
	+ 5 1.00001 9.91219e-06
	+ 6 109.47 0.000744213
	+---------------- Step 1145000 ----- CPU = 3818.6372 (sec) ----------------
	+TotEng = -3369.6232 KinEng = 659.4521 Temp = 304.4484
	+PotEng = -4029.0753 E_bond = 0.0864 E_angle = 3.4773
	+E_dihed = 0.0931 E_impro = 0.0000 E_vdwl = 736.7010
	+E_coul = 14754.1339 E_long = -19523.5670 Press = -705.7880
	+Volume = 11145.8573
	+SHAKE stats (type/ave/delta) on step 1150000
	+ 2 1.09012 5.95695e-07
	+ 4 0.945106 0
	+ 5 1.00011 4.59104e-06
	+ 6 109.47 0.000453891
	+---------------- Step 1150000 ----- CPU = 3833.8689 (sec) ----------------
	+TotEng = -3402.3865 KinEng = 643.0995 Temp = 296.8989
	+PotEng = -4045.4861 E_bond = 0.3145 E_angle = 4.2090
	+E_dihed = 0.2101 E_impro = 0.0000 E_vdwl = 745.4433
	+E_coul = 14728.4950 E_long = -19524.1579 Press = -512.2855
	+Volume = 10862.5251
	+SHAKE stats (type/ave/delta) on step 1155000
	+ 2 1.09006 1.99516e-06
	+ 4 0.945054 0
	+ 5 1.00006 6.82667e-06
	+ 6 109.47 0.000631343
	+---------------- Step 1155000 ----- CPU = 3850.6738 (sec) ----------------
	+TotEng = -3362.0023 KinEng = 667.5919 Temp = 308.2063
	+PotEng = -4029.5942 E_bond = 0.8336 E_angle = 2.2560
	+E_dihed = 0.5763 E_impro = 0.0000 E_vdwl = 716.7467
	+E_coul = 14773.8438 E_long = -19523.8506 Press = -827.0709
	+Volume = 10886.4316
	+SHAKE stats (type/ave/delta) on step 1160000
	+ 2 1.08997 2.27911e-07
	+ 4 0.944977 0
	+ 5 0.999977 5.19428e-06
	+ 6 109.47 0.000375749
	+---------------- Step 1160000 ----- CPU = 3868.0002 (sec) ----------------
	+TotEng = -3394.9746 KinEng = 665.1052 Temp = 307.0583
	+PotEng = -4060.0797 E_bond = 0.7784 E_angle = 3.2608
	+E_dihed = 0.1957 E_impro = 0.0000 E_vdwl = 775.2830
	+E_coul = 14685.1739 E_long = -19524.7715 Press = -436.7963
	+Volume = 11127.0798
	+SHAKE stats (type/ave/delta) on step 1165000
	+ 2 1.09013 3.88519e-06
	+ 4 0.945114 0
	+ 5 1.00012 1.0571e-05
	+ 6 109.47 0.00103742
	+---------------- Step 1165000 ----- CPU = 3885.4376 (sec) ----------------
	+TotEng = -3353.9048 KinEng = 664.3244 Temp = 306.6978
	+PotEng = -4018.2292 E_bond = 0.1325 E_angle = 1.5694
	+E_dihed = 1.3635 E_impro = 0.0000 E_vdwl = 779.4191
	+E_coul = 14723.1888 E_long = -19523.9025 Press = 270.0670
	+Volume = 10945.6937
	+SHAKE stats (type/ave/delta) on step 1170000
	+ 2 1.09005 3.8644e-07
	+ 4 0.945042 0
	+ 5 1.00004 4.62041e-06
	+ 6 109.47 0.000431258
	+---------------- Step 1170000 ----- CPU = 3902.8129 (sec) ----------------
	+TotEng = -3351.1922 KinEng = 647.7170 Temp = 299.0307
	+PotEng = -3998.9092 E_bond = 1.2157 E_angle = 2.8447
	+E_dihed = 0.4480 E_impro = 0.0000 E_vdwl = 793.8338
	+E_coul = 14726.1766 E_long = -19523.4280 Press = 1202.8579
	+Volume = 10832.0432
	+SHAKE stats (type/ave/delta) on step 1175000
	+ 2 1.08993 6.85517e-08
	+ 4 0.944937 0
	+ 5 0.999935 4.32741e-06
	+ 6 109.47 0.000393249
	+---------------- Step 1175000 ----- CPU = 3919.7021 (sec) ----------------
	+TotEng = -3338.5948 KinEng = 644.4915 Temp = 297.5415
	+PotEng = -3983.0862 E_bond = 0.1460 E_angle = 3.4820
	+E_dihed = 2.2367 E_impro = 0.0000 E_vdwl = 769.8728
	+E_coul = 14765.5052 E_long = -19524.3289 Press = 189.9822
	+Volume = 11129.9930
	+SHAKE stats (type/ave/delta) on step 1180000
	+ 2 1.09007 3.85074e-06
	+ 4 0.945058 0
	+ 5 1.00006 8.18303e-06
	+ 6 109.47 0.000905731
	+---------------- Step 1180000 ----- CPU = 3936.6338 (sec) ----------------
	+TotEng = -3440.3838 KinEng = 617.0614 Temp = 284.8779
	+PotEng = -4057.4451 E_bond = 0.0156 E_angle = 2.6014
	+E_dihed = 1.1745 E_impro = 0.0000 E_vdwl = 768.5778
	+E_coul = 14694.5487 E_long = -19524.3629 Press = -508.2528
	+Volume = 11152.3109
	+SHAKE stats (type/ave/delta) on step 1185000
	+ 2 1.08975 3.05759e-07
	+ 4 0.944783 0
	+ 5 0.999771 5.22351e-06
	+ 6 109.47 0.000449342
	+---------------- Step 1185000 ----- CPU = 3953.3810 (sec) ----------------
	+TotEng = -3434.4232 KinEng = 643.0579 Temp = 296.8797
	+PotEng = -4077.4811 E_bond = 0.5322 E_angle = 3.0963
	+E_dihed = 0.7799 E_impro = 0.0000 E_vdwl = 806.4463
	+E_coul = 14635.9017 E_long = -19524.2375 Press = 523.7623
	+Volume = 10842.4295
	+SHAKE stats (type/ave/delta) on step 1190000
	+ 2 1.08996 1.35018e-07
	+ 4 0.944969 0
	+ 5 0.999968 3.88259e-06
	+ 6 109.47 0.00035344
	+---------------- Step 1190000 ----- CPU = 3969.9602 (sec) ----------------
	+TotEng = -3352.7426 KinEng = 640.3305 Temp = 295.6206
	+PotEng = -3993.0731 E_bond = 1.3545 E_angle = 3.0150
	+E_dihed = 0.2696 E_impro = 0.0000 E_vdwl = 755.1235
	+E_coul = 14768.3223 E_long = -19521.1581 Press = -32.5688
	+Volume = 10830.6377
	+SHAKE stats (type/ave/delta) on step 1195000
	+ 2 1.09006 1.2336e-06
	+ 4 0.945054 0
	+ 5 1.00006 5.83057e-06
	+ 6 109.47 0.000598144
	+---------------- Step 1195000 ----- CPU = 3987.1232 (sec) ----------------
	+TotEng = -3374.4941 KinEng = 645.5365 Temp = 298.0240
	+PotEng = -4020.0306 E_bond = 0.1162 E_angle = 3.1464
	+E_dihed = 1.9957 E_impro = 0.0000 E_vdwl = 859.3429
	+E_coul = 14637.4732 E_long = -19522.1050 Press = 1840.6059
	+Volume = 10955.5015
	+SHAKE stats (type/ave/delta) on step 1200000
	+ 2 1.09005 1.55661e-06
	+ 4 0.945047 0
	+ 5 1.00005 7.80357e-06
	+ 6 109.47 0.000830719
	+---------------- Step 1200000 ----- CPU = 4004.2648 (sec) ----------------
	+TotEng = -3432.7880 KinEng = 615.7996 Temp = 284.2954
	+PotEng = -4048.5877 E_bond = 0.0331 E_angle = 4.1294
	+E_dihed = 1.3062 E_impro = 0.0000 E_vdwl = 795.6827
	+E_coul = 14675.0404 E_long = -19524.7794 Press = 246.8172
	+Volume = 11011.1431
	+SHAKE stats (type/ave/delta) on step 1205000
	+ 2 1.08991 1.90617e-06
	+ 4 0.944921 0
	+ 5 0.999916 7.52115e-06
	+ 6 109.47 0.00054864
	+---------------- Step 1205000 ----- CPU = 4021.1778 (sec) ----------------
	+TotEng = -3428.4699 KinEng = 638.2607 Temp = 294.6650
	+PotEng = -4066.7306 E_bond = 0.0328 E_angle = 3.5389
	+E_dihed = 0.3174 E_impro = 0.0000 E_vdwl = 815.5641
	+E_coul = 14639.0603 E_long = -19525.2441 Press = 725.0779
	+Volume = 10821.1486
	+SHAKE stats (type/ave/delta) on step 1210000
	+ 2 1.08992 3.90509e-06
	+ 4 0.944933 0
	+ 5 0.999931 1.41585e-05
	+ 6 109.47 0.00114954
	+---------------- Step 1210000 ----- CPU = 4038.3378 (sec) ----------------
	+TotEng = -3366.9977 KinEng = 680.7991 Temp = 314.3037
	+PotEng = -4047.7968 E_bond = 3.1787 E_angle = 2.8881
	+E_dihed = 0.6284 E_impro = 0.0000 E_vdwl = 804.0782
	+E_coul = 14669.4564 E_long = -19528.0267 Press = 664.5450
	+Volume = 10872.0865
	+SHAKE stats (type/ave/delta) on step 1215000
	+ 2 1.0901 9.34809e-07
	+ 4 0.945083 0
	+ 5 1.00009 8.55721e-06
	+ 6 109.47 0.000978487
	+---------------- Step 1215000 ----- CPU = 4055.4015 (sec) ----------------
	+TotEng = -3413.1750 KinEng = 631.8620 Temp = 291.7109
	+PotEng = -4045.0370 E_bond = 0.1899 E_angle = 3.9574
	+E_dihed = 0.5934 E_impro = 0.0000 E_vdwl = 743.9580
	+E_coul = 14732.6945 E_long = -19526.4303 Press = -1056.0550
	+Volume = 11187.1426
	+SHAKE stats (type/ave/delta) on step 1220000
	+ 2 1.08998 2.22955e-07
	+ 4 0.944983 0
	+ 5 0.999983 4.06522e-06
	+ 6 109.47 0.000394718
	+---------------- Step 1220000 ----- CPU = 4072.2433 (sec) ----------------
	+TotEng = -3363.4336 KinEng = 636.7840 Temp = 293.9832
	+PotEng = -4000.2176 E_bond = 0.5144 E_angle = 2.2920
	+E_dihed = 1.4148 E_impro = 0.0000 E_vdwl = 772.9700
	+E_coul = 14744.3724 E_long = -19521.7812 Press = -3.0309
	+Volume = 11146.2365
	+SHAKE stats (type/ave/delta) on step 1225000
	+ 2 1.08992 2.28149e-06
	+ 4 0.944936 0
	+ 5 0.999931 8.10461e-06
	+ 6 109.47 0.000861011
	+---------------- Step 1225000 ----- CPU = 4089.0746 (sec) ----------------
	+TotEng = -3310.2750 KinEng = 632.8706 Temp = 292.1766
	+PotEng = -3943.1456 E_bond = 0.5021 E_angle = 4.2250
	+E_dihed = 0.4347 E_impro = 0.0000 E_vdwl = 709.6361
	+E_coul = 14863.5973 E_long = -19521.5408 Press = -832.7902
	+Volume = 11310.5194
	+SHAKE stats (type/ave/delta) on step 1230000
	+ 2 1.09012 9.77114e-07
	+ 4 0.945101 0
	+ 5 1.00011 5.4716e-06
	+ 6 109.47 0.000506292
	+---------------- Step 1230000 ----- CPU = 4105.6861 (sec) ----------------
	+TotEng = -3448.3081 KinEng = 614.3877 Temp = 283.6436
	+PotEng = -4062.6958 E_bond = 0.0962 E_angle = 2.9398
	+E_dihed = 0.6297 E_impro = 0.0000 E_vdwl = 753.2477
	+E_coul = 14704.5917 E_long = -19524.2008 Press = -540.8856
	+Volume = 10904.4334
	+SHAKE stats (type/ave/delta) on step 1235000
	+ 2 1.08987 4.4363e-08
	+ 4 0.944889 1.33227e-15
	+ 5 0.999883 3.51542e-06
	+ 6 109.47 0.00034192
	+---------------- Step 1235000 ----- CPU = 4122.5502 (sec) ----------------
	+TotEng = -3355.4063 KinEng = 626.7252 Temp = 289.3394
	+PotEng = -3982.1316 E_bond = 0.8245 E_angle = 4.2592
	+E_dihed = 0.4020 E_impro = 0.0000 E_vdwl = 723.4166
	+E_coul = 14812.9143 E_long = -19523.9483 Press = -787.8209
	+Volume = 11056.4205
	+SHAKE stats (type/ave/delta) on step 1240000
	+ 2 1.09004 1.62134e-06
	+ 4 0.945038 0
	+ 5 1.00004 7.50698e-06
	+ 6 109.47 0.00065819
	+---------------- Step 1240000 ----- CPU = 4139.2230 (sec) ----------------
	+TotEng = -3404.5529 KinEng = 643.9167 Temp = 297.2762
	+PotEng = -4048.4696 E_bond = 0.8233 E_angle = 1.5767
	+E_dihed = 1.4224 E_impro = 0.0000 E_vdwl = 778.4402
	+E_coul = 14692.2048 E_long = -19522.9370 Press = -368.7618
	+Volume = 11076.6397
	+SHAKE stats (type/ave/delta) on step 1245000
	+ 2 1.0901 1.18988e-06
	+ 4 0.945088 0
	+ 5 1.00009 7.06542e-06
	+ 6 109.47 0.000578272
	+---------------- Step 1245000 ----- CPU = 4156.9302 (sec) ----------------
	+TotEng = -3358.4374 KinEng = 668.4023 Temp = 308.5804
	+PotEng = -4026.8397 E_bond = 0.0349 E_angle = 2.6226
	+E_dihed = 2.0269 E_impro = 0.0000 E_vdwl = 779.7504
	+E_coul = 14711.6407 E_long = -19522.9153 Press = 269.0784
	+Volume = 11029.1468
	+SHAKE stats (type/ave/delta) on step 1250000
	+ 2 1.09001 4.08812e-07
	+ 4 0.945013 0
	+ 5 1.00001 4.83964e-06
	+ 6 109.47 0.000627478
	+---------------- Step 1250000 ----- CPU = 4173.8584 (sec) ----------------
	+TotEng = -3396.9100 KinEng = 616.4603 Temp = 284.6005
	+PotEng = -4013.3703 E_bond = 0.0871 E_angle = 3.2873
	+E_dihed = 0.4459 E_impro = 0.0000 E_vdwl = 738.0644
	+E_coul = 14769.3917 E_long = -19524.6467 Press = -462.7226
	+Volume = 10954.1448
	+SHAKE stats (type/ave/delta) on step 1255000
	+ 2 1.08996 3.18455e-06
	+ 4 0.944961 0
	+ 5 0.99996 7.76084e-06
	+ 6 109.47 0.000573823
	+---------------- Step 1255000 ----- CPU = 4189.6736 (sec) ----------------
	+TotEng = -3300.0040 KinEng = 681.8152 Temp = 314.7728
	+PotEng = -3981.8192 E_bond = 0.1994 E_angle = 0.8537
	+E_dihed = 0.3805 E_impro = 0.0000 E_vdwl = 735.6348
	+E_coul = 14804.1021 E_long = -19522.9898 Press = 83.8927
	+Volume = 10846.0186
	+SHAKE stats (type/ave/delta) on step 1260000
	+ 2 1.0901 1.7297e-07
	+ 4 0.945084 0
	+ 5 1.00009 4.39922e-06
	+ 6 109.47 0.000440403
	+---------------- Step 1260000 ----- CPU = 4205.1004 (sec) ----------------
	+TotEng = -3366.5969 KinEng = 670.7657 Temp = 309.6716
	+PotEng = -4037.3626 E_bond = 0.0650 E_angle = 2.5157
	+E_dihed = 0.3666 E_impro = 0.0000 E_vdwl = 770.0267
	+E_coul = 14713.4353 E_long = -19523.7719 Press = 17.2912
	+Volume = 11025.0905
	+SHAKE stats (type/ave/delta) on step 1265000
	+ 2 1.08988 4.30788e-07
	+ 4 0.944894 0
	+ 5 0.999889 4.31999e-06
	+ 6 109.47 0.000522542
	+---------------- Step 1265000 ----- CPU = 4220.8694 (sec) ----------------
	+TotEng = -3358.7946 KinEng = 646.7310 Temp = 298.5755
	+PotEng = -4005.5255 E_bond = 0.5896 E_angle = 3.9604
	+E_dihed = 0.3155 E_impro = 0.0000 E_vdwl = 766.8548
	+E_coul = 14748.3282 E_long = -19525.5741 Press = 31.0163
	+Volume = 11191.9174
	+SHAKE stats (type/ave/delta) on step 1270000
	+ 2 1.09008 1.05021e-06
	+ 4 0.945072 0
	+ 5 1.00008 4.92497e-06
	+ 6 109.47 0.000512309
	+---------------- Step 1270000 ----- CPU = 4236.8395 (sec) ----------------
	+TotEng = -3404.8662 KinEng = 603.2607 Temp = 278.5066
	+PotEng = -4008.1269 E_bond = 1.3177 E_angle = 3.2413
	+E_dihed = 0.1091 E_impro = 0.0000 E_vdwl = 713.3396
	+E_coul = 14798.3596 E_long = -19524.4943 Press = -762.6219
	+Volume = 10817.6026
	+SHAKE stats (type/ave/delta) on step 1275000
	+ 2 1.0901 4.18774e-07
	+ 4 0.945088 0
	+ 5 1.00009 4.20178e-06
	+ 6 109.47 0.000405846
	+---------------- Step 1275000 ----- CPU = 4252.0985 (sec) ----------------
	+TotEng = -3349.5121 KinEng = 671.5350 Temp = 310.0267
	+PotEng = -4021.0471 E_bond = 0.0409 E_angle = 2.7198
	+E_dihed = 1.0659 E_impro = 0.0000 E_vdwl = 722.2452
	+E_coul = 14777.3812 E_long = -19524.5001 Press = -782.5402
	+Volume = 10970.1084
	+SHAKE stats (type/ave/delta) on step 1280000
	+ 2 1.09002 1.92913e-07
	+ 4 0.945013 0
	+ 5 1.00001 6.00802e-06
	+ 6 109.47 0.000487247
	+---------------- Step 1280000 ----- CPU = 4269.3413 (sec) ----------------
	+TotEng = -3370.9088 KinEng = 636.7982 Temp = 293.9898
	+PotEng = -4007.7070 E_bond = 0.2342 E_angle = 1.8030
	+E_dihed = 1.3353 E_impro = 0.0000 E_vdwl = 769.9800
	+E_coul = 14742.1660 E_long = -19523.2256 Press = 39.5798
	+Volume = 11071.8725
	+SHAKE stats (type/ave/delta) on step 1285000
	+ 2 1.08999 8.68274e-07
	+ 4 0.94499 0
	+ 5 0.99999 6.60066e-06
	+ 6 109.47 0.000492576
	+---------------- Step 1285000 ----- CPU = 4286.3242 (sec) ----------------
	+TotEng = -3372.3959 KinEng = 601.3654 Temp = 277.6316
	+PotEng = -3973.7613 E_bond = 0.4417 E_angle = 3.0061
	+E_dihed = 1.3510 E_impro = 0.0000 E_vdwl = 747.5010
	+E_coul = 14800.6466 E_long = -19526.7078 Press = 37.8027
	+Volume = 10898.9260
	+SHAKE stats (type/ave/delta) on step 1290000
	+ 2 1.09008 1.29895e-06
	+ 4 0.945066 0
	+ 5 1.00007 9.17541e-06
	+ 6 109.47 0.000679462
	+---------------- Step 1290000 ----- CPU = 4303.1605 (sec) ----------------
	+TotEng = -3401.3438 KinEng = 652.9587 Temp = 301.4506
	+PotEng = -4054.3025 E_bond = 0.2086 E_angle = 1.0594
	+E_dihed = 1.4038 E_impro = 0.0000 E_vdwl = 839.6515
	+E_coul = 14624.9719 E_long = -19521.5977 Press = 1193.6775
	+Volume = 11030.3710
	+SHAKE stats (type/ave/delta) on step 1295000
	+ 2 1.0899 2.19594e-06
	+ 4 0.944914 0
	+ 5 0.999909 6.34776e-06
	+ 6 109.47 0.00057944
	+---------------- Step 1295000 ----- CPU = 4320.2636 (sec) ----------------
	+TotEng = -3409.5114 KinEng = 631.5804 Temp = 291.5809
	+PotEng = -4041.0918 E_bond = 0.0983 E_angle = 2.4228
	+E_dihed = 0.6114 E_impro = 0.0000 E_vdwl = 821.8726
	+E_coul = 14657.7191 E_long = -19523.8161 Press = 677.7524
	+Volume = 11161.5110
	+SHAKE stats (type/ave/delta) on step 1300000
	+ 2 1.08987 2.92274e-08
	+ 4 0.944886 0
	+ 5 0.999881 3.59305e-06
	+ 6 109.47 0.000388752
	+---------------- Step 1300000 ----- CPU = 4337.3004 (sec) ----------------
	+TotEng = -3388.2119 KinEng = 663.7957 Temp = 306.4537
	+PotEng = -4052.0077 E_bond = 0.7724 E_angle = 1.8747
	+E_dihed = 0.1514 E_impro = 0.0000 E_vdwl = 702.5228
	+E_coul = 14768.8225 E_long = -19526.1515 Press = -1495.3392
	+Volume = 11105.7317
	+SHAKE stats (type/ave/delta) on step 1305000
	+ 2 1.09004 1.44458e-06
	+ 4 0.945035 0
	+ 5 1.00004 9.11316e-06
	+ 6 109.47 0.000956039
	+---------------- Step 1305000 ----- CPU = 4354.3805 (sec) ----------------
	+TotEng = -3374.2736 KinEng = 677.4380 Temp = 312.7519
	+PotEng = -4051.7115 E_bond = 0.0053 E_angle = 3.1638
	+E_dihed = 0.0552 E_impro = 0.0000 E_vdwl = 825.0973
	+E_coul = 14646.0044 E_long = -19526.0375 Press = 1263.3179
	+Volume = 10840.2249
	+SHAKE stats (type/ave/delta) on step 1310000
	+ 2 1.09 7.58293e-07
	+ 4 0.945002 0
	+ 5 1 6.791e-06
	+ 6 109.47 0.000593519
	+---------------- Step 1310000 ----- CPU = 4370.9939 (sec) ----------------
	+TotEng = -3358.5108 KinEng = 645.3641 Temp = 297.9444
	+PotEng = -4003.8749 E_bond = 0.2219 E_angle = 3.2818
	+E_dihed = 0.5688 E_impro = 0.0000 E_vdwl = 797.3032
	+E_coul = 14718.4346 E_long = -19523.6851 Press = 1142.1313
	+Volume = 10805.3630
	+SHAKE stats (type/ave/delta) on step 1315000
	+ 2 1.09016 8.899e-08
	+ 4 0.945135 0
	+ 5 1.00014 4.84576e-06
	+ 6 109.47 0.000392312
	+---------------- Step 1315000 ----- CPU = 4387.9602 (sec) ----------------
	+TotEng = -3389.0775 KinEng = 655.0895 Temp = 302.4343
	+PotEng = -4044.1670 E_bond = 0.0556 E_angle = 3.2950
	+E_dihed = 1.3327 E_impro = 0.0000 E_vdwl = 785.9210
	+E_coul = 14689.7059 E_long = -19524.4772 Press = 202.7210
	+Volume = 10894.5020
	+SHAKE stats (type/ave/delta) on step 1320000
	+ 2 1.09 1.97156e-07
	+ 4 0.945004 0
	+ 5 1.00001 4.33459e-06
	+ 6 109.47 0.00035969
	+---------------- Step 1320000 ----- CPU = 4405.1330 (sec) ----------------
	+TotEng = -3396.5958 KinEng = 628.2032 Temp = 290.0218
	+PotEng = -4024.7991 E_bond = 0.0122 E_angle = 1.2455
	+E_dihed = 0.1500 E_impro = 0.0000 E_vdwl = 774.2510
	+E_coul = 14723.3027 E_long = -19523.7605 Press = -62.1255
	+Volume = 10956.6996
	+SHAKE stats (type/ave/delta) on step 1325000
	+ 2 1.08992 3.81649e-07
	+ 4 0.944934 0
	+ 5 0.999931 3.95944e-06
	+ 6 109.47 0.000436194
	+---------------- Step 1325000 ----- CPU = 4422.1562 (sec) ----------------
	+TotEng = -3409.8751 KinEng = 643.9679 Temp = 297.2998
	+PotEng = -4053.8430 E_bond = 0.0654 E_angle = 3.4542
	+E_dihed = 1.1140 E_impro = 0.0000 E_vdwl = 798.6754
	+E_coul = 14667.4979 E_long = -19524.6498 Press = 600.3952
	+Volume = 10828.6717
	+SHAKE stats (type/ave/delta) on step 1330000
	+ 2 1.08987 3.09042e-07
	+ 4 0.944888 0
	+ 5 0.999882 5.49447e-06
	+ 6 109.47 0.000438491
	+---------------- Step 1330000 ----- CPU = 4439.0890 (sec) ----------------
	+TotEng = -3394.9435 KinEng = 648.6166 Temp = 299.4460
	+PotEng = -4043.5601 E_bond = 0.2427 E_angle = 3.8453
	+E_dihed = 0.3357 E_impro = 0.0000 E_vdwl = 773.1061
	+E_coul = 14704.2935 E_long = -19525.3834 Press = 26.1081
	+Volume = 11010.8100
	+SHAKE stats (type/ave/delta) on step 1335000
	+ 2 1.08997 4.35631e-07
	+ 4 0.944975 0
	+ 5 0.999975 8.87548e-06
	+ 6 109.47 0.000752162
	+---------------- Step 1335000 ----- CPU = 4455.7106 (sec) ----------------
	+TotEng = -3385.1159 KinEng = 662.5788 Temp = 305.8919
	+PotEng = -4047.6947 E_bond = 0.0249 E_angle = 1.3358
	+E_dihed = 0.1530 E_impro = 0.0000 E_vdwl = 818.4754
	+E_coul = 14657.9894 E_long = -19525.6732 Press = 678.5986
	+Volume = 11107.9052
	+SHAKE stats (type/ave/delta) on step 1340000
	+ 2 1.09005 3.75217e-07
	+ 4 0.94504 0
	+ 5 1.00004 6.70945e-06
	+ 6 109.47 0.000497285
	+---------------- Step 1340000 ----- CPU = 4472.7382 (sec) ----------------
	+TotEng = -3373.1718 KinEng = 625.0280 Temp = 288.5559
	+PotEng = -3998.1998 E_bond = 0.2068 E_angle = 2.6163
	+E_dihed = 0.9711 E_impro = 0.0000 E_vdwl = 732.2858
	+E_coul = 14788.5478 E_long = -19522.8277 Press = -781.7386
	+Volume = 11092.8430
	+SHAKE stats (type/ave/delta) on step 1345000
	+ 2 1.08994 2.14471e-06
	+ 4 0.944951 0
	+ 5 0.99995 1.18852e-05
	+ 6 109.47 0.000903288
	+---------------- Step 1345000 ----- CPU = 4490.2295 (sec) ----------------
	+TotEng = -3392.4963 KinEng = 659.8885 Temp = 304.6499
	+PotEng = -4052.3848 E_bond = 0.2884 E_angle = 1.7768
	+E_dihed = 1.1153 E_impro = 0.0000 E_vdwl = 760.4937
	+E_coul = 14708.8691 E_long = -19524.9281 Press = 6.1259
	+Volume = 10874.9385
	+SHAKE stats (type/ave/delta) on step 1350000
	+ 2 1.09006 2.14158e-07
	+ 4 0.945051 0
	+ 5 1.00006 5.47193e-06
	+ 6 109.47 0.00048341
	+---------------- Step 1350000 ----- CPU = 4508.0957 (sec) ----------------
	+TotEng = -3324.3880 KinEng = 676.6744 Temp = 312.3994
	+PotEng = -4001.0625 E_bond = 0.3416 E_angle = 3.2621
	+E_dihed = 2.0130 E_impro = 0.0000 E_vdwl = 766.6475
	+E_coul = 14752.0150 E_long = -19525.3418 Press = 354.7391
	+Volume = 10986.8841
	+SHAKE stats (type/ave/delta) on step 1355000
	+ 2 1.09004 5.07508e-07
	+ 4 0.945033 0
	+ 5 1.00004 6.68179e-06
	+ 6 109.47 0.000505901
	+---------------- Step 1355000 ----- CPU = 4525.4123 (sec) ----------------
	+TotEng = -3425.7828 KinEng = 640.4597 Temp = 295.6802
	+PotEng = -4066.2424 E_bond = 0.3771 E_angle = 4.7012
	+E_dihed = 0.9286 E_impro = 0.0000 E_vdwl = 784.4393
	+E_coul = 14668.4489 E_long = -19525.1375 Press = 60.9959
	+Volume = 10914.4476
	+SHAKE stats (type/ave/delta) on step 1360000
	+ 2 1.09005 3.72105e-07
	+ 4 0.945045 1.55431e-15
	+ 5 1.00005 4.30472e-06
	+ 6 109.47 0.000471234
	+---------------- Step 1360000 ----- CPU = 4542.7691 (sec) ----------------
	+TotEng = -3375.1432 KinEng = 624.2282 Temp = 288.1866
	+PotEng = -3999.3714 E_bond = 0.4632 E_angle = 2.4394
	+E_dihed = 0.8092 E_impro = 0.0000 E_vdwl = 758.1828
	+E_coul = 14762.4586 E_long = -19523.7246 Press = 220.0010
	+Volume = 10840.4386
	+SHAKE stats (type/ave/delta) on step 1365000
	+ 2 1.08991 2.48592e-08
	+ 4 0.944923 0
	+ 5 0.999919 3.76875e-06
	+ 6 109.47 0.000368054
	+---------------- Step 1365000 ----- CPU = 4559.6532 (sec) ----------------
	+TotEng = -3390.0966 KinEng = 638.4445 Temp = 294.7499
	+PotEng = -4028.5411 E_bond = 0.2335 E_angle = 2.8228
	+E_dihed = 0.2555 E_impro = 0.0000 E_vdwl = 721.5508
	+E_coul = 14769.2887 E_long = -19522.6922 Press = -1251.4196
	+Volume = 11165.7429
	+SHAKE stats (type/ave/delta) on step 1370000
	+ 2 1.09001 3.39557e-06
	+ 4 0.945007 0
	+ 5 1.00001 1.17028e-05
	+ 6 109.47 0.00117554
	+---------------- Step 1370000 ----- CPU = 4576.6546 (sec) ----------------
	+TotEng = -3420.6295 KinEng = 642.6974 Temp = 296.7133
	+PotEng = -4063.3269 E_bond = 0.6258 E_angle = 2.4262
	+E_dihed = 0.7189 E_impro = 0.0000 E_vdwl = 787.6060
	+E_coul = 14670.7554 E_long = -19525.4592 Press = -220.2636
	+Volume = 10956.9468
	+SHAKE stats (type/ave/delta) on step 1375000
	+ 2 1.08991 3.25416e-06
	+ 4 0.94492 0
	+ 5 0.999916 1.20094e-05
	+ 6 109.47 0.00102788
	+---------------- Step 1375000 ----- CPU = 4593.9191 (sec) ----------------
	+TotEng = -3400.3885 KinEng = 644.8817 Temp = 297.7217
	+PotEng = -4045.2703 E_bond = 0.4451 E_angle = 1.3267
	+E_dihed = 0.4456 E_impro = 0.0000 E_vdwl = 779.3241
	+E_coul = 14699.0513 E_long = -19525.8630 Press = 301.3961
	+Volume = 10749.7449
	+SHAKE stats (type/ave/delta) on step 1380000
	+ 2 1.09 1.64445e-06
	+ 4 0.944998 0
	+ 5 0.999999 1.20416e-05
	+ 6 109.47 0.000889876
	+---------------- Step 1380000 ----- CPU = 4609.7559 (sec) ----------------
	+TotEng = -3360.1285 KinEng = 663.7787 Temp = 306.4459
	+PotEng = -4023.9072 E_bond = 0.3058 E_angle = 3.4502
	+E_dihed = 0.5401 E_impro = 0.0000 E_vdwl = 750.9643
	+E_coul = 14747.8573 E_long = -19527.0251 Press = -237.7572
	+Volume = 10899.9656
	+SHAKE stats (type/ave/delta) on step 1385000
	+ 2 1.09005 3.27207e-07
	+ 4 0.945041 0
	+ 5 1.00004 3.92462e-06
	+ 6 109.47 0.000415633
	+---------------- Step 1385000 ----- CPU = 4625.2963 (sec) ----------------
	+TotEng = -3416.8812 KinEng = 602.8244 Temp = 278.3052
	+PotEng = -4019.7055 E_bond = 1.6254 E_angle = 1.5316
	+E_dihed = 0.0645 E_impro = 0.0000 E_vdwl = 831.3295
	+E_coul = 14669.5776 E_long = -19523.8341 Press = 1094.1906
	+Volume = 10962.7219
	+SHAKE stats (type/ave/delta) on step 1390000
	+ 2 1.08986 5.80596e-07
	+ 4 0.94488 0
	+ 5 0.999875 7.85413e-06
	+ 6 109.47 0.000730982
	+---------------- Step 1390000 ----- CPU = 4640.9710 (sec) ----------------
	+TotEng = -3400.9652 KinEng = 639.4508 Temp = 295.2145
	+PotEng = -4040.4160 E_bond = 1.2215 E_angle = 3.1093
	+E_dihed = 0.3841 E_impro = 0.0000 E_vdwl = 762.7342
	+E_coul = 14717.1042 E_long = -19524.9693 Press = 62.5977
	+Volume = 10880.8133
	+SHAKE stats (type/ave/delta) on step 1395000
	+ 2 1.08996 2.7506e-06
	+ 4 0.944966 0
	+ 5 0.999965 8.41156e-06
	+ 6 109.47 0.00094845
	+---------------- Step 1395000 ----- CPU = 4656.5670 (sec) ----------------
	+TotEng = -3325.4631 KinEng = 657.2473 Temp = 303.4305
	+PotEng = -3982.7104 E_bond = 1.6928 E_angle = 3.5340
	+E_dihed = 0.3853 E_impro = 0.0000 E_vdwl = 724.0868
	+E_coul = 14812.2621 E_long = -19524.6715 Press = -474.9155
	+Volume = 11013.1475
	+SHAKE stats (type/ave/delta) on step 1400000
	+ 2 1.09001 5.2214e-06
	+ 4 0.945012 0
	+ 5 1.00001 1.04497e-05
	+ 6 109.47 0.00107383
	+---------------- Step 1400000 ----- CPU = 4672.3936 (sec) ----------------
	+TotEng = -3355.3051 KinEng = 633.0816 Temp = 292.2740
	+PotEng = -3988.3867 E_bond = 1.2555 E_angle = 4.3261
	+E_dihed = 0.3512 E_impro = 0.0000 E_vdwl = 726.6919
	+E_coul = 14803.6033 E_long = -19524.6148 Press = -612.5750
	+Volume = 11106.4078
	+SHAKE stats (type/ave/delta) on step 1405000
	+ 2 1.09008 1.11108e-06
	+ 4 0.945073 0
	+ 5 1.00008 4.61028e-06
	+ 6 109.47 0.00049374
	+---------------- Step 1405000 ----- CPU = 4689.8652 (sec) ----------------
	+TotEng = -3422.5056 KinEng = 643.9113 Temp = 297.2737
	+PotEng = -4066.4170 E_bond = 0.1601 E_angle = 3.4045
	+E_dihed = 0.1044 E_impro = 0.0000 E_vdwl = 736.4199
	+E_coul = 14718.8020 E_long = -19525.3079 Press = -854.2788
	+Volume = 10939.7927
	+SHAKE stats (type/ave/delta) on step 1410000
	+ 2 1.09002 1.23548e-06
	+ 4 0.945019 0
	+ 5 1.00002 1.26958e-05
	+ 6 109.47 0.0010397
	+---------------- Step 1410000 ----- CPU = 4706.8642 (sec) ----------------
	+TotEng = -3378.0358 KinEng = 648.1587 Temp = 299.2346
	+PotEng = -4026.1945 E_bond = 0.2518 E_angle = 2.6359
	+E_dihed = 0.4034 E_impro = 0.0000 E_vdwl = 761.3072
	+E_coul = 14732.4942 E_long = -19523.2871 Press = -58.7040
	+Volume = 11074.1753
	+SHAKE stats (type/ave/delta) on step 1415000
	+ 2 1.09001 1.0039e-07
	+ 4 0.945012 0
	+ 5 1.00001 3.46393e-06
	+ 6 109.47 0.000358513
	+---------------- Step 1415000 ----- CPU = 4723.9790 (sec) ----------------
	+TotEng = -3333.4819 KinEng = 646.8765 Temp = 298.6427
	+PotEng = -3980.3585 E_bond = 0.5555 E_angle = 5.2926
	+E_dihed = 0.2285 E_impro = 0.0000 E_vdwl = 715.5711
	+E_coul = 14822.6289 E_long = -19524.6350 Press = -538.5154
	+Volume = 11019.4324
	+SHAKE stats (type/ave/delta) on step 1420000
	+ 2 1.08997 7.05015e-07
	+ 4 0.944972 0
	+ 5 0.999973 6.21325e-06
	+ 6 109.47 0.000660283
	+---------------- Step 1420000 ----- CPU = 4741.0269 (sec) ----------------
	+TotEng = -3358.3918 KinEng = 659.5778 Temp = 304.5065
	+PotEng = -4017.9696 E_bond = 0.2407 E_angle = 2.5964
	+E_dihed = 1.1375 E_impro = 0.0000 E_vdwl = 782.2809
	+E_coul = 14720.6495 E_long = -19524.8746 Press = 272.4834
	+Volume = 11037.5752
	+SHAKE stats (type/ave/delta) on step 1425000
	+ 2 1.08995 6.38143e-07
	+ 4 0.944958 0
	+ 5 0.999956 5.00387e-06
	+ 6 109.47 0.000499962
	+---------------- Step 1425000 ----- CPU = 4758.1682 (sec) ----------------
	+TotEng = -3406.0673 KinEng = 645.6609 Temp = 298.0815
	+PotEng = -4051.7282 E_bond = 0.5005 E_angle = 2.9465
	+E_dihed = 0.4885 E_impro = 0.0000 E_vdwl = 729.5201
	+E_coul = 14743.1067 E_long = -19528.2907 Press = -766.9328
	+Volume = 10991.5170
	+SHAKE stats (type/ave/delta) on step 1430000
	+ 2 1.08987 7.59711e-07
	+ 4 0.944884 0
	+ 5 0.999878 4.12993e-06
	+ 6 109.47 0.000463537
	+---------------- Step 1430000 ----- CPU = 4775.4867 (sec) ----------------
	+TotEng = -3351.8676 KinEng = 638.8127 Temp = 294.9199
	+PotEng = -3990.6803 E_bond = 0.9694 E_angle = 3.9983
	+E_dihed = 0.2716 E_impro = 0.0000 E_vdwl = 781.0625
	+E_coul = 14748.5703 E_long = -19525.5524 Press = 297.6394
	+Volume = 10970.7291
	+SHAKE stats (type/ave/delta) on step 1435000
	+ 2 1.0901 1.17232e-06
	+ 4 0.945089 0
	+ 5 1.00009 1.34612e-05
	+ 6 109.47 0.00080659
	+---------------- Step 1435000 ----- CPU = 4792.7192 (sec) ----------------
	+TotEng = -3343.9711 KinEng = 654.7056 Temp = 302.2571
	+PotEng = -3998.6767 E_bond = 1.0140 E_angle = 2.6343
	+E_dihed = 0.1458 E_impro = 0.0000 E_vdwl = 749.6446
	+E_coul = 14770.7628 E_long = -19522.8781 Press = 43.9784
	+Volume = 10848.3888
	+SHAKE stats (type/ave/delta) on step 1440000
	+ 2 1.08982 1.6854e-07
	+ 4 0.94484 0
	+ 5 0.999832 3.832e-06
	+ 6 109.47 0.000392185
	+---------------- Step 1440000 ----- CPU = 4809.3135 (sec) ----------------
	+TotEng = -3356.4094 KinEng = 639.3754 Temp = 295.1796
	+PotEng = -3995.7848 E_bond = 0.1284 E_angle = 3.5266
	+E_dihed = 0.5434 E_impro = 0.0000 E_vdwl = 732.4788
	+E_coul = 14791.4299 E_long = -19523.8918 Press = -153.4761
	+Volume = 10789.1322
	+SHAKE stats (type/ave/delta) on step 1445000
	+ 2 1.08994 3.70833e-07
	+ 4 0.944946 0
	+ 5 0.999943 7.09523e-06
	+ 6 109.47 0.000526918
	+---------------- Step 1445000 ----- CPU = 4825.8692 (sec) ----------------
	+TotEng = -3367.0791 KinEng = 648.3472 Temp = 299.3216
	+PotEng = -4015.4263 E_bond = 0.6333 E_angle = 3.2564
	+E_dihed = 1.3244 E_impro = 0.0000 E_vdwl = 722.2539
	+E_coul = 14779.4334 E_long = -19522.3278 Press = -876.1929
	+Volume = 11113.4120
	+SHAKE stats (type/ave/delta) on step 1450000
	+ 2 1.08996 1.60063e-06
	+ 4 0.944962 0
	+ 5 0.99996 7.41796e-06
	+ 6 109.47 0.000838327
	+---------------- Step 1450000 ----- CPU = 4842.7497 (sec) ----------------
	+TotEng = -3370.6409 KinEng = 643.4919 Temp = 297.0801
	+PotEng = -4014.1328 E_bond = 0.0895 E_angle = 3.0994
	+E_dihed = 0.1034 E_impro = 0.0000 E_vdwl = 729.4593
	+E_coul = 14774.6392 E_long = -19521.5235 Press = -534.9700
	+Volume = 10963.6543
	+SHAKE stats (type/ave/delta) on step 1455000
	+ 2 1.09003 6.07673e-07
	+ 4 0.945022 0
	+ 5 1.00002 4.25384e-06
	+ 6 109.47 0.000435197
	+---------------- Step 1455000 ----- CPU = 4859.8795 (sec) ----------------
	+TotEng = -3394.6525 KinEng = 621.7449 Temp = 287.0402
	+PotEng = -4016.3974 E_bond = 0.0068 E_angle = 5.1685
	+E_dihed = 0.5590 E_impro = 0.0000 E_vdwl = 732.1989
	+E_coul = 14768.1469 E_long = -19522.4774 Press = -478.4633
	+Volume = 10765.8624
	+SHAKE stats (type/ave/delta) on step 1460000
	+ 2 1.09007 8.1327e-07
	+ 4 0.945058 0
	+ 5 1.00006 7.61415e-06
	+ 6 109.47 0.000721817
	+---------------- Step 1460000 ----- CPU = 4877.4114 (sec) ----------------
	+TotEng = -3322.4101 KinEng = 649.3925 Temp = 299.8042
	+PotEng = -3971.8026 E_bond = 1.4254 E_angle = 3.5418
	+E_dihed = 2.6750 E_impro = 0.0000 E_vdwl = 770.3438
	+E_coul = 14773.3526 E_long = -19523.1412 Press = 170.8126
	+Volume = 11005.0495
	+SHAKE stats (type/ave/delta) on step 1465000
	+ 2 1.08992 2.04409e-06
	+ 4 0.944927 0
	+ 5 0.999923 7.86999e-06
	+ 6 109.47 0.000684125
	+---------------- Step 1465000 ----- CPU = 4894.9333 (sec) ----------------
	+TotEng = -3383.6505 KinEng = 651.3009 Temp = 300.6853
	+PotEng = -4034.9514 E_bond = 1.1030 E_angle = 2.6562
	+E_dihed = 0.5246 E_impro = 0.0000 E_vdwl = 779.2603
	+E_coul = 14707.3314 E_long = -19525.8269 Press = -401.1807
	+Volume = 11350.9546
	+SHAKE stats (type/ave/delta) on step 1470000
	+ 2 1.09004 6.57081e-06
	+ 4 0.94504 0
	+ 5 1.00004 1.06818e-05
	+ 6 109.47 0.00106398
	+---------------- Step 1470000 ----- CPU = 4912.4527 (sec) ----------------
	+TotEng = -3409.3201 KinEng = 641.9119 Temp = 296.3506
	+PotEng = -4051.2320 E_bond = 0.3859 E_angle = 3.3893
	+E_dihed = 1.1550 E_impro = 0.0000 E_vdwl = 891.3808
	+E_coul = 14577.0992 E_long = -19524.6421 Press = 2251.9562
	+Volume = 10886.4966
	+SHAKE stats (type/ave/delta) on step 1475000
	+ 2 1.09007 5.28975e-07
	+ 4 0.94506 0
	+ 5 1.00006 4.6822e-06
	+ 6 109.47 0.000421643
	+---------------- Step 1475000 ----- CPU = 4929.1049 (sec) ----------------
	+TotEng = -3417.9800 KinEng = 664.4582 Temp = 306.7596
	+PotEng = -4082.4383 E_bond = 0.2469 E_angle = 3.4858
	+E_dihed = 0.7325 E_impro = 0.0000 E_vdwl = 840.8882
	+E_coul = 14596.3463 E_long = -19524.1380 Press = 1110.7463
	+Volume = 10917.1388
	+SHAKE stats (type/ave/delta) on step 1480000
	+ 2 1.0899 1.90139e-06
	+ 4 0.944909 0
	+ 5 0.999905 6.85708e-06
	+ 6 109.47 0.000838556
	+---------------- Step 1480000 ----- CPU = 4946.3153 (sec) ----------------
	+TotEng = -3328.3104 KinEng = 645.4105 Temp = 297.9658
	+PotEng = -3973.7209 E_bond = 0.2146 E_angle = 3.2115
	+E_dihed = 0.5849 E_impro = 0.0000 E_vdwl = 742.5106
	+E_coul = 14804.8241 E_long = -19525.0667 Press = -328.8295
	+Volume = 11122.1281
	+SHAKE stats (type/ave/delta) on step 1485000
	+ 2 1.09003 5.67258e-07
	+ 4 0.945027 0
	+ 5 1.00003 4.49688e-06
	+ 6 109.47 0.000532913
	+---------------- Step 1485000 ----- CPU = 4963.3290 (sec) ----------------
	+TotEng = -3358.6464 KinEng = 629.9149 Temp = 290.8120
	+PotEng = -3988.5613 E_bond = 1.3622 E_angle = 2.1331
	+E_dihed = 0.8202 E_impro = 0.0000 E_vdwl = 774.3207
	+E_coul = 14755.3133 E_long = -19522.5108 Press = 184.2674
	+Volume = 11081.4422
	+SHAKE stats (type/ave/delta) on step 1490000
	+ 2 1.08996 2.14808e-07
	+ 4 0.944967 0
	+ 5 0.999965 4.85675e-06
	+ 6 109.47 0.000388127
	+---------------- Step 1490000 ----- CPU = 4980.1804 (sec) ----------------
	+TotEng = -3398.9504 KinEng = 628.7239 Temp = 290.2622
	+PotEng = -4027.6743 E_bond = 0.2037 E_angle = 2.8282
	+E_dihed = 0.5355 E_impro = 0.0000 E_vdwl = 809.1112
	+E_coul = 14684.4880 E_long = -19524.8409 Press = 873.4826
	+Volume = 10840.9518
	+SHAKE stats (type/ave/delta) on step 1495000
	+ 2 1.08996 3.77026e-06
	+ 4 0.944967 0
	+ 5 0.999965 1.0221e-05
	+ 6 109.47 0.000772567
	+---------------- Step 1495000 ----- CPU = 4997.6246 (sec) ----------------
	+TotEng = -3384.3494 KinEng = 645.1340 Temp = 297.8382
	+PotEng = -4029.4834 E_bond = 0.1352 E_angle = 2.6831
	+E_dihed = 1.4816 E_impro = 0.0000 E_vdwl = 791.6757
	+E_coul = 14696.6109 E_long = -19522.0698 Press = 854.4324
	+Volume = 10806.8129
	+SHAKE stats (type/ave/delta) on step 1500000
	+ 2 1.09001 7.17839e-07
	+ 4 0.945011 0
	+ 5 1.00001 5.23802e-06
	+ 6 109.47 0.000464499
	+---------------- Step 1500000 ----- CPU = 5015.1390 (sec) ----------------
	+TotEng = -3354.9389 KinEng = 653.9768 Temp = 301.9206
	+PotEng = -4008.9157 E_bond = 0.1131 E_angle = 2.3140
	+E_dihed = 0.5214 E_impro = 0.0000 E_vdwl = 738.7784
	+E_coul = 14774.4640 E_long = -19525.1066 Press = -605.0313
	+Volume = 10986.4398
	+SHAKE stats (type/ave/delta) on step 1505000
	+ 2 1.08989 6.13691e-07
	+ 4 0.944903 0
	+ 5 0.999898 5.42653e-06
	+ 6 109.47 0.000486626
	+---------------- Step 1505000 ----- CPU = 5030.5307 (sec) ----------------
	+TotEng = -3376.4626 KinEng = 661.3113 Temp = 305.3067
	+PotEng = -4037.7738 E_bond = 0.0926 E_angle = 4.9349
	+E_dihed = 0.1225 E_impro = 0.0000 E_vdwl = 791.9490
	+E_coul = 14686.9486 E_long = -19521.8215 Press = 415.0097
	+Volume = 10931.1483
	+SHAKE stats (type/ave/delta) on step 1510000
	+ 2 1.09005 2.41174e-06
	+ 4 0.94504 0
	+ 5 1.00004 6.30675e-06
	+ 6 109.47 0.000525542
	+---------------- Step 1510000 ----- CPU = 5045.7703 (sec) ----------------
	+TotEng = -3320.7255 KinEng = 684.8487 Temp = 316.1732
	+PotEng = -4005.5743 E_bond = 1.0861 E_angle = 1.9223
	+E_dihed = 0.2186 E_impro = 0.0000 E_vdwl = 749.3604
	+E_coul = 14764.6445 E_long = -19522.8061 Press = -82.9078
	+Volume = 11038.7165
	+SHAKE stats (type/ave/delta) on step 1515000
	+ 2 1.09005 1.38196e-06
	+ 4 0.945039 0
	+ 5 1.00004 7.77411e-06
	+ 6 109.47 0.000540192
	+---------------- Step 1515000 ----- CPU = 5061.8964 (sec) ----------------
	+TotEng = -3402.3280 KinEng = 651.6939 Temp = 300.8667
	+PotEng = -4054.0219 E_bond = 0.2350 E_angle = 1.5727
	+E_dihed = 0.6144 E_impro = 0.0000 E_vdwl = 788.5099
	+E_coul = 14679.8745 E_long = -19524.8283 Press = 124.0795
	+Volume = 10954.2189
	+SHAKE stats (type/ave/delta) on step 1520000
	+ 2 1.08997 5.66371e-07
	+ 4 0.944977 0
	+ 5 0.999977 4.66791e-06
	+ 6 109.47 0.000370612
	+---------------- Step 1520000 ----- CPU = 5077.1699 (sec) ----------------
	+TotEng = -3401.7087 KinEng = 645.0606 Temp = 297.8043
	+PotEng = -4046.7693 E_bond = 0.3374 E_angle = 2.8250
	+E_dihed = 1.8324 E_impro = 0.0000 E_vdwl = 795.0103
	+E_coul = 14678.0168 E_long = -19524.7912 Press = 336.6639
	+Volume = 10869.9169
	+SHAKE stats (type/ave/delta) on step 1525000
	+ 2 1.09003 1.26308e-06
	+ 4 0.945024 0
	+ 5 1.00003 5.18518e-06
	+ 6 109.47 0.000540009
	+---------------- Step 1525000 ----- CPU = 5092.9874 (sec) ----------------
	+TotEng = -3421.8516 KinEng = 654.2415 Temp = 302.0428
	+PotEng = -4076.0930 E_bond = 0.0209 E_angle = 4.0290
	+E_dihed = 0.4488 E_impro = 0.0000 E_vdwl = 755.7335
	+E_coul = 14688.8657 E_long = -19525.1910 Press = -495.9556
	+Volume = 10961.4870
	+SHAKE stats (type/ave/delta) on step 1530000
	+ 2 1.09007 9.72533e-07
	+ 4 0.945057 0
	+ 5 1.00006 4.77516e-06
	+ 6 109.47 0.000382315
	+---------------- Step 1530000 ----- CPU = 5110.2249 (sec) ----------------
	+TotEng = -3376.6633 KinEng = 629.6397 Temp = 290.6849
	+PotEng = -4006.3030 E_bond = 0.0515 E_angle = 5.0323
	+E_dihed = 0.3560 E_impro = 0.0000 E_vdwl = 707.4266
	+E_coul = 14806.1543 E_long = -19525.3237 Press = -1186.0165
	+Volume = 11026.4307
	+SHAKE stats (type/ave/delta) on step 1535000
	+ 2 1.09002 1.25252e-06
	+ 4 0.945013 0
	+ 5 1.00001 7.85404e-06
	+ 6 109.47 0.00057546
	+---------------- Step 1535000 ----- CPU = 5127.7885 (sec) ----------------
	+TotEng = -3351.5775 KinEng = 644.1015 Temp = 297.3615
	+PotEng = -3995.6790 E_bond = 1.6708 E_angle = 4.2816
	+E_dihed = 0.4525 E_impro = 0.0000 E_vdwl = 763.4264
	+E_coul = 14758.6350 E_long = -19524.1454 Press = 118.9556
	+Volume = 10936.6528
	+SHAKE stats (type/ave/delta) on step 1540000
	+ 2 1.09002 4.15956e-06
	+ 4 0.945018 0
	+ 5 1.00002 1.40853e-05
	+ 6 109.47 0.00109654
	+---------------- Step 1540000 ----- CPU = 5145.3100 (sec) ----------------
	+TotEng = -3362.9998 KinEng = 647.7585 Temp = 299.0498
	+PotEng = -4010.7583 E_bond = 1.3513 E_angle = 4.8792
	+E_dihed = 0.1237 E_impro = 0.0000 E_vdwl = 734.0644
	+E_coul = 14774.5022 E_long = -19525.6790 Press = -702.2453
	+Volume = 11021.0540
	+SHAKE stats (type/ave/delta) on step 1545000
	+ 2 1.09006 8.32345e-07
	+ 4 0.945049 0
	+ 5 1.00005 9.0999e-06
	+ 6 109.47 0.000720017
	+---------------- Step 1545000 ----- CPU = 5162.5978 (sec) ----------------
	+TotEng = -3358.7932 KinEng = 642.7904 Temp = 296.7562
	+PotEng = -4001.5836 E_bond = 0.1292 E_angle = 3.7927
	+E_dihed = 1.1797 E_impro = 0.0000 E_vdwl = 747.0911
	+E_coul = 14770.9703 E_long = -19524.7466 Press = -329.3249
	+Volume = 11005.0271
	+SHAKE stats (type/ave/delta) on step 1550000
	+ 2 1.08997 1.46462e-06
	+ 4 0.944978 0
	+ 5 0.999977 6.4033e-06
	+ 6 109.47 0.00048735
	+---------------- Step 1550000 ----- CPU = 5179.2508 (sec) ----------------
	+TotEng = -3390.3277 KinEng = 642.5095 Temp = 296.6265
	+PotEng = -4032.8372 E_bond = 1.2013 E_angle = 4.8178
	+E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 761.1726
	+E_coul = 14722.8741 E_long = -19523.1905 Press = -507.4685
	+Volume = 11036.6356
	+SHAKE stats (type/ave/delta) on step 1555000
	+ 2 1.09006 1.78344e-06
	+ 4 0.945055 0
	+ 5 1.00006 4.25633e-06
	+ 6 109.47 0.00043191
	+---------------- Step 1555000 ----- CPU = 5196.0466 (sec) ----------------
	+TotEng = -3395.4467 KinEng = 621.3050 Temp = 286.8371
	+PotEng = -4016.7516 E_bond = 0.9199 E_angle = 2.6828
	+E_dihed = 1.2469 E_impro = 0.0000 E_vdwl = 742.6933
	+E_coul = 14759.3219 E_long = -19523.6164 Press = -971.5174
	+Volume = 11215.2933
	+SHAKE stats (type/ave/delta) on step 1560000
	+ 2 1.08994 1.95625e-07
	+ 4 0.94495 0
	+ 5 0.999948 3.76449e-06
	+ 6 109.47 0.000373303
	+---------------- Step 1560000 ----- CPU = 5213.2564 (sec) ----------------
	+TotEng = -3327.2408 KinEng = 657.6504 Temp = 303.6166
	+PotEng = -3984.8913 E_bond = 0.6571 E_angle = 3.1630
	+E_dihed = 0.0604 E_impro = 0.0000 E_vdwl = 731.5552
	+E_coul = 14801.2480 E_long = -19521.5750 Press = -336.8712
	+Volume = 10893.1580
	+SHAKE stats (type/ave/delta) on step 1565000
	+ 2 1.08992 1.02256e-06
	+ 4 0.944927 0
	+ 5 0.999924 6.46064e-06
	+ 6 109.47 0.000469483
	+---------------- Step 1565000 ----- CPU = 5230.3215 (sec) ----------------
	+TotEng = -3367.1144 KinEng = 636.5265 Temp = 293.8644
	+PotEng = -4003.6409 E_bond = 0.3875 E_angle = 5.3327
	+E_dihed = 0.3803 E_impro = 0.0000 E_vdwl = 742.9999
	+E_coul = 14771.3037 E_long = -19524.0451 Press = -565.0110
	+Volume = 11027.9969
	+SHAKE stats (type/ave/delta) on step 1570000
	+ 2 1.09002 1.08166e-06
	+ 4 0.94502 0
	+ 5 1.00002 4.38946e-06
	+ 6 109.47 0.000485266
	+---------------- Step 1570000 ----- CPU = 5247.4672 (sec) ----------------
	+TotEng = -3410.5421 KinEng = 627.3087 Temp = 289.6088
	+PotEng = -4037.8507 E_bond = 0.1267 E_angle = 4.8651
	+E_dihed = 0.1034 E_impro = 0.0000 E_vdwl = 779.1905
	+E_coul = 14702.9025 E_long = -19525.0390 Press = -139.6470
	+Volume = 11128.1196
	+SHAKE stats (type/ave/delta) on step 1575000
	+ 2 1.0899 3.86243e-06
	+ 4 0.944915 0
	+ 5 0.999911 1.28388e-05
	+ 6 109.47 0.00127571
	+---------------- Step 1575000 ----- CPU = 5264.1579 (sec) ----------------
	+TotEng = -3356.0114 KinEng = 657.2858 Temp = 303.4483
	+PotEng = -4013.2972 E_bond = 0.9993 E_angle = 7.2813
	+E_dihed = 0.4740 E_impro = 0.0000 E_vdwl = 771.8218
	+E_coul = 14731.1985 E_long = -19525.0722 Press = 13.1923
	+Volume = 10984.9691
	+SHAKE stats (type/ave/delta) on step 1580000
	+ 2 1.09008 5.02859e-06
	+ 4 0.945067 0
	+ 5 1.00007 8.28088e-06
	+ 6 109.47 0.00089793
	+---------------- Step 1580000 ----- CPU = 5280.9832 (sec) ----------------
	+TotEng = -3374.9198 KinEng = 676.7103 Temp = 312.4160
	+PotEng = -4051.6301 E_bond = 0.4261 E_angle = 3.0241
	+E_dihed = 0.1661 E_impro = 0.0000 E_vdwl = 786.1752
	+E_coul = 14682.1335 E_long = -19523.5551 Press = 428.2540
	+Volume = 10844.2728
	+SHAKE stats (type/ave/delta) on step 1585000
	+ 2 1.08997 6.91658e-07
	+ 4 0.944973 0
	+ 5 0.999972 4.60701e-06
	+ 6 109.47 0.00042018
	+---------------- Step 1585000 ----- CPU = 5297.6672 (sec) ----------------
	+TotEng = -3438.4227 KinEng = 604.1295 Temp = 278.9077
	+PotEng = -4042.5523 E_bond = 0.7282 E_angle = 5.5581
	+E_dihed = 0.3942 E_impro = 0.0000 E_vdwl = 783.2172
	+E_coul = 14694.3293 E_long = -19526.7792 Press = 189.9635
	+Volume = 11008.9009
	+SHAKE stats (type/ave/delta) on step 1590000
	+ 2 1.09 1.26722e-06
	+ 4 0.944998 0
	+ 5 1 6.19527e-06
	+ 6 109.47 0.000535618
	+---------------- Step 1590000 ----- CPU = 5314.5909 (sec) ----------------
	+TotEng = -3354.7031 KinEng = 659.6526 Temp = 304.5410
	+PotEng = -4014.3558 E_bond = 2.8379 E_angle = 2.2071
	+E_dihed = 1.3174 E_impro = 0.0000 E_vdwl = 727.2415
	+E_coul = 14773.8838 E_long = -19521.8435 Press = -947.4741
	+Volume = 10922.5718
	+SHAKE stats (type/ave/delta) on step 1595000
	+ 2 1.08995 3.42026e-06
	+ 4 0.944959 0
	+ 5 0.999958 1.1182e-05
	+ 6 109.47 0.000860275
	+---------------- Step 1595000 ----- CPU = 5331.3676 (sec) ----------------
	+TotEng = -3327.2330 KinEng = 658.7800 Temp = 304.1381
	+PotEng = -3986.0130 E_bond = 0.7375 E_angle = 2.6507
	+E_dihed = 0.8789 E_impro = 0.0000 E_vdwl = 823.8210
	+E_coul = 14708.0463 E_long = -19522.1474 Press = 1457.8609
	+Volume = 10945.2068
	+SHAKE stats (type/ave/delta) on step 1600000
	+ 2 1.08991 1.8865e-06
	+ 4 0.94492 0
	+ 5 0.999915 6.50887e-06
	+ 6 109.47 0.00063513
	+---------------- Step 1600000 ----- CPU = 5348.0988 (sec) ----------------
	+TotEng = -3362.1059 KinEng = 673.2056 Temp = 310.7980
	+PotEng = -4035.3115 E_bond = 0.1115 E_angle = 3.8411
	+E_dihed = 0.1050 E_impro = 0.0000 E_vdwl = 794.3375
	+E_coul = 14691.7779 E_long = -19525.4844 Press = 495.0824
	+Volume = 10923.2005
	+SHAKE stats (type/ave/delta) on step 1605000
	+ 2 1.09005 5.46794e-07
	+ 4 0.945043 0
	+ 5 1.00005 4.90595e-06
	+ 6 109.47 0.000388475
	+---------------- Step 1605000 ----- CPU = 5364.9978 (sec) ----------------
	+TotEng = -3406.6300 KinEng = 639.0330 Temp = 295.0215
	+PotEng = -4045.6630 E_bond = 0.1907 E_angle = 4.5961
	+E_dihed = 1.0320 E_impro = 0.0000 E_vdwl = 741.8368
	+E_coul = 14733.1465 E_long = -19526.4650 Press = -529.2644
	+Volume = 10882.1168
	+SHAKE stats (type/ave/delta) on step 1610000
	+ 2 1.09005 3.72901e-06
	+ 4 0.945042 0
	+ 5 1.00005 1.15808e-05
	+ 6 109.47 0.000931188
	+---------------- Step 1610000 ----- CPU = 5382.0213 (sec) ----------------
	+TotEng = -3405.9099 KinEng = 616.4286 Temp = 284.5858
	+PotEng = -4022.3385 E_bond = 0.3821 E_angle = 4.0264
	+E_dihed = 1.6349 E_impro = 0.0000 E_vdwl = 791.8577
	+E_coul = 14701.9812 E_long = -19522.2209 Press = 348.2936
	+Volume = 10892.0781
	+SHAKE stats (type/ave/delta) on step 1615000
	+ 2 1.09001 1.61704e-06
	+ 4 0.945007 0
	+ 5 1.00001 5.62452e-06
	+ 6 109.47 0.000568752
	+---------------- Step 1615000 ----- CPU = 5399.0111 (sec) ----------------
	+TotEng = -3401.2975 KinEng = 657.9103 Temp = 303.7366
	+PotEng = -4059.2078 E_bond = 0.0741 E_angle = 4.5455
	+E_dihed = 0.3989 E_impro = 0.0000 E_vdwl = 794.3534
	+E_coul = 14666.3894 E_long = -19524.9692 Press = 571.2813
	+Volume = 10740.1173
	+SHAKE stats (type/ave/delta) on step 1620000
	+ 2 1.09 3.03691e-06
	+ 4 0.945002 0
	+ 5 1 1.26312e-05
	+ 6 109.47 0.00124639
	+---------------- Step 1620000 ----- CPU = 5416.4374 (sec) ----------------
	+TotEng = -3369.7575 KinEng = 695.7876 Temp = 321.2234
	+PotEng = -4065.5451 E_bond = 1.7240 E_angle = 4.7917
	+E_dihed = 0.2685 E_impro = 0.0000 E_vdwl = 752.0584
	+E_coul = 14700.4363 E_long = -19524.8240 Press = -1060.8924
	+Volume = 11093.0289
	+SHAKE stats (type/ave/delta) on step 1625000
	+ 2 1.08985 4.99466e-06
	+ 4 0.944869 1.22125e-15
	+ 5 0.999862 1.45381e-05
	+ 6 109.47 0.000809203
	+---------------- Step 1625000 ----- CPU = 5433.4899 (sec) ----------------
	+TotEng = -3413.6027 KinEng = 626.7130 Temp = 289.3338
	+PotEng = -4040.3158 E_bond = 0.2648 E_angle = 4.7642
	+E_dihed = 0.3478 E_impro = 0.0000 E_vdwl = 744.7488
	+E_coul = 14734.5030 E_long = -19524.9443 Press = -1012.4206
	+Volume = 11181.7867
	+SHAKE stats (type/ave/delta) on step 1630000
	+ 2 1.08994 1.68281e-06
	+ 4 0.944945 0
	+ 5 0.999942 7.1687e-06
	+ 6 109.47 0.000926689
	+---------------- Step 1630000 ----- CPU = 5449.1240 (sec) ----------------
	+TotEng = -3287.0658 KinEng = 685.0932 Temp = 316.2861
	+PotEng = -3972.1590 E_bond = 0.1992 E_angle = 8.9252
	+E_dihed = 0.7381 E_impro = 0.0000 E_vdwl = 802.6962
	+E_coul = 14736.7765 E_long = -19521.4942 Press = 1482.5276
	+Volume = 10690.8868
	+SHAKE stats (type/ave/delta) on step 1635000
	+ 2 1.08998 2.88605e-06
	+ 4 0.944979 0
	+ 5 0.999978 4.5159e-06
	+ 6 109.47 0.000558727
	+---------------- Step 1635000 ----- CPU = 5465.3832 (sec) ----------------
	+TotEng = -3322.8791 KinEng = 671.9104 Temp = 310.2000
	+PotEng = -3994.7894 E_bond = 0.3908 E_angle = 4.9589
	+E_dihed = 0.4384 E_impro = 0.0000 E_vdwl = 712.1860
	+E_coul = 14809.4508 E_long = -19522.2143 Press = -798.0595
	+Volume = 10999.6759
	+SHAKE stats (type/ave/delta) on step 1640000
	+ 2 1.09 5.77212e-07
	+ 4 0.944996 0
	+ 5 0.999997 5.22214e-06
	+ 6 109.47 0.000497304
	+---------------- Step 1640000 ----- CPU = 5480.3670 (sec) ----------------
	+TotEng = -3299.2479 KinEng = 652.7235 Temp = 301.3420
	+PotEng = -3951.9714 E_bond = 0.7562 E_angle = 3.7898
	+E_dihed = 1.2925 E_impro = 0.0000 E_vdwl = 763.9819
	+E_coul = 14803.3547 E_long = -19525.1465 Press = 485.9821
	+Volume = 10969.8067
	+SHAKE stats (type/ave/delta) on step 1645000
	+ 2 1.08991 7.17793e-07
	+ 4 0.944925 0
	+ 5 0.999922 7.21113e-06
	+ 6 109.47 0.000772455
	+---------------- Step 1645000 ----- CPU = 5495.4095 (sec) ----------------
	+TotEng = -3323.4680 KinEng = 654.8769 Temp = 302.3362
	+PotEng = -3978.3448 E_bond = 0.7367 E_angle = 3.5639
	+E_dihed = 2.3282 E_impro = 0.0000 E_vdwl = 793.6189
	+E_coul = 14743.5798 E_long = -19522.1723 Press = 792.5543
	+Volume = 10988.5216
	+SHAKE stats (type/ave/delta) on step 1650000
	+ 2 1.09009 3.69384e-06
	+ 4 0.945073 0
	+ 5 1.00009 1.60627e-05
	+ 6 109.47 0.00133265
	+---------------- Step 1650000 ----- CPU = 5510.6825 (sec) ----------------
	+TotEng = -3416.3779 KinEng = 629.8822 Temp = 290.7969
	+PotEng = -4046.2601 E_bond = 0.4683 E_angle = 5.4620
	+E_dihed = 0.4284 E_impro = 0.0000 E_vdwl = 799.0424
	+E_coul = 14672.5595 E_long = -19524.2208 Press = 476.2828
	+Volume = 11001.1424
	+SHAKE stats (type/ave/delta) on step 1655000
	+ 2 1.09003 2.81705e-07
	+ 4 0.94503 0
	+ 5 1.00003 3.97376e-06
	+ 6 109.47 0.000372311
	+---------------- Step 1655000 ----- CPU = 5527.3239 (sec) ----------------
	+TotEng = -3389.5788 KinEng = 651.5151 Temp = 300.7841
	+PotEng = -4041.0939 E_bond = 0.0512 E_angle = 4.4774
	+E_dihed = 1.9088 E_impro = 0.0000 E_vdwl = 735.8188
	+E_coul = 14741.2035 E_long = -19524.5535 Press = -887.0044
	+Volume = 11164.7355
	+SHAKE stats (type/ave/delta) on step 1660000
	+ 2 1.08999 1.89659e-06
	+ 4 0.944987 0
	+ 5 0.999987 5.04935e-06
	+ 6 109.47 0.000502659
	+---------------- Step 1660000 ----- CPU = 5544.0032 (sec) ----------------
	+TotEng = -3351.3195 KinEng = 647.5234 Temp = 298.9413
	+PotEng = -3998.8429 E_bond = 0.6466 E_angle = 3.1254
	+E_dihed = 0.3944 E_impro = 0.0000 E_vdwl = 771.0963
	+E_coul = 14753.1961 E_long = -19527.3015 Press = 108.0568
	+Volume = 11175.5936
	+SHAKE stats (type/ave/delta) on step 1665000
	+ 2 1.09004 6.92594e-07
	+ 4 0.945032 0
	+ 5 1.00003 4.61998e-06
	+ 6 109.47 0.000430491
	+---------------- Step 1665000 ----- CPU = 5560.8003 (sec) ----------------
	+TotEng = -3391.0318 KinEng = 670.3714 Temp = 309.4895
	+PotEng = -4061.4032 E_bond = 0.1540 E_angle = 4.0766
	+E_dihed = 2.1187 E_impro = 0.0000 E_vdwl = 786.2917
	+E_coul = 14671.2437 E_long = -19525.2879 Press = 282.1795
	+Volume = 10853.4253
	+SHAKE stats (type/ave/delta) on step 1670000
	+ 2 1.08994 2.264e-06
	+ 4 0.944948 0
	+ 5 0.999945 7.9858e-06
	+ 6 109.47 0.000803941
	+---------------- Step 1670000 ----- CPU = 5578.0717 (sec) ----------------
	+TotEng = -3373.4750 KinEng = 643.8760 Temp = 297.2574
	+PotEng = -4017.3511 E_bond = 1.6373 E_angle = 3.6387
	+E_dihed = 1.5747 E_impro = 0.0000 E_vdwl = 718.7472
	+E_coul = 14779.1276 E_long = -19522.0766 Press = -760.7455
	+Volume = 11040.5400
	+SHAKE stats (type/ave/delta) on step 1675000
	+ 2 1.08992 3.14603e-06
	+ 4 0.944935 0
	+ 5 0.999931 7.92925e-06
	+ 6 109.47 0.000980641
	+---------------- Step 1675000 ----- CPU = 5595.2769 (sec) ----------------
	+TotEng = -3351.7084 KinEng = 662.9804 Temp = 306.0773
	+PotEng = -4014.6887 E_bond = 0.3881 E_angle = 6.1973
	+E_dihed = 0.1200 E_impro = 0.0000 E_vdwl = 740.9644
	+E_coul = 14764.5034 E_long = -19526.8620 Press = -927.9136
	+Volume = 11360.0837
	+SHAKE stats (type/ave/delta) on step 1680000
	+ 2 1.0899 8.03754e-06
	+ 4 0.944921 0
	+ 5 0.999909 1.49938e-05
	+ 6 109.47 0.00150115
	+---------------- Step 1680000 ----- CPU = 5612.5109 (sec) ----------------
	+TotEng = -3364.9295 KinEng = 673.3305 Temp = 310.8556
	+PotEng = -4038.2599 E_bond = 0.4440 E_angle = 4.7299
	+E_dihed = 0.4461 E_impro = 0.0000 E_vdwl = 776.9534
	+E_coul = 14706.5830 E_long = -19527.4162 Press = 494.1517
	+Volume = 10761.4015
	+SHAKE stats (type/ave/delta) on step 1685000
	+ 2 1.08996 6.92927e-07
	+ 4 0.944968 0
	+ 5 0.999967 5.05891e-06
	+ 6 109.47 0.000604083
	+---------------- Step 1685000 ----- CPU = 5629.8371 (sec) ----------------
	+TotEng = -3370.5690 KinEng = 640.1148 Temp = 295.5210
	+PotEng = -4010.6838 E_bond = 0.6224 E_angle = 3.8300
	+E_dihed = 1.3953 E_impro = 0.0000 E_vdwl = 775.5318
	+E_coul = 14734.0906 E_long = -19526.1540 Press = 266.0336
	+Volume = 10970.2124
	+SHAKE stats (type/ave/delta) on step 1690000
	+ 2 1.08988 9.79175e-08
	+ 4 0.944898 0
	+ 5 0.999893 3.8306e-06
	+ 6 109.47 0.000342142
	+---------------- Step 1690000 ----- CPU = 5647.1549 (sec) ----------------
	+TotEng = -3363.0318 KinEng = 664.5689 Temp = 306.8107
	+PotEng = -4027.6007 E_bond = 0.0293 E_angle = 3.5506
	+E_dihed = 1.4166 E_impro = 0.0000 E_vdwl = 746.4471
	+E_coul = 14745.1332 E_long = -19524.1776 Press = -324.4214
	+Volume = 11006.1469
	+SHAKE stats (type/ave/delta) on step 1695000
	+ 2 1.09005 7.50785e-08
	+ 4 0.945041 0
	+ 5 1.00004 3.99856e-06
	+ 6 109.47 0.000382041
	+---------------- Step 1695000 ----- CPU = 5664.6965 (sec) ----------------
	+TotEng = -3429.2771 KinEng = 622.1167 Temp = 287.2118
	+PotEng = -4051.3938 E_bond = 0.7280 E_angle = 4.4142
	+E_dihed = 1.2654 E_impro = 0.0000 E_vdwl = 761.1489
	+E_coul = 14705.0403 E_long = -19523.9906 Press = -411.5959
	+Volume = 10977.5415
	+SHAKE stats (type/ave/delta) on step 1700000
	+ 2 1.08997 2.49369e-07
	+ 4 0.944977 0
	+ 5 0.999977 3.79408e-06
	+ 6 109.47 0.000383079
	+---------------- Step 1700000 ----- CPU = 5682.0685 (sec) ----------------
	+TotEng = -3371.5811 KinEng = 662.3547 Temp = 305.7885
	+PotEng = -4033.9359 E_bond = 0.1986 E_angle = 1.7052
	+E_dihed = 0.2428 E_impro = 0.0000 E_vdwl = 745.5082
	+E_coul = 14740.9107 E_long = -19522.5013 Press = -695.1474
	+Volume = 11084.0472
	+SHAKE stats (type/ave/delta) on step 1705000
	+ 2 1.09005 4.38484e-06
	+ 4 0.945046 1.55431e-15
	+ 5 1.00005 1.06519e-05
	+ 6 109.47 0.00133653
	+---------------- Step 1705000 ----- CPU = 5699.3442 (sec) ----------------
	+TotEng = -3370.3928 KinEng = 652.8011 Temp = 301.3778
	+PotEng = -4023.1939 E_bond = 0.3503 E_angle = 4.3077
	+E_dihed = 0.7267 E_impro = 0.0000 E_vdwl = 788.9702
	+E_coul = 14705.8491 E_long = -19523.3979 Press = 392.9253
	+Volume = 10966.9251
	+SHAKE stats (type/ave/delta) on step 1710000
	+ 2 1.09006 5.85836e-07
	+ 4 0.945051 0
	+ 5 1.00005 4.44423e-06
	+ 6 109.47 0.000396605
	+---------------- Step 1710000 ----- CPU = 5716.8868 (sec) ----------------
	+TotEng = -3375.8215 KinEng = 647.7355 Temp = 299.0392
	+PotEng = -4023.5570 E_bond = 0.3196 E_angle = 3.3112
	+E_dihed = 0.3556 E_impro = 0.0000 E_vdwl = 780.5184
	+E_coul = 14715.8097 E_long = -19523.8714 Press = 126.8364
	+Volume = 11174.8968
	+SHAKE stats (type/ave/delta) on step 1715000
	+ 2 1.08994 1.52153e-06
	+ 4 0.944947 0
	+ 5 0.999945 7.4658e-06
	+ 6 109.47 0.000614895
	+---------------- Step 1715000 ----- CPU = 5734.7024 (sec) ----------------
	+TotEng = -3372.8558 KinEng = 627.3177 Temp = 289.6130
	+PotEng = -4000.1736 E_bond = 0.3705 E_angle = 3.2543
	+E_dihed = 1.1962 E_impro = 0.0000 E_vdwl = 759.1016
	+E_coul = 14761.4436 E_long = -19525.5397 Press = -153.3399
	+Volume = 11052.4014
	+SHAKE stats (type/ave/delta) on step 1720000
	+ 2 1.08999 2.08567e-08
	+ 4 0.944987 0
	+ 5 0.999987 3.4224e-06
	+ 6 109.47 0.000362509
	+---------------- Step 1720000 ----- CPU = 5751.9258 (sec) ----------------
	+TotEng = -3405.0158 KinEng = 647.4954 Temp = 298.9284
	+PotEng = -4052.5112 E_bond = 1.2228 E_angle = 1.8037
	+E_dihed = 0.4723 E_impro = 0.0000 E_vdwl = 797.5006
	+E_coul = 14670.7517 E_long = -19524.2624 Press = 380.4806
	+Volume = 11090.8893
	+SHAKE stats (type/ave/delta) on step 1725000
	+ 2 1.09007 1.1969e-06
	+ 4 0.94506 0
	+ 5 1.00006 5.39593e-06
	+ 6 109.47 0.000429917
	+---------------- Step 1725000 ----- CPU = 5769.0958 (sec) ----------------
	+TotEng = -3394.8166 KinEng = 608.3815 Temp = 280.8707
	+PotEng = -4003.1981 E_bond = 0.4693 E_angle = 3.6172
	+E_dihed = 2.2945 E_impro = 0.0000 E_vdwl = 729.6664
	+E_coul = 14787.6302 E_long = -19526.8757 Press = -826.7450
	+Volume = 11082.2776
	+SHAKE stats (type/ave/delta) on step 1730000
	+ 2 1.09007 5.55337e-07
	+ 4 0.945057 0
	+ 5 1.00006 5.18106e-06
	+ 6 109.47 0.000438413
	+---------------- Step 1730000 ----- CPU = 5786.7434 (sec) ----------------
	+TotEng = -3345.6922 KinEng = 673.0779 Temp = 310.7390
	+PotEng = -4018.7701 E_bond = 0.0170 E_angle = 2.9496
	+E_dihed = 1.8820 E_impro = 0.0000 E_vdwl = 779.9095
	+E_coul = 14719.4188 E_long = -19522.9471 Press = 265.7635
	+Volume = 11095.0362
	+SHAKE stats (type/ave/delta) on step 1735000
	+ 2 1.09002 7.13017e-07
	+ 4 0.945017 0
	+ 5 1.00002 4.89565e-06
	+ 6 109.47 0.000427731
	+---------------- Step 1735000 ----- CPU = 5803.8960 (sec) ----------------
	+TotEng = -3412.6192 KinEng = 642.8459 Temp = 296.7818
	+PotEng = -4055.4651 E_bond = 0.2898 E_angle = 1.2609
	+E_dihed = 0.2632 E_impro = 0.0000 E_vdwl = 744.7620
	+E_coul = 14723.5169 E_long = -19525.5579 Press = -515.5188
	+Volume = 10850.0710
	+SHAKE stats (type/ave/delta) on step 1740000
	+ 2 1.08998 6.74883e-07
	+ 4 0.944981 0
	+ 5 0.999981 4.97946e-06
	+ 6 109.47 0.000417789
	+---------------- Step 1740000 ----- CPU = 5820.8621 (sec) ----------------
	+TotEng = -3337.6825 KinEng = 666.8258 Temp = 307.8526
	+PotEng = -4004.5083 E_bond = 0.0918 E_angle = 6.5500
	+E_dihed = 0.2300 E_impro = 0.0000 E_vdwl = 751.2758
	+E_coul = 14760.8731 E_long = -19523.5290 Press = -403.4663
	+Volume = 11129.0868
	+SHAKE stats (type/ave/delta) on step 1745000
	+ 2 1.08996 2.18468e-06
	+ 4 0.944962 0
	+ 5 0.99996 1.08054e-05
	+ 6 109.47 0.000862749
	+---------------- Step 1745000 ----- CPU = 5838.0489 (sec) ----------------
	+TotEng = -3350.5869 KinEng = 662.1251 Temp = 305.6825
	+PotEng = -4012.7120 E_bond = 1.4110 E_angle = 3.3422
	+E_dihed = 0.3032 E_impro = 0.0000 E_vdwl = 738.7426
	+E_coul = 14768.4610 E_long = -19524.9720 Press = -342.8109
	+Volume = 11010.4970
	+SHAKE stats (type/ave/delta) on step 1750000
	+ 2 1.08998 1.07232e-06
	+ 4 0.94498 0
	+ 5 0.99998 5.36437e-06
	+ 6 109.47 0.000398183
	+---------------- Step 1750000 ----- CPU = 5855.0443 (sec) ----------------
	+TotEng = -3390.3861 KinEng = 636.3913 Temp = 293.8020
	+PotEng = -4026.7775 E_bond = 0.2764 E_angle = 6.5601
	+E_dihed = 1.0847 E_impro = 0.0000 E_vdwl = 797.2547
	+E_coul = 14690.7782 E_long = -19522.7315 Press = 25.7329
	+Volume = 11221.9288
	+SHAKE stats (type/ave/delta) on step 1755000
	+ 2 1.08998 3.27564e-06
	+ 4 0.944985 0
	+ 5 0.999986 9.89407e-06
	+ 6 109.47 0.00101617
	+---------------- Step 1755000 ----- CPU = 5870.7200 (sec) ----------------
	+TotEng = -3350.7354 KinEng = 644.7670 Temp = 297.6688
	+PotEng = -3995.5024 E_bond = 1.3403 E_angle = 2.9561
	+E_dihed = 1.1423 E_impro = 0.0000 E_vdwl = 737.6364
	+E_coul = 14785.1052 E_long = -19523.6828 Press = -530.7997
	+Volume = 11044.7354
	+SHAKE stats (type/ave/delta) on step 1760000
	+ 2 1.09 1.03363e-06
	+ 4 0.945 0
	+ 5 1 7.95514e-06
	+ 6 109.47 0.000463175
	+---------------- Step 1760000 ----- CPU = 5887.4821 (sec) ----------------
	+TotEng = -3361.1708 KinEng = 652.3119 Temp = 301.1520
	+PotEng = -4013.4826 E_bond = 0.0936 E_angle = 3.2126
	+E_dihed = 0.2051 E_impro = 0.0000 E_vdwl = 761.9970
	+E_coul = 14743.4253 E_long = -19522.4163 Press = -67.9460
	+Volume = 11099.2328
	+SHAKE stats (type/ave/delta) on step 1765000
	+ 2 1.08986 1.47907e-06
	+ 4 0.944874 0
	+ 5 0.999869 8.19804e-06
	+ 6 109.47 0.000679884
	+---------------- Step 1765000 ----- CPU = 5902.9559 (sec) ----------------
	+TotEng = -3322.2848 KinEng = 646.8125 Temp = 298.6131
	+PotEng = -3969.0972 E_bond = 2.0168 E_angle = 2.3042
	+E_dihed = 1.2619 E_impro = 0.0000 E_vdwl = 734.7845
	+E_coul = 14816.3058 E_long = -19525.7704 Press = -533.6088
	+Volume = 11140.1593
	+SHAKE stats (type/ave/delta) on step 1770000
	+ 2 1.08987 9.44985e-08
	+ 4 0.944888 0
	+ 5 0.999883 4.22915e-06
	+ 6 109.47 0.000357353
	+---------------- Step 1770000 ----- CPU = 5918.4550 (sec) ----------------
	+TotEng = -3391.9206 KinEng = 650.7205 Temp = 300.4173
	+PotEng = -4042.6410 E_bond = 0.0640 E_angle = 6.7248
	+E_dihed = 0.6207 E_impro = 0.0000 E_vdwl = 848.2435
	+E_coul = 14626.9865 E_long = -19525.2805 Press = 1391.1765
	+Volume = 11022.2376
	+SHAKE stats (type/ave/delta) on step 1775000
	+ 2 1.09004 1.11338e-06
	+ 4 0.945037 0
	+ 5 1.00004 8.09155e-06
	+ 6 109.47 0.00057272
	+---------------- Step 1775000 ----- CPU = 5934.5252 (sec) ----------------
	+TotEng = -3391.9481 KinEng = 662.7211 Temp = 305.9576
	+PotEng = -4054.6693 E_bond = 0.0517 E_angle = 2.0098
	+E_dihed = 0.1310 E_impro = 0.0000 E_vdwl = 767.7612
	+E_coul = 14699.2673 E_long = -19523.8902 Press = -286.1033
	+Volume = 10932.3064
	+SHAKE stats (type/ave/delta) on step 1780000
	+ 2 1.08996 1.76404e-06
	+ 4 0.944969 0
	+ 5 0.999967 8.86661e-06
	+ 6 109.47 0.000813069
	+---------------- Step 1780000 ----- CPU = 5951.5758 (sec) ----------------
	+TotEng = -3353.8085 KinEng = 672.2135 Temp = 310.3400
	+PotEng = -4026.0220 E_bond = 1.7552 E_angle = 4.0439
	+E_dihed = 0.2888 E_impro = 0.0000 E_vdwl = 767.4561
	+E_coul = 14726.6372 E_long = -19526.2032 Press = 357.3123
	+Volume = 10745.0369
	+SHAKE stats (type/ave/delta) on step 1785000
	+ 2 1.09 1.77955e-06
	+ 4 0.945001 0
	+ 5 1 4.03012e-06
	+ 6 109.47 0.000419718
	+---------------- Step 1785000 ----- CPU = 5968.6897 (sec) ----------------
	+TotEng = -3427.9466 KinEng = 634.9482 Temp = 293.1357
	+PotEng = -4062.8948 E_bond = 0.5062 E_angle = 3.0034
	+E_dihed = 0.3607 E_impro = 0.0000 E_vdwl = 749.0209
	+E_coul = 14706.9024 E_long = -19522.6883 Press = -216.4782
	+Volume = 10722.0020
	+SHAKE stats (type/ave/delta) on step 1790000
	+ 2 1.09 5.23253e-07
	+ 4 0.945002 0
	+ 5 1 6.66024e-06
	+ 6 109.47 0.000541931
	+---------------- Step 1790000 ----- CPU = 5985.5807 (sec) ----------------
	+TotEng = -3296.9045 KinEng = 662.5618 Temp = 305.8841
	+PotEng = -3959.4664 E_bond = 0.9028 E_angle = 5.4997
	+E_dihed = 0.1928 E_impro = 0.0000 E_vdwl = 744.4075
	+E_coul = 14814.8934 E_long = -19525.3626 Press = 206.7666
	+Volume = 10889.9420
	+SHAKE stats (type/ave/delta) on step 1795000
	+ 2 1.08992 2.60726e-07
	+ 4 0.944928 0
	+ 5 0.999925 4.2492e-06
	+ 6 109.47 0.00042438
	+---------------- Step 1795000 ----- CPU = 6002.5848 (sec) ----------------
	+TotEng = -3437.2154 KinEng = 642.6175 Temp = 296.6764
	+PotEng = -4079.8329 E_bond = 0.5703 E_angle = 6.1665
	+E_dihed = 0.9434 E_impro = 0.0000 E_vdwl = 772.5973
	+E_coul = 14664.8187 E_long = -19524.9291 Press = -279.1644
	+Volume = 10988.7096
	+SHAKE stats (type/ave/delta) on step 1800000
	+ 2 1.08988 3.96892e-07
	+ 4 0.944899 0
	+ 5 0.999894 4.45078e-06
	+ 6 109.47 0.000401013
	+---------------- Step 1800000 ----- CPU = 6019.3694 (sec) ----------------
	+TotEng = -3382.5221 KinEng = 641.9538 Temp = 296.3700
	+PotEng = -4024.4759 E_bond = 0.0497 E_angle = 3.3028
	+E_dihed = 0.8016 E_impro = 0.0000 E_vdwl = 723.9051
	+E_coul = 14773.3237 E_long = -19525.8588 Press = -804.5946
	+Volume = 10884.8555
	+SHAKE stats (type/ave/delta) on step 1805000
	+ 2 1.09 1.25621e-06
	+ 4 0.945004 0
	+ 5 1 6.91303e-06
	+ 6 109.47 0.000634028
	+---------------- Step 1805000 ----- CPU = 6036.3781 (sec) ----------------
	+TotEng = -3440.0929 KinEng = 644.9710 Temp = 297.7630
	+PotEng = -4085.0640 E_bond = 0.4039 E_angle = 5.6768
	+E_dihed = 0.5237 E_impro = 0.0000 E_vdwl = 780.4756
	+E_coul = 14654.1244 E_long = -19526.2684 Press = 57.1757
	+Volume = 10655.1499
	+SHAKE stats (type/ave/delta) on step 1810000
	+ 2 1.09006 2.62736e-07
	+ 4 0.945049 0
	+ 5 1.00005 1.00204e-05
	+ 6 109.47 0.000612857
	+---------------- Step 1810000 ----- CPU = 6053.2518 (sec) ----------------
	+TotEng = -3357.2270 KinEng = 666.8267 Temp = 307.8530
	+PotEng = -4024.0537 E_bond = 0.4957 E_angle = 4.1156
	+E_dihed = 1.5549 E_impro = 0.0000 E_vdwl = 809.7098
	+E_coul = 14682.6958 E_long = -19522.6255 Press = 961.1304
	+Volume = 10976.1039
	+SHAKE stats (type/ave/delta) on step 1815000
	+ 2 1.08999 1.27949e-06
	+ 4 0.944991 0
	+ 5 0.999991 6.11899e-06
	+ 6 109.47 0.000686756
	+---------------- Step 1815000 ----- CPU = 6070.1023 (sec) ----------------
	+TotEng = -3355.8299 KinEng = 642.7231 Temp = 296.7251
	+PotEng = -3998.5529 E_bond = 0.1929 E_angle = 1.5867
	+E_dihed = 0.5866 E_impro = 0.0000 E_vdwl = 771.3191
	+E_coul = 14753.7725 E_long = -19526.0108 Press = 355.7560
	+Volume = 10943.6381
	+SHAKE stats (type/ave/delta) on step 1820000
	+ 2 1.08995 3.48646e-07
	+ 4 0.944957 0
	+ 5 0.999955 3.85546e-06
	+ 6 109.47 0.000480553
	+---------------- Step 1820000 ----- CPU = 6087.0349 (sec) ----------------
	+TotEng = -3407.2026 KinEng = 627.8052 Temp = 289.8380
	+PotEng = -4035.0079 E_bond = 0.1826 E_angle = 1.4234
	+E_dihed = 0.6118 E_impro = 0.0000 E_vdwl = 782.7375
	+E_coul = 14702.4277 E_long = -19522.3908 Press = 93.3131
	+Volume = 11102.7925
	+SHAKE stats (type/ave/delta) on step 1825000
	+ 2 1.09006 1.31446e-06
	+ 4 0.945055 0
	+ 5 1.00006 6.05804e-06
	+ 6 109.47 0.000682693
	+---------------- Step 1825000 ----- CPU = 6103.9415 (sec) ----------------
	+TotEng = -3316.8310 KinEng = 681.2770 Temp = 314.5243
	+PotEng = -3998.1080 E_bond = 0.0817 E_angle = 4.4661
	+E_dihed = 1.4199 E_impro = 0.0000 E_vdwl = 792.8429
	+E_coul = 14729.4956 E_long = -19526.4142 Press = 708.0156
	+Volume = 11023.6635
	+SHAKE stats (type/ave/delta) on step 1830000
	+ 2 1.08983 2.21011e-07
	+ 4 0.944854 0
	+ 5 0.999847 4.77762e-06
	+ 6 109.47 0.000369298
	+---------------- Step 1830000 ----- CPU = 6120.4805 (sec) ----------------
	+TotEng = -3387.3483 KinEng = 671.6176 Temp = 310.0648
	+PotEng = -4058.9659 E_bond = 0.0260 E_angle = 2.9066
	+E_dihed = 0.3265 E_impro = 0.0000 E_vdwl = 772.4851
	+E_coul = 14689.5084 E_long = -19524.2185 Press = -124.5118
	+Volume = 11017.5185
	+SHAKE stats (type/ave/delta) on step 1835000
	+ 2 1.09001 2.43208e-06
	+ 4 0.945008 0
	+ 5 1.00001 1.15208e-05
	+ 6 109.47 0.000821637
	+---------------- Step 1835000 ----- CPU = 6137.1564 (sec) ----------------
	+TotEng = -3371.1897 KinEng = 601.2251 Temp = 277.5668
	+PotEng = -3972.4148 E_bond = 0.6886 E_angle = 4.4146
	+E_dihed = 0.1849 E_impro = 0.0000 E_vdwl = 766.6867
	+E_coul = 14779.1092 E_long = -19523.4989 Press = 60.1133
	+Volume = 11203.8240
	+SHAKE stats (type/ave/delta) on step 1840000
	+ 2 1.08995 4.30937e-07
	+ 4 0.944953 0
	+ 5 0.999951 3.72893e-06
	+ 6 109.47 0.000406812
	+---------------- Step 1840000 ----- CPU = 6154.2613 (sec) ----------------
	+TotEng = -3400.9405 KinEng = 629.5799 Temp = 290.6574
	+PotEng = -4030.5205 E_bond = 0.5308 E_angle = 4.9501
	+E_dihed = 0.3342 E_impro = 0.0000 E_vdwl = 745.9669
	+E_coul = 14743.5919 E_long = -19525.8944 Press = -611.6637
	+Volume = 10905.7448
	+SHAKE stats (type/ave/delta) on step 1845000
	+ 2 1.09004 6.33884e-07
	+ 4 0.945034 0
	+ 5 1.00004 5.3521e-06
	+ 6 109.47 0.000372944
	+---------------- Step 1845000 ----- CPU = 6171.6195 (sec) ----------------
	+TotEng = -3313.9627 KinEng = 701.3792 Temp = 323.8049
	+PotEng = -4015.3419 E_bond = 0.2659 E_angle = 3.8315
	+E_dihed = 0.3288 E_impro = 0.0000 E_vdwl = 753.1843
	+E_coul = 14751.5112 E_long = -19524.4637 Press = -280.7105
	+Volume = 11102.0644
	+SHAKE stats (type/ave/delta) on step 1850000
	+ 2 1.08995 2.08639e-06
	+ 4 0.94496 0
	+ 5 0.999958 6.7634e-06
	+ 6 109.47 0.000584975
	+---------------- Step 1850000 ----- CPU = 6188.9413 (sec) ----------------
	+TotEng = -3443.1935 KinEng = 640.6652 Temp = 295.7751
	+PotEng = -4083.8587 E_bond = 0.1460 E_angle = 4.9423
	+E_dihed = 0.1252 E_impro = 0.0000 E_vdwl = 863.2717
	+E_coul = 14571.4937 E_long = -19523.8376 Press = 1818.1660
	+Volume = 10664.1515
	+SHAKE stats (type/ave/delta) on step 1855000
	+ 2 1.08996 5.21857e-06
	+ 4 0.944962 0
	+ 5 0.999962 7.40758e-06
	+ 6 109.47 0.000791414
	+---------------- Step 1855000 ----- CPU = 6205.7250 (sec) ----------------
	+TotEng = -3333.5594 KinEng = 665.5820 Temp = 307.2784
	+PotEng = -3999.1414 E_bond = 0.1589 E_angle = 5.0663
	+E_dihed = 1.0634 E_impro = 0.0000 E_vdwl = 766.5488
	+E_coul = 14751.6243 E_long = -19523.6032 Press = 543.8877
	+Volume = 10844.5210
	+SHAKE stats (type/ave/delta) on step 1860000
	+ 2 1.0901 2.34219e-07
	+ 4 0.94509 0
	+ 5 1.0001 3.52569e-06
	+ 6 109.47 0.000371641
	+---------------- Step 1860000 ----- CPU = 6222.6702 (sec) ----------------
	+TotEng = -3423.7371 KinEng = 598.5885 Temp = 276.3496
	+PotEng = -4022.3256 E_bond = 0.1256 E_angle = 4.3360
	+E_dihed = 2.0332 E_impro = 0.0000 E_vdwl = 771.4429
	+E_coul = 14724.4755 E_long = -19524.7388 Press = -133.1484
	+Volume = 10986.1580
	+SHAKE stats (type/ave/delta) on step 1865000
	+ 2 1.08999 7.17351e-07
	+ 4 0.944991 0
	+ 5 0.999992 4.01057e-06
	+ 6 109.47 0.000355689
	+---------------- Step 1865000 ----- CPU = 6239.3186 (sec) ----------------
	+TotEng = -3409.8530 KinEng = 633.1560 Temp = 292.3083
	+PotEng = -4043.0090 E_bond = 1.5722 E_angle = 6.3357
	+E_dihed = 0.3088 E_impro = 0.0000 E_vdwl = 766.7397
	+E_coul = 14708.8878 E_long = -19526.8533 Press = -189.6232
	+Volume = 10941.8669
	+SHAKE stats (type/ave/delta) on step 1870000
	+ 2 1.09011 2.1422e-06
	+ 4 0.945091 0
	+ 5 1.0001 1.07853e-05
	+ 6 109.47 0.000947323
	+---------------- Step 1870000 ----- CPU = 6256.3331 (sec) ----------------
	+TotEng = -3338.8077 KinEng = 660.1467 Temp = 304.7691
	+PotEng = -3998.9544 E_bond = 0.0101 E_angle = 5.9682
	+E_dihed = 0.3826 E_impro = 0.0000 E_vdwl = 746.0042
	+E_coul = 14773.3715 E_long = -19524.6911 Press = -339.4029
	+Volume = 11058.2497
	+SHAKE stats (type/ave/delta) on step 1875000
	+ 2 1.08991 1.73846e-06
	+ 4 0.944921 0
	+ 5 0.999917 7.25156e-06
	+ 6 109.47 0.000606838
	+---------------- Step 1875000 ----- CPU = 6273.2939 (sec) ----------------
	+TotEng = -3363.8926 KinEng = 627.3932 Temp = 289.6478
	+PotEng = -3991.2859 E_bond = 0.3187 E_angle = 4.0901
	+E_dihed = 0.8128 E_impro = 0.0000 E_vdwl = 712.7466
	+E_coul = 14812.5780 E_long = -19521.8320 Press = -920.2817
	+Volume = 10902.6465
	+SHAKE stats (type/ave/delta) on step 1880000
	+ 2 1.09013 8.91476e-07
	+ 4 0.945116 0
	+ 5 1.00012 6.1262e-06
	+ 6 109.47 0.000540984
	+---------------- Step 1880000 ----- CPU = 6288.8839 (sec) ----------------
	+TotEng = -3447.1133 KinEng = 660.8847 Temp = 305.1098
	+PotEng = -4107.9979 E_bond = 0.4920 E_angle = 3.6380
	+E_dihed = 0.0908 E_impro = 0.0000 E_vdwl = 729.9586
	+E_coul = 14684.1683 E_long = -19526.3457 Press = -1401.4422
	+Volume = 11050.7205
	+SHAKE stats (type/ave/delta) on step 1885000
	+ 2 1.08987 1.53422e-06
	+ 4 0.944887 0
	+ 5 0.999881 6.36775e-06
	+ 6 109.47 0.000791479
	+---------------- Step 1885000 ----- CPU = 6304.0927 (sec) ----------------
	+TotEng = -3425.1034 KinEng = 628.8119 Temp = 290.3028
	+PotEng = -4053.9153 E_bond = 0.4661 E_angle = 5.8976
	+E_dihed = 0.6727 E_impro = 0.0000 E_vdwl = 785.4246
	+E_coul = 14678.2167 E_long = -19524.5930 Press = 130.0236
	+Volume = 11051.9448
	+SHAKE stats (type/ave/delta) on step 1890000
	+ 2 1.08994 4.18573e-07
	+ 4 0.944951 0
	+ 5 0.999949 3.78189e-06
	+ 6 109.47 0.00033696
	+---------------- Step 1890000 ----- CPU = 6319.4254 (sec) ----------------
	+TotEng = -3354.8888 KinEng = 657.8298 Temp = 303.6994
	+PotEng = -4012.7186 E_bond = 1.1869 E_angle = 2.6639
	+E_dihed = 2.4589 E_impro = 0.0000 E_vdwl = 748.3857
	+E_coul = 14753.6588 E_long = -19521.0728 Press = -528.9380
	+Volume = 11061.1946
	+SHAKE stats (type/ave/delta) on step 1895000
	+ 2 1.08987 1.4922e-06
	+ 4 0.944891 0
	+ 5 0.999882 1.28451e-05
	+ 6 109.47 0.00146332
	+---------------- Step 1895000 ----- CPU = 6334.6927 (sec) ----------------
	+TotEng = -3359.8173 KinEng = 652.5532 Temp = 301.2634
	+PotEng = -4012.3705 E_bond = 0.0998 E_angle = 5.2705
	+E_dihed = 0.8021 E_impro = 0.0000 E_vdwl = 769.1722
	+E_coul = 14737.4122 E_long = -19525.1272 Press = 454.5993
	+Volume = 10806.0507
	+SHAKE stats (type/ave/delta) on step 1900000
	+ 2 1.09008 8.6834e-07
	+ 4 0.945074 0
	+ 5 1.00008 4.53855e-06
	+ 6 109.47 0.000489074
	+---------------- Step 1900000 ----- CPU = 6350.1446 (sec) ----------------
	+TotEng = -3357.1116 KinEng = 640.1726 Temp = 295.5477
	+PotEng = -3997.2842 E_bond = 0.7912 E_angle = 5.5136
	+E_dihed = 1.6129 E_impro = 0.0000 E_vdwl = 743.2091
	+E_coul = 14774.2213 E_long = -19522.6323 Press = -332.5044
	+Volume = 10875.7379
	+SHAKE stats (type/ave/delta) on step 1905000
	+ 2 1.08994 7.93389e-06
	+ 4 0.944947 0
	+ 5 0.999946 1.37639e-05
	+ 6 109.47 0.00166694
	+---------------- Step 1905000 ----- CPU = 6367.1006 (sec) ----------------
	+TotEng = -3420.8370 KinEng = 654.7179 Temp = 302.2628
	+PotEng = -4075.5549 E_bond = 0.3458 E_angle = 2.5370
	+E_dihed = 0.9840 E_impro = 0.0000 E_vdwl = 835.4692
	+E_coul = 14610.1239 E_long = -19525.0149 Press = 934.2921
	+Volume = 11015.3529
	+SHAKE stats (type/ave/delta) on step 1910000
	+ 2 1.09007 1.43417e-06
	+ 4 0.945058 0
	+ 5 1.00006 5.81662e-06
	+ 6 109.47 0.000523489
	+---------------- Step 1910000 ----- CPU = 6384.0464 (sec) ----------------
	+TotEng = -3303.4410 KinEng = 688.2718 Temp = 317.7536
	+PotEng = -3991.7128 E_bond = 0.3203 E_angle = 2.6524
	+E_dihed = 0.2784 E_impro = 0.0000 E_vdwl = 747.2153
	+E_coul = 14775.7695 E_long = -19517.9488 Press = -3.2872
	+Volume = 11123.0896
	+SHAKE stats (type/ave/delta) on step 1915000
	+ 2 1.08996 5.58722e-07
	+ 4 0.944966 0
	+ 5 0.999965 5.29433e-06
	+ 6 109.47 0.000452085
	+---------------- Step 1915000 ----- CPU = 6400.9542 (sec) ----------------
	+TotEng = -3330.1234 KinEng = 684.0116 Temp = 315.7868
	+PotEng = -4014.1351 E_bond = 0.4409 E_angle = 5.3956
	+E_dihed = 1.8132 E_impro = 0.0000 E_vdwl = 745.3092
	+E_coul = 14756.4542 E_long = -19523.5481 Press = -243.3715
	+Volume = 10881.7413
	+SHAKE stats (type/ave/delta) on step 1920000
	+ 2 1.09005 7.57366e-07
	+ 4 0.945043 0
	+ 5 1.00005 9.5711e-06
	+ 6 109.47 0.000767171
	+---------------- Step 1920000 ----- CPU = 6417.7611 (sec) ----------------
	+TotEng = -3360.5955 KinEng = 662.8457 Temp = 306.0151
	+PotEng = -4023.4412 E_bond = 0.6235 E_angle = 5.3224
	+E_dihed = 1.6692 E_impro = 0.0000 E_vdwl = 737.5256
	+E_coul = 14756.6211 E_long = -19525.2029 Press = -624.8939
	+Volume = 10949.2929
	+SHAKE stats (type/ave/delta) on step 1925000
	+ 2 1.09002 1.52038e-06
	+ 4 0.945016 0
	+ 5 1.00002 9.05359e-06
	+ 6 109.47 0.000651483
	+---------------- Step 1925000 ----- CPU = 6434.6560 (sec) ----------------
	+TotEng = -3419.0009 KinEng = 644.3932 Temp = 297.4962
	+PotEng = -4063.3941 E_bond = 0.2406 E_angle = 2.8999
	+E_dihed = 0.3316 E_impro = 0.0000 E_vdwl = 820.3140
	+E_coul = 14637.5009 E_long = -19524.6810 Press = 930.9891
	+Volume = 10745.6445
	+SHAKE stats (type/ave/delta) on step 1930000
	+ 2 1.08984 1.23337e-06
	+ 4 0.94486 0
	+ 5 0.999854 6.77562e-06
	+ 6 109.47 0.000814399
	+---------------- Step 1930000 ----- CPU = 6451.6718 (sec) ----------------
	+TotEng = -3306.0531 KinEng = 662.9614 Temp = 306.0686
	+PotEng = -3969.0146 E_bond = 0.0882 E_angle = 2.6277
	+E_dihed = 1.3968 E_impro = 0.0000 E_vdwl = 738.2669
	+E_coul = 14805.6638 E_long = -19517.0579 Press = -556.2180
	+Volume = 11168.1048
	+SHAKE stats (type/ave/delta) on step 1935000
	+ 2 1.08995 1.25021e-06
	+ 4 0.944961 0
	+ 5 0.999959 4.77259e-06
	+ 6 109.47 0.000463309
	+---------------- Step 1935000 ----- CPU = 6468.6850 (sec) ----------------
	+TotEng = -3359.3333 KinEng = 677.6577 Temp = 312.8534
	+PotEng = -4036.9910 E_bond = 0.5499 E_angle = 3.8035
	+E_dihed = 0.1598 E_impro = 0.0000 E_vdwl = 743.7638
	+E_coul = 14739.8073 E_long = -19525.0753 Press = -526.5196
	+Volume = 10912.9067
	+SHAKE stats (type/ave/delta) on step 1940000
	+ 2 1.08985 4.22351e-06
	+ 4 0.944872 0
	+ 5 0.999865 7.52015e-06
	+ 6 109.47 0.000945212
	+---------------- Step 1940000 ----- CPU = 6485.9523 (sec) ----------------
	+TotEng = -3341.3498 KinEng = 670.8356 Temp = 309.7038
	+PotEng = -4012.1854 E_bond = 0.8531 E_angle = 3.3040
	+E_dihed = 1.7317 E_impro = 0.0000 E_vdwl = 717.0413
	+E_coul = 14787.9274 E_long = -19523.0429 Press = -734.5720
	+Volume = 10912.6794
	+SHAKE stats (type/ave/delta) on step 1945000
	+ 2 1.0899 6.53382e-06
	+ 4 0.944912 0
	+ 5 0.999909 7.04324e-06
	+ 6 109.47 0.000917013
	+---------------- Step 1945000 ----- CPU = 6502.5225 (sec) ----------------
	+TotEng = -3367.6221 KinEng = 650.3142 Temp = 300.2297
	+PotEng = -4017.9363 E_bond = 0.3612 E_angle = 3.8993
	+E_dihed = 0.5231 E_impro = 0.0000 E_vdwl = 715.9598
	+E_coul = 14785.3566 E_long = -19524.0363 Press = -937.4125
	+Volume = 11005.3980
	+SHAKE stats (type/ave/delta) on step 1950000
	+ 2 1.09007 2.43421e-06
	+ 4 0.945061 0
	+ 5 1.00007 7.30946e-06
	+ 6 109.47 0.000511481
	+---------------- Step 1950000 ----- CPU = 6519.2792 (sec) ----------------
	+TotEng = -3438.1682 KinEng = 656.1253 Temp = 302.9125
	+PotEng = -4094.2935 E_bond = 2.0120 E_angle = 5.2856
	+E_dihed = 0.6657 E_impro = 0.0000 E_vdwl = 824.6918
	+E_coul = 14596.6795 E_long = -19523.6281 Press = 747.0662
	+Volume = 10830.1226
	+SHAKE stats (type/ave/delta) on step 1955000
	+ 2 1.08993 2.49985e-06
	+ 4 0.94494 0
	+ 5 0.999937 8.1225e-06
	+ 6 109.47 0.000683562
	+---------------- Step 1955000 ----- CPU = 6536.0542 (sec) ----------------
	+TotEng = -3384.9518 KinEng = 644.5851 Temp = 297.5848
	+PotEng = -4029.5369 E_bond = 0.8168 E_angle = 3.7353
	+E_dihed = 0.3439 E_impro = 0.0000 E_vdwl = 782.7538
	+E_coul = 14706.7438 E_long = -19523.9306 Press = 235.5355
	+Volume = 10883.6712
	+SHAKE stats (type/ave/delta) on step 1960000
	+ 2 1.08996 1.34713e-06
	+ 4 0.944967 0
	+ 5 0.999966 4.42869e-06
	+ 6 109.47 0.000479549
	+---------------- Step 1960000 ----- CPU = 6552.9321 (sec) ----------------
	+TotEng = -3374.2374 KinEng = 651.1400 Temp = 300.6110
	+PotEng = -4025.3774 E_bond = 0.0602 E_angle = 5.0944
	+E_dihed = 2.3793 E_impro = 0.0000 E_vdwl = 706.1593
	+E_coul = 14785.5441 E_long = -19524.6147 Press = -1182.9346
	+Volume = 10927.3211
	+SHAKE stats (type/ave/delta) on step 1965000
	+ 2 1.09009 3.25996e-06
	+ 4 0.945074 0
	+ 5 1.00008 8.41086e-06
	+ 6 109.47 0.000686085
	+---------------- Step 1965000 ----- CPU = 6569.8295 (sec) ----------------
	+TotEng = -3301.3922 KinEng = 676.0821 Temp = 312.1260
	+PotEng = -3977.4744 E_bond = 0.9801 E_angle = 6.4661
	+E_dihed = 0.1679 E_impro = 0.0000 E_vdwl = 730.3464
	+E_coul = 14806.3991 E_long = -19521.8340 Press = -738.4890
	+Volume = 11317.5022
	+SHAKE stats (type/ave/delta) on step 1970000
	+ 2 1.08999 3.91427e-06
	+ 4 0.944994 0
	+ 5 0.999993 6.13804e-06
	+ 6 109.47 0.000641018
	+---------------- Step 1970000 ----- CPU = 6586.5385 (sec) ----------------
	+TotEng = -3307.7763 KinEng = 702.4036 Temp = 324.2778
	+PotEng = -4010.1799 E_bond = 1.5646 E_angle = 6.5732
	+E_dihed = 1.2136 E_impro = 0.0000 E_vdwl = 800.1557
	+E_coul = 14704.2663 E_long = -19523.9532 Press = 591.6879
	+Volume = 10922.9932
	+SHAKE stats (type/ave/delta) on step 1975000
	+ 2 1.09011 2.61579e-06
	+ 4 0.945093 0
	+ 5 1.0001 7.62852e-06
	+ 6 109.47 0.000492142
	+---------------- Step 1975000 ----- CPU = 6603.5136 (sec) ----------------
	+TotEng = -3341.3799 KinEng = 673.9752 Temp = 311.1533
	+PotEng = -4015.3550 E_bond = 0.6998 E_angle = 5.6486
	+E_dihed = 1.4543 E_impro = 0.0000 E_vdwl = 786.0753
	+E_coul = 14715.0680 E_long = -19524.3011 Press = 358.4717
	+Volume = 10994.3612
	+SHAKE stats (type/ave/delta) on step 1980000
	+ 2 1.08996 6.03451e-06
	+ 4 0.94496 0
	+ 5 0.99996 1.18926e-05
	+ 6 109.47 0.00117878
	+---------------- Step 1980000 ----- CPU = 6619.9358 (sec) ----------------
	+TotEng = -3304.6910 KinEng = 685.4458 Temp = 316.4489
	+PotEng = -3990.1368 E_bond = 0.9090 E_angle = 3.6051
	+E_dihed = 1.2514 E_impro = 0.0000 E_vdwl = 722.5980
	+E_coul = 14808.0334 E_long = -19526.5336 Press = -571.1229
	+Volume = 10889.3233
	+SHAKE stats (type/ave/delta) on step 1985000
	+ 2 1.09006 1.57593e-07
	+ 4 0.945052 0
	+ 5 1.00006 3.34281e-06
	+ 6 109.47 0.000384297
	+---------------- Step 1985000 ----- CPU = 6636.7014 (sec) ----------------
	+TotEng = -3367.0002 KinEng = 622.0045 Temp = 287.1600
	+PotEng = -3989.0046 E_bond = 0.6067 E_angle = 3.9976
	+E_dihed = 1.4161 E_impro = 0.0000 E_vdwl = 814.2646
	+E_coul = 14715.9879 E_long = -19525.2775 Press = 1217.2759
	+Volume = 10877.8076
	+SHAKE stats (type/ave/delta) on step 1990000
	+ 2 1.08998 1.35055e-06
	+ 4 0.944985 0
	+ 5 0.999985 3.87766e-06
	+ 6 109.47 0.000391376
	+---------------- Step 1990000 ----- CPU = 6653.5922 (sec) ----------------
	+TotEng = -3422.5311 KinEng = 653.6193 Temp = 301.7556
	+PotEng = -4076.1504 E_bond = 0.7696 E_angle = 3.8141
	+E_dihed = 0.1837 E_impro = 0.0000 E_vdwl = 723.9754
	+E_coul = 14720.6697 E_long = -19525.5629 Press = -1272.8100
	+Volume = 11134.3005
	+SHAKE stats (type/ave/delta) on step 1995000
	+ 2 1.09012 9.98063e-07
	+ 4 0.945107 0
	+ 5 1.00011 5.93786e-06
	+ 6 109.47 0.00059238
	+---------------- Step 1995000 ----- CPU = 6670.4176 (sec) ----------------
	+TotEng = -3405.3607 KinEng = 648.5664 Temp = 299.4228
	+PotEng = -4053.9271 E_bond = 0.7261 E_angle = 1.9569
	+E_dihed = 0.1006 E_impro = 0.0000 E_vdwl = 776.7034
	+E_coul = 14689.2633 E_long = -19522.6775 Press = 147.1069
	+Volume = 10976.2384
	+SHAKE stats (type/ave/delta) on step 2000000
	+ 2 1.08997 2.18516e-06
	+ 4 0.944973 0
	+ 5 0.999972 9.12187e-06
	+ 6 109.47 0.000693448
	+---------------- Step 2000000 ----- CPU = 6686.7233 (sec) ----------------
	+TotEng = -3442.4371 KinEng = 643.3469 Temp = 297.0132
	+PotEng = -4085.7841 E_bond = 0.0270 E_angle = 4.0482
	+E_dihed = 0.9225 E_impro = 0.0000 E_vdwl = 855.3719
	+E_coul = 14576.3353 E_long = -19522.4889 Press = 1009.9195
	+Volume = 10955.5923
	+SHAKE stats (type/ave/delta) on step 2005000
	+ 2 1.08984 5.23984e-06
	+ 4 0.944862 0
	+ 5 0.999853 1.50941e-05
	+ 6 109.47 0.000841076
	+---------------- Step 2005000 ----- CPU = 6702.1661 (sec) ----------------
	+TotEng = -3429.6638 KinEng = 649.2619 Temp = 299.7439
	+PotEng = -4078.9257 E_bond = 0.0248 E_angle = 4.2657
	+E_dihed = 0.4605 E_impro = 0.0000 E_vdwl = 775.7664
	+E_coul = 14663.6923 E_long = -19523.1355 Press = -305.1246
	+Volume = 11024.1513
	+SHAKE stats (type/ave/delta) on step 2010000
	+ 2 1.09008 3.08547e-06
	+ 4 0.945072 0
	+ 5 1.00008 1.68655e-05
	+ 6 109.47 0.00111996
	+---------------- Step 2010000 ----- CPU = 6717.9324 (sec) ----------------
	+TotEng = -3339.9449 KinEng = 691.4615 Temp = 319.2261
	+PotEng = -4031.4063 E_bond = 0.3900 E_angle = 2.5102
	+E_dihed = 0.9046 E_impro = 0.0000 E_vdwl = 774.8971
	+E_coul = 14713.6618 E_long = -19523.7701 Press = 420.2035
	+Volume = 11013.7801
	+SHAKE stats (type/ave/delta) on step 2015000
	+ 2 1.08995 1.51701e-07
	+ 4 0.944953 0
	+ 5 0.999951 5.89291e-06
	+ 6 109.47 0.000412051
	+---------------- Step 2015000 ----- CPU = 6733.9483 (sec) ----------------
	+TotEng = -3314.6716 KinEng = 673.3123 Temp = 310.8473
	+PotEng = -3987.9840 E_bond = 0.2219 E_angle = 3.1530
	+E_dihed = 0.2817 E_impro = 0.0000 E_vdwl = 725.4612
	+E_coul = 14805.7539 E_long = -19522.8557 Press = -727.2568
	+Volume = 11069.6463
	+SHAKE stats (type/ave/delta) on step 2020000
	+ 2 1.09013 3.31036e-06
	+ 4 0.945115 0
	+ 5 1.00012 1.09696e-05
	+ 6 109.47 0.000822977
	+---------------- Step 2020000 ----- CPU = 6750.1940 (sec) ----------------
	+TotEng = -3377.9100 KinEng = 682.8677 Temp = 315.2587
	+PotEng = -4060.7777 E_bond = 1.1792 E_angle = 3.7412
	+E_dihed = 0.2260 E_impro = 0.0000 E_vdwl = 775.9488
	+E_coul = 14680.9186 E_long = -19522.7915 Press = 63.0014
	+Volume = 10938.8232
	+SHAKE stats (type/ave/delta) on step 2025000
	+ 2 1.08998 2.57314e-06
	+ 4 0.944981 0
	+ 5 0.999981 1.17871e-05
	+ 6 109.47 0.000608755
	+---------------- Step 2025000 ----- CPU = 6765.9607 (sec) ----------------
	+TotEng = -3343.8148 KinEng = 635.9169 Temp = 293.5829
	+PotEng = -3979.7317 E_bond = 0.6228 E_angle = 3.0881
	+E_dihed = 0.1010 E_impro = 0.0000 E_vdwl = 766.0247
	+E_coul = 14775.7555 E_long = -19525.3238 Press = 294.9518
	+Volume = 10954.1754
	+SHAKE stats (type/ave/delta) on step 2030000
	+ 2 1.09011 2.28205e-06
	+ 4 0.945092 0
	+ 5 1.0001 8.9943e-06
	+ 6 109.47 0.000671116
	+---------------- Step 2030000 ----- CPU = 6783.5862 (sec) ----------------
	+TotEng = -3354.5469 KinEng = 643.6639 Temp = 297.1595
	+PotEng = -3998.2108 E_bond = 0.2576 E_angle = 6.0636
	+E_dihed = 0.2635 E_impro = 0.0000 E_vdwl = 837.4302
	+E_coul = 14682.7528 E_long = -19524.9784 Press = 1425.6956
	+Volume = 11108.2308
	+SHAKE stats (type/ave/delta) on step 2035000
	+ 2 1.08998 7.37336e-07
	+ 4 0.944982 0
	+ 5 0.999982 5.28276e-06
	+ 6 109.47 0.000452095
	+---------------- Step 2035000 ----- CPU = 6800.6045 (sec) ----------------
	+TotEng = -3393.9189 KinEng = 638.2241 Temp = 294.6481
	+PotEng = -4032.1429 E_bond = 0.3418 E_angle = 3.2369
	+E_dihed = 0.5525 E_impro = 0.0000 E_vdwl = 794.8564
	+E_coul = 14693.7200 E_long = -19524.8506 Press = 314.5638
	+Volume = 10905.0158
	+SHAKE stats (type/ave/delta) on step 2040000
	+ 2 1.08985 1.34237e-06
	+ 4 0.944872 0
	+ 5 0.999865 3.95839e-06
	+ 6 109.47 0.000352882
	+---------------- Step 2040000 ----- CPU = 6818.0687 (sec) ----------------
	+TotEng = -3357.1702 KinEng = 679.3336 Temp = 313.6271
	+PotEng = -4036.5038 E_bond = 0.3594 E_angle = 2.4296
	+E_dihed = 0.6011 E_impro = 0.0000 E_vdwl = 784.2141
	+E_coul = 14698.8999 E_long = -19523.0079 Press = 435.5158
	+Volume = 10769.7933
	+SHAKE stats (type/ave/delta) on step 2045000
	+ 2 1.09004 3.67968e-07
	+ 4 0.945032 0
	+ 5 1.00003 4.01452e-06
	+ 6 109.47 0.000489375
	+---------------- Step 2045000 ----- CPU = 6835.0918 (sec) ----------------
	+TotEng = -3399.3062 KinEng = 653.7592 Temp = 301.8202
	+PotEng = -4053.0654 E_bond = 0.4776 E_angle = 4.4003
	+E_dihed = 0.1504 E_impro = 0.0000 E_vdwl = 774.9312
	+E_coul = 14687.5990 E_long = -19520.6239 Press = 281.3567
	+Volume = 10813.4602
	+SHAKE stats (type/ave/delta) on step 2050000
	+ 2 1.08998 2.21979e-07
	+ 4 0.944982 0
	+ 5 0.999981 4.79408e-06
	+ 6 109.47 0.000377194
	+---------------- Step 2050000 ----- CPU = 6852.0452 (sec) ----------------
	+TotEng = -3362.2231 KinEng = 661.1552 Temp = 305.2347
	+PotEng = -4023.3783 E_bond = 1.0194 E_angle = 4.2569
	+E_dihed = 0.1626 E_impro = 0.0000 E_vdwl = 795.3241
	+E_coul = 14701.5382 E_long = -19525.6795 Press = 223.0817
	+Volume = 11000.1572
	+SHAKE stats (type/ave/delta) on step 2055000
	+ 2 1.09026 1.51043e-07
	+ 4 0.945224 0
	+ 5 1.00024 3.57077e-06
	+ 6 109.47 0.000413641
	+---------------- Step 2055000 ----- CPU = 6869.5056 (sec) ----------------
	+TotEng = -3377.8893 KinEng = 635.6693 Temp = 293.4686
	+PotEng = -4013.5586 E_bond = 0.3833 E_angle = 4.4796
	+E_dihed = 0.1768 E_impro = 0.0000 E_vdwl = 778.8194
	+E_coul = 14725.2448 E_long = -19522.6624 Press = 341.6530
	+Volume = 10819.0860
	+SHAKE stats (type/ave/delta) on step 2060000
	+ 2 1.09004 1.31373e-06
	+ 4 0.945039 0
	+ 5 1.00004 1.14481e-05
	+ 6 109.47 0.000855585
	+---------------- Step 2060000 ----- CPU = 6886.4800 (sec) ----------------
	+TotEng = -3393.7274 KinEng = 663.7144 Temp = 306.4162
	+PotEng = -4057.4418 E_bond = 0.2189 E_angle = 4.0729
	+E_dihed = 0.2667 E_impro = 0.0000 E_vdwl = 780.5049
	+E_coul = 14681.7671 E_long = -19524.2723 Press = -51.8822
	+Volume = 11050.9571
	+SHAKE stats (type/ave/delta) on step 2065000
	+ 2 1.09011 2.15104e-06
	+ 4 0.945095 0
	+ 5 1.0001 6.59554e-06
	+ 6 109.47 0.000656423
	+---------------- Step 2065000 ----- CPU = 6903.7449 (sec) ----------------
	+TotEng = -3384.4423 KinEng = 646.3596 Temp = 298.4040
	+PotEng = -4030.8019 E_bond = 0.2318 E_angle = 3.1208
	+E_dihed = 0.3070 E_impro = 0.0000 E_vdwl = 735.2123
	+E_coul = 14754.4236 E_long = -19524.0974 Press = -948.9927
	+Volume = 11197.9178
	+SHAKE stats (type/ave/delta) on step 2070000
	+ 2 1.09004 2.3527e-07
	+ 4 0.945033 0
	+ 5 1.00004 3.7047e-06
	+ 6 109.47 0.000388299
	+---------------- Step 2070000 ----- CPU = 6921.0248 (sec) ----------------
	+TotEng = -3401.6596 KinEng = 646.5366 Temp = 298.4857
	+PotEng = -4048.1963 E_bond = 0.3731 E_angle = 2.9931
	+E_dihed = 0.6599 E_impro = 0.0000 E_vdwl = 757.6219
	+E_coul = 14716.6143 E_long = -19526.4585 Press = -192.9335
	+Volume = 10821.3744
	+SHAKE stats (type/ave/delta) on step 2075000
	+ 2 1.08997 6.19922e-07
	+ 4 0.944969 0
	+ 5 0.999968 8.39936e-06
	+ 6 109.47 0.000715159
	+---------------- Step 2075000 ----- CPU = 6938.2102 (sec) ----------------
	+TotEng = -3370.3689 KinEng = 687.7420 Temp = 317.5090
	+PotEng = -4058.1110 E_bond = 0.0137 E_angle = 2.6219
	+E_dihed = 0.3896 E_impro = 0.0000 E_vdwl = 773.2456
	+E_coul = 14690.6026 E_long = -19524.9843 Press = 309.7225
	+Volume = 10769.8314
	+SHAKE stats (type/ave/delta) on step 2080000
	+ 2 1.09004 3.23146e-07
	+ 4 0.945038 0
	+ 5 1.00004 3.8075e-06
	+ 6 109.47 0.000485167
	+---------------- Step 2080000 ----- CPU = 6955.3426 (sec) ----------------
	+TotEng = -3362.4001 KinEng = 668.3595 Temp = 308.5607
	+PotEng = -4030.7596 E_bond = 0.1116 E_angle = 3.0042
	+E_dihed = 0.8102 E_impro = 0.0000 E_vdwl = 757.0535
	+E_coul = 14733.7615 E_long = -19525.5006 Press = 191.5044
	+Volume = 10825.3868
	+SHAKE stats (type/ave/delta) on step 2085000
	+ 2 1.08992 4.24208e-07
	+ 4 0.944927 0
	+ 5 0.999924 4.71225e-06
	+ 6 109.47 0.000466785
	+---------------- Step 2085000 ----- CPU = 6972.6408 (sec) ----------------
	+TotEng = -3409.2998 KinEng = 636.5621 Temp = 293.8808
	+PotEng = -4045.8619 E_bond = 0.3682 E_angle = 4.1398
	+E_dihed = 0.2836 E_impro = 0.0000 E_vdwl = 735.0238
	+E_coul = 14739.6948 E_long = -19525.3721 Press = -963.5653
	+Volume = 11065.9994
	+SHAKE stats (type/ave/delta) on step 2090000
	+ 2 1.09009 7.49407e-07
	+ 4 0.945074 0
	+ 5 1.00008 1.04885e-05
	+ 6 109.47 0.000854025
	+---------------- Step 2090000 ----- CPU = 6990.1580 (sec) ----------------
	+TotEng = -3380.8269 KinEng = 640.3592 Temp = 295.6338
	+PotEng = -4021.1861 E_bond = 0.7480 E_angle = 4.8274
	+E_dihed = 1.2268 E_impro = 0.0000 E_vdwl = 752.4296
	+E_coul = 14743.9350 E_long = -19524.3528 Press = -418.7420
	+Volume = 11081.4707
	+SHAKE stats (type/ave/delta) on step 2095000
	+ 2 1.08994 3.80041e-07
	+ 4 0.944944 0
	+ 5 0.999942 4.62742e-06
	+ 6 109.47 0.000420248
	+---------------- Step 2095000 ----- CPU = 7007.4031 (sec) ----------------
	+TotEng = -3360.7690 KinEng = 641.4240 Temp = 296.1254
	+PotEng = -4002.1930 E_bond = 0.3502 E_angle = 4.8183
	+E_dihed = 2.6310 E_impro = 0.0000 E_vdwl = 775.8055
	+E_coul = 14739.1079 E_long = -19524.9059 Press = 7.2384
	+Volume = 11133.0606
	+SHAKE stats (type/ave/delta) on step 2100000
	+ 2 1.09002 4.43953e-07
	+ 4 0.945013 0
	+ 5 1.00001 5.15355e-06
	+ 6 109.47 0.000513606
	+---------------- Step 2100000 ----- CPU = 7024.5299 (sec) ----------------
	+TotEng = -3399.5967 KinEng = 623.0464 Temp = 287.6410
	+PotEng = -4022.6431 E_bond = 0.2302 E_angle = 6.9758
	+E_dihed = 0.4473 E_impro = 0.0000 E_vdwl = 783.7352
	+E_coul = 14711.9181 E_long = -19525.9496 Press = -238.2940
	+Volume = 11098.8240
	+SHAKE stats (type/ave/delta) on step 2105000
	+ 2 1.08986 3.10118e-07
	+ 4 0.944879 0
	+ 5 0.999873 4.46806e-06
	+ 6 109.47 0.000378889
	+---------------- Step 2105000 ----- CPU = 7041.7186 (sec) ----------------
	+TotEng = -3395.9837 KinEng = 645.8999 Temp = 298.1918
	+PotEng = -4041.8837 E_bond = 1.0353 E_angle = 2.0640
	+E_dihed = 0.8545 E_impro = 0.0000 E_vdwl = 727.3026
	+E_coul = 14752.1231 E_long = -19525.2632 Press = -1110.1519
	+Volume = 10948.2781
	+SHAKE stats (type/ave/delta) on step 2110000
	+ 2 1.08997 7.28656e-07
	+ 4 0.94497 0
	+ 5 0.999969 3.70945e-06
	+ 6 109.47 0.00038149
	+---------------- Step 2110000 ----- CPU = 7059.2200 (sec) ----------------
	+TotEng = -3353.9419 KinEng = 640.0573 Temp = 295.4944
	+PotEng = -3993.9992 E_bond = 0.4019 E_angle = 6.8726
	+E_dihed = 0.3116 E_impro = 0.0000 E_vdwl = 776.0306
	+E_coul = 14748.6092 E_long = -19526.2251 Press = 344.0700
	+Volume = 10869.8014
	+SHAKE stats (type/ave/delta) on step 2115000
	+ 2 1.09002 3.63994e-06
	+ 4 0.945019 0
	+ 5 1.00002 5.59969e-06
	+ 6 109.47 0.000540688
	+---------------- Step 2115000 ----- CPU = 7076.8185 (sec) ----------------
	+TotEng = -3320.7190 KinEng = 702.9861 Temp = 324.5467
	+PotEng = -4023.7051 E_bond = 1.0531 E_angle = 3.8440
	+E_dihed = 0.7679 E_impro = 0.0000 E_vdwl = 757.7845
	+E_coul = 14736.4647 E_long = -19523.6194 Press = -413.7079
	+Volume = 11151.8436
	+SHAKE stats (type/ave/delta) on step 2120000
	+ 2 1.09003 6.01434e-08
	+ 4 0.945022 0
	+ 5 1.00002 4.21365e-06
	+ 6 109.47 0.000355023
	+---------------- Step 2120000 ----- CPU = 7094.3836 (sec) ----------------
	+TotEng = -3358.6939 KinEng = 628.1869 Temp = 290.0142
	+PotEng = -3986.8808 E_bond = 0.0809 E_angle = 3.8909
	+E_dihed = 0.4737 E_impro = 0.0000 E_vdwl = 756.3214
	+E_coul = 14776.4791 E_long = -19524.1267 Press = -77.0750
	+Volume = 10988.4758
	+SHAKE stats (type/ave/delta) on step 2125000
	+ 2 1.09004 1.39688e-06
	+ 4 0.945033 0
	+ 5 1.00004 8.36892e-06
	+ 6 109.47 0.000637547
	+---------------- Step 2125000 ----- CPU = 7110.9041 (sec) ----------------
	+TotEng = -3357.8357 KinEng = 672.5182 Temp = 310.4806
	+PotEng = -4030.3539 E_bond = 0.3069 E_angle = 4.3198
	+E_dihed = 0.4194 E_impro = 0.0000 E_vdwl = 799.1236
	+E_coul = 14685.4235 E_long = -19519.9470 Press = 474.1666
	+Volume = 11098.2660
	+SHAKE stats (type/ave/delta) on step 2130000
	+ 2 1.08989 7.50751e-07
	+ 4 0.944907 0
	+ 5 0.999902 4.48291e-06
	+ 6 109.47 0.00043819
	+---------------- Step 2130000 ----- CPU = 7126.0762 (sec) ----------------
	+TotEng = -3451.2447 KinEng = 621.3881 Temp = 286.8754
	+PotEng = -4072.6328 E_bond = 0.3143 E_angle = 5.0840
	+E_dihed = 0.1145 E_impro = 0.0000 E_vdwl = 752.6863
	+E_coul = 14691.2643 E_long = -19522.0962 Press = -676.1134
	+Volume = 10890.6550
	+SHAKE stats (type/ave/delta) on step 2135000
	+ 2 1.09011 2.11322e-06
	+ 4 0.945094 0
	+ 5 1.0001 7.09857e-06
	+ 6 109.47 0.000725092
	+---------------- Step 2135000 ----- CPU = 7141.1543 (sec) ----------------
	+TotEng = -3348.0534 KinEng = 654.3065 Temp = 302.0728
	+PotEng = -4002.3599 E_bond = 0.1847 E_angle = 3.1717
	+E_dihed = 0.1816 E_impro = 0.0000 E_vdwl = 768.4698
	+E_coul = 14749.8712 E_long = -19524.2390 Press = -2.7210
	+Volume = 11152.4215
	+SHAKE stats (type/ave/delta) on step 2140000
	+ 2 1.09005 9.04001e-07
	+ 4 0.945042 0
	+ 5 1.00005 1.01002e-05
	+ 6 109.47 0.000528545
	+---------------- Step 2140000 ----- CPU = 7156.4423 (sec) ----------------
	+TotEng = -3379.6237 KinEng = 615.0269 Temp = 283.9387
	+PotEng = -3994.6507 E_bond = 0.1706 E_angle = 6.0624
	+E_dihed = 1.6325 E_impro = 0.0000 E_vdwl = 790.8089
	+E_coul = 14729.1613 E_long = -19522.4863 Press = 641.2852
	+Volume = 10966.6597
	+SHAKE stats (type/ave/delta) on step 2145000
	+ 2 1.09 2.7391e-06
	+ 4 0.945 0
	+ 5 1 2.09252e-05
	+ 6 109.47 0.00153386
	+---------------- Step 2145000 ----- CPU = 7172.2689 (sec) ----------------
	+TotEng = -3331.2090 KinEng = 676.4462 Temp = 312.2941
	+PotEng = -4007.6553 E_bond = 0.2920 E_angle = 9.0816
	+E_dihed = 0.9216 E_impro = 0.0000 E_vdwl = 694.6891
	+E_coul = 14808.7487 E_long = -19521.3884 Press = -1302.1390
	+Volume = 11054.6601
	+SHAKE stats (type/ave/delta) on step 2150000
	+ 2 1.09005 4.022e-06
	+ 4 0.945046 0
	+ 5 1.00005 1.29247e-05
	+ 6 109.47 0.000716936
	+---------------- Step 2150000 ----- CPU = 7188.5784 (sec) ----------------
	+TotEng = -3340.9549 KinEng = 668.3069 Temp = 308.5364
	+PotEng = -4009.2619 E_bond = 0.2767 E_angle = 4.4910
	+E_dihed = 0.1107 E_impro = 0.0000 E_vdwl = 734.4168
	+E_coul = 14775.9905 E_long = -19524.5475 Press = -971.9506
	+Volume = 11335.0670
	+SHAKE stats (type/ave/delta) on step 2155000
	+ 2 1.08996 1.0202e-06
	+ 4 0.944965 0
	+ 5 0.999963 5.72661e-06
	+ 6 109.47 0.000677354
	+---------------- Step 2155000 ----- CPU = 7204.9535 (sec) ----------------
	+TotEng = -3324.2290 KinEng = 666.6399 Temp = 307.7668
	+PotEng = -3990.8689 E_bond = 0.1825 E_angle = 5.1502
	+E_dihed = 1.8244 E_impro = 0.0000 E_vdwl = 766.3945
	+E_coul = 14760.0167 E_long = -19524.4372 Press = 115.9336
	+Volume = 11113.4450
	+SHAKE stats (type/ave/delta) on step 2160000
	+ 2 1.09001 1.08481e-06
	+ 4 0.945007 0
	+ 5 1.00001 7.71542e-06
	+ 6 109.47 0.000775882
	+---------------- Step 2160000 ----- CPU = 7221.4762 (sec) ----------------
	+TotEng = -3332.6393 KinEng = 698.9042 Temp = 322.6622
	+PotEng = -4031.5436 E_bond = 0.8156 E_angle = 3.9574
	+E_dihed = 0.3880 E_impro = 0.0000 E_vdwl = 813.4880
	+E_coul = 14675.6290 E_long = -19525.8216 Press = 1563.3165
	+Volume = 10799.4450
	+SHAKE stats (type/ave/delta) on step 2165000
	+ 2 1.08994 1.75257e-06
	+ 4 0.944945 0
	+ 5 0.999942 6.71263e-06
	+ 6 109.47 0.000806961
	+---------------- Step 2165000 ----- CPU = 7238.0475 (sec) ----------------
	+TotEng = -3367.0269 KinEng = 630.2441 Temp = 290.9640
	+PotEng = -3997.2710 E_bond = 1.4872 E_angle = 3.3062
	+E_dihed = 0.5196 E_impro = 0.0000 E_vdwl = 774.9145
	+E_coul = 14745.3559 E_long = -19522.8545 Press = 751.6042
	+Volume = 10730.7561
	+SHAKE stats (type/ave/delta) on step 2170000
	+ 2 1.08993 1.38216e-06
	+ 4 0.944943 0
	+ 5 0.999941 6.91707e-06
	+ 6 109.47 0.00060104
	+---------------- Step 2170000 ----- CPU = 7254.6939 (sec) ----------------
	+TotEng = -3440.3684 KinEng = 629.5128 Temp = 290.6264
	+PotEng = -4069.8811 E_bond = 0.3147 E_angle = 3.6641
	+E_dihed = 0.5149 E_impro = 0.0000 E_vdwl = 746.8500
	+E_coul = 14705.3203 E_long = -19526.5451 Press = -811.2938
	+Volume = 10976.9491
	+SHAKE stats (type/ave/delta) on step 2175000
	+ 2 1.09 6.67501e-07
	+ 4 0.945004 0
	+ 5 1 4.29501e-06
	+ 6 109.47 0.000409526
	+---------------- Step 2175000 ----- CPU = 7271.1764 (sec) ----------------
	+TotEng = -3469.8236 KinEng = 630.1748 Temp = 290.9320
	+PotEng = -4099.9985 E_bond = 0.1305 E_angle = 6.4855
	+E_dihed = 0.9457 E_impro = 0.0000 E_vdwl = 787.1722
	+E_coul = 14630.7723 E_long = -19525.5046 Press = -188.9743
	+Volume = 11061.0218
	+SHAKE stats (type/ave/delta) on step 2180000
	+ 2 1.09005 8.62991e-07
	+ 4 0.945044 1.66533e-15
	+ 5 1.00005 9.05559e-06
	+ 6 109.47 0.000756522
	+---------------- Step 2180000 ----- CPU = 7287.1434 (sec) ----------------
	+TotEng = -3398.8676 KinEng = 634.3167 Temp = 292.8442
	+PotEng = -4033.1843 E_bond = 1.2974 E_angle = 3.9600
	+E_dihed = 1.1222 E_impro = 0.0000 E_vdwl = 765.7818
	+E_coul = 14719.2805 E_long = -19524.6262 Press = 281.9714
	+Volume = 10697.7050
	+SHAKE stats (type/ave/delta) on step 2185000
	+ 2 1.08995 2.52484e-06
	+ 4 0.944958 0
	+ 5 0.999956 7.60722e-06
	+ 6 109.47 0.00100897
	+---------------- Step 2185000 ----- CPU = 7303.0680 (sec) ----------------
	+TotEng = -3399.5591 KinEng = 646.5028 Temp = 298.4701
	+PotEng = -4046.0619 E_bond = 1.0313 E_angle = 2.9524
	+E_dihed = 1.1550 E_impro = 0.0000 E_vdwl = 793.5096
	+E_coul = 14680.4549 E_long = -19525.1651 Press = 465.2516
	+Volume = 10894.3215
	+SHAKE stats (type/ave/delta) on step 2190000
	+ 2 1.09004 2.50931e-06
	+ 4 0.945038 0
	+ 5 1.00004 1.17136e-05
	+ 6 109.47 0.00113562
	+---------------- Step 2190000 ----- CPU = 7319.4564 (sec) ----------------
	+TotEng = -3362.1308 KinEng = 654.0801 Temp = 301.9683
	+PotEng = -4016.2109 E_bond = 0.0471 E_angle = 3.6751
	+E_dihed = 0.2707 E_impro = 0.0000 E_vdwl = 738.6552
	+E_coul = 14765.5484 E_long = -19524.4074 Press = -448.7547
	+Volume = 11001.4083
	+SHAKE stats (type/ave/delta) on step 2195000
	+ 2 1.08991 3.33523e-07
	+ 4 0.944923 0
	+ 5 0.99992 5.25494e-06
	+ 6 109.47 0.000356608
	+---------------- Step 2195000 ----- CPU = 7336.7628 (sec) ----------------
	+TotEng = -3365.7916 KinEng = 647.7705 Temp = 299.0554
	+PotEng = -4013.5620 E_bond = 1.4676 E_angle = 4.8451
	+E_dihed = 0.5588 E_impro = 0.0000 E_vdwl = 754.2631
	+E_coul = 14750.8128 E_long = -19525.5095 Press = -271.6425
	+Volume = 11009.0411
	+SHAKE stats (type/ave/delta) on step 2200000
	+ 2 1.09008 1.63836e-07
	+ 4 0.945069 0
	+ 5 1.00007 4.47489e-06
	+ 6 109.47 0.000447775
	+---------------- Step 2200000 ----- CPU = 7353.6484 (sec) ----------------
	+TotEng = -3369.9160 KinEng = 640.1175 Temp = 295.5222
	+PotEng = -4010.0335 E_bond = 0.0814 E_angle = 2.2880
	+E_dihed = 0.4768 E_impro = 0.0000 E_vdwl = 701.5683
	+E_coul = 14808.9002 E_long = -19523.3482 Press = -1385.0053
	+Volume = 11071.9891
	+SHAKE stats (type/ave/delta) on step 2205000
	+ 2 1.08986 1.40417e-06
	+ 4 0.944883 0
	+ 5 0.999876 6.48709e-06
	+ 6 109.47 0.000537868
	+---------------- Step 2205000 ----- CPU = 7370.4115 (sec) ----------------
	+TotEng = -3382.8664 KinEng = 634.0431 Temp = 292.7179
	+PotEng = -4016.9095 E_bond = 1.3530 E_angle = 3.5088
	+E_dihed = 0.3763 E_impro = 0.0000 E_vdwl = 774.2741
	+E_coul = 14728.6022 E_long = -19525.0239 Press = 239.3187
	+Volume = 10983.1890
	+SHAKE stats (type/ave/delta) on step 2210000
	+ 2 1.09002 1.20484e-06
	+ 4 0.945018 0
	+ 5 1.00002 6.56433e-06
	+ 6 109.47 0.000534088
	+---------------- Step 2210000 ----- CPU = 7387.6549 (sec) ----------------
	+TotEng = -3456.9988 KinEng = 617.9761 Temp = 285.3002
	+PotEng = -4074.9749 E_bond = 0.3347 E_angle = 2.2581
	+E_dihed = 0.3391 E_impro = 0.0000 E_vdwl = 784.8147
	+E_coul = 14661.4542 E_long = -19524.1757 Press = -118.3040
	+Volume = 10952.6610
	+SHAKE stats (type/ave/delta) on step 2215000
	+ 2 1.08998 5.29171e-06
	+ 4 0.944986 0
	+ 5 0.999985 1.7662e-05
	+ 6 109.47 0.00114476
	+---------------- Step 2215000 ----- CPU = 7405.0266 (sec) ----------------
	+TotEng = -3329.0436 KinEng = 667.7175 Temp = 308.2643
	+PotEng = -3996.7611 E_bond = 0.8195 E_angle = 3.2551
	+E_dihed = 0.1884 E_impro = 0.0000 E_vdwl = 744.5245
	+E_coul = 14780.8211 E_long = -19526.3698 Press = -413.5902
	+Volume = 11273.5372
	+SHAKE stats (type/ave/delta) on step 2220000
	+ 2 1.09003 2.78121e-06
	+ 4 0.945026 0
	+ 5 1.00003 7.07922e-06
	+ 6 109.47 0.00058961
	+---------------- Step 2220000 ----- CPU = 7422.5030 (sec) ----------------
	+TotEng = -3417.5170 KinEng = 643.4033 Temp = 297.0392
	+PotEng = -4060.9203 E_bond = 0.6463 E_angle = 3.0264
	+E_dihed = 1.1957 E_impro = 0.0000 E_vdwl = 795.4078
	+E_coul = 14664.3846 E_long = -19525.5811 Press = 351.0519
	+Volume = 10964.0263
	+SHAKE stats (type/ave/delta) on step 2225000
	+ 2 1.08991 6.8462e-07
	+ 4 0.944923 0
	+ 5 0.99992 4.46818e-06
	+ 6 109.47 0.000392355
	+---------------- Step 2225000 ----- CPU = 7440.6553 (sec) ----------------
	+TotEng = -3411.7842 KinEng = 649.5257 Temp = 299.8657
	+PotEng = -4061.3100 E_bond = 1.1757 E_angle = 1.6490
	+E_dihed = 0.4729 E_impro = 0.0000 E_vdwl = 750.7067
	+E_coul = 14708.7218 E_long = -19524.0361 Press = -937.6702
	+Volume = 11049.5744
	+SHAKE stats (type/ave/delta) on step 2230000
	+ 2 1.09001 1.25565e-06
	+ 4 0.945012 1.66533e-15
	+ 5 1.00001 6.00831e-06
	+ 6 109.47 0.000613512
	+---------------- Step 2230000 ----- CPU = 7457.8768 (sec) ----------------
	+TotEng = -3342.8238 KinEng = 691.7660 Temp = 319.3667
	+PotEng = -4034.5898 E_bond = 2.8983 E_angle = 4.2297
	+E_dihed = 0.1657 E_impro = 0.0000 E_vdwl = 744.4355
	+E_coul = 14737.0888 E_long = -19523.4077 Press = -918.0102
	+Volume = 11175.0908
	+SHAKE stats (type/ave/delta) on step 2235000
	+ 2 1.09005 2.09696e-07
	+ 4 0.945046 1.22125e-15
	+ 5 1.00005 4.89321e-06
	+ 6 109.47 0.000432911
	+---------------- Step 2235000 ----- CPU = 7475.7196 (sec) ----------------
	+TotEng = -3419.2777 KinEng = 635.6317 Temp = 293.4513
	+PotEng = -4054.9094 E_bond = 1.5120 E_angle = 5.3933
	+E_dihed = 0.4271 E_impro = 0.0000 E_vdwl = 761.9466
	+E_coul = 14700.9921 E_long = -19525.1804 Press = -223.8503
	+Volume = 10771.7565
	+SHAKE stats (type/ave/delta) on step 2240000
	+ 2 1.08991 2.39835e-06
	+ 4 0.944922 0
	+ 5 0.999919 6.51317e-06
	+ 6 109.47 0.000553718
	+---------------- Step 2240000 ----- CPU = 7492.8545 (sec) ----------------
	+TotEng = -3316.8877 KinEng = 657.5131 Temp = 303.5532
	+PotEng = -3974.4009 E_bond = 0.2509 E_angle = 5.7872
	+E_dihed = 0.6543 E_impro = 0.0000 E_vdwl = 757.4825
	+E_coul = 14785.3174 E_long = -19523.8931 Press = 213.4120
	+Volume = 11010.6301
	+SHAKE stats (type/ave/delta) on step 2245000
	+ 2 1.0899 7.95115e-07
	+ 4 0.944909 0
	+ 5 0.999904 4.85049e-06
	+ 6 109.47 0.000477436
	+---------------- Step 2245000 ----- CPU = 7510.0344 (sec) ----------------
	+TotEng = -3377.0762 KinEng = 671.6469 Temp = 310.0784
	+PotEng = -4048.7231 E_bond = 0.4786 E_angle = 5.2104
	+E_dihed = 1.2317 E_impro = 0.0000 E_vdwl = 811.0081
	+E_coul = 14660.2509 E_long = -19526.9028 Press = 634.6452
	+Volume = 11058.1359
	+SHAKE stats (type/ave/delta) on step 2250000
	+ 2 1.09008 2.37584e-06
	+ 4 0.945067 0
	+ 5 1.00007 1.24831e-05
	+ 6 109.47 0.000688337
	+---------------- Step 2250000 ----- CPU = 7527.4255 (sec) ----------------
	+TotEng = -3415.6311 KinEng = 620.1605 Temp = 286.3087
	+PotEng = -4035.7916 E_bond = 0.0073 E_angle = 3.4544
	+E_dihed = 2.0128 E_impro = 0.0000 E_vdwl = 765.8996
	+E_coul = 14717.8608 E_long = -19525.0264 Press = -196.7652
	+Volume = 10962.1762
	+SHAKE stats (type/ave/delta) on step 2255000
	+ 2 1.08996 5.43887e-07
	+ 4 0.944967 0
	+ 5 0.999966 4.99675e-06
	+ 6 109.47 0.000483831
	+---------------- Step 2255000 ----- CPU = 7543.6818 (sec) ----------------
	+TotEng = -3372.1546 KinEng = 661.6780 Temp = 305.4760
	+PotEng = -4033.8326 E_bond = 0.4658 E_angle = 3.6639
	+E_dihed = 0.0728 E_impro = 0.0000 E_vdwl = 773.0667
	+E_coul = 14712.1688 E_long = -19523.2705 Press = 108.5527
	+Volume = 10940.8818
	+SHAKE stats (type/ave/delta) on step 2260000
	+ 2 1.08998 2.05938e-06
	+ 4 0.944985 0
	+ 5 0.999985 5.92273e-06
	+ 6 109.47 0.000753611
	+---------------- Step 2260000 ----- CPU = 7559.5370 (sec) ----------------
	+TotEng = -3342.3663 KinEng = 653.0789 Temp = 301.5061
	+PotEng = -3995.4453 E_bond = 0.0171 E_angle = 4.0003
	+E_dihed = 0.5917 E_impro = 0.0000 E_vdwl = 776.4476
	+E_coul = 14746.7028 E_long = -19523.2048 Press = 231.7422
	+Volume = 11079.2112
	+SHAKE stats (type/ave/delta) on step 2265000
	+ 2 1.08998 1.50027e-06
	+ 4 0.944987 0
	+ 5 0.999987 4.31318e-06
	+ 6 109.47 0.00036787
	+---------------- Step 2265000 ----- CPU = 7575.4233 (sec) ----------------
	+TotEng = -3327.4005 KinEng = 681.4681 Temp = 314.6125
	+PotEng = -4008.8686 E_bond = 0.3567 E_angle = 4.9960
	+E_dihed = 2.3923 E_impro = 0.0000 E_vdwl = 746.4300
	+E_coul = 14758.8299 E_long = -19521.8735 Press = 54.7403
	+Volume = 10808.9322
	+SHAKE stats (type/ave/delta) on step 2270000
	+ 2 1.08996 5.89205e-07
	+ 4 0.944962 0
	+ 5 0.999961 5.9866e-06
	+ 6 109.47 0.000459733
	+---------------- Step 2270000 ----- CPU = 7591.4221 (sec) ----------------
	+TotEng = -3399.7965 KinEng = 600.7652 Temp = 277.3545
	+PotEng = -4000.5616 E_bond = 0.4610 E_angle = 2.8930
	+E_dihed = 1.1930 E_impro = 0.0000 E_vdwl = 763.1450
	+E_coul = 14754.6997 E_long = -19522.9534 Press = 260.8079
	+Volume = 10855.2044
	+SHAKE stats (type/ave/delta) on step 2275000
	+ 2 1.08996 1.80698e-06
	+ 4 0.944967 0
	+ 5 0.999966 1.60425e-05
	+ 6 109.47 0.00121607
	+---------------- Step 2275000 ----- CPU = 7607.4165 (sec) ----------------
	+TotEng = -3351.3263 KinEng = 650.2607 Temp = 300.2050
	+PotEng = -4001.5870 E_bond = 0.0779 E_angle = 1.2239
	+E_dihed = 0.0827 E_impro = 0.0000 E_vdwl = 741.8126
	+E_coul = 14780.5831 E_long = -19525.3672 Press = -617.6337
	+Volume = 11216.5405
	+SHAKE stats (type/ave/delta) on step 2280000
	+ 2 1.09 4.3796e-07
	+ 4 0.945 0
	+ 5 1 6.7495e-06
	+ 6 109.47 0.000606573
	+---------------- Step 2280000 ----- CPU = 7624.3831 (sec) ----------------
	+TotEng = -3416.4506 KinEng = 625.9926 Temp = 289.0012
	+PotEng = -4042.4431 E_bond = 0.0299 E_angle = 3.1447
	+E_dihed = 0.4727 E_impro = 0.0000 E_vdwl = 781.6755
	+E_coul = 14695.7909 E_long = -19523.5569 Press = 199.5977
	+Volume = 10965.2360
	+SHAKE stats (type/ave/delta) on step 2285000
	+ 2 1.09011 1.29915e-06
	+ 4 0.945091 0
	+ 5 1.0001 8.79736e-06
	+ 6 109.47 0.000725353
	+---------------- Step 2285000 ----- CPU = 7641.6276 (sec) ----------------
	+TotEng = -3400.6935 KinEng = 636.0727 Temp = 293.6549
	+PotEng = -4036.7662 E_bond = 0.8570 E_angle = 2.1738
	+E_dihed = 1.0121 E_impro = 0.0000 E_vdwl = 742.4221
	+E_coul = 14740.8050 E_long = -19524.0363 Press = -821.9771
	+Volume = 11041.7466
	+SHAKE stats (type/ave/delta) on step 2290000
	+ 2 1.08983 4.48892e-07
	+ 4 0.944855 0
	+ 5 0.999847 3.8455e-06
	+ 6 109.47 0.000361219
	+---------------- Step 2290000 ----- CPU = 7658.8036 (sec) ----------------
	+TotEng = -3373.7777 KinEng = 671.2037 Temp = 309.8738
	+PotEng = -4044.9814 E_bond = 0.0778 E_angle = 2.4518
	+E_dihed = 0.2016 E_impro = 0.0000 E_vdwl = 773.2252
	+E_coul = 14702.5294 E_long = -19523.4672 Press = 351.5607
	+Volume = 10767.6354
	+SHAKE stats (type/ave/delta) on step 2295000
	+ 2 1.09001 9.32835e-08
	+ 4 0.945006 0
	+ 5 1.00001 4.04803e-06
	+ 6 109.47 0.00036962
	+---------------- Step 2295000 ----- CPU = 7676.6226 (sec) ----------------
	+TotEng = -3341.0923 KinEng = 660.3695 Temp = 304.8720
	+PotEng = -4001.4619 E_bond = 0.4047 E_angle = 3.0693
	+E_dihed = 1.3052 E_impro = 0.0000 E_vdwl = 769.0327
	+E_coul = 14746.0427 E_long = -19521.3165 Press = 267.3597
	+Volume = 10854.3910
	+SHAKE stats (type/ave/delta) on step 2300000
	+ 2 1.08999 9.64321e-07
	+ 4 0.944995 0
	+ 5 0.999995 7.41289e-06
	+ 6 109.47 0.000568952
	+---------------- Step 2300000 ----- CPU = 7693.9009 (sec) ----------------
	+TotEng = -3399.9520 KinEng = 621.2770 Temp = 286.8241
	+PotEng = -4021.2290 E_bond = 0.2563 E_angle = 2.6865
	+E_dihed = 0.6389 E_impro = 0.0000 E_vdwl = 727.4045
	+E_coul = 14774.0689 E_long = -19526.2841 Press = -1132.4637
	+Volume = 11256.1706
	+SHAKE stats (type/ave/delta) on step 2305000
	+ 2 1.08998 2.13698e-06
	+ 4 0.944985 0
	+ 5 0.999985 5.21219e-06
	+ 6 109.47 0.000537912
	+---------------- Step 2305000 ----- CPU = 7711.0902 (sec) ----------------
	+TotEng = -3358.8128 KinEng = 682.4018 Temp = 315.0436
	+PotEng = -4041.2146 E_bond = 0.1290 E_angle = 4.0630
	+E_dihed = 1.2727 E_impro = 0.0000 E_vdwl = 775.6084
	+E_coul = 14702.6465 E_long = -19524.9343 Press = 37.4256
	+Volume = 11049.8833
	+SHAKE stats (type/ave/delta) on step 2310000
	+ 2 1.08996 1.23584e-06
	+ 4 0.944963 0
	+ 5 0.999962 4.09401e-06
	+ 6 109.47 0.00049623
	+---------------- Step 2310000 ----- CPU = 7728.0658 (sec) ----------------
	+TotEng = -3360.9080 KinEng = 617.9330 Temp = 285.2803
	+PotEng = -3978.8410 E_bond = 1.4262 E_angle = 3.6983
	+E_dihed = 0.0867 E_impro = 0.0000 E_vdwl = 754.2350
	+E_coul = 14787.9117 E_long = -19526.1990 Press = -83.8341
	+Volume = 11154.6890
	+SHAKE stats (type/ave/delta) on step 2315000
	+ 2 1.08991 2.68502e-07
	+ 4 0.944924 0
	+ 5 0.99992 4.92924e-06
	+ 6 109.47 0.000364364
	+---------------- Step 2315000 ----- CPU = 7744.5389 (sec) ----------------
	+TotEng = -3380.7274 KinEng = 667.6914 Temp = 308.2522
	+PotEng = -4048.4187 E_bond = 1.0426 E_angle = 5.3748
	+E_dihed = 0.3250 E_impro = 0.0000 E_vdwl = 797.6668
	+E_coul = 14672.5530 E_long = -19525.3809 Press = 453.3364
	+Volume = 10954.8819
	+SHAKE stats (type/ave/delta) on step 2320000
	+ 2 1.08997 3.1966e-06
	+ 4 0.944974 0
	+ 5 0.999974 6.81053e-06
	+ 6 109.47 0.000768356
	+---------------- Step 2320000 ----- CPU = 7761.4044 (sec) ----------------
	+TotEng = -3368.8714 KinEng = 674.6270 Temp = 311.4542
	+PotEng = -4043.4984 E_bond = 1.1388 E_angle = 5.2463
	+E_dihed = 1.6567 E_impro = 0.0000 E_vdwl = 752.4293
	+E_coul = 14721.7746 E_long = -19525.7443 Press = -427.4773
	+Volume = 10993.5787
	+SHAKE stats (type/ave/delta) on step 2325000
	+ 2 1.09009 2.07192e-06
	+ 4 0.945074 0
	+ 5 1.00008 6.17944e-06
	+ 6 109.47 0.00049149
	+---------------- Step 2325000 ----- CPU = 7778.2763 (sec) ----------------
	+TotEng = -3414.6586 KinEng = 634.7394 Temp = 293.0393
	+PotEng = -4049.3980 E_bond = 0.2845 E_angle = 3.7730
	+E_dihed = 0.0399 E_impro = 0.0000 E_vdwl = 754.4113
	+E_coul = 14716.7735 E_long = -19524.6802 Press = -98.3885
	+Volume = 10555.3246
	+SHAKE stats (type/ave/delta) on step 2330000
	+ 2 1.08996 9.07514e-07
	+ 4 0.94497 0
	+ 5 0.999968 3.63818e-06
	+ 6 109.47 0.000354044
	+---------------- Step 2330000 ----- CPU = 7796.0374 (sec) ----------------
	+TotEng = -3368.9121 KinEng = 660.0258 Temp = 304.7133
	+PotEng = -4028.9379 E_bond = 0.4773 E_angle = 4.1917
	+E_dihed = 0.6033 E_impro = 0.0000 E_vdwl = 752.7427
	+E_coul = 14738.5713 E_long = -19525.5241 Press = -25.7537
	+Volume = 10733.8236
	+SHAKE stats (type/ave/delta) on step 2335000
	+ 2 1.09003 1.64657e-06
	+ 4 0.945023 0
	+ 5 1.00002 8.99136e-06
	+ 6 109.47 0.00073786
	+---------------- Step 2335000 ----- CPU = 7812.6702 (sec) ----------------
	+TotEng = -3344.9516 KinEng = 646.3029 Temp = 298.3778
	+PotEng = -3991.2545 E_bond = 0.0519 E_angle = 2.3062
	+E_dihed = 0.1041 E_impro = 0.0000 E_vdwl = 717.8616
	+E_coul = 14813.2607 E_long = -19524.8390 Press = -525.4858
	+Volume = 10946.2165
	+SHAKE stats (type/ave/delta) on step 2340000
	+ 2 1.09008 2.85029e-07
	+ 4 0.945069 0
	+ 5 1.00007 4.68959e-06
	+ 6 109.47 0.000406733
	+---------------- Step 2340000 ----- CPU = 7829.5239 (sec) ----------------
	+TotEng = -3419.1697 KinEng = 652.1707 Temp = 301.0868
	+PotEng = -4071.3404 E_bond = 0.1184 E_angle = 3.7498
	+E_dihed = 0.3422 E_impro = 0.0000 E_vdwl = 786.5298
	+E_coul = 14662.9515 E_long = -19525.0321 Press = -361.6710
	+Volume = 11008.9967
	+SHAKE stats (type/ave/delta) on step 2345000
	+ 2 1.09003 1.83286e-06
	+ 4 0.945029 0
	+ 5 1.00003 1.09152e-05
	+ 6 109.47 0.00110948
	+---------------- Step 2345000 ----- CPU = 7846.8389 (sec) ----------------
	+TotEng = -3385.9796 KinEng = 652.5993 Temp = 301.2847
	+PotEng = -4038.5789 E_bond = 0.3419 E_angle = 3.3658
	+E_dihed = 1.0882 E_impro = 0.0000 E_vdwl = 750.7891
	+E_coul = 14730.9367 E_long = -19525.1007 Press = -593.3557
	+Volume = 11073.2603
	+SHAKE stats (type/ave/delta) on step 2350000
	+ 2 1.09 3.27511e-06
	+ 4 0.945004 0
	+ 5 1 7.16436e-06
	+ 6 109.47 0.000848847
	+---------------- Step 2350000 ----- CPU = 7864.4738 (sec) ----------------
	+TotEng = -3322.7004 KinEng = 672.5974 Temp = 310.5172
	+PotEng = -3995.2978 E_bond = 0.1017 E_angle = 2.1572
	+E_dihed = 0.4190 E_impro = 0.0000 E_vdwl = 691.0776
	+E_coul = 14834.8544 E_long = -19523.9078 Press = -1024.0783
	+Volume = 10880.0503
	+SHAKE stats (type/ave/delta) on step 2355000
	+ 2 1.0901 8.42599e-08
	+ 4 0.945083 0
	+ 5 1.00009 3.81834e-06
	+ 6 109.47 0.000354101
	+---------------- Step 2355000 ----- CPU = 7881.5029 (sec) ----------------
	+TotEng = -3383.0976 KinEng = 659.5790 Temp = 304.5070
	+PotEng = -4042.6766 E_bond = 0.1701 E_angle = 3.7119
	+E_dihed = 1.4067 E_impro = 0.0000 E_vdwl = 761.3503
	+E_coul = 14712.6489 E_long = -19521.9646 Press = -40.9587
	+Volume = 10753.0607
	+SHAKE stats (type/ave/delta) on step 2360000
	+ 2 1.09011 4.02983e-06
	+ 4 0.945095 0
	+ 5 1.0001 1.39973e-05
	+ 6 109.47 0.000911942
	+---------------- Step 2360000 ----- CPU = 7898.5855 (sec) ----------------
	+TotEng = -3320.2992 KinEng = 696.4966 Temp = 321.5507
	+PotEng = -4016.7958 E_bond = 0.0997 E_angle = 3.2410
	+E_dihed = 0.1185 E_impro = 0.0000 E_vdwl = 771.3212
	+E_coul = 14731.9029 E_long = -19523.4791 Press = 80.3958
	+Volume = 10960.7997
	+SHAKE stats (type/ave/delta) on step 2365000
	+ 2 1.09 8.15296e-07
	+ 4 0.945003 0
	+ 5 1 9.56751e-06
	+ 6 109.47 0.000728504
	+---------------- Step 2365000 ----- CPU = 7915.6765 (sec) ----------------
	+TotEng = -3311.5648 KinEng = 668.5212 Temp = 308.6353
	+PotEng = -3980.0860 E_bond = 0.0370 E_angle = 2.5501
	+E_dihed = 0.4897 E_impro = 0.0000 E_vdwl = 762.8404
	+E_coul = 14778.4424 E_long = -19524.4456 Press = 284.5654
	+Volume = 10963.4946
	+SHAKE stats (type/ave/delta) on step 2370000
	+ 2 1.09001 5.79344e-07
	+ 4 0.945007 0
	+ 5 1.00001 3.73951e-06
	+ 6 109.47 0.000353594
	+---------------- Step 2370000 ----- CPU = 7932.6680 (sec) ----------------
	+TotEng = -3409.4724 KinEng = 663.7273 Temp = 306.4221
	+PotEng = -4073.1997 E_bond = 0.1621 E_angle = 2.1055
	+E_dihed = 0.6402 E_impro = 0.0000 E_vdwl = 758.5768
	+E_coul = 14688.9133 E_long = -19523.5976 Press = -656.6770
	+Volume = 10942.5463
	+SHAKE stats (type/ave/delta) on step 2375000
	+ 2 1.08996 1.10262e-06
	+ 4 0.944962 0
	+ 5 0.99996 7.19664e-06
	+ 6 109.47 0.000404937
	+---------------- Step 2375000 ----- CPU = 7949.8744 (sec) ----------------
	+TotEng = -3376.5190 KinEng = 647.8837 Temp = 299.1077
	+PotEng = -4024.4028 E_bond = 0.2539 E_angle = 3.3075
	+E_dihed = 0.1879 E_impro = 0.0000 E_vdwl = 757.9585
	+E_coul = 14738.0432 E_long = -19524.1539 Press = -67.0943
	+Volume = 10897.4252
	+SHAKE stats (type/ave/delta) on step 2380000
	+ 2 1.08995 9.30097e-07
	+ 4 0.94496 0
	+ 5 0.999958 7.76967e-06
	+ 6 109.47 0.000546457
	+---------------- Step 2380000 ----- CPU = 7965.4314 (sec) ----------------
	+TotEng = -3368.0751 KinEng = 653.8628 Temp = 301.8680
	+PotEng = -4021.9379 E_bond = 1.0994 E_angle = 5.3212
	+E_dihed = 0.3266 E_impro = 0.0000 E_vdwl = 763.9498
	+E_coul = 14732.5068 E_long = -19525.1418 Press = -109.4376
	+Volume = 10944.9510
	+SHAKE stats (type/ave/delta) on step 2385000
	+ 2 1.08987 9.29752e-07
	+ 4 0.944887 0
	+ 5 0.999882 5.81673e-06
	+ 6 109.47 0.000465298
	+---------------- Step 2385000 ----- CPU = 7981.1178 (sec) ----------------
	+TotEng = -3382.5930 KinEng = 658.3421 Temp = 303.9359
	+PotEng = -4040.9350 E_bond = 1.6524 E_angle = 3.4424
	+E_dihed = 0.3587 E_impro = 0.0000 E_vdwl = 851.8333
	+E_coul = 14627.4539 E_long = -19525.6758 Press = 1670.5634
	+Volume = 10955.2415
	+SHAKE stats (type/ave/delta) on step 2390000
	+ 2 1.08993 8.6805e-07
	+ 4 0.944938 0
	+ 5 0.999936 5.2948e-06
	+ 6 109.47 0.000548264
	+---------------- Step 2390000 ----- CPU = 7996.9577 (sec) ----------------
	+TotEng = -3326.0123 KinEng = 635.7513 Temp = 293.5065
	+PotEng = -3961.7637 E_bond = 2.6008 E_angle = 6.0141
	+E_dihed = 0.2345 E_impro = 0.0000 E_vdwl = 708.0928
	+E_coul = 14846.8489 E_long = -19525.5548 Press = -918.9403
	+Volume = 11076.0018
	+SHAKE stats (type/ave/delta) on step 2395000
	+ 2 1.09006 1.32073e-06
	+ 4 0.945053 0
	+ 5 1.00006 7.23604e-06
	+ 6 109.47 0.000699858
	+---------------- Step 2395000 ----- CPU = 8012.2923 (sec) ----------------
	+TotEng = -3368.2674 KinEng = 660.4014 Temp = 304.8867
	+PotEng = -4028.6688 E_bond = 1.2481 E_angle = 1.3343
	+E_dihed = 0.4636 E_impro = 0.0000 E_vdwl = 731.9947
	+E_coul = 14762.0441 E_long = -19525.7536 Press = -767.8702
	+Volume = 11092.4508
	+SHAKE stats (type/ave/delta) on step 2400000
	+ 2 1.09009 3.76484e-07
	+ 4 0.945075 0
	+ 5 1.00008 4.71543e-06
	+ 6 109.47 0.000380906
	+---------------- Step 2400000 ----- CPU = 8027.5712 (sec) ----------------
	+TotEng = -3309.2793 KinEng = 651.1281 Temp = 300.6055
	+PotEng = -3960.4074 E_bond = 0.3629 E_angle = 3.5558
	+E_dihed = 0.3627 E_impro = 0.0000 E_vdwl = 762.7789
	+E_coul = 14795.1805 E_long = -19522.6481 Press = 399.3323
	+Volume = 11034.7281
	+SHAKE stats (type/ave/delta) on step 2405000
	+ 2 1.08997 3.76451e-07
	+ 4 0.944971 0
	+ 5 0.99997 7.48701e-06
	+ 6 109.47 0.000490968
	+---------------- Step 2405000 ----- CPU = 8043.9152 (sec) ----------------
	+TotEng = -3372.1319 KinEng = 642.2733 Temp = 296.5175
	+PotEng = -4014.4053 E_bond = 0.6181 E_angle = 3.0160
	+E_dihed = 0.6225 E_impro = 0.0000 E_vdwl = 799.4718
	+E_coul = 14706.8003 E_long = -19524.9340 Press = 1320.4242
	+Volume = 10597.2101
	+SHAKE stats (type/ave/delta) on step 2410000
	+ 2 1.08994 9.46476e-07
	+ 4 0.944949 0
	+ 5 0.999946 5.46698e-06
	+ 6 109.47 0.000520235
	+---------------- Step 2410000 ----- CPU = 8060.4525 (sec) ----------------
	+TotEng = -3365.0954 KinEng = 624.2371 Temp = 288.1908
	+PotEng = -3989.3325 E_bond = 0.0454 E_angle = 2.2937
	+E_dihed = 0.2333 E_impro = 0.0000 E_vdwl = 716.8241
	+E_coul = 14814.4698 E_long = -19523.1988 Press = -606.2366
	+Volume = 10848.1948
	+SHAKE stats (type/ave/delta) on step 2415000
	+ 2 1.08995 1.13831e-06
	+ 4 0.94496 0
	+ 5 0.999959 9.44972e-06
	+ 6 109.47 0.00104595
	+---------------- Step 2415000 ----- CPU = 8077.2743 (sec) ----------------
	+TotEng = -3386.0122 KinEng = 623.8781 Temp = 288.0250
	+PotEng = -4009.8902 E_bond = 0.4936 E_angle = 3.4138
	+E_dihed = 0.7328 E_impro = 0.0000 E_vdwl = 815.3798
	+E_coul = 14695.0279 E_long = -19524.9382 Press = 891.1489
	+Volume = 11175.5228
	+SHAKE stats (type/ave/delta) on step 2420000
	+ 2 1.09006 3.34295e-07
	+ 4 0.945056 0
	+ 5 1.00006 5.35324e-06
	+ 6 109.47 0.000455373
	+---------------- Step 2420000 ----- CPU = 8094.2362 (sec) ----------------
	+TotEng = -3428.6159 KinEng = 618.9951 Temp = 285.7707
	+PotEng = -4047.6110 E_bond = 0.7419 E_angle = 2.1983
	+E_dihed = 1.0029 E_impro = 0.0000 E_vdwl = 821.2706
	+E_coul = 14651.0115 E_long = -19523.8362 Press = 939.3754
	+Volume = 10923.1823
	+SHAKE stats (type/ave/delta) on step 2425000
	+ 2 1.09016 8.13321e-08
	+ 4 0.945137 0
	+ 5 1.00015 3.27208e-06
	+ 6 109.47 0.000328122
	+---------------- Step 2425000 ----- CPU = 8111.2285 (sec) ----------------
	+TotEng = -3328.6320 KinEng = 674.6537 Temp = 311.4665
	+PotEng = -4003.2857 E_bond = 0.2144 E_angle = 4.3394
	+E_dihed = 0.1263 E_impro = 0.0000 E_vdwl = 733.5522
	+E_coul = 14783.2063 E_long = -19524.7244 Press = -580.4101
	+Volume = 11043.4383
	+SHAKE stats (type/ave/delta) on step 2430000
	+ 2 1.09001 7.08232e-07
	+ 4 0.945006 0
	+ 5 1.00001 5.68864e-06
	+ 6 109.47 0.000449183
	+---------------- Step 2430000 ----- CPU = 8127.8547 (sec) ----------------
	+TotEng = -3357.4644 KinEng = 650.5124 Temp = 300.3212
	+PotEng = -4007.9768 E_bond = 0.5316 E_angle = 3.3694
	+E_dihed = 1.5374 E_impro = 0.0000 E_vdwl = 779.4817
	+E_coul = 14731.7672 E_long = -19524.6641 Press = 393.2365
	+Volume = 10802.2411
	+SHAKE stats (type/ave/delta) on step 2435000
	+ 2 1.08995 2.21424e-06
	+ 4 0.944958 0
	+ 5 0.999956 7.35947e-06
	+ 6 109.47 0.000791174
	+---------------- Step 2435000 ----- CPU = 8145.2146 (sec) ----------------
	+TotEng = -3403.2345 KinEng = 659.3468 Temp = 304.3998
	+PotEng = -4062.5813 E_bond = 0.4899 E_angle = 4.7088
	+E_dihed = 0.9247 E_impro = 0.0000 E_vdwl = 809.2569
	+E_coul = 14645.0046 E_long = -19522.9663 Press = 666.4326
	+Volume = 10960.1427
	+SHAKE stats (type/ave/delta) on step 2440000
	+ 2 1.09002 1.96614e-06
	+ 4 0.945019 0
	+ 5 1.00002 7.93351e-06
	+ 6 109.47 0.000769918
	+---------------- Step 2440000 ----- CPU = 8161.9194 (sec) ----------------
	+TotEng = -3360.3660 KinEng = 659.6174 Temp = 304.5247
	+PotEng = -4019.9834 E_bond = 0.1551 E_angle = 8.6354
	+E_dihed = 0.9820 E_impro = 0.0000 E_vdwl = 776.7823
	+E_coul = 14716.2670 E_long = -19522.8052 Press = 271.0160
	+Volume = 10896.8951
	+SHAKE stats (type/ave/delta) on step 2445000
	+ 2 1.08997 1.95275e-06
	+ 4 0.944975 0
	+ 5 0.999975 6.40918e-06
	+ 6 109.47 0.000567257
	+---------------- Step 2445000 ----- CPU = 8179.4648 (sec) ----------------
	+TotEng = -3409.5667 KinEng = 623.7699 Temp = 287.9750
	+PotEng = -4033.3366 E_bond = 0.3090 E_angle = 4.9227
	+E_dihed = 0.7364 E_impro = 0.0000 E_vdwl = 788.8962
	+E_coul = 14697.4253 E_long = -19525.6262 Press = 684.1398
	+Volume = 10735.0062
	+SHAKE stats (type/ave/delta) on step 2450000
	+ 2 1.09002 4.12206e-06
	+ 4 0.945019 0
	+ 5 1.00002 9.45919e-06
	+ 6 109.47 0.000862958
	+---------------- Step 2450000 ----- CPU = 8196.8539 (sec) ----------------
	+TotEng = -3353.9753 KinEng = 661.3793 Temp = 305.3382
	+PotEng = -4015.3546 E_bond = 0.4021 E_angle = 7.0058
	+E_dihed = 0.4128 E_impro = 0.0000 E_vdwl = 701.2734
	+E_coul = 14799.0106 E_long = -19523.4594 Press = -1176.6152
	+Volume = 11055.0223
	+SHAKE stats (type/ave/delta) on step 2455000
	+ 2 1.08994 1.14116e-06
	+ 4 0.944944 0
	+ 5 0.999942 5.28283e-06
	+ 6 109.47 0.000453238
	+---------------- Step 2455000 ----- CPU = 8213.9807 (sec) ----------------
	+TotEng = -3332.7907 KinEng = 685.6286 Temp = 316.5333
	+PotEng = -4018.4193 E_bond = 0.2638 E_angle = 5.4801
	+E_dihed = 0.3360 E_impro = 0.0000 E_vdwl = 760.1796
	+E_coul = 14739.3877 E_long = -19524.0665 Press = 56.1842
	+Volume = 10913.5152
	+SHAKE stats (type/ave/delta) on step 2460000
	+ 2 1.08999 1.36825e-06
	+ 4 0.944992 0
	+ 5 0.999992 5.0658e-06
	+ 6 109.47 0.000464407
	+---------------- Step 2460000 ----- CPU = 8230.9411 (sec) ----------------
	+TotEng = -3367.1322 KinEng = 616.9089 Temp = 284.8076
	+PotEng = -3984.0412 E_bond = 0.0589 E_angle = 3.0877
	+E_dihed = 0.1654 E_impro = 0.0000 E_vdwl = 743.5311
	+E_coul = 14794.2782 E_long = -19525.1624 Press = -6.1637
	+Volume = 10951.9328
	+SHAKE stats (type/ave/delta) on step 2465000
	+ 2 1.09006 1.67767e-06
	+ 4 0.94505 0
	+ 5 1.00005 5.57303e-06
	+ 6 109.47 0.000462166
	+---------------- Step 2465000 ----- CPU = 8247.7893 (sec) ----------------
	+TotEng = -3440.7430 KinEng = 617.1934 Temp = 284.9389
	+PotEng = -4057.9364 E_bond = 1.2502 E_angle = 2.8815
	+E_dihed = 1.0712 E_impro = 0.0000 E_vdwl = 833.7511
	+E_coul = 14627.0402 E_long = -19523.9306 Press = 1593.2942
	+Volume = 10713.3461
	+SHAKE stats (type/ave/delta) on step 2470000
	+ 2 1.0899 5.35326e-07
	+ 4 0.944911 0
	+ 5 0.999906 4.45796e-06
	+ 6 109.47 0.000374872
	+---------------- Step 2470000 ----- CPU = 8264.8736 (sec) ----------------
	+TotEng = -3358.4435 KinEng = 646.9547 Temp = 298.6788
	+PotEng = -4005.3982 E_bond = 0.4686 E_angle = 2.8292
	+E_dihed = 0.3587 E_impro = 0.0000 E_vdwl = 764.9961
	+E_coul = 14752.2650 E_long = -19526.3158 Press = 191.0275
	+Volume = 10985.2779
	+SHAKE stats (type/ave/delta) on step 2475000
	+ 2 1.08995 2.07454e-06
	+ 4 0.944956 0
	+ 5 0.999953 6.28707e-06
	+ 6 109.47 0.00074402
	+---------------- Step 2475000 ----- CPU = 8281.7740 (sec) ----------------
	+TotEng = -3349.6428 KinEng = 665.2020 Temp = 307.1030
	+PotEng = -4014.8448 E_bond = 0.6141 E_angle = 4.5777
	+E_dihed = 0.3922 E_impro = 0.0000 E_vdwl = 813.7039
	+E_coul = 14689.8375 E_long = -19523.9702 Press = 972.0023
	+Volume = 11089.8628
	+SHAKE stats (type/ave/delta) on step 2480000
	+ 2 1.09013 2.10709e-06
	+ 4 0.945111 0
	+ 5 1.00012 5.28726e-06
	+ 6 109.47 0.000549985
	+---------------- Step 2480000 ----- CPU = 8298.2921 (sec) ----------------
	+TotEng = -3396.6120 KinEng = 612.9993 Temp = 283.0026
	+PotEng = -4009.6113 E_bond = 0.0495 E_angle = 5.0486
	+E_dihed = 0.7271 E_impro = 0.0000 E_vdwl = 800.5533
	+E_coul = 14710.6880 E_long = -19526.6777 Press = 764.2428
	+Volume = 10931.2764
	+SHAKE stats (type/ave/delta) on step 2485000
	+ 2 1.08997 2.40774e-06
	+ 4 0.944976 0
	+ 5 0.999976 6.63149e-06
	+ 6 109.47 0.000853951
	+---------------- Step 2485000 ----- CPU = 8315.1937 (sec) ----------------
	+TotEng = -3335.2532 KinEng = 663.5231 Temp = 306.3279
	+PotEng = -3998.7763 E_bond = 0.0407 E_angle = 5.7371
	+E_dihed = 0.9477 E_impro = 0.0000 E_vdwl = 767.9866
	+E_coul = 14750.4102 E_long = -19523.8986 Press = 283.9377
	+Volume = 11045.6976
	+SHAKE stats (type/ave/delta) on step 2490000
	+ 2 1.08992 2.11742e-06
	+ 4 0.94493 0
	+ 5 0.999926 8.55577e-06
	+ 6 109.47 0.000759038
	+---------------- Step 2490000 ----- CPU = 8330.9682 (sec) ----------------
	+TotEng = -3328.3075 KinEng = 654.1394 Temp = 301.9957
	+PotEng = -3982.4469 E_bond = 0.0283 E_angle = 4.4490
	+E_dihed = 0.7149 E_impro = 0.0000 E_vdwl = 769.0748
	+E_coul = 14768.6967 E_long = -19525.4106 Press = 57.9365
	+Volume = 11118.3115
	+SHAKE stats (type/ave/delta) on step 2495000
	+ 2 1.09004 1.24516e-07
	+ 4 0.945031 0
	+ 5 1.00003 3.68079e-06
	+ 6 109.47 0.000353323
	+---------------- Step 2495000 ----- CPU = 8347.1411 (sec) ----------------
	+TotEng = -3431.7969 KinEng = 637.8903 Temp = 294.4940
	+PotEng = -4069.6872 E_bond = 0.3042 E_angle = 2.4290
	+E_dihed = 2.1077 E_impro = 0.0000 E_vdwl = 793.1041
	+E_coul = 14657.7688 E_long = -19525.4010 Press = 206.8309
	+Volume = 10811.2197
	+SHAKE stats (type/ave/delta) on step 2500000
	+ 2 1.09009 2.16912e-06
	+ 4 0.945081 0
	+ 5 1.00009 8.43249e-06
	+ 6 109.47 0.000802281
	+---------------- Step 2500000 ----- CPU = 8363.3111 (sec) ----------------
	+TotEng = -3407.5670 KinEng = 614.0678 Temp = 283.4959
	+PotEng = -4021.6348 E_bond = 0.1065 E_angle = 2.2100
	+E_dihed = 1.0090 E_impro = 0.0000 E_vdwl = 694.6476
	+E_coul = 14802.9104 E_long = -19522.5184 Press = -1612.9027
	+Volume = 11069.8617
	+Loop time of 8363.31 on 6 procs for 2500000 steps with 1090 atoms
	+
	+Pair time (%) = 4689.03 (56.0667)
	+Bond time (%) = 14.1708 (0.16944)
	+Kspce time (%) = 1290.83 (15.4344)
	+Neigh time (%) = 690.183 (8.2525)
	+Comm time (%) = 620.646 (7.42105)
	+Outpt time (%) = 0.0944748 (0.00112963)
	+Other time (%) = 1058.36 (12.6548)
	+
	+Nlocal: 181.667 ave 193 max 170 min
	+Histogram: 1 0 1 0 0 2 1 0 0 1
	+Nghost: 4813.33 ave 4893 max 4736 min
	+Histogram: 1 1 0 0 0 1 2 0 0 1
	+Neighs: 64773.3 ave 68618 max 59375 min
	+Histogram: 1 0 0 1 1 0 0 1 0 2
	+
	+Total # of neighbors = 388640
	+Ave neighs/atom = 356.55
	+Ave special neighs/atom = 2.05872
	+Neighbor list builds = 206212
	+Dangerous builds = 33124
	+
	+write_restart restart.*.lmp
	+PPPM initialization ...
	+ G vector (1/distance) = 0.267244
	+ grid = 12 12 12
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.026276
	+ estimated relative force accuracy = 7.91294e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 2717 288
	+write_data data.*.lmp
	+PPPM initialization ...
	+ G vector (1/distance) = 0.267244
	+ grid = 12 12 12
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.026276
	+ estimated relative force accuracy = 7.91294e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 2717 288
	diff --git a/examples/USER/fep/CC-CO/mols/CC-CO.ff b/examples/USER/fep/CC-CO/mols/CC-CO.ff
	new file mode 100644
	index 000000000..5ee021af7
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/mols/CC-CO.ff
	@@ -0,0 +1,49 @@
	+# CC-CO.ff (kJ/mol, A, deg)
	+
	+ATOMS
	+# type m/uma q/e pot pars
	+# ethane OPLS-AA
	+C-CO CT 12.011 -0.180 lj 3.50 0.27614
	+C-D CT 12.011 -0.180 lj 3.50 0.27614
	+CD- CT 12.011 0.000 lj 3.50 0.27614
	+H-D HC 1.008 0.060 lj 2.50 0.12552
	+HD- HC 1.008 0.000 lj 2.50 0.12552
	+H-H1 HC 1.008 0.060 lj 2.50 0.12552
	+# methanol OPLS-AA
	+CO-C CT 12.011 0.145 lj 3.50 0.27614
	+H1-H HC 1.008 0.040 lj 2.50 0.12552
	+OH-D OH 15.999 -0.683 lj 3.12 0.71128
	+OHD- OH 15.999 0.000 lj 3.12 0.71128
	+HO-D HO 1.008 0.418 lj 1.00 0.00000
	+HOD- HO 1.008 0.000 lj 1.00 0.00000
	+
	+BONDS
	+# i j pot re/A ka/kJmol-1
	+# alkanes OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
	+HC CT cons 1.090 2845.12
	+CT CT harm 1.529 2242.62
	+# alcohols OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
	+CT OH harm 1.410 2677.76
	+HO OH cons 0.945 4627.50
	+
	+ANGLES
	+# i j k pot th/deg ka/kjmol-1
	+# alkanes OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
	+HC CT HC harm 107.80 276.14
	+HC CT CT harm 110.70 313.80
	+CT CT CT harm 112.70 488.27
	+# alcohols OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
	+CT CT OH harm 0.0 418.40
	+HC CT OH harm 109.50 292.88
	+CT OH HO harm 108.50 460.24
	+
	+DIHEDRALS
	+# i j k l pot v1 v2 v3 v4
	+# alkanes OPLS-AA JACS 118: 11225 (1996); J Phys Chem 100: 18010 (1996)
	+HC CT CT HC opls 0.0000 0.0000 1.3305 0.0000
	+HC CT CT CT opls 0.0000 0.0000 1.5313 0.0000
	+CT CT CT CT opls 7.2800 -0.6569 1.1673 0.0000
	+# alcohols OPLS-AA JACS 118(1996)11225, AMBER98 (OCCO) 117(1995)5179
	+HC CT OH HO opls 0.0000 0.0000 1.8828 0.0000
	+CT CT OH HO opls 0.0000 0.0000 0.0000 0.0000
	+HC CT CT OH opls 0.0000 0.0000 0.0000 0.0000
	diff --git a/examples/USER/fep/CC-CO/mols/CC-CO.zmat b/examples/USER/fep/CC-CO/mols/CC-CO.zmat
	new file mode 100644
	index 000000000..cf8a2ab19
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/mols/CC-CO.zmat
	@@ -0,0 +1,14 @@
	+CC->CO
	+
	+1 C-CO
	+2 C-D 1 1.529
	+3 H-D 2 1.090 1 109.5
	+4 H-D 2 1.090 1 109.5 3 120.0
	+5 H-D 2 1.090 1 109.5 3 240.0
	+6 H-H1 1 1.090 2 109.5 3 180.0
	+7 H-H1 1 1.090 2 109.5 4 180.0
	+8 H-H1 1 1.090 2 109.5 5 180.0
	+9 OHD- 1 1.410 2 1.0 3 0.0
	+10 HOD- 9 0.945 1 109.5 2 180.0
	+
	+CC-CO.ff
	diff --git a/examples/USER/fep/CC-CO/mols/CO-CC.zmat b/examples/USER/fep/CC-CO/mols/CO-CC.zmat
	new file mode 100644
	index 000000000..7489e618a
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/mols/CO-CC.zmat
	@@ -0,0 +1,14 @@
	+CO->CC
	+
	+1 CO-C
	+2 CD- 1 1.529
	+3 HD- 2 1.090 1 109.5
	+4 HD- 2 1.090 1 109.5 3 120.0
	+5 HD- 2 1.090 1 109.5 3 240.0
	+6 H1-H 1 1.090 2 109.5 3 180.0
	+7 H1-H 1 1.090 2 109.5 4 180.0
	+8 H1-H 1 1.090 2 109.5 5 180.0
	+9 OH-D 1 1.410 2 1.0 3 0.0
	+10 HO-D 9 0.945 1 109.5 2 180.0
	+
	+CC-CO.ff
	diff --git a/examples/USER/fep/CC-CO/mols/README b/examples/USER/fep/CC-CO/mols/README
	new file mode 100644
	index 000000000..4206ccd7f
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/mols/README
	@@ -0,0 +1,15 @@
	+Ethane to Methanol Molecule Files
	+=================================
	+
	+Files necessary to build starting configurations using the
	+[fftool.py](http://www.github.com/agiliopadua/fftool) utility and
	+[Packmol](http://www.ime.unicamp.br/~martinez/packmol/), for example:
	+
	+ fftool.py 1 CC-CO.zmat 360 spce.zmat -r 50
	+
	+ packmol < pack.in
	+
	+ fftool.py 1 CC-CO.zmat 360 spce.zmat -r 50 -l -a
	+
	+The resulting `in.lmp` files have to be modified to introduce the free
	+energy route.
	diff --git a/examples/USER/fep/CC-CO/mols/data.0.lmp b/examples/USER/fep/CC-CO/mols/data.0.lmp
	new file mode 100644
	index 000000000..f951862a7
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/mols/data.0.lmp
	@@ -0,0 +1,2275 @@
	+created by fftool
	+
	+1090 atoms
	+729 bonds
	+377 angles
	+16 dihedrals
	+
	+8 atom types
	+5 bond types
	+6 angle types
	+4 dihedral types
	+
	+-13.443762 13.443762 xlo xhi
	+-13.443762 13.443762 ylo yhi
	+-13.443762 13.443762 zlo zhi
	+
	+Masses
	+
	+ 1 12.011 # C-CO
	+ 2 12.011 # C-D
	+ 3 1.008 # H-D
	+ 4 1.008 # H-H1
	+ 5 15.999 # OHD-
	+ 6 1.008 # HOD-
	+ 7 1.008 # Hw
	+ 8 15.999 # Ow
	+
	+Bond Coeffs
	+
	+ 1 268.0 1.529 # CT-CT
	+ 2 340.0 1.090 # HC-CT
	+ 3 320.0 1.410 # CT-OH
	+ 4 553.0 0.945 # HO-OH
	+ 5 517.6 1.000 # Ow-Hw
	+
	+Angle Coeffs
	+
	+ 1 37.50 110.70 # HC-CT-CT
	+ 2 50.00 0.00 # CT-CT-OH
	+ 3 33.00 107.80 # HC-CT-HC
	+ 4 35.00 109.50 # HC-CT-OH
	+ 5 55.00 108.50 # CT-OH-HO
	+ 6 37.95 109.47 # Hw-Ow-Hw
	+
	+Dihedral Coeffs
	+
	+ 1 0.0000 0.0000 0.3180 0.0000 # HC-CT-CT-HC
	+ 2 0.0000 0.0000 0.0000 0.0000 # HC-CT-CT-OH
	+ 3 0.0000 0.0000 0.0000 0.0000 # CT-CT-OH-HO
	+ 4 0.0000 0.0000 0.4500 0.0000 # HC-CT-OH-HO
	+
	+Atoms
	+
	+ 1 1 1 -0.180 8.159277e+00 -8.121609e+00 -1.075121e+01 # C-CO CC->CO
	+ 2 1 2 -0.180 8.201609e+00 -9.516874e+00 -1.012729e+01 # C-D CC->CO
	+ 3 1 3 0.060 7.269180e+00 -9.706048e+00 -9.595411e+00 # H-D CC->CO
	+ 4 1 3 0.060 8.329458e+00 -1.026259e+01 -1.091193e+01 # H-D CC->CO
	+ 5 1 3 0.060 9.036410e+00 -9.578061e+00 -9.429099e+00 # H-D CC->CO
	+ 6 1 4 0.060 9.091706e+00 -7.932435e+00 -1.128308e+01 # H-H1 CC->CO
	+ 7 1 4 0.060 8.031428e+00 -7.375893e+00 -9.966567e+00 # H-H1 CC->CO
	+ 8 1 4 0.060 7.324476e+00 -8.060422e+00 -1.144940e+01 # H-H1 CC->CO
	+ 9 1 5 0.000 8.175736e+00 -9.404665e+00 -1.016675e+01 # OHD- CC->CO
	+ 10 1 6 0.000 7.361988e+00 -9.553697e+00 -9.709989e+00 # HOD- CC->CO
	+ 11 2 7 0.424 -4.872986e+00 9.157593e+00 1.141906e+01 # Hw SPCE
	+ 12 2 8 -0.848 -5.720765e+00 9.687926e+00 1.141462e+01 # Ow SPCE
	+ 13 2 7 0.424 -6.503120e+00 9.065564e+00 1.139041e+01 # Hw SPCE
	+ 14 3 7 0.424 9.673693e+00 7.487003e+00 8.594682e+00 # Hw SPCE
	+ 15 3 8 -0.848 1.015518e+01 8.361404e+00 8.654610e+00 # Ow SPCE
	+ 16 3 7 0.424 9.601899e+00 9.076537e+00 8.227458e+00 # Hw SPCE
	+ 17 4 7 0.424 -1.520270e+00 1.884702e+00 2.641621e+00 # Hw SPCE
	+ 18 4 8 -0.848 -1.987250e+00 2.092154e+00 1.782033e+00 # Ow SPCE
	+ 19 4 7 0.424 -2.975897e+00 2.095794e+00 1.932245e+00 # Hw SPCE
	+ 20 5 7 0.424 1.125252e+01 7.285555e+00 1.139511e+01 # Hw SPCE
	+ 21 5 8 -0.848 1.106015e+01 6.304232e+00 1.139452e+01 # Ow SPCE
	+ 22 5 7 0.424 1.007084e+01 6.158501e+00 1.140000e+01 # Hw SPCE
	+ 23 6 7 0.424 7.247656e+00 -4.900914e+00 8.495419e+00 # Hw SPCE
	+ 24 6 8 -0.848 7.532208e+00 -5.859035e+00 8.527602e+00 # Ow SPCE
	+ 25 6 7 0.424 6.723284e+00 -6.446894e+00 8.535490e+00 # Hw SPCE
	+ 26 7 7 0.424 1.136260e+01 1.889066e+00 1.139662e+01 # Hw SPCE
	+ 27 7 8 -0.848 1.139079e+01 2.887233e+00 1.134306e+01 # Ow SPCE
	+ 28 7 7 0.424 1.110409e+01 3.180307e+00 1.043096e+01 # Hw SPCE
	+ 29 8 7 0.424 -1.015598e+01 -1.139692e+01 1.112429e+01 # Hw SPCE
	+ 30 8 8 -0.848 -9.179512e+00 -1.141638e+01 1.133908e+01 # Ow SPCE
	+ 31 8 7 0.424 -8.841779e+00 -1.048060e+01 1.144030e+01 # Hw SPCE
	+ 32 9 7 0.424 6.077890e+00 1.039195e+01 -4.561198e+00 # Hw SPCE
	+ 33 9 8 -0.848 5.813886e+00 1.128495e+01 -4.925685e+00 # Ow SPCE
	+ 34 9 7 0.424 4.824419e+00 1.140100e+01 -4.839158e+00 # Hw SPCE
	+ 35 10 7 0.424 -9.295744e+00 6.199774e+00 1.042502e+01 # Hw SPCE
	+ 36 10 8 -0.848 -9.521061e+00 6.606010e+00 1.131058e+01 # Ow SPCE
	+ 37 10 7 0.424 -9.051689e+00 7.484098e+00 1.140358e+01 # Hw SPCE
	+ 38 11 7 0.424 -1.140469e+01 -6.557267e+00 3.001760e+00 # Hw SPCE
	+ 39 11 8 -0.848 -1.104366e+01 -7.040092e+00 2.203924e+00 # Ow SPCE
	+ 40 11 7 0.424 -1.140276e+01 -7.973260e+00 2.188381e+00 # Hw SPCE
	+ 41 12 7 0.424 -8.171279e+00 9.630388e+00 6.130270e-01 # Hw SPCE
	+ 42 12 8 -0.848 -7.467745e+00 9.909738e+00 -4.042800e-02 # Ow SPCE
	+ 43 12 7 0.424 -7.634997e+00 9.465392e+00 -9.205320e-01 # Hw SPCE
	+ 44 13 7 0.424 -7.753893e+00 -4.536483e+00 1.135585e+01 # Hw SPCE
	+ 45 13 8 -0.848 -7.322808e+00 -3.650743e+00 1.118371e+01 # Ow SPCE
	+ 46 13 7 0.424 -7.968757e+00 -2.918268e+00 1.139872e+01 # Hw SPCE
	+ 47 14 7 0.424 -1.139340e+01 2.901519e+00 3.944157e+00 # Hw SPCE
	+ 48 14 8 -0.848 -1.140883e+01 3.580952e+00 4.677732e+00 # Ow SPCE
	+ 49 14 7 0.424 -1.095432e+01 4.416149e+00 4.368101e+00 # Hw SPCE
	+ 50 15 7 0.424 -1.060172e+00 -8.663487e+00 1.140143e+01 # Hw SPCE
	+ 51 15 8 -0.848 -1.277170e-01 -8.302859e+00 1.137963e+01 # Ow SPCE
	+ 52 15 7 0.424 1.292730e-01 -8.100196e+00 1.043471e+01 # Hw SPCE
	+ 53 16 7 0.424 -1.039741e+01 -9.514386e+00 8.140909e+00 # Hw SPCE
	+ 54 16 8 -0.848 -9.559531e+00 -9.536869e+00 8.686301e+00 # Ow SPCE
	+ 55 16 7 0.424 -8.881333e+00 -1.011429e+01 8.231735e+00 # Hw SPCE
	+ 56 17 7 0.424 -1.082045e+01 5.194641e+00 -3.280468e+00 # Hw SPCE
	+ 57 17 8 -0.848 -1.140033e+01 5.493481e+00 -4.038380e+00 # Ow SPCE
	+ 58 17 7 0.424 -1.140042e+01 4.794630e+00 -4.753647e+00 # Hw SPCE
	+ 59 18 7 0.424 -2.464201e+00 -8.615110e+00 -8.501261e+00 # Hw SPCE
	+ 60 18 8 -0.848 -2.314540e+00 -7.641744e+00 -8.674932e+00 # Ow SPCE
	+ 61 18 7 0.424 -1.336026e+00 -7.470162e+00 -8.789255e+00 # Hw SPCE
	+ 62 19 7 0.424 -7.285092e+00 8.231895e+00 3.382335e+00 # Hw SPCE
	+ 63 19 8 -0.848 -6.719114e+00 8.591390e+00 4.124246e+00 # Ow SPCE
	+ 64 19 7 0.424 -7.251933e+00 8.611495e+00 4.970236e+00 # Hw SPCE
	+ 65 20 7 0.424 -2.314652e+00 8.682530e-01 8.807110e+00 # Hw SPCE
	+ 66 20 8 -0.848 -1.678283e+00 1.638618e+00 8.767445e+00 # Ow SPCE
	+ 67 20 7 0.424 -8.159090e-01 1.381364e+00 9.203485e+00 # Hw SPCE
	+ 68 21 7 0.424 8.780793e+00 -7.190200e-02 -8.139448e+00 # Hw SPCE
	+ 69 21 8 -0.848 8.926126e+00 -6.487440e-01 -8.943271e+00 # Ow SPCE
	+ 70 21 7 0.424 8.050211e+00 -1.023041e+00 -9.247695e+00 # Hw SPCE
	+ 71 22 7 0.424 -6.329076e+00 -1.130284e+01 1.002305e+01 # Hw SPCE
	+ 72 22 8 -0.848 -5.782074e+00 -1.046909e+01 9.947868e+00 # Ow SPCE
	+ 73 22 7 0.424 -6.388401e+00 -9.674621e+00 9.913471e+00 # Hw SPCE
	+ 74 23 7 0.424 6.674662e+00 7.369265e+00 -7.360173e+00 # Hw SPCE
	+ 75 23 8 -0.848 6.960104e+00 6.850787e+00 -6.554132e+00 # Ow SPCE
	+ 76 23 7 0.424 7.306048e+00 5.956600e+00 -6.838299e+00 # Hw SPCE
	+ 77 24 7 0.424 1.092709e+01 -4.811875e+00 1.140017e+01 # Hw SPCE
	+ 78 24 8 -0.848 9.992008e+00 -4.726897e+00 1.105609e+01 # Ow SPCE
	+ 79 24 7 0.424 9.440930e+00 -5.488583e+00 1.139689e+01 # Hw SPCE
	+ 80 25 7 0.424 1.051569e+01 -1.146856e+01 -3.224726e+00 # Hw SPCE
	+ 81 25 8 -0.848 1.142616e+01 -1.128896e+01 -2.852194e+00 # Ow SPCE
	+ 82 25 7 0.424 1.140881e+01 -1.140503e+01 -1.859105e+00 # Hw SPCE
	+ 83 26 7 0.424 5.013307e+00 1.370324e+00 9.728877e+00 # Hw SPCE
	+ 84 26 8 -0.848 5.290696e+00 4.095700e-01 9.726119e+00 # Ow SPCE
	+ 85 26 7 0.424 6.288671e+00 3.508470e-01 9.701674e+00 # Hw SPCE
	+ 86 27 7 0.424 -1.405146e+00 -9.760930e-01 6.362424e+00 # Hw SPCE
	+ 87 27 8 -0.848 -1.159065e+00 -1.711439e+00 6.993859e+00 # Ow SPCE
	+ 88 27 7 0.424 -1.965653e+00 -1.984414e+00 7.518169e+00 # Hw SPCE
	+ 89 28 7 0.424 -1.795257e+00 8.732087e+00 6.384418e+00 # Hw SPCE
	+ 90 28 8 -0.848 -1.552382e+00 8.418233e+00 5.466536e+00 # Ow SPCE
	+ 91 28 7 0.424 -2.271621e+00 8.680814e+00 4.823305e+00 # Hw SPCE
	+ 92 29 7 0.424 -4.486562e+00 8.872671e+00 -4.119516e+00 # Hw SPCE
	+ 93 29 8 -0.848 -5.482064e+00 8.818732e+00 -4.197400e+00 # Ow SPCE
	+ 94 29 7 0.424 -5.853896e+00 8.347230e+00 -3.397758e+00 # Hw SPCE
	+ 95 30 7 0.424 8.438139e+00 -7.475445e+00 3.182280e+00 # Hw SPCE
	+ 96 30 8 -0.848 8.011997e+00 -8.155102e+00 2.585230e+00 # Ow SPCE
	+ 97 30 7 0.424 8.576514e+00 -8.980233e+00 2.563336e+00 # Hw SPCE
	+ 98 31 7 0.424 1.740308e+00 -1.077866e+01 -1.140295e+01 # Hw SPCE
	+ 99 31 8 -0.848 1.305169e+00 -9.878395e+00 -1.141643e+01 # Ow SPCE
	+ 100 31 7 0.424 2.007449e+00 -9.168013e+00 -1.136994e+01 # Hw SPCE
	+ 101 32 7 0.424 -5.331565e+00 6.966858e+00 1.490354e+00 # Hw SPCE
	+ 102 32 8 -0.848 -5.759340e+00 7.456487e+00 7.305690e-01 # Ow SPCE
	+ 103 32 7 0.424 -5.817183e+00 6.852829e+00 -6.457300e-02 # Hw SPCE
	+ 104 33 7 0.424 -1.139751e+01 -1.876761e+00 -2.426850e-01 # Hw SPCE
	+ 105 33 8 -0.848 -1.082253e+01 -1.370631e+00 4.001490e-01 # Ow SPCE
	+ 106 33 7 0.424 -1.140074e+01 -9.138340e-01 1.076173e+00 # Hw SPCE
	+ 107 34 7 0.424 -4.475513e+00 5.456767e+00 1.138509e+01 # Hw SPCE
	+ 108 34 8 -0.848 -5.172396e+00 6.173782e+00 1.140072e+01 # Ow SPCE
	+ 109 34 7 0.424 -5.596201e+00 6.246421e+00 1.049789e+01 # Hw SPCE
	+ 110 35 7 0.424 4.880282e+00 -5.157470e-01 -3.577670e-01 # Hw SPCE
	+ 111 35 8 -0.848 5.323972e+00 -1.630660e-01 -1.181633e+00 # Ow SPCE
	+ 112 35 7 0.424 5.966166e+00 -8.447610e-01 -1.532174e+00 # Hw SPCE
	+ 113 36 7 0.424 1.822236e+00 -5.522966e+00 -5.230312e+00 # Hw SPCE
	+ 114 36 8 -0.848 1.335604e+00 -6.395615e+00 -5.271195e+00 # Ow SPCE
	+ 115 36 7 0.424 1.969849e+00 -7.140892e+00 -5.065536e+00 # Hw SPCE
	+ 116 37 7 0.424 5.918430e+00 -1.333435e+00 7.247587e+00 # Hw SPCE
	+ 117 37 8 -0.848 6.392487e+00 -1.358371e+00 6.367445e+00 # Ow SPCE
	+ 118 37 7 0.424 6.513981e+00 -4.257130e-01 6.027757e+00 # Hw SPCE
	+ 119 38 7 0.424 2.622830e-01 2.966051e+00 5.043658e+00 # Hw SPCE
	+ 120 38 8 -0.848 4.483850e-01 2.172986e+00 5.623670e+00 # Ow SPCE
	+ 121 38 7 0.424 1.410884e+00 2.176946e+00 5.894926e+00 # Hw SPCE
	+ 122 39 7 0.424 -2.061820e-01 1.134935e+01 8.296572e+00 # Hw SPCE
	+ 123 39 8 -0.848 -3.037270e-01 1.036110e+01 8.414233e+00 # Ow SPCE
	+ 124 39 7 0.424 6.015880e-01 9.944037e+00 8.494625e+00 # Hw SPCE
	+ 125 40 7 0.424 6.605634e+00 3.283242e+00 1.140311e+01 # Hw SPCE
	+ 126 40 8 -0.848 7.327993e+00 2.591724e+00 1.140333e+01 # Ow SPCE
	+ 127 40 7 0.424 8.220739e+00 3.042284e+00 1.140376e+01 # Hw SPCE
	+ 128 41 7 0.424 -1.130930e+01 8.870904e+00 9.997015e+00 # Hw SPCE
	+ 129 41 8 -0.848 -1.140688e+01 9.755098e+00 1.045383e+01 # Ow SPCE
	+ 130 41 7 0.424 -1.109940e+01 9.676084e+00 1.140210e+01 # Hw SPCE
	+ 131 42 7 0.424 -1.115272e+01 1.100712e+01 -4.864632e+00 # Hw SPCE
	+ 132 42 8 -0.848 -1.141559e+01 1.134117e+01 -5.769786e+00 # Ow SPCE
	+ 133 42 7 0.424 -1.060104e+01 1.142436e+01 -6.343887e+00 # Hw SPCE
	+ 134 43 7 0.424 -2.932548e+00 8.308430e+00 2.003450e-01 # Hw SPCE
	+ 135 43 8 -0.848 -3.248567e+00 8.656108e+00 -6.824080e-01 # Ow SPCE
	+ 136 43 7 0.424 -3.310091e+00 7.901165e+00 -1.335306e+00 # Hw SPCE
	+ 137 44 7 0.424 1.681016e+00 -5.562530e-01 -1.084690e-01 # Hw SPCE
	+ 138 44 8 -0.848 1.088702e+00 2.410750e-01 7.433000e-03 # Ow SPCE
	+ 139 44 7 0.424 5.643790e-01 1.465910e-01 8.536940e-01 # Hw SPCE
	+ 140 45 7 0.424 9.329970e-01 -1.451344e+00 -3.324401e+00 # Hw SPCE
	+ 141 45 8 -0.848 6.172180e-01 -2.398890e+00 -3.275000e+00 # Ow SPCE
	+ 142 45 7 0.424 8.237760e-01 -2.864361e+00 -4.135622e+00 # Hw SPCE
	+ 143 46 7 0.424 9.203513e+00 -7.976756e+00 7.198379e+00 # Hw SPCE
	+ 144 46 8 -0.848 9.373471e+00 -8.787157e+00 6.637697e+00 # Ow SPCE
	+ 145 46 7 0.424 1.003975e+01 -8.566009e+00 5.925544e+00 # Hw SPCE
	+ 146 47 7 0.424 1.140101e+01 -8.508140e-01 2.059205e+00 # Hw SPCE
	+ 147 47 8 -0.848 1.084309e+01 -4.282700e-02 1.869781e+00 # Ow SPCE
	+ 148 47 7 0.424 1.140125e+01 6.470310e-01 1.408754e+00 # Hw SPCE
	+ 149 48 7 0.424 -1.522496e+00 3.411953e+00 -1.050807e+01 # Hw SPCE
	+ 150 48 8 -0.848 -2.110269e+00 3.657653e+00 -9.737260e+00 # Ow SPCE
	+ 151 48 7 0.424 -2.445209e+00 2.825635e+00 -9.295038e+00 # Hw SPCE
	+ 152 49 7 0.424 1.123609e+01 9.913666e+00 -1.119003e+01 # Hw SPCE
	+ 153 49 8 -0.848 1.140162e+01 8.946238e+00 -1.138157e+01 # Ow SPCE
	+ 154 49 7 0.424 1.052985e+01 8.456790e+00 -1.140301e+01 # Hw SPCE
	+ 155 50 7 0.424 8.253592e+00 -4.211863e+00 -3.738542e+00 # Hw SPCE
	+ 156 50 8 -0.848 8.344063e+00 -3.904052e+00 -4.685678e+00 # Ow SPCE
	+ 157 50 7 0.424 8.498441e+00 -2.916172e+00 -4.701796e+00 # Hw SPCE
	+ 158 51 7 0.424 -1.687400e+00 1.140322e+01 3.709497e+00 # Hw SPCE
	+ 159 51 8 -0.848 -8.525190e-01 1.131492e+01 4.252799e+00 # Ow SPCE
	+ 160 51 7 0.424 -1.075753e+00 1.140272e+01 5.223602e+00 # Hw SPCE
	+ 161 52 7 0.424 -2.522647e+00 -1.055825e+01 3.686360e+00 # Hw SPCE
	+ 162 52 8 -0.848 -2.841774e+00 -9.630947e+00 3.490760e+00 # Ow SPCE
	+ 163 52 7 0.424 -2.871980e+00 -9.490650e+00 2.501112e+00 # Hw SPCE
	+ 164 53 7 0.424 8.628265e+00 -3.491343e+00 -7.643446e+00 # Hw SPCE
	+ 165 53 8 -0.848 9.272438e+00 -4.067126e+00 -8.146948e+00 # Ow SPCE
	+ 166 53 7 0.424 8.781191e+00 -4.833290e+00 -8.561278e+00 # Hw SPCE
	+ 167 54 7 0.424 5.885819e+00 -6.066228e+00 2.247745e+00 # Hw SPCE
	+ 168 54 8 -0.848 5.111465e+00 -5.567125e+00 2.636683e+00 # Ow SPCE
	+ 169 54 7 0.424 4.332811e+00 -6.186341e+00 2.738015e+00 # Hw SPCE
	+ 170 55 7 0.424 1.011345e+01 8.909319e+00 -8.844580e-01 # Hw SPCE
	+ 171 55 8 -0.848 9.365055e+00 8.929655e+00 -2.215100e-01 # Ow SPCE
	+ 172 55 7 0.424 9.044076e+00 7.997771e+00 -5.249800e-02 # Hw SPCE
	+ 173 56 7 0.424 -5.480493e+00 9.095182e+00 8.482681e+00 # Hw SPCE
	+ 174 56 8 -0.848 -4.841425e+00 8.326103e+00 8.472243e+00 # Ow SPCE
	+ 175 56 7 0.424 -3.903889e+00 8.671156e+00 8.516575e+00 # Hw SPCE
	+ 176 57 7 0.424 -1.128323e+01 -6.560067e+00 -1.165832e+00 # Hw SPCE
	+ 177 57 8 -0.848 -1.142291e+01 -5.819706e+00 -5.082950e-01 # Ow SPCE
	+ 178 57 7 0.424 -1.073411e+01 -5.109660e+00 -6.545480e-01 # Hw SPCE
	+ 179 58 7 0.424 -5.626520e+00 -1.062609e+01 3.994191e+00 # Hw SPCE
	+ 180 58 8 -0.848 -6.136604e+00 -1.140745e+01 4.353758e+00 # Ow SPCE
	+ 181 58 7 0.424 -6.966622e+00 -1.108332e+01 4.807637e+00 # Hw SPCE
	+ 182 59 7 0.424 9.268992e+00 4.327242e+00 -8.603075e+00 # Hw SPCE
	+ 183 59 8 -0.848 9.101045e+00 3.701130e+00 -9.364507e+00 # Ow SPCE
	+ 184 59 7 0.424 8.859947e+00 2.798827e+00 -9.007126e+00 # Hw SPCE
	+ 185 60 7 0.424 2.127626e+00 5.194270e-01 -1.140003e+01 # Hw SPCE
	+ 186 60 8 -0.848 1.407401e+00 1.211074e+00 -1.134617e+01 # Ow SPCE
	+ 187 60 7 0.424 5.584640e-01 7.846580e-01 -1.103396e+01 # Hw SPCE
	+ 188 61 7 0.424 -4.029687e+00 1.143868e+01 9.664183e+00 # Hw SPCE
	+ 189 61 8 -0.848 -3.042501e+00 1.136324e+01 9.523566e+00 # Ow SPCE
	+ 190 61 7 0.424 -2.647565e+00 1.078392e+01 1.023660e+01 # Hw SPCE
	+ 191 62 7 0.424 4.304507e+00 8.034891e+00 8.643466e+00 # Hw SPCE
	+ 192 62 8 -0.848 3.972813e+00 8.975847e+00 8.575783e+00 # Ow SPCE
	+ 193 62 7 0.424 4.751680e+00 9.601802e+00 8.536455e+00 # Hw SPCE
	+ 194 63 7 0.424 6.885458e+00 -3.917752e+00 1.139871e+01 # Hw SPCE
	+ 195 63 8 -0.848 6.414800e+00 -3.035533e+00 1.138563e+01 # Ow SPCE
	+ 196 63 7 0.424 6.362237e+00 -2.699703e+00 1.044518e+01 # Hw SPCE
	+ 197 64 7 0.424 8.867224e+00 1.625983e+00 1.367050e-01 # Hw SPCE
	+ 198 64 8 -0.848 7.952155e+00 1.226596e+00 1.927230e-01 # Ow SPCE
	+ 199 64 7 0.424 7.982003e+00 4.031120e-01 7.592760e-01 # Hw SPCE
	+ 200 65 7 0.424 2.324743e+00 4.021936e+00 -3.029916e+00 # Hw SPCE
	+ 201 65 8 -0.848 1.656121e+00 4.764557e+00 -3.068098e+00 # Ow SPCE
	+ 202 65 7 0.424 2.075386e+00 5.569268e+00 -3.488402e+00 # Hw SPCE
	+ 203 66 7 0.424 -1.402256e+00 5.640411e+00 8.590696e+00 # Hw SPCE
	+ 204 66 8 -0.848 -7.926830e-01 4.946308e+00 8.207758e+00 # Ow SPCE
	+ 205 66 7 0.424 -9.475130e-01 4.873703e+00 7.222488e+00 # Hw SPCE
	+ 206 67 7 0.424 -8.597534e+00 -7.929908e+00 -5.625810e-01 # Hw SPCE
	+ 207 67 8 -0.848 -8.372057e+00 -6.955660e+00 -5.625730e-01 # Ow SPCE
	+ 208 67 7 0.424 -7.454531e+00 -6.825890e+00 -1.866650e-01 # Hw SPCE
	+ 209 68 7 0.424 4.567280e+00 6.844150e+00 -1.139738e+01 # Hw SPCE
	+ 210 68 8 -0.848 5.256024e+00 7.569011e+00 -1.141175e+01 # Ow SPCE
	+ 211 68 7 0.424 4.836267e+00 8.433183e+00 -1.113424e+01 # Hw SPCE
	+ 212 69 7 0.424 -8.667572e+00 -6.681391e+00 8.899998e+00 # Hw SPCE
	+ 213 69 8 -0.848 -8.530187e+00 -6.506196e+00 7.925097e+00 # Ow SPCE
	+ 214 69 7 0.424 -7.999981e+00 -7.253035e+00 7.523708e+00 # Hw SPCE
	+ 215 70 7 0.424 7.712053e+00 1.048791e+00 -3.069743e+00 # Hw SPCE
	+ 216 70 8 -0.848 7.563298e+00 2.037511e+00 -3.052328e+00 # Ow SPCE
	+ 217 70 7 0.424 8.445827e+00 2.506902e+00 -3.023749e+00 # Hw SPCE
	+ 218 71 7 0.424 4.614923e+00 4.784169e+00 4.245230e+00 # Hw SPCE
	+ 219 71 8 -0.848 3.857855e+00 4.234323e+00 4.598101e+00 # Ow SPCE
	+ 220 71 7 0.424 3.038032e+00 4.802515e+00 4.669145e+00 # Hw SPCE
	+ 221 72 7 0.424 2.759807e+00 3.839930e+00 1.140708e+01 # Hw SPCE
	+ 222 72 8 -0.848 2.282866e+00 4.717707e+00 1.136198e+01 # Ow SPCE
	+ 223 72 7 0.424 1.295319e+00 4.560515e+00 1.135554e+01 # Hw SPCE
	+ 224 73 7 0.424 8.833846e+00 -1.672900e+00 -1.231694e+00 # Hw SPCE
	+ 225 73 8 -0.848 9.396582e+00 -9.057420e-01 -1.539582e+00 # Ow SPCE
	+ 226 73 7 0.424 1.020332e+01 -8.279420e-01 -9.538140e-01 # Hw SPCE
	+ 227 74 7 0.424 -8.809018e+00 6.782993e+00 -2.694100e-01 # Hw SPCE
	+ 228 74 8 -0.848 -8.673015e+00 5.964389e+00 2.886140e-01 # Ow SPCE
	+ 229 74 7 0.424 -8.453168e+00 6.233030e+00 1.226430e+00 # Hw SPCE
	+ 230 75 7 0.424 6.665777e+00 -1.140461e+01 -1.564886e+00 # Hw SPCE
	+ 231 75 8 -0.848 6.705476e+00 -1.126958e+01 -2.554933e+00 # Ow SPCE
	+ 232 75 7 0.424 5.791796e+00 -1.138652e+01 -2.944181e+00 # Hw SPCE
	+ 233 76 7 0.424 3.582879e+00 -4.117618e+00 6.727900e-02 # Hw SPCE
	+ 234 76 8 -0.848 3.393551e+00 -3.484526e+00 -6.832870e-01 # Ow SPCE
	+ 235 76 7 0.424 2.433213e+00 -3.562594e+00 -9.509750e-01 # Hw SPCE
	+ 236 77 7 0.424 -4.729555e+00 1.048442e+01 5.514249e+00 # Hw SPCE
	+ 237 77 8 -0.848 -4.260954e+00 1.134497e+01 5.713904e+00 # Ow SPCE
	+ 238 77 7 0.424 -3.959848e+00 1.134709e+01 6.667492e+00 # Hw SPCE
	+ 239 78 7 0.424 2.521543e+00 -2.393932e+00 2.528460e+00 # Hw SPCE
	+ 240 78 8 -0.848 1.526142e+00 -2.484391e+00 2.559965e+00 # Ow SPCE
	+ 241 78 7 0.424 1.237752e+00 -3.212317e+00 1.937909e+00 # Hw SPCE
	+ 242 79 7 0.424 1.140097e+01 1.860399e+00 -7.243372e+00 # Hw SPCE
	+ 243 79 8 -0.848 1.084741e+01 2.548720e+00 -6.774552e+00 # Ow SPCE
	+ 244 79 7 0.424 1.140019e+01 3.000624e+00 -6.074393e+00 # Hw SPCE
	+ 245 80 7 0.424 -1.139928e+01 5.142933e+00 1.309217e+00 # Hw SPCE
	+ 246 80 8 -0.848 -1.138251e+01 5.984825e+00 1.848603e+00 # Ow SPCE
	+ 247 80 7 0.424 -1.140353e+01 6.774225e+00 1.235083e+00 # Hw SPCE
	+ 248 81 7 0.424 2.205056e+00 1.140821e+01 5.162945e+00 # Hw SPCE
	+ 249 81 8 -0.848 1.857558e+00 1.120005e+01 6.077228e+00 # Ow SPCE
	+ 250 81 7 0.424 2.563632e+00 1.140167e+01 6.756057e+00 # Hw SPCE
	+ 251 82 7 0.424 -1.007522e+01 7.389570e-01 1.140391e+01 # Hw SPCE
	+ 252 82 8 -0.848 -9.347609e+00 5.309000e-02 1.139111e+01 # Ow SPCE
	+ 253 82 7 0.424 -8.458402e+00 5.105570e-01 1.138520e+01 # Hw SPCE
	+ 254 83 7 0.424 -4.811108e+00 1.137182e+01 -7.142792e+00 # Hw SPCE
	+ 255 83 8 -0.848 -4.635756e+00 1.055720e+01 -7.695654e+00 # Ow SPCE
	+ 256 83 7 0.424 -4.418556e+00 9.787429e+00 -7.095429e+00 # Hw SPCE
	+ 257 84 7 0.424 5.821749e+00 -8.213888e+00 -3.627594e+00 # Hw SPCE
	+ 258 84 8 -0.848 6.219210e+00 -7.370034e+00 -3.267129e+00 # Ow SPCE
	+ 259 84 7 0.424 6.486292e+00 -6.776530e+00 -4.026352e+00 # Hw SPCE
	+ 260 85 7 0.424 5.845073e+00 -1.330315e+00 3.059232e+00 # Hw SPCE
	+ 261 85 8 -0.848 6.241015e+00 -1.811623e+00 2.277201e+00 # Ow SPCE
	+ 262 85 7 0.424 5.721905e+00 -2.648427e+00 2.103180e+00 # Hw SPCE
	+ 263 86 7 0.424 -1.140428e+01 1.072535e+01 6.264295e+00 # Hw SPCE
	+ 264 86 8 -0.848 -1.134871e+01 1.027187e+01 7.153832e+00 # Ow SPCE
	+ 265 86 7 0.424 -1.140064e+01 9.281335e+00 7.026820e+00 # Hw SPCE
	+ 266 87 7 0.424 -8.963015e+00 1.140073e+01 -9.124340e+00 # Hw SPCE
	+ 267 87 8 -0.848 -8.355510e+00 1.135698e+01 -8.331230e+00 # Ow SPCE
	+ 268 87 7 0.424 -7.407534e+00 1.128411e+01 -8.641118e+00 # Hw SPCE
	+ 269 88 7 0.424 8.656283e+00 1.140107e+01 -3.406851e+00 # Hw SPCE
	+ 270 88 8 -0.848 8.556863e+00 1.084631e+01 -2.580803e+00 # Ow SPCE
	+ 271 88 7 0.424 8.724941e+00 1.141467e+01 -1.775371e+00 # Hw SPCE
	+ 272 89 7 0.424 -3.040238e+00 -8.700325e+00 8.907008e+00 # Hw SPCE
	+ 273 89 8 -0.848 -2.482889e+00 -7.870406e+00 8.882605e+00 # Ow SPCE
	+ 274 89 7 0.424 -3.079790e+00 -7.068118e+00 8.876030e+00 # Hw SPCE
	+ 275 90 7 0.424 -1.566746e+00 -1.140712e+01 -4.791644e+00 # Hw SPCE
	+ 276 90 8 -0.848 -1.005382e+00 -1.137747e+01 -5.618681e+00 # Ow SPCE
	+ 277 90 7 0.424 -3.806400e-02 -1.139573e+01 -5.365774e+00 # Hw SPCE
	+ 278 91 7 0.424 -3.797317e+00 4.732039e+00 -1.368283e+00 # Hw SPCE
	+ 279 91 8 -0.848 -3.907260e+00 4.563005e+00 -3.888240e-01 # Ow SPCE
	+ 280 91 7 0.424 -3.141308e+00 4.971155e+00 1.078950e-01 # Hw SPCE
	+ 281 92 7 0.424 -1.835789e+00 -8.223190e+00 -2.467070e-01 # Hw SPCE
	+ 282 92 8 -0.848 -1.623631e+00 -7.339584e+00 1.707010e-01 # Ow SPCE
	+ 283 92 7 0.424 -2.295669e+00 -6.660981e+00 -1.257170e-01 # Hw SPCE
	+ 284 93 7 0.424 -1.140073e+01 -7.908500e+00 5.815195e+00 # Hw SPCE
	+ 285 93 8 -0.848 -1.044465e+01 -7.710900e+00 5.598681e+00 # Ow SPCE
	+ 286 93 7 0.424 -1.004938e+01 -8.482566e+00 5.100394e+00 # Hw SPCE
	+ 287 94 7 0.424 2.881389e+00 8.545725e+00 4.574339e+00 # Hw SPCE
	+ 288 94 8 -0.848 3.850588e+00 8.782446e+00 4.642277e+00 # Ow SPCE
	+ 289 94 7 0.424 4.055764e+00 9.083140e+00 5.573666e+00 # Hw SPCE
	+ 290 95 7 0.424 -9.178860e-01 -1.148766e+01 -1.020884e+01 # Hw SPCE
	+ 291 95 8 -0.848 -5.486310e-01 -1.115568e+01 -9.340828e+00 # Ow SPCE
	+ 292 95 7 0.424 -1.205316e+00 -1.133595e+01 -8.608526e+00 # Hw SPCE
	+ 293 96 7 0.424 1.103847e+01 1.140077e+01 -8.510043e+00 # Hw SPCE
	+ 294 96 8 -0.848 1.140134e+01 1.085673e+01 -7.753505e+00 # Ow SPCE
	+ 295 96 7 0.424 1.138455e+01 1.140006e+01 -6.914156e+00 # Hw SPCE
	+ 296 97 7 0.424 -1.139547e+01 4.502368e+00 7.532421e+00 # Hw SPCE
	+ 297 97 8 -0.848 -1.113358e+01 5.465440e+00 7.469939e+00 # Ow SPCE
	+ 298 97 7 0.424 -1.140353e+01 5.939324e+00 8.308126e+00 # Hw SPCE
	+ 299 98 7 0.424 -2.183756e+00 -5.940906e+00 3.018787e+00 # Hw SPCE
	+ 300 98 8 -0.848 -1.349890e+00 -5.389021e+00 3.028333e+00 # Ow SPCE
	+ 301 98 7 0.424 -1.592355e+00 -4.418983e+00 3.043747e+00 # Hw SPCE
	+ 302 99 7 0.424 9.774563e+00 -1.140180e+01 3.867108e+00 # Hw SPCE
	+ 303 99 8 -0.848 1.058926e+01 -1.082407e+01 3.817166e+00 # Ow SPCE
	+ 304 99 7 0.424 1.140559e+01 -1.140088e+01 3.787381e+00 # Hw SPCE
	+ 305 100 7 0.424 8.791055e+00 1.372933e+00 8.289670e+00 # Hw SPCE
	+ 306 100 8 -0.848 9.287917e+00 1.657169e+00 7.469707e+00 # Ow SPCE
	+ 307 100 7 0.424 8.713140e+00 1.511580e+00 6.664453e+00 # Hw SPCE
	+ 308 101 7 0.424 5.758939e+00 1.026390e+01 1.104060e+00 # Hw SPCE
	+ 309 101 8 -0.848 6.746519e+00 1.019001e+01 9.654050e-01 # Ow SPCE
	+ 310 101 7 0.424 7.139818e+00 1.110498e+01 8.752020e-01 # Hw SPCE
	+ 311 102 7 0.424 7.185604e+00 2.069223e+00 -1.138678e+01 # Hw SPCE
	+ 312 102 8 -0.848 7.449024e+00 1.104568e+00 -1.139390e+01 # Ow SPCE
	+ 313 102 7 0.424 8.446336e+00 1.031409e+00 -1.139777e+01 # Hw SPCE
	+ 314 103 7 0.424 -6.759130e-01 -8.544124e+00 -4.691232e+00 # Hw SPCE
	+ 315 103 8 -0.848 -1.417256e+00 -7.880582e+00 -4.791848e+00 # Ow SPCE
	+ 316 103 7 0.424 -1.597149e+00 -7.726565e+00 -5.763401e+00 # Hw SPCE
	+ 317 104 7 0.424 -1.140036e+01 1.140069e+01 1.540258e+00 # Hw SPCE
	+ 318 104 8 -0.848 -1.083534e+01 1.057893e+01 1.614184e+00 # Ow SPCE
	+ 319 104 7 0.424 -1.140026e+01 9.770179e+00 1.450516e+00 # Hw SPCE
	+ 320 105 7 0.424 -5.237003e+00 1.140109e+01 -2.690652e+00 # Hw SPCE
	+ 321 105 8 -0.848 -5.432184e+00 1.134505e+01 -1.711487e+00 # Ow SPCE
	+ 322 105 7 0.424 -4.576238e+00 1.139979e+01 -1.197329e+00 # Hw SPCE
	+ 323 106 7 0.424 -3.841830e-01 1.127716e+01 -7.042278e+00 # Hw SPCE
	+ 324 106 8 -0.848 -1.026907e+00 1.141237e+01 -7.796348e+00 # Ow SPCE
	+ 325 106 7 0.424 -1.640860e+00 1.062530e+01 -7.856204e+00 # Hw SPCE
	+ 326 107 7 0.424 1.117275e+01 1.173540e+00 -1.015432e+01 # Hw SPCE
	+ 327 107 8 -0.848 1.140663e+01 2.105447e+00 -1.043153e+01 # Ow SPCE
	+ 328 107 7 0.424 1.119753e+01 2.226965e+00 -1.140184e+01 # Hw SPCE
	+ 329 108 7 0.424 -2.646819e+00 1.116672e+01 -5.076054e+00 # Hw SPCE
	+ 330 108 8 -0.848 -2.442868e+00 1.140035e+01 -4.125359e+00 # Ow SPCE
	+ 331 108 7 0.424 -1.452436e+00 1.140086e+01 -3.987361e+00 # Hw SPCE
	+ 332 109 7 0.424 -6.071565e+00 -8.368939e+00 -8.734051e+00 # Hw SPCE
	+ 333 109 8 -0.848 -5.360898e+00 -7.895971e+00 -8.213232e+00 # Ow SPCE
	+ 334 109 7 0.424 -5.350459e+00 -6.928517e+00 -8.466064e+00 # Hw SPCE
	+ 335 110 7 0.424 2.584912e+00 -4.964300e-02 8.360231e+00 # Hw SPCE
	+ 336 110 8 -0.848 1.603511e+00 -2.254820e-01 8.283202e+00 # Ow SPCE
	+ 337 110 7 0.424 1.355566e+00 -9.950070e-01 8.871720e+00 # Hw SPCE
	+ 338 111 7 0.424 3.019196e+00 4.265140e+00 8.449083e+00 # Hw SPCE
	+ 339 111 8 -0.848 2.676485e+00 3.325702e+00 8.451286e+00 # Ow SPCE
	+ 340 111 7 0.424 1.696369e+00 3.328917e+00 8.649686e+00 # Hw SPCE
	+ 341 112 7 0.424 -1.071597e+01 8.695324e+00 4.165901e+00 # Hw SPCE
	+ 342 112 8 -0.848 -1.085503e+01 7.712547e+00 4.287602e+00 # Ow SPCE
	+ 343 112 7 0.424 -9.969162e+00 7.248641e+00 4.292421e+00 # Hw SPCE
	+ 344 113 7 0.424 -2.646323e+00 6.489350e+00 2.809418e+00 # Hw SPCE
	+ 345 113 8 -0.848 -1.877108e+00 5.853213e+00 2.869732e+00 # Ow SPCE
	+ 346 113 7 0.424 -2.216095e+00 4.941263e+00 3.100890e+00 # Hw SPCE
	+ 347 114 7 0.424 1.283676e+00 -8.313519e+00 7.461920e+00 # Hw SPCE
	+ 348 114 8 -0.848 1.878248e+00 -7.916691e+00 6.762626e+00 # Ow SPCE
	+ 349 114 7 0.424 2.470819e+00 -7.228086e+00 7.180576e+00 # Hw SPCE
	+ 350 115 7 0.424 1.140220e+01 5.356861e+00 -7.393000e-02 # Hw SPCE
	+ 351 115 8 -0.848 1.139409e+01 6.212659e+00 -5.911770e-01 # Ow SPCE
	+ 352 115 7 0.424 1.135838e+01 6.010292e+00 -1.569836e+00 # Hw SPCE
	+ 353 116 7 0.424 -5.536243e+00 -3.070481e+00 -1.140277e+01 # Hw SPCE
	+ 354 116 8 -0.848 -5.211725e+00 -2.124602e+00 -1.140300e+01 # Ow SPCE
	+ 355 116 7 0.424 -5.995344e+00 -1.503368e+00 -1.139987e+01 # Hw SPCE
	+ 356 117 7 0.424 -4.976401e+00 1.139623e+01 2.564946e+00 # Hw SPCE
	+ 357 117 8 -0.848 -4.922723e+00 1.049027e+01 2.144993e+00 # Ow SPCE
	+ 358 117 7 0.424 -4.219421e+00 9.949906e+00 2.606915e+00 # Hw SPCE
	+ 359 118 7 0.424 -8.278508e+00 1.140044e+01 -4.101258e+00 # Hw SPCE
	+ 360 118 8 -0.848 -7.894705e+00 1.084514e+01 -4.839046e+00 # Ow SPCE
	+ 361 118 7 0.424 -7.197262e+00 1.137215e+01 -5.324668e+00 # Hw SPCE
	+ 362 119 7 0.424 -5.573152e+00 2.219964e+00 -1.139692e+01 # Hw SPCE
	+ 363 119 8 -0.848 -4.992604e+00 3.026214e+00 -1.128323e+01 # Ow SPCE
	+ 364 119 7 0.424 -5.547932e+00 3.794656e+00 -1.096526e+01 # Hw SPCE
	+ 365 120 7 0.424 1.139558e+01 3.074441e+00 -2.756693e+00 # Hw SPCE
	+ 366 120 8 -0.848 1.118460e+01 2.786449e+00 -1.822590e+00 # Ow SPCE
	+ 367 120 7 0.424 1.139889e+01 1.815431e+00 -1.716737e+00 # Hw SPCE
	+ 368 121 7 0.424 -1.104613e+01 -7.382193e+00 -4.768919e+00 # Hw SPCE
	+ 369 121 8 -0.848 -1.140968e+01 -6.499420e+00 -4.471349e+00 # Ow SPCE
	+ 370 121 7 0.424 -1.068108e+01 -5.967071e+00 -4.040365e+00 # Hw SPCE
	+ 371 122 7 0.424 2.827064e+00 -1.140152e+01 -1.255990e-01 # Hw SPCE
	+ 372 122 8 -0.848 3.564902e+00 -1.129575e+01 -7.922370e-01 # Ow SPCE
	+ 373 122 7 0.424 3.328604e+00 -1.057028e+01 -1.438657e+00 # Hw SPCE
	+ 374 123 7 0.424 1.035760e-01 8.373788e+00 -6.466630e+00 # Hw SPCE
	+ 375 123 8 -0.848 1.089575e+00 8.207037e+00 -6.466056e+00 # Ow SPCE
	+ 376 123 7 0.424 1.575435e+00 9.081067e+00 -6.462724e+00 # Hw SPCE
	+ 377 124 7 0.424 -7.505295e+00 -2.719410e-01 -9.066700e-02 # Hw SPCE
	+ 378 124 8 -0.848 -7.411891e+00 -1.100775e+00 4.609760e-01 # Ow SPCE
	+ 379 124 7 0.424 -6.527834e+00 -1.528574e+00 2.727450e-01 # Hw SPCE
	+ 380 125 7 0.424 3.068220e-01 -3.790022e+00 8.579349e+00 # Hw SPCE
	+ 381 125 8 -0.848 -2.148180e-01 -4.639512e+00 8.500234e+00 # Ow SPCE
	+ 382 125 7 0.424 4.149210e-01 -5.408054e+00 8.387215e+00 # Hw SPCE
	+ 383 126 7 0.424 -8.518890e-01 -1.045087e+01 7.842724e+00 # Hw SPCE
	+ 384 126 8 -0.848 -1.360750e+00 -1.125793e+01 7.543188e+00 # Ow SPCE
	+ 385 126 7 0.424 -1.773072e+00 -1.107938e+01 6.649818e+00 # Hw SPCE
	+ 386 127 7 0.424 -2.370952e+00 6.339937e+00 -8.430393e+00 # Hw SPCE
	+ 387 127 8 -0.848 -1.530509e+00 6.878325e+00 -8.491990e+00 # Ow SPCE
	+ 388 127 7 0.424 -1.744578e+00 7.792086e+00 -8.837266e+00 # Hw SPCE
	+ 389 128 7 0.424 1.140085e+01 -1.140059e+01 1.139990e+01 # Hw SPCE
	+ 390 128 8 -0.848 1.084014e+01 -1.057258e+01 1.139988e+01 # Ow SPCE
	+ 391 128 7 0.424 9.872586e+00 -1.082525e+01 1.139983e+01 # Hw SPCE
	+ 392 129 7 0.424 3.447798e+00 3.440664e+00 -1.132084e+01 # Hw SPCE
	+ 393 129 8 -0.848 3.036412e+00 4.294712e+00 -1.100247e+01 # Ow SPCE
	+ 394 129 7 0.424 2.123795e+00 4.393292e+00 -1.139922e+01 # Hw SPCE
	+ 395 130 7 0.424 -1.131972e+01 -1.016931e+01 -2.053470e-01 # Hw SPCE
	+ 396 130 8 -0.848 -1.140292e+01 -1.034768e+01 -1.185787e+00 # Ow SPCE
	+ 397 130 7 0.424 -1.119980e+01 -9.511428e+00 -1.695125e+00 # Hw SPCE
	+ 398 131 7 0.424 -8.571475e+00 8.973702e+00 -1.127116e+01 # Hw SPCE
	+ 399 131 8 -0.848 -8.529591e+00 8.190626e+00 -1.065064e+01 # Ow SPCE
	+ 400 131 7 0.424 -8.843154e+00 8.467868e+00 -9.742449e+00 # Hw SPCE
	+ 401 132 7 0.424 -7.354856e+00 1.731842e+00 -9.013785e+00 # Hw SPCE
	+ 402 132 8 -0.848 -8.148780e+00 2.192748e+00 -8.617235e+00 # Ow SPCE
	+ 403 132 7 0.424 -8.929717e+00 1.568145e+00 -8.614230e+00 # Hw SPCE
	+ 404 133 7 0.424 6.318644e+00 -8.508302e+00 5.035879e+00 # Hw SPCE
	+ 405 133 8 -0.848 5.754351e+00 -8.463802e+00 5.860253e+00 # Ow SPCE
	+ 406 133 7 0.424 4.811014e+00 -8.249070e+00 5.607260e+00 # Hw SPCE
	+ 407 134 7 0.424 4.833927e+00 -5.046849e+00 5.577195e+00 # Hw SPCE
	+ 408 134 8 -0.848 4.955537e+00 -4.063687e+00 5.713589e+00 # Ow SPCE
	+ 409 134 7 0.424 4.764954e+00 -3.582396e+00 4.857997e+00 # Hw SPCE
	+ 410 135 7 0.424 1.132612e+01 -1.108282e+01 6.930767e+00 # Hw SPCE
	+ 411 135 8 -0.848 1.139238e+01 -1.140009e+01 7.876786e+00 # Ow SPCE
	+ 412 135 7 0.424 1.048514e+01 -1.138657e+01 8.297193e+00 # Hw SPCE
	+ 413 136 7 0.424 -3.982647e+00 -1.140088e+01 -7.490385e+00 # Hw SPCE
	+ 414 136 8 -0.848 -4.493408e+00 -1.094876e+01 -8.221627e+00 # Ow SPCE
	+ 415 136 7 0.424 -5.445539e+00 -1.125375e+01 -8.200968e+00 # Hw SPCE
	+ 416 137 7 0.424 -3.332489e+00 -8.635742e+00 -1.140209e+01 # Hw SPCE
	+ 417 137 8 -0.848 -2.604033e+00 -9.320730e+00 -1.141402e+01 # Ow SPCE
	+ 418 137 7 0.424 -1.715378e+00 -8.862186e+00 -1.141942e+01 # Hw SPCE
	+ 419 138 7 0.424 -6.970407e+00 1.140411e+01 7.279794e+00 # Hw SPCE
	+ 420 138 8 -0.848 -7.694561e+00 1.101209e+01 6.712413e+00 # Ow SPCE
	+ 421 138 7 0.424 -8.575673e+00 1.140185e+01 6.980222e+00 # Hw SPCE
	+ 422 139 7 0.424 9.908737e+00 7.216077e+00 -7.637308e+00 # Hw SPCE
	+ 423 139 8 -0.848 1.055135e+01 7.980654e+00 -7.687021e+00 # Ow SPCE
	+ 424 139 7 0.424 1.139654e+01 7.737163e+00 -7.211248e+00 # Hw SPCE
	+ 425 140 7 0.424 -8.331791e+00 -1.019230e+01 -7.982181e+00 # Hw SPCE
	+ 426 140 8 -0.848 -8.439124e+00 -1.118592e+01 -8.016768e+00 # Ow SPCE
	+ 427 140 7 0.424 -9.390650e+00 -1.141130e+01 -8.226052e+00 # Hw SPCE
	+ 428 141 7 0.424 -8.546238e+00 -1.140920e+01 2.278304e+00 # Hw SPCE
	+ 429 141 8 -0.848 -9.360980e+00 -1.122084e+01 2.826681e+00 # Ow SPCE
	+ 430 141 7 0.424 -1.017920e+01 -1.140107e+01 2.280753e+00 # Hw SPCE
	+ 431 142 7 0.424 -7.737819e+00 1.139302e+01 3.737247e+00 # Hw SPCE
	+ 432 142 8 -0.848 -8.605399e+00 1.091689e+01 3.593701e+00 # Ow SPCE
	+ 433 142 7 0.424 -9.334726e+00 1.139962e+01 4.078525e+00 # Hw SPCE
	+ 434 143 7 0.424 -9.568661e+00 -1.497916e+00 8.833282e+00 # Hw SPCE
	+ 435 143 8 -0.848 -1.030372e+01 -1.046940e+00 8.327012e+00 # Ow SPCE
	+ 436 143 7 0.424 -1.100856e+01 -7.391940e-01 8.966144e+00 # Hw SPCE
	+ 437 144 7 0.424 -5.365165e+00 3.687853e+00 -7.796412e+00 # Hw SPCE
	+ 438 144 8 -0.848 -4.893599e+00 4.506049e+00 -8.125321e+00 # Ow SPCE
	+ 439 144 7 0.424 -5.554743e+00 5.246925e+00 -8.243603e+00 # Hw SPCE
	+ 440 145 7 0.424 -7.514444e+00 -1.140298e+01 -5.171239e+00 # Hw SPCE
	+ 441 145 8 -0.848 -6.633588e+00 -1.096237e+01 -4.998160e+00 # Ow SPCE
	+ 442 145 7 0.424 -6.188538e+00 -1.140207e+01 -4.218035e+00 # Hw SPCE
	+ 443 146 7 0.424 3.358604e+00 -9.679147e+00 2.795786e+00 # Hw SPCE
	+ 444 146 8 -0.848 3.273815e+00 -1.046969e+01 3.402295e+00 # Ow SPCE
	+ 445 146 7 0.424 3.103298e+00 -1.129086e+01 2.857680e+00 # Hw SPCE
	+ 446 147 7 0.424 -3.615770e+00 5.871663e+00 5.580603e+00 # Hw SPCE
	+ 447 147 8 -0.848 -4.042703e+00 6.504940e+00 6.226117e+00 # Ow SPCE
	+ 448 147 7 0.424 -4.662915e+00 7.115350e+00 5.733434e+00 # Hw SPCE
	+ 449 148 7 0.424 -1.139508e+01 1.085272e+00 -1.834611e+00 # Hw SPCE
	+ 450 148 8 -0.848 -1.130565e+01 2.069912e+00 -1.984569e+00 # Ow SPCE
	+ 451 148 7 0.424 -1.139771e+01 2.268171e+00 -2.960385e+00 # Hw SPCE
	+ 452 149 7 0.424 1.046636e+00 -7.626163e+00 3.510153e+00 # Hw SPCE
	+ 453 149 8 -0.848 1.188830e-01 -7.979151e+00 3.389018e+00 # Ow SPCE
	+ 454 149 7 0.424 -1.122020e-01 -8.578944e+00 4.155078e+00 # Hw SPCE
	+ 455 150 7 0.424 4.369640e-01 -1.044603e+01 1.420943e+00 # Hw SPCE
	+ 456 150 8 -0.848 1.147700e-01 -1.139123e+01 1.368081e+00 # Ow SPCE
	+ 457 150 7 0.424 -8.839710e-01 -1.140067e+01 1.318825e+00 # Hw SPCE
	+ 458 151 7 0.424 -3.374983e+00 5.819060e+00 -1.138932e+01 # Hw SPCE
	+ 459 151 8 -0.848 -2.743912e+00 6.594727e+00 -1.139882e+01 # Ow SPCE
	+ 460 151 7 0.424 -1.802347e+00 6.258216e+00 -1.141347e+01 # Hw SPCE
	+ 461 152 7 0.424 3.216545e+00 8.656630e-01 -3.254260e+00 # Hw SPCE
	+ 462 152 8 -0.848 3.776840e+00 1.066360e+00 -4.057872e+00 # Ow SPCE
	+ 463 152 7 0.424 4.490036e+00 1.722598e+00 -3.811494e+00 # Hw SPCE
	+ 464 153 7 0.424 -9.000061e+00 7.571897e+00 7.566441e+00 # Hw SPCE
	+ 465 153 8 -0.848 -8.025996e+00 7.681574e+00 7.764353e+00 # Ow SPCE
	+ 466 153 7 0.424 -7.631938e+00 6.793528e+00 8.001190e+00 # Hw SPCE
	+ 467 154 7 0.424 -1.140078e+01 -4.716466e+00 5.369717e+00 # Hw SPCE
	+ 468 154 8 -0.848 -1.082647e+01 -3.898272e+00 5.396622e+00 # Ow SPCE
	+ 469 154 7 0.424 -1.140193e+01 -3.091342e+00 5.529710e+00 # Hw SPCE
	+ 470 155 7 0.424 -8.888606e+00 -1.121521e+01 -1.140098e+01 # Hw SPCE
	+ 471 155 8 -0.848 -9.362375e+00 -1.040666e+01 -1.105199e+01 # Ow SPCE
	+ 472 155 7 0.424 -8.917318e+00 -9.582480e+00 -1.140221e+01 # Hw SPCE
	+ 473 156 7 0.424 -7.642900e+00 3.823882e+00 8.427046e+00 # Hw SPCE
	+ 474 156 8 -0.848 -8.638859e+00 3.734186e+00 8.431555e+00 # Ow SPCE
	+ 475 156 7 0.424 -8.887150e+00 2.784784e+00 8.623880e+00 # Hw SPCE
	+ 476 157 7 0.424 5.031678e+00 1.141447e+01 -1.140228e+01 # Hw SPCE
	+ 477 157 8 -0.848 5.848206e+00 1.136582e+01 -1.082703e+01 # Ow SPCE
	+ 478 157 7 0.424 6.664605e+00 1.140133e+01 -1.140343e+01 # Hw SPCE
	+ 479 158 7 0.424 1.122345e+01 8.644385e+00 -3.787149e+00 # Hw SPCE
	+ 480 158 8 -0.848 1.138416e+01 9.585957e+00 -4.083141e+00 # Ow SPCE
	+ 481 158 7 0.424 1.139738e+01 1.018854e+01 -3.285195e+00 # Hw SPCE
	+ 482 159 7 0.424 -6.252389e+00 1.140121e+01 -1.140701e+01 # Hw SPCE
	+ 483 159 8 -0.848 -5.541583e+00 1.082414e+01 -1.100483e+01 # Ow SPCE
	+ 484 159 7 0.424 -4.852454e+00 1.140102e+01 -1.056630e+01 # Hw SPCE
	+ 485 160 7 0.424 7.110045e+00 -1.139027e+01 1.037654e+01 # Hw SPCE
	+ 486 160 8 -0.848 7.122241e+00 -1.123358e+01 9.388967e+00 # Ow SPCE
	+ 487 160 7 0.424 7.484643e+00 -1.032076e+01 9.200758e+00 # Hw SPCE
	+ 488 161 7 0.424 3.957193e+00 -3.206309e+00 8.528674e+00 # Hw SPCE
	+ 489 161 8 -0.848 3.409210e+00 -4.042502e+00 8.506361e+00 # Ow SPCE
	+ 490 161 7 0.424 4.014810e+00 -4.836604e+00 8.454889e+00 # Hw SPCE
	+ 491 162 7 0.424 -5.775870e+00 8.237180e+00 -9.461810e+00 # Hw SPCE
	+ 492 162 8 -0.848 -5.112493e+00 7.948752e+00 -1.015227e+01 # Ow SPCE
	+ 493 162 7 0.424 -5.576779e+00 7.824578e+00 -1.102921e+01 # Hw SPCE
	+ 494 163 7 0.424 -9.913790e-01 -4.829647e+00 -7.409647e+00 # Hw SPCE
	+ 495 163 8 -0.848 -9.405940e-01 -4.214905e+00 -6.622555e+00 # Ow SPCE
	+ 496 163 7 0.424 -1.303784e+00 -4.677910e+00 -5.814026e+00 # Hw SPCE
	+ 497 164 7 0.424 6.366138e+00 -1.140132e+01 5.828508e+00 # Hw SPCE
	+ 498 164 8 -0.848 7.332053e+00 -1.127332e+01 5.603510e+00 # Ow SPCE
	+ 499 164 7 0.424 7.884971e+00 -1.139203e+01 6.428247e+00 # Hw SPCE
	+ 500 165 7 0.424 -6.016757e+00 -1.034832e+01 -1.139724e+01 # Hw SPCE
	+ 501 165 8 -0.848 -5.763151e+00 -1.131539e+01 -1.137603e+01 # Ow SPCE
	+ 502 165 7 0.424 -4.766638e+00 -1.139859e+01 -1.136968e+01 # Hw SPCE
	+ 503 166 7 0.424 1.140025e+01 1.139498e+01 6.303527e+00 # Hw SPCE
	+ 504 166 8 -0.848 1.083798e+01 1.140238e+01 5.476605e+00 # Ow SPCE
	+ 505 166 7 0.424 1.140163e+01 1.115638e+01 4.688072e+00 # Hw SPCE
	+ 506 167 7 0.424 8.599019e+00 -1.900907e+00 8.468675e+00 # Hw SPCE
	+ 507 167 8 -0.848 8.904153e+00 -2.382409e+00 7.647062e+00 # Ow SPCE
	+ 508 167 7 0.424 9.529819e+00 -1.797465e+00 7.130939e+00 # Hw SPCE
	+ 509 168 7 0.424 5.221198e+00 2.837830e+00 -8.851760e-01 # Hw SPCE
	+ 510 168 8 -0.848 4.586799e+00 2.810269e+00 -1.126620e-01 # Ow SPCE
	+ 511 168 7 0.424 3.681704e+00 2.532254e+00 -4.343910e-01 # Hw SPCE
	+ 512 169 7 0.424 8.865917e+00 5.802009e+00 2.930760e+00 # Hw SPCE
	+ 513 169 8 -0.848 8.087886e+00 5.527842e+00 2.365517e+00 # Ow SPCE
	+ 514 169 7 0.424 7.451451e+00 6.294420e+00 2.280035e+00 # Hw SPCE
	+ 515 170 7 0.424 1.135088e+01 -5.955300e+00 -1.138982e+01 # Hw SPCE
	+ 516 170 8 -0.848 1.079587e+01 -5.542174e+00 -1.066781e+01 # Ow SPCE
	+ 517 170 7 0.424 1.139181e+01 -5.070136e+00 -1.001816e+01 # Hw SPCE
	+ 518 171 7 0.424 -3.455235e+00 -3.140007e+00 1.022440e+01 # Hw SPCE
	+ 519 171 8 -0.848 -3.769031e+00 -3.060219e+00 1.117053e+01 # Ow SPCE
	+ 520 171 7 0.424 -4.339801e+00 -3.848611e+00 1.140000e+01 # Hw SPCE
	+ 521 172 7 0.424 1.585583e+00 -7.866962e+00 3.280760e-01 # Hw SPCE
	+ 522 172 8 -0.848 1.931781e+00 -6.935256e+00 4.379450e-01 # Ow SPCE
	+ 523 172 7 0.424 1.178830e+00 -6.327493e+00 6.903090e-01 # Hw SPCE
	+ 524 173 7 0.424 4.138301e+00 -1.139760e+01 7.833338e+00 # Hw SPCE
	+ 525 173 8 -0.848 3.861001e+00 -1.044561e+01 7.963063e+00 # Ow SPCE
	+ 526 173 7 0.424 4.605472e+00 -9.937684e+00 8.396386e+00 # Hw SPCE
	+ 527 174 7 0.424 -1.141196e+01 -9.256675e+00 -7.704892e+00 # Hw SPCE
	+ 528 174 8 -0.848 -1.140605e+01 -8.264904e+00 -7.832783e+00 # Ow SPCE
	+ 529 174 7 0.424 -1.048491e+01 -7.912896e+00 -7.666690e+00 # Hw SPCE
	+ 530 175 7 0.424 5.588896e+00 -8.748168e+00 -6.845700e-01 # Hw SPCE
	+ 531 175 8 -0.848 5.544020e+00 -8.582132e+00 3.005280e-01 # Ow SPCE
	+ 532 175 7 0.424 4.651569e+00 -8.195537e+00 5.330690e-01 # Hw SPCE
	+ 533 176 7 0.424 -4.662564e+00 -5.947765e+00 -1.140516e+01 # Hw SPCE
	+ 534 176 8 -0.848 -5.655382e+00 -6.067194e+00 -1.141221e+01 # Ow SPCE
	+ 535 176 7 0.424 -5.873679e+00 -7.043062e+00 -1.141744e+01 # Hw SPCE
	+ 536 177 7 0.424 7.358300e-01 -1.140485e+01 4.696992e+00 # Hw SPCE
	+ 537 177 8 -0.848 1.016355e+00 -1.097676e+01 5.556087e+00 # Ow SPCE
	+ 538 177 7 0.424 1.862627e+00 -1.140056e+01 5.878912e+00 # Hw SPCE
	+ 539 178 7 0.424 -8.568490e+00 2.727798e+00 5.129882e+00 # Hw SPCE
	+ 540 178 8 -0.848 -8.219544e+00 2.381060e+00 4.259244e+00 # Ow SPCE
	+ 541 178 7 0.424 -8.425088e+00 3.036873e+00 3.532843e+00 # Hw SPCE
	+ 542 179 7 0.424 1.762739e+00 -2.416112e+00 -7.113420e+00 # Hw SPCE
	+ 543 179 8 -0.848 2.350817e+00 -1.721675e+00 -6.698788e+00 # Ow SPCE
	+ 544 179 7 0.424 2.183872e+00 -8.385490e-01 -7.137213e+00 # Hw SPCE
	+ 545 180 7 0.424 -1.010838e+00 -6.318755e+00 5.911107e+00 # Hw SPCE
	+ 546 180 8 -0.848 -1.924348e+00 -6.035597e+00 6.203202e+00 # Ow SPCE
	+ 547 180 7 0.424 -2.005428e+00 -5.041781e+00 6.127333e+00 # Hw SPCE
	+ 548 181 7 0.424 -3.913040e+00 6.499843e+00 -5.862375e+00 # Hw SPCE
	+ 549 181 8 -0.848 -4.618241e+00 6.100495e+00 -5.276532e+00 # Ow SPCE
	+ 550 181 7 0.424 -4.362920e+00 5.163234e+00 -5.039144e+00 # Hw SPCE
	+ 551 182 7 0.424 7.973962e+00 1.101042e+01 9.841172e+00 # Hw SPCE
	+ 552 182 8 -0.848 8.556131e+00 1.141136e+01 1.054851e+01 # Ow SPCE
	+ 553 182 7 0.424 8.404184e+00 1.093525e+01 1.141467e+01 # Hw SPCE
	+ 554 183 7 0.424 8.764931e+00 -6.915650e+00 -1.233228e+00 # Hw SPCE
	+ 555 183 8 -0.848 8.720155e+00 -7.299281e+00 -3.108280e-01 # Ow SPCE
	+ 556 183 7 0.424 8.534136e+00 -8.280249e+00 -3.664940e-01 # Hw SPCE
	+ 557 184 7 0.424 -8.515297e+00 3.739260e+00 -1.140166e+01 # Hw SPCE
	+ 558 184 8 -0.848 -8.617032e+00 4.611323e+00 -1.092296e+01 # Ow SPCE
	+ 559 184 7 0.424 -8.095385e+00 5.317328e+00 -1.140195e+01 # Hw SPCE
	+ 560 185 7 0.424 4.631914e+00 6.555606e+00 -1.609378e+00 # Hw SPCE
	+ 561 185 8 -0.848 4.381165e+00 5.822565e+00 -9.770990e-01 # Ow SPCE
	+ 562 185 7 0.424 3.419889e+00 5.919275e+00 -7.190400e-01 # Hw SPCE
	+ 563 186 7 0.424 -1.137531e+01 6.886543e+00 -1.003874e+01 # Hw SPCE
	+ 564 186 8 -0.848 -1.133380e+01 6.857205e+00 -1.103744e+01 # Ow SPCE
	+ 565 186 7 0.424 -1.140398e+01 7.785977e+00 -1.140139e+01 # Hw SPCE
	+ 566 187 7 0.424 5.397078e+00 -3.322820e-01 -6.306281e+00 # Hw SPCE
	+ 567 187 8 -0.848 6.392593e+00 -4.123670e-01 -6.356637e+00 # Ow SPCE
	+ 568 187 7 0.424 6.643792e+00 -1.371940e+00 -6.483596e+00 # Hw SPCE
	+ 569 188 7 0.424 -1.906920e+00 1.140014e+01 6.125470e-01 # Hw SPCE
	+ 570 188 8 -0.848 -1.312569e+00 1.082867e+01 4.670800e-02 # Ow SPCE
	+ 571 188 7 0.424 -8.423350e-01 1.140027e+01 -6.257110e-01 # Hw SPCE
	+ 572 189 7 0.424 1.120453e+01 5.751523e+00 -4.893910e+00 # Hw SPCE
	+ 573 189 8 -0.848 1.034523e+01 5.760943e+00 -4.382523e+00 # Ow SPCE
	+ 574 189 7 0.424 9.701551e+00 5.119893e+00 -4.800529e+00 # Hw SPCE
	+ 575 190 7 0.424 4.395647e+00 6.858139e+00 1.140148e+01 # Hw SPCE
	+ 576 190 8 -0.848 5.051756e+00 6.103590e+00 1.138822e+01 # Ow SPCE
	+ 577 190 7 0.424 5.053762e+00 5.679513e+00 1.048259e+01 # Hw SPCE
	+ 578 191 7 0.424 1.642084e+00 7.252661e+00 9.873667e+00 # Hw SPCE
	+ 579 191 8 -0.848 1.796679e+00 8.035849e+00 1.047593e+01 # Ow SPCE
	+ 580 191 7 0.424 1.490044e+00 7.810777e+00 1.140076e+01 # Hw SPCE
	+ 581 192 7 0.424 -2.011018e+00 -5.735678e+00 1.134187e+01 # Hw SPCE
	+ 582 192 8 -0.848 -1.368925e+00 -4.969371e+00 1.136402e+01 # Ow SPCE
	+ 583 192 7 0.424 -4.333700e-01 -5.319628e+00 1.140936e+01 # Hw SPCE
	+ 584 193 7 0.424 -1.134397e+01 1.061265e+01 -1.897806e+00 # Hw SPCE
	+ 585 193 8 -0.848 -1.094865e+01 1.140004e+01 -1.424800e+00 # Ow SPCE
	+ 586 193 7 0.424 -9.951869e+00 1.132001e+01 -1.419989e+00 # Hw SPCE
	+ 587 194 7 0.424 -6.339154e+00 -2.365451e+00 -3.497538e+00 # Hw SPCE
	+ 588 194 8 -0.848 -6.288103e+00 -1.491526e+00 -3.014166e+00 # Ow SPCE
	+ 589 194 7 0.424 -5.329507e+00 -1.240558e+00 -2.879595e+00 # Hw SPCE
	+ 590 195 7 0.424 -7.471343e+00 6.280380e-01 -6.149211e+00 # Hw SPCE
	+ 591 195 8 -0.848 -6.667376e+00 1.092400e-01 -5.858547e+00 # Ow SPCE
	+ 592 195 7 0.424 -6.051697e+00 7.079260e-01 -5.346187e+00 # Hw SPCE
	+ 593 196 7 0.424 -8.710057e+00 5.065446e+00 -7.960570e+00 # Hw SPCE
	+ 594 196 8 -0.848 -9.226333e+00 5.870563e+00 -7.668603e+00 # Ow SPCE
	+ 595 196 7 0.424 -1.013277e+01 5.589114e+00 -7.353696e+00 # Hw SPCE
	+ 596 197 7 0.424 2.390407e+00 4.920844e+00 -6.538620e+00 # Hw SPCE
	+ 597 197 8 -0.848 2.931857e+00 4.105600e+00 -6.333169e+00 # Ow SPCE
	+ 598 197 7 0.424 3.725946e+00 4.071221e+00 -6.939996e+00 # Hw SPCE
	+ 599 198 7 0.424 1.327497e+00 1.139336e+01 1.747043e+00 # Hw SPCE
	+ 600 198 8 -0.848 2.296533e+00 1.140027e+01 1.500222e+00 # Ow SPCE
	+ 601 198 7 0.424 2.835421e+00 1.102630e+01 2.255038e+00 # Hw SPCE
	+ 602 199 7 0.424 -2.648663e+00 -3.126922e+00 -9.359531e+00 # Hw SPCE
	+ 603 199 8 -0.848 -3.545872e+00 -3.508676e+00 -9.137540e+00 # Ow SPCE
	+ 604 199 7 0.424 -3.475052e+00 -4.503147e+00 -9.060015e+00 # Hw SPCE
	+ 605 200 7 0.424 6.815447e+00 5.596426e+00 -9.775793e+00 # Hw SPCE
	+ 606 200 8 -0.848 6.367937e+00 4.788717e+00 -1.015964e+01 # Ow SPCE
	+ 607 200 7 0.424 6.076761e+00 4.184782e+00 -9.417701e+00 # Hw SPCE
	+ 608 201 7 0.424 1.002310e+01 3.037034e+00 3.047474e+00 # Hw SPCE
	+ 609 201 8 -0.848 1.050538e+01 3.385523e+00 2.243756e+00 # Ow SPCE
	+ 610 201 7 0.424 1.138738e+01 3.765180e+00 2.522915e+00 # Hw SPCE
	+ 611 202 7 0.424 8.677445e+00 -3.555450e-01 3.921112e+00 # Hw SPCE
	+ 612 202 8 -0.848 9.157334e+00 -1.223151e+00 4.051371e+00 # Ow SPCE
	+ 613 202 7 0.424 8.501613e+00 -1.930307e+00 4.315869e+00 # Hw SPCE
	+ 614 203 7 0.424 -1.140487e+01 -1.504789e+00 -9.585521e+00 # Hw SPCE
	+ 615 203 8 -0.848 -1.098830e+01 -1.029834e+00 -8.810352e+00 # Ow SPCE
	+ 616 203 7 0.424 -1.140384e+01 -1.256940e-01 -8.711037e+00 # Hw SPCE
	+ 617 204 7 0.424 -1.025432e+01 -3.689039e+00 -1.137680e+01 # Hw SPCE
	+ 618 204 8 -0.848 -9.511031e+00 -3.020098e+00 -1.138325e+01 # Ow SPCE
	+ 619 204 7 0.424 -8.632723e+00 -3.497910e+00 -1.139968e+01 # Hw SPCE
	+ 620 205 7 0.424 1.140019e+01 -5.170281e+00 -6.616230e-01 # Hw SPCE
	+ 621 205 8 -0.848 1.138842e+01 -4.615094e+00 1.700180e-01 # Ow SPCE
	+ 622 205 7 0.424 1.140269e+01 -3.645930e+00 -7.598500e-02 # Hw SPCE
	+ 623 206 7 0.424 -1.140159e+01 -2.829726e+00 -4.189282e+00 # Hw SPCE
	+ 624 206 8 -0.848 -1.082634e+01 -2.062642e+00 -3.905264e+00 # Ow SPCE
	+ 625 206 7 0.424 -1.140331e+01 -1.273724e+00 -3.693821e+00 # Hw SPCE
	+ 626 207 7 0.424 7.671247e+00 -1.100066e+01 -5.382459e+00 # Hw SPCE
	+ 627 207 8 -0.848 8.227782e+00 -1.143357e+01 -6.091585e+00 # Ow SPCE
	+ 628 207 7 0.424 8.607160e+00 -1.073052e+01 -6.693075e+00 # Hw SPCE
	+ 629 208 7 0.424 -9.247593e+00 -1.961531e+00 -6.454254e+00 # Hw SPCE
	+ 630 208 8 -0.848 -8.527426e+00 -2.250040e+00 -5.823286e+00 # Ow SPCE
	+ 631 208 7 0.424 -8.180067e+00 -3.145696e+00 -6.101032e+00 # Hw SPCE
	+ 632 209 7 0.424 -9.478863e+00 8.653227e+00 -6.578824e+00 # Hw SPCE
	+ 633 209 8 -0.848 -1.044463e+01 8.430573e+00 -6.445748e+00 # Ow SPCE
	+ 634 209 7 0.424 -1.094590e+01 8.600772e+00 -7.294138e+00 # Hw SPCE
	+ 635 210 7 0.424 -1.152917e+00 5.152930e+00 -4.571284e+00 # Hw SPCE
	+ 636 210 8 -0.848 -5.887440e-01 5.688414e+00 -5.199747e+00 # Ow SPCE
	+ 637 210 7 0.424 -6.335200e-01 5.285284e+00 -6.113793e+00 # Hw SPCE
	+ 638 211 7 0.424 -9.752780e-01 3.175514e+00 -1.881655e+00 # Hw SPCE
	+ 639 211 8 -0.848 -3.577060e-01 2.401495e+00 -2.021293e+00 # Ow SPCE
	+ 640 211 7 0.424 -8.908300e-01 1.586407e+00 -2.248032e+00 # Hw SPCE
	+ 641 212 7 0.424 1.140106e+01 -7.254792e+00 3.595238e+00 # Hw SPCE
	+ 642 212 8 -0.848 1.138644e+01 -7.912485e+00 2.842094e+00 # Ow SPCE
	+ 643 212 7 0.424 1.127576e+01 -7.425020e+00 1.975995e+00 # Hw SPCE
	+ 644 213 7 0.424 -1.138797e+01 3.370290e-01 5.500476e+00 # Hw SPCE
	+ 645 213 8 -0.848 -1.081751e+01 8.974410e-01 6.100904e+00 # Ow SPCE
	+ 646 213 7 0.424 -1.139981e+01 1.401865e+00 6.738463e+00 # Hw SPCE
	+ 647 214 7 0.424 -1.883004e+00 9.774522e+00 -1.140011e+01 # Hw SPCE
	+ 648 214 8 -0.848 -1.971620e+00 1.064043e+01 -1.090781e+01 # Ow SPCE
	+ 649 214 7 0.424 -1.453923e+00 1.135006e+01 -1.138574e+01 # Hw SPCE
	+ 650 215 7 0.424 -5.085153e+00 -8.407180e+00 -5.270378e+00 # Hw SPCE
	+ 651 215 8 -0.848 -4.381948e+00 -9.051436e+00 -5.571106e+00 # Ow SPCE
	+ 652 215 7 0.424 -3.956157e+00 -9.476817e+00 -4.772512e+00 # Hw SPCE
	+ 653 216 7 0.424 9.805796e+00 2.632110e-01 -5.069023e+00 # Hw SPCE
	+ 654 216 8 -0.848 1.040786e+01 7.123290e-01 -4.408862e+00 # Ow SPCE
	+ 655 216 7 0.424 1.134993e+01 4.124760e-01 -4.559138e+00 # Hw SPCE
	+ 656 217 7 0.424 3.499190e+00 -9.958891e+00 -4.370091e+00 # Hw SPCE
	+ 657 217 8 -0.848 2.611516e+00 -1.041914e+01 -4.355745e+00 # Ow SPCE
	+ 658 217 7 0.424 2.748626e+00 -1.140468e+01 -4.256142e+00 # Hw SPCE
	+ 659 218 7 0.424 -7.147617e+00 -8.108595e+00 3.418386e+00 # Hw SPCE
	+ 660 218 8 -0.848 -7.404483e+00 -8.233921e+00 2.460099e+00 # Ow SPCE
	+ 661 218 7 0.424 -8.385759e+00 -8.416643e+00 2.399202e+00 # Hw SPCE
	+ 662 219 7 0.424 1.653782e+00 2.100975e+00 -8.475867e+00 # Hw SPCE
	+ 663 219 8 -0.848 1.233561e+00 2.924180e+00 -8.857636e+00 # Ow SPCE
	+ 664 219 7 0.424 4.712410e-01 3.209370e+00 -8.276658e+00 # Hw SPCE
	+ 665 220 7 0.424 -5.935466e+00 -4.214371e+00 2.167686e+00 # Hw SPCE
	+ 666 220 8 -0.848 -5.283837e+00 -4.956574e+00 2.324254e+00 # Ow SPCE
	+ 667 220 7 0.424 -5.681013e+00 -5.819989e+00 2.013182e+00 # Hw SPCE
	+ 668 221 7 0.424 -8.045415e+00 -1.452049e+00 -9.210184e+00 # Hw SPCE
	+ 669 221 8 -0.848 -7.262771e+00 -1.805556e+00 -8.697835e+00 # Ow SPCE
	+ 670 221 7 0.424 -7.148813e+00 -2.779599e+00 -8.893418e+00 # Hw SPCE
	+ 671 222 7 0.424 -6.149010e+00 3.803785e+00 1.670369e+00 # Hw SPCE
	+ 672 222 8 -0.848 -5.867854e+00 2.892804e+00 1.972137e+00 # Ow SPCE
	+ 673 222 7 0.424 -6.038590e+00 2.232090e+00 1.241175e+00 # Hw SPCE
	+ 674 223 7 0.424 1.981496e+00 -9.826968e+00 -8.427762e+00 # Hw SPCE
	+ 675 223 8 -0.848 1.528408e+00 -9.948408e+00 -7.544607e+00 # Ow SPCE
	+ 676 223 7 0.424 8.044010e-01 -9.265877e+00 -7.444782e+00 # Hw SPCE
	+ 677 224 7 0.424 2.541450e-01 -1.139163e+01 -1.667043e+00 # Hw SPCE
	+ 678 224 8 -0.848 1.139400e-01 -1.073076e+01 -2.404324e+00 # Ow SPCE
	+ 679 224 7 0.424 -1.292100e-02 -9.818586e+00 -2.014641e+00 # Hw SPCE
	+ 680 225 7 0.424 2.818072e+00 -1.630280e-01 1.135497e+01 # Hw SPCE
	+ 681 225 8 -0.848 2.587219e+00 8.088420e-01 1.140162e+01 # Ow SPCE
	+ 682 225 7 0.424 1.627832e+00 9.360000e-01 1.114981e+01 # Hw SPCE
	+ 683 226 7 0.424 -8.000748e+00 -2.261580e-01 6.408360e+00 # Hw SPCE
	+ 684 226 8 -0.848 -7.849976e+00 3.498730e-01 7.211763e+00 # Ow SPCE
	+ 685 226 7 0.424 -7.077734e+00 9.622750e-01 7.042629e+00 # Hw SPCE
	+ 686 227 7 0.424 -8.308426e+00 -3.434536e+00 -1.207571e+00 # Hw SPCE
	+ 687 227 8 -0.848 -8.804348e+00 -3.296958e+00 -2.064971e+00 # Ow SPCE
	+ 688 227 7 0.424 -8.715335e+00 -4.112951e+00 -2.636139e+00 # Hw SPCE
	+ 689 228 7 0.424 -1.475037e+00 -1.089659e+00 -7.493020e+00 # Hw SPCE
	+ 690 228 8 -0.848 -1.079364e+00 -7.754980e-01 -8.356007e+00 # Ow SPCE
	+ 691 228 7 0.424 -1.063658e+00 2.242650e-01 -8.371084e+00 # Hw SPCE
	+ 692 229 7 0.424 -9.975410e+00 -1.140872e+01 5.756530e+00 # Hw SPCE
	+ 693 229 8 -0.848 -1.096689e+01 -1.140871e+01 5.886797e+00 # Ow SPCE
	+ 694 229 7 0.424 -1.141852e+01 -1.125437e+01 5.008045e+00 # Hw SPCE
	+ 695 230 7 0.424 -8.679755e+00 4.940910e-01 -1.140362e+01 # Hw SPCE
	+ 696 230 8 -0.848 -9.536542e+00 -2.158100e-02 -1.140364e+01 # Ow SPCE
	+ 697 230 7 0.424 -1.030830e+01 6.143320e-01 -1.140367e+01 # Hw SPCE
	+ 698 231 7 0.424 -1.119721e+01 -6.536554e+00 -1.140343e+01 # Hw SPCE
	+ 699 231 8 -0.848 -1.140444e+01 -6.841590e+00 -1.047391e+01 # Ow SPCE
	+ 700 231 7 0.424 -1.141243e+01 -6.053451e+00 -9.858461e+00 # Hw SPCE
	+ 701 232 7 0.424 6.822561e+00 5.097034e+00 -3.871112e+00 # Hw SPCE
	+ 702 232 8 -0.848 5.972056e+00 4.689714e+00 -3.538347e+00 # Ow SPCE
	+ 703 232 7 0.424 5.225779e+00 4.919221e+00 -4.163165e+00 # Hw SPCE
	+ 704 233 7 0.424 1.139513e+01 -2.078228e+00 -1.023403e+01 # Hw SPCE
	+ 705 233 8 -0.848 1.078680e+01 -2.299531e+00 -1.099624e+01 # Ow SPCE
	+ 706 233 7 0.424 1.044121e+01 -1.453991e+00 -1.140321e+01 # Hw SPCE
	+ 707 234 7 0.424 7.435297e+00 5.596897e+00 -8.572210e-01 # Hw SPCE
	+ 708 234 8 -0.848 7.630144e+00 4.620774e+00 -7.612010e-01 # Ow SPCE
	+ 709 234 7 0.424 8.619691e+00 4.476587e+00 -7.637170e-01 # Hw SPCE
	+ 710 235 7 0.424 -8.525029e+00 1.136210e+01 1.130281e+01 # Hw SPCE
	+ 711 235 8 -0.848 -8.875944e+00 1.140264e+01 1.036728e+01 # Ow SPCE
	+ 712 235 7 0.424 -8.585654e+00 1.058703e+01 9.866768e+00 # Hw SPCE
	+ 713 236 7 0.424 -1.139956e+01 3.569052e+00 -1.051899e+01 # Hw SPCE
	+ 714 236 8 -0.848 -1.140695e+01 2.888706e+00 -9.786133e+00 # Ow SPCE
	+ 715 236 7 0.424 -1.139912e+01 3.352810e+00 -8.900387e+00 # Hw SPCE
	+ 716 237 7 0.424 -4.833647e+00 -8.879930e-01 7.773738e+00 # Hw SPCE
	+ 717 237 8 -0.848 -5.215014e+00 -1.774173e+00 8.036880e+00 # Ow SPCE
	+ 718 237 7 0.424 -6.052155e+00 -1.633106e+00 8.565363e+00 # Hw SPCE
	+ 719 238 7 0.424 -8.591356e+00 -5.397724e+00 -9.079272e+00 # Hw SPCE
	+ 720 238 8 -0.848 -8.007226e+00 -6.057884e+00 -9.551481e+00 # Ow SPCE
	+ 721 238 7 0.424 -8.511519e+00 -6.910328e+00 -9.689421e+00 # Hw SPCE
	+ 722 239 7 0.424 7.929206e+00 2.361919e+00 -6.104653e+00 # Hw SPCE
	+ 723 239 8 -0.848 7.123853e+00 2.739272e+00 -6.561831e+00 # Ow SPCE
	+ 724 239 7 0.424 6.353951e+00 2.752421e+00 -5.923804e+00 # Hw SPCE
	+ 725 240 7 0.424 5.683737e+00 -1.139606e+01 1.331439e+00 # Hw SPCE
	+ 726 240 8 -0.848 6.591649e+00 -1.138898e+01 1.750540e+00 # Ow SPCE
	+ 727 240 7 0.424 6.510368e+00 -1.114884e+01 2.717869e+00 # Hw SPCE
	+ 728 241 7 0.424 5.523064e+00 3.271186e+00 7.129502e+00 # Hw SPCE
	+ 729 241 8 -0.848 5.618197e+00 2.321380e+00 6.831475e+00 # Ow SPCE
	+ 730 241 7 0.424 4.714257e+00 1.897348e+00 6.775910e+00 # Hw SPCE
	+ 731 242 7 0.424 -6.048632e+00 -1.043369e+01 9.376400e-01 # Hw SPCE
	+ 732 242 8 -0.848 -5.904429e+00 -1.138045e+01 6.498130e-01 # Ow SPCE
	+ 733 242 7 0.424 -5.661160e+00 -1.140064e+01 -3.199360e-01 # Hw SPCE
	+ 734 243 7 0.424 -1.093691e+01 -2.490901e+00 1.140056e+01 # Hw SPCE
	+ 735 243 8 -0.848 -1.140171e+01 -3.376317e+00 1.140003e+01 # Ow SPCE
	+ 736 243 7 0.424 -1.072185e+01 -4.109650e+00 1.139554e+01 # Hw SPCE
	+ 737 244 7 0.424 -7.248700e-01 -1.856490e+00 1.128969e+01 # Hw SPCE
	+ 738 244 8 -0.848 -8.247480e-01 -8.660470e-01 1.138481e+01 # Ow SPCE
	+ 739 244 7 0.424 -1.796110e+00 -6.289300e-01 1.140000e+01 # Hw SPCE
	+ 740 245 7 0.424 1.630825e+00 -1.071310e+01 1.106892e+01 # Hw SPCE
	+ 741 245 8 -0.848 2.314696e+00 -1.140231e+01 1.130833e+01 # Ow SPCE
	+ 742 245 7 0.424 3.137748e+00 -1.126026e+01 1.075841e+01 # Hw SPCE
	+ 743 246 7 0.424 1.140308e+01 7.257690e+00 2.264905e+00 # Hw SPCE
	+ 744 246 8 -0.848 1.113301e+01 8.204569e+00 2.090312e+00 # Ow SPCE
	+ 745 246 7 0.424 1.141275e+01 8.778308e+00 2.860097e+00 # Hw SPCE
	+ 746 247 7 0.424 2.289179e+00 6.703586e+00 6.864875e+00 # Hw SPCE
	+ 747 247 8 -0.848 1.379882e+00 6.751204e+00 6.451460e+00 # Ow SPCE
	+ 748 247 7 0.424 7.965710e-01 7.352558e+00 6.997464e+00 # Hw SPCE
	+ 749 248 7 0.424 8.661101e+00 -9.112223e+00 -3.273145e+00 # Hw SPCE
	+ 750 248 8 -0.848 8.953095e+00 -8.482397e+00 -3.992908e+00 # Ow SPCE
	+ 751 248 7 0.424 9.661501e+00 -8.917080e+00 -4.548976e+00 # Hw SPCE
	+ 752 249 7 0.424 5.426874e+00 -1.102154e+00 -1.121024e+01 # Hw SPCE
	+ 753 249 8 -0.848 4.464239e+00 -1.355972e+00 -1.130464e+01 # Ow SPCE
	+ 754 249 7 0.424 4.389825e+00 -2.347561e+00 -1.141053e+01 # Hw SPCE
	+ 755 250 7 0.424 1.043323e+01 -5.342604e+00 7.966823e+00 # Hw SPCE
	+ 756 250 8 -0.848 1.117958e+01 -4.930067e+00 7.444542e+00 # Ow SPCE
	+ 757 250 7 0.424 1.140126e+01 -4.034571e+00 7.830473e+00 # Hw SPCE
	+ 758 251 7 0.424 -4.827037e+00 -2.525252e+00 -6.539024e+00 # Hw SPCE
	+ 759 251 8 -0.848 -5.101215e+00 -3.350505e+00 -6.045280e+00 # Ow SPCE
	+ 760 251 7 0.424 -4.466667e+00 -4.093197e+00 -6.259187e+00 # Hw SPCE
	+ 761 252 7 0.424 4.193793e+00 1.140261e+01 -1.187685e+00 # Hw SPCE
	+ 762 252 8 -0.848 4.810347e+00 1.100314e+01 -1.866128e+00 # Ow SPCE
	+ 763 252 7 0.424 5.725200e+00 1.139119e+01 -1.754509e+00 # Hw SPCE
	+ 764 253 7 0.424 8.932037e+00 -4.806532e+00 1.880065e+00 # Hw SPCE
	+ 765 253 8 -0.848 8.383239e+00 -3.981983e+00 1.742439e+00 # Ow SPCE
	+ 766 253 7 0.424 8.988080e+00 -3.192172e+00 1.640635e+00 # Hw SPCE
	+ 767 254 7 0.424 7.854156e+00 -3.136794e+00 -1.136673e+01 # Hw SPCE
	+ 768 254 8 -0.848 7.327773e+00 -3.987024e+00 -1.137227e+01 # Ow SPCE
	+ 769 254 7 0.424 7.952025e+00 -4.765072e+00 -1.144263e+01 # Hw SPCE
	+ 770 255 7 0.424 -7.418407e+00 5.613226e+00 5.066635e+00 # Hw SPCE
	+ 771 255 8 -0.848 -6.635481e+00 5.010818e+00 4.911292e+00 # Ow SPCE
	+ 772 255 7 0.424 -6.335725e+00 4.622400e+00 5.782658e+00 # Hw SPCE
	+ 773 256 7 0.424 5.440648e+00 1.140137e+01 1.139892e+01 # Hw SPCE
	+ 774 256 8 -0.848 4.450316e+00 1.128238e+01 1.132762e+01 # Ow SPCE
	+ 775 256 7 0.424 4.225039e+00 1.031100e+01 1.140293e+01 # Hw SPCE
	+ 776 257 7 0.424 -4.792862e+00 4.593260e-01 1.045338e+01 # Hw SPCE
	+ 777 257 8 -0.848 -5.023943e+00 1.824520e-01 1.138609e+01 # Ow SPCE
	+ 778 257 7 0.424 -5.591795e+00 -6.402180e-01 1.135855e+01 # Hw SPCE
	+ 779 258 7 0.424 6.410074e+00 -5.199087e+00 -6.571951e+00 # Hw SPCE
	+ 780 258 8 -0.848 5.619528e+00 -4.655607e+00 -6.289695e+00 # Ow SPCE
	+ 781 258 7 0.424 4.865246e+00 -5.265602e+00 -6.046870e+00 # Hw SPCE
	+ 782 259 7 0.424 -6.901040e-01 6.196203e+00 -1.235451e+00 # Hw SPCE
	+ 783 259 8 -0.848 -2.455600e-02 6.115239e+00 -4.935000e-01 # Ow SPCE
	+ 784 259 7 0.424 -3.825080e-01 6.563286e+00 3.257220e-01 # Hw SPCE
	+ 785 260 7 0.424 -5.240525e+00 3.394820e-01 4.185936e+00 # Hw SPCE
	+ 786 260 8 -0.848 -6.139458e+00 1.891700e-02 3.887342e+00 # Ow SPCE
	+ 787 260 7 0.424 -6.028475e+00 -7.740040e-01 3.288210e+00 # Hw SPCE
	+ 788 261 7 0.424 -3.467180e+00 -2.083763e+00 1.755427e+00 # Hw SPCE
	+ 789 261 8 -0.848 -3.041511e+00 -1.190426e+00 1.899495e+00 # Ow SPCE
	+ 790 261 7 0.424 -2.188862e+00 -1.305780e+00 2.409085e+00 # Hw SPCE
	+ 791 262 7 0.424 1.057664e+01 -1.041172e+01 8.460650e-01 # Hw SPCE
	+ 792 262 8 -0.848 1.014518e+01 -1.131375e+01 8.600240e-01 # Ow SPCE
	+ 793 262 7 0.424 9.262750e+00 -1.126843e+01 3.917610e-01 # Hw SPCE
	+ 794 263 7 0.424 -1.713768e+00 -5.104710e+00 -1.141219e+01 # Hw SPCE
	+ 795 263 8 -0.848 -7.870310e-01 -5.239178e+00 -1.106137e+01 # Ow SPCE
	+ 796 263 7 0.424 -4.550090e-01 -6.142064e+00 -1.133442e+01 # Hw SPCE
	+ 797 264 7 0.424 3.730852e+00 -5.732898e+00 -2.926063e+00 # Hw SPCE
	+ 798 264 8 -0.848 3.295772e+00 -6.172343e+00 -2.140191e+00 # Ow SPCE
	+ 799 264 7 0.424 3.390275e+00 -7.164768e+00 -2.218685e+00 # Hw SPCE
	+ 800 265 7 0.424 8.308976e+00 7.772645e+00 -2.994055e+00 # Hw SPCE
	+ 801 265 8 -0.848 7.362642e+00 8.070736e+00 -3.118934e+00 # Ow SPCE
	+ 802 265 7 0.424 6.973175e+00 8.323512e+00 -2.233260e+00 # Hw SPCE
	+ 803 266 7 0.424 4.741161e+00 -8.487520e+00 -6.665563e+00 # Hw SPCE
	+ 804 266 8 -0.848 5.661829e+00 -8.099885e+00 -6.619629e+00 # Ow SPCE
	+ 805 266 7 0.424 6.328762e+00 -8.791066e+00 -6.897960e+00 # Hw SPCE
	+ 806 267 7 0.424 1.139715e+01 -3.382200e-02 8.768628e+00 # Hw SPCE
	+ 807 267 8 -0.848 1.131997e+01 -5.352450e-01 9.630382e+00 # Ow SPCE
	+ 808 267 7 0.424 1.140552e+01 -1.515883e+00 9.454230e+00 # Hw SPCE
	+ 809 268 7 0.424 3.899079e+00 6.639875e+00 -8.479916e+00 # Hw SPCE
	+ 810 268 8 -0.848 3.260633e+00 7.402130e+00 -8.373360e+00 # Ow SPCE
	+ 811 268 7 0.424 3.770784e+00 8.261373e+00 -8.335317e+00 # Hw SPCE
	+ 812 269 7 0.424 1.121301e+01 -7.736022e+00 1.049824e+01 # Hw SPCE
	+ 813 269 8 -0.848 1.140066e+01 -7.720531e+00 9.516129e+00 # Ow SPCE
	+ 814 269 7 0.424 1.137360e+01 -8.653373e+00 9.156861e+00 # Hw SPCE
	+ 815 270 7 0.424 1.139911e+01 8.419981e+00 5.917345e+00 # Hw SPCE
	+ 816 270 8 -0.848 1.140146e+01 7.428326e+00 6.046243e+00 # Ow SPCE
	+ 817 270 7 0.424 1.102421e+01 6.985583e+00 5.232817e+00 # Hw SPCE
	+ 818 271 7 0.424 3.537685e+00 -7.395864e+00 9.979270e+00 # Hw SPCE
	+ 819 271 8 -0.848 3.401061e+00 -8.215064e+00 1.053627e+01 # Ow SPCE
	+ 820 271 7 0.424 2.965932e+00 -7.961887e+00 1.140031e+01 # Hw SPCE
	+ 821 272 7 0.424 -4.714696e+00 1.522778e+00 -1.786258e+00 # Hw SPCE
	+ 822 272 8 -0.848 -3.978060e+00 1.382167e+00 -1.124748e+00 # Ow SPCE
	+ 823 272 7 0.424 -4.064275e+00 4.726090e-01 -7.182120e-01 # Hw SPCE
	+ 824 273 7 0.424 4.764277e+00 7.500250e+00 1.712658e+00 # Hw SPCE
	+ 825 273 8 -0.848 3.793898e+00 7.703178e+00 1.843751e+00 # Ow SPCE
	+ 826 273 7 0.424 3.314200e+00 6.871391e+00 2.123072e+00 # Hw SPCE
	+ 827 274 7 0.424 1.672581e+00 -4.870612e+00 4.517367e+00 # Hw SPCE
	+ 828 274 8 -0.848 1.322657e+00 -4.133127e+00 5.095007e+00 # Ow SPCE
	+ 829 274 7 0.424 1.761886e+00 -4.175632e+00 5.992376e+00 # Hw SPCE
	+ 830 275 7 0.424 -2.749099e+00 -1.125783e+01 -1.025336e+00 # Hw SPCE
	+ 831 275 8 -0.848 -3.046347e+00 -1.076287e+01 -1.841829e+00 # Ow SPCE
	+ 832 275 7 0.424 -3.476815e+00 -1.140100e+01 -2.480175e+00 # Hw SPCE
	+ 833 276 7 0.424 -1.862940e+00 6.930635e+00 1.140265e+01 # Hw SPCE
	+ 834 276 8 -0.848 -1.861225e+00 7.909974e+00 1.120044e+01 # Ow SPCE
	+ 835 276 7 0.424 -1.368361e+00 8.072976e+00 1.034573e+01 # Hw SPCE
	+ 836 277 7 0.424 3.838370e-01 -2.205209e+00 -1.140139e+01 # Hw SPCE
	+ 837 277 8 -0.848 4.148680e-01 -2.364229e+00 -1.041461e+01 # Ow SPCE
	+ 838 277 7 0.424 1.293546e+00 -2.051318e+00 -1.005404e+01 # Hw SPCE
	+ 839 278 7 0.424 4.708055e+00 -1.107771e+01 -8.416902e+00 # Hw SPCE
	+ 840 278 8 -0.848 4.922665e+00 -1.137479e+01 -7.486481e+00 # Ow SPCE
	+ 841 278 7 0.424 4.083806e+00 -1.139970e+01 -6.942704e+00 # Hw SPCE
	+ 842 279 7 0.424 7.610176e+00 4.216351e+00 5.193014e+00 # Hw SPCE
	+ 843 279 8 -0.848 8.499589e+00 4.321884e+00 5.637769e+00 # Ow SPCE
	+ 844 279 7 0.424 8.641123e+00 5.282680e+00 5.876180e+00 # Hw SPCE
	+ 845 280 7 0.424 6.588021e+00 2.929957e+00 2.349317e+00 # Hw SPCE
	+ 846 280 8 -0.848 7.113261e+00 2.309168e+00 2.931334e+00 # Ow SPCE
	+ 847 280 7 0.424 6.496019e+00 1.846891e+00 3.567976e+00 # Hw SPCE
	+ 848 281 7 0.424 3.534609e+00 -4.761906e+00 1.141501e+01 # Hw SPCE
	+ 849 281 8 -0.848 2.586498e+00 -4.445745e+00 1.138144e+01 # Ow SPCE
	+ 850 281 7 0.424 2.569274e+00 -3.446349e+00 1.135126e+01 # Hw SPCE
	+ 851 282 7 0.424 -5.054462e+00 -3.248816e+00 5.206651e+00 # Hw SPCE
	+ 852 282 8 -0.848 -4.125962e+00 -3.326612e+00 4.843561e+00 # Ow SPCE
	+ 853 282 7 0.424 -3.645461e+00 -2.458538e+00 4.968321e+00 # Hw SPCE
	+ 854 283 7 0.424 1.143637e+01 -8.271968e+00 -1.124978e+00 # Hw SPCE
	+ 855 283 8 -0.848 1.132836e+01 -8.383929e+00 -2.112804e+00 # Ow SPCE
	+ 856 283 7 0.424 1.139400e+01 -7.491196e+00 -2.558584e+00 # Hw SPCE
	+ 857 284 7 0.424 -1.140662e+01 -3.834607e+00 8.436000e+00 # Hw SPCE
	+ 858 284 8 -0.848 -1.082678e+01 -4.649259e+00 8.447637e+00 # Ow SPCE
	+ 859 284 7 0.424 -1.140085e+01 -5.466216e+00 8.502655e+00 # Hw SPCE
	+ 860 285 7 0.424 -4.957126e+00 -4.890335e+00 7.839485e+00 # Hw SPCE
	+ 861 285 8 -0.848 -5.591981e+00 -5.587103e+00 8.173359e+00 # Ow SPCE
	+ 862 285 7 0.424 -6.026115e+00 -5.266511e+00 9.015230e+00 # Hw SPCE
	+ 863 286 7 0.424 -3.210296e+00 -1.102958e+01 1.138664e+01 # Hw SPCE
	+ 864 286 8 -0.848 -2.282787e+00 -1.140251e+01 1.141200e+01 # Ow SPCE
	+ 865 286 7 0.424 -1.897747e+00 -1.140142e+01 1.048910e+01 # Hw SPCE
	+ 866 287 7 0.424 -2.335420e+00 -9.386650e-01 -1.138731e+01 # Hw SPCE
	+ 867 287 8 -0.848 -2.952933e+00 -1.521880e-01 -1.139878e+01 # Ow SPCE
	+ 868 287 7 0.424 -2.417201e+00 6.921860e-01 -1.140350e+01 # Hw SPCE
	+ 869 288 7 0.424 -4.754293e+00 2.683467e+00 8.419142e+00 # Hw SPCE
	+ 870 288 8 -0.848 -4.659221e+00 3.647833e+00 8.172241e+00 # Ow SPCE
	+ 871 288 7 0.424 -3.980844e+00 4.078908e+00 8.767202e+00 # Hw SPCE
	+ 872 289 7 0.424 -3.390273e+00 -6.319922e+00 -3.157590e+00 # Hw SPCE
	+ 873 289 8 -0.848 -3.810022e+00 -5.627264e+00 -3.744136e+00 # Ow SPCE
	+ 874 289 7 0.424 -4.792387e+00 -5.800639e+00 -3.814133e+00 # Hw SPCE
	+ 875 290 7 0.424 -1.048564e+01 7.396450e-01 -5.837584e+00 # Hw SPCE
	+ 876 290 8 -0.848 -1.139822e+01 1.145721e+00 -5.789679e+00 # Ow SPCE
	+ 877 290 7 0.424 -1.137760e+01 2.060483e+00 -6.193146e+00 # Hw SPCE
	+ 878 291 7 0.424 1.140006e+01 4.886800e-02 5.684340e+00 # Hw SPCE
	+ 879 291 8 -0.848 1.127965e+01 7.213160e-01 4.954055e+00 # Ow SPCE
	+ 880 291 7 0.424 1.139588e+01 1.642122e+00 5.326355e+00 # Hw SPCE
	+ 881 292 7 0.424 7.693375e+00 -8.291726e+00 1.140009e+01 # Hw SPCE
	+ 882 292 8 -0.848 6.694755e+00 -8.239204e+00 1.140007e+01 # Ow SPCE
	+ 883 292 7 0.424 6.411420e+00 -7.280183e+00 1.140005e+01 # Hw SPCE
	+ 884 293 7 0.424 6.850360e+00 1.140645e+01 3.955226e+00 # Hw SPCE
	+ 885 293 8 -0.848 6.045836e+00 1.081836e+01 4.038271e+00 # Ow SPCE
	+ 886 293 7 0.424 5.219635e+00 1.138174e+01 4.037380e+00 # Hw SPCE
	+ 887 294 7 0.424 1.431440e+00 -6.105767e+00 -8.635102e+00 # Hw SPCE
	+ 888 294 8 -0.848 2.375797e+00 -5.834873e+00 -8.448535e+00 # Ow SPCE
	+ 889 294 7 0.424 2.814841e+00 -6.528391e+00 -7.877332e+00 # Hw SPCE
	+ 890 295 7 0.424 -5.738658e+00 -8.940900e+00 6.508251e+00 # Hw SPCE
	+ 891 295 8 -0.848 -5.493203e+00 -9.743480e+00 7.051957e+00 # Ow SPCE
	+ 892 295 7 0.424 -4.599226e+00 -1.008328e+01 6.759823e+00 # Hw SPCE
	+ 893 296 7 0.424 -2.955721e+00 2.740070e+00 1.124832e+01 # Hw SPCE
	+ 894 296 8 -0.848 -2.012948e+00 3.036792e+00 1.140042e+01 # Ow SPCE
	+ 895 296 7 0.424 -1.887656e+00 3.954838e+00 1.102426e+01 # Hw SPCE
	+ 896 297 7 0.424 -1.047357e+01 -1.100750e+01 -5.458060e+00 # Hw SPCE
	+ 897 297 8 -0.848 -1.131423e+01 -1.129778e+01 -5.000863e+00 # Ow SPCE
	+ 898 297 7 0.424 -1.114162e+01 -1.140349e+01 -4.021561e+00 # Hw SPCE
	+ 899 298 7 0.424 -1.006179e+01 -4.022479e+00 2.059204e+00 # Hw SPCE
	+ 900 298 8 -0.848 -9.079895e+00 -4.091704e+00 2.235555e+00 # Ow SPCE
	+ 901 298 7 0.424 -8.864435e+00 -5.010915e+00 2.565143e+00 # Hw SPCE
	+ 902 299 7 0.424 -2.699562e+00 1.676409e+00 5.842658e+00 # Hw SPCE
	+ 903 299 8 -0.848 -2.898233e+00 2.651788e+00 5.938387e+00 # Ow SPCE
	+ 904 299 7 0.424 -3.716761e+00 2.878593e+00 5.410588e+00 # Hw SPCE
	+ 905 300 7 0.424 1.092921e+01 -8.738343e+00 -7.261444e+00 # Hw SPCE
	+ 906 300 8 -0.848 1.146488e+01 -7.980917e+00 -7.634750e+00 # Ow SPCE
	+ 907 300 7 0.424 1.094234e+01 -7.527017e+00 -8.356497e+00 # Hw SPCE
	+ 908 301 7 0.424 8.773770e+00 9.233553e+00 4.715591e+00 # Hw SPCE
	+ 909 301 8 -0.848 8.199146e+00 8.729215e+00 4.071038e+00 # Ow SPCE
	+ 910 301 7 0.424 8.434870e+00 8.994559e+00 3.136144e+00 # Hw SPCE
	+ 911 302 7 0.424 1.138245e+01 -3.167450e+00 4.848743e+00 # Hw SPCE
	+ 912 302 8 -0.848 1.112542e+01 -4.005603e+00 4.367665e+00 # Ow SPCE
	+ 913 302 7 0.424 1.138521e+01 -3.930365e+00 3.404936e+00 # Hw SPCE
	+ 914 303 7 0.424 1.608743e+00 4.432890e+00 1.746011e+00 # Hw SPCE
	+ 915 303 8 -0.848 7.541940e-01 3.919953e+00 1.664514e+00 # Ow SPCE
	+ 916 303 7 0.424 7.928670e-01 3.334354e+00 8.548370e-01 # Hw SPCE
	+ 917 304 7 0.424 -8.774607e+00 1.416540e-01 -3.402046e+00 # Hw SPCE
	+ 918 304 8 -0.848 -8.647904e+00 1.131868e+00 -3.343548e+00 # Ow SPCE
	+ 919 304 7 0.424 -7.749243e+00 1.330378e+00 -2.952393e+00 # Hw SPCE
	+ 920 305 7 0.424 -7.317969e+00 4.735334e+00 -5.325045e+00 # Hw SPCE
	+ 921 305 8 -0.848 -7.610054e+00 3.779982e+00 -5.280438e+00 # Ow SPCE
	+ 922 305 7 0.424 -8.606580e+00 3.739154e+00 -5.207859e+00 # Hw SPCE
	+ 923 306 7 0.424 -8.072209e+00 -8.722098e+00 -3.617202e+00 # Hw SPCE
	+ 924 306 8 -0.848 -8.314055e+00 -7.752236e+00 -3.587543e+00 # Ow SPCE
	+ 925 306 7 0.424 -7.491741e+00 -7.208659e+00 -3.419251e+00 # Hw SPCE
	+ 926 307 7 0.424 1.010206e+00 7.118780e+00 -1.082385e+01 # Hw SPCE
	+ 927 307 8 -0.848 9.341820e-01 8.028830e+00 -1.123131e+01 # Ow SPCE
	+ 928 307 7 0.424 1.848912e+00 8.395227e+00 -1.140167e+01 # Hw SPCE
	+ 929 308 7 0.424 7.426990e+00 5.477848e+00 8.612493e+00 # Hw SPCE
	+ 930 308 8 -0.848 7.617070e+00 4.530299e+00 8.869437e+00 # Ow SPCE
	+ 931 308 7 0.424 8.585985e+00 4.332581e+00 8.720742e+00 # Hw SPCE
	+ 932 309 7 0.424 -1.379617e+00 8.376476e+00 -3.754854e+00 # Hw SPCE
	+ 933 309 8 -0.848 -5.219460e-01 8.630737e+00 -3.307917e+00 # Ow SPCE
	+ 934 309 7 0.424 -7.140540e-01 8.972790e+00 -2.388084e+00 # Hw SPCE
	+ 935 310 7 0.424 4.311280e+00 1.129372e+01 -7.821470e+00 # Hw SPCE
	+ 936 310 8 -0.848 5.304060e+00 1.140013e+01 -7.876812e+00 # Ow SPCE
	+ 937 310 7 0.424 5.731799e+00 1.049983e+01 -7.957473e+00 # Hw SPCE
	+ 938 311 7 0.424 9.454359e+00 -6.328562e+00 -6.049946e+00 # Hw SPCE
	+ 939 311 8 -0.848 1.030003e+01 -5.809344e+00 -5.926454e+00 # Ow SPCE
	+ 940 311 7 0.424 1.087442e+01 -6.264715e+00 -5.246226e+00 # Hw SPCE
	+ 941 312 7 0.424 6.183776e+00 -5.373044e+00 -7.441550e-01 # Hw SPCE
	+ 942 312 8 -0.848 6.846197e+00 -4.637869e+00 -8.880870e-01 # Ow SPCE
	+ 943 312 7 0.424 6.361625e+00 -3.771441e+00 -1.008468e+00 # Hw SPCE
	+ 944 313 7 0.424 -9.850761e+00 -1.399569e+00 3.597855e+00 # Hw SPCE
	+ 945 313 8 -0.848 -9.034599e+00 -1.084468e+00 3.113510e+00 # Ow SPCE
	+ 946 313 7 0.424 -9.138658e+00 -1.180030e-01 2.878742e+00 # Hw SPCE
	+ 947 314 7 0.424 7.683187e+00 8.023653e+00 1.137583e+01 # Hw SPCE
	+ 948 314 8 -0.848 6.914532e+00 8.392697e+00 1.085335e+01 # Ow SPCE
	+ 949 314 7 0.424 7.028280e+00 8.164006e+00 9.886524e+00 # Hw SPCE
	+ 950 315 7 0.424 6.912320e+00 7.852289e+00 6.695428e+00 # Hw SPCE
	+ 951 315 8 -0.848 6.198144e+00 7.187200e+00 6.477234e+00 # Ow SPCE
	+ 952 315 7 0.424 6.209123e+00 6.996267e+00 5.495693e+00 # Hw SPCE
	+ 953 316 7 0.424 -5.475105e+00 -9.029975e+00 -2.148667e+00 # Hw SPCE
	+ 954 316 8 -0.848 -5.237358e+00 -8.172905e+00 -1.691603e+00 # Ow SPCE
	+ 955 316 7 0.424 -4.773004e+00 -8.372918e+00 -8.288350e-01 # Hw SPCE
	+ 956 317 7 0.424 -5.584788e+00 -4.688362e+00 -1.143711e+00 # Hw SPCE
	+ 957 317 8 -0.848 -4.610820e+00 -4.648094e+00 -9.206300e-01 # Ow SPCE
	+ 958 317 7 0.424 -4.311866e+00 -3.693973e+00 -9.039530e-01 # Hw SPCE
	+ 959 318 7 0.424 4.238995e+00 6.249600e-01 -9.064319e+00 # Hw SPCE
	+ 960 318 8 -0.848 4.832481e+00 1.424594e+00 -8.972890e+00 # Ow SPCE
	+ 961 318 7 0.424 5.784171e+00 1.126610e+00 -8.898781e+00 # Hw SPCE
	+ 962 319 7 0.424 5.067138e+00 -7.631930e+00 -9.522211e+00 # Hw SPCE
	+ 963 319 8 -0.848 5.102639e+00 -6.725575e+00 -9.943233e+00 # Ow SPCE
	+ 964 319 7 0.424 5.428211e+00 -6.059052e+00 -9.272598e+00 # Hw SPCE
	+ 965 320 7 0.424 3.411368e+00 -5.771390e-01 5.520753e+00 # Hw SPCE
	+ 966 320 8 -0.848 2.640116e+00 -1.209424e+00 5.594146e+00 # Ow SPCE
	+ 967 320 7 0.424 1.798943e+00 -7.421160e-01 5.322023e+00 # Hw SPCE
	+ 968 321 7 0.424 2.692476e+00 8.805874e+00 -1.192345e+00 # Hw SPCE
	+ 969 321 8 -0.848 1.816216e+00 8.454750e+00 -8.623750e-01 # Ow SPCE
	+ 970 321 7 0.424 1.415891e+00 9.108234e+00 -2.199590e-01 # Hw SPCE
	+ 971 322 7 0.424 -6.839938e+00 -5.915797e+00 -6.046419e+00 # Hw SPCE
	+ 972 322 8 -0.848 -7.775089e+00 -6.166105e+00 -6.297096e+00 # Ow SPCE
	+ 973 322 7 0.424 -7.791139e+00 -7.111374e+00 -6.622992e+00 # Hw SPCE
	+ 974 323 7 0.424 -7.850996e+00 4.856511e+00 -2.375345e+00 # Hw SPCE
	+ 975 323 8 -0.848 -7.022589e+00 4.301005e+00 -2.303541e+00 # Ow SPCE
	+ 976 323 7 0.424 -6.970325e+00 3.896973e+00 -1.390291e+00 # Hw SPCE
	+ 977 324 7 0.424 -4.995510e-01 9.031173e+00 2.309447e+00 # Hw SPCE
	+ 978 324 8 -0.848 2.574150e-01 8.856996e+00 2.939261e+00 # Ow SPCE
	+ 979 324 7 0.424 3.257380e-01 7.874892e+00 3.114766e+00 # Hw SPCE
	+ 980 325 7 0.424 -5.704083e+00 -6.190855e+00 5.216556e+00 # Hw SPCE
	+ 981 325 8 -0.848 -4.732007e+00 -6.425448e+00 5.222492e+00 # Ow SPCE
	+ 982 325 7 0.424 -4.541496e+00 -7.075459e+00 4.486836e+00 # Hw SPCE
	+ 983 326 7 0.424 1.432295e+00 1.140161e+01 1.130171e+01 # Hw SPCE
	+ 984 326 8 -0.848 4.351620e-01 1.139119e+01 1.122677e+01 # Ow SPCE
	+ 985 326 7 0.424 9.722500e-02 1.046687e+01 1.140407e+01 # Hw SPCE
	+ 986 327 7 0.424 -6.409939e+00 2.841223e+00 1.129545e+01 # Hw SPCE
	+ 987 327 8 -0.848 -6.908388e+00 3.702576e+00 1.139353e+01 # Ow SPCE
	+ 988 327 7 0.424 -7.891500e+00 3.519739e+00 1.140137e+01 # Hw SPCE
	+ 989 328 7 0.424 -9.549911e+00 2.775207e+00 3.432940e-01 # Hw SPCE
	+ 990 328 8 -0.848 -9.917439e+00 1.904378e+00 6.697590e-01 # Ow SPCE
	+ 991 328 7 0.424 -1.079249e+01 2.062443e+00 1.127244e+00 # Hw SPCE
	+ 992 329 7 0.424 9.125509e+00 -1.558619e+00 1.140124e+01 # Hw SPCE
	+ 993 329 8 -0.848 8.475417e+00 -7.987630e-01 1.140157e+01 # Ow SPCE
	+ 994 329 7 0.424 8.975136e+00 6.742300e-02 1.139996e+01 # Hw SPCE
	+ 995 330 7 0.424 1.140683e+01 5.096285e+00 8.069098e+00 # Hw SPCE
	+ 996 330 8 -0.848 1.137155e+01 4.210612e+00 7.606131e+00 # Ow SPCE
	+ 997 330 7 0.424 1.139878e+01 4.350576e+00 6.616349e+00 # Hw SPCE
	+ 998 331 7 0.424 -1.140536e+01 4.272576e+00 1.138480e+01 # Hw SPCE
	+ 999 331 8 -0.848 -1.083400e+01 3.661020e+00 1.083750e+01 # Ow SPCE
	+ 1000 331 7 0.424 -1.141055e+01 3.142261e+00 1.020625e+01 # Hw SPCE
	+ 1001 332 7 0.424 2.138866e+00 -4.636245e+00 -1.134554e+01 # Hw SPCE
	+ 1002 332 8 -0.848 2.899515e+00 -5.283435e+00 -1.139612e+01 # Ow SPCE
	+ 1003 332 7 0.424 2.541857e+00 -6.216999e+00 -1.141930e+01 # Hw SPCE
	+ 1004 333 7 0.424 -7.976182e+00 -3.504389e+00 7.225288e+00 # Hw SPCE
	+ 1005 333 8 -0.848 -8.007417e+00 -3.319096e+00 6.243101e+00 # Ow SPCE
	+ 1006 333 7 0.424 -7.858561e+00 -4.169558e+00 5.738566e+00 # Hw SPCE
	+ 1007 334 7 0.424 -1.140111e+01 -8.668803e+00 1.112555e+01 # Hw SPCE
	+ 1008 334 8 -0.848 -1.079858e+01 -7.881809e+00 1.125818e+01 # Ow SPCE
	+ 1009 334 7 0.424 -1.133939e+01 -7.040898e+00 1.123842e+01 # Hw SPCE
	+ 1010 335 7 0.424 1.140572e+01 1.093268e+01 9.743255e+00 # Hw SPCE
	+ 1011 335 8 -0.848 1.139217e+01 1.033496e+01 1.054484e+01 # Ow SPCE
	+ 1012 335 7 0.424 1.140346e+01 1.089131e+01 1.137571e+01 # Hw SPCE
	+ 1013 336 7 0.424 5.727271e+00 -3.044354e+00 -8.817674e+00 # Hw SPCE
	+ 1014 336 8 -0.848 4.846823e+00 -2.722241e+00 -8.469744e+00 # Ow SPCE
	+ 1015 336 7 0.424 4.151545e+00 -3.424975e+00 -8.620587e+00 # Hw SPCE
	+ 1016 337 7 0.424 -4.494529e+00 -6.745850e-01 -8.878733e+00 # Hw SPCE
	+ 1017 337 8 -0.848 -4.762830e+00 2.659450e-01 -8.670364e+00 # Ow SPCE
	+ 1018 337 7 0.424 -4.311740e+00 5.625280e-01 -7.828607e+00 # Hw SPCE
	+ 1019 338 7 0.424 1.109452e+01 -1.143153e+01 -1.057877e+01 # Hw SPCE
	+ 1020 338 8 -0.848 1.144152e+01 -1.101840e+01 -1.142074e+01 # Ow SPCE
	+ 1021 338 7 0.424 1.128000e+01 -1.003177e+01 -1.139907e+01 # Hw SPCE
	+ 1022 339 7 0.424 -5.939133e+00 -7.100578e+00 1.138740e+01 # Hw SPCE
	+ 1023 339 8 -0.848 -4.946706e+00 -6.977828e+00 1.139204e+01 # Ow SPCE
	+ 1024 339 7 0.424 -4.500180e+00 -7.872598e+00 1.139246e+01 # Hw SPCE
	+ 1025 340 7 0.424 4.901318e+00 -9.954390e+00 -1.141785e+01 # Hw SPCE
	+ 1026 340 8 -0.848 4.734940e+00 -1.094044e+01 -1.141342e+01 # Ow SPCE
	+ 1027 340 7 0.424 5.609152e+00 -1.142595e+01 -1.140745e+01 # Hw SPCE
	+ 1028 341 7 0.424 8.645495e+00 9.992272e+00 -9.645612e+00 # Hw SPCE
	+ 1029 341 8 -0.848 8.348791e+00 9.067093e+00 -9.408948e+00 # Ow SPCE
	+ 1030 341 7 0.424 7.652237e+00 8.763864e+00 -1.005923e+01 # Hw SPCE
	+ 1031 342 7 0.424 -8.535414e+00 -1.139997e+01 -2.349888e+00 # Hw SPCE
	+ 1032 342 8 -0.848 -8.460360e+00 -1.083758e+01 -1.526432e+00 # Ow SPCE
	+ 1033 342 7 0.424 -8.634073e+00 -1.140266e+01 -7.198930e-01 # Hw SPCE
	+ 1034 343 7 0.424 1.140369e+01 -2.493969e+00 -6.266498e+00 # Hw SPCE
	+ 1035 343 8 -0.848 1.136408e+01 -2.137162e+00 -7.199836e+00 # Ow SPCE
	+ 1036 343 7 0.424 1.141430e+01 -1.138677e+00 -7.177374e+00 # Hw SPCE
	+ 1037 344 7 0.424 1.140278e+01 -3.920090e+00 -3.452819e+00 # Hw SPCE
	+ 1038 344 8 -0.848 1.095880e+01 -3.146518e+00 -3.000636e+00 # Ow SPCE
	+ 1039 344 7 0.424 1.141001e+01 -2.296959e+00 -3.273883e+00 # Hw SPCE
	+ 1040 345 7 0.424 5.433106e+00 -2.904278e+00 -3.861121e+00 # Hw SPCE
	+ 1041 345 8 -0.848 4.518072e+00 -2.763881e+00 -4.239278e+00 # Ow SPCE
	+ 1042 345 7 0.424 4.017509e+00 -2.113448e+00 -3.667987e+00 # Hw SPCE
	+ 1043 346 7 0.424 2.439068e+00 1.634801e+00 3.117307e+00 # Hw SPCE
	+ 1044 346 8 -0.848 3.335346e+00 1.636277e+00 2.673818e+00 # Ow SPCE
	+ 1045 346 7 0.424 3.519737e+00 7.306690e-01 2.291883e+00 # Hw SPCE
	+ 1046 347 7 0.424 1.019880e+01 1.138168e+01 1.388952e+00 # Hw SPCE
	+ 1047 347 8 -0.848 1.118206e+01 1.128757e+01 1.232880e+00 # Ow SPCE
	+ 1048 347 7 0.424 1.137491e+01 1.138068e+01 2.560800e-01 # Hw SPCE
	+ 1049 348 7 0.424 -2.868685e+00 2.370345e+00 -4.730381e+00 # Hw SPCE
	+ 1050 348 8 -0.848 -3.262546e+00 2.386979e+00 -5.649400e+00 # Ow SPCE
	+ 1051 348 7 0.424 -2.575479e+00 2.709062e+00 -6.300708e+00 # Hw SPCE
	+ 1052 349 7 0.424 -1.139800e+01 -3.733391e+00 -7.578013e+00 # Hw SPCE
	+ 1053 349 8 -0.848 -1.141349e+01 -4.659823e+00 -7.201871e+00 # Ow SPCE
	+ 1054 349 7 0.424 -1.051166e+01 -4.884942e+00 -6.833066e+00 # Hw SPCE
	+ 1055 350 7 0.424 1.017000e-02 8.512430e-01 -5.474616e+00 # Hw SPCE
	+ 1056 350 8 -0.848 8.017330e-01 1.456860e+00 -5.393032e+00 # Ow SPCE
	+ 1057 350 7 0.424 4.919770e-01 2.383237e+00 -5.178846e+00 # Hw SPCE
	+ 1058 351 7 0.424 2.176588e+00 1.140173e+01 -1.048294e+01 # Hw SPCE
	+ 1059 351 8 -0.848 1.279981e+00 1.107658e+01 -1.018232e+01 # Ow SPCE
	+ 1060 351 7 0.424 1.384556e+00 1.053326e+01 -9.349332e+00 # Hw SPCE
	+ 1061 352 7 0.424 3.987510e-01 -6.879172e+00 -2.447579e+00 # Hw SPCE
	+ 1062 352 8 -0.848 -1.671340e-01 -6.069918e+00 -2.605320e+00 # Ow SPCE
	+ 1063 352 7 0.424 2.919480e-01 -5.264109e+00 -2.231267e+00 # Hw SPCE
	+ 1064 353 7 0.424 8.807161e+00 -5.562229e+00 5.462933e+00 # Hw SPCE
	+ 1065 353 8 -0.848 7.822498e+00 -5.462782e+00 5.319585e+00 # Ow SPCE
	+ 1066 353 7 0.424 7.657037e+00 -4.793422e+00 4.595306e+00 # Hw SPCE
	+ 1067 354 7 0.424 -1.007086e+01 8.283920e+00 -3.301073e+00 # Hw SPCE
	+ 1068 354 8 -0.848 -9.107346e+00 8.330730e+00 -3.564613e+00 # Ow SPCE
	+ 1069 354 7 0.424 -8.814505e+00 7.441728e+00 -3.916635e+00 # Hw SPCE
	+ 1070 355 7 0.424 6.541665e+00 1.140185e+01 6.938933e+00 # Hw SPCE
	+ 1071 355 8 -0.848 7.348701e+00 1.081189e+01 6.913656e+00 # Ow SPCE
	+ 1072 355 7 0.424 8.172086e+00 1.137594e+01 6.851301e+00 # Hw SPCE
	+ 1073 356 7 0.424 1.376664e+00 1.139109e+01 -2.990883e+00 # Hw SPCE
	+ 1074 356 8 -0.848 2.082163e+00 1.113762e+01 -3.652718e+00 # Ow SPCE
	+ 1075 356 7 0.424 1.787053e+00 1.140007e+01 -4.571429e+00 # Hw SPCE
	+ 1076 357 7 0.424 -2.416764e+00 -7.852200e-01 -3.924778e+00 # Hw SPCE
	+ 1077 357 8 -0.848 -2.608735e+00 -1.528863e+00 -4.565201e+00 # Ow SPCE
	+ 1078 357 7 0.424 -2.557615e+00 -2.404255e+00 -4.084499e+00 # Hw SPCE
	+ 1079 358 7 0.424 -1.652816e+00 -2.035246e+00 -9.604180e-01 # Hw SPCE
	+ 1080 358 8 -0.848 -9.684020e-01 -2.485966e+00 -3.873320e-01 # Ow SPCE
	+ 1081 358 7 0.424 -1.228614e+00 -3.441145e+00 -2.461880e-01 # Hw SPCE
	+ 1082 359 7 0.424 8.876415e+00 9.519043e+00 -5.731353e+00 # Hw SPCE
	+ 1083 359 8 -0.848 8.287011e+00 9.780121e+00 -6.495840e+00 # Ow SPCE
	+ 1084 359 7 0.424 8.465079e+00 1.073235e+01 -6.743929e+00 # Hw SPCE
	+ 1085 360 7 0.424 3.460110e+00 8.459645e+00 -4.108028e+00 # Hw SPCE
	+ 1086 360 8 -0.848 4.262708e+00 8.004795e+00 -4.493965e+00 # Ow SPCE
	+ 1087 360 7 0.424 4.045043e+00 7.663922e+00 -5.408529e+00 # Hw SPCE
	+ 1088 361 7 0.424 1.140370e+01 5.992628e+00 -9.931895e+00 # Hw SPCE
	+ 1089 361 8 -0.848 1.140384e+01 5.210091e+00 -1.055450e+01 # Ow SPCE
	+ 1090 361 7 0.424 1.094227e+01 5.461038e+00 -1.140536e+01 # Hw SPCE
	+
	+Bonds
	+
	+ 1 1 2 1 # CT-CT
	+ 2 2 3 2 # HC-CT
	+ 3 2 4 2 # HC-CT
	+ 4 2 5 2 # HC-CT
	+ 5 2 6 1 # HC-CT
	+ 6 2 7 1 # HC-CT
	+ 7 2 8 1 # HC-CT
	+ 8 3 9 1 # CT-OH
	+ 9 4 10 9 # HO-OH
	+ 10 5 12 11 # Ow-Hw
	+ 11 5 13 12 # Ow-Hw
	+ 12 5 15 14 # Ow-Hw
	+ 13 5 16 15 # Ow-Hw
	+ 14 5 18 17 # Ow-Hw
	+ 15 5 19 18 # Ow-Hw
	+ 16 5 21 20 # Ow-Hw
	+ 17 5 22 21 # Ow-Hw
	+ 18 5 24 23 # Ow-Hw
	+ 19 5 25 24 # Ow-Hw
	+ 20 5 27 26 # Ow-Hw
	+ 21 5 28 27 # Ow-Hw
	+ 22 5 30 29 # Ow-Hw
	+ 23 5 31 30 # Ow-Hw
	+ 24 5 33 32 # Ow-Hw
	+ 25 5 34 33 # Ow-Hw
	+ 26 5 36 35 # Ow-Hw
	+ 27 5 37 36 # Ow-Hw
	+ 28 5 39 38 # Ow-Hw
	+ 29 5 40 39 # Ow-Hw
	+ 30 5 42 41 # Ow-Hw
	+ 31 5 43 42 # Ow-Hw
	+ 32 5 45 44 # Ow-Hw
	+ 33 5 46 45 # Ow-Hw
	+ 34 5 48 47 # Ow-Hw
	+ 35 5 49 48 # Ow-Hw
	+ 36 5 51 50 # Ow-Hw
	+ 37 5 52 51 # Ow-Hw
	+ 38 5 54 53 # Ow-Hw
	+ 39 5 55 54 # Ow-Hw
	+ 40 5 57 56 # Ow-Hw
	+ 41 5 58 57 # Ow-Hw
	+ 42 5 60 59 # Ow-Hw
	+ 43 5 61 60 # Ow-Hw
	+ 44 5 63 62 # Ow-Hw
	+ 45 5 64 63 # Ow-Hw
	+ 46 5 66 65 # Ow-Hw
	+ 47 5 67 66 # Ow-Hw
	+ 48 5 69 68 # Ow-Hw
	+ 49 5 70 69 # Ow-Hw
	+ 50 5 72 71 # Ow-Hw
	+ 51 5 73 72 # Ow-Hw
	+ 52 5 75 74 # Ow-Hw
	+ 53 5 76 75 # Ow-Hw
	+ 54 5 78 77 # Ow-Hw
	+ 55 5 79 78 # Ow-Hw
	+ 56 5 81 80 # Ow-Hw
	+ 57 5 82 81 # Ow-Hw
	+ 58 5 84 83 # Ow-Hw
	+ 59 5 85 84 # Ow-Hw
	+ 60 5 87 86 # Ow-Hw
	+ 61 5 88 87 # Ow-Hw
	+ 62 5 90 89 # Ow-Hw
	+ 63 5 91 90 # Ow-Hw
	+ 64 5 93 92 # Ow-Hw
	+ 65 5 94 93 # Ow-Hw
	+ 66 5 96 95 # Ow-Hw
	+ 67 5 97 96 # Ow-Hw
	+ 68 5 99 98 # Ow-Hw
	+ 69 5 100 99 # Ow-Hw
	+ 70 5 102 101 # Ow-Hw
	+ 71 5 103 102 # Ow-Hw
	+ 72 5 105 104 # Ow-Hw
	+ 73 5 106 105 # Ow-Hw
	+ 74 5 108 107 # Ow-Hw
	+ 75 5 109 108 # Ow-Hw
	+ 76 5 111 110 # Ow-Hw
	+ 77 5 112 111 # Ow-Hw
	+ 78 5 114 113 # Ow-Hw
	+ 79 5 115 114 # Ow-Hw
	+ 80 5 117 116 # Ow-Hw
	+ 81 5 118 117 # Ow-Hw
	+ 82 5 120 119 # Ow-Hw
	+ 83 5 121 120 # Ow-Hw
	+ 84 5 123 122 # Ow-Hw
	+ 85 5 124 123 # Ow-Hw
	+ 86 5 126 125 # Ow-Hw
	+ 87 5 127 126 # Ow-Hw
	+ 88 5 129 128 # Ow-Hw
	+ 89 5 130 129 # Ow-Hw
	+ 90 5 132 131 # Ow-Hw
	+ 91 5 133 132 # Ow-Hw
	+ 92 5 135 134 # Ow-Hw
	+ 93 5 136 135 # Ow-Hw
	+ 94 5 138 137 # Ow-Hw
	+ 95 5 139 138 # Ow-Hw
	+ 96 5 141 140 # Ow-Hw
	+ 97 5 142 141 # Ow-Hw
	+ 98 5 144 143 # Ow-Hw
	+ 99 5 145 144 # Ow-Hw
	+ 100 5 147 146 # Ow-Hw
	+ 101 5 148 147 # Ow-Hw
	+ 102 5 150 149 # Ow-Hw
	+ 103 5 151 150 # Ow-Hw
	+ 104 5 153 152 # Ow-Hw
	+ 105 5 154 153 # Ow-Hw
	+ 106 5 156 155 # Ow-Hw
	+ 107 5 157 156 # Ow-Hw
	+ 108 5 159 158 # Ow-Hw
	+ 109 5 160 159 # Ow-Hw
	+ 110 5 162 161 # Ow-Hw
	+ 111 5 163 162 # Ow-Hw
	+ 112 5 165 164 # Ow-Hw
	+ 113 5 166 165 # Ow-Hw
	+ 114 5 168 167 # Ow-Hw
	+ 115 5 169 168 # Ow-Hw
	+ 116 5 171 170 # Ow-Hw
	+ 117 5 172 171 # Ow-Hw
	+ 118 5 174 173 # Ow-Hw
	+ 119 5 175 174 # Ow-Hw
	+ 120 5 177 176 # Ow-Hw
	+ 121 5 178 177 # Ow-Hw
	+ 122 5 180 179 # Ow-Hw
	+ 123 5 181 180 # Ow-Hw
	+ 124 5 183 182 # Ow-Hw
	+ 125 5 184 183 # Ow-Hw
	+ 126 5 186 185 # Ow-Hw
	+ 127 5 187 186 # Ow-Hw
	+ 128 5 189 188 # Ow-Hw
	+ 129 5 190 189 # Ow-Hw
	+ 130 5 192 191 # Ow-Hw
	+ 131 5 193 192 # Ow-Hw
	+ 132 5 195 194 # Ow-Hw
	+ 133 5 196 195 # Ow-Hw
	+ 134 5 198 197 # Ow-Hw
	+ 135 5 199 198 # Ow-Hw
	+ 136 5 201 200 # Ow-Hw
	+ 137 5 202 201 # Ow-Hw
	+ 138 5 204 203 # Ow-Hw
	+ 139 5 205 204 # Ow-Hw
	+ 140 5 207 206 # Ow-Hw
	+ 141 5 208 207 # Ow-Hw
	+ 142 5 210 209 # Ow-Hw
	+ 143 5 211 210 # Ow-Hw
	+ 144 5 213 212 # Ow-Hw
	+ 145 5 214 213 # Ow-Hw
	+ 146 5 216 215 # Ow-Hw
	+ 147 5 217 216 # Ow-Hw
	+ 148 5 219 218 # Ow-Hw
	+ 149 5 220 219 # Ow-Hw
	+ 150 5 222 221 # Ow-Hw
	+ 151 5 223 222 # Ow-Hw
	+ 152 5 225 224 # Ow-Hw
	+ 153 5 226 225 # Ow-Hw
	+ 154 5 228 227 # Ow-Hw
	+ 155 5 229 228 # Ow-Hw
	+ 156 5 231 230 # Ow-Hw
	+ 157 5 232 231 # Ow-Hw
	+ 158 5 234 233 # Ow-Hw
	+ 159 5 235 234 # Ow-Hw
	+ 160 5 237 236 # Ow-Hw
	+ 161 5 238 237 # Ow-Hw
	+ 162 5 240 239 # Ow-Hw
	+ 163 5 241 240 # Ow-Hw
	+ 164 5 243 242 # Ow-Hw
	+ 165 5 244 243 # Ow-Hw
	+ 166 5 246 245 # Ow-Hw
	+ 167 5 247 246 # Ow-Hw
	+ 168 5 249 248 # Ow-Hw
	+ 169 5 250 249 # Ow-Hw
	+ 170 5 252 251 # Ow-Hw
	+ 171 5 253 252 # Ow-Hw
	+ 172 5 255 254 # Ow-Hw
	+ 173 5 256 255 # Ow-Hw
	+ 174 5 258 257 # Ow-Hw
	+ 175 5 259 258 # Ow-Hw
	+ 176 5 261 260 # Ow-Hw
	+ 177 5 262 261 # Ow-Hw
	+ 178 5 264 263 # Ow-Hw
	+ 179 5 265 264 # Ow-Hw
	+ 180 5 267 266 # Ow-Hw
	+ 181 5 268 267 # Ow-Hw
	+ 182 5 270 269 # Ow-Hw
	+ 183 5 271 270 # Ow-Hw
	+ 184 5 273 272 # Ow-Hw
	+ 185 5 274 273 # Ow-Hw
	+ 186 5 276 275 # Ow-Hw
	+ 187 5 277 276 # Ow-Hw
	+ 188 5 279 278 # Ow-Hw
	+ 189 5 280 279 # Ow-Hw
	+ 190 5 282 281 # Ow-Hw
	+ 191 5 283 282 # Ow-Hw
	+ 192 5 285 284 # Ow-Hw
	+ 193 5 286 285 # Ow-Hw
	+ 194 5 288 287 # Ow-Hw
	+ 195 5 289 288 # Ow-Hw
	+ 196 5 291 290 # Ow-Hw
	+ 197 5 292 291 # Ow-Hw
	+ 198 5 294 293 # Ow-Hw
	+ 199 5 295 294 # Ow-Hw
	+ 200 5 297 296 # Ow-Hw
	+ 201 5 298 297 # Ow-Hw
	+ 202 5 300 299 # Ow-Hw
	+ 203 5 301 300 # Ow-Hw
	+ 204 5 303 302 # Ow-Hw
	+ 205 5 304 303 # Ow-Hw
	+ 206 5 306 305 # Ow-Hw
	+ 207 5 307 306 # Ow-Hw
	+ 208 5 309 308 # Ow-Hw
	+ 209 5 310 309 # Ow-Hw
	+ 210 5 312 311 # Ow-Hw
	+ 211 5 313 312 # Ow-Hw
	+ 212 5 315 314 # Ow-Hw
	+ 213 5 316 315 # Ow-Hw
	+ 214 5 318 317 # Ow-Hw
	+ 215 5 319 318 # Ow-Hw
	+ 216 5 321 320 # Ow-Hw
	+ 217 5 322 321 # Ow-Hw
	+ 218 5 324 323 # Ow-Hw
	+ 219 5 325 324 # Ow-Hw
	+ 220 5 327 326 # Ow-Hw
	+ 221 5 328 327 # Ow-Hw
	+ 222 5 330 329 # Ow-Hw
	+ 223 5 331 330 # Ow-Hw
	+ 224 5 333 332 # Ow-Hw
	+ 225 5 334 333 # Ow-Hw
	+ 226 5 336 335 # Ow-Hw
	+ 227 5 337 336 # Ow-Hw
	+ 228 5 339 338 # Ow-Hw
	+ 229 5 340 339 # Ow-Hw
	+ 230 5 342 341 # Ow-Hw
	+ 231 5 343 342 # Ow-Hw
	+ 232 5 345 344 # Ow-Hw
	+ 233 5 346 345 # Ow-Hw
	+ 234 5 348 347 # Ow-Hw
	+ 235 5 349 348 # Ow-Hw
	+ 236 5 351 350 # Ow-Hw
	+ 237 5 352 351 # Ow-Hw
	+ 238 5 354 353 # Ow-Hw
	+ 239 5 355 354 # Ow-Hw
	+ 240 5 357 356 # Ow-Hw
	+ 241 5 358 357 # Ow-Hw
	+ 242 5 360 359 # Ow-Hw
	+ 243 5 361 360 # Ow-Hw
	+ 244 5 363 362 # Ow-Hw
	+ 245 5 364 363 # Ow-Hw
	+ 246 5 366 365 # Ow-Hw
	+ 247 5 367 366 # Ow-Hw
	+ 248 5 369 368 # Ow-Hw
	+ 249 5 370 369 # Ow-Hw
	+ 250 5 372 371 # Ow-Hw
	+ 251 5 373 372 # Ow-Hw
	+ 252 5 375 374 # Ow-Hw
	+ 253 5 376 375 # Ow-Hw
	+ 254 5 378 377 # Ow-Hw
	+ 255 5 379 378 # Ow-Hw
	+ 256 5 381 380 # Ow-Hw
	+ 257 5 382 381 # Ow-Hw
	+ 258 5 384 383 # Ow-Hw
	+ 259 5 385 384 # Ow-Hw
	+ 260 5 387 386 # Ow-Hw
	+ 261 5 388 387 # Ow-Hw
	+ 262 5 390 389 # Ow-Hw
	+ 263 5 391 390 # Ow-Hw
	+ 264 5 393 392 # Ow-Hw
	+ 265 5 394 393 # Ow-Hw
	+ 266 5 396 395 # Ow-Hw
	+ 267 5 397 396 # Ow-Hw
	+ 268 5 399 398 # Ow-Hw
	+ 269 5 400 399 # Ow-Hw
	+ 270 5 402 401 # Ow-Hw
	+ 271 5 403 402 # Ow-Hw
	+ 272 5 405 404 # Ow-Hw
	+ 273 5 406 405 # Ow-Hw
	+ 274 5 408 407 # Ow-Hw
	+ 275 5 409 408 # Ow-Hw
	+ 276 5 411 410 # Ow-Hw
	+ 277 5 412 411 # Ow-Hw
	+ 278 5 414 413 # Ow-Hw
	+ 279 5 415 414 # Ow-Hw
	+ 280 5 417 416 # Ow-Hw
	+ 281 5 418 417 # Ow-Hw
	+ 282 5 420 419 # Ow-Hw
	+ 283 5 421 420 # Ow-Hw
	+ 284 5 423 422 # Ow-Hw
	+ 285 5 424 423 # Ow-Hw
	+ 286 5 426 425 # Ow-Hw
	+ 287 5 427 426 # Ow-Hw
	+ 288 5 429 428 # Ow-Hw
	+ 289 5 430 429 # Ow-Hw
	+ 290 5 432 431 # Ow-Hw
	+ 291 5 433 432 # Ow-Hw
	+ 292 5 435 434 # Ow-Hw
	+ 293 5 436 435 # Ow-Hw
	+ 294 5 438 437 # Ow-Hw
	+ 295 5 439 438 # Ow-Hw
	+ 296 5 441 440 # Ow-Hw
	+ 297 5 442 441 # Ow-Hw
	+ 298 5 444 443 # Ow-Hw
	+ 299 5 445 444 # Ow-Hw
	+ 300 5 447 446 # Ow-Hw
	+ 301 5 448 447 # Ow-Hw
	+ 302 5 450 449 # Ow-Hw
	+ 303 5 451 450 # Ow-Hw
	+ 304 5 453 452 # Ow-Hw
	+ 305 5 454 453 # Ow-Hw
	+ 306 5 456 455 # Ow-Hw
	+ 307 5 457 456 # Ow-Hw
	+ 308 5 459 458 # Ow-Hw
	+ 309 5 460 459 # Ow-Hw
	+ 310 5 462 461 # Ow-Hw
	+ 311 5 463 462 # Ow-Hw
	+ 312 5 465 464 # Ow-Hw
	+ 313 5 466 465 # Ow-Hw
	+ 314 5 468 467 # Ow-Hw
	+ 315 5 469 468 # Ow-Hw
	+ 316 5 471 470 # Ow-Hw
	+ 317 5 472 471 # Ow-Hw
	+ 318 5 474 473 # Ow-Hw
	+ 319 5 475 474 # Ow-Hw
	+ 320 5 477 476 # Ow-Hw
	+ 321 5 478 477 # Ow-Hw
	+ 322 5 480 479 # Ow-Hw
	+ 323 5 481 480 # Ow-Hw
	+ 324 5 483 482 # Ow-Hw
	+ 325 5 484 483 # Ow-Hw
	+ 326 5 486 485 # Ow-Hw
	+ 327 5 487 486 # Ow-Hw
	+ 328 5 489 488 # Ow-Hw
	+ 329 5 490 489 # Ow-Hw
	+ 330 5 492 491 # Ow-Hw
	+ 331 5 493 492 # Ow-Hw
	+ 332 5 495 494 # Ow-Hw
	+ 333 5 496 495 # Ow-Hw
	+ 334 5 498 497 # Ow-Hw
	+ 335 5 499 498 # Ow-Hw
	+ 336 5 501 500 # Ow-Hw
	+ 337 5 502 501 # Ow-Hw
	+ 338 5 504 503 # Ow-Hw
	+ 339 5 505 504 # Ow-Hw
	+ 340 5 507 506 # Ow-Hw
	+ 341 5 508 507 # Ow-Hw
	+ 342 5 510 509 # Ow-Hw
	+ 343 5 511 510 # Ow-Hw
	+ 344 5 513 512 # Ow-Hw
	+ 345 5 514 513 # Ow-Hw
	+ 346 5 516 515 # Ow-Hw
	+ 347 5 517 516 # Ow-Hw
	+ 348 5 519 518 # Ow-Hw
	+ 349 5 520 519 # Ow-Hw
	+ 350 5 522 521 # Ow-Hw
	+ 351 5 523 522 # Ow-Hw
	+ 352 5 525 524 # Ow-Hw
	+ 353 5 526 525 # Ow-Hw
	+ 354 5 528 527 # Ow-Hw
	+ 355 5 529 528 # Ow-Hw
	+ 356 5 531 530 # Ow-Hw
	+ 357 5 532 531 # Ow-Hw
	+ 358 5 534 533 # Ow-Hw
	+ 359 5 535 534 # Ow-Hw
	+ 360 5 537 536 # Ow-Hw
	+ 361 5 538 537 # Ow-Hw
	+ 362 5 540 539 # Ow-Hw
	+ 363 5 541 540 # Ow-Hw
	+ 364 5 543 542 # Ow-Hw
	+ 365 5 544 543 # Ow-Hw
	+ 366 5 546 545 # Ow-Hw
	+ 367 5 547 546 # Ow-Hw
	+ 368 5 549 548 # Ow-Hw
	+ 369 5 550 549 # Ow-Hw
	+ 370 5 552 551 # Ow-Hw
	+ 371 5 553 552 # Ow-Hw
	+ 372 5 555 554 # Ow-Hw
	+ 373 5 556 555 # Ow-Hw
	+ 374 5 558 557 # Ow-Hw
	+ 375 5 559 558 # Ow-Hw
	+ 376 5 561 560 # Ow-Hw
	+ 377 5 562 561 # Ow-Hw
	+ 378 5 564 563 # Ow-Hw
	+ 379 5 565 564 # Ow-Hw
	+ 380 5 567 566 # Ow-Hw
	+ 381 5 568 567 # Ow-Hw
	+ 382 5 570 569 # Ow-Hw
	+ 383 5 571 570 # Ow-Hw
	+ 384 5 573 572 # Ow-Hw
	+ 385 5 574 573 # Ow-Hw
	+ 386 5 576 575 # Ow-Hw
	+ 387 5 577 576 # Ow-Hw
	+ 388 5 579 578 # Ow-Hw
	+ 389 5 580 579 # Ow-Hw
	+ 390 5 582 581 # Ow-Hw
	+ 391 5 583 582 # Ow-Hw
	+ 392 5 585 584 # Ow-Hw
	+ 393 5 586 585 # Ow-Hw
	+ 394 5 588 587 # Ow-Hw
	+ 395 5 589 588 # Ow-Hw
	+ 396 5 591 590 # Ow-Hw
	+ 397 5 592 591 # Ow-Hw
	+ 398 5 594 593 # Ow-Hw
	+ 399 5 595 594 # Ow-Hw
	+ 400 5 597 596 # Ow-Hw
	+ 401 5 598 597 # Ow-Hw
	+ 402 5 600 599 # Ow-Hw
	+ 403 5 601 600 # Ow-Hw
	+ 404 5 603 602 # Ow-Hw
	+ 405 5 604 603 # Ow-Hw
	+ 406 5 606 605 # Ow-Hw
	+ 407 5 607 606 # Ow-Hw
	+ 408 5 609 608 # Ow-Hw
	+ 409 5 610 609 # Ow-Hw
	+ 410 5 612 611 # Ow-Hw
	+ 411 5 613 612 # Ow-Hw
	+ 412 5 615 614 # Ow-Hw
	+ 413 5 616 615 # Ow-Hw
	+ 414 5 618 617 # Ow-Hw
	+ 415 5 619 618 # Ow-Hw
	+ 416 5 621 620 # Ow-Hw
	+ 417 5 622 621 # Ow-Hw
	+ 418 5 624 623 # Ow-Hw
	+ 419 5 625 624 # Ow-Hw
	+ 420 5 627 626 # Ow-Hw
	+ 421 5 628 627 # Ow-Hw
	+ 422 5 630 629 # Ow-Hw
	+ 423 5 631 630 # Ow-Hw
	+ 424 5 633 632 # Ow-Hw
	+ 425 5 634 633 # Ow-Hw
	+ 426 5 636 635 # Ow-Hw
	+ 427 5 637 636 # Ow-Hw
	+ 428 5 639 638 # Ow-Hw
	+ 429 5 640 639 # Ow-Hw
	+ 430 5 642 641 # Ow-Hw
	+ 431 5 643 642 # Ow-Hw
	+ 432 5 645 644 # Ow-Hw
	+ 433 5 646 645 # Ow-Hw
	+ 434 5 648 647 # Ow-Hw
	+ 435 5 649 648 # Ow-Hw
	+ 436 5 651 650 # Ow-Hw
	+ 437 5 652 651 # Ow-Hw
	+ 438 5 654 653 # Ow-Hw
	+ 439 5 655 654 # Ow-Hw
	+ 440 5 657 656 # Ow-Hw
	+ 441 5 658 657 # Ow-Hw
	+ 442 5 660 659 # Ow-Hw
	+ 443 5 661 660 # Ow-Hw
	+ 444 5 663 662 # Ow-Hw
	+ 445 5 664 663 # Ow-Hw
	+ 446 5 666 665 # Ow-Hw
	+ 447 5 667 666 # Ow-Hw
	+ 448 5 669 668 # Ow-Hw
	+ 449 5 670 669 # Ow-Hw
	+ 450 5 672 671 # Ow-Hw
	+ 451 5 673 672 # Ow-Hw
	+ 452 5 675 674 # Ow-Hw
	+ 453 5 676 675 # Ow-Hw
	+ 454 5 678 677 # Ow-Hw
	+ 455 5 679 678 # Ow-Hw
	+ 456 5 681 680 # Ow-Hw
	+ 457 5 682 681 # Ow-Hw
	+ 458 5 684 683 # Ow-Hw
	+ 459 5 685 684 # Ow-Hw
	+ 460 5 687 686 # Ow-Hw
	+ 461 5 688 687 # Ow-Hw
	+ 462 5 690 689 # Ow-Hw
	+ 463 5 691 690 # Ow-Hw
	+ 464 5 693 692 # Ow-Hw
	+ 465 5 694 693 # Ow-Hw
	+ 466 5 696 695 # Ow-Hw
	+ 467 5 697 696 # Ow-Hw
	+ 468 5 699 698 # Ow-Hw
	+ 469 5 700 699 # Ow-Hw
	+ 470 5 702 701 # Ow-Hw
	+ 471 5 703 702 # Ow-Hw
	+ 472 5 705 704 # Ow-Hw
	+ 473 5 706 705 # Ow-Hw
	+ 474 5 708 707 # Ow-Hw
	+ 475 5 709 708 # Ow-Hw
	+ 476 5 711 710 # Ow-Hw
	+ 477 5 712 711 # Ow-Hw
	+ 478 5 714 713 # Ow-Hw
	+ 479 5 715 714 # Ow-Hw
	+ 480 5 717 716 # Ow-Hw
	+ 481 5 718 717 # Ow-Hw
	+ 482 5 720 719 # Ow-Hw
	+ 483 5 721 720 # Ow-Hw
	+ 484 5 723 722 # Ow-Hw
	+ 485 5 724 723 # Ow-Hw
	+ 486 5 726 725 # Ow-Hw
	+ 487 5 727 726 # Ow-Hw
	+ 488 5 729 728 # Ow-Hw
	+ 489 5 730 729 # Ow-Hw
	+ 490 5 732 731 # Ow-Hw
	+ 491 5 733 732 # Ow-Hw
	+ 492 5 735 734 # Ow-Hw
	+ 493 5 736 735 # Ow-Hw
	+ 494 5 738 737 # Ow-Hw
	+ 495 5 739 738 # Ow-Hw
	+ 496 5 741 740 # Ow-Hw
	+ 497 5 742 741 # Ow-Hw
	+ 498 5 744 743 # Ow-Hw
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	+ 501 5 748 747 # Ow-Hw
	+ 502 5 750 749 # Ow-Hw
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	+ 505 5 754 753 # Ow-Hw
	+ 506 5 756 755 # Ow-Hw
	+ 507 5 757 756 # Ow-Hw
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	+ 509 5 760 759 # Ow-Hw
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	+ 512 5 765 764 # Ow-Hw
	+ 513 5 766 765 # Ow-Hw
	+ 514 5 768 767 # Ow-Hw
	+ 515 5 769 768 # Ow-Hw
	+ 516 5 771 770 # Ow-Hw
	+ 517 5 772 771 # Ow-Hw
	+ 518 5 774 773 # Ow-Hw
	+ 519 5 775 774 # Ow-Hw
	+ 520 5 777 776 # Ow-Hw
	+ 521 5 778 777 # Ow-Hw
	+ 522 5 780 779 # Ow-Hw
	+ 523 5 781 780 # Ow-Hw
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	+ 525 5 784 783 # Ow-Hw
	+ 526 5 786 785 # Ow-Hw
	+ 527 5 787 786 # Ow-Hw
	+ 528 5 789 788 # Ow-Hw
	+ 529 5 790 789 # Ow-Hw
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	+
	+Angles
	+
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	+ 289 6 824 825 826 # Hw-Ow-Hw
	+ 290 6 827 828 829 # Hw-Ow-Hw
	+ 291 6 830 831 832 # Hw-Ow-Hw
	+ 292 6 833 834 835 # Hw-Ow-Hw
	+ 293 6 836 837 838 # Hw-Ow-Hw
	+ 294 6 839 840 841 # Hw-Ow-Hw
	+ 295 6 842 843 844 # Hw-Ow-Hw
	+ 296 6 845 846 847 # Hw-Ow-Hw
	+ 297 6 848 849 850 # Hw-Ow-Hw
	+ 298 6 851 852 853 # Hw-Ow-Hw
	+ 299 6 854 855 856 # Hw-Ow-Hw
	+ 300 6 857 858 859 # Hw-Ow-Hw
	+ 301 6 860 861 862 # Hw-Ow-Hw
	+ 302 6 863 864 865 # Hw-Ow-Hw
	+ 303 6 866 867 868 # Hw-Ow-Hw
	+ 304 6 869 870 871 # Hw-Ow-Hw
	+ 305 6 872 873 874 # Hw-Ow-Hw
	+ 306 6 875 876 877 # Hw-Ow-Hw
	+ 307 6 878 879 880 # Hw-Ow-Hw
	+ 308 6 881 882 883 # Hw-Ow-Hw
	+ 309 6 884 885 886 # Hw-Ow-Hw
	+ 310 6 887 888 889 # Hw-Ow-Hw
	+ 311 6 890 891 892 # Hw-Ow-Hw
	+ 312 6 893 894 895 # Hw-Ow-Hw
	+ 313 6 896 897 898 # Hw-Ow-Hw
	+ 314 6 899 900 901 # Hw-Ow-Hw
	+ 315 6 902 903 904 # Hw-Ow-Hw
	+ 316 6 905 906 907 # Hw-Ow-Hw
	+ 317 6 908 909 910 # Hw-Ow-Hw
	+ 318 6 911 912 913 # Hw-Ow-Hw
	+ 319 6 914 915 916 # Hw-Ow-Hw
	+ 320 6 917 918 919 # Hw-Ow-Hw
	+ 321 6 920 921 922 # Hw-Ow-Hw
	+ 322 6 923 924 925 # Hw-Ow-Hw
	+ 323 6 926 927 928 # Hw-Ow-Hw
	+ 324 6 929 930 931 # Hw-Ow-Hw
	+ 325 6 932 933 934 # Hw-Ow-Hw
	+ 326 6 935 936 937 # Hw-Ow-Hw
	+ 327 6 938 939 940 # Hw-Ow-Hw
	+ 328 6 941 942 943 # Hw-Ow-Hw
	+ 329 6 944 945 946 # Hw-Ow-Hw
	+ 330 6 947 948 949 # Hw-Ow-Hw
	+ 331 6 950 951 952 # Hw-Ow-Hw
	+ 332 6 953 954 955 # Hw-Ow-Hw
	+ 333 6 956 957 958 # Hw-Ow-Hw
	+ 334 6 959 960 961 # Hw-Ow-Hw
	+ 335 6 962 963 964 # Hw-Ow-Hw
	+ 336 6 965 966 967 # Hw-Ow-Hw
	+ 337 6 968 969 970 # Hw-Ow-Hw
	+ 338 6 971 972 973 # Hw-Ow-Hw
	+ 339 6 974 975 976 # Hw-Ow-Hw
	+ 340 6 977 978 979 # Hw-Ow-Hw
	+ 341 6 980 981 982 # Hw-Ow-Hw
	+ 342 6 983 984 985 # Hw-Ow-Hw
	+ 343 6 986 987 988 # Hw-Ow-Hw
	+ 344 6 989 990 991 # Hw-Ow-Hw
	+ 345 6 992 993 994 # Hw-Ow-Hw
	+ 346 6 995 996 997 # Hw-Ow-Hw
	+ 347 6 998 999 1000 # Hw-Ow-Hw
	+ 348 6 1001 1002 1003 # Hw-Ow-Hw
	+ 349 6 1004 1005 1006 # Hw-Ow-Hw
	+ 350 6 1007 1008 1009 # Hw-Ow-Hw
	+ 351 6 1010 1011 1012 # Hw-Ow-Hw
	+ 352 6 1013 1014 1015 # Hw-Ow-Hw
	+ 353 6 1016 1017 1018 # Hw-Ow-Hw
	+ 354 6 1019 1020 1021 # Hw-Ow-Hw
	+ 355 6 1022 1023 1024 # Hw-Ow-Hw
	+ 356 6 1025 1026 1027 # Hw-Ow-Hw
	+ 357 6 1028 1029 1030 # Hw-Ow-Hw
	+ 358 6 1031 1032 1033 # Hw-Ow-Hw
	+ 359 6 1034 1035 1036 # Hw-Ow-Hw
	+ 360 6 1037 1038 1039 # Hw-Ow-Hw
	+ 361 6 1040 1041 1042 # Hw-Ow-Hw
	+ 362 6 1043 1044 1045 # Hw-Ow-Hw
	+ 363 6 1046 1047 1048 # Hw-Ow-Hw
	+ 364 6 1049 1050 1051 # Hw-Ow-Hw
	+ 365 6 1052 1053 1054 # Hw-Ow-Hw
	+ 366 6 1055 1056 1057 # Hw-Ow-Hw
	+ 367 6 1058 1059 1060 # Hw-Ow-Hw
	+ 368 6 1061 1062 1063 # Hw-Ow-Hw
	+ 369 6 1064 1065 1066 # Hw-Ow-Hw
	+ 370 6 1067 1068 1069 # Hw-Ow-Hw
	+ 371 6 1070 1071 1072 # Hw-Ow-Hw
	+ 372 6 1073 1074 1075 # Hw-Ow-Hw
	+ 373 6 1076 1077 1078 # Hw-Ow-Hw
	+ 374 6 1079 1080 1081 # Hw-Ow-Hw
	+ 375 6 1082 1083 1084 # Hw-Ow-Hw
	+ 376 6 1085 1086 1087 # Hw-Ow-Hw
	+ 377 6 1088 1089 1090 # Hw-Ow-Hw
	+
	+Dihedrals
	+
	+ 1 1 3 2 1 6 # HC-CT-CT-HC
	+ 2 1 3 2 1 7 # HC-CT-CT-HC
	+ 3 1 3 2 1 8 # HC-CT-CT-HC
	+ 4 2 3 2 1 9 # HC-CT-CT-OH
	+ 5 1 4 2 1 6 # HC-CT-CT-HC
	+ 6 1 4 2 1 7 # HC-CT-CT-HC
	+ 7 1 4 2 1 8 # HC-CT-CT-HC
	+ 8 2 4 2 1 9 # HC-CT-CT-OH
	+ 9 1 5 2 1 6 # HC-CT-CT-HC
	+ 10 1 5 2 1 7 # HC-CT-CT-HC
	+ 11 1 5 2 1 8 # HC-CT-CT-HC
	+ 12 2 5 2 1 9 # HC-CT-CT-OH
	+ 13 3 10 9 1 2 # CT-CT-OH-HO
	+ 14 4 10 9 1 6 # HC-CT-OH-HO
	+ 15 4 10 9 1 7 # HC-CT-OH-HO
	+ 16 4 10 9 1 8 # HC-CT-OH-HO
	+
	diff --git a/examples/USER/fep/CC-CO/mols/data.1.lmp b/examples/USER/fep/CC-CO/mols/data.1.lmp
	new file mode 100644
	index 000000000..f1a929b45
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/mols/data.1.lmp
	@@ -0,0 +1,2275 @@
	+created by fftool
	+
	+1090 atoms
	+729 bonds
	+377 angles
	+16 dihedrals
	+
	+8 atom types
	+5 bond types
	+6 angle types
	+4 dihedral types
	+
	+-13.443762 13.443762 xlo xhi
	+-13.443762 13.443762 ylo yhi
	+-13.443762 13.443762 zlo zhi
	+
	+Masses
	+
	+ 1 12.011 # CO-C
	+ 2 12.011 # CD-
	+ 3 1.008 # HD-
	+ 4 1.008 # H1-H
	+ 5 15.999 # OH-D
	+ 6 1.008 # HO-D
	+ 7 1.008 # Hw
	+ 8 15.999 # Ow
	+
	+Bond Coeffs
	+
	+ 1 268.0 1.529 # CT-CT
	+ 2 340.0 1.090 # HC-CT
	+ 3 320.0 1.410 # CT-OH
	+ 4 553.0 0.945 # HO-OH
	+ 5 517.6 1.000 # Ow-Hw
	+
	+Angle Coeffs
	+
	+ 1 37.50 110.70 # HC-CT-CT
	+ 2 50.00 0.00 # CT-CT-OH
	+ 3 33.00 107.80 # HC-CT-HC
	+ 4 35.00 109.50 # HC-CT-OH
	+ 5 55.00 108.50 # CT-OH-HO
	+ 6 37.95 109.47 # Hw-Ow-Hw
	+
	+Dihedral Coeffs
	+
	+ 1 0.0000 0.0000 0.3180 0.0000 # HC-CT-CT-HC
	+ 2 0.0000 0.0000 0.0000 0.0000 # HC-CT-CT-OH
	+ 3 0.0000 0.0000 0.0000 0.0000 # CT-CT-OH-HO
	+ 4 0.0000 0.0000 0.4500 0.0000 # HC-CT-OH-HO
	+
	+Atoms
	+
	+ 1 1 1 0.145 8.159277e+00 -8.121609e+00 -1.075121e+01 # CO-C CO->CC
	+ 2 1 2 0.000 8.201609e+00 -9.516874e+00 -1.012729e+01 # CD- CO->CC
	+ 3 1 3 0.000 7.269180e+00 -9.706048e+00 -9.595411e+00 # HD- CO->CC
	+ 4 1 3 0.000 8.329458e+00 -1.026259e+01 -1.091193e+01 # HD- CO->CC
	+ 5 1 3 0.000 9.036410e+00 -9.578061e+00 -9.429099e+00 # HD- CO->CC
	+ 6 1 4 0.040 9.091706e+00 -7.932435e+00 -1.128308e+01 # H1-H CO->CC
	+ 7 1 4 0.040 8.031428e+00 -7.375893e+00 -9.966567e+00 # H1-H CO->CC
	+ 8 1 4 0.040 7.324476e+00 -8.060422e+00 -1.144940e+01 # H1-H CO->CC
	+ 9 1 5 -0.683 8.175736e+00 -9.404665e+00 -1.016675e+01 # OH-D CO->CC
	+ 10 1 6 0.418 7.361988e+00 -9.553697e+00 -9.709989e+00 # HO-D CO->CC
	+ 11 2 7 0.424 -4.872986e+00 9.157593e+00 1.141906e+01 # Hw SPCE
	+ 12 2 8 -0.848 -5.720765e+00 9.687926e+00 1.141462e+01 # Ow SPCE
	+ 13 2 7 0.424 -6.503120e+00 9.065564e+00 1.139041e+01 # Hw SPCE
	+ 14 3 7 0.424 9.673693e+00 7.487003e+00 8.594682e+00 # Hw SPCE
	+ 15 3 8 -0.848 1.015518e+01 8.361404e+00 8.654610e+00 # Ow SPCE
	+ 16 3 7 0.424 9.601899e+00 9.076537e+00 8.227458e+00 # Hw SPCE
	+ 17 4 7 0.424 -1.520270e+00 1.884702e+00 2.641621e+00 # Hw SPCE
	+ 18 4 8 -0.848 -1.987250e+00 2.092154e+00 1.782033e+00 # Ow SPCE
	+ 19 4 7 0.424 -2.975897e+00 2.095794e+00 1.932245e+00 # Hw SPCE
	+ 20 5 7 0.424 1.125252e+01 7.285555e+00 1.139511e+01 # Hw SPCE
	+ 21 5 8 -0.848 1.106015e+01 6.304232e+00 1.139452e+01 # Ow SPCE
	+ 22 5 7 0.424 1.007084e+01 6.158501e+00 1.140000e+01 # Hw SPCE
	+ 23 6 7 0.424 7.247656e+00 -4.900914e+00 8.495419e+00 # Hw SPCE
	+ 24 6 8 -0.848 7.532208e+00 -5.859035e+00 8.527602e+00 # Ow SPCE
	+ 25 6 7 0.424 6.723284e+00 -6.446894e+00 8.535490e+00 # Hw SPCE
	+ 26 7 7 0.424 1.136260e+01 1.889066e+00 1.139662e+01 # Hw SPCE
	+ 27 7 8 -0.848 1.139079e+01 2.887233e+00 1.134306e+01 # Ow SPCE
	+ 28 7 7 0.424 1.110409e+01 3.180307e+00 1.043096e+01 # Hw SPCE
	+ 29 8 7 0.424 -1.015598e+01 -1.139692e+01 1.112429e+01 # Hw SPCE
	+ 30 8 8 -0.848 -9.179512e+00 -1.141638e+01 1.133908e+01 # Ow SPCE
	+ 31 8 7 0.424 -8.841779e+00 -1.048060e+01 1.144030e+01 # Hw SPCE
	+ 32 9 7 0.424 6.077890e+00 1.039195e+01 -4.561198e+00 # Hw SPCE
	+ 33 9 8 -0.848 5.813886e+00 1.128495e+01 -4.925685e+00 # Ow SPCE
	+ 34 9 7 0.424 4.824419e+00 1.140100e+01 -4.839158e+00 # Hw SPCE
	+ 35 10 7 0.424 -9.295744e+00 6.199774e+00 1.042502e+01 # Hw SPCE
	+ 36 10 8 -0.848 -9.521061e+00 6.606010e+00 1.131058e+01 # Ow SPCE
	+ 37 10 7 0.424 -9.051689e+00 7.484098e+00 1.140358e+01 # Hw SPCE
	+ 38 11 7 0.424 -1.140469e+01 -6.557267e+00 3.001760e+00 # Hw SPCE
	+ 39 11 8 -0.848 -1.104366e+01 -7.040092e+00 2.203924e+00 # Ow SPCE
	+ 40 11 7 0.424 -1.140276e+01 -7.973260e+00 2.188381e+00 # Hw SPCE
	+ 41 12 7 0.424 -8.171279e+00 9.630388e+00 6.130270e-01 # Hw SPCE
	+ 42 12 8 -0.848 -7.467745e+00 9.909738e+00 -4.042800e-02 # Ow SPCE
	+ 43 12 7 0.424 -7.634997e+00 9.465392e+00 -9.205320e-01 # Hw SPCE
	+ 44 13 7 0.424 -7.753893e+00 -4.536483e+00 1.135585e+01 # Hw SPCE
	+ 45 13 8 -0.848 -7.322808e+00 -3.650743e+00 1.118371e+01 # Ow SPCE
	+ 46 13 7 0.424 -7.968757e+00 -2.918268e+00 1.139872e+01 # Hw SPCE
	+ 47 14 7 0.424 -1.139340e+01 2.901519e+00 3.944157e+00 # Hw SPCE
	+ 48 14 8 -0.848 -1.140883e+01 3.580952e+00 4.677732e+00 # Ow SPCE
	+ 49 14 7 0.424 -1.095432e+01 4.416149e+00 4.368101e+00 # Hw SPCE
	+ 50 15 7 0.424 -1.060172e+00 -8.663487e+00 1.140143e+01 # Hw SPCE
	+ 51 15 8 -0.848 -1.277170e-01 -8.302859e+00 1.137963e+01 # Ow SPCE
	+ 52 15 7 0.424 1.292730e-01 -8.100196e+00 1.043471e+01 # Hw SPCE
	+ 53 16 7 0.424 -1.039741e+01 -9.514386e+00 8.140909e+00 # Hw SPCE
	+ 54 16 8 -0.848 -9.559531e+00 -9.536869e+00 8.686301e+00 # Ow SPCE
	+ 55 16 7 0.424 -8.881333e+00 -1.011429e+01 8.231735e+00 # Hw SPCE
	+ 56 17 7 0.424 -1.082045e+01 5.194641e+00 -3.280468e+00 # Hw SPCE
	+ 57 17 8 -0.848 -1.140033e+01 5.493481e+00 -4.038380e+00 # Ow SPCE
	+ 58 17 7 0.424 -1.140042e+01 4.794630e+00 -4.753647e+00 # Hw SPCE
	+ 59 18 7 0.424 -2.464201e+00 -8.615110e+00 -8.501261e+00 # Hw SPCE
	+ 60 18 8 -0.848 -2.314540e+00 -7.641744e+00 -8.674932e+00 # Ow SPCE
	+ 61 18 7 0.424 -1.336026e+00 -7.470162e+00 -8.789255e+00 # Hw SPCE
	+ 62 19 7 0.424 -7.285092e+00 8.231895e+00 3.382335e+00 # Hw SPCE
	+ 63 19 8 -0.848 -6.719114e+00 8.591390e+00 4.124246e+00 # Ow SPCE
	+ 64 19 7 0.424 -7.251933e+00 8.611495e+00 4.970236e+00 # Hw SPCE
	+ 65 20 7 0.424 -2.314652e+00 8.682530e-01 8.807110e+00 # Hw SPCE
	+ 66 20 8 -0.848 -1.678283e+00 1.638618e+00 8.767445e+00 # Ow SPCE
	+ 67 20 7 0.424 -8.159090e-01 1.381364e+00 9.203485e+00 # Hw SPCE
	+ 68 21 7 0.424 8.780793e+00 -7.190200e-02 -8.139448e+00 # Hw SPCE
	+ 69 21 8 -0.848 8.926126e+00 -6.487440e-01 -8.943271e+00 # Ow SPCE
	+ 70 21 7 0.424 8.050211e+00 -1.023041e+00 -9.247695e+00 # Hw SPCE
	+ 71 22 7 0.424 -6.329076e+00 -1.130284e+01 1.002305e+01 # Hw SPCE
	+ 72 22 8 -0.848 -5.782074e+00 -1.046909e+01 9.947868e+00 # Ow SPCE
	+ 73 22 7 0.424 -6.388401e+00 -9.674621e+00 9.913471e+00 # Hw SPCE
	+ 74 23 7 0.424 6.674662e+00 7.369265e+00 -7.360173e+00 # Hw SPCE
	+ 75 23 8 -0.848 6.960104e+00 6.850787e+00 -6.554132e+00 # Ow SPCE
	+ 76 23 7 0.424 7.306048e+00 5.956600e+00 -6.838299e+00 # Hw SPCE
	+ 77 24 7 0.424 1.092709e+01 -4.811875e+00 1.140017e+01 # Hw SPCE
	+ 78 24 8 -0.848 9.992008e+00 -4.726897e+00 1.105609e+01 # Ow SPCE
	+ 79 24 7 0.424 9.440930e+00 -5.488583e+00 1.139689e+01 # Hw SPCE
	+ 80 25 7 0.424 1.051569e+01 -1.146856e+01 -3.224726e+00 # Hw SPCE
	+ 81 25 8 -0.848 1.142616e+01 -1.128896e+01 -2.852194e+00 # Ow SPCE
	+ 82 25 7 0.424 1.140881e+01 -1.140503e+01 -1.859105e+00 # Hw SPCE
	+ 83 26 7 0.424 5.013307e+00 1.370324e+00 9.728877e+00 # Hw SPCE
	+ 84 26 8 -0.848 5.290696e+00 4.095700e-01 9.726119e+00 # Ow SPCE
	+ 85 26 7 0.424 6.288671e+00 3.508470e-01 9.701674e+00 # Hw SPCE
	+ 86 27 7 0.424 -1.405146e+00 -9.760930e-01 6.362424e+00 # Hw SPCE
	+ 87 27 8 -0.848 -1.159065e+00 -1.711439e+00 6.993859e+00 # Ow SPCE
	+ 88 27 7 0.424 -1.965653e+00 -1.984414e+00 7.518169e+00 # Hw SPCE
	+ 89 28 7 0.424 -1.795257e+00 8.732087e+00 6.384418e+00 # Hw SPCE
	+ 90 28 8 -0.848 -1.552382e+00 8.418233e+00 5.466536e+00 # Ow SPCE
	+ 91 28 7 0.424 -2.271621e+00 8.680814e+00 4.823305e+00 # Hw SPCE
	+ 92 29 7 0.424 -4.486562e+00 8.872671e+00 -4.119516e+00 # Hw SPCE
	+ 93 29 8 -0.848 -5.482064e+00 8.818732e+00 -4.197400e+00 # Ow SPCE
	+ 94 29 7 0.424 -5.853896e+00 8.347230e+00 -3.397758e+00 # Hw SPCE
	+ 95 30 7 0.424 8.438139e+00 -7.475445e+00 3.182280e+00 # Hw SPCE
	+ 96 30 8 -0.848 8.011997e+00 -8.155102e+00 2.585230e+00 # Ow SPCE
	+ 97 30 7 0.424 8.576514e+00 -8.980233e+00 2.563336e+00 # Hw SPCE
	+ 98 31 7 0.424 1.740308e+00 -1.077866e+01 -1.140295e+01 # Hw SPCE
	+ 99 31 8 -0.848 1.305169e+00 -9.878395e+00 -1.141643e+01 # Ow SPCE
	+ 100 31 7 0.424 2.007449e+00 -9.168013e+00 -1.136994e+01 # Hw SPCE
	+ 101 32 7 0.424 -5.331565e+00 6.966858e+00 1.490354e+00 # Hw SPCE
	+ 102 32 8 -0.848 -5.759340e+00 7.456487e+00 7.305690e-01 # Ow SPCE
	+ 103 32 7 0.424 -5.817183e+00 6.852829e+00 -6.457300e-02 # Hw SPCE
	+ 104 33 7 0.424 -1.139751e+01 -1.876761e+00 -2.426850e-01 # Hw SPCE
	+ 105 33 8 -0.848 -1.082253e+01 -1.370631e+00 4.001490e-01 # Ow SPCE
	+ 106 33 7 0.424 -1.140074e+01 -9.138340e-01 1.076173e+00 # Hw SPCE
	+ 107 34 7 0.424 -4.475513e+00 5.456767e+00 1.138509e+01 # Hw SPCE
	+ 108 34 8 -0.848 -5.172396e+00 6.173782e+00 1.140072e+01 # Ow SPCE
	+ 109 34 7 0.424 -5.596201e+00 6.246421e+00 1.049789e+01 # Hw SPCE
	+ 110 35 7 0.424 4.880282e+00 -5.157470e-01 -3.577670e-01 # Hw SPCE
	+ 111 35 8 -0.848 5.323972e+00 -1.630660e-01 -1.181633e+00 # Ow SPCE
	+ 112 35 7 0.424 5.966166e+00 -8.447610e-01 -1.532174e+00 # Hw SPCE
	+ 113 36 7 0.424 1.822236e+00 -5.522966e+00 -5.230312e+00 # Hw SPCE
	+ 114 36 8 -0.848 1.335604e+00 -6.395615e+00 -5.271195e+00 # Ow SPCE
	+ 115 36 7 0.424 1.969849e+00 -7.140892e+00 -5.065536e+00 # Hw SPCE
	+ 116 37 7 0.424 5.918430e+00 -1.333435e+00 7.247587e+00 # Hw SPCE
	+ 117 37 8 -0.848 6.392487e+00 -1.358371e+00 6.367445e+00 # Ow SPCE
	+ 118 37 7 0.424 6.513981e+00 -4.257130e-01 6.027757e+00 # Hw SPCE
	+ 119 38 7 0.424 2.622830e-01 2.966051e+00 5.043658e+00 # Hw SPCE
	+ 120 38 8 -0.848 4.483850e-01 2.172986e+00 5.623670e+00 # Ow SPCE
	+ 121 38 7 0.424 1.410884e+00 2.176946e+00 5.894926e+00 # Hw SPCE
	+ 122 39 7 0.424 -2.061820e-01 1.134935e+01 8.296572e+00 # Hw SPCE
	+ 123 39 8 -0.848 -3.037270e-01 1.036110e+01 8.414233e+00 # Ow SPCE
	+ 124 39 7 0.424 6.015880e-01 9.944037e+00 8.494625e+00 # Hw SPCE
	+ 125 40 7 0.424 6.605634e+00 3.283242e+00 1.140311e+01 # Hw SPCE
	+ 126 40 8 -0.848 7.327993e+00 2.591724e+00 1.140333e+01 # Ow SPCE
	+ 127 40 7 0.424 8.220739e+00 3.042284e+00 1.140376e+01 # Hw SPCE
	+ 128 41 7 0.424 -1.130930e+01 8.870904e+00 9.997015e+00 # Hw SPCE
	+ 129 41 8 -0.848 -1.140688e+01 9.755098e+00 1.045383e+01 # Ow SPCE
	+ 130 41 7 0.424 -1.109940e+01 9.676084e+00 1.140210e+01 # Hw SPCE
	+ 131 42 7 0.424 -1.115272e+01 1.100712e+01 -4.864632e+00 # Hw SPCE
	+ 132 42 8 -0.848 -1.141559e+01 1.134117e+01 -5.769786e+00 # Ow SPCE
	+ 133 42 7 0.424 -1.060104e+01 1.142436e+01 -6.343887e+00 # Hw SPCE
	+ 134 43 7 0.424 -2.932548e+00 8.308430e+00 2.003450e-01 # Hw SPCE
	+ 135 43 8 -0.848 -3.248567e+00 8.656108e+00 -6.824080e-01 # Ow SPCE
	+ 136 43 7 0.424 -3.310091e+00 7.901165e+00 -1.335306e+00 # Hw SPCE
	+ 137 44 7 0.424 1.681016e+00 -5.562530e-01 -1.084690e-01 # Hw SPCE
	+ 138 44 8 -0.848 1.088702e+00 2.410750e-01 7.433000e-03 # Ow SPCE
	+ 139 44 7 0.424 5.643790e-01 1.465910e-01 8.536940e-01 # Hw SPCE
	+ 140 45 7 0.424 9.329970e-01 -1.451344e+00 -3.324401e+00 # Hw SPCE
	+ 141 45 8 -0.848 6.172180e-01 -2.398890e+00 -3.275000e+00 # Ow SPCE
	+ 142 45 7 0.424 8.237760e-01 -2.864361e+00 -4.135622e+00 # Hw SPCE
	+ 143 46 7 0.424 9.203513e+00 -7.976756e+00 7.198379e+00 # Hw SPCE
	+ 144 46 8 -0.848 9.373471e+00 -8.787157e+00 6.637697e+00 # Ow SPCE
	+ 145 46 7 0.424 1.003975e+01 -8.566009e+00 5.925544e+00 # Hw SPCE
	+ 146 47 7 0.424 1.140101e+01 -8.508140e-01 2.059205e+00 # Hw SPCE
	+ 147 47 8 -0.848 1.084309e+01 -4.282700e-02 1.869781e+00 # Ow SPCE
	+ 148 47 7 0.424 1.140125e+01 6.470310e-01 1.408754e+00 # Hw SPCE
	+ 149 48 7 0.424 -1.522496e+00 3.411953e+00 -1.050807e+01 # Hw SPCE
	+ 150 48 8 -0.848 -2.110269e+00 3.657653e+00 -9.737260e+00 # Ow SPCE
	+ 151 48 7 0.424 -2.445209e+00 2.825635e+00 -9.295038e+00 # Hw SPCE
	+ 152 49 7 0.424 1.123609e+01 9.913666e+00 -1.119003e+01 # Hw SPCE
	+ 153 49 8 -0.848 1.140162e+01 8.946238e+00 -1.138157e+01 # Ow SPCE
	+ 154 49 7 0.424 1.052985e+01 8.456790e+00 -1.140301e+01 # Hw SPCE
	+ 155 50 7 0.424 8.253592e+00 -4.211863e+00 -3.738542e+00 # Hw SPCE
	+ 156 50 8 -0.848 8.344063e+00 -3.904052e+00 -4.685678e+00 # Ow SPCE
	+ 157 50 7 0.424 8.498441e+00 -2.916172e+00 -4.701796e+00 # Hw SPCE
	+ 158 51 7 0.424 -1.687400e+00 1.140322e+01 3.709497e+00 # Hw SPCE
	+ 159 51 8 -0.848 -8.525190e-01 1.131492e+01 4.252799e+00 # Ow SPCE
	+ 160 51 7 0.424 -1.075753e+00 1.140272e+01 5.223602e+00 # Hw SPCE
	+ 161 52 7 0.424 -2.522647e+00 -1.055825e+01 3.686360e+00 # Hw SPCE
	+ 162 52 8 -0.848 -2.841774e+00 -9.630947e+00 3.490760e+00 # Ow SPCE
	+ 163 52 7 0.424 -2.871980e+00 -9.490650e+00 2.501112e+00 # Hw SPCE
	+ 164 53 7 0.424 8.628265e+00 -3.491343e+00 -7.643446e+00 # Hw SPCE
	+ 165 53 8 -0.848 9.272438e+00 -4.067126e+00 -8.146948e+00 # Ow SPCE
	+ 166 53 7 0.424 8.781191e+00 -4.833290e+00 -8.561278e+00 # Hw SPCE
	+ 167 54 7 0.424 5.885819e+00 -6.066228e+00 2.247745e+00 # Hw SPCE
	+ 168 54 8 -0.848 5.111465e+00 -5.567125e+00 2.636683e+00 # Ow SPCE
	+ 169 54 7 0.424 4.332811e+00 -6.186341e+00 2.738015e+00 # Hw SPCE
	+ 170 55 7 0.424 1.011345e+01 8.909319e+00 -8.844580e-01 # Hw SPCE
	+ 171 55 8 -0.848 9.365055e+00 8.929655e+00 -2.215100e-01 # Ow SPCE
	+ 172 55 7 0.424 9.044076e+00 7.997771e+00 -5.249800e-02 # Hw SPCE
	+ 173 56 7 0.424 -5.480493e+00 9.095182e+00 8.482681e+00 # Hw SPCE
	+ 174 56 8 -0.848 -4.841425e+00 8.326103e+00 8.472243e+00 # Ow SPCE
	+ 175 56 7 0.424 -3.903889e+00 8.671156e+00 8.516575e+00 # Hw SPCE
	+ 176 57 7 0.424 -1.128323e+01 -6.560067e+00 -1.165832e+00 # Hw SPCE
	+ 177 57 8 -0.848 -1.142291e+01 -5.819706e+00 -5.082950e-01 # Ow SPCE
	+ 178 57 7 0.424 -1.073411e+01 -5.109660e+00 -6.545480e-01 # Hw SPCE
	+ 179 58 7 0.424 -5.626520e+00 -1.062609e+01 3.994191e+00 # Hw SPCE
	+ 180 58 8 -0.848 -6.136604e+00 -1.140745e+01 4.353758e+00 # Ow SPCE
	+ 181 58 7 0.424 -6.966622e+00 -1.108332e+01 4.807637e+00 # Hw SPCE
	+ 182 59 7 0.424 9.268992e+00 4.327242e+00 -8.603075e+00 # Hw SPCE
	+ 183 59 8 -0.848 9.101045e+00 3.701130e+00 -9.364507e+00 # Ow SPCE
	+ 184 59 7 0.424 8.859947e+00 2.798827e+00 -9.007126e+00 # Hw SPCE
	+ 185 60 7 0.424 2.127626e+00 5.194270e-01 -1.140003e+01 # Hw SPCE
	+ 186 60 8 -0.848 1.407401e+00 1.211074e+00 -1.134617e+01 # Ow SPCE
	+ 187 60 7 0.424 5.584640e-01 7.846580e-01 -1.103396e+01 # Hw SPCE
	+ 188 61 7 0.424 -4.029687e+00 1.143868e+01 9.664183e+00 # Hw SPCE
	+ 189 61 8 -0.848 -3.042501e+00 1.136324e+01 9.523566e+00 # Ow SPCE
	+ 190 61 7 0.424 -2.647565e+00 1.078392e+01 1.023660e+01 # Hw SPCE
	+ 191 62 7 0.424 4.304507e+00 8.034891e+00 8.643466e+00 # Hw SPCE
	+ 192 62 8 -0.848 3.972813e+00 8.975847e+00 8.575783e+00 # Ow SPCE
	+ 193 62 7 0.424 4.751680e+00 9.601802e+00 8.536455e+00 # Hw SPCE
	+ 194 63 7 0.424 6.885458e+00 -3.917752e+00 1.139871e+01 # Hw SPCE
	+ 195 63 8 -0.848 6.414800e+00 -3.035533e+00 1.138563e+01 # Ow SPCE
	+ 196 63 7 0.424 6.362237e+00 -2.699703e+00 1.044518e+01 # Hw SPCE
	+ 197 64 7 0.424 8.867224e+00 1.625983e+00 1.367050e-01 # Hw SPCE
	+ 198 64 8 -0.848 7.952155e+00 1.226596e+00 1.927230e-01 # Ow SPCE
	+ 199 64 7 0.424 7.982003e+00 4.031120e-01 7.592760e-01 # Hw SPCE
	+ 200 65 7 0.424 2.324743e+00 4.021936e+00 -3.029916e+00 # Hw SPCE
	+ 201 65 8 -0.848 1.656121e+00 4.764557e+00 -3.068098e+00 # Ow SPCE
	+ 202 65 7 0.424 2.075386e+00 5.569268e+00 -3.488402e+00 # Hw SPCE
	+ 203 66 7 0.424 -1.402256e+00 5.640411e+00 8.590696e+00 # Hw SPCE
	+ 204 66 8 -0.848 -7.926830e-01 4.946308e+00 8.207758e+00 # Ow SPCE
	+ 205 66 7 0.424 -9.475130e-01 4.873703e+00 7.222488e+00 # Hw SPCE
	+ 206 67 7 0.424 -8.597534e+00 -7.929908e+00 -5.625810e-01 # Hw SPCE
	+ 207 67 8 -0.848 -8.372057e+00 -6.955660e+00 -5.625730e-01 # Ow SPCE
	+ 208 67 7 0.424 -7.454531e+00 -6.825890e+00 -1.866650e-01 # Hw SPCE
	+ 209 68 7 0.424 4.567280e+00 6.844150e+00 -1.139738e+01 # Hw SPCE
	+ 210 68 8 -0.848 5.256024e+00 7.569011e+00 -1.141175e+01 # Ow SPCE
	+ 211 68 7 0.424 4.836267e+00 8.433183e+00 -1.113424e+01 # Hw SPCE
	+ 212 69 7 0.424 -8.667572e+00 -6.681391e+00 8.899998e+00 # Hw SPCE
	+ 213 69 8 -0.848 -8.530187e+00 -6.506196e+00 7.925097e+00 # Ow SPCE
	+ 214 69 7 0.424 -7.999981e+00 -7.253035e+00 7.523708e+00 # Hw SPCE
	+ 215 70 7 0.424 7.712053e+00 1.048791e+00 -3.069743e+00 # Hw SPCE
	+ 216 70 8 -0.848 7.563298e+00 2.037511e+00 -3.052328e+00 # Ow SPCE
	+ 217 70 7 0.424 8.445827e+00 2.506902e+00 -3.023749e+00 # Hw SPCE
	+ 218 71 7 0.424 4.614923e+00 4.784169e+00 4.245230e+00 # Hw SPCE
	+ 219 71 8 -0.848 3.857855e+00 4.234323e+00 4.598101e+00 # Ow SPCE
	+ 220 71 7 0.424 3.038032e+00 4.802515e+00 4.669145e+00 # Hw SPCE
	+ 221 72 7 0.424 2.759807e+00 3.839930e+00 1.140708e+01 # Hw SPCE
	+ 222 72 8 -0.848 2.282866e+00 4.717707e+00 1.136198e+01 # Ow SPCE
	+ 223 72 7 0.424 1.295319e+00 4.560515e+00 1.135554e+01 # Hw SPCE
	+ 224 73 7 0.424 8.833846e+00 -1.672900e+00 -1.231694e+00 # Hw SPCE
	+ 225 73 8 -0.848 9.396582e+00 -9.057420e-01 -1.539582e+00 # Ow SPCE
	+ 226 73 7 0.424 1.020332e+01 -8.279420e-01 -9.538140e-01 # Hw SPCE
	+ 227 74 7 0.424 -8.809018e+00 6.782993e+00 -2.694100e-01 # Hw SPCE
	+ 228 74 8 -0.848 -8.673015e+00 5.964389e+00 2.886140e-01 # Ow SPCE
	+ 229 74 7 0.424 -8.453168e+00 6.233030e+00 1.226430e+00 # Hw SPCE
	+ 230 75 7 0.424 6.665777e+00 -1.140461e+01 -1.564886e+00 # Hw SPCE
	+ 231 75 8 -0.848 6.705476e+00 -1.126958e+01 -2.554933e+00 # Ow SPCE
	+ 232 75 7 0.424 5.791796e+00 -1.138652e+01 -2.944181e+00 # Hw SPCE
	+ 233 76 7 0.424 3.582879e+00 -4.117618e+00 6.727900e-02 # Hw SPCE
	+ 234 76 8 -0.848 3.393551e+00 -3.484526e+00 -6.832870e-01 # Ow SPCE
	+ 235 76 7 0.424 2.433213e+00 -3.562594e+00 -9.509750e-01 # Hw SPCE
	+ 236 77 7 0.424 -4.729555e+00 1.048442e+01 5.514249e+00 # Hw SPCE
	+ 237 77 8 -0.848 -4.260954e+00 1.134497e+01 5.713904e+00 # Ow SPCE
	+ 238 77 7 0.424 -3.959848e+00 1.134709e+01 6.667492e+00 # Hw SPCE
	+ 239 78 7 0.424 2.521543e+00 -2.393932e+00 2.528460e+00 # Hw SPCE
	+ 240 78 8 -0.848 1.526142e+00 -2.484391e+00 2.559965e+00 # Ow SPCE
	+ 241 78 7 0.424 1.237752e+00 -3.212317e+00 1.937909e+00 # Hw SPCE
	+ 242 79 7 0.424 1.140097e+01 1.860399e+00 -7.243372e+00 # Hw SPCE
	+ 243 79 8 -0.848 1.084741e+01 2.548720e+00 -6.774552e+00 # Ow SPCE
	+ 244 79 7 0.424 1.140019e+01 3.000624e+00 -6.074393e+00 # Hw SPCE
	+ 245 80 7 0.424 -1.139928e+01 5.142933e+00 1.309217e+00 # Hw SPCE
	+ 246 80 8 -0.848 -1.138251e+01 5.984825e+00 1.848603e+00 # Ow SPCE
	+ 247 80 7 0.424 -1.140353e+01 6.774225e+00 1.235083e+00 # Hw SPCE
	+ 248 81 7 0.424 2.205056e+00 1.140821e+01 5.162945e+00 # Hw SPCE
	+ 249 81 8 -0.848 1.857558e+00 1.120005e+01 6.077228e+00 # Ow SPCE
	+ 250 81 7 0.424 2.563632e+00 1.140167e+01 6.756057e+00 # Hw SPCE
	+ 251 82 7 0.424 -1.007522e+01 7.389570e-01 1.140391e+01 # Hw SPCE
	+ 252 82 8 -0.848 -9.347609e+00 5.309000e-02 1.139111e+01 # Ow SPCE
	+ 253 82 7 0.424 -8.458402e+00 5.105570e-01 1.138520e+01 # Hw SPCE
	+ 254 83 7 0.424 -4.811108e+00 1.137182e+01 -7.142792e+00 # Hw SPCE
	+ 255 83 8 -0.848 -4.635756e+00 1.055720e+01 -7.695654e+00 # Ow SPCE
	+ 256 83 7 0.424 -4.418556e+00 9.787429e+00 -7.095429e+00 # Hw SPCE
	+ 257 84 7 0.424 5.821749e+00 -8.213888e+00 -3.627594e+00 # Hw SPCE
	+ 258 84 8 -0.848 6.219210e+00 -7.370034e+00 -3.267129e+00 # Ow SPCE
	+ 259 84 7 0.424 6.486292e+00 -6.776530e+00 -4.026352e+00 # Hw SPCE
	+ 260 85 7 0.424 5.845073e+00 -1.330315e+00 3.059232e+00 # Hw SPCE
	+ 261 85 8 -0.848 6.241015e+00 -1.811623e+00 2.277201e+00 # Ow SPCE
	+ 262 85 7 0.424 5.721905e+00 -2.648427e+00 2.103180e+00 # Hw SPCE
	+ 263 86 7 0.424 -1.140428e+01 1.072535e+01 6.264295e+00 # Hw SPCE
	+ 264 86 8 -0.848 -1.134871e+01 1.027187e+01 7.153832e+00 # Ow SPCE
	+ 265 86 7 0.424 -1.140064e+01 9.281335e+00 7.026820e+00 # Hw SPCE
	+ 266 87 7 0.424 -8.963015e+00 1.140073e+01 -9.124340e+00 # Hw SPCE
	+ 267 87 8 -0.848 -8.355510e+00 1.135698e+01 -8.331230e+00 # Ow SPCE
	+ 268 87 7 0.424 -7.407534e+00 1.128411e+01 -8.641118e+00 # Hw SPCE
	+ 269 88 7 0.424 8.656283e+00 1.140107e+01 -3.406851e+00 # Hw SPCE
	+ 270 88 8 -0.848 8.556863e+00 1.084631e+01 -2.580803e+00 # Ow SPCE
	+ 271 88 7 0.424 8.724941e+00 1.141467e+01 -1.775371e+00 # Hw SPCE
	+ 272 89 7 0.424 -3.040238e+00 -8.700325e+00 8.907008e+00 # Hw SPCE
	+ 273 89 8 -0.848 -2.482889e+00 -7.870406e+00 8.882605e+00 # Ow SPCE
	+ 274 89 7 0.424 -3.079790e+00 -7.068118e+00 8.876030e+00 # Hw SPCE
	+ 275 90 7 0.424 -1.566746e+00 -1.140712e+01 -4.791644e+00 # Hw SPCE
	+ 276 90 8 -0.848 -1.005382e+00 -1.137747e+01 -5.618681e+00 # Ow SPCE
	+ 277 90 7 0.424 -3.806400e-02 -1.139573e+01 -5.365774e+00 # Hw SPCE
	+ 278 91 7 0.424 -3.797317e+00 4.732039e+00 -1.368283e+00 # Hw SPCE
	+ 279 91 8 -0.848 -3.907260e+00 4.563005e+00 -3.888240e-01 # Ow SPCE
	+ 280 91 7 0.424 -3.141308e+00 4.971155e+00 1.078950e-01 # Hw SPCE
	+ 281 92 7 0.424 -1.835789e+00 -8.223190e+00 -2.467070e-01 # Hw SPCE
	+ 282 92 8 -0.848 -1.623631e+00 -7.339584e+00 1.707010e-01 # Ow SPCE
	+ 283 92 7 0.424 -2.295669e+00 -6.660981e+00 -1.257170e-01 # Hw SPCE
	+ 284 93 7 0.424 -1.140073e+01 -7.908500e+00 5.815195e+00 # Hw SPCE
	+ 285 93 8 -0.848 -1.044465e+01 -7.710900e+00 5.598681e+00 # Ow SPCE
	+ 286 93 7 0.424 -1.004938e+01 -8.482566e+00 5.100394e+00 # Hw SPCE
	+ 287 94 7 0.424 2.881389e+00 8.545725e+00 4.574339e+00 # Hw SPCE
	+ 288 94 8 -0.848 3.850588e+00 8.782446e+00 4.642277e+00 # Ow SPCE
	+ 289 94 7 0.424 4.055764e+00 9.083140e+00 5.573666e+00 # Hw SPCE
	+ 290 95 7 0.424 -9.178860e-01 -1.148766e+01 -1.020884e+01 # Hw SPCE
	+ 291 95 8 -0.848 -5.486310e-01 -1.115568e+01 -9.340828e+00 # Ow SPCE
	+ 292 95 7 0.424 -1.205316e+00 -1.133595e+01 -8.608526e+00 # Hw SPCE
	+ 293 96 7 0.424 1.103847e+01 1.140077e+01 -8.510043e+00 # Hw SPCE
	+ 294 96 8 -0.848 1.140134e+01 1.085673e+01 -7.753505e+00 # Ow SPCE
	+ 295 96 7 0.424 1.138455e+01 1.140006e+01 -6.914156e+00 # Hw SPCE
	+ 296 97 7 0.424 -1.139547e+01 4.502368e+00 7.532421e+00 # Hw SPCE
	+ 297 97 8 -0.848 -1.113358e+01 5.465440e+00 7.469939e+00 # Ow SPCE
	+ 298 97 7 0.424 -1.140353e+01 5.939324e+00 8.308126e+00 # Hw SPCE
	+ 299 98 7 0.424 -2.183756e+00 -5.940906e+00 3.018787e+00 # Hw SPCE
	+ 300 98 8 -0.848 -1.349890e+00 -5.389021e+00 3.028333e+00 # Ow SPCE
	+ 301 98 7 0.424 -1.592355e+00 -4.418983e+00 3.043747e+00 # Hw SPCE
	+ 302 99 7 0.424 9.774563e+00 -1.140180e+01 3.867108e+00 # Hw SPCE
	+ 303 99 8 -0.848 1.058926e+01 -1.082407e+01 3.817166e+00 # Ow SPCE
	+ 304 99 7 0.424 1.140559e+01 -1.140088e+01 3.787381e+00 # Hw SPCE
	+ 305 100 7 0.424 8.791055e+00 1.372933e+00 8.289670e+00 # Hw SPCE
	+ 306 100 8 -0.848 9.287917e+00 1.657169e+00 7.469707e+00 # Ow SPCE
	+ 307 100 7 0.424 8.713140e+00 1.511580e+00 6.664453e+00 # Hw SPCE
	+ 308 101 7 0.424 5.758939e+00 1.026390e+01 1.104060e+00 # Hw SPCE
	+ 309 101 8 -0.848 6.746519e+00 1.019001e+01 9.654050e-01 # Ow SPCE
	+ 310 101 7 0.424 7.139818e+00 1.110498e+01 8.752020e-01 # Hw SPCE
	+ 311 102 7 0.424 7.185604e+00 2.069223e+00 -1.138678e+01 # Hw SPCE
	+ 312 102 8 -0.848 7.449024e+00 1.104568e+00 -1.139390e+01 # Ow SPCE
	+ 313 102 7 0.424 8.446336e+00 1.031409e+00 -1.139777e+01 # Hw SPCE
	+ 314 103 7 0.424 -6.759130e-01 -8.544124e+00 -4.691232e+00 # Hw SPCE
	+ 315 103 8 -0.848 -1.417256e+00 -7.880582e+00 -4.791848e+00 # Ow SPCE
	+ 316 103 7 0.424 -1.597149e+00 -7.726565e+00 -5.763401e+00 # Hw SPCE
	+ 317 104 7 0.424 -1.140036e+01 1.140069e+01 1.540258e+00 # Hw SPCE
	+ 318 104 8 -0.848 -1.083534e+01 1.057893e+01 1.614184e+00 # Ow SPCE
	+ 319 104 7 0.424 -1.140026e+01 9.770179e+00 1.450516e+00 # Hw SPCE
	+ 320 105 7 0.424 -5.237003e+00 1.140109e+01 -2.690652e+00 # Hw SPCE
	+ 321 105 8 -0.848 -5.432184e+00 1.134505e+01 -1.711487e+00 # Ow SPCE
	+ 322 105 7 0.424 -4.576238e+00 1.139979e+01 -1.197329e+00 # Hw SPCE
	+ 323 106 7 0.424 -3.841830e-01 1.127716e+01 -7.042278e+00 # Hw SPCE
	+ 324 106 8 -0.848 -1.026907e+00 1.141237e+01 -7.796348e+00 # Ow SPCE
	+ 325 106 7 0.424 -1.640860e+00 1.062530e+01 -7.856204e+00 # Hw SPCE
	+ 326 107 7 0.424 1.117275e+01 1.173540e+00 -1.015432e+01 # Hw SPCE
	+ 327 107 8 -0.848 1.140663e+01 2.105447e+00 -1.043153e+01 # Ow SPCE
	+ 328 107 7 0.424 1.119753e+01 2.226965e+00 -1.140184e+01 # Hw SPCE
	+ 329 108 7 0.424 -2.646819e+00 1.116672e+01 -5.076054e+00 # Hw SPCE
	+ 330 108 8 -0.848 -2.442868e+00 1.140035e+01 -4.125359e+00 # Ow SPCE
	+ 331 108 7 0.424 -1.452436e+00 1.140086e+01 -3.987361e+00 # Hw SPCE
	+ 332 109 7 0.424 -6.071565e+00 -8.368939e+00 -8.734051e+00 # Hw SPCE
	+ 333 109 8 -0.848 -5.360898e+00 -7.895971e+00 -8.213232e+00 # Ow SPCE
	+ 334 109 7 0.424 -5.350459e+00 -6.928517e+00 -8.466064e+00 # Hw SPCE
	+ 335 110 7 0.424 2.584912e+00 -4.964300e-02 8.360231e+00 # Hw SPCE
	+ 336 110 8 -0.848 1.603511e+00 -2.254820e-01 8.283202e+00 # Ow SPCE
	+ 337 110 7 0.424 1.355566e+00 -9.950070e-01 8.871720e+00 # Hw SPCE
	+ 338 111 7 0.424 3.019196e+00 4.265140e+00 8.449083e+00 # Hw SPCE
	+ 339 111 8 -0.848 2.676485e+00 3.325702e+00 8.451286e+00 # Ow SPCE
	+ 340 111 7 0.424 1.696369e+00 3.328917e+00 8.649686e+00 # Hw SPCE
	+ 341 112 7 0.424 -1.071597e+01 8.695324e+00 4.165901e+00 # Hw SPCE
	+ 342 112 8 -0.848 -1.085503e+01 7.712547e+00 4.287602e+00 # Ow SPCE
	+ 343 112 7 0.424 -9.969162e+00 7.248641e+00 4.292421e+00 # Hw SPCE
	+ 344 113 7 0.424 -2.646323e+00 6.489350e+00 2.809418e+00 # Hw SPCE
	+ 345 113 8 -0.848 -1.877108e+00 5.853213e+00 2.869732e+00 # Ow SPCE
	+ 346 113 7 0.424 -2.216095e+00 4.941263e+00 3.100890e+00 # Hw SPCE
	+ 347 114 7 0.424 1.283676e+00 -8.313519e+00 7.461920e+00 # Hw SPCE
	+ 348 114 8 -0.848 1.878248e+00 -7.916691e+00 6.762626e+00 # Ow SPCE
	+ 349 114 7 0.424 2.470819e+00 -7.228086e+00 7.180576e+00 # Hw SPCE
	+ 350 115 7 0.424 1.140220e+01 5.356861e+00 -7.393000e-02 # Hw SPCE
	+ 351 115 8 -0.848 1.139409e+01 6.212659e+00 -5.911770e-01 # Ow SPCE
	+ 352 115 7 0.424 1.135838e+01 6.010292e+00 -1.569836e+00 # Hw SPCE
	+ 353 116 7 0.424 -5.536243e+00 -3.070481e+00 -1.140277e+01 # Hw SPCE
	+ 354 116 8 -0.848 -5.211725e+00 -2.124602e+00 -1.140300e+01 # Ow SPCE
	+ 355 116 7 0.424 -5.995344e+00 -1.503368e+00 -1.139987e+01 # Hw SPCE
	+ 356 117 7 0.424 -4.976401e+00 1.139623e+01 2.564946e+00 # Hw SPCE
	+ 357 117 8 -0.848 -4.922723e+00 1.049027e+01 2.144993e+00 # Ow SPCE
	+ 358 117 7 0.424 -4.219421e+00 9.949906e+00 2.606915e+00 # Hw SPCE
	+ 359 118 7 0.424 -8.278508e+00 1.140044e+01 -4.101258e+00 # Hw SPCE
	+ 360 118 8 -0.848 -7.894705e+00 1.084514e+01 -4.839046e+00 # Ow SPCE
	+ 361 118 7 0.424 -7.197262e+00 1.137215e+01 -5.324668e+00 # Hw SPCE
	+ 362 119 7 0.424 -5.573152e+00 2.219964e+00 -1.139692e+01 # Hw SPCE
	+ 363 119 8 -0.848 -4.992604e+00 3.026214e+00 -1.128323e+01 # Ow SPCE
	+ 364 119 7 0.424 -5.547932e+00 3.794656e+00 -1.096526e+01 # Hw SPCE
	+ 365 120 7 0.424 1.139558e+01 3.074441e+00 -2.756693e+00 # Hw SPCE
	+ 366 120 8 -0.848 1.118460e+01 2.786449e+00 -1.822590e+00 # Ow SPCE
	+ 367 120 7 0.424 1.139889e+01 1.815431e+00 -1.716737e+00 # Hw SPCE
	+ 368 121 7 0.424 -1.104613e+01 -7.382193e+00 -4.768919e+00 # Hw SPCE
	+ 369 121 8 -0.848 -1.140968e+01 -6.499420e+00 -4.471349e+00 # Ow SPCE
	+ 370 121 7 0.424 -1.068108e+01 -5.967071e+00 -4.040365e+00 # Hw SPCE
	+ 371 122 7 0.424 2.827064e+00 -1.140152e+01 -1.255990e-01 # Hw SPCE
	+ 372 122 8 -0.848 3.564902e+00 -1.129575e+01 -7.922370e-01 # Ow SPCE
	+ 373 122 7 0.424 3.328604e+00 -1.057028e+01 -1.438657e+00 # Hw SPCE
	+ 374 123 7 0.424 1.035760e-01 8.373788e+00 -6.466630e+00 # Hw SPCE
	+ 375 123 8 -0.848 1.089575e+00 8.207037e+00 -6.466056e+00 # Ow SPCE
	+ 376 123 7 0.424 1.575435e+00 9.081067e+00 -6.462724e+00 # Hw SPCE
	+ 377 124 7 0.424 -7.505295e+00 -2.719410e-01 -9.066700e-02 # Hw SPCE
	+ 378 124 8 -0.848 -7.411891e+00 -1.100775e+00 4.609760e-01 # Ow SPCE
	+ 379 124 7 0.424 -6.527834e+00 -1.528574e+00 2.727450e-01 # Hw SPCE
	+ 380 125 7 0.424 3.068220e-01 -3.790022e+00 8.579349e+00 # Hw SPCE
	+ 381 125 8 -0.848 -2.148180e-01 -4.639512e+00 8.500234e+00 # Ow SPCE
	+ 382 125 7 0.424 4.149210e-01 -5.408054e+00 8.387215e+00 # Hw SPCE
	+ 383 126 7 0.424 -8.518890e-01 -1.045087e+01 7.842724e+00 # Hw SPCE
	+ 384 126 8 -0.848 -1.360750e+00 -1.125793e+01 7.543188e+00 # Ow SPCE
	+ 385 126 7 0.424 -1.773072e+00 -1.107938e+01 6.649818e+00 # Hw SPCE
	+ 386 127 7 0.424 -2.370952e+00 6.339937e+00 -8.430393e+00 # Hw SPCE
	+ 387 127 8 -0.848 -1.530509e+00 6.878325e+00 -8.491990e+00 # Ow SPCE
	+ 388 127 7 0.424 -1.744578e+00 7.792086e+00 -8.837266e+00 # Hw SPCE
	+ 389 128 7 0.424 1.140085e+01 -1.140059e+01 1.139990e+01 # Hw SPCE
	+ 390 128 8 -0.848 1.084014e+01 -1.057258e+01 1.139988e+01 # Ow SPCE
	+ 391 128 7 0.424 9.872586e+00 -1.082525e+01 1.139983e+01 # Hw SPCE
	+ 392 129 7 0.424 3.447798e+00 3.440664e+00 -1.132084e+01 # Hw SPCE
	+ 393 129 8 -0.848 3.036412e+00 4.294712e+00 -1.100247e+01 # Ow SPCE
	+ 394 129 7 0.424 2.123795e+00 4.393292e+00 -1.139922e+01 # Hw SPCE
	+ 395 130 7 0.424 -1.131972e+01 -1.016931e+01 -2.053470e-01 # Hw SPCE
	+ 396 130 8 -0.848 -1.140292e+01 -1.034768e+01 -1.185787e+00 # Ow SPCE
	+ 397 130 7 0.424 -1.119980e+01 -9.511428e+00 -1.695125e+00 # Hw SPCE
	+ 398 131 7 0.424 -8.571475e+00 8.973702e+00 -1.127116e+01 # Hw SPCE
	+ 399 131 8 -0.848 -8.529591e+00 8.190626e+00 -1.065064e+01 # Ow SPCE
	+ 400 131 7 0.424 -8.843154e+00 8.467868e+00 -9.742449e+00 # Hw SPCE
	+ 401 132 7 0.424 -7.354856e+00 1.731842e+00 -9.013785e+00 # Hw SPCE
	+ 402 132 8 -0.848 -8.148780e+00 2.192748e+00 -8.617235e+00 # Ow SPCE
	+ 403 132 7 0.424 -8.929717e+00 1.568145e+00 -8.614230e+00 # Hw SPCE
	+ 404 133 7 0.424 6.318644e+00 -8.508302e+00 5.035879e+00 # Hw SPCE
	+ 405 133 8 -0.848 5.754351e+00 -8.463802e+00 5.860253e+00 # Ow SPCE
	+ 406 133 7 0.424 4.811014e+00 -8.249070e+00 5.607260e+00 # Hw SPCE
	+ 407 134 7 0.424 4.833927e+00 -5.046849e+00 5.577195e+00 # Hw SPCE
	+ 408 134 8 -0.848 4.955537e+00 -4.063687e+00 5.713589e+00 # Ow SPCE
	+ 409 134 7 0.424 4.764954e+00 -3.582396e+00 4.857997e+00 # Hw SPCE
	+ 410 135 7 0.424 1.132612e+01 -1.108282e+01 6.930767e+00 # Hw SPCE
	+ 411 135 8 -0.848 1.139238e+01 -1.140009e+01 7.876786e+00 # Ow SPCE
	+ 412 135 7 0.424 1.048514e+01 -1.138657e+01 8.297193e+00 # Hw SPCE
	+ 413 136 7 0.424 -3.982647e+00 -1.140088e+01 -7.490385e+00 # Hw SPCE
	+ 414 136 8 -0.848 -4.493408e+00 -1.094876e+01 -8.221627e+00 # Ow SPCE
	+ 415 136 7 0.424 -5.445539e+00 -1.125375e+01 -8.200968e+00 # Hw SPCE
	+ 416 137 7 0.424 -3.332489e+00 -8.635742e+00 -1.140209e+01 # Hw SPCE
	+ 417 137 8 -0.848 -2.604033e+00 -9.320730e+00 -1.141402e+01 # Ow SPCE
	+ 418 137 7 0.424 -1.715378e+00 -8.862186e+00 -1.141942e+01 # Hw SPCE
	+ 419 138 7 0.424 -6.970407e+00 1.140411e+01 7.279794e+00 # Hw SPCE
	+ 420 138 8 -0.848 -7.694561e+00 1.101209e+01 6.712413e+00 # Ow SPCE
	+ 421 138 7 0.424 -8.575673e+00 1.140185e+01 6.980222e+00 # Hw SPCE
	+ 422 139 7 0.424 9.908737e+00 7.216077e+00 -7.637308e+00 # Hw SPCE
	+ 423 139 8 -0.848 1.055135e+01 7.980654e+00 -7.687021e+00 # Ow SPCE
	+ 424 139 7 0.424 1.139654e+01 7.737163e+00 -7.211248e+00 # Hw SPCE
	+ 425 140 7 0.424 -8.331791e+00 -1.019230e+01 -7.982181e+00 # Hw SPCE
	+ 426 140 8 -0.848 -8.439124e+00 -1.118592e+01 -8.016768e+00 # Ow SPCE
	+ 427 140 7 0.424 -9.390650e+00 -1.141130e+01 -8.226052e+00 # Hw SPCE
	+ 428 141 7 0.424 -8.546238e+00 -1.140920e+01 2.278304e+00 # Hw SPCE
	+ 429 141 8 -0.848 -9.360980e+00 -1.122084e+01 2.826681e+00 # Ow SPCE
	+ 430 141 7 0.424 -1.017920e+01 -1.140107e+01 2.280753e+00 # Hw SPCE
	+ 431 142 7 0.424 -7.737819e+00 1.139302e+01 3.737247e+00 # Hw SPCE
	+ 432 142 8 -0.848 -8.605399e+00 1.091689e+01 3.593701e+00 # Ow SPCE
	+ 433 142 7 0.424 -9.334726e+00 1.139962e+01 4.078525e+00 # Hw SPCE
	+ 434 143 7 0.424 -9.568661e+00 -1.497916e+00 8.833282e+00 # Hw SPCE
	+ 435 143 8 -0.848 -1.030372e+01 -1.046940e+00 8.327012e+00 # Ow SPCE
	+ 436 143 7 0.424 -1.100856e+01 -7.391940e-01 8.966144e+00 # Hw SPCE
	+ 437 144 7 0.424 -5.365165e+00 3.687853e+00 -7.796412e+00 # Hw SPCE
	+ 438 144 8 -0.848 -4.893599e+00 4.506049e+00 -8.125321e+00 # Ow SPCE
	+ 439 144 7 0.424 -5.554743e+00 5.246925e+00 -8.243603e+00 # Hw SPCE
	+ 440 145 7 0.424 -7.514444e+00 -1.140298e+01 -5.171239e+00 # Hw SPCE
	+ 441 145 8 -0.848 -6.633588e+00 -1.096237e+01 -4.998160e+00 # Ow SPCE
	+ 442 145 7 0.424 -6.188538e+00 -1.140207e+01 -4.218035e+00 # Hw SPCE
	+ 443 146 7 0.424 3.358604e+00 -9.679147e+00 2.795786e+00 # Hw SPCE
	+ 444 146 8 -0.848 3.273815e+00 -1.046969e+01 3.402295e+00 # Ow SPCE
	+ 445 146 7 0.424 3.103298e+00 -1.129086e+01 2.857680e+00 # Hw SPCE
	+ 446 147 7 0.424 -3.615770e+00 5.871663e+00 5.580603e+00 # Hw SPCE
	+ 447 147 8 -0.848 -4.042703e+00 6.504940e+00 6.226117e+00 # Ow SPCE
	+ 448 147 7 0.424 -4.662915e+00 7.115350e+00 5.733434e+00 # Hw SPCE
	+ 449 148 7 0.424 -1.139508e+01 1.085272e+00 -1.834611e+00 # Hw SPCE
	+ 450 148 8 -0.848 -1.130565e+01 2.069912e+00 -1.984569e+00 # Ow SPCE
	+ 451 148 7 0.424 -1.139771e+01 2.268171e+00 -2.960385e+00 # Hw SPCE
	+ 452 149 7 0.424 1.046636e+00 -7.626163e+00 3.510153e+00 # Hw SPCE
	+ 453 149 8 -0.848 1.188830e-01 -7.979151e+00 3.389018e+00 # Ow SPCE
	+ 454 149 7 0.424 -1.122020e-01 -8.578944e+00 4.155078e+00 # Hw SPCE
	+ 455 150 7 0.424 4.369640e-01 -1.044603e+01 1.420943e+00 # Hw SPCE
	+ 456 150 8 -0.848 1.147700e-01 -1.139123e+01 1.368081e+00 # Ow SPCE
	+ 457 150 7 0.424 -8.839710e-01 -1.140067e+01 1.318825e+00 # Hw SPCE
	+ 458 151 7 0.424 -3.374983e+00 5.819060e+00 -1.138932e+01 # Hw SPCE
	+ 459 151 8 -0.848 -2.743912e+00 6.594727e+00 -1.139882e+01 # Ow SPCE
	+ 460 151 7 0.424 -1.802347e+00 6.258216e+00 -1.141347e+01 # Hw SPCE
	+ 461 152 7 0.424 3.216545e+00 8.656630e-01 -3.254260e+00 # Hw SPCE
	+ 462 152 8 -0.848 3.776840e+00 1.066360e+00 -4.057872e+00 # Ow SPCE
	+ 463 152 7 0.424 4.490036e+00 1.722598e+00 -3.811494e+00 # Hw SPCE
	+ 464 153 7 0.424 -9.000061e+00 7.571897e+00 7.566441e+00 # Hw SPCE
	+ 465 153 8 -0.848 -8.025996e+00 7.681574e+00 7.764353e+00 # Ow SPCE
	+ 466 153 7 0.424 -7.631938e+00 6.793528e+00 8.001190e+00 # Hw SPCE
	+ 467 154 7 0.424 -1.140078e+01 -4.716466e+00 5.369717e+00 # Hw SPCE
	+ 468 154 8 -0.848 -1.082647e+01 -3.898272e+00 5.396622e+00 # Ow SPCE
	+ 469 154 7 0.424 -1.140193e+01 -3.091342e+00 5.529710e+00 # Hw SPCE
	+ 470 155 7 0.424 -8.888606e+00 -1.121521e+01 -1.140098e+01 # Hw SPCE
	+ 471 155 8 -0.848 -9.362375e+00 -1.040666e+01 -1.105199e+01 # Ow SPCE
	+ 472 155 7 0.424 -8.917318e+00 -9.582480e+00 -1.140221e+01 # Hw SPCE
	+ 473 156 7 0.424 -7.642900e+00 3.823882e+00 8.427046e+00 # Hw SPCE
	+ 474 156 8 -0.848 -8.638859e+00 3.734186e+00 8.431555e+00 # Ow SPCE
	+ 475 156 7 0.424 -8.887150e+00 2.784784e+00 8.623880e+00 # Hw SPCE
	+ 476 157 7 0.424 5.031678e+00 1.141447e+01 -1.140228e+01 # Hw SPCE
	+ 477 157 8 -0.848 5.848206e+00 1.136582e+01 -1.082703e+01 # Ow SPCE
	+ 478 157 7 0.424 6.664605e+00 1.140133e+01 -1.140343e+01 # Hw SPCE
	+ 479 158 7 0.424 1.122345e+01 8.644385e+00 -3.787149e+00 # Hw SPCE
	+ 480 158 8 -0.848 1.138416e+01 9.585957e+00 -4.083141e+00 # Ow SPCE
	+ 481 158 7 0.424 1.139738e+01 1.018854e+01 -3.285195e+00 # Hw SPCE
	+ 482 159 7 0.424 -6.252389e+00 1.140121e+01 -1.140701e+01 # Hw SPCE
	+ 483 159 8 -0.848 -5.541583e+00 1.082414e+01 -1.100483e+01 # Ow SPCE
	+ 484 159 7 0.424 -4.852454e+00 1.140102e+01 -1.056630e+01 # Hw SPCE
	+ 485 160 7 0.424 7.110045e+00 -1.139027e+01 1.037654e+01 # Hw SPCE
	+ 486 160 8 -0.848 7.122241e+00 -1.123358e+01 9.388967e+00 # Ow SPCE
	+ 487 160 7 0.424 7.484643e+00 -1.032076e+01 9.200758e+00 # Hw SPCE
	+ 488 161 7 0.424 3.957193e+00 -3.206309e+00 8.528674e+00 # Hw SPCE
	+ 489 161 8 -0.848 3.409210e+00 -4.042502e+00 8.506361e+00 # Ow SPCE
	+ 490 161 7 0.424 4.014810e+00 -4.836604e+00 8.454889e+00 # Hw SPCE
	+ 491 162 7 0.424 -5.775870e+00 8.237180e+00 -9.461810e+00 # Hw SPCE
	+ 492 162 8 -0.848 -5.112493e+00 7.948752e+00 -1.015227e+01 # Ow SPCE
	+ 493 162 7 0.424 -5.576779e+00 7.824578e+00 -1.102921e+01 # Hw SPCE
	+ 494 163 7 0.424 -9.913790e-01 -4.829647e+00 -7.409647e+00 # Hw SPCE
	+ 495 163 8 -0.848 -9.405940e-01 -4.214905e+00 -6.622555e+00 # Ow SPCE
	+ 496 163 7 0.424 -1.303784e+00 -4.677910e+00 -5.814026e+00 # Hw SPCE
	+ 497 164 7 0.424 6.366138e+00 -1.140132e+01 5.828508e+00 # Hw SPCE
	+ 498 164 8 -0.848 7.332053e+00 -1.127332e+01 5.603510e+00 # Ow SPCE
	+ 499 164 7 0.424 7.884971e+00 -1.139203e+01 6.428247e+00 # Hw SPCE
	+ 500 165 7 0.424 -6.016757e+00 -1.034832e+01 -1.139724e+01 # Hw SPCE
	+ 501 165 8 -0.848 -5.763151e+00 -1.131539e+01 -1.137603e+01 # Ow SPCE
	+ 502 165 7 0.424 -4.766638e+00 -1.139859e+01 -1.136968e+01 # Hw SPCE
	+ 503 166 7 0.424 1.140025e+01 1.139498e+01 6.303527e+00 # Hw SPCE
	+ 504 166 8 -0.848 1.083798e+01 1.140238e+01 5.476605e+00 # Ow SPCE
	+ 505 166 7 0.424 1.140163e+01 1.115638e+01 4.688072e+00 # Hw SPCE
	+ 506 167 7 0.424 8.599019e+00 -1.900907e+00 8.468675e+00 # Hw SPCE
	+ 507 167 8 -0.848 8.904153e+00 -2.382409e+00 7.647062e+00 # Ow SPCE
	+ 508 167 7 0.424 9.529819e+00 -1.797465e+00 7.130939e+00 # Hw SPCE
	+ 509 168 7 0.424 5.221198e+00 2.837830e+00 -8.851760e-01 # Hw SPCE
	+ 510 168 8 -0.848 4.586799e+00 2.810269e+00 -1.126620e-01 # Ow SPCE
	+ 511 168 7 0.424 3.681704e+00 2.532254e+00 -4.343910e-01 # Hw SPCE
	+ 512 169 7 0.424 8.865917e+00 5.802009e+00 2.930760e+00 # Hw SPCE
	+ 513 169 8 -0.848 8.087886e+00 5.527842e+00 2.365517e+00 # Ow SPCE
	+ 514 169 7 0.424 7.451451e+00 6.294420e+00 2.280035e+00 # Hw SPCE
	+ 515 170 7 0.424 1.135088e+01 -5.955300e+00 -1.138982e+01 # Hw SPCE
	+ 516 170 8 -0.848 1.079587e+01 -5.542174e+00 -1.066781e+01 # Ow SPCE
	+ 517 170 7 0.424 1.139181e+01 -5.070136e+00 -1.001816e+01 # Hw SPCE
	+ 518 171 7 0.424 -3.455235e+00 -3.140007e+00 1.022440e+01 # Hw SPCE
	+ 519 171 8 -0.848 -3.769031e+00 -3.060219e+00 1.117053e+01 # Ow SPCE
	+ 520 171 7 0.424 -4.339801e+00 -3.848611e+00 1.140000e+01 # Hw SPCE
	+ 521 172 7 0.424 1.585583e+00 -7.866962e+00 3.280760e-01 # Hw SPCE
	+ 522 172 8 -0.848 1.931781e+00 -6.935256e+00 4.379450e-01 # Ow SPCE
	+ 523 172 7 0.424 1.178830e+00 -6.327493e+00 6.903090e-01 # Hw SPCE
	+ 524 173 7 0.424 4.138301e+00 -1.139760e+01 7.833338e+00 # Hw SPCE
	+ 525 173 8 -0.848 3.861001e+00 -1.044561e+01 7.963063e+00 # Ow SPCE
	+ 526 173 7 0.424 4.605472e+00 -9.937684e+00 8.396386e+00 # Hw SPCE
	+ 527 174 7 0.424 -1.141196e+01 -9.256675e+00 -7.704892e+00 # Hw SPCE
	+ 528 174 8 -0.848 -1.140605e+01 -8.264904e+00 -7.832783e+00 # Ow SPCE
	+ 529 174 7 0.424 -1.048491e+01 -7.912896e+00 -7.666690e+00 # Hw SPCE
	+ 530 175 7 0.424 5.588896e+00 -8.748168e+00 -6.845700e-01 # Hw SPCE
	+ 531 175 8 -0.848 5.544020e+00 -8.582132e+00 3.005280e-01 # Ow SPCE
	+ 532 175 7 0.424 4.651569e+00 -8.195537e+00 5.330690e-01 # Hw SPCE
	+ 533 176 7 0.424 -4.662564e+00 -5.947765e+00 -1.140516e+01 # Hw SPCE
	+ 534 176 8 -0.848 -5.655382e+00 -6.067194e+00 -1.141221e+01 # Ow SPCE
	+ 535 176 7 0.424 -5.873679e+00 -7.043062e+00 -1.141744e+01 # Hw SPCE
	+ 536 177 7 0.424 7.358300e-01 -1.140485e+01 4.696992e+00 # Hw SPCE
	+ 537 177 8 -0.848 1.016355e+00 -1.097676e+01 5.556087e+00 # Ow SPCE
	+ 538 177 7 0.424 1.862627e+00 -1.140056e+01 5.878912e+00 # Hw SPCE
	+ 539 178 7 0.424 -8.568490e+00 2.727798e+00 5.129882e+00 # Hw SPCE
	+ 540 178 8 -0.848 -8.219544e+00 2.381060e+00 4.259244e+00 # Ow SPCE
	+ 541 178 7 0.424 -8.425088e+00 3.036873e+00 3.532843e+00 # Hw SPCE
	+ 542 179 7 0.424 1.762739e+00 -2.416112e+00 -7.113420e+00 # Hw SPCE
	+ 543 179 8 -0.848 2.350817e+00 -1.721675e+00 -6.698788e+00 # Ow SPCE
	+ 544 179 7 0.424 2.183872e+00 -8.385490e-01 -7.137213e+00 # Hw SPCE
	+ 545 180 7 0.424 -1.010838e+00 -6.318755e+00 5.911107e+00 # Hw SPCE
	+ 546 180 8 -0.848 -1.924348e+00 -6.035597e+00 6.203202e+00 # Ow SPCE
	+ 547 180 7 0.424 -2.005428e+00 -5.041781e+00 6.127333e+00 # Hw SPCE
	+ 548 181 7 0.424 -3.913040e+00 6.499843e+00 -5.862375e+00 # Hw SPCE
	+ 549 181 8 -0.848 -4.618241e+00 6.100495e+00 -5.276532e+00 # Ow SPCE
	+ 550 181 7 0.424 -4.362920e+00 5.163234e+00 -5.039144e+00 # Hw SPCE
	+ 551 182 7 0.424 7.973962e+00 1.101042e+01 9.841172e+00 # Hw SPCE
	+ 552 182 8 -0.848 8.556131e+00 1.141136e+01 1.054851e+01 # Ow SPCE
	+ 553 182 7 0.424 8.404184e+00 1.093525e+01 1.141467e+01 # Hw SPCE
	+ 554 183 7 0.424 8.764931e+00 -6.915650e+00 -1.233228e+00 # Hw SPCE
	+ 555 183 8 -0.848 8.720155e+00 -7.299281e+00 -3.108280e-01 # Ow SPCE
	+ 556 183 7 0.424 8.534136e+00 -8.280249e+00 -3.664940e-01 # Hw SPCE
	+ 557 184 7 0.424 -8.515297e+00 3.739260e+00 -1.140166e+01 # Hw SPCE
	+ 558 184 8 -0.848 -8.617032e+00 4.611323e+00 -1.092296e+01 # Ow SPCE
	+ 559 184 7 0.424 -8.095385e+00 5.317328e+00 -1.140195e+01 # Hw SPCE
	+ 560 185 7 0.424 4.631914e+00 6.555606e+00 -1.609378e+00 # Hw SPCE
	+ 561 185 8 -0.848 4.381165e+00 5.822565e+00 -9.770990e-01 # Ow SPCE
	+ 562 185 7 0.424 3.419889e+00 5.919275e+00 -7.190400e-01 # Hw SPCE
	+ 563 186 7 0.424 -1.137531e+01 6.886543e+00 -1.003874e+01 # Hw SPCE
	+ 564 186 8 -0.848 -1.133380e+01 6.857205e+00 -1.103744e+01 # Ow SPCE
	+ 565 186 7 0.424 -1.140398e+01 7.785977e+00 -1.140139e+01 # Hw SPCE
	+ 566 187 7 0.424 5.397078e+00 -3.322820e-01 -6.306281e+00 # Hw SPCE
	+ 567 187 8 -0.848 6.392593e+00 -4.123670e-01 -6.356637e+00 # Ow SPCE
	+ 568 187 7 0.424 6.643792e+00 -1.371940e+00 -6.483596e+00 # Hw SPCE
	+ 569 188 7 0.424 -1.906920e+00 1.140014e+01 6.125470e-01 # Hw SPCE
	+ 570 188 8 -0.848 -1.312569e+00 1.082867e+01 4.670800e-02 # Ow SPCE
	+ 571 188 7 0.424 -8.423350e-01 1.140027e+01 -6.257110e-01 # Hw SPCE
	+ 572 189 7 0.424 1.120453e+01 5.751523e+00 -4.893910e+00 # Hw SPCE
	+ 573 189 8 -0.848 1.034523e+01 5.760943e+00 -4.382523e+00 # Ow SPCE
	+ 574 189 7 0.424 9.701551e+00 5.119893e+00 -4.800529e+00 # Hw SPCE
	+ 575 190 7 0.424 4.395647e+00 6.858139e+00 1.140148e+01 # Hw SPCE
	+ 576 190 8 -0.848 5.051756e+00 6.103590e+00 1.138822e+01 # Ow SPCE
	+ 577 190 7 0.424 5.053762e+00 5.679513e+00 1.048259e+01 # Hw SPCE
	+ 578 191 7 0.424 1.642084e+00 7.252661e+00 9.873667e+00 # Hw SPCE
	+ 579 191 8 -0.848 1.796679e+00 8.035849e+00 1.047593e+01 # Ow SPCE
	+ 580 191 7 0.424 1.490044e+00 7.810777e+00 1.140076e+01 # Hw SPCE
	+ 581 192 7 0.424 -2.011018e+00 -5.735678e+00 1.134187e+01 # Hw SPCE
	+ 582 192 8 -0.848 -1.368925e+00 -4.969371e+00 1.136402e+01 # Ow SPCE
	+ 583 192 7 0.424 -4.333700e-01 -5.319628e+00 1.140936e+01 # Hw SPCE
	+ 584 193 7 0.424 -1.134397e+01 1.061265e+01 -1.897806e+00 # Hw SPCE
	+ 585 193 8 -0.848 -1.094865e+01 1.140004e+01 -1.424800e+00 # Ow SPCE
	+ 586 193 7 0.424 -9.951869e+00 1.132001e+01 -1.419989e+00 # Hw SPCE
	+ 587 194 7 0.424 -6.339154e+00 -2.365451e+00 -3.497538e+00 # Hw SPCE
	+ 588 194 8 -0.848 -6.288103e+00 -1.491526e+00 -3.014166e+00 # Ow SPCE
	+ 589 194 7 0.424 -5.329507e+00 -1.240558e+00 -2.879595e+00 # Hw SPCE
	+ 590 195 7 0.424 -7.471343e+00 6.280380e-01 -6.149211e+00 # Hw SPCE
	+ 591 195 8 -0.848 -6.667376e+00 1.092400e-01 -5.858547e+00 # Ow SPCE
	+ 592 195 7 0.424 -6.051697e+00 7.079260e-01 -5.346187e+00 # Hw SPCE
	+ 593 196 7 0.424 -8.710057e+00 5.065446e+00 -7.960570e+00 # Hw SPCE
	+ 594 196 8 -0.848 -9.226333e+00 5.870563e+00 -7.668603e+00 # Ow SPCE
	+ 595 196 7 0.424 -1.013277e+01 5.589114e+00 -7.353696e+00 # Hw SPCE
	+ 596 197 7 0.424 2.390407e+00 4.920844e+00 -6.538620e+00 # Hw SPCE
	+ 597 197 8 -0.848 2.931857e+00 4.105600e+00 -6.333169e+00 # Ow SPCE
	+ 598 197 7 0.424 3.725946e+00 4.071221e+00 -6.939996e+00 # Hw SPCE
	+ 599 198 7 0.424 1.327497e+00 1.139336e+01 1.747043e+00 # Hw SPCE
	+ 600 198 8 -0.848 2.296533e+00 1.140027e+01 1.500222e+00 # Ow SPCE
	+ 601 198 7 0.424 2.835421e+00 1.102630e+01 2.255038e+00 # Hw SPCE
	+ 602 199 7 0.424 -2.648663e+00 -3.126922e+00 -9.359531e+00 # Hw SPCE
	+ 603 199 8 -0.848 -3.545872e+00 -3.508676e+00 -9.137540e+00 # Ow SPCE
	+ 604 199 7 0.424 -3.475052e+00 -4.503147e+00 -9.060015e+00 # Hw SPCE
	+ 605 200 7 0.424 6.815447e+00 5.596426e+00 -9.775793e+00 # Hw SPCE
	+ 606 200 8 -0.848 6.367937e+00 4.788717e+00 -1.015964e+01 # Ow SPCE
	+ 607 200 7 0.424 6.076761e+00 4.184782e+00 -9.417701e+00 # Hw SPCE
	+ 608 201 7 0.424 1.002310e+01 3.037034e+00 3.047474e+00 # Hw SPCE
	+ 609 201 8 -0.848 1.050538e+01 3.385523e+00 2.243756e+00 # Ow SPCE
	+ 610 201 7 0.424 1.138738e+01 3.765180e+00 2.522915e+00 # Hw SPCE
	+ 611 202 7 0.424 8.677445e+00 -3.555450e-01 3.921112e+00 # Hw SPCE
	+ 612 202 8 -0.848 9.157334e+00 -1.223151e+00 4.051371e+00 # Ow SPCE
	+ 613 202 7 0.424 8.501613e+00 -1.930307e+00 4.315869e+00 # Hw SPCE
	+ 614 203 7 0.424 -1.140487e+01 -1.504789e+00 -9.585521e+00 # Hw SPCE
	+ 615 203 8 -0.848 -1.098830e+01 -1.029834e+00 -8.810352e+00 # Ow SPCE
	+ 616 203 7 0.424 -1.140384e+01 -1.256940e-01 -8.711037e+00 # Hw SPCE
	+ 617 204 7 0.424 -1.025432e+01 -3.689039e+00 -1.137680e+01 # Hw SPCE
	+ 618 204 8 -0.848 -9.511031e+00 -3.020098e+00 -1.138325e+01 # Ow SPCE
	+ 619 204 7 0.424 -8.632723e+00 -3.497910e+00 -1.139968e+01 # Hw SPCE
	+ 620 205 7 0.424 1.140019e+01 -5.170281e+00 -6.616230e-01 # Hw SPCE
	+ 621 205 8 -0.848 1.138842e+01 -4.615094e+00 1.700180e-01 # Ow SPCE
	+ 622 205 7 0.424 1.140269e+01 -3.645930e+00 -7.598500e-02 # Hw SPCE
	+ 623 206 7 0.424 -1.140159e+01 -2.829726e+00 -4.189282e+00 # Hw SPCE
	+ 624 206 8 -0.848 -1.082634e+01 -2.062642e+00 -3.905264e+00 # Ow SPCE
	+ 625 206 7 0.424 -1.140331e+01 -1.273724e+00 -3.693821e+00 # Hw SPCE
	+ 626 207 7 0.424 7.671247e+00 -1.100066e+01 -5.382459e+00 # Hw SPCE
	+ 627 207 8 -0.848 8.227782e+00 -1.143357e+01 -6.091585e+00 # Ow SPCE
	+ 628 207 7 0.424 8.607160e+00 -1.073052e+01 -6.693075e+00 # Hw SPCE
	+ 629 208 7 0.424 -9.247593e+00 -1.961531e+00 -6.454254e+00 # Hw SPCE
	+ 630 208 8 -0.848 -8.527426e+00 -2.250040e+00 -5.823286e+00 # Ow SPCE
	+ 631 208 7 0.424 -8.180067e+00 -3.145696e+00 -6.101032e+00 # Hw SPCE
	+ 632 209 7 0.424 -9.478863e+00 8.653227e+00 -6.578824e+00 # Hw SPCE
	+ 633 209 8 -0.848 -1.044463e+01 8.430573e+00 -6.445748e+00 # Ow SPCE
	+ 634 209 7 0.424 -1.094590e+01 8.600772e+00 -7.294138e+00 # Hw SPCE
	+ 635 210 7 0.424 -1.152917e+00 5.152930e+00 -4.571284e+00 # Hw SPCE
	+ 636 210 8 -0.848 -5.887440e-01 5.688414e+00 -5.199747e+00 # Ow SPCE
	+ 637 210 7 0.424 -6.335200e-01 5.285284e+00 -6.113793e+00 # Hw SPCE
	+ 638 211 7 0.424 -9.752780e-01 3.175514e+00 -1.881655e+00 # Hw SPCE
	+ 639 211 8 -0.848 -3.577060e-01 2.401495e+00 -2.021293e+00 # Ow SPCE
	+ 640 211 7 0.424 -8.908300e-01 1.586407e+00 -2.248032e+00 # Hw SPCE
	+ 641 212 7 0.424 1.140106e+01 -7.254792e+00 3.595238e+00 # Hw SPCE
	+ 642 212 8 -0.848 1.138644e+01 -7.912485e+00 2.842094e+00 # Ow SPCE
	+ 643 212 7 0.424 1.127576e+01 -7.425020e+00 1.975995e+00 # Hw SPCE
	+ 644 213 7 0.424 -1.138797e+01 3.370290e-01 5.500476e+00 # Hw SPCE
	+ 645 213 8 -0.848 -1.081751e+01 8.974410e-01 6.100904e+00 # Ow SPCE
	+ 646 213 7 0.424 -1.139981e+01 1.401865e+00 6.738463e+00 # Hw SPCE
	+ 647 214 7 0.424 -1.883004e+00 9.774522e+00 -1.140011e+01 # Hw SPCE
	+ 648 214 8 -0.848 -1.971620e+00 1.064043e+01 -1.090781e+01 # Ow SPCE
	+ 649 214 7 0.424 -1.453923e+00 1.135006e+01 -1.138574e+01 # Hw SPCE
	+ 650 215 7 0.424 -5.085153e+00 -8.407180e+00 -5.270378e+00 # Hw SPCE
	+ 651 215 8 -0.848 -4.381948e+00 -9.051436e+00 -5.571106e+00 # Ow SPCE
	+ 652 215 7 0.424 -3.956157e+00 -9.476817e+00 -4.772512e+00 # Hw SPCE
	+ 653 216 7 0.424 9.805796e+00 2.632110e-01 -5.069023e+00 # Hw SPCE
	+ 654 216 8 -0.848 1.040786e+01 7.123290e-01 -4.408862e+00 # Ow SPCE
	+ 655 216 7 0.424 1.134993e+01 4.124760e-01 -4.559138e+00 # Hw SPCE
	+ 656 217 7 0.424 3.499190e+00 -9.958891e+00 -4.370091e+00 # Hw SPCE
	+ 657 217 8 -0.848 2.611516e+00 -1.041914e+01 -4.355745e+00 # Ow SPCE
	+ 658 217 7 0.424 2.748626e+00 -1.140468e+01 -4.256142e+00 # Hw SPCE
	+ 659 218 7 0.424 -7.147617e+00 -8.108595e+00 3.418386e+00 # Hw SPCE
	+ 660 218 8 -0.848 -7.404483e+00 -8.233921e+00 2.460099e+00 # Ow SPCE
	+ 661 218 7 0.424 -8.385759e+00 -8.416643e+00 2.399202e+00 # Hw SPCE
	+ 662 219 7 0.424 1.653782e+00 2.100975e+00 -8.475867e+00 # Hw SPCE
	+ 663 219 8 -0.848 1.233561e+00 2.924180e+00 -8.857636e+00 # Ow SPCE
	+ 664 219 7 0.424 4.712410e-01 3.209370e+00 -8.276658e+00 # Hw SPCE
	+ 665 220 7 0.424 -5.935466e+00 -4.214371e+00 2.167686e+00 # Hw SPCE
	+ 666 220 8 -0.848 -5.283837e+00 -4.956574e+00 2.324254e+00 # Ow SPCE
	+ 667 220 7 0.424 -5.681013e+00 -5.819989e+00 2.013182e+00 # Hw SPCE
	+ 668 221 7 0.424 -8.045415e+00 -1.452049e+00 -9.210184e+00 # Hw SPCE
	+ 669 221 8 -0.848 -7.262771e+00 -1.805556e+00 -8.697835e+00 # Ow SPCE
	+ 670 221 7 0.424 -7.148813e+00 -2.779599e+00 -8.893418e+00 # Hw SPCE
	+ 671 222 7 0.424 -6.149010e+00 3.803785e+00 1.670369e+00 # Hw SPCE
	+ 672 222 8 -0.848 -5.867854e+00 2.892804e+00 1.972137e+00 # Ow SPCE
	+ 673 222 7 0.424 -6.038590e+00 2.232090e+00 1.241175e+00 # Hw SPCE
	+ 674 223 7 0.424 1.981496e+00 -9.826968e+00 -8.427762e+00 # Hw SPCE
	+ 675 223 8 -0.848 1.528408e+00 -9.948408e+00 -7.544607e+00 # Ow SPCE
	+ 676 223 7 0.424 8.044010e-01 -9.265877e+00 -7.444782e+00 # Hw SPCE
	+ 677 224 7 0.424 2.541450e-01 -1.139163e+01 -1.667043e+00 # Hw SPCE
	+ 678 224 8 -0.848 1.139400e-01 -1.073076e+01 -2.404324e+00 # Ow SPCE
	+ 679 224 7 0.424 -1.292100e-02 -9.818586e+00 -2.014641e+00 # Hw SPCE
	+ 680 225 7 0.424 2.818072e+00 -1.630280e-01 1.135497e+01 # Hw SPCE
	+ 681 225 8 -0.848 2.587219e+00 8.088420e-01 1.140162e+01 # Ow SPCE
	+ 682 225 7 0.424 1.627832e+00 9.360000e-01 1.114981e+01 # Hw SPCE
	+ 683 226 7 0.424 -8.000748e+00 -2.261580e-01 6.408360e+00 # Hw SPCE
	+ 684 226 8 -0.848 -7.849976e+00 3.498730e-01 7.211763e+00 # Ow SPCE
	+ 685 226 7 0.424 -7.077734e+00 9.622750e-01 7.042629e+00 # Hw SPCE
	+ 686 227 7 0.424 -8.308426e+00 -3.434536e+00 -1.207571e+00 # Hw SPCE
	+ 687 227 8 -0.848 -8.804348e+00 -3.296958e+00 -2.064971e+00 # Ow SPCE
	+ 688 227 7 0.424 -8.715335e+00 -4.112951e+00 -2.636139e+00 # Hw SPCE
	+ 689 228 7 0.424 -1.475037e+00 -1.089659e+00 -7.493020e+00 # Hw SPCE
	+ 690 228 8 -0.848 -1.079364e+00 -7.754980e-01 -8.356007e+00 # Ow SPCE
	+ 691 228 7 0.424 -1.063658e+00 2.242650e-01 -8.371084e+00 # Hw SPCE
	+ 692 229 7 0.424 -9.975410e+00 -1.140872e+01 5.756530e+00 # Hw SPCE
	+ 693 229 8 -0.848 -1.096689e+01 -1.140871e+01 5.886797e+00 # Ow SPCE
	+ 694 229 7 0.424 -1.141852e+01 -1.125437e+01 5.008045e+00 # Hw SPCE
	+ 695 230 7 0.424 -8.679755e+00 4.940910e-01 -1.140362e+01 # Hw SPCE
	+ 696 230 8 -0.848 -9.536542e+00 -2.158100e-02 -1.140364e+01 # Ow SPCE
	+ 697 230 7 0.424 -1.030830e+01 6.143320e-01 -1.140367e+01 # Hw SPCE
	+ 698 231 7 0.424 -1.119721e+01 -6.536554e+00 -1.140343e+01 # Hw SPCE
	+ 699 231 8 -0.848 -1.140444e+01 -6.841590e+00 -1.047391e+01 # Ow SPCE
	+ 700 231 7 0.424 -1.141243e+01 -6.053451e+00 -9.858461e+00 # Hw SPCE
	+ 701 232 7 0.424 6.822561e+00 5.097034e+00 -3.871112e+00 # Hw SPCE
	+ 702 232 8 -0.848 5.972056e+00 4.689714e+00 -3.538347e+00 # Ow SPCE
	+ 703 232 7 0.424 5.225779e+00 4.919221e+00 -4.163165e+00 # Hw SPCE
	+ 704 233 7 0.424 1.139513e+01 -2.078228e+00 -1.023403e+01 # Hw SPCE
	+ 705 233 8 -0.848 1.078680e+01 -2.299531e+00 -1.099624e+01 # Ow SPCE
	+ 706 233 7 0.424 1.044121e+01 -1.453991e+00 -1.140321e+01 # Hw SPCE
	+ 707 234 7 0.424 7.435297e+00 5.596897e+00 -8.572210e-01 # Hw SPCE
	+ 708 234 8 -0.848 7.630144e+00 4.620774e+00 -7.612010e-01 # Ow SPCE
	+ 709 234 7 0.424 8.619691e+00 4.476587e+00 -7.637170e-01 # Hw SPCE
	+ 710 235 7 0.424 -8.525029e+00 1.136210e+01 1.130281e+01 # Hw SPCE
	+ 711 235 8 -0.848 -8.875944e+00 1.140264e+01 1.036728e+01 # Ow SPCE
	+ 712 235 7 0.424 -8.585654e+00 1.058703e+01 9.866768e+00 # Hw SPCE
	+ 713 236 7 0.424 -1.139956e+01 3.569052e+00 -1.051899e+01 # Hw SPCE
	+ 714 236 8 -0.848 -1.140695e+01 2.888706e+00 -9.786133e+00 # Ow SPCE
	+ 715 236 7 0.424 -1.139912e+01 3.352810e+00 -8.900387e+00 # Hw SPCE
	+ 716 237 7 0.424 -4.833647e+00 -8.879930e-01 7.773738e+00 # Hw SPCE
	+ 717 237 8 -0.848 -5.215014e+00 -1.774173e+00 8.036880e+00 # Ow SPCE
	+ 718 237 7 0.424 -6.052155e+00 -1.633106e+00 8.565363e+00 # Hw SPCE
	+ 719 238 7 0.424 -8.591356e+00 -5.397724e+00 -9.079272e+00 # Hw SPCE
	+ 720 238 8 -0.848 -8.007226e+00 -6.057884e+00 -9.551481e+00 # Ow SPCE
	+ 721 238 7 0.424 -8.511519e+00 -6.910328e+00 -9.689421e+00 # Hw SPCE
	+ 722 239 7 0.424 7.929206e+00 2.361919e+00 -6.104653e+00 # Hw SPCE
	+ 723 239 8 -0.848 7.123853e+00 2.739272e+00 -6.561831e+00 # Ow SPCE
	+ 724 239 7 0.424 6.353951e+00 2.752421e+00 -5.923804e+00 # Hw SPCE
	+ 725 240 7 0.424 5.683737e+00 -1.139606e+01 1.331439e+00 # Hw SPCE
	+ 726 240 8 -0.848 6.591649e+00 -1.138898e+01 1.750540e+00 # Ow SPCE
	+ 727 240 7 0.424 6.510368e+00 -1.114884e+01 2.717869e+00 # Hw SPCE
	+ 728 241 7 0.424 5.523064e+00 3.271186e+00 7.129502e+00 # Hw SPCE
	+ 729 241 8 -0.848 5.618197e+00 2.321380e+00 6.831475e+00 # Ow SPCE
	+ 730 241 7 0.424 4.714257e+00 1.897348e+00 6.775910e+00 # Hw SPCE
	+ 731 242 7 0.424 -6.048632e+00 -1.043369e+01 9.376400e-01 # Hw SPCE
	+ 732 242 8 -0.848 -5.904429e+00 -1.138045e+01 6.498130e-01 # Ow SPCE
	+ 733 242 7 0.424 -5.661160e+00 -1.140064e+01 -3.199360e-01 # Hw SPCE
	+ 734 243 7 0.424 -1.093691e+01 -2.490901e+00 1.140056e+01 # Hw SPCE
	+ 735 243 8 -0.848 -1.140171e+01 -3.376317e+00 1.140003e+01 # Ow SPCE
	+ 736 243 7 0.424 -1.072185e+01 -4.109650e+00 1.139554e+01 # Hw SPCE
	+ 737 244 7 0.424 -7.248700e-01 -1.856490e+00 1.128969e+01 # Hw SPCE
	+ 738 244 8 -0.848 -8.247480e-01 -8.660470e-01 1.138481e+01 # Ow SPCE
	+ 739 244 7 0.424 -1.796110e+00 -6.289300e-01 1.140000e+01 # Hw SPCE
	+ 740 245 7 0.424 1.630825e+00 -1.071310e+01 1.106892e+01 # Hw SPCE
	+ 741 245 8 -0.848 2.314696e+00 -1.140231e+01 1.130833e+01 # Ow SPCE
	+ 742 245 7 0.424 3.137748e+00 -1.126026e+01 1.075841e+01 # Hw SPCE
	+ 743 246 7 0.424 1.140308e+01 7.257690e+00 2.264905e+00 # Hw SPCE
	+ 744 246 8 -0.848 1.113301e+01 8.204569e+00 2.090312e+00 # Ow SPCE
	+ 745 246 7 0.424 1.141275e+01 8.778308e+00 2.860097e+00 # Hw SPCE
	+ 746 247 7 0.424 2.289179e+00 6.703586e+00 6.864875e+00 # Hw SPCE
	+ 747 247 8 -0.848 1.379882e+00 6.751204e+00 6.451460e+00 # Ow SPCE
	+ 748 247 7 0.424 7.965710e-01 7.352558e+00 6.997464e+00 # Hw SPCE
	+ 749 248 7 0.424 8.661101e+00 -9.112223e+00 -3.273145e+00 # Hw SPCE
	+ 750 248 8 -0.848 8.953095e+00 -8.482397e+00 -3.992908e+00 # Ow SPCE
	+ 751 248 7 0.424 9.661501e+00 -8.917080e+00 -4.548976e+00 # Hw SPCE
	+ 752 249 7 0.424 5.426874e+00 -1.102154e+00 -1.121024e+01 # Hw SPCE
	+ 753 249 8 -0.848 4.464239e+00 -1.355972e+00 -1.130464e+01 # Ow SPCE
	+ 754 249 7 0.424 4.389825e+00 -2.347561e+00 -1.141053e+01 # Hw SPCE
	+ 755 250 7 0.424 1.043323e+01 -5.342604e+00 7.966823e+00 # Hw SPCE
	+ 756 250 8 -0.848 1.117958e+01 -4.930067e+00 7.444542e+00 # Ow SPCE
	+ 757 250 7 0.424 1.140126e+01 -4.034571e+00 7.830473e+00 # Hw SPCE
	+ 758 251 7 0.424 -4.827037e+00 -2.525252e+00 -6.539024e+00 # Hw SPCE
	+ 759 251 8 -0.848 -5.101215e+00 -3.350505e+00 -6.045280e+00 # Ow SPCE
	+ 760 251 7 0.424 -4.466667e+00 -4.093197e+00 -6.259187e+00 # Hw SPCE
	+ 761 252 7 0.424 4.193793e+00 1.140261e+01 -1.187685e+00 # Hw SPCE
	+ 762 252 8 -0.848 4.810347e+00 1.100314e+01 -1.866128e+00 # Ow SPCE
	+ 763 252 7 0.424 5.725200e+00 1.139119e+01 -1.754509e+00 # Hw SPCE
	+ 764 253 7 0.424 8.932037e+00 -4.806532e+00 1.880065e+00 # Hw SPCE
	+ 765 253 8 -0.848 8.383239e+00 -3.981983e+00 1.742439e+00 # Ow SPCE
	+ 766 253 7 0.424 8.988080e+00 -3.192172e+00 1.640635e+00 # Hw SPCE
	+ 767 254 7 0.424 7.854156e+00 -3.136794e+00 -1.136673e+01 # Hw SPCE
	+ 768 254 8 -0.848 7.327773e+00 -3.987024e+00 -1.137227e+01 # Ow SPCE
	+ 769 254 7 0.424 7.952025e+00 -4.765072e+00 -1.144263e+01 # Hw SPCE
	+ 770 255 7 0.424 -7.418407e+00 5.613226e+00 5.066635e+00 # Hw SPCE
	+ 771 255 8 -0.848 -6.635481e+00 5.010818e+00 4.911292e+00 # Ow SPCE
	+ 772 255 7 0.424 -6.335725e+00 4.622400e+00 5.782658e+00 # Hw SPCE
	+ 773 256 7 0.424 5.440648e+00 1.140137e+01 1.139892e+01 # Hw SPCE
	+ 774 256 8 -0.848 4.450316e+00 1.128238e+01 1.132762e+01 # Ow SPCE
	+ 775 256 7 0.424 4.225039e+00 1.031100e+01 1.140293e+01 # Hw SPCE
	+ 776 257 7 0.424 -4.792862e+00 4.593260e-01 1.045338e+01 # Hw SPCE
	+ 777 257 8 -0.848 -5.023943e+00 1.824520e-01 1.138609e+01 # Ow SPCE
	+ 778 257 7 0.424 -5.591795e+00 -6.402180e-01 1.135855e+01 # Hw SPCE
	+ 779 258 7 0.424 6.410074e+00 -5.199087e+00 -6.571951e+00 # Hw SPCE
	+ 780 258 8 -0.848 5.619528e+00 -4.655607e+00 -6.289695e+00 # Ow SPCE
	+ 781 258 7 0.424 4.865246e+00 -5.265602e+00 -6.046870e+00 # Hw SPCE
	+ 782 259 7 0.424 -6.901040e-01 6.196203e+00 -1.235451e+00 # Hw SPCE
	+ 783 259 8 -0.848 -2.455600e-02 6.115239e+00 -4.935000e-01 # Ow SPCE
	+ 784 259 7 0.424 -3.825080e-01 6.563286e+00 3.257220e-01 # Hw SPCE
	+ 785 260 7 0.424 -5.240525e+00 3.394820e-01 4.185936e+00 # Hw SPCE
	+ 786 260 8 -0.848 -6.139458e+00 1.891700e-02 3.887342e+00 # Ow SPCE
	+ 787 260 7 0.424 -6.028475e+00 -7.740040e-01 3.288210e+00 # Hw SPCE
	+ 788 261 7 0.424 -3.467180e+00 -2.083763e+00 1.755427e+00 # Hw SPCE
	+ 789 261 8 -0.848 -3.041511e+00 -1.190426e+00 1.899495e+00 # Ow SPCE
	+ 790 261 7 0.424 -2.188862e+00 -1.305780e+00 2.409085e+00 # Hw SPCE
	+ 791 262 7 0.424 1.057664e+01 -1.041172e+01 8.460650e-01 # Hw SPCE
	+ 792 262 8 -0.848 1.014518e+01 -1.131375e+01 8.600240e-01 # Ow SPCE
	+ 793 262 7 0.424 9.262750e+00 -1.126843e+01 3.917610e-01 # Hw SPCE
	+ 794 263 7 0.424 -1.713768e+00 -5.104710e+00 -1.141219e+01 # Hw SPCE
	+ 795 263 8 -0.848 -7.870310e-01 -5.239178e+00 -1.106137e+01 # Ow SPCE
	+ 796 263 7 0.424 -4.550090e-01 -6.142064e+00 -1.133442e+01 # Hw SPCE
	+ 797 264 7 0.424 3.730852e+00 -5.732898e+00 -2.926063e+00 # Hw SPCE
	+ 798 264 8 -0.848 3.295772e+00 -6.172343e+00 -2.140191e+00 # Ow SPCE
	+ 799 264 7 0.424 3.390275e+00 -7.164768e+00 -2.218685e+00 # Hw SPCE
	+ 800 265 7 0.424 8.308976e+00 7.772645e+00 -2.994055e+00 # Hw SPCE
	+ 801 265 8 -0.848 7.362642e+00 8.070736e+00 -3.118934e+00 # Ow SPCE
	+ 802 265 7 0.424 6.973175e+00 8.323512e+00 -2.233260e+00 # Hw SPCE
	+ 803 266 7 0.424 4.741161e+00 -8.487520e+00 -6.665563e+00 # Hw SPCE
	+ 804 266 8 -0.848 5.661829e+00 -8.099885e+00 -6.619629e+00 # Ow SPCE
	+ 805 266 7 0.424 6.328762e+00 -8.791066e+00 -6.897960e+00 # Hw SPCE
	+ 806 267 7 0.424 1.139715e+01 -3.382200e-02 8.768628e+00 # Hw SPCE
	+ 807 267 8 -0.848 1.131997e+01 -5.352450e-01 9.630382e+00 # Ow SPCE
	+ 808 267 7 0.424 1.140552e+01 -1.515883e+00 9.454230e+00 # Hw SPCE
	+ 809 268 7 0.424 3.899079e+00 6.639875e+00 -8.479916e+00 # Hw SPCE
	+ 810 268 8 -0.848 3.260633e+00 7.402130e+00 -8.373360e+00 # Ow SPCE
	+ 811 268 7 0.424 3.770784e+00 8.261373e+00 -8.335317e+00 # Hw SPCE
	+ 812 269 7 0.424 1.121301e+01 -7.736022e+00 1.049824e+01 # Hw SPCE
	+ 813 269 8 -0.848 1.140066e+01 -7.720531e+00 9.516129e+00 # Ow SPCE
	+ 814 269 7 0.424 1.137360e+01 -8.653373e+00 9.156861e+00 # Hw SPCE
	+ 815 270 7 0.424 1.139911e+01 8.419981e+00 5.917345e+00 # Hw SPCE
	+ 816 270 8 -0.848 1.140146e+01 7.428326e+00 6.046243e+00 # Ow SPCE
	+ 817 270 7 0.424 1.102421e+01 6.985583e+00 5.232817e+00 # Hw SPCE
	+ 818 271 7 0.424 3.537685e+00 -7.395864e+00 9.979270e+00 # Hw SPCE
	+ 819 271 8 -0.848 3.401061e+00 -8.215064e+00 1.053627e+01 # Ow SPCE
	+ 820 271 7 0.424 2.965932e+00 -7.961887e+00 1.140031e+01 # Hw SPCE
	+ 821 272 7 0.424 -4.714696e+00 1.522778e+00 -1.786258e+00 # Hw SPCE
	+ 822 272 8 -0.848 -3.978060e+00 1.382167e+00 -1.124748e+00 # Ow SPCE
	+ 823 272 7 0.424 -4.064275e+00 4.726090e-01 -7.182120e-01 # Hw SPCE
	+ 824 273 7 0.424 4.764277e+00 7.500250e+00 1.712658e+00 # Hw SPCE
	+ 825 273 8 -0.848 3.793898e+00 7.703178e+00 1.843751e+00 # Ow SPCE
	+ 826 273 7 0.424 3.314200e+00 6.871391e+00 2.123072e+00 # Hw SPCE
	+ 827 274 7 0.424 1.672581e+00 -4.870612e+00 4.517367e+00 # Hw SPCE
	+ 828 274 8 -0.848 1.322657e+00 -4.133127e+00 5.095007e+00 # Ow SPCE
	+ 829 274 7 0.424 1.761886e+00 -4.175632e+00 5.992376e+00 # Hw SPCE
	+ 830 275 7 0.424 -2.749099e+00 -1.125783e+01 -1.025336e+00 # Hw SPCE
	+ 831 275 8 -0.848 -3.046347e+00 -1.076287e+01 -1.841829e+00 # Ow SPCE
	+ 832 275 7 0.424 -3.476815e+00 -1.140100e+01 -2.480175e+00 # Hw SPCE
	+ 833 276 7 0.424 -1.862940e+00 6.930635e+00 1.140265e+01 # Hw SPCE
	+ 834 276 8 -0.848 -1.861225e+00 7.909974e+00 1.120044e+01 # Ow SPCE
	+ 835 276 7 0.424 -1.368361e+00 8.072976e+00 1.034573e+01 # Hw SPCE
	+ 836 277 7 0.424 3.838370e-01 -2.205209e+00 -1.140139e+01 # Hw SPCE
	+ 837 277 8 -0.848 4.148680e-01 -2.364229e+00 -1.041461e+01 # Ow SPCE
	+ 838 277 7 0.424 1.293546e+00 -2.051318e+00 -1.005404e+01 # Hw SPCE
	+ 839 278 7 0.424 4.708055e+00 -1.107771e+01 -8.416902e+00 # Hw SPCE
	+ 840 278 8 -0.848 4.922665e+00 -1.137479e+01 -7.486481e+00 # Ow SPCE
	+ 841 278 7 0.424 4.083806e+00 -1.139970e+01 -6.942704e+00 # Hw SPCE
	+ 842 279 7 0.424 7.610176e+00 4.216351e+00 5.193014e+00 # Hw SPCE
	+ 843 279 8 -0.848 8.499589e+00 4.321884e+00 5.637769e+00 # Ow SPCE
	+ 844 279 7 0.424 8.641123e+00 5.282680e+00 5.876180e+00 # Hw SPCE
	+ 845 280 7 0.424 6.588021e+00 2.929957e+00 2.349317e+00 # Hw SPCE
	+ 846 280 8 -0.848 7.113261e+00 2.309168e+00 2.931334e+00 # Ow SPCE
	+ 847 280 7 0.424 6.496019e+00 1.846891e+00 3.567976e+00 # Hw SPCE
	+ 848 281 7 0.424 3.534609e+00 -4.761906e+00 1.141501e+01 # Hw SPCE
	+ 849 281 8 -0.848 2.586498e+00 -4.445745e+00 1.138144e+01 # Ow SPCE
	+ 850 281 7 0.424 2.569274e+00 -3.446349e+00 1.135126e+01 # Hw SPCE
	+ 851 282 7 0.424 -5.054462e+00 -3.248816e+00 5.206651e+00 # Hw SPCE
	+ 852 282 8 -0.848 -4.125962e+00 -3.326612e+00 4.843561e+00 # Ow SPCE
	+ 853 282 7 0.424 -3.645461e+00 -2.458538e+00 4.968321e+00 # Hw SPCE
	+ 854 283 7 0.424 1.143637e+01 -8.271968e+00 -1.124978e+00 # Hw SPCE
	+ 855 283 8 -0.848 1.132836e+01 -8.383929e+00 -2.112804e+00 # Ow SPCE
	+ 856 283 7 0.424 1.139400e+01 -7.491196e+00 -2.558584e+00 # Hw SPCE
	+ 857 284 7 0.424 -1.140662e+01 -3.834607e+00 8.436000e+00 # Hw SPCE
	+ 858 284 8 -0.848 -1.082678e+01 -4.649259e+00 8.447637e+00 # Ow SPCE
	+ 859 284 7 0.424 -1.140085e+01 -5.466216e+00 8.502655e+00 # Hw SPCE
	+ 860 285 7 0.424 -4.957126e+00 -4.890335e+00 7.839485e+00 # Hw SPCE
	+ 861 285 8 -0.848 -5.591981e+00 -5.587103e+00 8.173359e+00 # Ow SPCE
	+ 862 285 7 0.424 -6.026115e+00 -5.266511e+00 9.015230e+00 # Hw SPCE
	+ 863 286 7 0.424 -3.210296e+00 -1.102958e+01 1.138664e+01 # Hw SPCE
	+ 864 286 8 -0.848 -2.282787e+00 -1.140251e+01 1.141200e+01 # Ow SPCE
	+ 865 286 7 0.424 -1.897747e+00 -1.140142e+01 1.048910e+01 # Hw SPCE
	+ 866 287 7 0.424 -2.335420e+00 -9.386650e-01 -1.138731e+01 # Hw SPCE
	+ 867 287 8 -0.848 -2.952933e+00 -1.521880e-01 -1.139878e+01 # Ow SPCE
	+ 868 287 7 0.424 -2.417201e+00 6.921860e-01 -1.140350e+01 # Hw SPCE
	+ 869 288 7 0.424 -4.754293e+00 2.683467e+00 8.419142e+00 # Hw SPCE
	+ 870 288 8 -0.848 -4.659221e+00 3.647833e+00 8.172241e+00 # Ow SPCE
	+ 871 288 7 0.424 -3.980844e+00 4.078908e+00 8.767202e+00 # Hw SPCE
	+ 872 289 7 0.424 -3.390273e+00 -6.319922e+00 -3.157590e+00 # Hw SPCE
	+ 873 289 8 -0.848 -3.810022e+00 -5.627264e+00 -3.744136e+00 # Ow SPCE
	+ 874 289 7 0.424 -4.792387e+00 -5.800639e+00 -3.814133e+00 # Hw SPCE
	+ 875 290 7 0.424 -1.048564e+01 7.396450e-01 -5.837584e+00 # Hw SPCE
	+ 876 290 8 -0.848 -1.139822e+01 1.145721e+00 -5.789679e+00 # Ow SPCE
	+ 877 290 7 0.424 -1.137760e+01 2.060483e+00 -6.193146e+00 # Hw SPCE
	+ 878 291 7 0.424 1.140006e+01 4.886800e-02 5.684340e+00 # Hw SPCE
	+ 879 291 8 -0.848 1.127965e+01 7.213160e-01 4.954055e+00 # Ow SPCE
	+ 880 291 7 0.424 1.139588e+01 1.642122e+00 5.326355e+00 # Hw SPCE
	+ 881 292 7 0.424 7.693375e+00 -8.291726e+00 1.140009e+01 # Hw SPCE
	+ 882 292 8 -0.848 6.694755e+00 -8.239204e+00 1.140007e+01 # Ow SPCE
	+ 883 292 7 0.424 6.411420e+00 -7.280183e+00 1.140005e+01 # Hw SPCE
	+ 884 293 7 0.424 6.850360e+00 1.140645e+01 3.955226e+00 # Hw SPCE
	+ 885 293 8 -0.848 6.045836e+00 1.081836e+01 4.038271e+00 # Ow SPCE
	+ 886 293 7 0.424 5.219635e+00 1.138174e+01 4.037380e+00 # Hw SPCE
	+ 887 294 7 0.424 1.431440e+00 -6.105767e+00 -8.635102e+00 # Hw SPCE
	+ 888 294 8 -0.848 2.375797e+00 -5.834873e+00 -8.448535e+00 # Ow SPCE
	+ 889 294 7 0.424 2.814841e+00 -6.528391e+00 -7.877332e+00 # Hw SPCE
	+ 890 295 7 0.424 -5.738658e+00 -8.940900e+00 6.508251e+00 # Hw SPCE
	+ 891 295 8 -0.848 -5.493203e+00 -9.743480e+00 7.051957e+00 # Ow SPCE
	+ 892 295 7 0.424 -4.599226e+00 -1.008328e+01 6.759823e+00 # Hw SPCE
	+ 893 296 7 0.424 -2.955721e+00 2.740070e+00 1.124832e+01 # Hw SPCE
	+ 894 296 8 -0.848 -2.012948e+00 3.036792e+00 1.140042e+01 # Ow SPCE
	+ 895 296 7 0.424 -1.887656e+00 3.954838e+00 1.102426e+01 # Hw SPCE
	+ 896 297 7 0.424 -1.047357e+01 -1.100750e+01 -5.458060e+00 # Hw SPCE
	+ 897 297 8 -0.848 -1.131423e+01 -1.129778e+01 -5.000863e+00 # Ow SPCE
	+ 898 297 7 0.424 -1.114162e+01 -1.140349e+01 -4.021561e+00 # Hw SPCE
	+ 899 298 7 0.424 -1.006179e+01 -4.022479e+00 2.059204e+00 # Hw SPCE
	+ 900 298 8 -0.848 -9.079895e+00 -4.091704e+00 2.235555e+00 # Ow SPCE
	+ 901 298 7 0.424 -8.864435e+00 -5.010915e+00 2.565143e+00 # Hw SPCE
	+ 902 299 7 0.424 -2.699562e+00 1.676409e+00 5.842658e+00 # Hw SPCE
	+ 903 299 8 -0.848 -2.898233e+00 2.651788e+00 5.938387e+00 # Ow SPCE
	+ 904 299 7 0.424 -3.716761e+00 2.878593e+00 5.410588e+00 # Hw SPCE
	+ 905 300 7 0.424 1.092921e+01 -8.738343e+00 -7.261444e+00 # Hw SPCE
	+ 906 300 8 -0.848 1.146488e+01 -7.980917e+00 -7.634750e+00 # Ow SPCE
	+ 907 300 7 0.424 1.094234e+01 -7.527017e+00 -8.356497e+00 # Hw SPCE
	+ 908 301 7 0.424 8.773770e+00 9.233553e+00 4.715591e+00 # Hw SPCE
	+ 909 301 8 -0.848 8.199146e+00 8.729215e+00 4.071038e+00 # Ow SPCE
	+ 910 301 7 0.424 8.434870e+00 8.994559e+00 3.136144e+00 # Hw SPCE
	+ 911 302 7 0.424 1.138245e+01 -3.167450e+00 4.848743e+00 # Hw SPCE
	+ 912 302 8 -0.848 1.112542e+01 -4.005603e+00 4.367665e+00 # Ow SPCE
	+ 913 302 7 0.424 1.138521e+01 -3.930365e+00 3.404936e+00 # Hw SPCE
	+ 914 303 7 0.424 1.608743e+00 4.432890e+00 1.746011e+00 # Hw SPCE
	+ 915 303 8 -0.848 7.541940e-01 3.919953e+00 1.664514e+00 # Ow SPCE
	+ 916 303 7 0.424 7.928670e-01 3.334354e+00 8.548370e-01 # Hw SPCE
	+ 917 304 7 0.424 -8.774607e+00 1.416540e-01 -3.402046e+00 # Hw SPCE
	+ 918 304 8 -0.848 -8.647904e+00 1.131868e+00 -3.343548e+00 # Ow SPCE
	+ 919 304 7 0.424 -7.749243e+00 1.330378e+00 -2.952393e+00 # Hw SPCE
	+ 920 305 7 0.424 -7.317969e+00 4.735334e+00 -5.325045e+00 # Hw SPCE
	+ 921 305 8 -0.848 -7.610054e+00 3.779982e+00 -5.280438e+00 # Ow SPCE
	+ 922 305 7 0.424 -8.606580e+00 3.739154e+00 -5.207859e+00 # Hw SPCE
	+ 923 306 7 0.424 -8.072209e+00 -8.722098e+00 -3.617202e+00 # Hw SPCE
	+ 924 306 8 -0.848 -8.314055e+00 -7.752236e+00 -3.587543e+00 # Ow SPCE
	+ 925 306 7 0.424 -7.491741e+00 -7.208659e+00 -3.419251e+00 # Hw SPCE
	+ 926 307 7 0.424 1.010206e+00 7.118780e+00 -1.082385e+01 # Hw SPCE
	+ 927 307 8 -0.848 9.341820e-01 8.028830e+00 -1.123131e+01 # Ow SPCE
	+ 928 307 7 0.424 1.848912e+00 8.395227e+00 -1.140167e+01 # Hw SPCE
	+ 929 308 7 0.424 7.426990e+00 5.477848e+00 8.612493e+00 # Hw SPCE
	+ 930 308 8 -0.848 7.617070e+00 4.530299e+00 8.869437e+00 # Ow SPCE
	+ 931 308 7 0.424 8.585985e+00 4.332581e+00 8.720742e+00 # Hw SPCE
	+ 932 309 7 0.424 -1.379617e+00 8.376476e+00 -3.754854e+00 # Hw SPCE
	+ 933 309 8 -0.848 -5.219460e-01 8.630737e+00 -3.307917e+00 # Ow SPCE
	+ 934 309 7 0.424 -7.140540e-01 8.972790e+00 -2.388084e+00 # Hw SPCE
	+ 935 310 7 0.424 4.311280e+00 1.129372e+01 -7.821470e+00 # Hw SPCE
	+ 936 310 8 -0.848 5.304060e+00 1.140013e+01 -7.876812e+00 # Ow SPCE
	+ 937 310 7 0.424 5.731799e+00 1.049983e+01 -7.957473e+00 # Hw SPCE
	+ 938 311 7 0.424 9.454359e+00 -6.328562e+00 -6.049946e+00 # Hw SPCE
	+ 939 311 8 -0.848 1.030003e+01 -5.809344e+00 -5.926454e+00 # Ow SPCE
	+ 940 311 7 0.424 1.087442e+01 -6.264715e+00 -5.246226e+00 # Hw SPCE
	+ 941 312 7 0.424 6.183776e+00 -5.373044e+00 -7.441550e-01 # Hw SPCE
	+ 942 312 8 -0.848 6.846197e+00 -4.637869e+00 -8.880870e-01 # Ow SPCE
	+ 943 312 7 0.424 6.361625e+00 -3.771441e+00 -1.008468e+00 # Hw SPCE
	+ 944 313 7 0.424 -9.850761e+00 -1.399569e+00 3.597855e+00 # Hw SPCE
	+ 945 313 8 -0.848 -9.034599e+00 -1.084468e+00 3.113510e+00 # Ow SPCE
	+ 946 313 7 0.424 -9.138658e+00 -1.180030e-01 2.878742e+00 # Hw SPCE
	+ 947 314 7 0.424 7.683187e+00 8.023653e+00 1.137583e+01 # Hw SPCE
	+ 948 314 8 -0.848 6.914532e+00 8.392697e+00 1.085335e+01 # Ow SPCE
	+ 949 314 7 0.424 7.028280e+00 8.164006e+00 9.886524e+00 # Hw SPCE
	+ 950 315 7 0.424 6.912320e+00 7.852289e+00 6.695428e+00 # Hw SPCE
	+ 951 315 8 -0.848 6.198144e+00 7.187200e+00 6.477234e+00 # Ow SPCE
	+ 952 315 7 0.424 6.209123e+00 6.996267e+00 5.495693e+00 # Hw SPCE
	+ 953 316 7 0.424 -5.475105e+00 -9.029975e+00 -2.148667e+00 # Hw SPCE
	+ 954 316 8 -0.848 -5.237358e+00 -8.172905e+00 -1.691603e+00 # Ow SPCE
	+ 955 316 7 0.424 -4.773004e+00 -8.372918e+00 -8.288350e-01 # Hw SPCE
	+ 956 317 7 0.424 -5.584788e+00 -4.688362e+00 -1.143711e+00 # Hw SPCE
	+ 957 317 8 -0.848 -4.610820e+00 -4.648094e+00 -9.206300e-01 # Ow SPCE
	+ 958 317 7 0.424 -4.311866e+00 -3.693973e+00 -9.039530e-01 # Hw SPCE
	+ 959 318 7 0.424 4.238995e+00 6.249600e-01 -9.064319e+00 # Hw SPCE
	+ 960 318 8 -0.848 4.832481e+00 1.424594e+00 -8.972890e+00 # Ow SPCE
	+ 961 318 7 0.424 5.784171e+00 1.126610e+00 -8.898781e+00 # Hw SPCE
	+ 962 319 7 0.424 5.067138e+00 -7.631930e+00 -9.522211e+00 # Hw SPCE
	+ 963 319 8 -0.848 5.102639e+00 -6.725575e+00 -9.943233e+00 # Ow SPCE
	+ 964 319 7 0.424 5.428211e+00 -6.059052e+00 -9.272598e+00 # Hw SPCE
	+ 965 320 7 0.424 3.411368e+00 -5.771390e-01 5.520753e+00 # Hw SPCE
	+ 966 320 8 -0.848 2.640116e+00 -1.209424e+00 5.594146e+00 # Ow SPCE
	+ 967 320 7 0.424 1.798943e+00 -7.421160e-01 5.322023e+00 # Hw SPCE
	+ 968 321 7 0.424 2.692476e+00 8.805874e+00 -1.192345e+00 # Hw SPCE
	+ 969 321 8 -0.848 1.816216e+00 8.454750e+00 -8.623750e-01 # Ow SPCE
	+ 970 321 7 0.424 1.415891e+00 9.108234e+00 -2.199590e-01 # Hw SPCE
	+ 971 322 7 0.424 -6.839938e+00 -5.915797e+00 -6.046419e+00 # Hw SPCE
	+ 972 322 8 -0.848 -7.775089e+00 -6.166105e+00 -6.297096e+00 # Ow SPCE
	+ 973 322 7 0.424 -7.791139e+00 -7.111374e+00 -6.622992e+00 # Hw SPCE
	+ 974 323 7 0.424 -7.850996e+00 4.856511e+00 -2.375345e+00 # Hw SPCE
	+ 975 323 8 -0.848 -7.022589e+00 4.301005e+00 -2.303541e+00 # Ow SPCE
	+ 976 323 7 0.424 -6.970325e+00 3.896973e+00 -1.390291e+00 # Hw SPCE
	+ 977 324 7 0.424 -4.995510e-01 9.031173e+00 2.309447e+00 # Hw SPCE
	+ 978 324 8 -0.848 2.574150e-01 8.856996e+00 2.939261e+00 # Ow SPCE
	+ 979 324 7 0.424 3.257380e-01 7.874892e+00 3.114766e+00 # Hw SPCE
	+ 980 325 7 0.424 -5.704083e+00 -6.190855e+00 5.216556e+00 # Hw SPCE
	+ 981 325 8 -0.848 -4.732007e+00 -6.425448e+00 5.222492e+00 # Ow SPCE
	+ 982 325 7 0.424 -4.541496e+00 -7.075459e+00 4.486836e+00 # Hw SPCE
	+ 983 326 7 0.424 1.432295e+00 1.140161e+01 1.130171e+01 # Hw SPCE
	+ 984 326 8 -0.848 4.351620e-01 1.139119e+01 1.122677e+01 # Ow SPCE
	+ 985 326 7 0.424 9.722500e-02 1.046687e+01 1.140407e+01 # Hw SPCE
	+ 986 327 7 0.424 -6.409939e+00 2.841223e+00 1.129545e+01 # Hw SPCE
	+ 987 327 8 -0.848 -6.908388e+00 3.702576e+00 1.139353e+01 # Ow SPCE
	+ 988 327 7 0.424 -7.891500e+00 3.519739e+00 1.140137e+01 # Hw SPCE
	+ 989 328 7 0.424 -9.549911e+00 2.775207e+00 3.432940e-01 # Hw SPCE
	+ 990 328 8 -0.848 -9.917439e+00 1.904378e+00 6.697590e-01 # Ow SPCE
	+ 991 328 7 0.424 -1.079249e+01 2.062443e+00 1.127244e+00 # Hw SPCE
	+ 992 329 7 0.424 9.125509e+00 -1.558619e+00 1.140124e+01 # Hw SPCE
	+ 993 329 8 -0.848 8.475417e+00 -7.987630e-01 1.140157e+01 # Ow SPCE
	+ 994 329 7 0.424 8.975136e+00 6.742300e-02 1.139996e+01 # Hw SPCE
	+ 995 330 7 0.424 1.140683e+01 5.096285e+00 8.069098e+00 # Hw SPCE
	+ 996 330 8 -0.848 1.137155e+01 4.210612e+00 7.606131e+00 # Ow SPCE
	+ 997 330 7 0.424 1.139878e+01 4.350576e+00 6.616349e+00 # Hw SPCE
	+ 998 331 7 0.424 -1.140536e+01 4.272576e+00 1.138480e+01 # Hw SPCE
	+ 999 331 8 -0.848 -1.083400e+01 3.661020e+00 1.083750e+01 # Ow SPCE
	+ 1000 331 7 0.424 -1.141055e+01 3.142261e+00 1.020625e+01 # Hw SPCE
	+ 1001 332 7 0.424 2.138866e+00 -4.636245e+00 -1.134554e+01 # Hw SPCE
	+ 1002 332 8 -0.848 2.899515e+00 -5.283435e+00 -1.139612e+01 # Ow SPCE
	+ 1003 332 7 0.424 2.541857e+00 -6.216999e+00 -1.141930e+01 # Hw SPCE
	+ 1004 333 7 0.424 -7.976182e+00 -3.504389e+00 7.225288e+00 # Hw SPCE
	+ 1005 333 8 -0.848 -8.007417e+00 -3.319096e+00 6.243101e+00 # Ow SPCE
	+ 1006 333 7 0.424 -7.858561e+00 -4.169558e+00 5.738566e+00 # Hw SPCE
	+ 1007 334 7 0.424 -1.140111e+01 -8.668803e+00 1.112555e+01 # Hw SPCE
	+ 1008 334 8 -0.848 -1.079858e+01 -7.881809e+00 1.125818e+01 # Ow SPCE
	+ 1009 334 7 0.424 -1.133939e+01 -7.040898e+00 1.123842e+01 # Hw SPCE
	+ 1010 335 7 0.424 1.140572e+01 1.093268e+01 9.743255e+00 # Hw SPCE
	+ 1011 335 8 -0.848 1.139217e+01 1.033496e+01 1.054484e+01 # Ow SPCE
	+ 1012 335 7 0.424 1.140346e+01 1.089131e+01 1.137571e+01 # Hw SPCE
	+ 1013 336 7 0.424 5.727271e+00 -3.044354e+00 -8.817674e+00 # Hw SPCE
	+ 1014 336 8 -0.848 4.846823e+00 -2.722241e+00 -8.469744e+00 # Ow SPCE
	+ 1015 336 7 0.424 4.151545e+00 -3.424975e+00 -8.620587e+00 # Hw SPCE
	+ 1016 337 7 0.424 -4.494529e+00 -6.745850e-01 -8.878733e+00 # Hw SPCE
	+ 1017 337 8 -0.848 -4.762830e+00 2.659450e-01 -8.670364e+00 # Ow SPCE
	+ 1018 337 7 0.424 -4.311740e+00 5.625280e-01 -7.828607e+00 # Hw SPCE
	+ 1019 338 7 0.424 1.109452e+01 -1.143153e+01 -1.057877e+01 # Hw SPCE
	+ 1020 338 8 -0.848 1.144152e+01 -1.101840e+01 -1.142074e+01 # Ow SPCE
	+ 1021 338 7 0.424 1.128000e+01 -1.003177e+01 -1.139907e+01 # Hw SPCE
	+ 1022 339 7 0.424 -5.939133e+00 -7.100578e+00 1.138740e+01 # Hw SPCE
	+ 1023 339 8 -0.848 -4.946706e+00 -6.977828e+00 1.139204e+01 # Ow SPCE
	+ 1024 339 7 0.424 -4.500180e+00 -7.872598e+00 1.139246e+01 # Hw SPCE
	+ 1025 340 7 0.424 4.901318e+00 -9.954390e+00 -1.141785e+01 # Hw SPCE
	+ 1026 340 8 -0.848 4.734940e+00 -1.094044e+01 -1.141342e+01 # Ow SPCE
	+ 1027 340 7 0.424 5.609152e+00 -1.142595e+01 -1.140745e+01 # Hw SPCE
	+ 1028 341 7 0.424 8.645495e+00 9.992272e+00 -9.645612e+00 # Hw SPCE
	+ 1029 341 8 -0.848 8.348791e+00 9.067093e+00 -9.408948e+00 # Ow SPCE
	+ 1030 341 7 0.424 7.652237e+00 8.763864e+00 -1.005923e+01 # Hw SPCE
	+ 1031 342 7 0.424 -8.535414e+00 -1.139997e+01 -2.349888e+00 # Hw SPCE
	+ 1032 342 8 -0.848 -8.460360e+00 -1.083758e+01 -1.526432e+00 # Ow SPCE
	+ 1033 342 7 0.424 -8.634073e+00 -1.140266e+01 -7.198930e-01 # Hw SPCE
	+ 1034 343 7 0.424 1.140369e+01 -2.493969e+00 -6.266498e+00 # Hw SPCE
	+ 1035 343 8 -0.848 1.136408e+01 -2.137162e+00 -7.199836e+00 # Ow SPCE
	+ 1036 343 7 0.424 1.141430e+01 -1.138677e+00 -7.177374e+00 # Hw SPCE
	+ 1037 344 7 0.424 1.140278e+01 -3.920090e+00 -3.452819e+00 # Hw SPCE
	+ 1038 344 8 -0.848 1.095880e+01 -3.146518e+00 -3.000636e+00 # Ow SPCE
	+ 1039 344 7 0.424 1.141001e+01 -2.296959e+00 -3.273883e+00 # Hw SPCE
	+ 1040 345 7 0.424 5.433106e+00 -2.904278e+00 -3.861121e+00 # Hw SPCE
	+ 1041 345 8 -0.848 4.518072e+00 -2.763881e+00 -4.239278e+00 # Ow SPCE
	+ 1042 345 7 0.424 4.017509e+00 -2.113448e+00 -3.667987e+00 # Hw SPCE
	+ 1043 346 7 0.424 2.439068e+00 1.634801e+00 3.117307e+00 # Hw SPCE
	+ 1044 346 8 -0.848 3.335346e+00 1.636277e+00 2.673818e+00 # Ow SPCE
	+ 1045 346 7 0.424 3.519737e+00 7.306690e-01 2.291883e+00 # Hw SPCE
	+ 1046 347 7 0.424 1.019880e+01 1.138168e+01 1.388952e+00 # Hw SPCE
	+ 1047 347 8 -0.848 1.118206e+01 1.128757e+01 1.232880e+00 # Ow SPCE
	+ 1048 347 7 0.424 1.137491e+01 1.138068e+01 2.560800e-01 # Hw SPCE
	+ 1049 348 7 0.424 -2.868685e+00 2.370345e+00 -4.730381e+00 # Hw SPCE
	+ 1050 348 8 -0.848 -3.262546e+00 2.386979e+00 -5.649400e+00 # Ow SPCE
	+ 1051 348 7 0.424 -2.575479e+00 2.709062e+00 -6.300708e+00 # Hw SPCE
	+ 1052 349 7 0.424 -1.139800e+01 -3.733391e+00 -7.578013e+00 # Hw SPCE
	+ 1053 349 8 -0.848 -1.141349e+01 -4.659823e+00 -7.201871e+00 # Ow SPCE
	+ 1054 349 7 0.424 -1.051166e+01 -4.884942e+00 -6.833066e+00 # Hw SPCE
	+ 1055 350 7 0.424 1.017000e-02 8.512430e-01 -5.474616e+00 # Hw SPCE
	+ 1056 350 8 -0.848 8.017330e-01 1.456860e+00 -5.393032e+00 # Ow SPCE
	+ 1057 350 7 0.424 4.919770e-01 2.383237e+00 -5.178846e+00 # Hw SPCE
	+ 1058 351 7 0.424 2.176588e+00 1.140173e+01 -1.048294e+01 # Hw SPCE
	+ 1059 351 8 -0.848 1.279981e+00 1.107658e+01 -1.018232e+01 # Ow SPCE
	+ 1060 351 7 0.424 1.384556e+00 1.053326e+01 -9.349332e+00 # Hw SPCE
	+ 1061 352 7 0.424 3.987510e-01 -6.879172e+00 -2.447579e+00 # Hw SPCE
	+ 1062 352 8 -0.848 -1.671340e-01 -6.069918e+00 -2.605320e+00 # Ow SPCE
	+ 1063 352 7 0.424 2.919480e-01 -5.264109e+00 -2.231267e+00 # Hw SPCE
	+ 1064 353 7 0.424 8.807161e+00 -5.562229e+00 5.462933e+00 # Hw SPCE
	+ 1065 353 8 -0.848 7.822498e+00 -5.462782e+00 5.319585e+00 # Ow SPCE
	+ 1066 353 7 0.424 7.657037e+00 -4.793422e+00 4.595306e+00 # Hw SPCE
	+ 1067 354 7 0.424 -1.007086e+01 8.283920e+00 -3.301073e+00 # Hw SPCE
	+ 1068 354 8 -0.848 -9.107346e+00 8.330730e+00 -3.564613e+00 # Ow SPCE
	+ 1069 354 7 0.424 -8.814505e+00 7.441728e+00 -3.916635e+00 # Hw SPCE
	+ 1070 355 7 0.424 6.541665e+00 1.140185e+01 6.938933e+00 # Hw SPCE
	+ 1071 355 8 -0.848 7.348701e+00 1.081189e+01 6.913656e+00 # Ow SPCE
	+ 1072 355 7 0.424 8.172086e+00 1.137594e+01 6.851301e+00 # Hw SPCE
	+ 1073 356 7 0.424 1.376664e+00 1.139109e+01 -2.990883e+00 # Hw SPCE
	+ 1074 356 8 -0.848 2.082163e+00 1.113762e+01 -3.652718e+00 # Ow SPCE
	+ 1075 356 7 0.424 1.787053e+00 1.140007e+01 -4.571429e+00 # Hw SPCE
	+ 1076 357 7 0.424 -2.416764e+00 -7.852200e-01 -3.924778e+00 # Hw SPCE
	+ 1077 357 8 -0.848 -2.608735e+00 -1.528863e+00 -4.565201e+00 # Ow SPCE
	+ 1078 357 7 0.424 -2.557615e+00 -2.404255e+00 -4.084499e+00 # Hw SPCE
	+ 1079 358 7 0.424 -1.652816e+00 -2.035246e+00 -9.604180e-01 # Hw SPCE
	+ 1080 358 8 -0.848 -9.684020e-01 -2.485966e+00 -3.873320e-01 # Ow SPCE
	+ 1081 358 7 0.424 -1.228614e+00 -3.441145e+00 -2.461880e-01 # Hw SPCE
	+ 1082 359 7 0.424 8.876415e+00 9.519043e+00 -5.731353e+00 # Hw SPCE
	+ 1083 359 8 -0.848 8.287011e+00 9.780121e+00 -6.495840e+00 # Ow SPCE
	+ 1084 359 7 0.424 8.465079e+00 1.073235e+01 -6.743929e+00 # Hw SPCE
	+ 1085 360 7 0.424 3.460110e+00 8.459645e+00 -4.108028e+00 # Hw SPCE
	+ 1086 360 8 -0.848 4.262708e+00 8.004795e+00 -4.493965e+00 # Ow SPCE
	+ 1087 360 7 0.424 4.045043e+00 7.663922e+00 -5.408529e+00 # Hw SPCE
	+ 1088 361 7 0.424 1.140370e+01 5.992628e+00 -9.931895e+00 # Hw SPCE
	+ 1089 361 8 -0.848 1.140384e+01 5.210091e+00 -1.055450e+01 # Ow SPCE
	+ 1090 361 7 0.424 1.094227e+01 5.461038e+00 -1.140536e+01 # Hw SPCE
	+
	+Bonds
	+
	+ 1 1 2 1 # CT-CT
	+ 2 2 3 2 # HC-CT
	+ 3 2 4 2 # HC-CT
	+ 4 2 5 2 # HC-CT
	+ 5 2 6 1 # HC-CT
	+ 6 2 7 1 # HC-CT
	+ 7 2 8 1 # HC-CT
	+ 8 3 9 1 # CT-OH
	+ 9 4 10 9 # HO-OH
	+ 10 5 12 11 # Ow-Hw
	+ 11 5 13 12 # Ow-Hw
	+ 12 5 15 14 # Ow-Hw
	+ 13 5 16 15 # Ow-Hw
	+ 14 5 18 17 # Ow-Hw
	+ 15 5 19 18 # Ow-Hw
	+ 16 5 21 20 # Ow-Hw
	+ 17 5 22 21 # Ow-Hw
	+ 18 5 24 23 # Ow-Hw
	+ 19 5 25 24 # Ow-Hw
	+ 20 5 27 26 # Ow-Hw
	+ 21 5 28 27 # Ow-Hw
	+ 22 5 30 29 # Ow-Hw
	+ 23 5 31 30 # Ow-Hw
	+ 24 5 33 32 # Ow-Hw
	+ 25 5 34 33 # Ow-Hw
	+ 26 5 36 35 # Ow-Hw
	+ 27 5 37 36 # Ow-Hw
	+ 28 5 39 38 # Ow-Hw
	+ 29 5 40 39 # Ow-Hw
	+ 30 5 42 41 # Ow-Hw
	+ 31 5 43 42 # Ow-Hw
	+ 32 5 45 44 # Ow-Hw
	+ 33 5 46 45 # Ow-Hw
	+ 34 5 48 47 # Ow-Hw
	+ 35 5 49 48 # Ow-Hw
	+ 36 5 51 50 # Ow-Hw
	+ 37 5 52 51 # Ow-Hw
	+ 38 5 54 53 # Ow-Hw
	+ 39 5 55 54 # Ow-Hw
	+ 40 5 57 56 # Ow-Hw
	+ 41 5 58 57 # Ow-Hw
	+ 42 5 60 59 # Ow-Hw
	+ 43 5 61 60 # Ow-Hw
	+ 44 5 63 62 # Ow-Hw
	+ 45 5 64 63 # Ow-Hw
	+ 46 5 66 65 # Ow-Hw
	+ 47 5 67 66 # Ow-Hw
	+ 48 5 69 68 # Ow-Hw
	+ 49 5 70 69 # Ow-Hw
	+ 50 5 72 71 # Ow-Hw
	+ 51 5 73 72 # Ow-Hw
	+ 52 5 75 74 # Ow-Hw
	+ 53 5 76 75 # Ow-Hw
	+ 54 5 78 77 # Ow-Hw
	+ 55 5 79 78 # Ow-Hw
	+ 56 5 81 80 # Ow-Hw
	+ 57 5 82 81 # Ow-Hw
	+ 58 5 84 83 # Ow-Hw
	+ 59 5 85 84 # Ow-Hw
	+ 60 5 87 86 # Ow-Hw
	+ 61 5 88 87 # Ow-Hw
	+ 62 5 90 89 # Ow-Hw
	+ 63 5 91 90 # Ow-Hw
	+ 64 5 93 92 # Ow-Hw
	+ 65 5 94 93 # Ow-Hw
	+ 66 5 96 95 # Ow-Hw
	+ 67 5 97 96 # Ow-Hw
	+ 68 5 99 98 # Ow-Hw
	+ 69 5 100 99 # Ow-Hw
	+ 70 5 102 101 # Ow-Hw
	+ 71 5 103 102 # Ow-Hw
	+ 72 5 105 104 # Ow-Hw
	+ 73 5 106 105 # Ow-Hw
	+ 74 5 108 107 # Ow-Hw
	+ 75 5 109 108 # Ow-Hw
	+ 76 5 111 110 # Ow-Hw
	+ 77 5 112 111 # Ow-Hw
	+ 78 5 114 113 # Ow-Hw
	+ 79 5 115 114 # Ow-Hw
	+ 80 5 117 116 # Ow-Hw
	+ 81 5 118 117 # Ow-Hw
	+ 82 5 120 119 # Ow-Hw
	+ 83 5 121 120 # Ow-Hw
	+ 84 5 123 122 # Ow-Hw
	+ 85 5 124 123 # Ow-Hw
	+ 86 5 126 125 # Ow-Hw
	+ 87 5 127 126 # Ow-Hw
	+ 88 5 129 128 # Ow-Hw
	+ 89 5 130 129 # Ow-Hw
	+ 90 5 132 131 # Ow-Hw
	+ 91 5 133 132 # Ow-Hw
	+ 92 5 135 134 # Ow-Hw
	+ 93 5 136 135 # Ow-Hw
	+ 94 5 138 137 # Ow-Hw
	+ 95 5 139 138 # Ow-Hw
	+ 96 5 141 140 # Ow-Hw
	+ 97 5 142 141 # Ow-Hw
	+ 98 5 144 143 # Ow-Hw
	+ 99 5 145 144 # Ow-Hw
	+ 100 5 147 146 # Ow-Hw
	+ 101 5 148 147 # Ow-Hw
	+ 102 5 150 149 # Ow-Hw
	+ 103 5 151 150 # Ow-Hw
	+ 104 5 153 152 # Ow-Hw
	+ 105 5 154 153 # Ow-Hw
	+ 106 5 156 155 # Ow-Hw
	+ 107 5 157 156 # Ow-Hw
	+ 108 5 159 158 # Ow-Hw
	+ 109 5 160 159 # Ow-Hw
	+ 110 5 162 161 # Ow-Hw
	+ 111 5 163 162 # Ow-Hw
	+ 112 5 165 164 # Ow-Hw
	+ 113 5 166 165 # Ow-Hw
	+ 114 5 168 167 # Ow-Hw
	+ 115 5 169 168 # Ow-Hw
	+ 116 5 171 170 # Ow-Hw
	+ 117 5 172 171 # Ow-Hw
	+ 118 5 174 173 # Ow-Hw
	+ 119 5 175 174 # Ow-Hw
	+ 120 5 177 176 # Ow-Hw
	+ 121 5 178 177 # Ow-Hw
	+ 122 5 180 179 # Ow-Hw
	+ 123 5 181 180 # Ow-Hw
	+ 124 5 183 182 # Ow-Hw
	+ 125 5 184 183 # Ow-Hw
	+ 126 5 186 185 # Ow-Hw
	+ 127 5 187 186 # Ow-Hw
	+ 128 5 189 188 # Ow-Hw
	+ 129 5 190 189 # Ow-Hw
	+ 130 5 192 191 # Ow-Hw
	+ 131 5 193 192 # Ow-Hw
	+ 132 5 195 194 # Ow-Hw
	+ 133 5 196 195 # Ow-Hw
	+ 134 5 198 197 # Ow-Hw
	+ 135 5 199 198 # Ow-Hw
	+ 136 5 201 200 # Ow-Hw
	+ 137 5 202 201 # Ow-Hw
	+ 138 5 204 203 # Ow-Hw
	+ 139 5 205 204 # Ow-Hw
	+ 140 5 207 206 # Ow-Hw
	+ 141 5 208 207 # Ow-Hw
	+ 142 5 210 209 # Ow-Hw
	+ 143 5 211 210 # Ow-Hw
	+ 144 5 213 212 # Ow-Hw
	+ 145 5 214 213 # Ow-Hw
	+ 146 5 216 215 # Ow-Hw
	+ 147 5 217 216 # Ow-Hw
	+ 148 5 219 218 # Ow-Hw
	+ 149 5 220 219 # Ow-Hw
	+ 150 5 222 221 # Ow-Hw
	+ 151 5 223 222 # Ow-Hw
	+ 152 5 225 224 # Ow-Hw
	+ 153 5 226 225 # Ow-Hw
	+ 154 5 228 227 # Ow-Hw
	+ 155 5 229 228 # Ow-Hw
	+ 156 5 231 230 # Ow-Hw
	+ 157 5 232 231 # Ow-Hw
	+ 158 5 234 233 # Ow-Hw
	+ 159 5 235 234 # Ow-Hw
	+ 160 5 237 236 # Ow-Hw
	+ 161 5 238 237 # Ow-Hw
	+ 162 5 240 239 # Ow-Hw
	+ 163 5 241 240 # Ow-Hw
	+ 164 5 243 242 # Ow-Hw
	+ 165 5 244 243 # Ow-Hw
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	+
	+Angles
	+
	+ 1 1 2 1 6 # HC-CT-CT
	+ 2 1 2 1 7 # HC-CT-CT
	+ 3 1 2 1 8 # HC-CT-CT
	+ 4 2 2 1 9 # CT-CT-OH
	+ 5 3 6 1 7 # HC-CT-HC
	+ 6 3 6 1 8 # HC-CT-HC
	+ 7 4 6 1 9 # HC-CT-OH
	+ 8 3 7 1 8 # HC-CT-HC
	+ 9 4 7 1 9 # HC-CT-OH
	+ 10 4 8 1 9 # HC-CT-OH
	+ 11 1 1 2 3 # HC-CT-CT
	+ 12 1 1 2 4 # HC-CT-CT
	+ 13 1 1 2 5 # HC-CT-CT
	+ 14 3 3 2 4 # HC-CT-HC
	+ 15 3 3 2 5 # HC-CT-HC
	+ 16 3 4 2 5 # HC-CT-HC
	+ 17 5 1 9 10 # CT-OH-HO
	+ 18 6 11 12 13 # Hw-Ow-Hw
	+ 19 6 14 15 16 # Hw-Ow-Hw
	+ 20 6 17 18 19 # Hw-Ow-Hw
	+ 21 6 20 21 22 # Hw-Ow-Hw
	+ 22 6 23 24 25 # Hw-Ow-Hw
	+ 23 6 26 27 28 # Hw-Ow-Hw
	+ 24 6 29 30 31 # Hw-Ow-Hw
	+ 25 6 32 33 34 # Hw-Ow-Hw
	+ 26 6 35 36 37 # Hw-Ow-Hw
	+ 27 6 38 39 40 # Hw-Ow-Hw
	+ 28 6 41 42 43 # Hw-Ow-Hw
	+ 29 6 44 45 46 # Hw-Ow-Hw
	+ 30 6 47 48 49 # Hw-Ow-Hw
	+ 31 6 50 51 52 # Hw-Ow-Hw
	+ 32 6 53 54 55 # Hw-Ow-Hw
	+ 33 6 56 57 58 # Hw-Ow-Hw
	+ 34 6 59 60 61 # Hw-Ow-Hw
	+ 35 6 62 63 64 # Hw-Ow-Hw
	+ 36 6 65 66 67 # Hw-Ow-Hw
	+ 37 6 68 69 70 # Hw-Ow-Hw
	+ 38 6 71 72 73 # Hw-Ow-Hw
	+ 39 6 74 75 76 # Hw-Ow-Hw
	+ 40 6 77 78 79 # Hw-Ow-Hw
	+ 41 6 80 81 82 # Hw-Ow-Hw
	+ 42 6 83 84 85 # Hw-Ow-Hw
	+ 43 6 86 87 88 # Hw-Ow-Hw
	+ 44 6 89 90 91 # Hw-Ow-Hw
	+ 45 6 92 93 94 # Hw-Ow-Hw
	+ 46 6 95 96 97 # Hw-Ow-Hw
	+ 47 6 98 99 100 # Hw-Ow-Hw
	+ 48 6 101 102 103 # Hw-Ow-Hw
	+ 49 6 104 105 106 # Hw-Ow-Hw
	+ 50 6 107 108 109 # Hw-Ow-Hw
	+ 51 6 110 111 112 # Hw-Ow-Hw
	+ 52 6 113 114 115 # Hw-Ow-Hw
	+ 53 6 116 117 118 # Hw-Ow-Hw
	+ 54 6 119 120 121 # Hw-Ow-Hw
	+ 55 6 122 123 124 # Hw-Ow-Hw
	+ 56 6 125 126 127 # Hw-Ow-Hw
	+ 57 6 128 129 130 # Hw-Ow-Hw
	+ 58 6 131 132 133 # Hw-Ow-Hw
	+ 59 6 134 135 136 # Hw-Ow-Hw
	+ 60 6 137 138 139 # Hw-Ow-Hw
	+ 61 6 140 141 142 # Hw-Ow-Hw
	+ 62 6 143 144 145 # Hw-Ow-Hw
	+ 63 6 146 147 148 # Hw-Ow-Hw
	+ 64 6 149 150 151 # Hw-Ow-Hw
	+ 65 6 152 153 154 # Hw-Ow-Hw
	+ 66 6 155 156 157 # Hw-Ow-Hw
	+ 67 6 158 159 160 # Hw-Ow-Hw
	+ 68 6 161 162 163 # Hw-Ow-Hw
	+ 69 6 164 165 166 # Hw-Ow-Hw
	+ 70 6 167 168 169 # Hw-Ow-Hw
	+ 71 6 170 171 172 # Hw-Ow-Hw
	+ 72 6 173 174 175 # Hw-Ow-Hw
	+ 73 6 176 177 178 # Hw-Ow-Hw
	+ 74 6 179 180 181 # Hw-Ow-Hw
	+ 75 6 182 183 184 # Hw-Ow-Hw
	+ 76 6 185 186 187 # Hw-Ow-Hw
	+ 77 6 188 189 190 # Hw-Ow-Hw
	+ 78 6 191 192 193 # Hw-Ow-Hw
	+ 79 6 194 195 196 # Hw-Ow-Hw
	+ 80 6 197 198 199 # Hw-Ow-Hw
	+ 81 6 200 201 202 # Hw-Ow-Hw
	+ 82 6 203 204 205 # Hw-Ow-Hw
	+ 83 6 206 207 208 # Hw-Ow-Hw
	+ 84 6 209 210 211 # Hw-Ow-Hw
	+ 85 6 212 213 214 # Hw-Ow-Hw
	+ 86 6 215 216 217 # Hw-Ow-Hw
	+ 87 6 218 219 220 # Hw-Ow-Hw
	+ 88 6 221 222 223 # Hw-Ow-Hw
	+ 89 6 224 225 226 # Hw-Ow-Hw
	+ 90 6 227 228 229 # Hw-Ow-Hw
	+ 91 6 230 231 232 # Hw-Ow-Hw
	+ 92 6 233 234 235 # Hw-Ow-Hw
	+ 93 6 236 237 238 # Hw-Ow-Hw
	+ 94 6 239 240 241 # Hw-Ow-Hw
	+ 95 6 242 243 244 # Hw-Ow-Hw
	+ 96 6 245 246 247 # Hw-Ow-Hw
	+ 97 6 248 249 250 # Hw-Ow-Hw
	+ 98 6 251 252 253 # Hw-Ow-Hw
	+ 99 6 254 255 256 # Hw-Ow-Hw
	+ 100 6 257 258 259 # Hw-Ow-Hw
	+ 101 6 260 261 262 # Hw-Ow-Hw
	+ 102 6 263 264 265 # Hw-Ow-Hw
	+ 103 6 266 267 268 # Hw-Ow-Hw
	+ 104 6 269 270 271 # Hw-Ow-Hw
	+ 105 6 272 273 274 # Hw-Ow-Hw
	+ 106 6 275 276 277 # Hw-Ow-Hw
	+ 107 6 278 279 280 # Hw-Ow-Hw
	+ 108 6 281 282 283 # Hw-Ow-Hw
	+ 109 6 284 285 286 # Hw-Ow-Hw
	+ 110 6 287 288 289 # Hw-Ow-Hw
	+ 111 6 290 291 292 # Hw-Ow-Hw
	+ 112 6 293 294 295 # Hw-Ow-Hw
	+ 113 6 296 297 298 # Hw-Ow-Hw
	+ 114 6 299 300 301 # Hw-Ow-Hw
	+ 115 6 302 303 304 # Hw-Ow-Hw
	+ 116 6 305 306 307 # Hw-Ow-Hw
	+ 117 6 308 309 310 # Hw-Ow-Hw
	+ 118 6 311 312 313 # Hw-Ow-Hw
	+ 119 6 314 315 316 # Hw-Ow-Hw
	+ 120 6 317 318 319 # Hw-Ow-Hw
	+ 121 6 320 321 322 # Hw-Ow-Hw
	+ 122 6 323 324 325 # Hw-Ow-Hw
	+ 123 6 326 327 328 # Hw-Ow-Hw
	+ 124 6 329 330 331 # Hw-Ow-Hw
	+ 125 6 332 333 334 # Hw-Ow-Hw
	+ 126 6 335 336 337 # Hw-Ow-Hw
	+ 127 6 338 339 340 # Hw-Ow-Hw
	+ 128 6 341 342 343 # Hw-Ow-Hw
	+ 129 6 344 345 346 # Hw-Ow-Hw
	+ 130 6 347 348 349 # Hw-Ow-Hw
	+ 131 6 350 351 352 # Hw-Ow-Hw
	+ 132 6 353 354 355 # Hw-Ow-Hw
	+ 133 6 356 357 358 # Hw-Ow-Hw
	+ 134 6 359 360 361 # Hw-Ow-Hw
	+ 135 6 362 363 364 # Hw-Ow-Hw
	+ 136 6 365 366 367 # Hw-Ow-Hw
	+ 137 6 368 369 370 # Hw-Ow-Hw
	+ 138 6 371 372 373 # Hw-Ow-Hw
	+ 139 6 374 375 376 # Hw-Ow-Hw
	+ 140 6 377 378 379 # Hw-Ow-Hw
	+ 141 6 380 381 382 # Hw-Ow-Hw
	+ 142 6 383 384 385 # Hw-Ow-Hw
	+ 143 6 386 387 388 # Hw-Ow-Hw
	+ 144 6 389 390 391 # Hw-Ow-Hw
	+ 145 6 392 393 394 # Hw-Ow-Hw
	+ 146 6 395 396 397 # Hw-Ow-Hw
	+ 147 6 398 399 400 # Hw-Ow-Hw
	+ 148 6 401 402 403 # Hw-Ow-Hw
	+ 149 6 404 405 406 # Hw-Ow-Hw
	+ 150 6 407 408 409 # Hw-Ow-Hw
	+ 151 6 410 411 412 # Hw-Ow-Hw
	+ 152 6 413 414 415 # Hw-Ow-Hw
	+ 153 6 416 417 418 # Hw-Ow-Hw
	+ 154 6 419 420 421 # Hw-Ow-Hw
	+ 155 6 422 423 424 # Hw-Ow-Hw
	+ 156 6 425 426 427 # Hw-Ow-Hw
	+ 157 6 428 429 430 # Hw-Ow-Hw
	+ 158 6 431 432 433 # Hw-Ow-Hw
	+ 159 6 434 435 436 # Hw-Ow-Hw
	+ 160 6 437 438 439 # Hw-Ow-Hw
	+ 161 6 440 441 442 # Hw-Ow-Hw
	+ 162 6 443 444 445 # Hw-Ow-Hw
	+ 163 6 446 447 448 # Hw-Ow-Hw
	+ 164 6 449 450 451 # Hw-Ow-Hw
	+ 165 6 452 453 454 # Hw-Ow-Hw
	+ 166 6 455 456 457 # Hw-Ow-Hw
	+ 167 6 458 459 460 # Hw-Ow-Hw
	+ 168 6 461 462 463 # Hw-Ow-Hw
	+ 169 6 464 465 466 # Hw-Ow-Hw
	+ 170 6 467 468 469 # Hw-Ow-Hw
	+ 171 6 470 471 472 # Hw-Ow-Hw
	+ 172 6 473 474 475 # Hw-Ow-Hw
	+ 173 6 476 477 478 # Hw-Ow-Hw
	+ 174 6 479 480 481 # Hw-Ow-Hw
	+ 175 6 482 483 484 # Hw-Ow-Hw
	+ 176 6 485 486 487 # Hw-Ow-Hw
	+ 177 6 488 489 490 # Hw-Ow-Hw
	+ 178 6 491 492 493 # Hw-Ow-Hw
	+ 179 6 494 495 496 # Hw-Ow-Hw
	+ 180 6 497 498 499 # Hw-Ow-Hw
	+ 181 6 500 501 502 # Hw-Ow-Hw
	+ 182 6 503 504 505 # Hw-Ow-Hw
	+ 183 6 506 507 508 # Hw-Ow-Hw
	+ 184 6 509 510 511 # Hw-Ow-Hw
	+ 185 6 512 513 514 # Hw-Ow-Hw
	+ 186 6 515 516 517 # Hw-Ow-Hw
	+ 187 6 518 519 520 # Hw-Ow-Hw
	+ 188 6 521 522 523 # Hw-Ow-Hw
	+ 189 6 524 525 526 # Hw-Ow-Hw
	+ 190 6 527 528 529 # Hw-Ow-Hw
	+ 191 6 530 531 532 # Hw-Ow-Hw
	+ 192 6 533 534 535 # Hw-Ow-Hw
	+ 193 6 536 537 538 # Hw-Ow-Hw
	+ 194 6 539 540 541 # Hw-Ow-Hw
	+ 195 6 542 543 544 # Hw-Ow-Hw
	+ 196 6 545 546 547 # Hw-Ow-Hw
	+ 197 6 548 549 550 # Hw-Ow-Hw
	+ 198 6 551 552 553 # Hw-Ow-Hw
	+ 199 6 554 555 556 # Hw-Ow-Hw
	+ 200 6 557 558 559 # Hw-Ow-Hw
	+ 201 6 560 561 562 # Hw-Ow-Hw
	+ 202 6 563 564 565 # Hw-Ow-Hw
	+ 203 6 566 567 568 # Hw-Ow-Hw
	+ 204 6 569 570 571 # Hw-Ow-Hw
	+ 205 6 572 573 574 # Hw-Ow-Hw
	+ 206 6 575 576 577 # Hw-Ow-Hw
	+ 207 6 578 579 580 # Hw-Ow-Hw
	+ 208 6 581 582 583 # Hw-Ow-Hw
	+ 209 6 584 585 586 # Hw-Ow-Hw
	+ 210 6 587 588 589 # Hw-Ow-Hw
	+ 211 6 590 591 592 # Hw-Ow-Hw
	+ 212 6 593 594 595 # Hw-Ow-Hw
	+ 213 6 596 597 598 # Hw-Ow-Hw
	+ 214 6 599 600 601 # Hw-Ow-Hw
	+ 215 6 602 603 604 # Hw-Ow-Hw
	+ 216 6 605 606 607 # Hw-Ow-Hw
	+ 217 6 608 609 610 # Hw-Ow-Hw
	+ 218 6 611 612 613 # Hw-Ow-Hw
	+ 219 6 614 615 616 # Hw-Ow-Hw
	+ 220 6 617 618 619 # Hw-Ow-Hw
	+ 221 6 620 621 622 # Hw-Ow-Hw
	+ 222 6 623 624 625 # Hw-Ow-Hw
	+ 223 6 626 627 628 # Hw-Ow-Hw
	+ 224 6 629 630 631 # Hw-Ow-Hw
	+ 225 6 632 633 634 # Hw-Ow-Hw
	+ 226 6 635 636 637 # Hw-Ow-Hw
	+ 227 6 638 639 640 # Hw-Ow-Hw
	+ 228 6 641 642 643 # Hw-Ow-Hw
	+ 229 6 644 645 646 # Hw-Ow-Hw
	+ 230 6 647 648 649 # Hw-Ow-Hw
	+ 231 6 650 651 652 # Hw-Ow-Hw
	+ 232 6 653 654 655 # Hw-Ow-Hw
	+ 233 6 656 657 658 # Hw-Ow-Hw
	+ 234 6 659 660 661 # Hw-Ow-Hw
	+ 235 6 662 663 664 # Hw-Ow-Hw
	+ 236 6 665 666 667 # Hw-Ow-Hw
	+ 237 6 668 669 670 # Hw-Ow-Hw
	+ 238 6 671 672 673 # Hw-Ow-Hw
	+ 239 6 674 675 676 # Hw-Ow-Hw
	+ 240 6 677 678 679 # Hw-Ow-Hw
	+ 241 6 680 681 682 # Hw-Ow-Hw
	+ 242 6 683 684 685 # Hw-Ow-Hw
	+ 243 6 686 687 688 # Hw-Ow-Hw
	+ 244 6 689 690 691 # Hw-Ow-Hw
	+ 245 6 692 693 694 # Hw-Ow-Hw
	+ 246 6 695 696 697 # Hw-Ow-Hw
	+ 247 6 698 699 700 # Hw-Ow-Hw
	+ 248 6 701 702 703 # Hw-Ow-Hw
	+ 249 6 704 705 706 # Hw-Ow-Hw
	+ 250 6 707 708 709 # Hw-Ow-Hw
	+ 251 6 710 711 712 # Hw-Ow-Hw
	+ 252 6 713 714 715 # Hw-Ow-Hw
	+ 253 6 716 717 718 # Hw-Ow-Hw
	+ 254 6 719 720 721 # Hw-Ow-Hw
	+ 255 6 722 723 724 # Hw-Ow-Hw
	+ 256 6 725 726 727 # Hw-Ow-Hw
	+ 257 6 728 729 730 # Hw-Ow-Hw
	+ 258 6 731 732 733 # Hw-Ow-Hw
	+ 259 6 734 735 736 # Hw-Ow-Hw
	+ 260 6 737 738 739 # Hw-Ow-Hw
	+ 261 6 740 741 742 # Hw-Ow-Hw
	+ 262 6 743 744 745 # Hw-Ow-Hw
	+ 263 6 746 747 748 # Hw-Ow-Hw
	+ 264 6 749 750 751 # Hw-Ow-Hw
	+ 265 6 752 753 754 # Hw-Ow-Hw
	+ 266 6 755 756 757 # Hw-Ow-Hw
	+ 267 6 758 759 760 # Hw-Ow-Hw
	+ 268 6 761 762 763 # Hw-Ow-Hw
	+ 269 6 764 765 766 # Hw-Ow-Hw
	+ 270 6 767 768 769 # Hw-Ow-Hw
	+ 271 6 770 771 772 # Hw-Ow-Hw
	+ 272 6 773 774 775 # Hw-Ow-Hw
	+ 273 6 776 777 778 # Hw-Ow-Hw
	+ 274 6 779 780 781 # Hw-Ow-Hw
	+ 275 6 782 783 784 # Hw-Ow-Hw
	+ 276 6 785 786 787 # Hw-Ow-Hw
	+ 277 6 788 789 790 # Hw-Ow-Hw
	+ 278 6 791 792 793 # Hw-Ow-Hw
	+ 279 6 794 795 796 # Hw-Ow-Hw
	+ 280 6 797 798 799 # Hw-Ow-Hw
	+ 281 6 800 801 802 # Hw-Ow-Hw
	+ 282 6 803 804 805 # Hw-Ow-Hw
	+ 283 6 806 807 808 # Hw-Ow-Hw
	+ 284 6 809 810 811 # Hw-Ow-Hw
	+ 285 6 812 813 814 # Hw-Ow-Hw
	+ 286 6 815 816 817 # Hw-Ow-Hw
	+ 287 6 818 819 820 # Hw-Ow-Hw
	+ 288 6 821 822 823 # Hw-Ow-Hw
	+ 289 6 824 825 826 # Hw-Ow-Hw
	+ 290 6 827 828 829 # Hw-Ow-Hw
	+ 291 6 830 831 832 # Hw-Ow-Hw
	+ 292 6 833 834 835 # Hw-Ow-Hw
	+ 293 6 836 837 838 # Hw-Ow-Hw
	+ 294 6 839 840 841 # Hw-Ow-Hw
	+ 295 6 842 843 844 # Hw-Ow-Hw
	+ 296 6 845 846 847 # Hw-Ow-Hw
	+ 297 6 848 849 850 # Hw-Ow-Hw
	+ 298 6 851 852 853 # Hw-Ow-Hw
	+ 299 6 854 855 856 # Hw-Ow-Hw
	+ 300 6 857 858 859 # Hw-Ow-Hw
	+ 301 6 860 861 862 # Hw-Ow-Hw
	+ 302 6 863 864 865 # Hw-Ow-Hw
	+ 303 6 866 867 868 # Hw-Ow-Hw
	+ 304 6 869 870 871 # Hw-Ow-Hw
	+ 305 6 872 873 874 # Hw-Ow-Hw
	+ 306 6 875 876 877 # Hw-Ow-Hw
	+ 307 6 878 879 880 # Hw-Ow-Hw
	+ 308 6 881 882 883 # Hw-Ow-Hw
	+ 309 6 884 885 886 # Hw-Ow-Hw
	+ 310 6 887 888 889 # Hw-Ow-Hw
	+ 311 6 890 891 892 # Hw-Ow-Hw
	+ 312 6 893 894 895 # Hw-Ow-Hw
	+ 313 6 896 897 898 # Hw-Ow-Hw
	+ 314 6 899 900 901 # Hw-Ow-Hw
	+ 315 6 902 903 904 # Hw-Ow-Hw
	+ 316 6 905 906 907 # Hw-Ow-Hw
	+ 317 6 908 909 910 # Hw-Ow-Hw
	+ 318 6 911 912 913 # Hw-Ow-Hw
	+ 319 6 914 915 916 # Hw-Ow-Hw
	+ 320 6 917 918 919 # Hw-Ow-Hw
	+ 321 6 920 921 922 # Hw-Ow-Hw
	+ 322 6 923 924 925 # Hw-Ow-Hw
	+ 323 6 926 927 928 # Hw-Ow-Hw
	+ 324 6 929 930 931 # Hw-Ow-Hw
	+ 325 6 932 933 934 # Hw-Ow-Hw
	+ 326 6 935 936 937 # Hw-Ow-Hw
	+ 327 6 938 939 940 # Hw-Ow-Hw
	+ 328 6 941 942 943 # Hw-Ow-Hw
	+ 329 6 944 945 946 # Hw-Ow-Hw
	+ 330 6 947 948 949 # Hw-Ow-Hw
	+ 331 6 950 951 952 # Hw-Ow-Hw
	+ 332 6 953 954 955 # Hw-Ow-Hw
	+ 333 6 956 957 958 # Hw-Ow-Hw
	+ 334 6 959 960 961 # Hw-Ow-Hw
	+ 335 6 962 963 964 # Hw-Ow-Hw
	+ 336 6 965 966 967 # Hw-Ow-Hw
	+ 337 6 968 969 970 # Hw-Ow-Hw
	+ 338 6 971 972 973 # Hw-Ow-Hw
	+ 339 6 974 975 976 # Hw-Ow-Hw
	+ 340 6 977 978 979 # Hw-Ow-Hw
	+ 341 6 980 981 982 # Hw-Ow-Hw
	+ 342 6 983 984 985 # Hw-Ow-Hw
	+ 343 6 986 987 988 # Hw-Ow-Hw
	+ 344 6 989 990 991 # Hw-Ow-Hw
	+ 345 6 992 993 994 # Hw-Ow-Hw
	+ 346 6 995 996 997 # Hw-Ow-Hw
	+ 347 6 998 999 1000 # Hw-Ow-Hw
	+ 348 6 1001 1002 1003 # Hw-Ow-Hw
	+ 349 6 1004 1005 1006 # Hw-Ow-Hw
	+ 350 6 1007 1008 1009 # Hw-Ow-Hw
	+ 351 6 1010 1011 1012 # Hw-Ow-Hw
	+ 352 6 1013 1014 1015 # Hw-Ow-Hw
	+ 353 6 1016 1017 1018 # Hw-Ow-Hw
	+ 354 6 1019 1020 1021 # Hw-Ow-Hw
	+ 355 6 1022 1023 1024 # Hw-Ow-Hw
	+ 356 6 1025 1026 1027 # Hw-Ow-Hw
	+ 357 6 1028 1029 1030 # Hw-Ow-Hw
	+ 358 6 1031 1032 1033 # Hw-Ow-Hw
	+ 359 6 1034 1035 1036 # Hw-Ow-Hw
	+ 360 6 1037 1038 1039 # Hw-Ow-Hw
	+ 361 6 1040 1041 1042 # Hw-Ow-Hw
	+ 362 6 1043 1044 1045 # Hw-Ow-Hw
	+ 363 6 1046 1047 1048 # Hw-Ow-Hw
	+ 364 6 1049 1050 1051 # Hw-Ow-Hw
	+ 365 6 1052 1053 1054 # Hw-Ow-Hw
	+ 366 6 1055 1056 1057 # Hw-Ow-Hw
	+ 367 6 1058 1059 1060 # Hw-Ow-Hw
	+ 368 6 1061 1062 1063 # Hw-Ow-Hw
	+ 369 6 1064 1065 1066 # Hw-Ow-Hw
	+ 370 6 1067 1068 1069 # Hw-Ow-Hw
	+ 371 6 1070 1071 1072 # Hw-Ow-Hw
	+ 372 6 1073 1074 1075 # Hw-Ow-Hw
	+ 373 6 1076 1077 1078 # Hw-Ow-Hw
	+ 374 6 1079 1080 1081 # Hw-Ow-Hw
	+ 375 6 1082 1083 1084 # Hw-Ow-Hw
	+ 376 6 1085 1086 1087 # Hw-Ow-Hw
	+ 377 6 1088 1089 1090 # Hw-Ow-Hw
	+
	+Dihedrals
	+
	+ 1 1 3 2 1 6 # HC-CT-CT-HC
	+ 2 1 3 2 1 7 # HC-CT-CT-HC
	+ 3 1 3 2 1 8 # HC-CT-CT-HC
	+ 4 2 3 2 1 9 # HC-CT-CT-OH
	+ 5 1 4 2 1 6 # HC-CT-CT-HC
	+ 6 1 4 2 1 7 # HC-CT-CT-HC
	+ 7 1 4 2 1 8 # HC-CT-CT-HC
	+ 8 2 4 2 1 9 # HC-CT-CT-OH
	+ 9 1 5 2 1 6 # HC-CT-CT-HC
	+ 10 1 5 2 1 7 # HC-CT-CT-HC
	+ 11 1 5 2 1 8 # HC-CT-CT-HC
	+ 12 2 5 2 1 9 # HC-CT-CT-OH
	+ 13 3 10 9 1 2 # CT-CT-OH-HO
	+ 14 4 10 9 1 6 # HC-CT-OH-HO
	+ 15 4 10 9 1 7 # HC-CT-OH-HO
	+ 16 4 10 9 1 8 # HC-CT-OH-HO
	+
	diff --git a/examples/USER/fep/CC-CO/mols/spce.ff b/examples/USER/fep/CC-CO/mols/spce.ff
	new file mode 100644
	index 000000000..441c925c0
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/mols/spce.ff
	@@ -0,0 +1,14 @@
	+# SPC/E water (kJ/mol, A, deg)
	+
	+ATOMS
	+# type m/uma q/e pot pars
	+Ow Ow 15.999 -0.8476 lj 3.1655 0.6503
	+Hw Hw 1.008 0.4238 lj 1.0000 0.0000
	+
	+BONDS
	+# i j pot re/A ka/kJmol-1
	+Ow Hw cons 1.000 4331.53
	+
	+ANGLES
	+# i j k pot th/deg ka/kjmol-1
	+Hw Ow Hw cons 109.47 317.57
	diff --git a/examples/USER/fep/CC-CO/mols/spce.zmat b/examples/USER/fep/CC-CO/mols/spce.zmat
	new file mode 100644
	index 000000000..e5e60c4f1
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/mols/spce.zmat
	@@ -0,0 +1,7 @@
	+SPCE
	+
	+Hw
	+Ow 1 1.000
	+Hw 2 1.000 1 109.47
	+
	+spce.ff
	diff --git a/examples/USER/fep/CH4-CF4/README b/examples/USER/fep/CH4-CF4/README
	new file mode 100644
	index 000000000..583cfdbf3
	--- /dev/null
	+++ b/examples/USER/fep/CH4-CF4/README
	@@ -0,0 +1,57 @@
	+Methane to Tetrafluoromethane in Water
	+======================================
	+
	+Example calculation of the difference in free energy of hydration upon
	+transforming methane into tetrafluoromethane with LAMMPS using
	+compute fep and fix adapt.
	+
	+Methane and tetrafluoromethane are represented by the OPLS-AA force
	+field (1 molecule). Water is represented by the 3-site SPC/E model
	+(360 molecules).
	+
	+The strategy used to perform the alchemical transformation is the
	+following:
	+
	+* The dual topology approach is used, therefore all the atoms of
	+ methane and perfluorommethane are present throughout the simulation,
	+ only some of them are dummy sites at the endpoints of the
	+ transformation. Masses and intramolecular terms (bond lengths,
	+ angles, dihedrals) are not changed.
	+
	+* Interactions of sites that are being created (from dummy sites) or
	+ deleted (to become dummy sites) are treated using soft-core verions
	+ of the Lennard-Jones and Coulomb potentials (*pair
	+ lj/cut/coul/long/soft*) in order to avoid singularities. The
	+ exponent of the coupling parameter lambda in the soft-core pair
	+ potentials was in this example n = 1.
	+
	+* Eletrostatic charges that are modified are varied linearly from the
	+ initial to the final values. This keeps the overall charge of the
	+ molecule constant, which is good for the long range electrostatics
	+ (the coupling parameter lambda has no effect on the kspace terms).
	+
	+The following directories contain input files and results for
	+calculations using Bennet's acceptance ratio (BAR) method:
	+
	+* `bar01` -- Calculation using BAR, 1-step transformation of a CH4
	+ molecule into CF4. Results in `bar01.lmp`
	+
	+* `bar10` -- Calculation using BAR, 1-step transformation of a
	+ CF4 molecule into CH4. Results in `bar10.lmp`
	+
	+The Python script `bar.py` found in the `tools` directory can
	+be used to calculate the free-energy difference corresponding to the
	+transformation:
	+
	+ bar.py 300 bar01.lmp bar10.lmp
	+
	+The outputs are in kcal/mol and can be compared with the experimental
	+value of 1.2 kcal/mol and with a simulation value from the literature
	+(using a different force field): 0.8 kcal/mol
	+[Gough, Pearlman, Kolmann, J Chem Phys 99 (1993) 9103]. This small
	+free energy difference is difficult to predict.
	+
	+These example calculations are for tutorial purposes only. The results
	+may not be of research quality (not enough sampling, size of the step
	+in lambda or of the delta for numerical derivative not optimized, no
	+evaluation of ideal-gas contributions, etc.)
	diff --git a/examples/USER/fep/CH4-CF4/bar01/bar01.lmp b/examples/USER/fep/CH4-CF4/bar01/bar01.lmp
	new file mode 100644
	index 000000000..d3d0abfda
	--- /dev/null
	+++ b/examples/USER/fep/CH4-CF4/bar01/bar01.lmp
	@@ -0,0 +1,5003 @@
	+# Time-averaged data for fix fFEP
	+# TimeStep c_cFEP[1] c_cFEP[2]
	+0 4.00295 0.00121314
	+100 7.00105 7.94046e-06
	+200 132.308 4.12601e-97
	+300 36.0118 5.83421e-27
	+400 33.7398 2.63671e-25
	+500 21.9551 1.01399e-16
	+600 162.68 3.09289e-119
	+700 40.4165 3.60769e-30
	+800 29.0685 6.66919e-22
	+900 13.11 2.81543e-10
	+1000 44.0971 7.51523e-33
	+1100 77.0131 7.89208e-57
	+1200 12.2026 1.29004e-09
	+1300 9.86263 6.53475e-08
	+1400 8.80955 3.82283e-07
	+1500 1.39534 0.0962765
	+1600 0.361257 0.545544
	+1700 35.2216 2.19588e-26
	+1800 -0.896948 4.50207
	+1900 3.69904 0.00201979
	+2000 1.87628 0.0429693
	+2100 25.3856 3.21343e-19
	+2200 8.77276 4.06615e-07
	+2300 3.03671 0.00613489
	+2400 3.82257 0.00164179
	+2500 2.67788 0.0111998
	+2600 12.1182 1.48627e-09
	+2700 36.3085 3.5469e-27
	+2800 2.74599 0.00999051
	+2900 74.4974 5.36857e-55
	+3000 18.6737 2.49197e-14
	+3100 5.32265 0.000132597
	+3200 17.2555 2.6892e-13
	+3300 3.53611 0.00265462
	+3400 13.6874 1.06894e-10
	+3500 12.1126 1.5002e-09
	+3600 1.27275 0.118256
	+3700 7.44474 3.77248e-06
	+3800 30.4649 6.40979e-23
	+3900 82.0208 1.77479e-60
	+4000 43.9508 9.60547e-33
	+4100 12.8293 4.5088e-10
	+4200 -2.88541 126.466
	+4300 10.9824 9.98771e-09
	+4400 19.525 5.9747e-15
	+4500 7.24874 5.24095e-06
	+4600 3.91995 0.00139438
	+4700 1.23967 0.125004
	+4800 4.53856 0.000494004
	+4900 7.15086 6.17607e-06
	+5000 13.7108 1.02777e-10
	+5100 1.16437 0.141831
	+5200 13.5151 1.42714e-10
	+5300 7.98799 1.51663e-06
	+5400 19.753 4.07628e-15
	+5500 0.978066 0.193863
	+5600 21.7091 1.53204e-16
	+5700 71.0375 1.77964e-52
	+5800 6.10452 3.57235e-05
	+5900 -2.50057 66.3172
	+6000 74.3617 6.741e-55
	+6100 56.1178 1.31554e-41
	+6200 6.53518 1.73472e-05
	+6300 50.1018 3.17436e-37
	+6400 33.5148 3.84625e-25
	+6500 26.432 5.55579e-20
	+6600 10.6221 1.82785e-08
	+6700 9.4192 1.37487e-07
	+6800 2.06674 0.0312187
	+6900 0.78675 0.267218
	+7000 21.6188 1.7826e-16
	+7100 15.9198 2.52733e-12
	+7200 18.0275 7.36615e-14
	+7300 11.3679 5.23224e-09
	+7400 9.23141 1.88392e-07
	+7500 4.13223 0.000976646
	+7600 17.6919 1.29345e-13
	+7700 18.0695 6.8657e-14
	+7800 94.0917 2.85558e-69
	+7900 9.03252 2.62998e-07
	+8000 28.5957 1.47397e-21
	+8100 1.08416 0.162258
	+8200 58.3445 3.14017e-43
	+8300 1.53284 0.0764453
	+8400 80.8871 1.18855e-59
	+8500 40.4038 3.68553e-30
	+8600 21.7121 1.52441e-16
	+8700 12.1521 1.40396e-09
	+8800 109.771 1.08065e-80
	+8900 36.6258 2.08299e-27
	+9000 5.07259 0.000201697
	+9100 7.24264 5.29484e-06
	+9200 104.924 3.67104e-77
	+9300 1.69153 0.0585798
	+9400 -1.57203 13.9701
	+9500 26.808 2.95681e-20
	+9600 6.37696 2.26198e-05
	+9700 26.4019 5.84344e-20
	+9800 10.7925 1.37357e-08
	+9900 19.2042 1.02335e-14
	+10000 8.02367 1.42851e-06
	+10100 6.7584 1.19293e-05
	+10200 11.1647 7.35692e-09
	+10300 14.8968 1.40575e-11
	+10400 -0.974721 5.12943
	+10500 2.65619 0.0116148
	+10600 -2.58938 76.9701
	+10700 5.46227 0.000104911
	+10800 15.1526 9.15377e-12
	+10900 62.3899 3.54788e-46
	+11000 5.55395 8.99566e-05
	+11100 18.7087 2.34957e-14
	+11200 21.4087 2.53583e-16
	+11300 0.819022 0.253137
	+11400 11.2123 6.79179e-09
	+11500 0.334321 0.570759
	+11600 10.7394 1.50156e-08
	+11700 2.11353 0.028862
	+11800 4.59146 0.000452059
	+11900 51.888 1.5865e-38
	+12000 10.3693 2.79324e-08
	+12100 16.0126 2.16317e-12
	+12200 -0.334964 1.75395
	+12300 -0.715983 3.32339
	+12400 0.186053 0.731919
	+12500 9.22967 1.88943e-07
	+12600 7.11062 6.60731e-06
	+12700 41.0436 1.2601e-30
	+12800 15.7487 3.36776e-12
	+12900 9.11405 2.29382e-07
	+13000 6.82857 1.06047e-05
	+13100 4.83428 0.000300817
	+13200 31.0357 2.46022e-23
	+13300 3.46972 0.00296732
	+13400 2.53767 0.0141694
	+13500 24.74 9.49027e-19
	+13600 1.59642 0.0687122
	+13700 31.5527 1.03361e-23
	+13800 -0.938716 4.82881
	+13900 -0.769421 3.63506
	+14000 7.47804 3.5675e-06
	+14100 -0.0330298 1.05697
	+14200 20.0501 2.47621e-15
	+14300 76.626 1.51084e-56
	+14400 16.5453 8.85167e-13
	+14500 28.688 1.26252e-21
	+14600 186.467 1.45067e-136
	+14700 3.19629 0.00469409
	+14800 0.101764 0.843076
	+14900 3.42964 0.00317367
	+15000 10.7888 1.38204e-08
	+15100 30.6511 4.6897e-23
	+15200 16.9359 4.59673e-13
	+15300 5.3917 0.000118095
	+15400 1.00847 0.184224
	+15500 1.00297 0.18593
	+15600 14.7718 1.73376e-11
	+15700 11.5193 4.05846e-09
	+15800 6.47255 1.92686e-05
	+15900 2.11864 0.0286159
	+16000 8.21571 1.03511e-06
	+16100 12.9515 3.67328e-10
	+16200 17.1046 3.46374e-13
	+16300 3.47016 0.00296513
	+16400 3.67808 0.00209207
	+16500 5.14568 0.000178424
	+16600 24.1145 2.71024e-18
	+16700 5.13797 0.000180746
	+16800 10.9508 1.05319e-08
	+16900 1.80467 0.0484533
	+17000 -2.52178 68.7192
	+17100 11.5068 4.14489e-09
	+17200 116.115 2.58167e-85
	+17300 18.4414 3.67886e-14
	+17400 29.1793 5.53813e-22
	+17500 -4.20312 1153.2
	+17600 13.1926 2.45133e-10
	+17700 2.16087 0.0266586
	+17800 4.78049 0.00032922
	+17900 21.0969 4.2779e-16
	+18000 7.42989 3.86765e-06
	+18100 23.3258 1.01757e-17
	+18200 78.9033 3.31316e-58
	+18300 11.754 2.73766e-09
	+18400 8.25571 9.67938e-07
	+18500 55.6736 2.77102e-41
	+18600 42.0798 2.21585e-31
	+18700 23.2605 1.13528e-17
	+18800 34.6656 5.58008e-26
	+18900 28.4517 1.87674e-21
	+19000 -0.618964 2.82426
	+19100 3.83569 0.00160605
	+19200 0.762226 0.27844
	+19300 0.535981 0.406955
	+19400 5.08361 0.000198002
	+19500 4.97017 0.000239503
	+19600 4.41982 0.000602879
	+19700 34.4577 7.90835e-26
	+19800 15.6236 4.15415e-12
	+19900 2.39653 0.0179542
	+20000 11.8109 2.4884e-09
	+20100 1.29741 0.113463
	+20200 34.7261 5.04167e-26
	+20300 130.162 1.5096e-95
	+20400 17.9182 8.84808e-14
	+20500 17.6535 1.37947e-13
	+20600 12.1477 1.41443e-09
	+20700 7.82887 1.98058e-06
	+20800 82.5414 7.41169e-61
	+20900 8.42364 7.30318e-07
	+21000 105.865 7.57513e-78
	+21100 28.2751 2.52362e-21
	+21200 9.11313 2.29737e-07
	+21300 26.0026 1.14162e-19
	+21400 106.458 2.80084e-78
	+21500 24.7297 9.656e-19
	+21600 49.1589 1.5436e-36
	+21700 21.5478 2.00789e-16
	+21800 4.59193 0.000451701
	+21900 -1.67443 16.588
	+22000 9.33139 1.59306e-07
	+22100 5.24409 0.000151274
	+22200 3.94419 0.00133882
	+22300 -1.74219 18.5849
	+22400 7.228 5.4265e-06
	+22500 9.28775 1.71404e-07
	+22600 50.0838 3.27178e-37
	+22700 5.13158 0.000182695
	+22800 2.31613 0.0205463
	+22900 22.2773 5.90624e-17
	+23000 -0.458017 2.15605
	+23100 26.9823 2.20705e-20
	+23200 13.9033 7.44137e-11
	+23300 27.8267 5.35455e-21
	+23400 18.7829 2.07468e-14
	+23500 5.47779 0.000102216
	+23600 19.4543 6.72784e-15
	+23700 5.97719 4.42293e-05
	+23800 9.40497 1.40808e-07
	+23900 6.61811 1.50942e-05
	+24000 51.4176 3.49218e-38
	+24100 20.7717 7.38102e-16
	+24200 35.9053 6.97566e-27
	+24300 2.28798 0.02154
	+24400 8.00446 1.47529e-06
	+24500 3.61564 0.00232308
	+24600 4.1029 0.00102589
	+24700 5.57991 8.61245e-05
	+24800 5.7568 6.40127e-05
	+24900 -0.853772 4.18755
	+25000 46.1455 2.41946e-34
	+25100 18.1194 6.31376e-14
	+25200 61.2878 2.25312e-45
	+25300 11.5301 3.98558e-09
	+25400 13.6774 1.08699e-10
	+25500 18.7976 2.02401e-14
	+25600 13.5632 1.31649e-10
	+25700 26.5104 4.87074e-20
	+25800 53.5718 9.41429e-40
	+25900 132.629 2.40873e-97
	+26000 47.7728 1.57875e-35
	+26100 50.3768 2.00142e-37
	+26200 13.3329 1.93721e-10
	+26300 33.3346 5.20329e-25
	+26400 55.2836 5.33107e-41
	+26500 11.2975 5.88822e-09
	+26600 11.0535 8.86529e-09
	+26700 25.53 2.52225e-19
	+26800 12.0224 1.74517e-09
	+26900 31.5131 1.10471e-23
	+27000 53.1397 1.94339e-39
	+27100 46.2107 2.16896e-34
	+27200 48.0289 1.02737e-35
	+27300 25.0477 5.66456e-19
	+27400 10.5526 2.05387e-08
	+27500 6.11751 3.49538e-05
	+27600 30.5521 5.53756e-23
	+27700 1.83071 0.0463832
	+27800 4.69006 0.000383149
	+27900 15.6495 3.97735e-12
	+28000 316.357 3.45947e-231
	+28100 35.8449 7.71888e-27
	+28200 22.8233 2.36365e-17
	+28300 6.22574 2.91508e-05
	+28400 22.912 2.03676e-17
	+28500 14.0921 5.42129e-11
	+28600 0.858362 0.236972
	+28700 31.4268 1.27667e-23
	+28800 14.546 2.53195e-11
	+28900 -1.24764 8.10746
	+29000 18.9166 1.65786e-14
	+29100 0.390868 0.51911
	+29200 15.1357 9.41664e-12
	+29300 10.6484 1.74914e-08
	+29400 6.72146 1.26918e-05
	+29500 5.96785 4.49283e-05
	+29600 8.82212 3.74307e-07
	+29700 8.78339 3.99431e-07
	+29800 15.5293 4.86597e-12
	+29900 11.622 3.41633e-09
	+30000 15.0452 1.09598e-11
	+30100 7.79505 2.09618e-06
	+30200 4.00951 0.00119988
	+30300 2.03665 0.0328346
	+30400 13.4994 1.46532e-10
	+30500 97.2162 1.51206e-71
	+30600 14.1128 5.23698e-11
	+30700 40.1572 5.57368e-30
	+30800 76.2306 2.9323e-56
	+30900 5.04841 0.000210044
	+31000 6.86402 9.99249e-06
	+31100 19.3619 7.85562e-15
	+31200 83.2135 2.40062e-61
	+31300 7.99362 1.50236e-06
	+31400 25.7697 1.68728e-19
	+31500 26.3389 6.49419e-20
	+31600 16.5341 9.0186e-13
	+31700 2.86514 0.00818069
	+31800 13.1391 2.68152e-10
	+31900 17.5815 1.55654e-13
	+32000 4.33872 0.000690736
	+32100 20.9826 5.18205e-16
	+32200 39.7647 1.07655e-29
	+32300 115.505 7.18791e-85
	+32400 21.2339 3.39946e-16
	+32500 21.6026 1.83171e-16
	+32600 13.9325 7.08592e-11
	+32700 10.0884 4.4747e-08
	+32800 19.5222 6.00296e-15
	+32900 1.41147 0.0937061
	+33000 -1.2941 8.76455
	+33100 2.20194 0.0248841
	+33200 13.59 1.2587e-10
	+33300 7.27431 5.02093e-06
	+33400 13.5738 1.29324e-10
	+33500 76.6277 1.50635e-56
	+33600 14.3496 3.51986e-11
	+33700 24.7151 9.8954e-19
	+33800 7.11739 6.53271e-06
	+33900 0.639859 0.341879
	+34000 3.81904 0.00165155
	+34100 9.4201 1.37281e-07
	+34200 28.9036 8.79376e-22
	+34300 107.189 8.21531e-79
	+34400 5.54928 9.06644e-05
	+34500 13.7013 1.04433e-10
	+34600 19.1702 1.08349e-14
	+34700 9.13085 2.23008e-07
	+34800 9.0068 2.74592e-07
	+34900 11.359 5.31036e-09
	+35000 28.9334 8.36534e-22
	+35100 124.761 1.2989e-91
	+35200 21.1314 4.03725e-16
	+35300 3.7393 0.00188789
	+35400 2.43018 0.0169688
	+35500 8.2468 9.82505e-07
	+35600 18.022 7.43505e-14
	+35700 17.2224 2.84299e-13
	+35800 -3.07337 173.339
	+35900 -0.563421 2.57302
	+36000 8.84752 3.58692e-07
	+36100 16.4783 9.90486e-13
	+36200 11.3316 5.56085e-09
	+36300 167.821 5.55964e-123
	+36400 40.1892 5.28194e-30
	+36500 18.305 4.625e-14
	+36600 4.26212 0.000785446
	+36700 0.912907 0.216253
	+36800 22.7131 2.84356e-17
	+36900 4.44767 0.000575361
	+37000 7.65456 2.65325e-06
	+37100 38.4451 9.8484e-29
	+37200 25.9126 1.32766e-19
	+37300 22.291 5.77212e-17
	+37400 12.4169 9.00441e-10
	+37500 17.3523 2.28642e-13
	+37600 16.1857 1.61801e-12
	+37700 1.08956 0.160794
	+37800 14.1274 5.10978e-11
	+37900 27.7432 6.15929e-21
	+38000 33.6749 2.94034e-25
	+38100 -2.87237 123.729
	+38200 3.21334 0.00456174
	+38300 16.4969 9.60065e-13
	+38400 14.9357 1.31691e-11
	+38500 14.0486 5.83172e-11
	+38600 34.9968 3.20158e-26
	+38700 11.4242 4.76046e-09
	+38800 13.9821 6.52002e-11
	+38900 -1.28028 8.5638
	+39000 2.14138 0.0275448
	+39100 10.2724 3.2864e-08
	+39200 225.999 2.30866e-165
	+39300 16.9025 4.86146e-13
	+39400 18.3139 4.5563e-14
	+39500 14.2031 4.50071e-11
	+39600 9.57858 1.05234e-07
	+39700 24.3982 1.68371e-18
	+39800 45.0631 1.48685e-33
	+39900 19.7022 4.4384e-15
	+40000 20.5961 9.91019e-16
	+40100 4.49493 0.000531517
	+40200 5.85446 5.43402e-05
	+40300 14.0616 5.70649e-11
	+40400 3.36437 0.00354085
	+40500 41.5768 5.15204e-31
	+40600 -1.76244 19.227
	+40700 14.8162 1.60918e-11
	+40800 69.9959 1.02117e-51
	+40900 11.9552 1.95342e-09
	+41000 4.08442 0.0010582
	+41100 5.91247 4.93012e-05
	+41200 3.77928 0.00176545
	+41300 20.5897 1.00176e-15
	+41400 46.6428 1.05068e-34
	+41500 7.50349 3.41844e-06
	+41600 32.2381 3.27403e-24
	+41700 14.7995 1.65499e-11
	+41800 8.94518 3.04494e-07
	+41900 14.4254 3.09982e-11
	+42000 29.8666 1.74846e-22
	+42100 16.7408 6.37658e-13
	+42200 14.6599 2.09178e-11
	+42300 35.4664 1.45642e-26
	+42400 31.1019 2.20187e-23
	+42500 11.0604 8.76357e-09
	+42600 5.42259 0.000112132
	+42700 63.457 5.92375e-47
	+42800 5.65698 7.56796e-05
	+42900 26.4276 5.59627e-20
	+43000 -2.32539 49.4324
	+43100 1.227 0.127689
	+43200 0.0818667 0.871689
	+43300 6.0591 3.85516e-05
	+43400 3.52123 0.00272171
	+43500 6.53327 1.74026e-05
	+43600 6.91898 9.11243e-06
	+43700 44.6524 2.9612e-33
	+43800 22.5766 3.5751e-17
	+43900 106.515 2.5426e-78
	+44000 18.4088 3.88585e-14
	+44100 7.13893 6.30091e-06
	+44200 9.91692 5.96599e-08
	+44300 53.2609 1.58587e-39
	+44400 142.094 3.06592e-104
	+44500 59.4649 4.79485e-44
	+44600 175.995 6.17638e-129
	+44700 24.6269 1.14741e-18
	+44800 22.5287 3.87419e-17
	+44900 91.1409 4.0302e-67
	+45000 26.7497 3.26031e-20
	+45100 13.1594 2.59176e-10
	+45200 2.51958 0.0146058
	+45300 7.76959 2.18764e-06
	+45400 107.563 4.38266e-79
	+45500 -0.703912 3.25678
	+45600 370.778 7.83906e-271
	+45700 5.13599 0.000181347
	+45800 22.1006 7.94433e-17
	+45900 12.0038 1.80065e-09
	+46000 2.07668 0.0307022
	+46100 5.44234 0.000108478
	+46200 11.6232 3.40964e-09
	+46300 -1.68882 16.9934
	+46400 132.401 3.53222e-97
	+46500 17.1036 3.46971e-13
	+46600 42.894 5.655e-32
	+46700 18.7233 2.29272e-14
	+46800 24.6348 1.13217e-18
	+46900 32.4903 2.1446e-24
	+47000 5.29589 0.000138685
	+47100 -2.05987 31.6654
	+47200 3.66006 0.00215629
	+47300 28.7247 1.1872e-21
	+47400 -1.29534 8.78282
	+47500 6.03594 4.0079e-05
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	+483500 -3.00541 154.666
	+483600 -0.105257 1.1931
	+483700 -1.58696 14.3244
	+483800 5.93314 4.76216e-05
	+483900 2.88462 0.0079177
	+484000 52.5663 5.08526e-39
	+484100 48.369 5.80733e-36
	+484200 11.9941 1.83004e-09
	+484300 35.8336 7.86727e-27
	+484400 12.6859 5.7351e-10
	+484500 9.60705 1.00327e-07
	+484600 4.86599 0.000285238
	+484700 7.51275 3.36572e-06
	+484800 0.726393 0.295688
	+484900 10.8627 1.22096e-08
	+485000 44.9326 1.85058e-33
	+485100 -1.06921 6.01035
	+485200 -2.31557 48.6246
	+485300 18.0692 6.86879e-14
	+485400 8.4283 7.24638e-07
	+485500 12.032 1.71752e-09
	+485600 19.9813 2.77922e-15
	+485700 1.31545 0.110082
	+485800 5.93867 4.71816e-05
	+485900 3.84487 0.00158151
	+486000 94.6239 1.16954e-69
	+486100 0.53629 0.406744
	+486200 2.3035 0.0209863
	+486300 17.4748 1.86147e-13
	+486400 17.5251 1.71085e-13
	+486500 1632.46 0
	+486600 69.0296 5.16492e-51
	+486700 6.26967 2.70796e-05
	+486800 78.6925 4.71835e-58
	+486900 38.5812 7.8381e-29
	+487000 60.0154 1.90447e-44
	+487100 55.5366 3.48696e-41
	+487200 6.06641 3.80815e-05
	+487300 7.03287 7.52783e-06
	+487400 2.40688 0.0176453
	+487500 -0.165765 1.32056
	+487600 73.288 4.08175e-54
	+487700 -1.24397 8.05777
	+487800 26.0944 9.78651e-20
	+487900 37.4598 5.1421e-28
	+488000 4.74313 0.000350516
	+488100 65.1762 3.31249e-48
	+488200 10.1211 4.23603e-08
	+488300 204.736 7.13104e-150
	+488400 0.350436 0.555537
	+488500 -1.32285 9.19756
	+488600 -0.696762 3.21796
	+488700 -2.36478 52.8088
	+488800 7.89477 1.77331e-06
	+488900 7.51176 3.37137e-06
	+489000 0.793935 0.264016
	+489100 4.16393 0.000926065
	+489200 9.97273 5.43279e-08
	+489300 -0.79396 3.7878
	+489400 2.33473 0.0199154
	+489500 14.5639 2.45704e-11
	+489600 7.57719 3.0209e-06
	+489700 1.37851 0.099033
	+489800 0.587777 0.37309
	+489900 97.8658 5.08589e-72
	+490000 3.70321 0.00200572
	+490100 6.75613 1.19747e-05
	+490200 36.9648 1.17959e-27
	+490300 11.9278 2.04544e-09
	+490400 3.74166 0.00188043
	+490500 4.45392 0.000569366
	+490600 16.5817 8.32676e-13
	+490700 1.38519 0.0979283
	+490800 -1.01531 5.49082
	+490900 1.1814 0.137837
	+491000 3.03504 0.00615207
	+491100 -1.24452 8.06512
	+491200 38.8772 4.77074e-29
	+491300 -1.62432 15.2506
	+491400 13.493 1.48109e-10
	+491500 75.5612 9.01257e-56
	+491600 42.4177 1.25716e-31
	+491700 8.50634 6.35726e-07
	+491800 3.23578 0.00439322
	+491900 15.5022 5.09183e-12
	+492000 2.54254 0.014054
	+492100 -0.189354 1.37386
	+492200 55.1918 6.21827e-41
	+492300 2.21838 0.0242072
	+492400 8.78888 3.95768e-07
	+492500 17.4247 2.02472e-13
	+492600 14.2328 4.28211e-11
	+492700 20.5287 1.10963e-15
	+492800 28.9384 8.29542e-22
	+492900 7.81986 2.01075e-06
	+493000 38.2447 1.37837e-28
	+493100 17.0109 4.05382e-13
	+493200 36.4528 2.78413e-27
	+493300 59.1677 7.89421e-44
	+493400 375.206 4.66091e-274
	+493500 44.9354 1.84211e-33
	+493600 27.8859 4.84839e-21
	+493700 21.1895 3.66258e-16
	+493800 3.55524 0.00257078
	+493900 9.43647 1.33562e-07
	+494000 78.5035 6.4784e-58
	+494100 25.4205 3.03067e-19
	+494200 3.17984 0.00482543
	+494300 1.18945 0.13599
	+494400 -0.824003 3.98357
	+494500 3.884 0.00148104
	+494600 26.5592 4.48822e-20
	+494700 9.93209 5.81612e-08
	+494800 21.0784 4.41286e-16
	+494900 0.618972 0.354069
	+495000 3.51434 0.00275336
	+495100 19.9406 2.97575e-15
	+495200 8.54208 5.98736e-07
	+495300 19.8411 3.51639e-15
	+495400 302.945 2.03797e-221
	+495500 24.2428 2.18526e-18
	+495600 11.6954 3.02054e-09
	+495700 11.2004 6.92981e-09
	+495800 12.278 1.13681e-09
	+495900 11.5818 3.6547e-09
	+496000 13.4532 1.58322e-10
	+496100 1.23801 0.125352
	+496200 3.92722 0.00137748
	+496300 5.16645 0.000172317
	+496400 33.7943 2.40662e-25
	+496500 4.32989 0.000701048
	+496600 7.35654 4.37403e-06
	+496700 2.60034 0.0127554
	+496800 2.53435 0.0142485
	+496900 7.19479 5.73736e-06
	+497000 36.4838 2.64321e-27
	+497100 -1.17686 7.19989
	+497200 0.706832 0.305551
	+497300 8.11648 1.22257e-06
	+497400 23.4284 8.56563e-18
	+497500 39.5588 1.52083e-29
	+497600 9.84989 6.67591e-08
	+497700 26.5058 4.90812e-20
	+497800 7.78574 2.12918e-06
	+497900 14.971 1.24124e-11
	+498000 18.9034 1.69489e-14
	+498100 6.20482 3.01919e-05
	+498200 56.0288 1.52735e-41
	+498300 99.529 3.1239e-73
	+498400 24.9032 7.21835e-19
	+498500 96.7357 3.38538e-71
	+498600 112.631 8.91074e-83
	+498700 33.1828 6.71173e-25
	+498800 23.8728 4.06464e-18
	+498900 -1.57514 14.0431
	+499000 -0.323475 1.72047
	+499100 1.83674 0.0459163
	+499200 42.6435 8.60824e-32
	+499300 20.3909 1.39804e-15
	+499400 8.89975 3.28608e-07
	+499500 8.95449 2.99776e-07
	+499600 -4.04423 883.395
	+499700 0.315999 0.588572
	+499800 25.8385 1.50328e-19
	+499900 16.3163 1.29964e-12
	+500000 10.327 2.999e-08
	diff --git a/examples/USER/fep/CH4-CF4/bar01/in.bar01.lmp b/examples/USER/fep/CH4-CF4/bar01/in.bar01.lmp
	new file mode 100644
	index 000000000..48c4e35b2
	--- /dev/null
	+++ b/examples/USER/fep/CH4-CF4/bar01/in.bar01.lmp
	@@ -0,0 +1,89 @@
	+# created by fftool
	+
	+units real
	+boundary p p p
	+
	+atom_style full
	+bond_style harmonic
	+angle_style harmonic
	+special_bonds lj/coul 0.0 0.0 0.5
	+
	+read_data data.0.lmp
	+# read_restart restart.*.lmp
	+# reset_timestep 0
	+
	+pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
	+pair_modify tail yes
	+kspace_style pppm 1.0e-4
	+
	+pair_coeff 1 1 none # C-CF C-CF
	+pair_coeff 1 2 none # C-CF H-D
	+pair_coeff 1 3 none # C-CF FD-
	+pair_coeff 1 4 lj/cut/coul/long 0.0000 1.8708 # C-CF Hw
	+pair_coeff 1 5 lj/cut/coul/long 0.1013 3.3286 # C-CF Ow
	+pair_coeff 2 2 none # H-D H-D
	+pair_coeff 2 3 none # H-D FD-
	+pair_coeff 2 4 lj/cut/coul/long/soft 0.0000 1.5811 1.0 # H-D Hw
	+pair_coeff 2 5 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow
	+pair_coeff 3 3 none # FD- FD-
	+pair_coeff 3 4 lj/cut/coul/long/soft 0.0000 1.7176 0.0 # FD- Hw
	+pair_coeff 3 5 lj/cut/coul/long/soft 0.0908 3.0559 0.0 # FD- Ow
	+pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
	+pair_coeff 4 5 lj/cut/coul/long 0.0000 1.7792 # Hw Ow
	+pair_coeff 5 5 lj/cut/coul/long 0.1554 3.1655 # Ow Ow
	+
	+variable nsteps equal 500000
	+variable nprint equal ${nsteps}/500
	+variable ndump equal ${nsteps}/100
	+# variable nrestart equal ${nsteps}/10
	+
	+variable temp equal 300.0
	+variable press equal 1.0
	+
	+neighbor 2.0 bin
	+
	+timestep 2.0
	+
	+velocity all create ${temp} 12345
	+
	+thermo_style multi
	+thermo ${nprint}
	+
	+fix fSHAKE all shake 0.0001 20 ${nprint} b 3 a 4
	+
	+fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
	+
	+run 200000
	+reset_timestep 0
	+
	+variable dlambda equal 1.0
	+variable minusdl equal -1.0
	+variable dqC equal 0.48v_dlambda-0.24(1.0-v_dlambda)
	+variable dqH equal 0.06*(1.0-v_dlambda)
	+variable dqF equal -0.12*v_dlambda
	+
	+compute cFEP all fep ${temp} &
	+ pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl &
	+ pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda &
	+ atom charge 1 v_dqC &
	+ atom charge 2 v_dqH &
	+ atom charge 3 v_dqF
	+
	+fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar01.lmp
	+
	+
	+# compute cRDF all rdf 100 1 1
	+# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
	+
	+# compute cMSD all msd
	+# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+
	+dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	+dump_modify dCONF element C H F H O
	+
	+# restart ${nrestart} restart.*.lmp
	+
	+run ${nsteps}
	+
	+# write_restart restart.*.lmp
	+write_data data.*.lmp
	diff --git a/examples/USER/fep/CH4-CF4/bar01/log.lammps b/examples/USER/fep/CH4-CF4/bar01/log.lammps
	new file mode 100644
	index 000000000..4752f5b65
	--- /dev/null
	+++ b/examples/USER/fep/CH4-CF4/bar01/log.lammps
	@@ -0,0 +1,6514 @@
	+LAMMPS (11 Nov 2013)
	+# created by fftool
	+
	+units real
	+boundary p p p
	+
	+atom_style full
	+bond_style harmonic
	+angle_style harmonic
	+special_bonds lj/coul 0.0 0.0 0.5
	+
	+read_data data.0.lmp
	+ 1 = max bonds/atom
	+ 28 = max angles/atom
	+ orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
	+ 2 by 2 by 2 MPI processor grid
	+ 1089 atoms
	+ 728 bonds
	+ 388 angles
	+ 8 = max # of 1-2 neighbors
	+ 7 = max # of 1-3 neighbors
	+ 7 = max # of 1-4 neighbors
	+ 8 = 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 yes
	+kspace_style pppm 1.0e-4
	+
	+pair_coeff 1 1 none # C-CF C-CF
	+pair_coeff 1 2 none # C-CF H-D
	+pair_coeff 1 3 none # C-CF FD-
	+pair_coeff 1 4 lj/cut/coul/long 0.0000 1.8708 # C-CF Hw
	+pair_coeff 1 5 lj/cut/coul/long 0.1013 3.3286 # C-CF Ow
	+pair_coeff 2 2 none # H-D H-D
	+pair_coeff 2 3 none # H-D FD-
	+pair_coeff 2 4 lj/cut/coul/long/soft 0.0000 1.5811 1.0 # H-D Hw
	+pair_coeff 2 5 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow
	+pair_coeff 3 3 none # FD- FD-
	+pair_coeff 3 4 lj/cut/coul/long/soft 0.0000 1.7176 0.0 # FD- Hw
	+pair_coeff 3 5 lj/cut/coul/long/soft 0.0908 3.0559 0.0 # FD- Ow
	+pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
	+pair_coeff 4 5 lj/cut/coul/long 0.0000 1.7792 # Hw Ow
	+pair_coeff 5 5 lj/cut/coul/long 0.1554 3.1655 # Ow Ow
	+
	+variable nsteps equal 500000
	+variable nprint equal ${nsteps}/500
	+variable nprint equal 500000/500
	+variable ndump equal ${nsteps}/100
	+variable ndump equal 500000/100
	+# variable nrestart equal ${nsteps}/10
	+
	+variable temp equal 300.0
	+variable press equal 1.0
	+
	+neighbor 2.0 bin
	+
	+timestep 2.0
	+
	+velocity all create ${temp} 12345
	+velocity all create 300 12345
	+
	+thermo_style multi
	+thermo ${nprint}
	+thermo 1000
	+
	+fix fSHAKE all shake 0.0001 20 ${nprint} b 3 a 4
	+fix fSHAKE all shake 0.0001 20 1000 b 3 a 4
	+ 0 = # of size 2 clusters
	+ 0 = # of size 3 clusters
	+ 0 = # 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 200000
	+PPPM initialization ...
	+ G vector (1/distance) = 0.270213
	+ grid = 15 15 15
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0169104
	+ estimated relative force accuracy = 5.09251e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 2744 512
	+SHAKE stats (type/ave/delta) on step 0
	+ 3 1 1.80042e-05
	+ 4 109.47 0.00132295
	+Memory usage per processor = 9.96558 Mbytes
	+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	+TotEng = 794.3599 KinEng = 972.9364 Temp = 448.3516
	+PotEng = -178.5765 E_bond = 0.0000 E_angle = 0.1880
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -201.7235
	+E_coul = 19446.1190 E_long = -19423.1600 Press = 1320.4120
	+Volume = 19438.0383
	+SHAKE stats (type/ave/delta) on step 1000
	+ 3 0.99992 8.39761e-06
	+ 4 109.47 0.000690524
	+---------------- Step 1000 ----- CPU = 2.4168 (sec) ----------------
	+TotEng = -3173.4610 KinEng = 671.9705 Temp = 309.6596
	+PotEng = -3845.4315 E_bond = 0.1341 E_angle = 0.4297
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8097
	+E_coul = 15096.0159 E_long = -19647.8208 Press = -306.0005
	+Volume = 11532.0427
	+SHAKE stats (type/ave/delta) on step 2000
	+ 3 1.00004 5.86753e-06
	+ 4 109.47 0.000507613
	+---------------- Step 2000 ----- CPU = 5.0955 (sec) ----------------
	+TotEng = -3383.4101 KinEng = 640.9076 Temp = 295.3451
	+PotEng = -4024.3177 E_bond = 0.2997 E_angle = 0.5443
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.7141
	+E_coul = 14930.0516 E_long = -19647.9274 Press = -1716.6583
	+Volume = 11151.8732
	+SHAKE stats (type/ave/delta) on step 3000
	+ 3 1.00004 4.2172e-06
	+ 4 109.47 0.000372413
	+---------------- Step 3000 ----- CPU = 7.8085 (sec) ----------------
	+TotEng = -3373.2327 KinEng = 618.1199 Temp = 284.8440
	+PotEng = -3991.3526 E_bond = 0.3981 E_angle = 0.6602
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.7125
	+E_coul = 14928.1913 E_long = -19650.3147 Press = -198.3928
	+Volume = 10752.3327
	+SHAKE stats (type/ave/delta) on step 4000
	+ 3 1 6.91034e-06
	+ 4 109.47 0.000560054
	+---------------- Step 4000 ----- CPU = 10.5733 (sec) ----------------
	+TotEng = -3314.5882 KinEng = 688.2950 Temp = 317.1823
	+PotEng = -4002.8832 E_bond = 0.3510 E_angle = 0.5464
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0465
	+E_coul = 14881.3370 E_long = -19650.1641 Press = 284.1459
	+Volume = 10935.2627
	+SHAKE stats (type/ave/delta) on step 5000
	+ 3 1.00002 9.40274e-06
	+ 4 109.47 0.00115559
	+---------------- Step 5000 ----- CPU = 13.3394 (sec) ----------------
	+TotEng = -3310.0976 KinEng = 661.0995 Temp = 304.6500
	+PotEng = -3971.1970 E_bond = 0.1894 E_angle = 1.0053
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.0390
	+E_coul = 15010.5175 E_long = -19649.9482 Press = -1127.8596
	+Volume = 10764.6954
	+SHAKE stats (type/ave/delta) on step 6000
	+ 3 0.999887 7.3016e-06
	+ 4 109.47 0.000761811
	+---------------- Step 6000 ----- CPU = 16.0613 (sec) ----------------
	+TotEng = -3312.9643 KinEng = 647.4924 Temp = 298.3795
	+PotEng = -3960.4567 E_bond = 0.4837 E_angle = 1.5029
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4571
	+E_coul = 14967.1006 E_long = -19651.0009 Press = -164.4202
	+Volume = 10974.1502
	+SHAKE stats (type/ave/delta) on step 7000
	+ 3 1.00002 1.06079e-05
	+ 4 109.47 0.000928222
	+---------------- Step 7000 ----- CPU = 18.8314 (sec) ----------------
	+TotEng = -3371.3044 KinEng = 653.6852 Temp = 301.2333
	+PotEng = -4024.9896 E_bond = 0.9485 E_angle = 0.6075
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5871
	+E_coul = 14839.5343 E_long = -19648.6670 Press = 408.8103
	+Volume = 10854.1202
	+SHAKE stats (type/ave/delta) on step 8000
	+ 3 1.00002 3.83259e-06
	+ 4 109.47 0.000359604
	+---------------- Step 8000 ----- CPU = 21.6238 (sec) ----------------
	+TotEng = -3379.1628 KinEng = 655.7737 Temp = 302.1957
	+PotEng = -4034.9366 E_bond = 0.3241 E_angle = 0.9763
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4555
	+E_coul = 14874.3560 E_long = -19650.0486 Press = -273.9466
	+Volume = 10682.3825
	+SHAKE stats (type/ave/delta) on step 9000
	+ 3 1.00003 6.28969e-06
	+ 4 109.47 0.000500906
	+---------------- Step 9000 ----- CPU = 24.4408 (sec) ----------------
	+TotEng = -3370.2033 KinEng = 659.5221 Temp = 303.9231
	+PotEng = -4029.7254 E_bond = 0.9146 E_angle = 0.8382
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.8931
	+E_coul = 14833.9288 E_long = -19647.3001 Press = 153.6914
	+Volume = 10968.1971
	+SHAKE stats (type/ave/delta) on step 10000
	+ 3 1.00009 6.67383e-06
	+ 4 109.47 0.000465216
	+---------------- Step 10000 ----- CPU = 27.2003 (sec) ----------------
	+TotEng = -3367.2729 KinEng = 663.1267 Temp = 305.5842
	+PotEng = -4030.3997 E_bond = 0.8680 E_angle = 0.7494
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6937
	+E_coul = 14897.7184 E_long = -19652.4292 Press = -684.6370
	+Volume = 10829.3019
	+SHAKE stats (type/ave/delta) on step 11000
	+ 3 1.00014 5.97169e-06
	+ 4 109.47 0.00057949
	+---------------- Step 11000 ----- CPU = 30.0357 (sec) ----------------
	+TotEng = -3346.8358 KinEng = 639.4945 Temp = 294.6939
	+PotEng = -3986.3303 E_bond = 0.5421 E_angle = 1.6896
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8715
	+E_coul = 14920.6744 E_long = -19650.1078 Press = 215.5195
	+Volume = 10715.2716
	+SHAKE stats (type/ave/delta) on step 12000
	+ 3 0.99998 5.81321e-06
	+ 4 109.47 0.000447755
	+---------------- Step 12000 ----- CPU = 32.8830 (sec) ----------------
	+TotEng = -3367.4938 KinEng = 662.4792 Temp = 305.2858
	+PotEng = -4029.9731 E_bond = 0.2354 E_angle = 2.2818
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2973
	+E_coul = 14850.8719 E_long = -19648.6595 Press = 84.3965
	+Volume = 10780.2885
	+SHAKE stats (type/ave/delta) on step 13000
	+ 3 0.99994 7.67732e-06
	+ 4 109.47 0.000693151
	+---------------- Step 13000 ----- CPU = 35.7128 (sec) ----------------
	+TotEng = -3378.7454 KinEng = 647.4192 Temp = 298.3458
	+PotEng = -4026.1647 E_bond = 0.4236 E_angle = 1.3929
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6188
	+E_coul = 14849.4088 E_long = -19650.0088 Press = -199.5021
	+Volume = 11074.4701
	+SHAKE stats (type/ave/delta) on step 14000
	+ 3 1.00009 4.09448e-06
	+ 4 109.47 0.000392145
	+---------------- Step 14000 ----- CPU = 38.4863 (sec) ----------------
	+TotEng = -3325.9679 KinEng = 670.1345 Temp = 308.8135
	+PotEng = -3996.1023 E_bond = 0.1410 E_angle = 0.8862
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 676.4532
	+E_coul = 14976.8383 E_long = -19650.4210 Press = -1721.9002
	+Volume = 11112.7476
	+SHAKE stats (type/ave/delta) on step 15000
	+ 3 0.99993 3.38071e-06
	+ 4 109.47 0.000368627
	+---------------- Step 15000 ----- CPU = 41.2530 (sec) ----------------
	+TotEng = -3347.3564 KinEng = 644.0366 Temp = 296.7870
	+PotEng = -3991.3930 E_bond = 0.1660 E_angle = 2.2324
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.3886
	+E_coul = 14916.6863 E_long = -19647.8663 Press = -166.5033
	+Volume = 10803.1706
	+SHAKE stats (type/ave/delta) on step 16000
	+ 3 0.999949 8.03825e-06
	+ 4 109.47 0.000910732
	+---------------- Step 16000 ----- CPU = 43.9875 (sec) ----------------
	+TotEng = -3384.4808 KinEng = 640.3449 Temp = 295.0858
	+PotEng = -4024.8257 E_bond = 0.5841 E_angle = 1.8837
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2073
	+E_coul = 14847.8471 E_long = -19649.3479 Press = 311.7078
	+Volume = 10871.4451
	+SHAKE stats (type/ave/delta) on step 17000
	+ 3 0.999811 3.57189e-06
	+ 4 109.47 0.000384467
	+---------------- Step 17000 ----- CPU = 46.7149 (sec) ----------------
	+TotEng = -3385.6088 KinEng = 660.3065 Temp = 304.2845
	+PotEng = -4045.9153 E_bond = 0.6913 E_angle = 1.3177
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.9917
	+E_coul = 14828.4658 E_long = -19652.3818 Press = -280.3319
	+Volume = 11108.7517
	+SHAKE stats (type/ave/delta) on step 18000
	+ 3 0.999963 4.79985e-06
	+ 4 109.47 0.000415286
	+---------------- Step 18000 ----- CPU = 49.4727 (sec) ----------------
	+TotEng = -3367.8361 KinEng = 636.9236 Temp = 293.5092
	+PotEng = -4004.7596 E_bond = 0.3748 E_angle = 2.5246
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.2079
	+E_coul = 14855.9718 E_long = -19648.8388 Press = 652.1486
	+Volume = 10704.1233
	+SHAKE stats (type/ave/delta) on step 19000
	+ 3 1.00016 1.35601e-05
	+ 4 109.47 0.000919537
	+---------------- Step 19000 ----- CPU = 52.2667 (sec) ----------------
	+TotEng = -3344.3781 KinEng = 700.1136 Temp = 322.6286
	+PotEng = -4044.4918 E_bond = 0.4489 E_angle = 1.1290
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.6782
	+E_coul = 14804.9382 E_long = -19650.6860 Press = 1180.9807
	+Volume = 10579.1349
	+SHAKE stats (type/ave/delta) on step 20000
	+ 3 0.999949 3.67546e-06
	+ 4 109.47 0.000370007
	+---------------- Step 20000 ----- CPU = 55.0577 (sec) ----------------
	+TotEng = -3403.7356 KinEng = 641.5924 Temp = 295.6607
	+PotEng = -4045.3281 E_bond = 0.8364 E_angle = 2.3529
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.5902
	+E_coul = 14815.7992 E_long = -19647.9068 Press = 399.2747
	+Volume = 10664.7277
	+SHAKE stats (type/ave/delta) on step 21000
	+ 3 1.00004 1.55599e-05
	+ 4 109.47 0.00163708
	+---------------- Step 21000 ----- CPU = 57.8260 (sec) ----------------
	+TotEng = -3383.7667 KinEng = 679.0848 Temp = 312.9380
	+PotEng = -4062.8515 E_bond = 1.2191 E_angle = 1.1038
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.7192
	+E_coul = 14789.6859 E_long = -19649.5796 Press = 493.7127
	+Volume = 10905.0488
	+SHAKE stats (type/ave/delta) on step 22000
	+ 3 0.999991 5.06802e-06
	+ 4 109.47 0.000477234
	+---------------- Step 22000 ----- CPU = 60.7001 (sec) ----------------
	+TotEng = -3369.1960 KinEng = 640.1332 Temp = 294.9882
	+PotEng = -4009.3293 E_bond = 1.2372 E_angle = 2.9675
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.8635
	+E_coul = 14864.7386 E_long = -19651.1360 Press = 432.7832
	+Volume = 10801.8593
	+SHAKE stats (type/ave/delta) on step 23000
	+ 3 0.999892 3.56016e-06
	+ 4 109.47 0.000372063
	+---------------- Step 23000 ----- CPU = 63.4824 (sec) ----------------
	+TotEng = -3328.0471 KinEng = 663.2047 Temp = 305.6201
	+PotEng = -3991.2518 E_bond = 0.9703 E_angle = 2.6020
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9611
	+E_coul = 14889.9201 E_long = -19648.7054 Press = 402.7994
	+Volume = 10936.4721
	+SHAKE stats (type/ave/delta) on step 24000
	+ 3 0.999875 9.93111e-06
	+ 4 109.47 0.000756403
	+---------------- Step 24000 ----- CPU = 66.1934 (sec) ----------------
	+TotEng = -3404.6500 KinEng = 610.9833 Temp = 281.5553
	+PotEng = -4015.6333 E_bond = 1.2991 E_angle = 2.2083
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.7884
	+E_coul = 14859.9229 E_long = -19648.8520 Press = -149.6261
	+Volume = 10998.4432
	+SHAKE stats (type/ave/delta) on step 25000
	+ 3 0.999978 7.85233e-06
	+ 4 109.47 0.000599151
	+---------------- Step 25000 ----- CPU = 68.9597 (sec) ----------------
	+TotEng = -3401.2798 KinEng = 650.1059 Temp = 299.5839
	+PotEng = -4051.3857 E_bond = 0.6169 E_angle = 1.9154
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.5706
	+E_coul = 14831.3633 E_long = -19646.8519 Press = -201.5235
	+Volume = 10944.0340
	+SHAKE stats (type/ave/delta) on step 26000
	+ 3 0.999947 4.058e-06
	+ 4 109.47 0.000358875
	+---------------- Step 26000 ----- CPU = 71.6483 (sec) ----------------
	+TotEng = -3346.1212 KinEng = 646.7948 Temp = 298.0580
	+PotEng = -3992.9159 E_bond = 0.7782 E_angle = 1.9610
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.8481
	+E_coul = 14946.7729 E_long = -19649.2762 Press = -1149.5862
	+Volume = 11104.8054
	+SHAKE stats (type/ave/delta) on step 27000
	+ 3 1.00002 5.4874e-06
	+ 4 109.47 0.000445182
	+---------------- Step 27000 ----- CPU = 74.3133 (sec) ----------------
	+TotEng = -3360.3144 KinEng = 682.5656 Temp = 314.5421
	+PotEng = -4042.8800 E_bond = 1.0094 E_angle = 2.3488
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.4086
	+E_coul = 14833.6536 E_long = -19650.3004 Press = -360.4000
	+Volume = 11149.5056
	+SHAKE stats (type/ave/delta) on step 28000
	+ 3 1.00002 4.19584e-06
	+ 4 109.47 0.000399011
	+---------------- Step 28000 ----- CPU = 77.0043 (sec) ----------------
	+TotEng = -3343.0219 KinEng = 629.9224 Temp = 290.2829
	+PotEng = -3972.9443 E_bond = 1.0915 E_angle = 3.1758
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2637
	+E_coul = 14917.6381 E_long = -19648.1134 Press = 257.1357
	+Volume = 10881.2305
	+SHAKE stats (type/ave/delta) on step 29000
	+ 3 1.00007 6.75139e-06
	+ 4 109.47 0.000831988
	+---------------- Step 29000 ----- CPU = 79.6720 (sec) ----------------
	+TotEng = -3389.2242 KinEng = 632.8318 Temp = 291.6235
	+PotEng = -4022.0560 E_bond = 1.8125 E_angle = 3.1409
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.2595
	+E_coul = 14851.7747 E_long = -19649.0436 Press = 244.0048
	+Volume = 10829.9822
	+SHAKE stats (type/ave/delta) on step 30000
	+ 3 0.999955 1.08607e-05
	+ 4 109.47 0.000948592
	+---------------- Step 30000 ----- CPU = 82.3543 (sec) ----------------
	+TotEng = -3328.6399 KinEng = 665.9400 Temp = 306.8806
	+PotEng = -3994.5799 E_bond = 1.2565 E_angle = 3.1171
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1385
	+E_coul = 14922.2145 E_long = -19649.3065 Press = -400.7144
	+Volume = 10935.9126
	+SHAKE stats (type/ave/delta) on step 31000
	+ 3 1.00007 3.98945e-06
	+ 4 109.47 0.000346927
	+---------------- Step 31000 ----- CPU = 85.0522 (sec) ----------------
	+TotEng = -3457.2720 KinEng = 606.3702 Temp = 279.4294
	+PotEng = -4063.6422 E_bond = 1.7237 E_angle = 1.9359
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.9102
	+E_coul = 14810.6225 E_long = -19651.8345 Press = -530.3692
	+Volume = 10968.0595
	+SHAKE stats (type/ave/delta) on step 32000
	+ 3 0.999891 1.03401e-05
	+ 4 109.47 0.000910353
	+---------------- Step 32000 ----- CPU = 87.7271 (sec) ----------------
	+TotEng = -3372.7012 KinEng = 638.9879 Temp = 294.4604
	+PotEng = -4011.6891 E_bond = 1.2119 E_angle = 2.3380
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5781
	+E_coul = 14885.1272 E_long = -19647.9442 Press = 44.7476
	+Volume = 10784.9924
	+SHAKE stats (type/ave/delta) on step 33000
	+ 3 0.999949 4.01676e-06
	+ 4 109.47 0.000430043
	+---------------- Step 33000 ----- CPU = 90.5422 (sec) ----------------
	+TotEng = -3380.9680 KinEng = 636.2593 Temp = 293.2030
	+PotEng = -4017.2273 E_bond = 0.3389 E_angle = 2.9324
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6887
	+E_coul = 14867.4551 E_long = -19649.6425 Press = -18.3932
	+Volume = 10983.9409
	+SHAKE stats (type/ave/delta) on step 34000
	+ 3 1.00009 5.03196e-06
	+ 4 109.47 0.000430814
	+---------------- Step 34000 ----- CPU = 93.3792 (sec) ----------------
	+TotEng = -3325.0458 KinEng = 646.7386 Temp = 298.0322
	+PotEng = -3971.7844 E_bond = 0.6454 E_angle = 3.2591
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.6284
	+E_coul = 14976.3446 E_long = -19649.6619 Press = -811.2501
	+Volume = 10774.1621
	+SHAKE stats (type/ave/delta) on step 35000
	+ 3 0.99997 9.18233e-06
	+ 4 109.47 0.000953649
	+---------------- Step 35000 ----- CPU = 96.1776 (sec) ----------------
	+TotEng = -3352.0274 KinEng = 654.6466 Temp = 301.6764
	+PotEng = -4006.6740 E_bond = 2.3241 E_angle = 1.4591
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4347
	+E_coul = 14887.9727 E_long = -19650.8646 Press = 396.3767
	+Volume = 10711.5670
	+SHAKE stats (type/ave/delta) on step 36000
	+ 3 0.999942 5.37537e-06
	+ 4 109.47 0.000548448
	+---------------- Step 36000 ----- CPU = 98.9900 (sec) ----------------
	+TotEng = -3399.6184 KinEng = 635.2486 Temp = 292.7373
	+PotEng = -4034.8670 E_bond = 1.6551 E_angle = 2.4635
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7423
	+E_coul = 14834.3543 E_long = -19649.0823 Press = 495.6994
	+Volume = 10550.8222
	+SHAKE stats (type/ave/delta) on step 37000
	+ 3 0.999948 9.08136e-06
	+ 4 109.47 0.000838074
	+---------------- Step 37000 ----- CPU = 101.7280 (sec) ----------------
	+TotEng = -3362.2709 KinEng = 649.1326 Temp = 299.1353
	+PotEng = -4011.4035 E_bond = 0.5302 E_angle = 2.3864
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.2142
	+E_coul = 14877.8217 E_long = -19649.3560 Press = -96.9902
	+Volume = 11012.8557
	+SHAKE stats (type/ave/delta) on step 38000
	+ 3 1.00001 1.76636e-05
	+ 4 109.47 0.0012825
	+---------------- Step 38000 ----- CPU = 104.4576 (sec) ----------------
	+TotEng = -3341.3536 KinEng = 660.3653 Temp = 304.3116
	+PotEng = -4001.7189 E_bond = 0.4282 E_angle = 1.6435
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1118
	+E_coul = 14877.8591 E_long = -19647.7615 Press = -67.1179
	+Volume = 10863.6938
	+SHAKE stats (type/ave/delta) on step 39000
	+ 3 1.00002 3.93493e-06
	+ 4 109.47 0.000395962
	+---------------- Step 39000 ----- CPU = 107.2260 (sec) ----------------
	+TotEng = -3378.4892 KinEng = 655.4168 Temp = 302.0313
	+PotEng = -4033.9060 E_bond = 0.6898 E_angle = 1.6754
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.6857
	+E_coul = 14921.1039 E_long = -19651.0609 Press = -1389.7187
	+Volume = 10836.4474
	+SHAKE stats (type/ave/delta) on step 40000
	+ 3 0.999944 1.12205e-05
	+ 4 109.47 0.000766062
	+---------------- Step 40000 ----- CPU = 109.9824 (sec) ----------------
	+TotEng = -3363.0972 KinEng = 629.1753 Temp = 289.9386
	+PotEng = -3992.2725 E_bond = 0.8955 E_angle = 2.6122
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.3932
	+E_coul = 14950.6016 E_long = -19649.7750 Press = -1005.1010
	+Volume = 10972.3492
	+SHAKE stats (type/ave/delta) on step 41000
	+ 3 1.00007 4.17357e-06
	+ 4 109.47 0.000389426
	+---------------- Step 41000 ----- CPU = 112.7292 (sec) ----------------
	+TotEng = -3314.9782 KinEng = 649.9645 Temp = 299.5187
	+PotEng = -3964.9426 E_bond = 1.1671 E_angle = 1.3853
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.3636
	+E_coul = 14923.5347 E_long = -19651.3934 Press = -55.6925
	+Volume = 11363.9498
	+SHAKE stats (type/ave/delta) on step 42000
	+ 3 1.00008 6.19551e-06
	+ 4 109.47 0.000676985
	+---------------- Step 42000 ----- CPU = 115.4394 (sec) ----------------
	+TotEng = -3321.3781 KinEng = 695.5401 Temp = 320.5210
	+PotEng = -4016.9182 E_bond = 0.4987 E_angle = 1.1118
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8696
	+E_coul = 14870.4010 E_long = -19648.7993 Press = -43.5313
	+Volume = 10976.0618
	+SHAKE stats (type/ave/delta) on step 43000
	+ 3 1.00004 6.46558e-06
	+ 4 109.47 0.000638551
	+---------------- Step 43000 ----- CPU = 118.1796 (sec) ----------------
	+TotEng = -3366.6496 KinEng = 619.1090 Temp = 285.2998
	+PotEng = -3985.7586 E_bond = 0.4857 E_angle = 2.1756
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.6704
	+E_coul = 14962.4339 E_long = -19651.5242 Press = -819.9458
	+Volume = 10843.9142
	+SHAKE stats (type/ave/delta) on step 44000
	+ 3 1.00001 4.07317e-06
	+ 4 109.47 0.00038668
	+---------------- Step 44000 ----- CPU = 121.1850 (sec) ----------------
	+TotEng = -3302.0413 KinEng = 634.0113 Temp = 292.1671
	+PotEng = -3936.0526 E_bond = 1.6622 E_angle = 1.6069
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.8946
	+E_coul = 14977.2853 E_long = -19646.5016 Press = 293.4498
	+Volume = 10896.8323
	+SHAKE stats (type/ave/delta) on step 45000
	+ 3 0.999961 8.08727e-06
	+ 4 109.47 0.0006673
	+---------------- Step 45000 ----- CPU = 124.0923 (sec) ----------------
	+TotEng = -3277.7954 KinEng = 698.6080 Temp = 321.9348
	+PotEng = -3976.4034 E_bond = 1.5372 E_angle = 3.6368
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.4451
	+E_coul = 14881.2894 E_long = -19650.3119 Press = 1071.8354
	+Volume = 10805.7229
	+SHAKE stats (type/ave/delta) on step 46000
	+ 3 0.999857 4.50142e-06
	+ 4 109.47 0.00039853
	+---------------- Step 46000 ----- CPU = 126.9986 (sec) ----------------
	+TotEng = -3359.0996 KinEng = 647.0639 Temp = 298.1820
	+PotEng = -4006.1634 E_bond = 0.2772 E_angle = 3.1468
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4289
	+E_coul = 14881.9000 E_long = -19651.9163 Press = 619.4437
	+Volume = 10558.6068
	+SHAKE stats (type/ave/delta) on step 47000
	+ 3 0.999963 9.66719e-06
	+ 4 109.47 0.000757561
	+---------------- Step 47000 ----- CPU = 129.8873 (sec) ----------------
	+TotEng = -3356.1999 KinEng = 673.7485 Temp = 310.4789
	+PotEng = -4029.9484 E_bond = 0.8089 E_angle = 2.6166
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.3485
	+E_coul = 14867.9580 E_long = -19649.6804 Press = -139.4333
	+Volume = 10855.1310
	+SHAKE stats (type/ave/delta) on step 48000
	+ 3 1.00004 7.60562e-06
	+ 4 109.47 0.000977303
	+---------------- Step 48000 ----- CPU = 132.7770 (sec) ----------------
	+TotEng = -3396.2579 KinEng = 641.2077 Temp = 295.4834
	+PotEng = -4037.4657 E_bond = 1.5940 E_angle = 2.2474
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.8342
	+E_coul = 14825.3177 E_long = -19649.4589 Press = 553.2234
	+Volume = 10775.0991
	+SHAKE stats (type/ave/delta) on step 49000
	+ 3 1.0001 4.62883e-06
	+ 4 109.47 0.000404548
	+---------------- Step 49000 ----- CPU = 135.6261 (sec) ----------------
	+TotEng = -3319.9440 KinEng = 676.0356 Temp = 311.5329
	+PotEng = -3995.9796 E_bond = 1.0519 E_angle = 0.6918
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7768
	+E_coul = 14894.8110 E_long = -19650.3110 Press = 387.9636
	+Volume = 10921.0360
	+SHAKE stats (type/ave/delta) on step 50000
	+ 3 1.00001 6.17783e-06
	+ 4 109.47 0.000586344
	+---------------- Step 50000 ----- CPU = 138.4711 (sec) ----------------
	+TotEng = -3435.9184 KinEng = 633.9353 Temp = 292.1321
	+PotEng = -4069.8537 E_bond = 1.8374 E_angle = 1.7123
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.5216
	+E_coul = 14813.0859 E_long = -19648.0109 Press = -579.3180
	+Volume = 10764.6909
	+SHAKE stats (type/ave/delta) on step 51000
	+ 3 0.999977 7.92438e-06
	+ 4 109.47 0.000808251
	+---------------- Step 51000 ----- CPU = 141.3574 (sec) ----------------
	+TotEng = -3413.8915 KinEng = 645.5097 Temp = 297.4658
	+PotEng = -4059.4013 E_bond = 2.6563 E_angle = 2.0352
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 835.8212
	+E_coul = 14750.5410 E_long = -19650.4550 Press = 1309.7353
	+Volume = 10760.7834
	+SHAKE stats (type/ave/delta) on step 52000
	+ 3 0.999867 6.05803e-06
	+ 4 109.47 0.000486437
	+---------------- Step 52000 ----- CPU = 144.1738 (sec) ----------------
	+TotEng = -3334.4596 KinEng = 679.3648 Temp = 313.0671
	+PotEng = -4013.8244 E_bond = 1.2393 E_angle = 1.3960
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7579
	+E_coul = 14879.7899 E_long = -19648.0074 Press = -501.4375
	+Volume = 11040.2653
	+SHAKE stats (type/ave/delta) on step 53000
	+ 3 0.99996 1.70716e-05
	+ 4 109.47 0.00092046
	+---------------- Step 53000 ----- CPU = 147.0643 (sec) ----------------
	+TotEng = -3429.5493 KinEng = 631.5624 Temp = 291.0386
	+PotEng = -4061.1117 E_bond = 0.8827 E_angle = 1.2080
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.9728
	+E_coul = 14791.9882 E_long = -19647.1634 Press = 321.4322
	+Volume = 10804.3359
	+SHAKE stats (type/ave/delta) on step 54000
	+ 3 1 4.07593e-06
	+ 4 109.47 0.000355243
	+---------------- Step 54000 ----- CPU = 149.9829 (sec) ----------------
	+TotEng = -3386.6484 KinEng = 670.2097 Temp = 308.8482
	+PotEng = -4056.8581 E_bond = 0.8174 E_angle = 1.7388
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5717
	+E_coul = 14834.4759 E_long = -19651.4618 Press = -297.6565
	+Volume = 10841.4686
	+SHAKE stats (type/ave/delta) on step 55000
	+ 3 1.00003 8.42934e-06
	+ 4 109.47 0.000946109
	+---------------- Step 55000 ----- CPU = 152.8374 (sec) ----------------
	+TotEng = -3403.7826 KinEng = 644.9823 Temp = 297.2228
	+PotEng = -4048.7649 E_bond = 2.2307 E_angle = 1.1697
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7216
	+E_coul = 14850.3193 E_long = -19651.2062 Press = -888.8877
	+Volume = 10990.1601
	+SHAKE stats (type/ave/delta) on step 56000
	+ 3 1.00006 7.79082e-06
	+ 4 109.47 0.000707397
	+---------------- Step 56000 ----- CPU = 155.5640 (sec) ----------------
	+TotEng = -3359.9297 KinEng = 640.9337 Temp = 295.3571
	+PotEng = -4000.8634 E_bond = 1.7344 E_angle = 1.1039
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4523
	+E_coul = 14910.7684 E_long = -19649.9225 Press = -151.1419
	+Volume = 10752.3379
	+SHAKE stats (type/ave/delta) on step 57000
	+ 3 0.999999 4.62584e-06
	+ 4 109.47 0.000521351
	+---------------- Step 57000 ----- CPU = 158.2547 (sec) ----------------
	+TotEng = -3349.9479 KinEng = 662.2341 Temp = 305.1728
	+PotEng = -4012.1820 E_bond = 0.6810 E_angle = 1.3930
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.6681
	+E_coul = 14890.3943 E_long = -19651.3184 Press = 171.5785
	+Volume = 10654.6972
	+SHAKE stats (type/ave/delta) on step 58000
	+ 3 1.00001 4.00894e-06
	+ 4 109.47 0.000372555
	+---------------- Step 58000 ----- CPU = 160.9758 (sec) ----------------
	+TotEng = -3369.3870 KinEng = 659.3551 Temp = 303.8461
	+PotEng = -4028.7421 E_bond = 0.8622 E_angle = 3.0042
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.6605
	+E_coul = 14856.8401 E_long = -19649.1091 Press = 130.7458
	+Volume = 10815.2697
	+SHAKE stats (type/ave/delta) on step 59000
	+ 3 1.00002 7.23853e-06
	+ 4 109.47 0.000604372
	+---------------- Step 59000 ----- CPU = 163.7205 (sec) ----------------
	+TotEng = -3404.4082 KinEng = 651.0588 Temp = 300.0230
	+PotEng = -4055.4670 E_bond = 1.3665 E_angle = 1.1830
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1164
	+E_coul = 14813.6376 E_long = -19651.7706 Press = 127.5496
	+Volume = 10903.8337
	+SHAKE stats (type/ave/delta) on step 60000
	+ 3 0.999888 4.19915e-06
	+ 4 109.47 0.000436824
	+---------------- Step 60000 ----- CPU = 166.4542 (sec) ----------------
	+TotEng = -3382.7876 KinEng = 654.1730 Temp = 301.4581
	+PotEng = -4036.9606 E_bond = 0.7051 E_angle = 1.7830
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.9978
	+E_coul = 14836.6317 E_long = -19650.0782 Press = 292.1945
	+Volume = 10806.5576
	+SHAKE stats (type/ave/delta) on step 61000
	+ 3 0.999982 1.07484e-05
	+ 4 109.47 0.000854094
	+---------------- Step 61000 ----- CPU = 169.2088 (sec) ----------------
	+TotEng = -3381.2498 KinEng = 659.6010 Temp = 303.9594
	+PotEng = -4040.8508 E_bond = 1.6513 E_angle = 2.0573
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.5623
	+E_coul = 14809.6704 E_long = -19645.7921 Press = 377.0800
	+Volume = 10930.4487
	+SHAKE stats (type/ave/delta) on step 62000
	+ 3 1.00007 4.30047e-06
	+ 4 109.47 0.00036361
	+---------------- Step 62000 ----- CPU = 171.9894 (sec) ----------------
	+TotEng = -3320.1601 KinEng = 632.6943 Temp = 291.5602
	+PotEng = -3952.8544 E_bond = 2.0962 E_angle = 2.1903
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5979
	+E_coul = 14962.2498 E_long = -19643.9885 Press = -369.0402
	+Volume = 11103.6941
	+SHAKE stats (type/ave/delta) on step 63000
	+ 3 0.999918 9.83593e-06
	+ 4 109.47 0.000932602
	+---------------- Step 63000 ----- CPU = 174.7336 (sec) ----------------
	+TotEng = -3337.4269 KinEng = 650.4637 Temp = 299.7488
	+PotEng = -3987.8907 E_bond = 1.2610 E_angle = 2.6496
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.1966
	+E_coul = 14837.1748 E_long = -19649.1727 Press = 1658.5461
	+Volume = 10722.6517
	+SHAKE stats (type/ave/delta) on step 64000
	+ 3 0.99999 7.74085e-06
	+ 4 109.47 0.000768463
	+---------------- Step 64000 ----- CPU = 177.5173 (sec) ----------------
	+TotEng = -3358.6724 KinEng = 705.1228 Temp = 324.9369
	+PotEng = -4063.7952 E_bond = 1.3879 E_angle = 2.8676
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9038
	+E_coul = 14809.0216 E_long = -19648.9761 Press = 406.7476
	+Volume = 10616.5291
	+SHAKE stats (type/ave/delta) on step 65000
	+ 3 0.999948 6.89366e-06
	+ 4 109.47 0.000789255
	+---------------- Step 65000 ----- CPU = 180.2964 (sec) ----------------
	+TotEng = -3391.0488 KinEng = 627.7760 Temp = 289.2937
	+PotEng = -4018.8248 E_bond = 1.3366 E_angle = 2.9929
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0671
	+E_coul = 14898.1784 E_long = -19651.3998 Press = -258.0552
	+Volume = 10850.6808
	+SHAKE stats (type/ave/delta) on step 66000
	+ 3 0.999956 6.3685e-06
	+ 4 109.47 0.000606102
	+---------------- Step 66000 ----- CPU = 183.0500 (sec) ----------------
	+TotEng = -3383.0999 KinEng = 679.8995 Temp = 313.3135
	+PotEng = -4062.9994 E_bond = 0.3633 E_angle = 2.6342
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0725
	+E_coul = 14846.7785 E_long = -19647.8479 Press = -1005.8343
	+Volume = 10972.3527
	+SHAKE stats (type/ave/delta) on step 67000
	+ 3 1.00017 6.57787e-06
	+ 4 109.47 0.000613258
	+---------------- Step 67000 ----- CPU = 185.8954 (sec) ----------------
	+TotEng = -3353.8947 KinEng = 658.2153 Temp = 303.3209
	+PotEng = -4012.1100 E_bond = 2.6712 E_angle = 3.1294
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7957
	+E_coul = 14833.1073 E_long = -19647.8137 Press = 545.8774
	+Volume = 10989.0101
	+SHAKE stats (type/ave/delta) on step 68000
	+ 3 1.00001 4.514e-06
	+ 4 109.47 0.000359488
	+---------------- Step 68000 ----- CPU = 188.6798 (sec) ----------------
	+TotEng = -3350.8984 KinEng = 639.4627 Temp = 294.6793
	+PotEng = -3990.3612 E_bond = 2.8544 E_angle = 1.7903
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.8208
	+E_coul = 14901.2511 E_long = -19648.0777 Press = -83.8077
	+Volume = 10893.5459
	+SHAKE stats (type/ave/delta) on step 69000
	+ 3 1.00002 1.12917e-05
	+ 4 109.47 0.000705476
	+---------------- Step 69000 ----- CPU = 191.4314 (sec) ----------------
	+TotEng = -3246.2647 KinEng = 702.6268 Temp = 323.7867
	+PotEng = -3948.8915 E_bond = 1.6825 E_angle = 4.0544
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3689
	+E_coul = 14963.7093 E_long = -19648.7066 Press = -400.8890
	+Volume = 11083.5460
	+SHAKE stats (type/ave/delta) on step 70000
	+ 3 1.00003 9.35205e-06
	+ 4 109.47 0.000707895
	+---------------- Step 70000 ----- CPU = 194.1885 (sec) ----------------
	+TotEng = -3386.7428 KinEng = 631.9511 Temp = 291.2177
	+PotEng = -4018.6938 E_bond = 1.5313 E_angle = 1.0243
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.9092
	+E_coul = 14957.9149 E_long = -19652.0736 Press = -1789.2683
	+Volume = 10902.9677
	+SHAKE stats (type/ave/delta) on step 71000
	+ 3 0.999971 5.55138e-06
	+ 4 109.47 0.000561395
	+---------------- Step 71000 ----- CPU = 196.9283 (sec) ----------------
	+TotEng = -3336.4513 KinEng = 632.9846 Temp = 291.6940
	+PotEng = -3969.4359 E_bond = 3.2303 E_angle = 2.3894
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7047
	+E_coul = 14936.6202 E_long = -19648.3805 Press = -156.3203
	+Volume = 10973.3467
	+SHAKE stats (type/ave/delta) on step 72000
	+ 3 0.9999 3.7283e-06
	+ 4 109.47 0.000368366
	+---------------- Step 72000 ----- CPU = 199.5996 (sec) ----------------
	+TotEng = -3296.3727 KinEng = 667.4197 Temp = 307.5625
	+PotEng = -3963.7924 E_bond = 1.9499 E_angle = 3.0013
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.0168
	+E_coul = 14924.1918 E_long = -19649.9521 Press = 430.9302
	+Volume = 10842.6963
	+SHAKE stats (type/ave/delta) on step 73000
	+ 3 1.00004 5.9219e-06
	+ 4 109.47 0.000518428
	+---------------- Step 73000 ----- CPU = 202.3277 (sec) ----------------
	+TotEng = -3337.1473 KinEng = 641.4126 Temp = 295.5778
	+PotEng = -3978.5599 E_bond = 1.5541 E_angle = 3.1952
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.9325
	+E_coul = 14897.6700 E_long = -19646.9117 Press = 444.6736
	+Volume = 10777.6221
	+SHAKE stats (type/ave/delta) on step 74000
	+ 3 0.999985 3.82509e-06
	+ 4 109.47 0.000370819
	+---------------- Step 74000 ----- CPU = 205.0699 (sec) ----------------
	+TotEng = -3309.3549 KinEng = 648.8001 Temp = 298.9821
	+PotEng = -3958.1550 E_bond = 4.7925 E_angle = 1.3190
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6233
	+E_coul = 14954.6990 E_long = -19649.5888 Press = -139.4960
	+Volume = 10853.9607
	+SHAKE stats (type/ave/delta) on step 75000
	+ 3 0.999992 6.67303e-06
	+ 4 109.47 0.000506785
	+---------------- Step 75000 ----- CPU = 207.8355 (sec) ----------------
	+TotEng = -3341.7735 KinEng = 644.8015 Temp = 297.1395
	+PotEng = -3986.5750 E_bond = 0.3758 E_angle = 4.5230
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7155
	+E_coul = 14935.4853 E_long = -19650.6746 Press = -519.4890
	+Volume = 10928.7043
	+SHAKE stats (type/ave/delta) on step 76000
	+ 3 0.999933 4.77188e-06
	+ 4 109.47 0.000479001
	+---------------- Step 76000 ----- CPU = 210.5895 (sec) ----------------
	+TotEng = -3354.5284 KinEng = 631.2817 Temp = 290.9092
	+PotEng = -3985.8101 E_bond = 3.5677 E_angle = 2.2053
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.2347
	+E_coul = 14948.4421 E_long = -19647.2600 Press = -680.0358
	+Volume = 10874.1492
	+SHAKE stats (type/ave/delta) on step 77000
	+ 3 1.00004 4.14106e-06
	+ 4 109.47 0.00036022
	+---------------- Step 77000 ----- CPU = 213.3196 (sec) ----------------
	+TotEng = -3412.7564 KinEng = 640.9659 Temp = 295.3719
	+PotEng = -4053.7223 E_bond = 3.7378 E_angle = 2.6335
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.3268
	+E_coul = 14802.2239 E_long = -19650.6442 Press = 277.2008
	+Volume = 10848.5689
	+SHAKE stats (type/ave/delta) on step 78000
	+ 3 0.999879 8.79255e-06
	+ 4 109.47 0.000854441
	+---------------- Step 78000 ----- CPU = 216.2703 (sec) ----------------
	+TotEng = -3347.5528 KinEng = 653.3922 Temp = 301.0983
	+PotEng = -4000.9450 E_bond = 2.9820 E_angle = 3.0379
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0105
	+E_coul = 14887.6877 E_long = -19650.6631 Press = 7.4381
	+Volume = 10897.5476
	+SHAKE stats (type/ave/delta) on step 79000
	+ 3 0.999962 1.13109e-05
	+ 4 109.47 0.000860452
	+---------------- Step 79000 ----- CPU = 219.1716 (sec) ----------------
	+TotEng = -3375.5592 KinEng = 662.2232 Temp = 305.1678
	+PotEng = -4037.7824 E_bond = 3.4385 E_angle = 4.1121
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9480
	+E_coul = 14854.6416 E_long = -19651.9226 Press = -485.3622
	+Volume = 10912.8079
	+SHAKE stats (type/ave/delta) on step 80000
	+ 3 1.00004 6.00974e-06
	+ 4 109.47 0.000491283
	+---------------- Step 80000 ----- CPU = 222.0568 (sec) ----------------
	+TotEng = -3376.0841 KinEng = 635.4011 Temp = 292.8075
	+PotEng = -4011.4852 E_bond = 1.3102 E_angle = 5.5890
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.4135
	+E_coul = 14867.0604 E_long = -19648.8583 Press = -244.3461
	+Volume = 10966.3639
	+SHAKE stats (type/ave/delta) on step 81000
	+ 3 1.00003 1.04864e-05
	+ 4 109.47 0.00169411
	+---------------- Step 81000 ----- CPU = 224.9339 (sec) ----------------
	+TotEng = -3370.2976 KinEng = 635.6023 Temp = 292.9003
	+PotEng = -4005.8999 E_bond = 2.2819 E_angle = 3.2535
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.2046
	+E_coul = 14912.1910 E_long = -19648.8309 Press = -782.4998
	+Volume = 10989.4040
	+SHAKE stats (type/ave/delta) on step 82000
	+ 3 1.00007 5.59784e-06
	+ 4 109.47 0.00061806
	+---------------- Step 82000 ----- CPU = 227.7844 (sec) ----------------
	+TotEng = -3357.3846 KinEng = 643.1764 Temp = 296.3906
	+PotEng = -4000.5610 E_bond = 2.6728 E_angle = 4.2017
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4782
	+E_coul = 14895.1308 E_long = -19650.0446 Press = 215.5723
	+Volume = 10711.2604
	+SHAKE stats (type/ave/delta) on step 83000
	+ 3 1.00008 5.36005e-06
	+ 4 109.47 0.000539734
	+---------------- Step 83000 ----- CPU = 230.6684 (sec) ----------------
	+TotEng = -3363.1649 KinEng = 654.9900 Temp = 301.8346
	+PotEng = -4018.1549 E_bond = 1.5317 E_angle = 2.0934
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.1742
	+E_coul = 14822.7172 E_long = -19646.6714 Press = 1193.3694
	+Volume = 10737.6474
	+SHAKE stats (type/ave/delta) on step 84000
	+ 3 0.999984 4.9772e-06
	+ 4 109.47 0.000355905
	+---------------- Step 84000 ----- CPU = 233.5588 (sec) ----------------
	+TotEng = -3336.6346 KinEng = 689.1313 Temp = 317.5677
	+PotEng = -4025.7659 E_bond = 3.3958 E_angle = 2.5252
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.4602
	+E_coul = 14907.4221 E_long = -19649.5692 Press = -682.5146
	+Volume = 10850.9115
	+SHAKE stats (type/ave/delta) on step 85000
	+ 3 0.999985 3.82342e-06
	+ 4 109.47 0.000342875
	+---------------- Step 85000 ----- CPU = 236.4664 (sec) ----------------
	+TotEng = -3411.3666 KinEng = 613.7830 Temp = 282.8454
	+PotEng = -4025.1496 E_bond = 1.1502 E_angle = 3.6505
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3579
	+E_coul = 14903.4636 E_long = -19650.7719 Press = -815.6388
	+Volume = 10762.5431
	+SHAKE stats (type/ave/delta) on step 86000
	+ 3 0.999955 4.74437e-06
	+ 4 109.47 0.000382532
	+---------------- Step 86000 ----- CPU = 239.4076 (sec) ----------------
	+TotEng = -3282.5722 KinEng = 691.1919 Temp = 318.5172
	+PotEng = -3973.7641 E_bond = 2.1555 E_angle = 3.7664
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9124
	+E_coul = 14922.8825 E_long = -19649.4810 Press = 54.9749
	+Volume = 10985.3709
	+SHAKE stats (type/ave/delta) on step 87000
	+ 3 0.999923 6.15209e-06
	+ 4 109.47 0.00055769
	+---------------- Step 87000 ----- CPU = 242.3708 (sec) ----------------
	+TotEng = -3416.3129 KinEng = 613.7221 Temp = 282.8174
	+PotEng = -4030.0350 E_bond = 1.5398 E_angle = 1.1978
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7162
	+E_coul = 14865.7806 E_long = -19649.2695 Press = -521.9586
	+Volume = 11000.4820
	+SHAKE stats (type/ave/delta) on step 88000
	+ 3 0.99999 1.22992e-05
	+ 4 109.47 0.000671977
	+---------------- Step 88000 ----- CPU = 245.3352 (sec) ----------------
	+TotEng = -3331.2454 KinEng = 645.1320 Temp = 297.2918
	+PotEng = -3976.3774 E_bond = 2.9724 E_angle = 2.4561
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.2275
	+E_coul = 14918.2759 E_long = -19649.3092 Press = 164.9132
	+Volume = 10807.6113
	+SHAKE stats (type/ave/delta) on step 89000
	+ 3 1.00005 1.2006e-05
	+ 4 109.47 0.00101567
	+---------------- Step 89000 ----- CPU = 248.3460 (sec) ----------------
	+TotEng = -3387.5429 KinEng = 639.3059 Temp = 294.6070
	+PotEng = -4026.8488 E_bond = 3.6060 E_angle = 2.4392
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4628
	+E_coul = 14878.7285 E_long = -19650.0853 Press = -421.6422
	+Volume = 10938.8491
	+SHAKE stats (type/ave/delta) on step 90000
	+ 3 0.999905 9.94658e-06
	+ 4 109.47 0.00104416
	+---------------- Step 90000 ----- CPU = 251.4640 (sec) ----------------
	+TotEng = -3364.1194 KinEng = 647.8038 Temp = 298.5230
	+PotEng = -4011.9232 E_bond = 2.7988 E_angle = 3.6832
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.0797
	+E_coul = 14874.0736 E_long = -19647.5585 Press = -397.4327
	+Volume = 10944.2586
	+SHAKE stats (type/ave/delta) on step 91000
	+ 3 1.00007 4.31492e-06
	+ 4 109.47 0.000374909
	+---------------- Step 91000 ----- CPU = 254.5535 (sec) ----------------
	+TotEng = -3330.5678 KinEng = 662.4875 Temp = 305.2896
	+PotEng = -3993.0552 E_bond = 1.5080 E_angle = 4.8229
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9075
	+E_coul = 14875.9409 E_long = -19647.2346 Press = 684.4127
	+Volume = 10858.6593
	+SHAKE stats (type/ave/delta) on step 92000
	+ 3 1.00003 9.04154e-06
	+ 4 109.47 0.000707036
	+---------------- Step 92000 ----- CPU = 257.4905 (sec) ----------------
	+TotEng = -3380.4738 KinEng = 633.0359 Temp = 291.7176
	+PotEng = -4013.5097 E_bond = 3.1039 E_angle = 2.3540
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6402
	+E_coul = 14905.4406 E_long = -19650.0484 Press = -542.0944
	+Volume = 10749.8900
	+SHAKE stats (type/ave/delta) on step 93000
	+ 3 1.00002 9.40362e-06
	+ 4 109.47 0.000686355
	+---------------- Step 93000 ----- CPU = 260.5460 (sec) ----------------
	+TotEng = -3360.2516 KinEng = 657.9073 Temp = 303.1789
	+PotEng = -4018.1589 E_bond = 3.0310 E_angle = 2.6817
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1445
	+E_coul = 14870.6026 E_long = -19653.6188 Press = 162.0146
	+Volume = 10894.0725
	+SHAKE stats (type/ave/delta) on step 94000
	+ 3 1.00004 5.80928e-06
	+ 4 109.47 0.00048295
	+---------------- Step 94000 ----- CPU = 263.4782 (sec) ----------------
	+TotEng = -3352.6329 KinEng = 643.4160 Temp = 296.5010
	+PotEng = -3996.0489 E_bond = 1.9616 E_angle = 2.5210
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.2916
	+E_coul = 14830.2524 E_long = -19649.0756 Press = 1144.4590
	+Volume = 10949.2710
	+SHAKE stats (type/ave/delta) on step 95000
	+ 3 1 4.09883e-06
	+ 4 109.47 0.000384042
	+---------------- Step 95000 ----- CPU = 266.3402 (sec) ----------------
	+TotEng = -3314.8833 KinEng = 647.1200 Temp = 298.2079
	+PotEng = -3962.0033 E_bond = 1.9567 E_angle = 4.5405
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9078
	+E_coul = 14982.3274 E_long = -19650.7357 Press = -667.8640
	+Volume = 10975.1492
	+SHAKE stats (type/ave/delta) on step 96000
	+ 3 0.999919 6.39585e-06
	+ 4 109.47 0.000572493
	+---------------- Step 96000 ----- CPU = 269.3079 (sec) ----------------
	+TotEng = -3357.9377 KinEng = 661.6580 Temp = 304.9074
	+PotEng = -4019.5957 E_bond = 2.9241 E_angle = 2.8534
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.5802
	+E_coul = 14846.0837 E_long = -19649.0371 Press = 603.2871
	+Volume = 10718.9435
	+SHAKE stats (type/ave/delta) on step 97000
	+ 3 0.99997 6.59077e-06
	+ 4 109.47 0.000506784
	+---------------- Step 97000 ----- CPU = 272.2561 (sec) ----------------
	+TotEng = -3412.0397 KinEng = 647.9118 Temp = 298.5728
	+PotEng = -4059.9515 E_bond = 1.2696 E_angle = 3.0585
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.0651
	+E_coul = 14875.7264 E_long = -19652.0711 Press = -1219.7350
	+Volume = 10776.1918
	+SHAKE stats (type/ave/delta) on step 98000
	+ 3 0.999974 5.19579e-06
	+ 4 109.47 0.000518367
	+---------------- Step 98000 ----- CPU = 275.2128 (sec) ----------------
	+TotEng = -3337.5021 KinEng = 687.0503 Temp = 316.6087
	+PotEng = -4024.5524 E_bond = 1.0996 E_angle = 4.3927
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7279
	+E_coul = 14878.0550 E_long = -19645.8276 Press = 73.3589
	+Volume = 10676.8273
	+SHAKE stats (type/ave/delta) on step 99000
	+ 3 1.00003 6.32491e-06
	+ 4 109.47 0.00063563
	+---------------- Step 99000 ----- CPU = 278.2059 (sec) ----------------
	+TotEng = -3328.0146 KinEng = 649.9026 Temp = 299.4902
	+PotEng = -3977.9172 E_bond = 2.0342 E_angle = 3.1477
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0845
	+E_coul = 14922.6968 E_long = -19647.8804 Press = -539.3975
	+Volume = 11096.8854
	+SHAKE stats (type/ave/delta) on step 100000
	+ 3 1 9.75298e-06
	+ 4 109.47 0.000815577
	+---------------- Step 100000 ----- CPU = 281.0617 (sec) ----------------
	+TotEng = -3372.9657 KinEng = 640.7649 Temp = 295.2793
	+PotEng = -4013.7306 E_bond = 1.9901 E_angle = 1.4999
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.6520
	+E_coul = 14854.1126 E_long = -19649.9852 Press = 652.5221
	+Volume = 10762.5477
	+SHAKE stats (type/ave/delta) on step 101000
	+ 3 0.999957 9.4617e-06
	+ 4 109.47 0.000826798
	+---------------- Step 101000 ----- CPU = 283.8633 (sec) ----------------
	+TotEng = -3428.8050 KinEng = 646.8846 Temp = 298.0994
	+PotEng = -4075.6896 E_bond = 2.0604 E_angle = 1.0113
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.2442
	+E_coul = 14780.8208 E_long = -19646.8263 Press = 231.2274
	+Volume = 10791.2945
	+SHAKE stats (type/ave/delta) on step 102000
	+ 3 0.999975 8.10774e-06
	+ 4 109.47 0.000620957
	+---------------- Step 102000 ----- CPU = 286.7278 (sec) ----------------
	+TotEng = -3376.2437 KinEng = 648.1526 Temp = 298.6837
	+PotEng = -4024.3964 E_bond = 1.8760 E_angle = 3.3919
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1823
	+E_coul = 14890.4418 E_long = -19649.2884 Press = -657.4331
	+Volume = 10968.6098
	+SHAKE stats (type/ave/delta) on step 103000
	+ 3 1.00003 7.10198e-06
	+ 4 109.47 0.000681074
	+---------------- Step 103000 ----- CPU = 289.5867 (sec) ----------------
	+TotEng = -3325.1214 KinEng = 678.9594 Temp = 312.8802
	+PotEng = -4004.0808 E_bond = 1.7797 E_angle = 3.0403
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3388
	+E_coul = 14895.3586 E_long = -19648.5982 Press = 156.7152
	+Volume = 10748.7610
	+SHAKE stats (type/ave/delta) on step 104000
	+ 3 1.00014 1.01374e-05
	+ 4 109.47 0.000846056
	+---------------- Step 104000 ----- CPU = 292.4492 (sec) ----------------
	+TotEng = -3347.6427 KinEng = 670.4071 Temp = 308.9392
	+PotEng = -4018.0499 E_bond = 2.8129 E_angle = 2.7450
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6453
	+E_coul = 14848.0800 E_long = -19648.3331 Press = 603.9939
	+Volume = 10637.3459
	+SHAKE stats (type/ave/delta) on step 105000
	+ 3 0.999922 5.08099e-06
	+ 4 109.47 0.000765992
	+---------------- Step 105000 ----- CPU = 295.2946 (sec) ----------------
	+TotEng = -3406.5541 KinEng = 633.4420 Temp = 291.9047
	+PotEng = -4039.9961 E_bond = 2.3626 E_angle = 2.3578
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.6806
	+E_coul = 14803.4188 E_long = -19650.8159 Press = 731.7231
	+Volume = 10916.1667
	+SHAKE stats (type/ave/delta) on step 106000
	+ 3 1.00004 1.25529e-05
	+ 4 109.47 0.00113512
	+---------------- Step 106000 ----- CPU = 298.1668 (sec) ----------------
	+TotEng = -3348.6269 KinEng = 665.8581 Temp = 306.8429
	+PotEng = -4014.4851 E_bond = 2.5254 E_angle = 2.7949
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0030
	+E_coul = 14851.0461 E_long = -19650.8544 Press = 1065.8139
	+Volume = 10433.3981
	+SHAKE stats (type/ave/delta) on step 107000
	+ 3 0.999986 5.12199e-06
	+ 4 109.47 0.000498485
	+---------------- Step 107000 ----- CPU = 300.9961 (sec) ----------------
	+TotEng = -3296.0658 KinEng = 655.5517 Temp = 302.0934
	+PotEng = -3951.6175 E_bond = 1.9895 E_angle = 3.8799
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4080
	+E_coul = 14953.9251 E_long = -19646.8200 Press = 590.2177
	+Volume = 10782.1473
	+SHAKE stats (type/ave/delta) on step 108000
	+ 3 0.999919 3.81769e-06
	+ 4 109.47 0.000350375
	+---------------- Step 108000 ----- CPU = 303.8893 (sec) ----------------
	+TotEng = -3339.0905 KinEng = 636.8131 Temp = 293.4582
	+PotEng = -3975.9036 E_bond = 2.6585 E_angle = 2.1743
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8048
	+E_coul = 14917.1857 E_long = -19648.7268 Press = 142.6356
	+Volume = 10700.2265
	+SHAKE stats (type/ave/delta) on step 109000
	+ 3 1.00006 7.36672e-06
	+ 4 109.47 0.000720406
	+---------------- Step 109000 ----- CPU = 306.7383 (sec) ----------------
	+TotEng = -3354.7671 KinEng = 645.3234 Temp = 297.3800
	+PotEng = -4000.0904 E_bond = 1.7741 E_angle = 1.3439
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.0435
	+E_coul = 14860.5906 E_long = -19649.8426 Press = 1033.0898
	+Volume = 10658.0672
	+SHAKE stats (type/ave/delta) on step 110000
	+ 3 1.00009 8.7851e-06
	+ 4 109.47 0.000403342
	+---------------- Step 110000 ----- CPU = 309.5650 (sec) ----------------
	+TotEng = -3354.3889 KinEng = 660.4018 Temp = 304.3285
	+PotEng = -4014.7907 E_bond = 0.7675 E_angle = 2.5278
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5768
	+E_coul = 14917.2851 E_long = -19647.9480 Press = -1029.1293
	+Volume = 10819.0167
	+SHAKE stats (type/ave/delta) on step 111000
	+ 3 1.00007 6.02659e-06
	+ 4 109.47 0.000446882
	+---------------- Step 111000 ----- CPU = 312.5543 (sec) ----------------
	+TotEng = -3389.3768 KinEng = 614.2951 Temp = 283.0814
	+PotEng = -4003.6719 E_bond = 0.9468 E_angle = 4.0070
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7441
	+E_coul = 14918.5610 E_long = -19650.9309 Press = -352.7793
	+Volume = 10735.6075
	+SHAKE stats (type/ave/delta) on step 112000
	+ 3 1.00002 7.13495e-06
	+ 4 109.47 0.000657047
	+---------------- Step 112000 ----- CPU = 315.4121 (sec) ----------------
	+TotEng = -3335.8125 KinEng = 650.3959 Temp = 299.7175
	+PotEng = -3986.2083 E_bond = 1.2843 E_angle = 2.4963
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1745
	+E_coul = 14908.6166 E_long = -19645.7800 Press = 354.8442
	+Volume = 10742.8070
	+SHAKE stats (type/ave/delta) on step 113000
	+ 3 0.999895 3.58812e-06
	+ 4 109.47 0.000392844
	+---------------- Step 113000 ----- CPU = 318.2444 (sec) ----------------
	+TotEng = -3351.5024 KinEng = 667.7221 Temp = 307.7018
	+PotEng = -4019.2245 E_bond = 2.3475 E_angle = 2.1195
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7820
	+E_coul = 14903.5519 E_long = -19651.0254 Press = -1002.1213
	+Volume = 11011.3678
	+SHAKE stats (type/ave/delta) on step 114000
	+ 3 0.999968 4.11216e-06
	+ 4 109.47 0.000358887
	+---------------- Step 114000 ----- CPU = 321.0509 (sec) ----------------
	+TotEng = -3287.5283 KinEng = 670.4867 Temp = 308.9758
	+PotEng = -3958.0150 E_bond = 1.8651 E_angle = 2.8354
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.7148
	+E_coul = 14927.3977 E_long = -19648.8280 Press = 797.5779
	+Volume = 10680.0542
	+SHAKE stats (type/ave/delta) on step 115000
	+ 3 1.00008 4.89044e-06
	+ 4 109.47 0.000416198
	+---------------- Step 115000 ----- CPU = 323.9390 (sec) ----------------
	+TotEng = -3379.3831 KinEng = 663.0737 Temp = 305.5597
	+PotEng = -4042.4568 E_bond = 2.0928 E_angle = 2.0543
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2600
	+E_coul = 14843.0433 E_long = -19652.9073 Press = -109.5606
	+Volume = 10813.7567
	+SHAKE stats (type/ave/delta) on step 116000
	+ 3 0.999949 6.67338e-06
	+ 4 109.47 0.000442962
	+---------------- Step 116000 ----- CPU = 326.7976 (sec) ----------------
	+TotEng = -3408.5080 KinEng = 623.1313 Temp = 287.1533
	+PotEng = -4031.6393 E_bond = 3.0068 E_angle = 2.1078
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4326
	+E_coul = 14845.7238 E_long = -19649.9104 Press = -51.3049
	+Volume = 10937.1065
	+SHAKE stats (type/ave/delta) on step 117000
	+ 3 0.999984 9.78676e-06
	+ 4 109.47 0.000761257
	+---------------- Step 117000 ----- CPU = 329.7154 (sec) ----------------
	+TotEng = -3283.5473 KinEng = 661.3339 Temp = 304.7580
	+PotEng = -3944.8812 E_bond = 2.1367 E_angle = 3.0330
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.8745
	+E_coul = 15010.0507 E_long = -19647.9762 Press = -933.9449
	+Volume = 10854.3014
	+SHAKE stats (type/ave/delta) on step 118000
	+ 3 1.00002 1.08563e-05
	+ 4 109.47 0.000821757
	+---------------- Step 118000 ----- CPU = 332.5940 (sec) ----------------
	+TotEng = -3296.2547 KinEng = 652.3693 Temp = 300.6269
	+PotEng = -3948.6240 E_bond = 1.8071 E_angle = 2.1744
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1554
	+E_coul = 14946.1368 E_long = -19647.8977 Press = 488.5647
	+Volume = 10917.2500
	+SHAKE stats (type/ave/delta) on step 119000
	+ 3 1.00011 9.19604e-06
	+ 4 109.47 0.00104005
	+---------------- Step 119000 ----- CPU = 335.4722 (sec) ----------------
	+TotEng = -3315.2194 KinEng = 669.8728 Temp = 308.6929
	+PotEng = -3985.0922 E_bond = 3.3797 E_angle = 3.1031
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1216
	+E_coul = 14889.9364 E_long = -19649.6330 Press = 135.2995
	+Volume = 11099.6605
	+SHAKE stats (type/ave/delta) on step 120000
	+ 3 0.999958 1.31838e-05
	+ 4 109.47 0.00075364
	+---------------- Step 120000 ----- CPU = 338.4511 (sec) ----------------
	+TotEng = -3402.1577 KinEng = 642.9026 Temp = 296.2644
	+PotEng = -4045.0603 E_bond = 1.9016 E_angle = 4.4790
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.4532
	+E_coul = 14827.6826 E_long = -19649.5768 Press = 253.0993
	+Volume = 10684.7272
	+SHAKE stats (type/ave/delta) on step 121000
	+ 3 1.00002 1.31206e-05
	+ 4 109.47 0.00156765
	+---------------- Step 121000 ----- CPU = 341.3753 (sec) ----------------
	+TotEng = -3358.2161 KinEng = 661.4761 Temp = 304.8235
	+PotEng = -4019.6922 E_bond = 2.0425 E_angle = 4.0841
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1553
	+E_coul = 14863.1493 E_long = -19648.1234 Press = 133.5763
	+Volume = 10752.8225
	+SHAKE stats (type/ave/delta) on step 122000
	+ 3 0.999976 1.39821e-05
	+ 4 109.47 0.00146379
	+---------------- Step 122000 ----- CPU = 344.3216 (sec) ----------------
	+TotEng = -3412.2848 KinEng = 630.4846 Temp = 290.5419
	+PotEng = -4042.7694 E_bond = 1.6751 E_angle = 3.0828
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.1837
	+E_coul = 14796.2420 E_long = -19650.9529 Press = 1362.4039
	+Volume = 10521.9255
	+SHAKE stats (type/ave/delta) on step 123000
	+ 3 1.00003 5.01466e-06
	+ 4 109.47 0.000477134
	+---------------- Step 123000 ----- CPU = 347.4180 (sec) ----------------
	+TotEng = -3298.1104 KinEng = 659.8172 Temp = 304.0591
	+PotEng = -3957.9276 E_bond = 1.1142 E_angle = 2.0119
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.7336
	+E_coul = 14887.2972 E_long = -19647.0845 Press = 1568.8728
	+Volume = 10710.7699
	+SHAKE stats (type/ave/delta) on step 124000
	+ 3 0.999967 3.97737e-06
	+ 4 109.47 0.000389807
	+---------------- Step 124000 ----- CPU = 350.3575 (sec) ----------------
	+TotEng = -3380.9106 KinEng = 655.9856 Temp = 302.2934
	+PotEng = -4036.8962 E_bond = 0.9641 E_angle = 3.1990
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2674
	+E_coul = 14834.6126 E_long = -19649.9393 Press = 91.6377
	+Volume = 10838.4261
	+SHAKE stats (type/ave/delta) on step 125000
	+ 3 1.00009 5.42587e-06
	+ 4 109.47 0.000636644
	+---------------- Step 125000 ----- CPU = 353.2977 (sec) ----------------
	+TotEng = -3310.5518 KinEng = 668.0750 Temp = 307.8644
	+PotEng = -3978.6268 E_bond = 1.1085 E_angle = 2.0047
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.6991
	+E_coul = 14903.3071 E_long = -19649.7462 Press = 921.0017
	+Volume = 10610.5443
	+SHAKE stats (type/ave/delta) on step 126000
	+ 3 0.99995 7.29462e-06
	+ 4 109.47 0.000745187
	+---------------- Step 126000 ----- CPU = 356.1143 (sec) ----------------
	+TotEng = -3336.2063 KinEng = 665.9103 Temp = 306.8669
	+PotEng = -4002.1165 E_bond = 2.0266 E_angle = 2.9695
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.2295
	+E_coul = 14907.1441 E_long = -19649.4863 Press = -163.9683
	+Volume = 10951.0163
	+SHAKE stats (type/ave/delta) on step 127000
	+ 3 1.00007 4.30718e-06
	+ 4 109.47 0.000404014
	+---------------- Step 127000 ----- CPU = 358.8681 (sec) ----------------
	+TotEng = -3311.0276 KinEng = 691.2990 Temp = 318.5666
	+PotEng = -4002.3266 E_bond = 2.8244 E_angle = 2.9947
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5884
	+E_coul = 14866.7273 E_long = -19648.4614 Press = 662.3098
	+Volume = 10807.4695
	+SHAKE stats (type/ave/delta) on step 128000
	+ 3 0.999982 7.13464e-06
	+ 4 109.47 0.000597511
	+---------------- Step 128000 ----- CPU = 361.7496 (sec) ----------------
	+TotEng = -3352.7710 KinEng = 644.6757 Temp = 297.0815
	+PotEng = -3997.4468 E_bond = 2.2142 E_angle = 2.2022
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.0954
	+E_coul = 14882.7711 E_long = -19648.7296 Press = 363.9664
	+Volume = 10888.0054
	+SHAKE stats (type/ave/delta) on step 129000
	+ 3 0.99993 4.0985e-06
	+ 4 109.47 0.000372172
	+---------------- Step 129000 ----- CPU = 364.7123 (sec) ----------------
	+TotEng = -3351.8619 KinEng = 641.2956 Temp = 295.5239
	+PotEng = -3993.1576 E_bond = 1.6266 E_angle = 2.8503
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.7966
	+E_coul = 14834.6614 E_long = -19651.0925 Press = 1127.5247
	+Volume = 10791.4772
	+SHAKE stats (type/ave/delta) on step 130000
	+ 3 1.00001 4.08038e-06
	+ 4 109.47 0.000342904
	+---------------- Step 130000 ----- CPU = 367.5316 (sec) ----------------
	+TotEng = -3399.6920 KinEng = 646.4035 Temp = 297.8777
	+PotEng = -4046.0955 E_bond = 2.3509 E_angle = 3.7676
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5704
	+E_coul = 14839.4612 E_long = -19648.2455 Press = -308.9786
	+Volume = 10853.7158
	+SHAKE stats (type/ave/delta) on step 131000
	+ 3 1.00008 4.33291e-06
	+ 4 109.47 0.000410654
	+---------------- Step 131000 ----- CPU = 370.3582 (sec) ----------------
	+TotEng = -3344.2868 KinEng = 634.1110 Temp = 292.2131
	+PotEng = -3978.3978 E_bond = 1.8194 E_angle = 2.3636
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.8479
	+E_coul = 14872.6584 E_long = -19646.0873 Press = 837.2342
	+Volume = 10872.9023
	+SHAKE stats (type/ave/delta) on step 132000
	+ 3 0.99995 6.33458e-06
	+ 4 109.47 0.000485982
	+---------------- Step 132000 ----- CPU = 373.2135 (sec) ----------------
	+TotEng = -3372.7870 KinEng = 640.2160 Temp = 295.0264
	+PotEng = -4013.0029 E_bond = 1.3283 E_angle = 1.9444
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.2831
	+E_coul = 14817.0276 E_long = -19649.5864 Press = 1729.0361
	+Volume = 10653.4629
	+SHAKE stats (type/ave/delta) on step 133000
	+ 3 0.999927 1.35528e-05
	+ 4 109.47 0.00156091
	+---------------- Step 133000 ----- CPU = 376.0736 (sec) ----------------
	+TotEng = -3333.4193 KinEng = 641.8132 Temp = 295.7624
	+PotEng = -3975.2325 E_bond = 2.4822 E_angle = 0.8728
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2895
	+E_coul = 14936.5572 E_long = -19648.4342 Press = -506.6968
	+Volume = 11052.3324
	+SHAKE stats (type/ave/delta) on step 134000
	+ 3 0.999845 7.44533e-06
	+ 4 109.47 0.000984331
	+---------------- Step 134000 ----- CPU = 378.8744 (sec) ----------------
	+TotEng = -3428.9523 KinEng = 627.1701 Temp = 289.0145
	+PotEng = -4056.1223 E_bond = 1.3941 E_angle = 2.1856
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7932
	+E_coul = 14832.3333 E_long = -19647.8285 Press = -105.2403
	+Volume = 10744.5576
	+SHAKE stats (type/ave/delta) on step 135000
	+ 3 1.00007 1.3242e-05
	+ 4 109.47 0.00126451
	+---------------- Step 135000 ----- CPU = 381.8629 (sec) ----------------
	+TotEng = -3365.7241 KinEng = 661.5519 Temp = 304.8585
	+PotEng = -4027.2760 E_bond = 0.9509 E_angle = 2.1174
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3858
	+E_coul = 14869.8016 E_long = -19649.5317 Press = -182.0388
	+Volume = 10836.7808
	+SHAKE stats (type/ave/delta) on step 136000
	+ 3 1.00003 6.33576e-06
	+ 4 109.47 0.000487276
	+---------------- Step 136000 ----- CPU = 384.6866 (sec) ----------------
	+TotEng = -3316.3337 KinEng = 645.5406 Temp = 297.4801
	+PotEng = -3961.8743 E_bond = 1.7902 E_angle = 1.6367
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6286
	+E_coul = 14928.9169 E_long = -19649.8467 Press = 333.1572
	+Volume = 10888.0017
	+SHAKE stats (type/ave/delta) on step 137000
	+ 3 0.999912 1.05831e-05
	+ 4 109.47 0.00118487
	+---------------- Step 137000 ----- CPU = 387.5048 (sec) ----------------
	+TotEng = -3415.6512 KinEng = 608.8554 Temp = 280.5747
	+PotEng = -4024.5066 E_bond = 1.1703 E_angle = 3.0160
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1438
	+E_coul = 14880.5243 E_long = -19648.3611 Press = -477.4920
	+Volume = 10809.3650
	+SHAKE stats (type/ave/delta) on step 138000
	+ 3 1.00009 5.60874e-06
	+ 4 109.47 0.000541721
	+---------------- Step 138000 ----- CPU = 390.2782 (sec) ----------------
	+TotEng = -3374.5214 KinEng = 643.4511 Temp = 296.5172
	+PotEng = -4017.9725 E_bond = 1.6446 E_angle = 3.6487
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9833
	+E_coul = 14869.3790 E_long = -19649.6281 Press = 75.3486
	+Volume = 10746.7869
	+SHAKE stats (type/ave/delta) on step 139000
	+ 3 0.99993 4.42581e-06
	+ 4 109.47 0.000360954
	+---------------- Step 139000 ----- CPU = 393.0645 (sec) ----------------
	+TotEng = -3438.6783 KinEng = 615.7623 Temp = 283.7575
	+PotEng = -4054.4406 E_bond = 3.5905 E_angle = 2.2099
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9253
	+E_coul = 14831.3563 E_long = -19648.5226 Press = -610.8051
	+Volume = 10800.6019
	+SHAKE stats (type/ave/delta) on step 140000
	+ 3 1.00004 9.11876e-06
	+ 4 109.47 0.000732383
	+---------------- Step 140000 ----- CPU = 395.8889 (sec) ----------------
	+TotEng = -3317.1708 KinEng = 660.0530 Temp = 304.1677
	+PotEng = -3977.2239 E_bond = 1.7952 E_angle = 3.1246
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.5720
	+E_coul = 14875.9529 E_long = -19649.6686 Press = 780.6966
	+Volume = 10879.1498
	+SHAKE stats (type/ave/delta) on step 141000
	+ 3 1.00014 3.76106e-06
	+ 4 109.47 0.000401348
	+---------------- Step 141000 ----- CPU = 398.6401 (sec) ----------------
	+TotEng = -3395.2103 KinEng = 633.6753 Temp = 292.0123
	+PotEng = -4028.8856 E_bond = 1.2727 E_angle = 2.0187
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7413
	+E_coul = 14882.9956 E_long = -19650.9139 Press = -698.7496
	+Volume = 10972.6122
	+SHAKE stats (type/ave/delta) on step 142000
	+ 3 1.00007 4.14381e-06
	+ 4 109.47 0.000365239
	+---------------- Step 142000 ----- CPU = 401.4117 (sec) ----------------
	+TotEng = -3366.8351 KinEng = 656.6461 Temp = 302.5977
	+PotEng = -4023.4812 E_bond = 0.8123 E_angle = 2.5082
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.6978
	+E_coul = 14803.8860 E_long = -19649.3855 Press = 1446.4985
	+Volume = 10760.7112
	+SHAKE stats (type/ave/delta) on step 143000
	+ 3 1.00001 5.39374e-06
	+ 4 109.47 0.000559923
	+---------------- Step 143000 ----- CPU = 404.2265 (sec) ----------------
	+TotEng = -3318.0999 KinEng = 661.2403 Temp = 304.7149
	+PotEng = -3979.3402 E_bond = 1.7063 E_angle = 2.8734
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3661
	+E_coul = 14893.1256 E_long = -19649.4115 Press = 644.5618
	+Volume = 10847.7284
	+SHAKE stats (type/ave/delta) on step 144000
	+ 3 0.999926 8.96991e-06
	+ 4 109.47 0.000826247
	+---------------- Step 144000 ----- CPU = 407.1079 (sec) ----------------
	+TotEng = -3367.6065 KinEng = 663.7206 Temp = 305.8579
	+PotEng = -4031.3271 E_bond = 2.5585 E_angle = 2.9059
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.4973
	+E_coul = 14819.5269 E_long = -19652.8157 Press = 807.1259
	+Volume = 10844.6772
	+SHAKE stats (type/ave/delta) on step 145000
	+ 3 0.999966 4.72104e-06
	+ 4 109.47 0.000406895
	+---------------- Step 145000 ----- CPU = 409.9807 (sec) ----------------
	+TotEng = -3363.1310 KinEng = 647.4227 Temp = 298.3474
	+PotEng = -4010.5537 E_bond = 4.2644 E_angle = 1.7813
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8629
	+E_coul = 14865.3827 E_long = -19649.8449 Press = -228.6055
	+Volume = 10946.4158
	+SHAKE stats (type/ave/delta) on step 146000
	+ 3 0.999922 5.68648e-06
	+ 4 109.47 0.000444461
	+---------------- Step 146000 ----- CPU = 412.9306 (sec) ----------------
	+TotEng = -3388.9402 KinEng = 634.7987 Temp = 292.5299
	+PotEng = -4023.7389 E_bond = 1.3428 E_angle = 4.7655
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5848
	+E_coul = 14872.2345 E_long = -19650.6665 Press = -407.6983
	+Volume = 10897.8798
	+SHAKE stats (type/ave/delta) on step 147000
	+ 3 1.00006 9.06832e-06
	+ 4 109.47 0.000782622
	+---------------- Step 147000 ----- CPU = 415.7935 (sec) ----------------
	+TotEng = -3372.5911 KinEng = 648.2524 Temp = 298.7298
	+PotEng = -4020.8436 E_bond = 2.3788 E_angle = 2.8823
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3657
	+E_coul = 14894.5418 E_long = -19650.0122 Press = -641.1690
	+Volume = 10804.9997
	+SHAKE stats (type/ave/delta) on step 148000
	+ 3 1.00005 6.36185e-06
	+ 4 109.47 0.000489756
	+---------------- Step 148000 ----- CPU = 418.6001 (sec) ----------------
	+TotEng = -3351.2945 KinEng = 663.4155 Temp = 305.7173
	+PotEng = -4014.7101 E_bond = 1.5541 E_angle = 4.2408
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7845
	+E_coul = 14895.2332 E_long = -19648.5227 Press = -713.3418
	+Volume = 10820.7555
	+SHAKE stats (type/ave/delta) on step 149000
	+ 3 0.999979 3.95698e-06
	+ 4 109.47 0.000376081
	+---------------- Step 149000 ----- CPU = 421.3873 (sec) ----------------
	+TotEng = -3346.1959 KinEng = 664.8123 Temp = 306.3609
	+PotEng = -4011.0081 E_bond = 3.2804 E_angle = 2.1136
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5986
	+E_coul = 14861.5777 E_long = -19651.5784 Press = -11.5196
	+Volume = 10882.8894
	+SHAKE stats (type/ave/delta) on step 150000
	+ 3 1.00007 4.16847e-06
	+ 4 109.47 0.000373606
	+---------------- Step 150000 ----- CPU = 424.2702 (sec) ----------------
	+TotEng = -3360.9602 KinEng = 626.0637 Temp = 288.5047
	+PotEng = -3987.0239 E_bond = 3.3454 E_angle = 2.6133
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.6336
	+E_coul = 14893.2132 E_long = -19646.8293 Press = 116.7254
	+Volume = 10905.9003
	+SHAKE stats (type/ave/delta) on step 151000
	+ 3 1.00004 1.30514e-05
	+ 4 109.47 0.00106338
	+---------------- Step 151000 ----- CPU = 427.1219 (sec) ----------------
	+TotEng = -3357.2064 KinEng = 648.1108 Temp = 298.6645
	+PotEng = -4005.3173 E_bond = 2.6087 E_angle = 4.9465
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9291
	+E_coul = 14888.8226 E_long = -19647.6241 Press = -435.2689
	+Volume = 10956.7062
	+SHAKE stats (type/ave/delta) on step 152000
	+ 3 0.999988 3.63235e-06
	+ 4 109.47 0.000378773
	+---------------- Step 152000 ----- CPU = 429.9736 (sec) ----------------
	+TotEng = -3366.6833 KinEng = 640.7018 Temp = 295.2503
	+PotEng = -4007.3852 E_bond = 2.5931 E_angle = 4.1481
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 813.0516
	+E_coul = 14820.2543 E_long = -19647.4322 Press = 1252.3695
	+Volume = 10761.0608
	+SHAKE stats (type/ave/delta) on step 153000
	+ 3 0.99999 1.18265e-05
	+ 4 109.47 0.00122796
	+---------------- Step 153000 ----- CPU = 432.7753 (sec) ----------------
	+TotEng = -3308.9375 KinEng = 664.8192 Temp = 306.3641
	+PotEng = -3973.7567 E_bond = 1.4978 E_angle = 2.8252
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8637
	+E_coul = 14950.9384 E_long = -19646.8818 Press = -158.1065
	+Volume = 10718.3716
	+SHAKE stats (type/ave/delta) on step 154000
	+ 3 0.999971 4.90208e-06
	+ 4 109.47 0.00046577
	+---------------- Step 154000 ----- CPU = 435.6352 (sec) ----------------
	+TotEng = -3381.6757 KinEng = 629.6654 Temp = 290.1644
	+PotEng = -4011.3411 E_bond = 2.0120 E_angle = 2.1582
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2914
	+E_coul = 14886.6181 E_long = -19648.4208 Press = -207.8094
	+Volume = 10813.6902
	+SHAKE stats (type/ave/delta) on step 155000
	+ 3 1.00014 9.85129e-06
	+ 4 109.47 0.000686275
	+---------------- Step 155000 ----- CPU = 438.5049 (sec) ----------------
	+TotEng = -3308.4686 KinEng = 703.2829 Temp = 324.0891
	+PotEng = -4011.7515 E_bond = 3.7407 E_angle = 5.1863
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.2712
	+E_coul = 14818.9903 E_long = -19647.9401 Press = 606.6825
	+Volume = 10975.1780
	+SHAKE stats (type/ave/delta) on step 156000
	+ 3 1.00001 4.96894e-06
	+ 4 109.47 0.000504239
	+---------------- Step 156000 ----- CPU = 441.5420 (sec) ----------------
	+TotEng = -3355.6833 KinEng = 660.7024 Temp = 304.4670
	+PotEng = -4016.3857 E_bond = 4.0138 E_angle = 3.9287
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.5701
	+E_coul = 14885.6876 E_long = -19649.5860 Press = -443.0860
	+Volume = 10935.8670
	+SHAKE stats (type/ave/delta) on step 157000
	+ 3 0.999999 5.84259e-06
	+ 4 109.47 0.000672126
	+---------------- Step 157000 ----- CPU = 444.3503 (sec) ----------------
	+TotEng = -3391.9629 KinEng = 626.0699 Temp = 288.5075
	+PotEng = -4018.0328 E_bond = 2.4217 E_angle = 4.1145
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.1254
	+E_coul = 14834.0988 E_long = -19645.7933 Press = 85.9101
	+Volume = 10938.8479
	+SHAKE stats (type/ave/delta) on step 158000
	+ 3 1.00015 1.22356e-05
	+ 4 109.47 0.00111328
	+---------------- Step 158000 ----- CPU = 447.2166 (sec) ----------------
	+TotEng = -3270.1383 KinEng = 666.1550 Temp = 306.9797
	+PotEng = -3936.2933 E_bond = 7.4240 E_angle = 4.3334
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1171
	+E_coul = 14956.0884 E_long = -19648.2562 Press = 719.6416
	+Volume = 10778.0284
	+SHAKE stats (type/ave/delta) on step 159000
	+ 3 0.999855 1.06391e-05
	+ 4 109.47 0.000944476
	+---------------- Step 159000 ----- CPU = 449.9883 (sec) ----------------
	+TotEng = -3360.7954 KinEng = 642.2085 Temp = 295.9446
	+PotEng = -4003.0039 E_bond = 4.5873 E_angle = 4.2517
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0479
	+E_coul = 14877.1313 E_long = -19645.0221 Press = -500.8303
	+Volume = 10946.5130
	+SHAKE stats (type/ave/delta) on step 160000
	+ 3 1.00002 5.38479e-06
	+ 4 109.47 0.000465828
	+---------------- Step 160000 ----- CPU = 452.8063 (sec) ----------------
	+TotEng = -3366.5632 KinEng = 639.1064 Temp = 294.5150
	+PotEng = -4005.6696 E_bond = 2.1337 E_angle = 5.7508
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3357
	+E_coul = 14854.6193 E_long = -19650.5090 Press = 567.0527
	+Volume = 10813.2235
	+SHAKE stats (type/ave/delta) on step 161000
	+ 3 1.00001 6.22225e-06
	+ 4 109.47 0.000673283
	+---------------- Step 161000 ----- CPU = 455.6015 (sec) ----------------
	+TotEng = -3405.1737 KinEng = 664.9182 Temp = 306.4097
	+PotEng = -4070.0919 E_bond = 3.8302 E_angle = 3.8066
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.2219
	+E_coul = 14791.8774 E_long = -19648.8280 Press = 120.9195
	+Volume = 10787.8068
	+SHAKE stats (type/ave/delta) on step 162000
	+ 3 0.999781 1.14142e-05
	+ 4 109.47 0.00137064
	+---------------- Step 162000 ----- CPU = 458.4733 (sec) ----------------
	+TotEng = -3319.0412 KinEng = 657.5405 Temp = 303.0099
	+PotEng = -3976.5818 E_bond = 4.3882 E_angle = 3.1552
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5127
	+E_coul = 14920.4579 E_long = -19649.0958 Press = 235.6901
	+Volume = 10879.2516
	+SHAKE stats (type/ave/delta) on step 163000
	+ 3 0.999853 4.92631e-06
	+ 4 109.47 0.000467988
	+---------------- Step 163000 ----- CPU = 461.3210 (sec) ----------------
	+TotEng = -3322.5029 KinEng = 666.8716 Temp = 307.3099
	+PotEng = -3989.3745 E_bond = 3.1016 E_angle = 4.0560
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4231
	+E_coul = 14892.4036 E_long = -19648.3588 Press = 352.6104
	+Volume = 10767.7260
	+SHAKE stats (type/ave/delta) on step 164000
	+ 3 0.999958 4.84595e-06
	+ 4 109.47 0.000346712
	+---------------- Step 164000 ----- CPU = 464.1309 (sec) ----------------
	+TotEng = -3356.7181 KinEng = 642.5990 Temp = 296.1245
	+PotEng = -3999.3172 E_bond = 6.2999 E_angle = 3.2443
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.2856
	+E_coul = 14831.0204 E_long = -19647.1674 Press = 684.8848
	+Volume = 10870.4946
	+SHAKE stats (type/ave/delta) on step 165000
	+ 3 1.00011 4.76015e-06
	+ 4 109.47 0.000471125
	+---------------- Step 165000 ----- CPU = 467.0843 (sec) ----------------
	+TotEng = -3400.3435 KinEng = 635.3870 Temp = 292.8011
	+PotEng = -4035.7305 E_bond = 2.0425 E_angle = 4.5171
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8586
	+E_coul = 14854.8063 E_long = -19649.9549 Press = -14.4934
	+Volume = 10781.1342
	+SHAKE stats (type/ave/delta) on step 166000
	+ 3 1.00002 1.05397e-05
	+ 4 109.47 0.0013096
	+---------------- Step 166000 ----- CPU = 469.9978 (sec) ----------------
	+TotEng = -3381.5103 KinEng = 661.7364 Temp = 304.9435
	+PotEng = -4043.2467 E_bond = 1.7213 E_angle = 3.6799
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7510
	+E_coul = 14833.0702 E_long = -19649.4692 Press = -132.8964
	+Volume = 10943.7497
	+SHAKE stats (type/ave/delta) on step 167000
	+ 3 1.00003 3.96149e-06
	+ 4 109.47 0.000354541
	+---------------- Step 167000 ----- CPU = 472.9328 (sec) ----------------
	+TotEng = -3382.5886 KinEng = 656.3248 Temp = 302.4497
	+PotEng = -4038.9134 E_bond = 2.7113 E_angle = 2.7869
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5403
	+E_coul = 14851.9555 E_long = -19646.9075 Press = -535.6958
	+Volume = 10988.5721
	+SHAKE stats (type/ave/delta) on step 168000
	+ 3 1 3.86783e-06
	+ 4 109.47 0.000343873
	+---------------- Step 168000 ----- CPU = 475.6888 (sec) ----------------
	+TotEng = -3323.8134 KinEng = 674.6785 Temp = 310.9075
	+PotEng = -3998.4919 E_bond = 4.2913 E_angle = 2.9879
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4156
	+E_coul = 14903.3512 E_long = -19651.5378 Press = 83.6382
	+Volume = 10699.6339
	+SHAKE stats (type/ave/delta) on step 169000
	+ 3 1.00006 7.00205e-06
	+ 4 109.47 0.000699791
	+---------------- Step 169000 ----- CPU = 478.5111 (sec) ----------------
	+TotEng = -3461.4633 KinEng = 619.4801 Temp = 285.4708
	+PotEng = -4080.9434 E_bond = 1.7451 E_angle = 4.7411
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 843.9077
	+E_coul = 14717.8319 E_long = -19649.1691 Press = 1229.8643
	+Volume = 10781.4914
	+SHAKE stats (type/ave/delta) on step 170000
	+ 3 1 5.39376e-06
	+ 4 109.47 0.000674067
	+---------------- Step 170000 ----- CPU = 481.3298 (sec) ----------------
	+TotEng = -3349.5712 KinEng = 665.1564 Temp = 306.5195
	+PotEng = -4014.7276 E_bond = 2.3987 E_angle = 5.1528
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4772
	+E_coul = 14879.6861 E_long = -19650.4424 Press = -110.1543
	+Volume = 10813.1106
	+SHAKE stats (type/ave/delta) on step 171000
	+ 3 1.00008 4.69246e-06
	+ 4 109.47 0.000387361
	+---------------- Step 171000 ----- CPU = 484.1609 (sec) ----------------
	+TotEng = -3407.6162 KinEng = 639.7903 Temp = 294.8302
	+PotEng = -4047.4065 E_bond = 1.7437 E_angle = 4.6063
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2680
	+E_coul = 14868.3609 E_long = -19650.3853 Press = -1086.9516
	+Volume = 10944.2745
	+SHAKE stats (type/ave/delta) on step 172000
	+ 3 1.00004 7.91088e-06
	+ 4 109.47 0.00073022
	+---------------- Step 172000 ----- CPU = 486.9918 (sec) ----------------
	+TotEng = -3323.5308 KinEng = 636.7179 Temp = 293.4144
	+PotEng = -3960.2487 E_bond = 5.8167 E_angle = 2.9217
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.8304
	+E_coul = 14891.8083 E_long = -19647.6257 Press = 639.0551
	+Volume = 11169.6696
	+SHAKE stats (type/ave/delta) on step 173000
	+ 3 1.00005 1.69305e-05
	+ 4 109.47 0.00113597
	+---------------- Step 173000 ----- CPU = 489.8023 (sec) ----------------
	+TotEng = -3359.5374 KinEng = 645.9471 Temp = 297.6674
	+PotEng = -4005.4846 E_bond = 4.0073 E_angle = 3.9895
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8045
	+E_coul = 14882.2495 E_long = -19650.5353 Press = -148.0193
	+Volume = 11054.7705
	+SHAKE stats (type/ave/delta) on step 174000
	+ 3 0.999958 3.48992e-06
	+ 4 109.47 0.000369613
	+---------------- Step 174000 ----- CPU = 492.6193 (sec) ----------------
	+TotEng = -3353.2452 KinEng = 685.6374 Temp = 315.9576
	+PotEng = -4038.8826 E_bond = 2.6406 E_angle = 4.0627
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.2627
	+E_coul = 14873.2560 E_long = -19650.1045 Press = -591.1497
	+Volume = 10873.9607
	+SHAKE stats (type/ave/delta) on step 175000
	+ 3 0.999971 3.78085e-06
	+ 4 109.47 0.000375923
	+---------------- Step 175000 ----- CPU = 495.4571 (sec) ----------------
	+TotEng = -3361.6846 KinEng = 666.6370 Temp = 307.2018
	+PotEng = -4028.3216 E_bond = 5.7084 E_angle = 4.5399
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.6078
	+E_coul = 14792.7533 E_long = -19648.9311 Press = 1416.1106
	+Volume = 10672.7540
	+SHAKE stats (type/ave/delta) on step 176000
	+ 3 1.00002 5.84469e-06
	+ 4 109.47 0.000513454
	+---------------- Step 176000 ----- CPU = 498.3004 (sec) ----------------
	+TotEng = -3346.1688 KinEng = 647.1041 Temp = 298.2006
	+PotEng = -3993.2729 E_bond = 7.5713 E_angle = 3.5178
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8986
	+E_coul = 14928.8066 E_long = -19652.0672 Press = -628.9236
	+Volume = 10995.9604
	+SHAKE stats (type/ave/delta) on step 177000
	+ 3 1.00007 4.44462e-06
	+ 4 109.47 0.000442066
	+---------------- Step 177000 ----- CPU = 501.1011 (sec) ----------------
	+TotEng = -3394.1907 KinEng = 660.1516 Temp = 304.2132
	+PotEng = -4054.3423 E_bond = 2.5959 E_angle = 5.6859
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.9653
	+E_coul = 14788.6648 E_long = -19646.2542 Press = -114.6074
	+Volume = 11178.4924
	+SHAKE stats (type/ave/delta) on step 178000
	+ 3 1.00009 1.11355e-05
	+ 4 109.47 0.000821984
	+---------------- Step 178000 ----- CPU = 503.9511 (sec) ----------------
	+TotEng = -3331.2139 KinEng = 662.7695 Temp = 305.4195
	+PotEng = -3993.9834 E_bond = 3.6704 E_angle = 3.4503
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.4285
	+E_coul = 14869.1797 E_long = -19648.7123 Press = 1130.2103
	+Volume = 10572.9596
	+SHAKE stats (type/ave/delta) on step 179000
	+ 3 0.999997 4.14248e-06
	+ 4 109.47 0.000390946
	+---------------- Step 179000 ----- CPU = 506.9704 (sec) ----------------
	+TotEng = -3341.6872 KinEng = 668.3532 Temp = 307.9926
	+PotEng = -4010.0404 E_bond = 2.8992 E_angle = 2.3141
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.3851
	+E_coul = 14892.8858 E_long = -19649.5246 Press = -270.9834
	+Volume = 10724.1440
	+SHAKE stats (type/ave/delta) on step 180000
	+ 3 1.00011 3.75722e-06
	+ 4 109.47 0.000379465
	+---------------- Step 180000 ----- CPU = 509.8427 (sec) ----------------
	+TotEng = -3366.5997 KinEng = 666.9737 Temp = 307.3570
	+PotEng = -4033.5734 E_bond = 2.1157 E_angle = 2.5244
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.1644
	+E_coul = 14813.8418 E_long = -19651.2197 Press = 623.8128
	+Volume = 10762.4335
	+SHAKE stats (type/ave/delta) on step 181000
	+ 3 0.999863 3.70455e-06
	+ 4 109.47 0.000391085
	+---------------- Step 181000 ----- CPU = 512.6390 (sec) ----------------
	+TotEng = -3330.8343 KinEng = 635.2548 Temp = 292.7401
	+PotEng = -3966.0891 E_bond = 2.7289 E_angle = 4.3942
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5692
	+E_coul = 14966.9904 E_long = -19649.7718 Press = -747.3597
	+Volume = 11090.5070
	+SHAKE stats (type/ave/delta) on step 182000
	+ 3 0.999931 1.46646e-05
	+ 4 109.47 0.00145182
	+---------------- Step 182000 ----- CPU = 515.4055 (sec) ----------------
	+TotEng = -3344.0330 KinEng = 667.4476 Temp = 307.5753
	+PotEng = -4011.4807 E_bond = 3.6664 E_angle = 5.3966
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1396
	+E_coul = 14898.0227 E_long = -19649.7061 Press = -567.1677
	+Volume = 11044.8466
	+SHAKE stats (type/ave/delta) on step 183000
	+ 3 1.00002 1.18153e-05
	+ 4 109.47 0.000628352
	+---------------- Step 183000 ----- CPU = 518.2471 (sec) ----------------
	+TotEng = -3340.1773 KinEng = 665.2160 Temp = 306.5470
	+PotEng = -4005.3933 E_bond = 2.1244 E_angle = 6.1628
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.7607
	+E_coul = 14925.8553 E_long = -19648.2965 Press = -589.3159
	+Volume = 10703.3279
	+SHAKE stats (type/ave/delta) on step 184000
	+ 3 1.00005 8.52875e-06
	+ 4 109.47 0.000878587
	+---------------- Step 184000 ----- CPU = 521.0532 (sec) ----------------
	+TotEng = -3271.3435 KinEng = 695.4975 Temp = 320.5014
	+PotEng = -3966.8409 E_bond = 3.1405 E_angle = 6.4107
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.9345
	+E_coul = 14948.4673 E_long = -19651.7939 Press = -303.0966
	+Volume = 10971.5940
	+SHAKE stats (type/ave/delta) on step 185000
	+ 3 0.999964 5.35612e-06
	+ 4 109.47 0.000509102
	+---------------- Step 185000 ----- CPU = 523.8909 (sec) ----------------
	+TotEng = -3378.9136 KinEng = 639.0441 Temp = 294.4863
	+PotEng = -4017.9577 E_bond = 2.4923 E_angle = 5.7079
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.6160
	+E_coul = 14827.1779 E_long = -19647.9517 Press = 314.4065
	+Volume = 10918.2679
	+SHAKE stats (type/ave/delta) on step 186000
	+ 3 1.00011 8.69381e-06
	+ 4 109.47 0.000720818
	+---------------- Step 186000 ----- CPU = 526.6461 (sec) ----------------
	+TotEng = -3384.6295 KinEng = 662.6576 Temp = 305.3680
	+PotEng = -4047.2871 E_bond = 5.9882 E_angle = 5.2242
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.0524
	+E_coul = 14787.1593 E_long = -19648.7112 Press = 660.9131
	+Volume = 10801.6208
	+SHAKE stats (type/ave/delta) on step 187000
	+ 3 0.999985 1.1111e-05
	+ 4 109.47 0.00128569
	+---------------- Step 187000 ----- CPU = 529.3975 (sec) ----------------
	+TotEng = -3325.9669 KinEng = 611.5803 Temp = 281.8304
	+PotEng = -3937.5472 E_bond = 2.1214 E_angle = 4.5050
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5919
	+E_coul = 14952.5713 E_long = -19650.3367 Press = 636.0016
	+Volume = 10829.6709
	+SHAKE stats (type/ave/delta) on step 188000
	+ 3 0.999962 6.23831e-06
	+ 4 109.47 0.000522223
	+---------------- Step 188000 ----- CPU = 532.1564 (sec) ----------------
	+TotEng = -3355.3212 KinEng = 648.9006 Temp = 299.0285
	+PotEng = -4004.2219 E_bond = 3.8785 E_angle = 5.5144
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7923
	+E_coul = 14921.6145 E_long = -19651.0215 Press = -492.9051
	+Volume = 10638.0611
	+SHAKE stats (type/ave/delta) on step 189000
	+ 3 1 6.53175e-06
	+ 4 109.47 0.000566967
	+---------------- Step 189000 ----- CPU = 535.0676 (sec) ----------------
	+TotEng = -3345.9834 KinEng = 646.4622 Temp = 297.9048
	+PotEng = -3992.4457 E_bond = 2.6449 E_angle = 4.5441
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7523
	+E_coul = 14906.5084 E_long = -19648.8954 Press = 175.1026
	+Volume = 10652.1734
	+SHAKE stats (type/ave/delta) on step 190000
	+ 3 1.00007 1.25712e-05
	+ 4 109.47 0.000909027
	+---------------- Step 190000 ----- CPU = 538.0574 (sec) ----------------
	+TotEng = -3389.1440 KinEng = 651.4490 Temp = 300.2028
	+PotEng = -4040.5930 E_bond = 1.8689 E_angle = 6.2687
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.9913
	+E_coul = 14827.5538 E_long = -19650.2756 Press = 134.3224
	+Volume = 10900.1081
	+SHAKE stats (type/ave/delta) on step 191000
	+ 3 0.999947 8.41908e-06
	+ 4 109.47 0.00126922
	+---------------- Step 191000 ----- CPU = 540.9224 (sec) ----------------
	+TotEng = -3359.0558 KinEng = 634.0611 Temp = 292.1900
	+PotEng = -3993.1168 E_bond = 2.4072 E_angle = 5.8683
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.5481
	+E_coul = 14942.8832 E_long = -19647.8237 Press = -1374.8003
	+Volume = 11109.3614
	+SHAKE stats (type/ave/delta) on step 192000
	+ 3 1.00001 6.21202e-06
	+ 4 109.47 0.000460176
	+---------------- Step 192000 ----- CPU = 543.7399 (sec) ----------------
	+TotEng = -3319.9059 KinEng = 652.8817 Temp = 300.8630
	+PotEng = -3972.7876 E_bond = 2.4704 E_angle = 3.5686
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1764
	+E_coul = 14928.7105 E_long = -19650.7135 Press = 109.0262
	+Volume = 11022.8011
	+SHAKE stats (type/ave/delta) on step 193000
	+ 3 1.00013 5.65861e-06
	+ 4 109.47 0.000563803
	+---------------- Step 193000 ----- CPU = 546.5804 (sec) ----------------
	+TotEng = -3295.7079 KinEng = 679.8221 Temp = 313.2778
	+PotEng = -3975.5300 E_bond = 4.0844 E_angle = 2.3172
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8100
	+E_coul = 14904.1830 E_long = -19647.9246 Press = 455.4750
	+Volume = 10782.8661
	+SHAKE stats (type/ave/delta) on step 194000
	+ 3 1.00005 4.98113e-06
	+ 4 109.47 0.000401885
	+---------------- Step 194000 ----- CPU = 549.4132 (sec) ----------------
	+TotEng = -3376.7680 KinEng = 641.2472 Temp = 295.5016
	+PotEng = -4018.0152 E_bond = 2.3424 E_angle = 5.7868
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.0695
	+E_coul = 14877.0642 E_long = -19651.2782 Press = -131.2522
	+Volume = 10782.6826
	+SHAKE stats (type/ave/delta) on step 195000
	+ 3 1.00007 1.39987e-05
	+ 4 109.47 0.00069633
	+---------------- Step 195000 ----- CPU = 552.1554 (sec) ----------------
	+TotEng = -3362.8654 KinEng = 668.9970 Temp = 308.2893
	+PotEng = -4031.8624 E_bond = 4.5424 E_angle = 6.9179
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.4177
	+E_coul = 14832.9975 E_long = -19649.7379 Press = 112.0881
	+Volume = 10878.7038
	+SHAKE stats (type/ave/delta) on step 196000
	+ 3 1.00004 5.57408e-06
	+ 4 109.47 0.000583297
	+---------------- Step 196000 ----- CPU = 555.0298 (sec) ----------------
	+TotEng = -3447.1820 KinEng = 635.9647 Temp = 293.0673
	+PotEng = -4083.1467 E_bond = 3.5789 E_angle = 6.0902
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.2675
	+E_coul = 14808.8109 E_long = -19650.8941 Press = -1245.3164
	+Volume = 11115.2211
	+SHAKE stats (type/ave/delta) on step 197000
	+ 3 0.999949 4.13293e-06
	+ 4 109.47 0.000396586
	+---------------- Step 197000 ----- CPU = 557.8536 (sec) ----------------
	+TotEng = -3341.9297 KinEng = 651.8944 Temp = 300.4080
	+PotEng = -3993.8240 E_bond = 2.6928 E_angle = 4.4119
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3438
	+E_coul = 14914.2370 E_long = -19647.5095 Press = -207.5553
	+Volume = 10753.9797
	+SHAKE stats (type/ave/delta) on step 198000
	+ 3 1.00004 4.33362e-06
	+ 4 109.47 0.000367114
	+---------------- Step 198000 ----- CPU = 560.7260 (sec) ----------------
	+TotEng = -3411.6672 KinEng = 641.6373 Temp = 295.6814
	+PotEng = -4053.3046 E_bond = 3.6284 E_angle = 3.8985
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0359
	+E_coul = 14845.3768 E_long = -19651.2441 Press = -326.6456
	+Volume = 10627.0571
	+SHAKE stats (type/ave/delta) on step 199000
	+ 3 1.00009 1.49957e-05
	+ 4 109.47 0.00115652
	+---------------- Step 199000 ----- CPU = 563.5925 (sec) ----------------
	+TotEng = -3357.5974 KinEng = 690.3107 Temp = 318.1112
	+PotEng = -4047.9081 E_bond = 3.1013 E_angle = 7.4148
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6235
	+E_coul = 14855.9536 E_long = -19649.0013 Press = -1028.9898
	+Volume = 11071.0615
	+SHAKE stats (type/ave/delta) on step 200000
	+ 3 1 1.12024e-05
	+ 4 109.47 0.000821831
	+---------------- Step 200000 ----- CPU = 566.3962 (sec) ----------------
	+TotEng = -3399.9543 KinEng = 641.9649 Temp = 295.8323
	+PotEng = -4041.9192 E_bond = 2.8489 E_angle = 3.4732
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.2726
	+E_coul = 14801.9373 E_long = -19648.4511 Press = 741.0418
	+Volume = 10670.3190
	+Loop time of 566.396 on 8 procs for 200000 steps with 1089 atoms
	+
	+Pair time (%) = 269.98 (47.6663)
	+Bond time (%) = 0.218354 (0.0385515)
	+Kspce time (%) = 109.687 (19.3658)
	+Neigh time (%) = 38.9753 (6.88128)
	+Comm time (%) = 49.7446 (8.78265)
	+Outpt time (%) = 0.0102769 (0.00181444)
	+Other time (%) = 97.7802 (17.2636)
	+
	+FFT time (% of Kspce) = 21.2681 (19.3898)
	+FFT Gflps 3d (1d only) = 5.15683 33.005
	+
	+Nlocal: 136.125 ave 145 max 128 min
	+Histogram: 2 0 0 1 1 1 1 1 0 1
	+Nghost: 4244.12 ave 4314 max 4165 min
	+Histogram: 1 0 1 0 2 1 0 1 1 1
	+Neighs: 50184.2 ave 54159 max 46164 min
	+Histogram: 2 1 0 0 1 1 0 0 1 2
	+
	+Total # of neighbors = 401474
	+Ave neighs/atom = 368.663
	+Ave special neighs/atom = 2.04959
	+Neighbor list builds = 16521
	+Dangerous builds = 2629
	+reset_timestep 0
	+
	+variable dlambda equal 1.0
	+variable minusdl equal -1.0
	+variable dqC equal 0.48v_dlambda-0.24(1.0-v_dlambda)
	+variable dqH equal 0.06*(1.0-v_dlambda)
	+variable dqF equal -0.12*v_dlambda
	+
	+compute cFEP all fep ${temp} pair lj/cut/coul/long/soft lambda 2 45 v_minusdl pair lj/cut/coul/long/soft lambda 3 45 v_dlambda atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF
	+compute cFEP all fep 300 pair lj/cut/coul/long/soft lambda 2 45 v_minusdl pair lj/cut/coul/long/soft lambda 3 45 v_dlambda atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF
	+
	+fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar01.lmp
	+
	+
	+# compute cRDF all rdf 100 1 1
	+# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
	+
	+# compute cMSD all msd
	+# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+
	+dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	+dump dCONF all custom 5000 dump.lammpstrj id mol type element x y z ix iy iz
	+dump_modify dCONF element C H F H O
	+
	+# restart ${nrestart} restart.*.lmp
	+
	+run ${nsteps}
	+run 500000
	+PPPM initialization ...
	+ G vector (1/distance) = 0.268273
	+ grid = 12 12 12
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.025339
	+ estimated relative force accuracy = 7.63077e-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 2-2 4-5
	+ lj/cut/coul/long/soft lambda 3-3 4-5
	+ 1-1 charge
	+ 2-2 charge
	+ 3-3 charge
	+SHAKE stats (type/ave/delta) on step 0
	+ 3 1 1.12024e-05
	+ 4 109.47 0.000821831
	+Memory usage per processor = 10.8916 Mbytes
	+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	+TotEng = -3399.8796 KinEng = 641.9649 Temp = 295.8323
	+PotEng = -4041.8445 E_bond = 2.8489 E_angle = 3.4732
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.2726
	+E_coul = 14661.1872 E_long = -19507.6264 Press = 740.0438
	+Volume = 10670.3190
	+SHAKE stats (type/ave/delta) on step 1000
	+ 3 0.999951 4.05898e-06
	+ 4 109.47 0.000346173
	+---------------- Step 1000 ----- CPU = 2.6073 (sec) ----------------
	+TotEng = -3363.6772 KinEng = 635.4377 Temp = 292.8244
	+PotEng = -3999.1149 E_bond = 2.3030 E_angle = 2.1626
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.3415
	+E_coul = 14738.9677 E_long = -19509.8897 Press = 399.5102
	+Volume = 10867.0299
	+SHAKE stats (type/ave/delta) on step 2000
	+ 3 1.00001 5.1873e-06
	+ 4 109.47 0.000380243
	+---------------- Step 2000 ----- CPU = 5.1769 (sec) ----------------
	+TotEng = -3367.4010 KinEng = 622.7362 Temp = 286.9713
	+PotEng = -3990.1372 E_bond = 2.9239 E_angle = 3.0609
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2594
	+E_coul = 14757.2685 E_long = -19509.6498 Press = -85.3364
	+Volume = 10891.0865
	+SHAKE stats (type/ave/delta) on step 3000
	+ 3 1.00005 1.15308e-05
	+ 4 109.47 0.000922454
	+---------------- Step 3000 ----- CPU = 7.8092 (sec) ----------------
	+TotEng = -3359.3409 KinEng = 632.7500 Temp = 291.5859
	+PotEng = -3992.0909 E_bond = 1.9273 E_angle = 3.9839
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.8659
	+E_coul = 14818.8113 E_long = -19507.6793 Press = -1416.7178
	+Volume = 10962.9582
	+SHAKE stats (type/ave/delta) on step 4000
	+ 3 1.00002 1.72191e-05
	+ 4 109.47 0.00138676
	+---------------- Step 4000 ----- CPU = 10.3829 (sec) ----------------
	+TotEng = -3446.3148 KinEng = 635.1933 Temp = 292.7118
	+PotEng = -4081.5081 E_bond = 4.6443 E_angle = 4.1402
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7427
	+E_coul = 14670.3124 E_long = -19510.3478 Press = -898.6680
	+Volume = 10947.1127
	+SHAKE stats (type/ave/delta) on step 5000
	+ 3 1.00005 5.19818e-06
	+ 4 109.47 0.000411586
	+---------------- Step 5000 ----- CPU = 12.9794 (sec) ----------------
	+TotEng = -3427.5709 KinEng = 623.0671 Temp = 287.1237
	+PotEng = -4050.6379 E_bond = 2.1274 E_angle = 5.2217
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9560
	+E_coul = 14698.1134 E_long = -19509.0564 Press = -189.1241
	+Volume = 10796.5136
	+SHAKE stats (type/ave/delta) on step 6000
	+ 3 0.999933 4.06488e-06
	+ 4 109.47 0.000421337
	+---------------- Step 6000 ----- CPU = 15.5996 (sec) ----------------
	+TotEng = -3356.5421 KinEng = 636.6339 Temp = 293.3757
	+PotEng = -3993.1760 E_bond = 3.8314 E_angle = 6.2266
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3068
	+E_coul = 14788.6262 E_long = -19511.1671 Press = -441.5708
	+Volume = 10723.2351
	+SHAKE stats (type/ave/delta) on step 7000
	+ 3 0.999971 5.75071e-06
	+ 4 109.47 0.000515862
	+---------------- Step 7000 ----- CPU = 18.1851 (sec) ----------------
	+TotEng = -3368.9973 KinEng = 664.7500 Temp = 306.3322
	+PotEng = -4033.7473 E_bond = 3.5978 E_angle = 5.1687
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3701
	+E_coul = 14754.8134 E_long = -19509.6973 Press = -752.9520
	+Volume = 10726.3512
	+SHAKE stats (type/ave/delta) on step 8000
	+ 3 1.00004 1.1238e-05
	+ 4 109.47 0.000965507
	+---------------- Step 8000 ----- CPU = 20.7585 (sec) ----------------
	+TotEng = -3366.8314 KinEng = 627.2048 Temp = 289.0305
	+PotEng = -3994.0362 E_bond = 4.1194 E_angle = 3.1871
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0225
	+E_coul = 14783.3060 E_long = -19506.6712 Press = -709.3225
	+Volume = 10977.9208
	+SHAKE stats (type/ave/delta) on step 9000
	+ 3 0.99999 4.08999e-06
	+ 4 109.47 0.000363307
	+---------------- Step 9000 ----- CPU = 23.3980 (sec) ----------------
	+TotEng = -3337.1202 KinEng = 656.6385 Temp = 302.5943
	+PotEng = -3993.7587 E_bond = 5.9913 E_angle = 4.5025
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 835.6188
	+E_coul = 14668.2731 E_long = -19508.1445 Press = 1214.9842
	+Volume = 11026.6473
	+SHAKE stats (type/ave/delta) on step 10000
	+ 3 0.999986 9.38482e-06
	+ 4 109.47 0.00111843
	+---------------- Step 10000 ----- CPU = 25.9861 (sec) ----------------
	+TotEng = -3299.3941 KinEng = 662.2519 Temp = 305.1810
	+PotEng = -3961.6460 E_bond = 3.1760 E_angle = 9.0155
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8136
	+E_coul = 14790.2883 E_long = -19507.9393 Press = 357.3874
	+Volume = 10792.2526
	+SHAKE stats (type/ave/delta) on step 11000
	+ 3 0.99991 4.56616e-06
	+ 4 109.47 0.000411464
	+---------------- Step 11000 ----- CPU = 28.7632 (sec) ----------------
	+TotEng = -3359.9193 KinEng = 660.7998 Temp = 304.5119
	+PotEng = -4020.7190 E_bond = 6.7083 E_angle = 2.7579
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.9838
	+E_coul = 14691.7333 E_long = -19506.9024 Press = 555.2480
	+Volume = 10694.3196
	+SHAKE stats (type/ave/delta) on step 12000
	+ 3 0.999974 7.1225e-06
	+ 4 109.47 0.000651457
	+---------------- Step 12000 ----- CPU = 31.4934 (sec) ----------------
	+TotEng = -3369.1261 KinEng = 657.5218 Temp = 303.0013
	+PotEng = -4026.6479 E_bond = 5.1215 E_angle = 4.6455
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.6974
	+E_coul = 14683.6592 E_long = -19505.7714 Press = 1488.0800
	+Volume = 10481.9377
	+SHAKE stats (type/ave/delta) on step 13000
	+ 3 1.00005 4.27715e-06
	+ 4 109.47 0.000346074
	+---------------- Step 13000 ----- CPU = 34.2063 (sec) ----------------
	+TotEng = -3380.5640 KinEng = 633.2727 Temp = 291.8267
	+PotEng = -4013.8367 E_bond = 9.8106 E_angle = 3.0541
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.6753
	+E_coul = 14696.8029 E_long = -19509.1795 Press = 961.9746
	+Volume = 10765.9763
	+SHAKE stats (type/ave/delta) on step 14000
	+ 3 0.999868 5.22033e-06
	+ 4 109.47 0.00045504
	+---------------- Step 14000 ----- CPU = 36.9053 (sec) ----------------
	+TotEng = -3371.6447 KinEng = 654.6392 Temp = 301.6729
	+PotEng = -4026.2840 E_bond = 6.6136 E_angle = 3.7300
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.2698
	+E_coul = 14674.1335 E_long = -19509.0310 Press = 654.5133
	+Volume = 10807.9392
	+SHAKE stats (type/ave/delta) on step 15000
	+ 3 1.00002 7.48819e-06
	+ 4 109.47 0.000821245
	+---------------- Step 15000 ----- CPU = 39.5361 (sec) ----------------
	+TotEng = -3313.2819 KinEng = 676.6967 Temp = 311.8375
	+PotEng = -3989.9787 E_bond = 3.5980 E_angle = 4.8363
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.8436
	+E_coul = 14778.5503 E_long = -19509.8070 Press = -505.1340
	+Volume = 10921.5609
	+SHAKE stats (type/ave/delta) on step 16000
	+ 3 1.00021 5.72948e-06
	+ 4 109.47 0.00052899
	+---------------- Step 16000 ----- CPU = 42.2056 (sec) ----------------
	+TotEng = -3337.3157 KinEng = 665.4742 Temp = 306.6659
	+PotEng = -4002.7899 E_bond = 2.7797 E_angle = 2.8047
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.3160
	+E_coul = 14761.4644 E_long = -19509.1547 Press = -306.3012
	+Volume = 10920.0900
	+SHAKE stats (type/ave/delta) on step 17000
	+ 3 0.9999 6.98725e-06
	+ 4 109.47 0.000644731
	+---------------- Step 17000 ----- CPU = 44.8569 (sec) ----------------
	+TotEng = -3383.0840 KinEng = 643.1640 Temp = 296.3849
	+PotEng = -4026.2480 E_bond = 4.6580 E_angle = 1.5206
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.8984
	+E_coul = 14672.9716 E_long = -19507.2966 Press = 1197.9072
	+Volume = 10727.5506
	+SHAKE stats (type/ave/delta) on step 18000
	+ 3 1.00004 6.56083e-06
	+ 4 109.47 0.000412923
	+---------------- Step 18000 ----- CPU = 47.5376 (sec) ----------------
	+TotEng = -3361.3674 KinEng = 648.3401 Temp = 298.7702
	+PotEng = -4009.7076 E_bond = 5.9945 E_angle = 4.3526
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8552
	+E_coul = 14714.9492 E_long = -19508.8591 Press = 280.3968
	+Volume = 10774.0319
	+SHAKE stats (type/ave/delta) on step 19000
	+ 3 0.999871 5.04352e-06
	+ 4 109.47 0.000546504
	+---------------- Step 19000 ----- CPU = 50.1905 (sec) ----------------
	+TotEng = -3400.9722 KinEng = 664.7656 Temp = 306.3394
	+PotEng = -4065.7379 E_bond = 5.6146 E_angle = 4.0687
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 845.1420
	+E_coul = 14588.0941 E_long = -19508.6574 Press = 1099.3044
	+Volume = 10893.2969
	+SHAKE stats (type/ave/delta) on step 20000
	+ 3 0.99996 7.44263e-06
	+ 4 109.47 0.000575756
	+---------------- Step 20000 ----- CPU = 52.8588 (sec) ----------------
	+TotEng = -3342.7932 KinEng = 633.1859 Temp = 291.7867
	+PotEng = -3975.9791 E_bond = 4.6322 E_angle = 4.1257
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0158
	+E_coul = 14754.7944 E_long = -19509.5472 Press = 442.0063
	+Volume = 10870.1919
	+SHAKE stats (type/ave/delta) on step 21000
	+ 3 1 4.33906e-06
	+ 4 109.47 0.000465669
	+---------------- Step 21000 ----- CPU = 55.4987 (sec) ----------------
	+TotEng = -3353.6597 KinEng = 635.2145 Temp = 292.7216
	+PotEng = -3988.8742 E_bond = 2.0383 E_angle = 5.0747
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.0583
	+E_coul = 14747.5439 E_long = -19507.5893 Press = 603.4435
	+Volume = 10779.0889
	+SHAKE stats (type/ave/delta) on step 22000
	+ 3 1.00001 7.2255e-06
	+ 4 109.47 0.00067815
	+---------------- Step 22000 ----- CPU = 58.1644 (sec) ----------------
	+TotEng = -3312.2642 KinEng = 640.8655 Temp = 295.3257
	+PotEng = -3953.1297 E_bond = 7.3631 E_angle = 2.1331
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8642
	+E_coul = 14799.7071 E_long = -19509.1972 Press = 468.3412
	+Volume = 10966.0424
	+SHAKE stats (type/ave/delta) on step 23000
	+ 3 0.999989 6.21236e-06
	+ 4 109.47 0.000542363
	+---------------- Step 23000 ----- CPU = 60.8391 (sec) ----------------
	+TotEng = -3317.4705 KinEng = 646.9816 Temp = 298.1441
	+PotEng = -3964.4521 E_bond = 1.7669 E_angle = 5.2106
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.4940
	+E_coul = 14845.3393 E_long = -19509.2629 Press = -740.0037
	+Volume = 10774.3588
	+SHAKE stats (type/ave/delta) on step 24000
	+ 3 0.999973 8.72206e-06
	+ 4 109.47 0.000934827
	+---------------- Step 24000 ----- CPU = 63.5664 (sec) ----------------
	+TotEng = -3424.7992 KinEng = 618.4369 Temp = 284.9901
	+PotEng = -4043.2361 E_bond = 4.8205 E_angle = 2.8361
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.8187
	+E_coul = 14749.5794 E_long = -19510.2907 Press = -1140.5984
	+Volume = 10634.8716
	+SHAKE stats (type/ave/delta) on step 25000
	+ 3 1.00004 7.2775e-06
	+ 4 109.47 0.000534332
	+---------------- Step 25000 ----- CPU = 66.1741 (sec) ----------------
	+TotEng = -3411.2435 KinEng = 644.8368 Temp = 297.1558
	+PotEng = -4056.0804 E_bond = 2.8356 E_angle = 4.6457
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.7784
	+E_coul = 14642.2819 E_long = -19507.6219 Press = 791.2355
	+Volume = 10803.0473
	+SHAKE stats (type/ave/delta) on step 26000
	+ 3 0.999829 1.0609e-05
	+ 4 109.47 0.00111324
	+---------------- Step 26000 ----- CPU = 68.7854 (sec) ----------------
	+TotEng = -3311.6689 KinEng = 694.0003 Temp = 319.8114
	+PotEng = -4005.6691 E_bond = 4.4956 E_angle = 7.9671
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.9514
	+E_coul = 14762.8371 E_long = -19506.9204 Press = -902.1757
	+Volume = 10907.5502
	+SHAKE stats (type/ave/delta) on step 27000
	+ 3 1 4.30881e-06
	+ 4 109.47 0.000487017
	+---------------- Step 27000 ----- CPU = 71.3853 (sec) ----------------
	+TotEng = -3338.9453 KinEng = 656.4450 Temp = 302.5051
	+PotEng = -3995.3903 E_bond = 3.4654 E_angle = 3.0814
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.7132
	+E_coul = 14700.7746 E_long = -19507.4249 Press = 1188.0880
	+Volume = 10826.0266
	+SHAKE stats (type/ave/delta) on step 28000
	+ 3 0.999887 8.31497e-06
	+ 4 109.47 0.000617067
	+---------------- Step 28000 ----- CPU = 73.9710 (sec) ----------------
	+TotEng = -3347.1431 KinEng = 673.5979 Temp = 310.4095
	+PotEng = -4020.7410 E_bond = 5.9891 E_angle = 2.3241
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9719
	+E_coul = 14731.8244 E_long = -19509.8504 Press = -296.1050
	+Volume = 11061.3421
	+SHAKE stats (type/ave/delta) on step 29000
	+ 3 1.00005 6.62665e-06
	+ 4 109.47 0.000483596
	+---------------- Step 29000 ----- CPU = 76.5271 (sec) ----------------
	+TotEng = -3373.0264 KinEng = 650.3958 Temp = 299.7175
	+PotEng = -4023.4222 E_bond = 3.6322 E_angle = 7.5685
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.8540
	+E_coul = 14694.4152 E_long = -19505.8921 Press = -474.2660
	+Volume = 11064.5101
	+SHAKE stats (type/ave/delta) on step 30000
	+ 3 0.999916 5.01344e-06
	+ 4 109.47 0.000575105
	+---------------- Step 30000 ----- CPU = 79.0981 (sec) ----------------
	+TotEng = -3396.0022 KinEng = 669.0989 Temp = 308.3363
	+PotEng = -4065.1011 E_bond = 3.1423 E_angle = 4.8828
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.0933
	+E_coul = 14623.2163 E_long = -19505.4358 Press = 641.1466
	+Volume = 10811.8559
	+SHAKE stats (type/ave/delta) on step 31000
	+ 3 0.999953 6.32075e-06
	+ 4 109.47 0.000548504
	+---------------- Step 31000 ----- CPU = 81.6580 (sec) ----------------
	+TotEng = -3287.6072 KinEng = 671.2190 Temp = 309.3133
	+PotEng = -3958.8262 E_bond = 3.4099 E_angle = 4.1498
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.8408
	+E_coul = 14815.4455 E_long = -19510.6723 Press = -423.1408
	+Volume = 11042.7187
	+SHAKE stats (type/ave/delta) on step 32000
	+ 3 1.00014 4.88323e-06
	+ 4 109.47 0.000380437
	+---------------- Step 32000 ----- CPU = 84.2985 (sec) ----------------
	+TotEng = -3306.3382 KinEng = 690.8915 Temp = 318.3788
	+PotEng = -3997.2296 E_bond = 1.6900 E_angle = 2.4343
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.9288
	+E_coul = 14740.6817 E_long = -19509.9644 Press = 549.5888
	+Volume = 10851.3462
	+SHAKE stats (type/ave/delta) on step 33000
	+ 3 1.00005 6.75663e-06
	+ 4 109.47 0.000511262
	+---------------- Step 33000 ----- CPU = 86.9159 (sec) ----------------
	+TotEng = -3315.5978 KinEng = 659.3826 Temp = 303.8588
	+PotEng = -3974.9804 E_bond = 1.3723 E_angle = 4.8466
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0010
	+E_coul = 14808.2233 E_long = -19506.4236 Press = -613.3194
	+Volume = 10882.1046
	+SHAKE stats (type/ave/delta) on step 34000
	+ 3 0.99997 5.89932e-06
	+ 4 109.47 0.000461069
	+---------------- Step 34000 ----- CPU = 89.4787 (sec) ----------------
	+TotEng = -3390.2301 KinEng = 643.0803 Temp = 296.3463
	+PotEng = -4033.3104 E_bond = 0.9047 E_angle = 4.6757
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4428
	+E_coul = 14708.0039 E_long = -19506.3374 Press = -213.8166
	+Volume = 10968.4989
	+SHAKE stats (type/ave/delta) on step 35000
	+ 3 1.00012 7.00646e-06
	+ 4 109.47 0.000458092
	+---------------- Step 35000 ----- CPU = 92.0327 (sec) ----------------
	+TotEng = -3352.4439 KinEng = 649.2427 Temp = 299.1861
	+PotEng = -4001.6866 E_bond = 5.1680 E_angle = 2.7366
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0337
	+E_coul = 14753.8405 E_long = -19507.4654 Press = 13.7718
	+Volume = 10859.8472
	+SHAKE stats (type/ave/delta) on step 36000
	+ 3 0.999916 1.23243e-05
	+ 4 109.47 0.00115816
	+---------------- Step 36000 ----- CPU = 94.8138 (sec) ----------------
	+TotEng = -3367.3179 KinEng = 647.7588 Temp = 298.5023
	+PotEng = -4015.0767 E_bond = 3.9704 E_angle = 1.7084
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.3937
	+E_coul = 14704.4541 E_long = -19505.6032 Press = 405.1821
	+Volume = 10853.0293
	+SHAKE stats (type/ave/delta) on step 37000
	+ 3 1.00005 1.07376e-05
	+ 4 109.47 0.000978327
	+---------------- Step 37000 ----- CPU = 97.5129 (sec) ----------------
	+TotEng = -3278.5807 KinEng = 699.0995 Temp = 322.1612
	+PotEng = -3977.6802 E_bond = 1.6318 E_angle = 3.5867
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5604
	+E_coul = 14803.5315 E_long = -19507.9907 Press = 152.3001
	+Volume = 10696.2324
	+SHAKE stats (type/ave/delta) on step 38000
	+ 3 0.999947 8.90631e-06
	+ 4 109.47 0.00118067
	+---------------- Step 38000 ----- CPU = 100.1983 (sec) ----------------
	+TotEng = -3339.9286 KinEng = 674.1763 Temp = 310.6761
	+PotEng = -4014.1050 E_bond = 3.4867 E_angle = 4.0872
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6017
	+E_coul = 14770.4200 E_long = -19508.7005 Press = -804.8636
	+Volume = 10821.5121
	+SHAKE stats (type/ave/delta) on step 39000
	+ 3 1 7.26781e-06
	+ 4 109.47 0.000548548
	+---------------- Step 39000 ----- CPU = 102.8898 (sec) ----------------
	+TotEng = -3346.5293 KinEng = 666.1913 Temp = 306.9964
	+PotEng = -4012.7206 E_bond = 5.8056 E_angle = 2.8939
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7231
	+E_coul = 14725.0929 E_long = -19509.2361 Press = 807.0924
	+Volume = 10660.6522
	+SHAKE stats (type/ave/delta) on step 40000
	+ 3 0.999976 3.54082e-06
	+ 4 109.47 0.000399189
	+---------------- Step 40000 ----- CPU = 105.5738 (sec) ----------------
	+TotEng = -3397.1575 KinEng = 656.6322 Temp = 302.5913
	+PotEng = -4053.7897 E_bond = 4.3123 E_angle = 2.9391
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.0321
	+E_coul = 14626.1497 E_long = -19508.2229 Press = 1215.8552
	+Volume = 10685.7282
	+SHAKE stats (type/ave/delta) on step 41000
	+ 3 1.00008 8.29225e-06
	+ 4 109.47 0.000707408
	+---------------- Step 41000 ----- CPU = 108.2497 (sec) ----------------
	+TotEng = -3345.1056 KinEng = 655.4888 Temp = 302.0644
	+PotEng = -4000.5944 E_bond = 4.5340 E_angle = 3.3576
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4447
	+E_coul = 14764.4388 E_long = -19509.3695 Press = -352.3329
	+Volume = 10837.5199
	+SHAKE stats (type/ave/delta) on step 42000
	+ 3 0.999943 4.10233e-06
	+ 4 109.47 0.000346525
	+---------------- Step 42000 ----- CPU = 110.9509 (sec) ----------------
	+TotEng = -3380.0785 KinEng = 634.4909 Temp = 292.3881
	+PotEng = -4014.5694 E_bond = 2.4657 E_angle = 4.9161
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5692
	+E_coul = 14715.1940 E_long = -19508.7143 Press = 186.8086
	+Volume = 10786.9927
	+SHAKE stats (type/ave/delta) on step 43000
	+ 3 0.999977 3.92721e-06
	+ 4 109.47 0.000374236
	+---------------- Step 43000 ----- CPU = 113.7132 (sec) ----------------
	+TotEng = -3390.6442 KinEng = 661.0857 Temp = 304.6436
	+PotEng = -4051.7299 E_bond = 2.6258 E_angle = 3.3147
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1092
	+E_coul = 14671.5528 E_long = -19509.3325 Press = -229.4850
	+Volume = 11024.5951
	+SHAKE stats (type/ave/delta) on step 44000
	+ 3 1.00002 6.63982e-06
	+ 4 109.47 0.000641679
	+---------------- Step 44000 ----- CPU = 116.4389 (sec) ----------------
	+TotEng = -3461.0205 KinEng = 629.9073 Temp = 290.2759
	+PotEng = -4090.9278 E_bond = 2.2398 E_angle = 1.5063
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.2218
	+E_coul = 14629.5645 E_long = -19511.4603 Press = 8.7014
	+Volume = 10890.5555
	+SHAKE stats (type/ave/delta) on step 45000
	+ 3 0.99992 4.06705e-06
	+ 4 109.47 0.000380451
	+---------------- Step 45000 ----- CPU = 119.0916 (sec) ----------------
	+TotEng = -3414.7322 KinEng = 664.2037 Temp = 306.0805
	+PotEng = -4078.9359 E_bond = 3.0963 E_angle = 3.2408
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.0248
	+E_coul = 14626.1573 E_long = -19509.4550 Press = 262.9261
	+Volume = 10880.4663
	+SHAKE stats (type/ave/delta) on step 46000
	+ 3 1.00001 3.63023e-06
	+ 4 109.47 0.000363457
	+---------------- Step 46000 ----- CPU = 121.7806 (sec) ----------------
	+TotEng = -3312.9515 KinEng = 694.9095 Temp = 320.2304
	+PotEng = -4007.8610 E_bond = 3.8262 E_angle = 5.4270
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.5556
	+E_coul = 14766.3183 E_long = -19509.9880 Press = -281.8670
	+Volume = 10782.8193
	+SHAKE stats (type/ave/delta) on step 47000
	+ 3 1.00005 6.92065e-06
	+ 4 109.47 0.000536779
	+---------------- Step 47000 ----- CPU = 124.6094 (sec) ----------------
	+TotEng = -3337.6614 KinEng = 653.4341 Temp = 301.1176
	+PotEng = -3991.0956 E_bond = 2.8048 E_angle = 5.6029
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7583
	+E_coul = 14765.5221 E_long = -19507.7836 Press = 133.4187
	+Volume = 10607.9451
	+SHAKE stats (type/ave/delta) on step 48000
	+ 3 1.00008 4.16395e-06
	+ 4 109.47 0.000378244
	+---------------- Step 48000 ----- CPU = 127.3720 (sec) ----------------
	+TotEng = -3357.4329 KinEng = 624.2184 Temp = 287.6543
	+PotEng = -3981.6513 E_bond = 3.4690 E_angle = 2.4602
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.5910
	+E_coul = 14778.0131 E_long = -19505.1846 Press = 126.9771
	+Volume = 10626.5976
	+SHAKE stats (type/ave/delta) on step 49000
	+ 3 1.00004 8.38162e-06
	+ 4 109.47 0.000491818
	+---------------- Step 49000 ----- CPU = 130.1601 (sec) ----------------
	+TotEng = -3363.5717 KinEng = 655.8734 Temp = 302.2417
	+PotEng = -4019.4451 E_bond = 1.7059 E_angle = 2.8552
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9754
	+E_coul = 14767.5243 E_long = -19510.5060 Press = -577.2362
	+Volume = 10765.0389
	+SHAKE stats (type/ave/delta) on step 50000
	+ 3 0.999941 1.1546e-05
	+ 4 109.47 0.000717142
	+---------------- Step 50000 ----- CPU = 132.8800 (sec) ----------------
	+TotEng = -3356.9935 KinEng = 680.2982 Temp = 313.4972
	+PotEng = -4037.2917 E_bond = 1.9787 E_angle = 3.1436
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4956
	+E_coul = 14717.3986 E_long = -19507.3082 Press = -288.5396
	+Volume = 10928.7039
	+SHAKE stats (type/ave/delta) on step 51000
	+ 3 0.999891 5.99529e-06
	+ 4 109.47 0.000609239
	+---------------- Step 51000 ----- CPU = 135.5494 (sec) ----------------
	+TotEng = -3344.2731 KinEng = 666.1781 Temp = 306.9903
	+PotEng = -4010.4513 E_bond = 1.7824 E_angle = 6.9517
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5468
	+E_coul = 14733.2857 E_long = -19508.0179 Press = -457.4773
	+Volume = 11082.8924
	+SHAKE stats (type/ave/delta) on step 52000
	+ 3 0.999987 5.37912e-06
	+ 4 109.47 0.000443765
	+---------------- Step 52000 ----- CPU = 138.2299 (sec) ----------------
	+TotEng = -3348.4418 KinEng = 667.0113 Temp = 307.3743
	+PotEng = -4015.4531 E_bond = 1.4031 E_angle = 4.8468
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6624
	+E_coul = 14751.8164 E_long = -19507.1817 Press = -447.4059
	+Volume = 10808.2403
	+SHAKE stats (type/ave/delta) on step 53000
	+ 3 1.00009 1.05921e-05
	+ 4 109.47 0.000599242
	+---------------- Step 53000 ----- CPU = 140.9935 (sec) ----------------
	+TotEng = -3410.2765 KinEng = 643.9483 Temp = 296.7463
	+PotEng = -4054.2249 E_bond = 1.7452 E_angle = 4.4182
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.1059
	+E_coul = 14685.8814 E_long = -19507.3756 Press = 25.9342
	+Volume = 10692.2281
	+SHAKE stats (type/ave/delta) on step 54000
	+ 3 1.00003 6.94748e-06
	+ 4 109.47 0.000599487
	+---------------- Step 54000 ----- CPU = 143.6626 (sec) ----------------
	+TotEng = -3323.0620 KinEng = 665.4455 Temp = 306.6527
	+PotEng = -3988.5075 E_bond = 1.1628 E_angle = 3.6079
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.0532
	+E_coul = 14739.3211 E_long = -19507.6526 Press = 700.6777
	+Volume = 10773.2170
	+SHAKE stats (type/ave/delta) on step 55000
	+ 3 0.999937 5.77912e-06
	+ 4 109.47 0.000545554
	+---------------- Step 55000 ----- CPU = 146.3397 (sec) ----------------
	+TotEng = -3345.9768 KinEng = 641.6563 Temp = 295.6901
	+PotEng = -3987.6332 E_bond = 3.0918 E_angle = 2.8181
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6732
	+E_coul = 14803.1984 E_long = -19509.4147 Press = -659.6372
	+Volume = 10794.9059
	+SHAKE stats (type/ave/delta) on step 56000
	+ 3 1.00001 5.93998e-06
	+ 4 109.47 0.000514544
	+---------------- Step 56000 ----- CPU = 149.0365 (sec) ----------------
	+TotEng = -3369.3103 KinEng = 662.6621 Temp = 305.3700
	+PotEng = -4031.9724 E_bond = 1.1321 E_angle = 5.9389
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1885
	+E_coul = 14725.1527 E_long = -19507.3845 Press = -1163.5867
	+Volume = 11248.1472
	+SHAKE stats (type/ave/delta) on step 57000
	+ 3 0.999943 4.99479e-06
	+ 4 109.47 0.000418127
	+---------------- Step 57000 ----- CPU = 151.7114 (sec) ----------------
	+TotEng = -3355.0584 KinEng = 651.3603 Temp = 300.1619
	+PotEng = -4006.4187 E_bond = 2.5936 E_angle = 2.5451
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.7925
	+E_coul = 14724.7256 E_long = -19510.0754 Press = 734.7120
	+Volume = 10589.7190
	+SHAKE stats (type/ave/delta) on step 58000
	+ 3 1.00006 7.60652e-06
	+ 4 109.47 0.000670406
	+---------------- Step 58000 ----- CPU = 154.3847 (sec) ----------------
	+TotEng = -3335.0842 KinEng = 671.5461 Temp = 309.4640
	+PotEng = -4006.6303 E_bond = 0.9563 E_angle = 3.4776
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.6387
	+E_coul = 14815.0965 E_long = -19505.7994 Press = -1358.1906
	+Volume = 10866.1358
	+SHAKE stats (type/ave/delta) on step 59000
	+ 3 0.999986 5.83565e-06
	+ 4 109.47 0.000509254
	+---------------- Step 59000 ----- CPU = 157.0444 (sec) ----------------
	+TotEng = -3336.1386 KinEng = 651.0545 Temp = 300.0210
	+PotEng = -3987.1931 E_bond = 1.6871 E_angle = 1.2997
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.6026
	+E_coul = 14740.9425 E_long = -19506.7249 Press = 273.4947
	+Volume = 10866.4508
	+SHAKE stats (type/ave/delta) on step 60000
	+ 3 0.999995 5.70197e-06
	+ 4 109.47 0.000562763
	+---------------- Step 60000 ----- CPU = 159.7606 (sec) ----------------
	+TotEng = -3419.3336 KinEng = 626.2853 Temp = 288.6068
	+PotEng = -4045.6189 E_bond = 0.8411 E_angle = 2.9147
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.2137
	+E_coul = 14699.4420 E_long = -19510.0304 Press = -360.8897
	+Volume = 10900.4274
	+SHAKE stats (type/ave/delta) on step 61000
	+ 3 1.00003 5.97779e-06
	+ 4 109.47 0.000494594
	+---------------- Step 61000 ----- CPU = 162.3077 (sec) ----------------
	+TotEng = -3377.8068 KinEng = 656.0726 Temp = 302.3335
	+PotEng = -4033.8794 E_bond = 1.4962 E_angle = 3.4617
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9210
	+E_coul = 14734.9392 E_long = -19508.6974 Press = -593.2555
	+Volume = 10905.8826
	+SHAKE stats (type/ave/delta) on step 62000
	+ 3 1.00005 7.83457e-06
	+ 4 109.47 0.000996642
	+---------------- Step 62000 ----- CPU = 164.7968 (sec) ----------------
	+TotEng = -3369.1008 KinEng = 648.6775 Temp = 298.9256
	+PotEng = -4017.7783 E_bond = 0.9522 E_angle = 2.6851
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.3205
	+E_coul = 14722.9556 E_long = -19509.6917 Press = 16.9858
	+Volume = 10886.4434
	+SHAKE stats (type/ave/delta) on step 63000
	+ 3 1.00008 7.87789e-06
	+ 4 109.47 0.000545526
	+---------------- Step 63000 ----- CPU = 167.3002 (sec) ----------------
	+TotEng = -3285.2907 KinEng = 663.3137 Temp = 305.6703
	+PotEng = -3948.6044 E_bond = 1.6862 E_angle = 2.3154
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.4613
	+E_coul = 14854.9895 E_long = -19505.0568 Press = -797.0758
	+Volume = 11032.9552
	+SHAKE stats (type/ave/delta) on step 64000
	+ 3 0.999841 4.7219e-06
	+ 4 109.47 0.000371275
	+---------------- Step 64000 ----- CPU = 169.8406 (sec) ----------------
	+TotEng = -3310.3743 KinEng = 644.1374 Temp = 296.8334
	+PotEng = -3954.5116 E_bond = 2.2772 E_angle = 2.8896
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3607
	+E_coul = 14810.4564 E_long = -19506.4955 Press = 496.0738
	+Volume = 10556.2470
	+SHAKE stats (type/ave/delta) on step 65000
	+ 3 0.999947 7.61737e-06
	+ 4 109.47 0.000646957
	+---------------- Step 65000 ----- CPU = 172.3939 (sec) ----------------
	+TotEng = -3395.6245 KinEng = 643.6469 Temp = 296.6074
	+PotEng = -4039.2714 E_bond = 2.4139 E_angle = 3.0150
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.9417
	+E_coul = 14713.4311 E_long = -19506.0730 Press = -295.3762
	+Volume = 10939.2436
	+SHAKE stats (type/ave/delta) on step 66000
	+ 3 0.999953 4.6585e-06
	+ 4 109.47 0.000422332
	+---------------- Step 66000 ----- CPU = 174.9074 (sec) ----------------
	+TotEng = -3301.5773 KinEng = 662.1156 Temp = 305.1182
	+PotEng = -3963.6929 E_bond = 1.3633 E_angle = 2.3575
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6339
	+E_coul = 14811.9321 E_long = -19508.9797 Press = -142.6044
	+Volume = 10915.9096
	+SHAKE stats (type/ave/delta) on step 67000
	+ 3 1.00011 9.24189e-06
	+ 4 109.47 0.000672137
	+---------------- Step 67000 ----- CPU = 177.3992 (sec) ----------------
	+TotEng = -3330.0155 KinEng = 658.0608 Temp = 303.2497
	+PotEng = -3988.0762 E_bond = 0.9209 E_angle = 4.1211
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5333
	+E_coul = 14768.5687 E_long = -19506.2203 Press = 94.6771
	+Volume = 10705.4393
	+SHAKE stats (type/ave/delta) on step 68000
	+ 3 1.0001 1.8605e-05
	+ 4 109.47 0.00117373
	+---------------- Step 68000 ----- CPU = 179.8761 (sec) ----------------
	+TotEng = -3350.0406 KinEng = 632.2337 Temp = 291.3479
	+PotEng = -3982.2743 E_bond = 0.9986 E_angle = 4.0889
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.6089
	+E_coul = 14784.9182 E_long = -19507.8889 Press = 263.6062
	+Volume = 10728.5025
	+SHAKE stats (type/ave/delta) on step 69000
	+ 3 1.00006 1.12521e-05
	+ 4 109.47 0.000612775
	+---------------- Step 69000 ----- CPU = 182.3876 (sec) ----------------
	+TotEng = -3413.6465 KinEng = 624.8159 Temp = 287.9297
	+PotEng = -4038.4625 E_bond = 0.6801 E_angle = 3.4549
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.6368
	+E_coul = 14682.6932 E_long = -19509.9275 Press = 606.1702
	+Volume = 10648.9823
	+SHAKE stats (type/ave/delta) on step 70000
	+ 3 1.00001 3.71218e-06
	+ 4 109.47 0.000371251
	+---------------- Step 70000 ----- CPU = 184.8906 (sec) ----------------
	+TotEng = -3442.0392 KinEng = 606.0215 Temp = 279.2688
	+PotEng = -4048.0607 E_bond = 0.4866 E_angle = 2.2540
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.4613
	+E_coul = 14661.1174 E_long = -19508.3800 Press = 330.2604
	+Volume = 10837.8745
	+SHAKE stats (type/ave/delta) on step 71000
	+ 3 1.00009 4.30501e-06
	+ 4 109.47 0.000393267
	+---------------- Step 71000 ----- CPU = 187.3456 (sec) ----------------
	+TotEng = -3305.3225 KinEng = 680.5776 Temp = 313.6259
	+PotEng = -3985.9001 E_bond = 1.2468 E_angle = 1.8132
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.7499
	+E_coul = 14825.5750 E_long = -19510.2850 Press = -954.5711
	+Volume = 10825.1066
	+SHAKE stats (type/ave/delta) on step 72000
	+ 3 0.99986 2.07389e-05
	+ 4 109.47 0.00120392
	+---------------- Step 72000 ----- CPU = 190.0663 (sec) ----------------
	+TotEng = -3357.5212 KinEng = 664.4255 Temp = 306.1827
	+PotEng = -4021.9467 E_bond = 1.6192 E_angle = 2.1607
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1715
	+E_coul = 14736.7084 E_long = -19510.6066 Press = -296.4732
	+Volume = 10917.2683
	+SHAKE stats (type/ave/delta) on step 73000
	+ 3 1.00006 7.10562e-06
	+ 4 109.47 0.000679642
	+---------------- Step 73000 ----- CPU = 192.6574 (sec) ----------------
	+TotEng = -3362.2069 KinEng = 659.0536 Temp = 303.7072
	+PotEng = -4021.2606 E_bond = 0.8747 E_angle = 2.9192
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.5440
	+E_coul = 14682.3468 E_long = -19509.9453 Press = 1269.1318
	+Volume = 10690.8987
	+SHAKE stats (type/ave/delta) on step 74000
	+ 3 0.999977 3.78488e-06
	+ 4 109.47 0.000345569
	+---------------- Step 74000 ----- CPU = 195.1973 (sec) ----------------
	+TotEng = -3326.9749 KinEng = 691.5354 Temp = 318.6755
	+PotEng = -4018.5103 E_bond = 1.2749 E_angle = 1.5178
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.3455
	+E_coul = 14667.1611 E_long = -19508.8096 Press = 755.5626
	+Volume = 11084.9695
	+SHAKE stats (type/ave/delta) on step 75000
	+ 3 1.0001 3.87976e-06
	+ 4 109.47 0.000340175
	+---------------- Step 75000 ----- CPU = 197.8124 (sec) ----------------
	+TotEng = -3378.7787 KinEng = 668.9519 Temp = 308.2686
	+PotEng = -4047.7307 E_bond = 1.7223 E_angle = 1.6364
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4049
	+E_coul = 14674.9262 E_long = -19507.4204 Press = 61.2848
	+Volume = 10980.2098
	+SHAKE stats (type/ave/delta) on step 76000
	+ 3 0.999925 7.02714e-06
	+ 4 109.47 0.000410518
	+---------------- Step 76000 ----- CPU = 200.4237 (sec) ----------------
	+TotEng = -3390.4132 KinEng = 623.0007 Temp = 287.0932
	+PotEng = -4013.4139 E_bond = 2.1864 E_angle = 3.1332
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.7848
	+E_coul = 14765.7711 E_long = -19506.2894 Press = -934.8202
	+Volume = 11088.5353
	+SHAKE stats (type/ave/delta) on step 77000
	+ 3 0.999991 6.12433e-06
	+ 4 109.47 0.000529967
	+---------------- Step 77000 ----- CPU = 203.0580 (sec) ----------------
	+TotEng = -3338.5240 KinEng = 639.7705 Temp = 294.8211
	+PotEng = -3978.2945 E_bond = 2.9143 E_angle = 4.0496
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0366
	+E_coul = 14763.8511 E_long = -19507.1461 Press = 428.6170
	+Volume = 10785.4242
	+SHAKE stats (type/ave/delta) on step 78000
	+ 3 1.00003 1.203e-05
	+ 4 109.47 0.00109932
	+---------------- Step 78000 ----- CPU = 205.6644 (sec) ----------------
	+TotEng = -3351.5219 KinEng = 627.5366 Temp = 289.1834
	+PotEng = -3979.0585 E_bond = 3.2309 E_angle = 1.8534
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.2126
	+E_coul = 14836.6117 E_long = -19507.9670 Press = -1694.3923
	+Volume = 11106.4835
	+SHAKE stats (type/ave/delta) on step 79000
	+ 3 1 7.4921e-06
	+ 4 109.47 0.000679477
	+---------------- Step 79000 ----- CPU = 208.2493 (sec) ----------------
	+TotEng = -3371.7734 KinEng = 661.8952 Temp = 305.0167
	+PotEng = -4033.6686 E_bond = 1.2524 E_angle = 2.3085
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9943
	+E_coul = 14729.8439 E_long = -19512.0677 Press = -633.6639
	+Volume = 10983.5085
	+SHAKE stats (type/ave/delta) on step 80000
	+ 3 1.00007 6.85081e-06
	+ 4 109.47 0.000568892
	+---------------- Step 80000 ----- CPU = 210.8207 (sec) ----------------
	+TotEng = -3362.7630 KinEng = 662.7381 Temp = 305.4051
	+PotEng = -4025.5011 E_bond = 1.7024 E_angle = 3.5244
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6838
	+E_coul = 14747.6396 E_long = -19508.0513 Press = -622.1251
	+Volume = 10966.9458
	+SHAKE stats (type/ave/delta) on step 81000
	+ 3 1.00005 3.9327e-06
	+ 4 109.47 0.00039462
	+---------------- Step 81000 ----- CPU = 213.4528 (sec) ----------------
	+TotEng = -3362.8467 KinEng = 665.2930 Temp = 306.5824
	+PotEng = -4028.1397 E_bond = 1.3705 E_angle = 3.1350
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 847.7842
	+E_coul = 14628.5003 E_long = -19508.9297 Press = 1698.4454
	+Volume = 10914.8634
	+SHAKE stats (type/ave/delta) on step 82000
	+ 3 0.999922 4.09028e-06
	+ 4 109.47 0.000370429
	+---------------- Step 82000 ----- CPU = 216.0546 (sec) ----------------
	+TotEng = -3391.7680 KinEng = 663.7542 Temp = 305.8733
	+PotEng = -4055.5222 E_bond = 2.3680 E_angle = 2.3041
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.6396
	+E_coul = 14637.8285 E_long = -19507.6625 Press = 861.1580
	+Volume = 10834.9117
	+SHAKE stats (type/ave/delta) on step 83000
	+ 3 1.00003 7.0015e-06
	+ 4 109.47 0.000561784
	+---------------- Step 83000 ----- CPU = 218.7855 (sec) ----------------
	+TotEng = -3352.4707 KinEng = 682.3652 Temp = 314.4497
	+PotEng = -4034.8360 E_bond = 3.9567 E_angle = 1.8106
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4765
	+E_coul = 14718.7181 E_long = -19506.7979 Press = -174.2672
	+Volume = 10905.1441
	+SHAKE stats (type/ave/delta) on step 84000
	+ 3 0.999957 8.70919e-06
	+ 4 109.47 0.000551575
	+---------------- Step 84000 ----- CPU = 221.4156 (sec) ----------------
	+TotEng = -3370.9200 KinEng = 644.7378 Temp = 297.1101
	+PotEng = -4015.6578 E_bond = 1.9333 E_angle = 3.2140
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.6388
	+E_coul = 14671.9581 E_long = -19508.4020 Press = 1095.4722
	+Volume = 10967.2121
	+SHAKE stats (type/ave/delta) on step 85000
	+ 3 1.00001 4.91375e-06
	+ 4 109.47 0.000441284
	+---------------- Step 85000 ----- CPU = 223.9533 (sec) ----------------
	+TotEng = -3333.0973 KinEng = 664.5709 Temp = 306.2497
	+PotEng = -3997.6681 E_bond = 1.2637 E_angle = 2.8946
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1930
	+E_coul = 14759.8352 E_long = -19508.8546 Press = -188.4652
	+Volume = 10839.2698
	+SHAKE stats (type/ave/delta) on step 86000
	+ 3 1.00007 1.51063e-05
	+ 4 109.47 0.00108157
	+---------------- Step 86000 ----- CPU = 226.5264 (sec) ----------------
	+TotEng = -3331.7588 KinEng = 657.3841 Temp = 302.9378
	+PotEng = -3989.1429 E_bond = 0.6204 E_angle = 2.6604
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.3094
	+E_coul = 14830.7155 E_long = -19506.4487 Press = -1185.2665
	+Volume = 10900.5955
	+SHAKE stats (type/ave/delta) on step 87000
	+ 3 0.999943 5.68927e-06
	+ 4 109.47 0.00045451
	+---------------- Step 87000 ----- CPU = 229.0988 (sec) ----------------
	+TotEng = -3338.3469 KinEng = 650.8672 Temp = 299.9347
	+PotEng = -3989.2140 E_bond = 1.2453 E_angle = 3.9514
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.1701
	+E_coul = 14729.1081 E_long = -19508.6888 Press = 836.9961
	+Volume = 10677.7035
	+SHAKE stats (type/ave/delta) on step 88000
	+ 3 1.00006 8.4521e-06
	+ 4 109.47 0.000920376
	+---------------- Step 88000 ----- CPU = 231.6931 (sec) ----------------
	+TotEng = -3354.1755 KinEng = 687.8228 Temp = 316.9647
	+PotEng = -4041.9983 E_bond = 2.5577 E_angle = 4.6369
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9506
	+E_coul = 14698.3368 E_long = -19511.4804 Press = 90.5823
	+Volume = 10736.9031
	+SHAKE stats (type/ave/delta) on step 89000
	+ 3 1.00015 6.70922e-06
	+ 4 109.47 0.000512052
	+---------------- Step 89000 ----- CPU = 234.3218 (sec) ----------------
	+TotEng = -3472.4330 KinEng = 609.9708 Temp = 281.0887
	+PotEng = -4082.4038 E_bond = 1.7764 E_angle = 5.4873
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.2759
	+E_coul = 14622.9523 E_long = -19508.8957 Press = 293.1971
	+Volume = 10645.1422
	+SHAKE stats (type/ave/delta) on step 90000
	+ 3 0.999969 3.4986e-06
	+ 4 109.47 0.000351218
	+---------------- Step 90000 ----- CPU = 236.9417 (sec) ----------------
	+TotEng = -3386.8967 KinEng = 653.8445 Temp = 301.3067
	+PotEng = -4040.7412 E_bond = 1.0510 E_angle = 3.0663
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.0853
	+E_coul = 14674.7708 E_long = -19507.7145 Press = 242.8113
	+Volume = 10877.3529
	+SHAKE stats (type/ave/delta) on step 91000
	+ 3 1.00001 5.8932e-06
	+ 4 109.47 0.000557389
	+---------------- Step 91000 ----- CPU = 239.4618 (sec) ----------------
	+TotEng = -3375.4363 KinEng = 653.0793 Temp = 300.9541
	+PotEng = -4028.5156 E_bond = 0.5126 E_angle = 2.1700
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9461
	+E_coul = 14695.4837 E_long = -19510.6281 Press = 757.0494
	+Volume = 10697.5784
	+SHAKE stats (type/ave/delta) on step 92000
	+ 3 0.999922 9.09257e-06
	+ 4 109.47 0.000836974
	+---------------- Step 92000 ----- CPU = 242.0295 (sec) ----------------
	+TotEng = -3347.6896 KinEng = 673.6774 Temp = 310.4461
	+PotEng = -4021.3670 E_bond = 2.7372 E_angle = 2.3113
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.4488
	+E_coul = 14681.1662 E_long = -19509.0304 Press = 398.0776
	+Volume = 11025.5700
	+SHAKE stats (type/ave/delta) on step 93000
	+ 3 0.999971 1.10657e-05
	+ 4 109.47 0.00117119
	+---------------- Step 93000 ----- CPU = 244.5440 (sec) ----------------
	+TotEng = -3381.6258 KinEng = 645.2368 Temp = 297.3401
	+PotEng = -4026.8626 E_bond = 2.6228 E_angle = 2.2100
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8745
	+E_coul = 14715.4375 E_long = -19507.0074 Press = -206.7420
	+Volume = 11036.3284
	+SHAKE stats (type/ave/delta) on step 94000
	+ 3 1.00001 1.04438e-05
	+ 4 109.47 0.00105348
	+---------------- Step 94000 ----- CPU = 247.0807 (sec) ----------------
	+TotEng = -3344.9862 KinEng = 650.7278 Temp = 299.8705
	+PotEng = -3995.7140 E_bond = 2.8546 E_angle = 2.0121
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.8723
	+E_coul = 14706.3940 E_long = -19509.8470 Press = 554.7508
	+Volume = 11155.2857
	+SHAKE stats (type/ave/delta) on step 95000
	+ 3 1.00016 1.69373e-05
	+ 4 109.47 0.00119697
	+---------------- Step 95000 ----- CPU = 249.5708 (sec) ----------------
	+TotEng = -3344.8760 KinEng = 659.9015 Temp = 304.0979
	+PotEng = -4004.7775 E_bond = 3.1925 E_angle = 3.5433
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.2746
	+E_coul = 14717.3870 E_long = -19505.1749 Press = -124.3741
	+Volume = 11241.2937
	+SHAKE stats (type/ave/delta) on step 96000
	+ 3 0.999866 3.89426e-06
	+ 4 109.47 0.000362911
	+---------------- Step 96000 ----- CPU = 252.1041 (sec) ----------------
	+TotEng = -3381.9871 KinEng = 655.5254 Temp = 302.0813
	+PotEng = -4037.5124 E_bond = 3.1998 E_angle = 2.5847
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1462
	+E_coul = 14735.0937 E_long = -19506.5367 Press = -417.1190
	+Volume = 10767.5121
	+SHAKE stats (type/ave/delta) on step 97000
	+ 3 0.999908 6.55099e-06
	+ 4 109.47 0.000477112
	+---------------- Step 97000 ----- CPU = 254.8412 (sec) ----------------
	+TotEng = -3342.4093 KinEng = 666.1860 Temp = 306.9940
	+PotEng = -4008.5953 E_bond = 3.8926 E_angle = 3.2225
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8188
	+E_coul = 14738.6568 E_long = -19509.1859 Press = -233.9654
	+Volume = 10911.7254
	+SHAKE stats (type/ave/delta) on step 98000
	+ 3 0.999872 3.92329e-06
	+ 4 109.47 0.000491962
	+---------------- Step 98000 ----- CPU = 257.3995 (sec) ----------------
	+TotEng = -3395.9465 KinEng = 645.0579 Temp = 297.2577
	+PotEng = -4041.0045 E_bond = 1.5226 E_angle = 1.9688
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5641
	+E_coul = 14746.9755 E_long = -19509.0354 Press = -960.4178
	+Volume = 10887.1877
	+SHAKE stats (type/ave/delta) on step 99000
	+ 3 0.999986 6.78206e-06
	+ 4 109.47 0.000631311
	+---------------- Step 99000 ----- CPU = 259.9927 (sec) ----------------
	+TotEng = -3405.3579 KinEng = 662.4514 Temp = 305.2730
	+PotEng = -4067.8094 E_bond = 2.8031 E_angle = 1.3426
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.9387
	+E_coul = 14633.6321 E_long = -19508.5258 Press = 691.3339
	+Volume = 10682.2139
	+SHAKE stats (type/ave/delta) on step 100000
	+ 3 0.999966 4.07997e-06
	+ 4 109.47 0.000398846
	+---------------- Step 100000 ----- CPU = 262.5668 (sec) ----------------
	+TotEng = -3322.7040 KinEng = 664.7507 Temp = 306.3325
	+PotEng = -3987.4547 E_bond = 3.2328 E_angle = 2.9591
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5107
	+E_coul = 14803.1014 E_long = -19509.2587 Press = -335.8828
	+Volume = 10913.4022
	+SHAKE stats (type/ave/delta) on step 101000
	+ 3 0.999973 7.56886e-06
	+ 4 109.47 0.000991994
	+---------------- Step 101000 ----- CPU = 265.1339 (sec) ----------------
	+TotEng = -3352.1024 KinEng = 654.6769 Temp = 301.6903
	+PotEng = -4006.7793 E_bond = 1.2778 E_angle = 2.7799
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.9895
	+E_coul = 14704.8106 E_long = -19509.6372 Press = 999.4650
	+Volume = 10790.9390
	+SHAKE stats (type/ave/delta) on step 102000
	+ 3 0.999879 5.22384e-06
	+ 4 109.47 0.000388435
	+---------------- Step 102000 ----- CPU = 267.7305 (sec) ----------------
	+TotEng = -3383.2798 KinEng = 617.9214 Temp = 284.7525
	+PotEng = -4001.2011 E_bond = 2.5797 E_angle = 4.1474
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6957
	+E_coul = 14761.4376 E_long = -19508.0615 Press = -253.6443
	+Volume = 10799.4781
	+SHAKE stats (type/ave/delta) on step 103000
	+ 3 1.00001 4.58393e-06
	+ 4 109.47 0.000422812
	+---------------- Step 103000 ----- CPU = 270.3038 (sec) ----------------
	+TotEng = -3363.1906 KinEng = 644.0215 Temp = 296.7800
	+PotEng = -4007.2121 E_bond = 2.9067 E_angle = 3.4328
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7515
	+E_coul = 14787.4429 E_long = -19507.7461 Press = -1115.9352
	+Volume = 10940.0326
	+SHAKE stats (type/ave/delta) on step 104000
	+ 3 1.00002 8.42634e-06
	+ 4 109.47 0.000616045
	+---------------- Step 104000 ----- CPU = 272.9016 (sec) ----------------
	+TotEng = -3400.9153 KinEng = 667.3646 Temp = 307.5371
	+PotEng = -4068.2800 E_bond = 2.6622 E_angle = 2.1175
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.6731
	+E_coul = 14636.1283 E_long = -19511.8611 Press = 891.7742
	+Volume = 10625.2899
	+SHAKE stats (type/ave/delta) on step 105000
	+ 3 1.00003 3.6649e-06
	+ 4 109.47 0.000400373
	+---------------- Step 105000 ----- CPU = 275.4748 (sec) ----------------
	+TotEng = -3358.7226 KinEng = 651.6266 Temp = 300.2846
	+PotEng = -4010.3492 E_bond = 1.4068 E_angle = 2.7525
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0483
	+E_coul = 14788.2513 E_long = -19509.8082 Press = -928.7997
	+Volume = 10982.6466
	+SHAKE stats (type/ave/delta) on step 106000
	+ 3 0.99998 4.19398e-06
	+ 4 109.47 0.00041429
	+---------------- Step 106000 ----- CPU = 278.0575 (sec) ----------------
	+TotEng = -3359.7985 KinEng = 647.7469 Temp = 298.4968
	+PotEng = -4007.5454 E_bond = 2.2071 E_angle = 3.8528
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6263
	+E_coul = 14736.0203 E_long = -19508.2518 Press = 127.1656
	+Volume = 10796.5320
	+SHAKE stats (type/ave/delta) on step 107000
	+ 3 1.00009 5.77386e-06
	+ 4 109.47 0.000449493
	+---------------- Step 107000 ----- CPU = 280.6715 (sec) ----------------
	+TotEng = -3410.7803 KinEng = 658.0669 Temp = 303.2525
	+PotEng = -4068.8472 E_bond = 3.0438 E_angle = 1.6513
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 835.7892
	+E_coul = 14600.8773 E_long = -19510.2088 Press = 1889.9585
	+Volume = 10567.0840
	+SHAKE stats (type/ave/delta) on step 108000
	+ 3 0.999953 5.59478e-06
	+ 4 109.47 0.00046323
	+---------------- Step 108000 ----- CPU = 283.3857 (sec) ----------------
	+TotEng = -3332.7882 KinEng = 643.9148 Temp = 296.7309
	+PotEng = -3976.7030 E_bond = 1.2939 E_angle = 1.9075
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.2796
	+E_coul = 14849.7634 E_long = -19506.9474 Press = -1635.1534
	+Volume = 10924.3076
	+SHAKE stats (type/ave/delta) on step 109000
	+ 3 1.00003 7.46914e-06
	+ 4 109.47 0.000602461
	+---------------- Step 109000 ----- CPU = 286.0345 (sec) ----------------
	+TotEng = -3327.2253 KinEng = 632.3944 Temp = 291.4220
	+PotEng = -3959.6197 E_bond = 1.1515 E_angle = 3.2362
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.2674
	+E_coul = 14813.4989 E_long = -19508.7738 Press = 13.1743
	+Volume = 10891.8572
	+SHAKE stats (type/ave/delta) on step 110000
	+ 3 0.999998 4.7642e-06
	+ 4 109.47 0.000394075
	+---------------- Step 110000 ----- CPU = 288.5822 (sec) ----------------
	+TotEng = -3356.4561 KinEng = 644.8129 Temp = 297.1447
	+PotEng = -4001.2690 E_bond = 2.7432 E_angle = 1.9789
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5032
	+E_coul = 14748.1794 E_long = -19508.6736 Press = -94.3609
	+Volume = 10771.2451
	+SHAKE stats (type/ave/delta) on step 111000
	+ 3 1 4.29539e-06
	+ 4 109.47 0.000394212
	+---------------- Step 111000 ----- CPU = 291.1244 (sec) ----------------
	+TotEng = -3364.7036 KinEng = 631.4599 Temp = 290.9914
	+PotEng = -3996.1634 E_bond = 1.0598 E_angle = 1.4086
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.2092
	+E_coul = 14770.9081 E_long = -19506.7491 Press = 45.7150
	+Volume = 10656.9627
	+SHAKE stats (type/ave/delta) on step 112000
	+ 3 0.999993 5.97349e-06
	+ 4 109.47 0.000530948
	+---------------- Step 112000 ----- CPU = 293.7292 (sec) ----------------
	+TotEng = -3367.1494 KinEng = 657.5294 Temp = 303.0048
	+PotEng = -4024.6787 E_bond = 1.1431 E_angle = 2.7189
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.1585
	+E_coul = 14692.8394 E_long = -19508.5386 Press = 1360.5807
	+Volume = 10458.5995
	+SHAKE stats (type/ave/delta) on step 113000
	+ 3 0.999941 6.42162e-06
	+ 4 109.47 0.000768703
	+---------------- Step 113000 ----- CPU = 296.3126 (sec) ----------------
	+TotEng = -3420.5670 KinEng = 656.2383 Temp = 302.4098
	+PotEng = -4076.8052 E_bond = 2.1259 E_angle = 0.9715
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.0794
	+E_coul = 14625.7276 E_long = -19510.7096 Press = 558.7891
	+Volume = 10631.8024
	+SHAKE stats (type/ave/delta) on step 114000
	+ 3 1.00007 7.13822e-06
	+ 4 109.47 0.000556798
	+---------------- Step 114000 ----- CPU = 298.9356 (sec) ----------------
	+TotEng = -3316.1311 KinEng = 658.9383 Temp = 303.6541
	+PotEng = -3975.0694 E_bond = 0.9589 E_angle = 0.8165
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.0111
	+E_coul = 14778.5119 E_long = -19509.3678 Press = 510.3562
	+Volume = 10917.0900
	+SHAKE stats (type/ave/delta) on step 115000
	+ 3 1.00008 3.68787e-06
	+ 4 109.47 0.00037612
	+---------------- Step 115000 ----- CPU = 301.5526 (sec) ----------------
	+TotEng = -3331.1548 KinEng = 649.4768 Temp = 299.2940
	+PotEng = -3980.6316 E_bond = 2.8578 E_angle = 3.0256
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.8803
	+E_coul = 14832.2763 E_long = -19508.6716 Press = -1006.1903
	+Volume = 10737.9592
	+SHAKE stats (type/ave/delta) on step 116000
	+ 3 0.999933 4.7877e-06
	+ 4 109.47 0.00051974
	+---------------- Step 116000 ----- CPU = 304.1801 (sec) ----------------
	+TotEng = -3395.5939 KinEng = 636.4618 Temp = 293.2964
	+PotEng = -4032.0557 E_bond = 1.5032 E_angle = 2.3295
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.7682
	+E_coul = 14685.7825 E_long = -19506.4392 Press = 584.0460
	+Volume = 10710.4563
	+SHAKE stats (type/ave/delta) on step 117000
	+ 3 0.999984 9.3518e-06
	+ 4 109.47 0.000678252
	+---------------- Step 117000 ----- CPU = 306.7505 (sec) ----------------
	+TotEng = -3327.8393 KinEng = 639.7426 Temp = 294.8082
	+PotEng = -3967.5819 E_bond = 2.3728 E_angle = 2.8036
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4821
	+E_coul = 14775.5299 E_long = -19507.7704 Press = 385.4708
	+Volume = 10730.5846
	+SHAKE stats (type/ave/delta) on step 118000
	+ 3 1.00007 4.17951e-06
	+ 4 109.47 0.000393709
	+---------------- Step 118000 ----- CPU = 309.3614 (sec) ----------------
	+TotEng = -3369.7343 KinEng = 662.0922 Temp = 305.1075
	+PotEng = -4031.8265 E_bond = 1.3588 E_angle = 1.9618
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.2324
	+E_coul = 14676.2682 E_long = -19508.6477 Press = 893.1467
	+Volume = 10776.8624
	+SHAKE stats (type/ave/delta) on step 119000
	+ 3 1.00004 1.67072e-05
	+ 4 109.47 0.000899991
	+---------------- Step 119000 ----- CPU = 311.9382 (sec) ----------------
	+TotEng = -3348.8582 KinEng = 672.3043 Temp = 309.8134
	+PotEng = -4021.1625 E_bond = 1.6070 E_angle = 2.1588
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.0733
	+E_coul = 14666.0770 E_long = -19507.0787 Press = 971.4831
	+Volume = 10834.3536
	+SHAKE stats (type/ave/delta) on step 120000
	+ 3 0.99993 4.16998e-06
	+ 4 109.47 0.000396193
	+---------------- Step 120000 ----- CPU = 314.6622 (sec) ----------------
	+TotEng = -3461.5138 KinEng = 612.9746 Temp = 282.4729
	+PotEng = -4074.4885 E_bond = 1.2159 E_angle = 4.5779
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3842
	+E_coul = 14665.5640 E_long = -19509.2305 Press = -273.6322
	+Volume = 10695.9203
	+SHAKE stats (type/ave/delta) on step 121000
	+ 3 1.00008 1.00661e-05
	+ 4 109.47 0.000725403
	+---------------- Step 121000 ----- CPU = 317.2919 (sec) ----------------
	+TotEng = -3358.8672 KinEng = 667.2844 Temp = 307.5001
	+PotEng = -4026.1516 E_bond = 2.9420 E_angle = 2.2136
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.2873
	+E_coul = 14710.8576 E_long = -19509.4521 Press = 112.3798
	+Volume = 10854.9279
	+SHAKE stats (type/ave/delta) on step 122000
	+ 3 1.00005 4.28484e-06
	+ 4 109.47 0.000353814
	+---------------- Step 122000 ----- CPU = 319.9598 (sec) ----------------
	+TotEng = -3389.0023 KinEng = 637.0513 Temp = 293.5680
	+PotEng = -4026.0536 E_bond = 2.0390 E_angle = 1.3731
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 875.7538
	+E_coul = 14602.2924 E_long = -19507.5120 Press = 1991.4585
	+Volume = 10937.7804
	+SHAKE stats (type/ave/delta) on step 123000
	+ 3 1.00004 5.90739e-06
	+ 4 109.47 0.000638255
	+---------------- Step 123000 ----- CPU = 322.5978 (sec) ----------------
	+TotEng = -3352.2239 KinEng = 671.0719 Temp = 309.2455
	+PotEng = -4023.2958 E_bond = 1.9686 E_angle = 3.1269
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.7579
	+E_coul = 14786.8916 E_long = -19510.0408 Press = -1234.2697
	+Volume = 10936.9540
	+SHAKE stats (type/ave/delta) on step 124000
	+ 3 0.999994 6.17428e-06
	+ 4 109.47 0.000631089
	+---------------- Step 124000 ----- CPU = 325.2513 (sec) ----------------
	+TotEng = -3359.7100 KinEng = 659.4836 Temp = 303.9053
	+PotEng = -4019.1936 E_bond = 2.0520 E_angle = 2.1931
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.3133
	+E_coul = 14721.3658 E_long = -19509.1178 Press = 318.3882
	+Volume = 10625.3471
	+SHAKE stats (type/ave/delta) on step 125000
	+ 3 1.00006 1.78086e-05
	+ 4 109.47 0.00118137
	+---------------- Step 125000 ----- CPU = 327.8930 (sec) ----------------
	+TotEng = -3387.3799 KinEng = 640.3779 Temp = 295.1010
	+PotEng = -4027.7578 E_bond = 1.0712 E_angle = 3.0602
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1804
	+E_coul = 14732.7942 E_long = -19506.8637 Press = -497.7773
	+Volume = 10801.9436
	+SHAKE stats (type/ave/delta) on step 126000
	+ 3 0.999897 1.29644e-05
	+ 4 109.47 0.00139213
	+---------------- Step 126000 ----- CPU = 330.5917 (sec) ----------------
	+TotEng = -3316.2914 KinEng = 644.6924 Temp = 297.0892
	+PotEng = -3960.9838 E_bond = 0.8270 E_angle = 2.2713
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.4770
	+E_coul = 14825.2231 E_long = -19506.7823 Press = -520.1221
	+Volume = 10997.0086
	+SHAKE stats (type/ave/delta) on step 127000
	+ 3 0.99998 7.14873e-06
	+ 4 109.47 0.000582573
	+---------------- Step 127000 ----- CPU = 333.3613 (sec) ----------------
	+TotEng = -3362.6722 KinEng = 662.0308 Temp = 305.0791
	+PotEng = -4024.7030 E_bond = 1.3894 E_angle = 2.3564
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.6866
	+E_coul = 14671.6779 E_long = -19506.8133 Press = 735.5046
	+Volume = 10746.7477
	+SHAKE stats (type/ave/delta) on step 128000
	+ 3 1.00007 9.47096e-06
	+ 4 109.47 0.00065317
	+---------------- Step 128000 ----- CPU = 336.0695 (sec) ----------------
	+TotEng = -3363.3411 KinEng = 640.5278 Temp = 295.1700
	+PotEng = -4003.8689 E_bond = 2.7879 E_angle = 3.4693
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0545
	+E_coul = 14720.2999 E_long = -19508.4804 Press = 804.4823
	+Volume = 10777.6025
	+SHAKE stats (type/ave/delta) on step 129000
	+ 3 1.00009 7.03837e-06
	+ 4 109.47 0.000620448
	+---------------- Step 129000 ----- CPU = 338.7688 (sec) ----------------
	+TotEng = -3376.5376 KinEng = 664.3832 Temp = 306.1632
	+PotEng = -4040.9208 E_bond = 2.5435 E_angle = 3.0495
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7240
	+E_coul = 14685.7386 E_long = -19507.9765 Press = 246.4119
	+Volume = 10716.6370
	+SHAKE stats (type/ave/delta) on step 130000
	+ 3 1.00011 5.89797e-06
	+ 4 109.47 0.000612352
	+---------------- Step 130000 ----- CPU = 341.5069 (sec) ----------------
	+TotEng = -3326.4286 KinEng = 635.5339 Temp = 292.8688
	+PotEng = -3961.9625 E_bond = 1.4747 E_angle = 5.9125
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0765
	+E_coul = 14826.4703 E_long = -19508.8966 Press = -205.6695
	+Volume = 10949.4939
	+SHAKE stats (type/ave/delta) on step 131000
	+ 3 1.00001 6.43737e-06
	+ 4 109.47 0.000596843
	+---------------- Step 131000 ----- CPU = 344.3175 (sec) ----------------
	+TotEng = -3354.8357 KinEng = 673.0103 Temp = 310.1388
	+PotEng = -4027.8460 E_bond = 2.7688 E_angle = 2.9257
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.1613
	+E_coul = 14709.2966 E_long = -19509.9984 Press = -135.2071
	+Volume = 10983.1632
	+SHAKE stats (type/ave/delta) on step 132000
	+ 3 1.0001 3.4564e-06
	+ 4 109.47 0.000355054
	+---------------- Step 132000 ----- CPU = 346.9260 (sec) ----------------
	+TotEng = -3372.2868 KinEng = 661.1714 Temp = 304.6831
	+PotEng = -4033.4582 E_bond = 2.2835 E_angle = 4.1552
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9030
	+E_coul = 14728.3480 E_long = -19511.1478 Press = -461.2548
	+Volume = 10916.3895
	+SHAKE stats (type/ave/delta) on step 133000
	+ 3 0.999888 1.01818e-05
	+ 4 109.47 0.000964251
	+---------------- Step 133000 ----- CPU = 349.4453 (sec) ----------------
	+TotEng = -3355.5560 KinEng = 640.7610 Temp = 295.2775
	+PotEng = -3996.3170 E_bond = 1.4184 E_angle = 5.4982
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6415
	+E_coul = 14765.1697 E_long = -19509.0449 Press = -599.1217
	+Volume = 11038.0437
	+SHAKE stats (type/ave/delta) on step 134000
	+ 3 0.99995 7.66857e-06
	+ 4 109.47 0.000650711
	+---------------- Step 134000 ----- CPU = 351.9919 (sec) ----------------
	+TotEng = -3397.1796 KinEng = 660.9618 Temp = 304.5865
	+PotEng = -4058.1414 E_bond = 1.5804 E_angle = 3.1141
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5163
	+E_coul = 14693.3468 E_long = -19507.6990 Press = -645.2380
	+Volume = 10904.3990
	+SHAKE stats (type/ave/delta) on step 135000
	+ 3 1.0001 5.0033e-06
	+ 4 109.47 0.000371745
	+---------------- Step 135000 ----- CPU = 354.5416 (sec) ----------------
	+TotEng = -3380.2373 KinEng = 653.0014 Temp = 300.9182
	+PotEng = -4033.2387 E_bond = 2.7001 E_angle = 2.4783
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.0479
	+E_coul = 14700.3438 E_long = -19510.8088 Press = -133.5732
	+Volume = 10808.6215
	+SHAKE stats (type/ave/delta) on step 136000
	+ 3 0.999982 7.07728e-06
	+ 4 109.47 0.000512779
	+---------------- Step 136000 ----- CPU = 357.0976 (sec) ----------------
	+TotEng = -3364.5827 KinEng = 627.7341 Temp = 289.2744
	+PotEng = -3992.3168 E_bond = 3.2985 E_angle = 3.4949
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.7564
	+E_coul = 14787.3698 E_long = -19509.2364 Press = -590.6319
	+Volume = 10932.6217
	+SHAKE stats (type/ave/delta) on step 137000
	+ 3 1.00004 1.08466e-05
	+ 4 109.47 0.00115285
	+---------------- Step 137000 ----- CPU = 359.7006 (sec) ----------------
	+TotEng = -3372.7399 KinEng = 659.9511 Temp = 304.1208
	+PotEng = -4032.6909 E_bond = 1.2958 E_angle = 4.2999
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6537
	+E_coul = 14692.0187 E_long = -19507.9590 Press = 105.8697
	+Volume = 10898.9383
	+SHAKE stats (type/ave/delta) on step 138000
	+ 3 0.999977 1.0667e-05
	+ 4 109.47 0.00071954
	+---------------- Step 138000 ----- CPU = 362.3204 (sec) ----------------
	+TotEng = -3391.8903 KinEng = 636.7641 Temp = 293.4357
	+PotEng = -4028.6545 E_bond = 1.3448 E_angle = 1.1863
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3431
	+E_coul = 14734.4339 E_long = -19507.9626 Press = -244.1717
	+Volume = 10687.1849
	+SHAKE stats (type/ave/delta) on step 139000
	+ 3 1.00005 4.13922e-06
	+ 4 109.47 0.000479518
	+---------------- Step 139000 ----- CPU = 364.9132 (sec) ----------------
	+TotEng = -3339.2859 KinEng = 648.6823 Temp = 298.9278
	+PotEng = -3987.9681 E_bond = 1.2435 E_angle = 6.2435
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.2257
	+E_coul = 14769.1047 E_long = -19508.7854 Press = 91.5910
	+Volume = 10740.3597
	+SHAKE stats (type/ave/delta) on step 140000
	+ 3 1.00005 4.43748e-06
	+ 4 109.47 0.000427052
	+---------------- Step 140000 ----- CPU = 367.5219 (sec) ----------------
	+TotEng = -3287.3255 KinEng = 659.0603 Temp = 303.7103
	+PotEng = -3946.3858 E_bond = 3.4844 E_angle = 3.8679
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.9195
	+E_coul = 14807.2459 E_long = -19508.9034 Press = -211.3720
	+Volume = 11084.6088
	+SHAKE stats (type/ave/delta) on step 141000
	+ 3 0.999998 8.63678e-06
	+ 4 109.47 0.000716234
	+---------------- Step 141000 ----- CPU = 370.1242 (sec) ----------------
	+TotEng = -3312.4983 KinEng = 704.8151 Temp = 324.7951
	+PotEng = -4017.3134 E_bond = 1.2256 E_angle = 4.9707
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.8521
	+E_coul = 14703.2822 E_long = -19508.6440 Press = 853.4740
	+Volume = 10733.0480
	+SHAKE stats (type/ave/delta) on step 142000
	+ 3 0.999968 7.38215e-06
	+ 4 109.47 0.000765884
	+---------------- Step 142000 ----- CPU = 372.7171 (sec) ----------------
	+TotEng = -3299.9106 KinEng = 669.8400 Temp = 308.6778
	+PotEng = -3969.7507 E_bond = 3.5903 E_angle = 4.5972
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.8842
	+E_coul = 14747.8773 E_long = -19508.6996 Press = 526.0473
	+Volume = 10869.1740
	+SHAKE stats (type/ave/delta) on step 143000
	+ 3 0.999927 3.84781e-06
	+ 4 109.47 0.000379004
	+---------------- Step 143000 ----- CPU = 375.5013 (sec) ----------------
	+TotEng = -3353.8386 KinEng = 662.8617 Temp = 305.4620
	+PotEng = -4016.7003 E_bond = 1.2698 E_angle = 6.5867
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.5029
	+E_coul = 14753.6187 E_long = -19508.6784 Press = -212.7571
	+Volume = 10740.5651
	+SHAKE stats (type/ave/delta) on step 144000
	+ 3 0.999884 2.61332e-05
	+ 4 109.47 0.0022663
	+---------------- Step 144000 ----- CPU = 378.1438 (sec) ----------------
	+TotEng = -3389.5269 KinEng = 643.6026 Temp = 296.5870
	+PotEng = -4033.1295 E_bond = 1.6671 E_angle = 2.5866
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3450
	+E_coul = 14720.4665 E_long = -19508.1946 Press = 68.7726
	+Volume = 10561.3252
	+SHAKE stats (type/ave/delta) on step 145000
	+ 3 1.00001 1.31767e-05
	+ 4 109.47 0.00155876
	+---------------- Step 145000 ----- CPU = 380.7506 (sec) ----------------
	+TotEng = -3399.4763 KinEng = 654.8093 Temp = 301.7513
	+PotEng = -4054.2857 E_bond = 3.8447 E_angle = 3.9602
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.9339
	+E_coul = 14691.9043 E_long = -19509.9288 Press = -551.1289
	+Volume = 10841.4527
	+SHAKE stats (type/ave/delta) on step 146000
	+ 3 1.00002 5.92298e-06
	+ 4 109.47 0.000410846
	+---------------- Step 146000 ----- CPU = 383.3178 (sec) ----------------
	+TotEng = -3388.3240 KinEng = 645.2954 Temp = 297.3671
	+PotEng = -4033.6194 E_bond = 3.1035 E_angle = 4.5231
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.3146
	+E_coul = 14637.1852 E_long = -19506.7458 Press = 1007.1760
	+Volume = 10885.0768
	+SHAKE stats (type/ave/delta) on step 147000
	+ 3 1.00002 1.11985e-05
	+ 4 109.47 0.00100588
	+---------------- Step 147000 ----- CPU = 385.9519 (sec) ----------------
	+TotEng = -3366.2511 KinEng = 664.0179 Temp = 305.9949
	+PotEng = -4030.2690 E_bond = 1.6176 E_angle = 4.3887
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8967
	+E_coul = 14728.5691 E_long = -19508.7411 Press = -239.9148
	+Volume = 10838.7921
	+SHAKE stats (type/ave/delta) on step 148000
	+ 3 1.00012 4.39206e-06
	+ 4 109.47 0.000399531
	+---------------- Step 148000 ----- CPU = 388.6067 (sec) ----------------
	+TotEng = -3363.2236 KinEng = 638.8842 Temp = 294.4127
	+PotEng = -4002.1078 E_bond = 1.4805 E_angle = 3.6735
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3747
	+E_coul = 14732.9840 E_long = -19506.6205 Press = -59.9105
	+Volume = 10974.4503
	+SHAKE stats (type/ave/delta) on step 149000
	+ 3 1.00007 9.6878e-06
	+ 4 109.47 0.000799329
	+---------------- Step 149000 ----- CPU = 391.2973 (sec) ----------------
	+TotEng = -3435.8692 KinEng = 637.8206 Temp = 293.9225
	+PotEng = -4073.6898 E_bond = 1.0339 E_angle = 5.0979
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4943
	+E_coul = 14657.1135 E_long = -19509.4293 Press = -89.9684
	+Volume = 10773.3134
	+SHAKE stats (type/ave/delta) on step 150000
	+ 3 1.00005 4.75466e-06
	+ 4 109.47 0.000408107
	+---------------- Step 150000 ----- CPU = 393.9823 (sec) ----------------
	+TotEng = -3354.2439 KinEng = 669.0713 Temp = 308.3235
	+PotEng = -4023.3152 E_bond = 0.8235 E_angle = 5.5036
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4884
	+E_coul = 14720.9744 E_long = -19507.1050 Press = -63.7602
	+Volume = 10855.1460
	+SHAKE stats (type/ave/delta) on step 151000
	+ 3 0.999963 4.85028e-06
	+ 4 109.47 0.000526088
	+---------------- Step 151000 ----- CPU = 396.5803 (sec) ----------------
	+TotEng = -3354.1902 KinEng = 647.6738 Temp = 298.4631
	+PotEng = -4001.8640 E_bond = 2.4840 E_angle = 4.3732
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.6378
	+E_coul = 14758.5313 E_long = -19508.8902 Press = -422.6589
	+Volume = 10938.3287
	+SHAKE stats (type/ave/delta) on step 152000
	+ 3 1.00002 4.49188e-06
	+ 4 109.47 0.000436944
	+---------------- Step 152000 ----- CPU = 399.1970 (sec) ----------------
	+TotEng = -3409.3164 KinEng = 622.8848 Temp = 287.0398
	+PotEng = -4032.2012 E_bond = 1.7217 E_angle = 4.7981
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0808
	+E_coul = 14714.9248 E_long = -19511.7266 Press = 155.0357
	+Volume = 10724.6462
	+SHAKE stats (type/ave/delta) on step 153000
	+ 3 0.999992 4.939e-06
	+ 4 109.47 0.000387878
	+---------------- Step 153000 ----- CPU = 401.8966 (sec) ----------------
	+TotEng = -3402.8989 KinEng = 610.8191 Temp = 281.4796
	+PotEng = -4013.7180 E_bond = 0.8210 E_angle = 1.4441
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3074
	+E_coul = 14722.6198 E_long = -19508.9103 Press = -3.2224
	+Volume = 10830.7173
	+SHAKE stats (type/ave/delta) on step 154000
	+ 3 0.999928 8.20347e-06
	+ 4 109.47 0.000609906
	+---------------- Step 154000 ----- CPU = 404.8694 (sec) ----------------
	+TotEng = -3364.7130 KinEng = 671.9619 Temp = 309.6556
	+PotEng = -4036.6749 E_bond = 0.8721 E_angle = 2.0194
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.8121
	+E_coul = 14705.2239 E_long = -19509.6024 Press = 96.8631
	+Volume = 10970.0387
	+SHAKE stats (type/ave/delta) on step 155000
	+ 3 0.999962 5.74452e-06
	+ 4 109.47 0.000487316
	+---------------- Step 155000 ----- CPU = 407.6182 (sec) ----------------
	+TotEng = -3366.7865 KinEng = 671.6415 Temp = 309.5080
	+PotEng = -4038.4280 E_bond = 1.7761 E_angle = 2.6470
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.7086
	+E_coul = 14687.8550 E_long = -19509.4147 Press = 160.2448
	+Volume = 10874.9572
	+SHAKE stats (type/ave/delta) on step 156000
	+ 3 1.00001 3.91445e-06
	+ 4 109.47 0.00035021
	+---------------- Step 156000 ----- CPU = 410.3278 (sec) ----------------
	+TotEng = -3324.1055 KinEng = 685.1494 Temp = 315.7327
	+PotEng = -4009.2549 E_bond = 2.5452 E_angle = 2.3440
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1024
	+E_coul = 14719.1329 E_long = -19508.3793 Press = 54.6071
	+Volume = 11085.1217
	+SHAKE stats (type/ave/delta) on step 157000
	+ 3 1.00002 8.10387e-06
	+ 4 109.47 0.00069357
	+---------------- Step 157000 ----- CPU = 413.0869 (sec) ----------------
	+TotEng = -3386.7276 KinEng = 619.7559 Temp = 285.5979
	+PotEng = -4006.4834 E_bond = 3.8232 E_angle = 1.4773
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.2243
	+E_coul = 14708.4088 E_long = -19507.4170 Press = 693.7914
	+Volume = 10808.0175
	+SHAKE stats (type/ave/delta) on step 158000
	+ 3 0.999945 4.77889e-06
	+ 4 109.47 0.000402245
	+---------------- Step 158000 ----- CPU = 415.8037 (sec) ----------------
	+TotEng = -3386.5456 KinEng = 635.4881 Temp = 292.8476
	+PotEng = -4022.0336 E_bond = 1.8105 E_angle = 4.2727
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.0237
	+E_coul = 14734.7767 E_long = -19510.9172 Press = -313.8610
	+Volume = 10841.8205
	+SHAKE stats (type/ave/delta) on step 159000
	+ 3 0.999938 7.41314e-06
	+ 4 109.47 0.000713689
	+---------------- Step 159000 ----- CPU = 418.5807 (sec) ----------------
	+TotEng = -3321.5083 KinEng = 638.4248 Temp = 294.2009
	+PotEng = -3959.9331 E_bond = 1.5122 E_angle = 3.0326
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0212
	+E_coul = 14778.8781 E_long = -19506.3772 Press = 464.7350
	+Volume = 10844.1096
	+SHAKE stats (type/ave/delta) on step 160000
	+ 3 1.00002 4.65761e-06
	+ 4 109.47 0.000442643
	+---------------- Step 160000 ----- CPU = 421.3532 (sec) ----------------
	+TotEng = -3343.0480 KinEng = 650.1817 Temp = 299.6188
	+PotEng = -3993.2298 E_bond = 2.0245 E_angle = 2.7912
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0528
	+E_coul = 14741.1147 E_long = -19507.2130 Press = 116.1192
	+Volume = 10908.0543
	+SHAKE stats (type/ave/delta) on step 161000
	+ 3 0.999949 3.65329e-06
	+ 4 109.47 0.000367867
	+---------------- Step 161000 ----- CPU = 424.1211 (sec) ----------------
	+TotEng = -3332.3700 KinEng = 660.9032 Temp = 304.5595
	+PotEng = -3993.2732 E_bond = 0.9861 E_angle = 2.4905
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3871
	+E_coul = 14786.2541 E_long = -19506.3909 Press = -46.1557
	+Volume = 10736.9915
	+SHAKE stats (type/ave/delta) on step 162000
	+ 3 0.99999 6.59499e-06
	+ 4 109.47 0.000451343
	+---------------- Step 162000 ----- CPU = 426.9157 (sec) ----------------
	+TotEng = -3424.8504 KinEng = 637.1386 Temp = 293.6082
	+PotEng = -4061.9889 E_bond = 0.2769 E_angle = 2.1036
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0783
	+E_coul = 14663.1398 E_long = -19507.5875 Press = 228.2986
	+Volume = 10681.7100
	+SHAKE stats (type/ave/delta) on step 163000
	+ 3 1.00003 4.16514e-06
	+ 4 109.47 0.000446696
	+---------------- Step 163000 ----- CPU = 429.7231 (sec) ----------------
	+TotEng = -3318.1329 KinEng = 686.7186 Temp = 316.4559
	+PotEng = -4004.8515 E_bond = 1.1094 E_angle = 2.2153
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.9519
	+E_coul = 14712.7468 E_long = -19506.8750 Press = 342.5020
	+Volume = 11008.2834
	+SHAKE stats (type/ave/delta) on step 164000
	+ 3 0.99998 6.82477e-06
	+ 4 109.47 0.000593233
	+---------------- Step 164000 ----- CPU = 432.6436 (sec) ----------------
	+TotEng = -3331.1609 KinEng = 664.6115 Temp = 306.2684
	+PotEng = -3995.7724 E_bond = 0.6499 E_angle = 1.7268
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.9599
	+E_coul = 14795.9292 E_long = -19510.0382 Press = -593.7650
	+Volume = 11021.3632
	+SHAKE stats (type/ave/delta) on step 165000
	+ 3 1.00005 6.08684e-06
	+ 4 109.47 0.000488658
	+---------------- Step 165000 ----- CPU = 435.4895 (sec) ----------------
	+TotEng = -3292.3147 KinEng = 676.7737 Temp = 311.8730
	+PotEng = -3969.0883 E_bond = 0.8806 E_angle = 1.5997
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.2072
	+E_coul = 14801.3229 E_long = -19509.0987 Press = -246.6705
	+Volume = 10892.3019
	+SHAKE stats (type/ave/delta) on step 166000
	+ 3 1.00013 1.42393e-05
	+ 4 109.47 0.00173478
	+---------------- Step 166000 ----- CPU = 438.0853 (sec) ----------------
	+TotEng = -3369.0596 KinEng = 629.1847 Temp = 289.9429
	+PotEng = -3998.2443 E_bond = 1.2756 E_angle = 2.2643
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2253
	+E_coul = 14739.8110 E_long = -19510.8205 Press = 544.1686
	+Volume = 10746.0963
	+SHAKE stats (type/ave/delta) on step 167000
	+ 3 0.999945 3.75475e-06
	+ 4 109.47 0.000395926
	+---------------- Step 167000 ----- CPU = 440.7225 (sec) ----------------
	+TotEng = -3364.5324 KinEng = 658.6418 Temp = 303.5174
	+PotEng = -4023.1742 E_bond = 1.0024 E_angle = 2.2276
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1796
	+E_coul = 14744.0255 E_long = -19509.6092 Press = -422.2427
	+Volume = 10815.1516
	+SHAKE stats (type/ave/delta) on step 168000
	+ 3 0.999981 1.28421e-05
	+ 4 109.47 0.000977429
	+---------------- Step 168000 ----- CPU = 443.3754 (sec) ----------------
	+TotEng = -3341.9158 KinEng = 665.4477 Temp = 306.6537
	+PotEng = -4007.3635 E_bond = 0.6613 E_angle = 1.3623
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.2888
	+E_coul = 14706.4426 E_long = -19511.1183 Press = 1069.4389
	+Volume = 10801.2090
	+SHAKE stats (type/ave/delta) on step 169000
	+ 3 0.999966 4.50696e-06
	+ 4 109.47 0.000373035
	+---------------- Step 169000 ----- CPU = 446.0105 (sec) ----------------
	+TotEng = -3310.7735 KinEng = 647.5893 Temp = 298.4241
	+PotEng = -3958.3628 E_bond = 0.8727 E_angle = 1.5022
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5139
	+E_coul = 14853.0002 E_long = -19507.2516 Press = -647.5280
	+Volume = 10832.3504
	+SHAKE stats (type/ave/delta) on step 170000
	+ 3 1.00004 5.20452e-06
	+ 4 109.47 0.00041458
	+---------------- Step 170000 ----- CPU = 448.6655 (sec) ----------------
	+TotEng = -3348.6487 KinEng = 676.4616 Temp = 311.7292
	+PotEng = -4025.1103 E_bond = 0.9771 E_angle = 2.7679
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7510
	+E_coul = 14721.1316 E_long = -19506.7379 Press = 146.8001
	+Volume = 10715.0430
	+SHAKE stats (type/ave/delta) on step 171000
	+ 3 0.999839 5.37716e-06
	+ 4 109.47 0.000478421
	+---------------- Step 171000 ----- CPU = 451.3530 (sec) ----------------
	+TotEng = -3440.8126 KinEng = 649.5915 Temp = 299.3468
	+PotEng = -4090.4041 E_bond = 1.0930 E_angle = 0.9397
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.6972
	+E_coul = 14622.1763 E_long = -19509.3103 Press = 468.3559
	+Volume = 10661.8366
	+SHAKE stats (type/ave/delta) on step 172000
	+ 3 1.00009 3.74683e-06
	+ 4 109.47 0.00038413
	+---------------- Step 172000 ----- CPU = 454.0701 (sec) ----------------
	+TotEng = -3409.8247 KinEng = 631.6809 Temp = 291.0932
	+PotEng = -4041.5056 E_bond = 1.2314 E_angle = 2.1463
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.4703
	+E_coul = 14684.3111 E_long = -19509.6646 Press = 329.4311
	+Volume = 10710.3179
	+SHAKE stats (type/ave/delta) on step 173000
	+ 3 1.00009 1.24929e-05
	+ 4 109.47 0.000913852
	+---------------- Step 173000 ----- CPU = 456.7256 (sec) ----------------
	+TotEng = -3400.2083 KinEng = 629.9895 Temp = 290.3138
	+PotEng = -4030.1978 E_bond = 0.5467 E_angle = 1.9306
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3463
	+E_coul = 14759.8248 E_long = -19507.8462 Press = -1158.4434
	+Volume = 11023.3551
	+SHAKE stats (type/ave/delta) on step 174000
	+ 3 1.00001 8.71695e-06
	+ 4 109.47 0.000748383
	+---------------- Step 174000 ----- CPU = 459.3457 (sec) ----------------
	+TotEng = -3338.9842 KinEng = 610.9947 Temp = 281.5605
	+PotEng = -3949.9789 E_bond = 0.4511 E_angle = 2.8014
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3472
	+E_coul = 14818.4803 E_long = -19508.0588 Press = -161.3716
	+Volume = 11148.4757
	+SHAKE stats (type/ave/delta) on step 175000
	+ 3 1.00002 5.20327e-06
	+ 4 109.47 0.000440837
	+---------------- Step 175000 ----- CPU = 462.0287 (sec) ----------------
	+TotEng = -3400.3782 KinEng = 648.8807 Temp = 299.0193
	+PotEng = -4049.2589 E_bond = 0.7469 E_angle = 0.6930
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1233
	+E_coul = 14692.5517 E_long = -19507.3737 Press = -491.1776
	+Volume = 11075.3294
	+SHAKE stats (type/ave/delta) on step 176000
	+ 3 0.999921 9.36038e-06
	+ 4 109.47 0.000705559
	+---------------- Step 176000 ----- CPU = 464.8377 (sec) ----------------
	+TotEng = -3298.9515 KinEng = 675.9468 Temp = 311.4920
	+PotEng = -3974.8984 E_bond = 0.7002 E_angle = 0.9025
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8468
	+E_coul = 14784.0776 E_long = -19509.4255 Press = 739.6516
	+Volume = 10657.2800
	+SHAKE stats (type/ave/delta) on step 177000
	+ 3 0.999972 5.90378e-06
	+ 4 109.47 0.000540973
	+---------------- Step 177000 ----- CPU = 467.4658 (sec) ----------------
	+TotEng = -3392.5622 KinEng = 667.3626 Temp = 307.5361
	+PotEng = -4059.9248 E_bond = 1.1059 E_angle = 1.3323
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.6626
	+E_coul = 14642.5433 E_long = -19509.5688 Press = 782.1770
	+Volume = 10869.4776
	+SHAKE stats (type/ave/delta) on step 178000
	+ 3 0.99991 5.38918e-06
	+ 4 109.47 0.00039391
	+---------------- Step 178000 ----- CPU = 470.1001 (sec) ----------------
	+TotEng = -3358.8211 KinEng = 645.5416 Temp = 297.4806
	+PotEng = -4004.3628 E_bond = 0.6007 E_angle = 1.7192
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.5018
	+E_coul = 14775.1493 E_long = -19507.3338 Press = -616.9288
	+Volume = 10910.2381
	+SHAKE stats (type/ave/delta) on step 179000
	+ 3 0.999874 4.06495e-06
	+ 4 109.47 0.000361761
	+---------------- Step 179000 ----- CPU = 472.8268 (sec) ----------------
	+TotEng = -3363.6597 KinEng = 624.7177 Temp = 287.8844
	+PotEng = -3988.3774 E_bond = 0.9292 E_angle = 1.2969
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9878
	+E_coul = 14739.6175 E_long = -19505.2088 Press = 416.6856
	+Volume = 10878.1553
	+SHAKE stats (type/ave/delta) on step 180000
	+ 3 1.00004 6.03063e-06
	+ 4 109.47 0.00045173
	+---------------- Step 180000 ----- CPU = 475.5060 (sec) ----------------
	+TotEng = -3335.2248 KinEng = 691.9497 Temp = 318.8665
	+PotEng = -4027.1745 E_bond = 1.8404 E_angle = 1.9871
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3340
	+E_coul = 14722.3800 E_long = -19508.7161 Press = -4.4549
	+Volume = 10768.9407
	+SHAKE stats (type/ave/delta) on step 181000
	+ 3 1.00021 1.22199e-05
	+ 4 109.47 0.00085779
	+---------------- Step 181000 ----- CPU = 478.2000 (sec) ----------------
	+TotEng = -3362.3319 KinEng = 619.6948 Temp = 285.5697
	+PotEng = -3982.0267 E_bond = 2.1391 E_angle = 0.7962
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.9821
	+E_coul = 14807.9616 E_long = -19510.9057 Press = -755.1184
	+Volume = 11019.8137
	+SHAKE stats (type/ave/delta) on step 182000
	+ 3 0.999926 5.82693e-06
	+ 4 109.47 0.000451109
	+---------------- Step 182000 ----- CPU = 480.8661 (sec) ----------------
	+TotEng = -3290.3650 KinEng = 683.1065 Temp = 314.7913
	+PotEng = -3973.4716 E_bond = 2.0364 E_angle = 1.2324
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8427
	+E_coul = 14781.2540 E_long = -19510.8371 Press = 429.2874
	+Volume = 10739.8949
	+SHAKE stats (type/ave/delta) on step 183000
	+ 3 1 8.29891e-06
	+ 4 109.47 0.000931824
	+---------------- Step 183000 ----- CPU = 483.4101 (sec) ----------------
	+TotEng = -3438.0992 KinEng = 642.9729 Temp = 296.2968
	+PotEng = -4081.0721 E_bond = 0.6641 E_angle = 2.1587
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0335
	+E_coul = 14668.4843 E_long = -19510.4126 Press = -184.9629
	+Volume = 10818.2794
	+SHAKE stats (type/ave/delta) on step 184000
	+ 3 0.999928 6.70843e-06
	+ 4 109.47 0.000596968
	+---------------- Step 184000 ----- CPU = 486.0172 (sec) ----------------
	+TotEng = -3413.8622 KinEng = 614.4898 Temp = 283.1711
	+PotEng = -4028.3519 E_bond = 2.3186 E_angle = 1.4739
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.2919
	+E_coul = 14746.9023 E_long = -19508.3387 Press = -971.4764
	+Volume = 10920.9727
	+SHAKE stats (type/ave/delta) on step 185000
	+ 3 1.00003 7.2774e-06
	+ 4 109.47 0.000517962
	+---------------- Step 185000 ----- CPU = 488.5839 (sec) ----------------
	+TotEng = -3345.5321 KinEng = 657.7622 Temp = 303.1120
	+PotEng = -4003.2943 E_bond = 1.1402 E_angle = 1.6430
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7369
	+E_coul = 14765.8692 E_long = -19507.6835 Press = -711.2716
	+Volume = 11038.1646
	+SHAKE stats (type/ave/delta) on step 186000
	+ 3 0.999848 6.33181e-06
	+ 4 109.47 0.000561665
	+---------------- Step 186000 ----- CPU = 491.1338 (sec) ----------------
	+TotEng = -3392.4148 KinEng = 646.4621 Temp = 297.9047
	+PotEng = -4038.8769 E_bond = 0.4043 E_angle = 1.5008
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 825.9422
	+E_coul = 14640.0415 E_long = -19506.7657 Press = 865.7082
	+Volume = 10973.0525
	+SHAKE stats (type/ave/delta) on step 187000
	+ 3 0.999959 3.46207e-06
	+ 4 109.47 0.000348925
	+---------------- Step 187000 ----- CPU = 493.7823 (sec) ----------------
	+TotEng = -3340.6414 KinEng = 647.9572 Temp = 298.5937
	+PotEng = -3988.5986 E_bond = 1.2486 E_angle = 2.1673
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5225
	+E_coul = 14754.1752 E_long = -19505.7123 Press = 170.0146
	+Volume = 10830.5178
	+SHAKE stats (type/ave/delta) on step 188000
	+ 3 1.00005 1.55713e-05
	+ 4 109.47 0.00178177
	+---------------- Step 188000 ----- CPU = 496.3953 (sec) ----------------
	+TotEng = -3376.5867 KinEng = 700.4615 Temp = 322.7889
	+PotEng = -4077.0481 E_bond = 2.0582 E_angle = 2.1575
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5410
	+E_coul = 14650.1342 E_long = -19505.9391 Press = 274.4821
	+Volume = 10786.7765
	+SHAKE stats (type/ave/delta) on step 189000
	+ 3 1.00005 1.07572e-05
	+ 4 109.47 0.000810528
	+---------------- Step 189000 ----- CPU = 498.9640 (sec) ----------------
	+TotEng = -3369.1642 KinEng = 654.3495 Temp = 301.5394
	+PotEng = -4023.5137 E_bond = 1.7493 E_angle = 1.1643
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.4559
	+E_coul = 14750.4292 E_long = -19506.3125 Press = -586.2230
	+Volume = 10827.8202
	+SHAKE stats (type/ave/delta) on step 190000
	+ 3 0.999925 7.32306e-06
	+ 4 109.47 0.000547553
	+---------------- Step 190000 ----- CPU = 501.5501 (sec) ----------------
	+TotEng = -3374.9966 KinEng = 636.4747 Temp = 293.3023
	+PotEng = -4011.4713 E_bond = 1.4385 E_angle = 2.3286
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6223
	+E_coul = 14758.8646 E_long = -19510.7254 Press = 159.2704
	+Volume = 10681.7652
	+SHAKE stats (type/ave/delta) on step 191000
	+ 3 0.999898 5.86724e-06
	+ 4 109.47 0.000626958
	+---------------- Step 191000 ----- CPU = 504.2115 (sec) ----------------
	+TotEng = -3364.0440 KinEng = 653.3804 Temp = 301.0928
	+PotEng = -4017.4244 E_bond = 3.5722 E_angle = 2.4766
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.8093
	+E_coul = 14712.9645 E_long = -19511.2470 Press = 253.6160
	+Volume = 10815.0328
	+SHAKE stats (type/ave/delta) on step 192000
	+ 3 0.999993 3.42865e-06
	+ 4 109.47 0.000367685
	+---------------- Step 192000 ----- CPU = 506.8209 (sec) ----------------
	+TotEng = -3384.0516 KinEng = 638.2864 Temp = 294.1372
	+PotEng = -4022.3380 E_bond = 1.9124 E_angle = 2.5996
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.7065
	+E_coul = 14702.6865 E_long = -19509.2430 Press = 561.7041
	+Volume = 10652.8432
	+SHAKE stats (type/ave/delta) on step 193000
	+ 3 0.999982 7.77414e-06
	+ 4 109.47 0.000669034
	+---------------- Step 193000 ----- CPU = 509.4243 (sec) ----------------
	+TotEng = -3405.7931 KinEng = 656.1605 Temp = 302.3740
	+PotEng = -4061.9536 E_bond = 0.9632 E_angle = 1.1713
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.5386
	+E_coul = 14654.5825 E_long = -19509.2091 Press = 766.1399
	+Volume = 10747.7104
	+SHAKE stats (type/ave/delta) on step 194000
	+ 3 1.00009 4.56086e-06
	+ 4 109.47 0.000463047
	+---------------- Step 194000 ----- CPU = 511.9510 (sec) ----------------
	+TotEng = -3420.6158 KinEng = 650.0466 Temp = 299.5565
	+PotEng = -4070.6624 E_bond = 3.3414 E_angle = 1.9627
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3515
	+E_coul = 14669.8368 E_long = -19507.1548 Press = -441.5087
	+Volume = 10847.1439
	+SHAKE stats (type/ave/delta) on step 195000
	+ 3 0.999964 1.37712e-05
	+ 4 109.47 0.00139411
	+---------------- Step 195000 ----- CPU = 514.5306 (sec) ----------------
	+TotEng = -3398.4201 KinEng = 661.1649 Temp = 304.6801
	+PotEng = -4059.5851 E_bond = 2.2332 E_angle = 2.7889
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3396
	+E_coul = 14697.7623 E_long = -19508.7091 Press = -724.4315
	+Volume = 10831.7724
	+SHAKE stats (type/ave/delta) on step 196000
	+ 3 0.999964 5.27517e-06
	+ 4 109.47 0.000542581
	+---------------- Step 196000 ----- CPU = 517.1203 (sec) ----------------
	+TotEng = -3379.2237 KinEng = 677.5810 Temp = 312.2450
	+PotEng = -4056.8047 E_bond = 1.9071 E_angle = 3.2050
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.7788
	+E_coul = 14680.4932 E_long = -19509.1888 Press = -37.3362
	+Volume = 10738.8142
	+SHAKE stats (type/ave/delta) on step 197000
	+ 3 0.99999 6.11966e-06
	+ 4 109.47 0.000791904
	+---------------- Step 197000 ----- CPU = 519.7208 (sec) ----------------
	+TotEng = -3436.2442 KinEng = 614.7555 Temp = 283.2936
	+PotEng = -4050.9997 E_bond = 3.3750 E_angle = 5.8315
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3511
	+E_coul = 14677.1045 E_long = -19509.6617 Press = -51.3922
	+Volume = 10716.8906
	+SHAKE stats (type/ave/delta) on step 198000
	+ 3 1.00006 6.82392e-06
	+ 4 109.47 0.000546134
	+---------------- Step 198000 ----- CPU = 522.2978 (sec) ----------------
	+TotEng = -3348.3751 KinEng = 648.6963 Temp = 298.9343
	+PotEng = -3997.0714 E_bond = 1.5250 E_angle = 3.7736
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3082
	+E_coul = 14736.2077 E_long = -19506.8860 Press = 224.4597
	+Volume = 10786.0725
	+SHAKE stats (type/ave/delta) on step 199000
	+ 3 1.00007 1.02984e-05
	+ 4 109.47 0.000665951
	+---------------- Step 199000 ----- CPU = 525.1690 (sec) ----------------
	+TotEng = -3319.0515 KinEng = 688.3577 Temp = 317.2112
	+PotEng = -4007.4093 E_bond = 2.0272 E_angle = 3.6202
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.0924
	+E_coul = 14702.2142 E_long = -19507.3632 Press = 939.2263
	+Volume = 10772.3606
	+SHAKE stats (type/ave/delta) on step 200000
	+ 3 0.999986 4.40427e-06
	+ 4 109.47 0.000364196
	+---------------- Step 200000 ----- CPU = 527.8297 (sec) ----------------
	+TotEng = -3383.0875 KinEng = 646.3243 Temp = 297.8412
	+PotEng = -4029.4119 E_bond = 1.1406 E_angle = 4.4128
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.1584
	+E_coul = 14677.7412 E_long = -19506.8648 Press = 502.3111
	+Volume = 10776.5426
	+SHAKE stats (type/ave/delta) on step 201000
	+ 3 0.99992 4.81683e-06
	+ 4 109.47 0.000371553
	+---------------- Step 201000 ----- CPU = 530.5184 (sec) ----------------
	+TotEng = -3319.0117 KinEng = 641.2332 Temp = 295.4951
	+PotEng = -3960.2449 E_bond = 1.1549 E_angle = 2.5698
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.7270
	+E_coul = 14766.4370 E_long = -19507.1336 Press = 953.3395
	+Volume = 10896.0869
	+SHAKE stats (type/ave/delta) on step 202000
	+ 3 1.00002 6.75244e-06
	+ 4 109.47 0.000865068
	+---------------- Step 202000 ----- CPU = 533.1788 (sec) ----------------
	+TotEng = -3341.7297 KinEng = 634.7061 Temp = 292.4873
	+PotEng = -3976.4358 E_bond = 1.8241 E_angle = 5.1158
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4437
	+E_coul = 14775.6550 E_long = -19508.4744 Press = -603.0720
	+Volume = 11181.1253
	+SHAKE stats (type/ave/delta) on step 203000
	+ 3 0.999954 3.75585e-06
	+ 4 109.47 0.000406823
	+---------------- Step 203000 ----- CPU = 535.8564 (sec) ----------------
	+TotEng = -3346.6710 KinEng = 652.8633 Temp = 300.8546
	+PotEng = -3999.5343 E_bond = 2.8793 E_angle = 2.1042
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.0370
	+E_coul = 14728.1832 E_long = -19509.7380 Press = -47.7097
	+Volume = 11087.7833
	+SHAKE stats (type/ave/delta) on step 204000
	+ 3 0.999943 1.42858e-05
	+ 4 109.47 0.000971971
	+---------------- Step 204000 ----- CPU = 538.6333 (sec) ----------------
	+TotEng = -3322.3866 KinEng = 658.4559 Temp = 303.4317
	+PotEng = -3980.8425 E_bond = 2.0385 E_angle = 1.8845
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.0760
	+E_coul = 14730.4115 E_long = -19509.2530 Press = 912.3980
	+Volume = 11048.5636
	+SHAKE stats (type/ave/delta) on step 205000
	+ 3 1.00015 3.5057e-06
	+ 4 109.47 0.000423507
	+---------------- Step 205000 ----- CPU = 541.3643 (sec) ----------------
	+TotEng = -3387.9200 KinEng = 655.4886 Temp = 302.0644
	+PotEng = -4043.4086 E_bond = 3.3066 E_angle = 2.6246
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0794
	+E_coul = 14713.7488 E_long = -19508.1681 Press = -851.3530
	+Volume = 10905.5000
	+SHAKE stats (type/ave/delta) on step 206000
	+ 3 1.00009 4.04109e-06
	+ 4 109.47 0.000402729
	+---------------- Step 206000 ----- CPU = 544.0527 (sec) ----------------
	+TotEng = -3326.4953 KinEng = 667.9071 Temp = 307.7871
	+PotEng = -3994.4024 E_bond = 1.8604 E_angle = 4.6294
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 836.4515
	+E_coul = 14671.0253 E_long = -19508.3689 Press = 1758.3615
	+Volume = 10883.9281
	+SHAKE stats (type/ave/delta) on step 207000
	+ 3 0.999914 6.15603e-06
	+ 4 109.47 0.000505961
	+---------------- Step 207000 ----- CPU = 546.7481 (sec) ----------------
	+TotEng = -3334.8531 KinEng = 687.9783 Temp = 317.0364
	+PotEng = -4022.8314 E_bond = 1.6823 E_angle = 4.0321
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.0130
	+E_coul = 14701.4931 E_long = -19507.0519 Press = -56.2350
	+Volume = 11001.6840
	+SHAKE stats (type/ave/delta) on step 208000
	+ 3 0.999942 3.90153e-06
	+ 4 109.47 0.000490554
	+---------------- Step 208000 ----- CPU = 549.4823 (sec) ----------------
	+TotEng = -3377.9025 KinEng = 660.6660 Temp = 304.4502
	+PotEng = -4038.5685 E_bond = 1.3923 E_angle = 2.7664
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1297
	+E_coul = 14709.0489 E_long = -19509.9058 Press = 86.7454
	+Volume = 10748.1308
	+SHAKE stats (type/ave/delta) on step 209000
	+ 3 0.999978 5.37748e-06
	+ 4 109.47 0.000430822
	+---------------- Step 209000 ----- CPU = 552.1664 (sec) ----------------
	+TotEng = -3320.4807 KinEng = 656.6103 Temp = 302.5813
	+PotEng = -3977.0911 E_bond = 1.8441 E_angle = 3.0193
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2353
	+E_coul = 14746.5713 E_long = -19508.7610 Press = 627.6050
	+Volume = 11020.6841
	+SHAKE stats (type/ave/delta) on step 210000
	+ 3 1.00001 6.79306e-06
	+ 4 109.47 0.000522623
	+---------------- Step 210000 ----- CPU = 554.8642 (sec) ----------------
	+TotEng = -3327.8274 KinEng = 652.1216 Temp = 300.5128
	+PotEng = -3979.9490 E_bond = 4.5376 E_angle = 1.0236
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7365
	+E_coul = 14808.6774 E_long = -19508.9242 Press = -980.6087
	+Volume = 11118.7216
	+SHAKE stats (type/ave/delta) on step 211000
	+ 3 1.00004 5.20822e-06
	+ 4 109.47 0.000519716
	+---------------- Step 211000 ----- CPU = 557.5464 (sec) ----------------
	+TotEng = -3409.2489 KinEng = 626.7759 Temp = 288.8329
	+PotEng = -4036.0248 E_bond = 1.4701 E_angle = 3.2636
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.5844
	+E_coul = 14647.5299 E_long = -19508.8728 Press = 903.2383
	+Volume = 11004.5485
	+SHAKE stats (type/ave/delta) on step 212000
	+ 3 1.00006 4.77993e-06
	+ 4 109.47 0.00037646
	+---------------- Step 212000 ----- CPU = 560.3918 (sec) ----------------
	+TotEng = -3325.2856 KinEng = 652.1206 Temp = 300.5123
	+PotEng = -3977.4062 E_bond = 2.4412 E_angle = 4.1166
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.8922
	+E_coul = 14720.2235 E_long = -19505.0797 Press = 657.1715
	+Volume = 11100.7781
	+SHAKE stats (type/ave/delta) on step 213000
	+ 3 0.999964 8.37987e-06
	+ 4 109.47 0.000785429
	+---------------- Step 213000 ----- CPU = 563.1438 (sec) ----------------
	+TotEng = -3323.6716 KinEng = 623.5233 Temp = 287.3340
	+PotEng = -3947.1949 E_bond = 3.2636 E_angle = 3.3117
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.9937
	+E_coul = 14794.3235 E_long = -19508.0874 Press = -40.0655
	+Volume = 11222.2520
	+SHAKE stats (type/ave/delta) on step 214000
	+ 3 0.999951 4.85198e-06
	+ 4 109.47 0.000525392
	+---------------- Step 214000 ----- CPU = 565.8011 (sec) ----------------
	+TotEng = -3319.6843 KinEng = 663.5601 Temp = 305.7839
	+PotEng = -3983.2445 E_bond = 1.8048 E_angle = 2.2334
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6531
	+E_coul = 14748.1119 E_long = -19508.0476 Press = 559.7996
	+Volume = 10748.1013
	+SHAKE stats (type/ave/delta) on step 215000
	+ 3 1.00001 4.52311e-06
	+ 4 109.47 0.000389212
	+---------------- Step 215000 ----- CPU = 568.4566 (sec) ----------------
	+TotEng = -3366.0693 KinEng = 633.0664 Temp = 291.7317
	+PotEng = -3999.1356 E_bond = 3.0745 E_angle = 2.1538
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.5659
	+E_coul = 14733.0275 E_long = -19505.9573 Press = 505.7491
	+Volume = 10795.6235
	+SHAKE stats (type/ave/delta) on step 216000
	+ 3 0.999984 1.26713e-05
	+ 4 109.47 0.000920726
	+---------------- Step 216000 ----- CPU = 571.1503 (sec) ----------------
	+TotEng = -3318.3357 KinEng = 651.9806 Temp = 300.4478
	+PotEng = -3970.3163 E_bond = 1.6267 E_angle = 2.8077
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6293
	+E_coul = 14781.2674 E_long = -19506.6473 Press = -281.7819
	+Volume = 11050.8771
	+SHAKE stats (type/ave/delta) on step 217000
	+ 3 1.00002 6.46973e-06
	+ 4 109.47 0.00048963
	+---------------- Step 217000 ----- CPU = 573.8623 (sec) ----------------
	+TotEng = -3361.2138 KinEng = 693.3979 Temp = 319.5338
	+PotEng = -4054.6117 E_bond = 3.5806 E_angle = 1.7960
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2296
	+E_coul = 14688.7228 E_long = -19507.9407 Press = -471.1680
	+Volume = 10865.0845
	+SHAKE stats (type/ave/delta) on step 218000
	+ 3 0.999996 5.35235e-06
	+ 4 109.47 0.000407379
	+---------------- Step 218000 ----- CPU = 576.5799 (sec) ----------------
	+TotEng = -3410.8852 KinEng = 660.4560 Temp = 304.3535
	+PotEng = -4071.3413 E_bond = 3.8919 E_angle = 2.2623
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.0488
	+E_coul = 14684.7679 E_long = -19508.3122 Press = -36.7260
	+Volume = 10708.1709
	+SHAKE stats (type/ave/delta) on step 219000
	+ 3 1.00002 1.01815e-05
	+ 4 109.47 0.000822874
	+---------------- Step 219000 ----- CPU = 579.3129 (sec) ----------------
	+TotEng = -3354.9526 KinEng = 652.2168 Temp = 300.5566
	+PotEng = -4007.1695 E_bond = 4.8867 E_angle = 2.6540
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1528
	+E_coul = 14742.3089 E_long = -19509.1718 Press = 27.1808
	+Volume = 10744.6392
	+SHAKE stats (type/ave/delta) on step 220000
	+ 3 1.00007 3.8938e-06
	+ 4 109.47 0.000423479
	+---------------- Step 220000 ----- CPU = 582.0167 (sec) ----------------
	+TotEng = -3362.6232 KinEng = 671.9223 Temp = 309.6374
	+PotEng = -4034.5455 E_bond = 2.1515 E_angle = 1.2500
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.3541
	+E_coul = 14754.2318 E_long = -19506.5329 Press = -1020.2637
	+Volume = 10829.9816
	+SHAKE stats (type/ave/delta) on step 221000
	+ 3 0.999943 4.12599e-06
	+ 4 109.47 0.000404087
	+---------------- Step 221000 ----- CPU = 584.7528 (sec) ----------------
	+TotEng = -3308.1113 KinEng = 650.9335 Temp = 299.9652
	+PotEng = -3959.0447 E_bond = 6.2382 E_angle = 2.0974
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.7821
	+E_coul = 14749.2459 E_long = -19507.4083 Press = 1277.7695
	+Volume = 10592.0758
	+SHAKE stats (type/ave/delta) on step 222000
	+ 3 1.00002 4.9001e-06
	+ 4 109.47 0.000406586
	+---------------- Step 222000 ----- CPU = 587.4384 (sec) ----------------
	+TotEng = -3344.7455 KinEng = 660.4756 Temp = 304.3625
	+PotEng = -4005.2211 E_bond = 2.0290 E_angle = 2.1617
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.1330
	+E_coul = 14723.4485 E_long = -19508.9933 Press = 407.4687
	+Volume = 10900.4919
	+SHAKE stats (type/ave/delta) on step 223000
	+ 3 1.00008 4.15846e-06
	+ 4 109.47 0.000366582
	+---------------- Step 223000 ----- CPU = 590.1754 (sec) ----------------
	+TotEng = -3416.1228 KinEng = 626.4408 Temp = 288.6784
	+PotEng = -4042.5636 E_bond = 1.1354 E_angle = 1.1935
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.7399
	+E_coul = 14738.8987 E_long = -19509.5313 Press = -650.9195
	+Volume = 10718.9767
	+SHAKE stats (type/ave/delta) on step 224000
	+ 3 0.999939 7.1757e-06
	+ 4 109.47 0.00071871
	+---------------- Step 224000 ----- CPU = 592.8964 (sec) ----------------
	+TotEng = -3341.7772 KinEng = 633.9274 Temp = 292.1285
	+PotEng = -3975.7046 E_bond = 4.7728 E_angle = 3.5687
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.8833
	+E_coul = 14738.1993 E_long = -19510.1287 Press = 1097.1502
	+Volume = 10590.9160
	+SHAKE stats (type/ave/delta) on step 225000
	+ 3 1 4.00347e-06
	+ 4 109.47 0.000385026
	+---------------- Step 225000 ----- CPU = 595.7578 (sec) ----------------
	+TotEng = -3307.8517 KinEng = 655.8700 Temp = 302.2401
	+PotEng = -3963.7216 E_bond = 3.0624 E_angle = 2.0924
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.1298
	+E_coul = 14819.9344 E_long = -19503.9406 Press = -957.1939
	+Volume = 11208.5400
	+SHAKE stats (type/ave/delta) on step 226000
	+ 3 1.00003 8.30432e-06
	+ 4 109.47 0.000583728
	+---------------- Step 226000 ----- CPU = 598.5133 (sec) ----------------
	+TotEng = -3352.6651 KinEng = 633.0906 Temp = 291.7428
	+PotEng = -3985.7557 E_bond = 1.8664 E_angle = 2.5822
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.0441
	+E_coul = 14726.7877 E_long = -19510.0361 Press = 678.2700
	+Volume = 10804.4253
	+SHAKE stats (type/ave/delta) on step 227000
	+ 3 1.00004 3.77672e-06
	+ 4 109.47 0.000420891
	+---------------- Step 227000 ----- CPU = 601.2241 (sec) ----------------
	+TotEng = -3366.9274 KinEng = 649.0794 Temp = 299.1108
	+PotEng = -4016.0067 E_bond = 4.2614 E_angle = 4.0502
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.9291
	+E_coul = 14726.8062 E_long = -19509.0537 Press = -279.4750
	+Volume = 10979.0795
	+SHAKE stats (type/ave/delta) on step 228000
	+ 3 0.999971 1.51922e-05
	+ 4 109.47 0.00117693
	+---------------- Step 228000 ----- CPU = 603.9193 (sec) ----------------
	+TotEng = -3356.9212 KinEng = 638.6971 Temp = 294.3264
	+PotEng = -3995.6183 E_bond = 2.6344 E_angle = 3.6724
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.1280
	+E_coul = 14793.5526 E_long = -19509.6056 Press = -680.4134
	+Volume = 10761.0371
	+SHAKE stats (type/ave/delta) on step 229000
	+ 3 0.99995 4.1892e-06
	+ 4 109.47 0.000372367
	+---------------- Step 229000 ----- CPU = 606.6373 (sec) ----------------
	+TotEng = -3411.8106 KinEng = 617.2245 Temp = 284.4314
	+PotEng = -4029.0351 E_bond = 2.0825 E_angle = 3.7513
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.7033
	+E_coul = 14707.6127 E_long = -19507.1849 Press = 261.7820
	+Volume = 10823.2278
	+SHAKE stats (type/ave/delta) on step 230000
	+ 3 1.00002 4.40358e-06
	+ 4 109.47 0.000348972
	+---------------- Step 230000 ----- CPU = 609.3728 (sec) ----------------
	+TotEng = -3338.1772 KinEng = 641.9155 Temp = 295.8095
	+PotEng = -3980.0927 E_bond = 2.2198 E_angle = 4.5734
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1994
	+E_coul = 14772.1995 E_long = -19508.2848 Press = 180.5171
	+Volume = 10877.3581
	+SHAKE stats (type/ave/delta) on step 231000
	+ 3 0.999983 6.40651e-06
	+ 4 109.47 0.000562988
	+---------------- Step 231000 ----- CPU = 612.1132 (sec) ----------------
	+TotEng = -3390.2814 KinEng = 638.1408 Temp = 294.0701
	+PotEng = -4028.4221 E_bond = 1.5652 E_angle = 4.2189
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2706
	+E_coul = 14699.9813 E_long = -19507.4581 Press = 273.5716
	+Volume = 10872.7679
	+SHAKE stats (type/ave/delta) on step 232000
	+ 3 1.00006 5.98333e-06
	+ 4 109.47 0.000462242
	+---------------- Step 232000 ----- CPU = 614.8860 (sec) ----------------
	+TotEng = -3391.0792 KinEng = 611.1516 Temp = 281.6328
	+PotEng = -4002.2308 E_bond = 3.5972 E_angle = 4.9885
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6395
	+E_coul = 14733.4975 E_long = -19505.9536 Press = -117.6841
	+Volume = 10859.9685
	+SHAKE stats (type/ave/delta) on step 233000
	+ 3 0.999859 8.06506e-06
	+ 4 109.47 0.000755202
	+---------------- Step 233000 ----- CPU = 617.6386 (sec) ----------------
	+TotEng = -3415.1432 KinEng = 650.8023 Temp = 299.9048
	+PotEng = -4065.9454 E_bond = 4.2011 E_angle = 4.2283
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 843.3670
	+E_coul = 14588.4094 E_long = -19506.1512 Press = 1107.3814
	+Volume = 10801.9626
	+SHAKE stats (type/ave/delta) on step 234000
	+ 3 0.999991 4.97835e-06
	+ 4 109.47 0.000445088
	+---------------- Step 234000 ----- CPU = 620.4184 (sec) ----------------
	+TotEng = -3458.7848 KinEng = 634.7295 Temp = 292.4981
	+PotEng = -4093.5143 E_bond = 4.4797 E_angle = 1.4285
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.1037
	+E_coul = 14629.1593 E_long = -19510.6854 Press = 420.8809
	+Volume = 10516.3654
	+SHAKE stats (type/ave/delta) on step 235000
	+ 3 1.00002 4.67694e-06
	+ 4 109.47 0.000506355
	+---------------- Step 235000 ----- CPU = 623.1949 (sec) ----------------
	+TotEng = -3337.5204 KinEng = 661.9352 Temp = 305.0351
	+PotEng = -3999.4556 E_bond = 2.3384 E_angle = 3.3209
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 834.9818
	+E_coul = 14667.9893 E_long = -19508.0860 Press = 1481.3860
	+Volume = 10777.1452
	+SHAKE stats (type/ave/delta) on step 236000
	+ 3 1.00002 5.24899e-06
	+ 4 109.47 0.000555245
	+---------------- Step 236000 ----- CPU = 626.0309 (sec) ----------------
	+TotEng = -3363.0231 KinEng = 671.1470 Temp = 309.2801
	+PotEng = -4034.1701 E_bond = 1.7584 E_angle = 4.8757
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2315
	+E_coul = 14714.6023 E_long = -19508.6381 Press = -104.4092
	+Volume = 10908.6001
	+SHAKE stats (type/ave/delta) on step 237000
	+ 3 1.00002 5.20611e-06
	+ 4 109.47 0.000447554
	+---------------- Step 237000 ----- CPU = 628.9143 (sec) ----------------
	+TotEng = -3298.0537 KinEng = 674.5678 Temp = 310.8565
	+PotEng = -3972.6215 E_bond = 2.0490 E_angle = 5.6347
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7262
	+E_coul = 14783.6233 E_long = -19506.6547 Press = 291.2923
	+Volume = 10774.7643
	+SHAKE stats (type/ave/delta) on step 238000
	+ 3 1.00001 6.33963e-06
	+ 4 109.47 0.000429427
	+---------------- Step 238000 ----- CPU = 631.7017 (sec) ----------------
	+TotEng = -3357.0472 KinEng = 676.9193 Temp = 311.9401
	+PotEng = -4033.9664 E_bond = 3.6082 E_angle = 4.7982
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.5220
	+E_coul = 14672.1402 E_long = -19510.0350 Press = 391.5656
	+Volume = 10957.0851
	+SHAKE stats (type/ave/delta) on step 239000
	+ 3 1 5.15338e-06
	+ 4 109.47 0.000479425
	+---------------- Step 239000 ----- CPU = 634.3933 (sec) ----------------
	+TotEng = -3341.9412 KinEng = 649.5445 Temp = 299.3252
	+PotEng = -3991.4857 E_bond = 0.5223 E_angle = 2.7455
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.4906
	+E_coul = 14796.0909 E_long = -19507.3350 Press = -981.9957
	+Volume = 10930.5628
	+SHAKE stats (type/ave/delta) on step 240000
	+ 3 1.0001 9.79145e-06
	+ 4 109.47 0.00118386
	+---------------- Step 240000 ----- CPU = 637.1578 (sec) ----------------
	+TotEng = -3316.1207 KinEng = 674.0210 Temp = 310.6045
	+PotEng = -3990.1417 E_bond = 6.0574 E_angle = 1.3153
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.7646
	+E_coul = 14811.2043 E_long = -19508.4833 Press = -922.8788
	+Volume = 10868.8056
	+SHAKE stats (type/ave/delta) on step 241000
	+ 3 0.999974 1.09644e-05
	+ 4 109.47 0.000936233
	+---------------- Step 241000 ----- CPU = 639.8760 (sec) ----------------
	+TotEng = -3362.9009 KinEng = 641.7732 Temp = 295.7440
	+PotEng = -4004.6741 E_bond = 1.0507 E_angle = 3.7429
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9434
	+E_coul = 14725.6021 E_long = -19506.0132 Press = 45.7426
	+Volume = 10984.4518
	+SHAKE stats (type/ave/delta) on step 242000
	+ 3 0.999893 2.21755e-05
	+ 4 109.47 0.00263484
	+---------------- Step 242000 ----- CPU = 642.5430 (sec) ----------------
	+TotEng = -3431.9407 KinEng = 614.7173 Temp = 283.2760
	+PotEng = -4046.6579 E_bond = 2.6141 E_angle = 5.2041
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.6921
	+E_coul = 14686.5709 E_long = -19505.7391 Press = 331.9565
	+Volume = 10543.3696
	+SHAKE stats (type/ave/delta) on step 243000
	+ 3 0.999966 1.0637e-05
	+ 4 109.47 0.000700892
	+---------------- Step 243000 ----- CPU = 645.1825 (sec) ----------------
	+TotEng = -3332.9011 KinEng = 653.8690 Temp = 301.3180
	+PotEng = -3986.7701 E_bond = 3.6988 E_angle = 3.4257
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1261
	+E_coul = 14745.6175 E_long = -19507.6382 Press = 356.9191
	+Volume = 10796.6803
	+SHAKE stats (type/ave/delta) on step 244000
	+ 3 0.999878 5.3791e-06
	+ 4 109.47 0.000578286
	+---------------- Step 244000 ----- CPU = 647.8597 (sec) ----------------
	+TotEng = -3355.8165 KinEng = 686.6134 Temp = 316.4073
	+PotEng = -4042.4298 E_bond = 1.3428 E_angle = 3.7925
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9877
	+E_coul = 14688.9567 E_long = -19508.5095 Press = 116.3965
	+Volume = 10753.7835
	+SHAKE stats (type/ave/delta) on step 245000
	+ 3 0.999979 8.7168e-06
	+ 4 109.47 0.000565145
	+---------------- Step 245000 ----- CPU = 650.5272 (sec) ----------------
	+TotEng = -3367.7659 KinEng = 663.8942 Temp = 305.9379
	+PotEng = -4031.6601 E_bond = 3.5477 E_angle = 5.2576
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.3915
	+E_coul = 14671.1860 E_long = -19506.0429 Press = 394.7382
	+Volume = 11084.7267
	+SHAKE stats (type/ave/delta) on step 246000
	+ 3 0.999938 4.42912e-06
	+ 4 109.47 0.000464432
	+---------------- Step 246000 ----- CPU = 653.2700 (sec) ----------------
	+TotEng = -3366.7280 KinEng = 650.6557 Temp = 299.8372
	+PotEng = -4017.3837 E_bond = 2.3058 E_angle = 2.9474
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3263
	+E_coul = 14740.4153 E_long = -19508.3785 Press = 116.0609
	+Volume = 10660.5821
	+SHAKE stats (type/ave/delta) on step 247000
	+ 3 1.00005 1.40308e-05
	+ 4 109.47 0.0011391
	+---------------- Step 247000 ----- CPU = 655.9222 (sec) ----------------
	+TotEng = -3330.6381 KinEng = 653.7750 Temp = 301.2747
	+PotEng = -3984.4132 E_bond = 4.9543 E_angle = 1.7252
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.1960
	+E_coul = 14729.3684 E_long = -19508.6571 Press = 1559.9076
	+Volume = 10485.6521
	+SHAKE stats (type/ave/delta) on step 248000
	+ 3 1.00006 1.33022e-05
	+ 4 109.47 0.00116575
	+---------------- Step 248000 ----- CPU = 658.5700 (sec) ----------------
	+TotEng = -3412.1396 KinEng = 632.7104 Temp = 291.5676
	+PotEng = -4044.8500 E_bond = 3.3681 E_angle = 2.7736
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.1556
	+E_coul = 14660.8659 E_long = -19510.0132 Press = 1062.8095
	+Volume = 10641.6953
	+SHAKE stats (type/ave/delta) on step 249000
	+ 3 0.999991 3.88796e-06
	+ 4 109.47 0.000360878
	+---------------- Step 249000 ----- CPU = 661.2853 (sec) ----------------
	+TotEng = -3312.2241 KinEng = 698.9105 Temp = 322.0742
	+PotEng = -4011.1347 E_bond = 2.5143 E_angle = 2.7957
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0753
	+E_coul = 14777.4930 E_long = -19507.0131 Press = -1138.4051
	+Volume = 10850.0530
	+SHAKE stats (type/ave/delta) on step 250000
	+ 3 1.00014 5.70925e-06
	+ 4 109.47 0.000631701
	+---------------- Step 250000 ----- CPU = 664.1219 (sec) ----------------
	+TotEng = -3314.8804 KinEng = 680.0844 Temp = 313.3987
	+PotEng = -3994.9647 E_bond = 2.4468 E_angle = 3.7463
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.8758
	+E_coul = 14715.7140 E_long = -19507.7476 Press = 890.5841
	+Volume = 10955.8836
	+SHAKE stats (type/ave/delta) on step 251000
	+ 3 1.00011 8.24738e-06
	+ 4 109.47 0.000663276
	+---------------- Step 251000 ----- CPU = 666.6705 (sec) ----------------
	+TotEng = -3370.6369 KinEng = 634.4153 Temp = 292.3533
	+PotEng = -4005.0522 E_bond = 2.3797 E_angle = 3.2046
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.3170
	+E_coul = 14710.8379 E_long = -19508.7915 Press = 746.1515
	+Volume = 10697.8314
	+SHAKE stats (type/ave/delta) on step 252000
	+ 3 0.999928 1.07235e-05
	+ 4 109.47 0.00101282
	+---------------- Step 252000 ----- CPU = 669.1996 (sec) ----------------
	+TotEng = -3303.3116 KinEng = 632.2699 Temp = 291.3646
	+PotEng = -3935.5816 E_bond = 2.4406 E_angle = 3.2471
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6766
	+E_coul = 14814.5465 E_long = -19508.4923 Press = 849.1306
	+Volume = 10682.3820
	+SHAKE stats (type/ave/delta) on step 253000
	+ 3 1.00008 5.8913e-06
	+ 4 109.47 0.000523726
	+---------------- Step 253000 ----- CPU = 671.7402 (sec) ----------------
	+TotEng = -3379.1915 KinEng = 665.6973 Temp = 306.7688
	+PotEng = -4044.8888 E_bond = 2.3014 E_angle = 2.5378
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5127
	+E_coul = 14683.7699 E_long = -19508.0106 Press = 269.3804
	+Volume = 10700.7218
	+SHAKE stats (type/ave/delta) on step 254000
	+ 3 0.999968 4.98065e-06
	+ 4 109.47 0.000388762
	+---------------- Step 254000 ----- CPU = 674.2730 (sec) ----------------
	+TotEng = -3383.0152 KinEng = 631.9253 Temp = 291.2058
	+PotEng = -4014.9404 E_bond = 1.6845 E_angle = 5.1054
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9678
	+E_coul = 14732.9888 E_long = -19506.6869 Press = -223.6314
	+Volume = 10913.7331
	+SHAKE stats (type/ave/delta) on step 255000
	+ 3 0.999756 7.13854e-06
	+ 4 109.47 0.000615668
	+---------------- Step 255000 ----- CPU = 676.8117 (sec) ----------------
	+TotEng = -3331.5803 KinEng = 639.7072 Temp = 294.7919
	+PotEng = -3971.2875 E_bond = 2.7144 E_angle = 1.2775
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.4981
	+E_coul = 14836.7464 E_long = -19507.5238 Press = -932.7241
	+Volume = 11013.3977
	+SHAKE stats (type/ave/delta) on step 256000
	+ 3 1.00011 3.79725e-06
	+ 4 109.47 0.000382476
	+---------------- Step 256000 ----- CPU = 679.4450 (sec) ----------------
	+TotEng = -3366.0246 KinEng = 662.7801 Temp = 305.4244
	+PotEng = -4028.8047 E_bond = 4.3834 E_angle = 1.8917
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.4519
	+E_coul = 14689.4164 E_long = -19508.9482 Press = 234.6015
	+Volume = 10712.2513
	+SHAKE stats (type/ave/delta) on step 257000
	+ 3 0.999951 4.51625e-06
	+ 4 109.47 0.000405572
	+---------------- Step 257000 ----- CPU = 682.0258 (sec) ----------------
	+TotEng = -3377.0016 KinEng = 653.0044 Temp = 300.9196
	+PotEng = -4030.0059 E_bond = 3.1608 E_angle = 3.1511
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1757
	+E_coul = 14761.8825 E_long = -19508.3761 Press = -814.2944
	+Volume = 10823.7352
	+SHAKE stats (type/ave/delta) on step 258000
	+ 3 1.00003 5.56937e-06
	+ 4 109.47 0.000440752
	+---------------- Step 258000 ----- CPU = 684.5895 (sec) ----------------
	+TotEng = -3332.2332 KinEng = 653.4411 Temp = 301.1208
	+PotEng = -3985.6742 E_bond = 3.9164 E_angle = 2.7417
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3964
	+E_coul = 14746.1445 E_long = -19508.8732 Press = -30.2091
	+Volume = 10926.8881
	+SHAKE stats (type/ave/delta) on step 259000
	+ 3 0.999943 5.4683e-06
	+ 4 109.47 0.000673523
	+---------------- Step 259000 ----- CPU = 687.1277 (sec) ----------------
	+TotEng = -3345.1160 KinEng = 656.5915 Temp = 302.5726
	+PotEng = -4001.7075 E_bond = 1.5249 E_angle = 3.2898
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.8612
	+E_coul = 14717.8496 E_long = -19507.2330 Press = 995.3971
	+Volume = 10783.1101
	+SHAKE stats (type/ave/delta) on step 260000
	+ 3 0.999852 7.86778e-06
	+ 4 109.47 0.00084413
	+---------------- Step 260000 ----- CPU = 689.7043 (sec) ----------------
	+TotEng = -3360.9928 KinEng = 636.5442 Temp = 293.3343
	+PotEng = -3997.5369 E_bond = 1.9517 E_angle = 4.7027
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5211
	+E_coul = 14742.5017 E_long = -19506.2142 Press = -268.4431
	+Volume = 11073.6970
	+SHAKE stats (type/ave/delta) on step 261000
	+ 3 1 7.47381e-06
	+ 4 109.47 0.000504617
	+---------------- Step 261000 ----- CPU = 692.3270 (sec) ----------------
	+TotEng = -3327.0676 KinEng = 636.4663 Temp = 293.2984
	+PotEng = -3963.5339 E_bond = 2.1415 E_angle = 5.5143
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.0161
	+E_coul = 14773.3269 E_long = -19508.5328 Press = 424.8867
	+Volume = 10949.6807
	+SHAKE stats (type/ave/delta) on step 262000
	+ 3 0.999948 4.93263e-06
	+ 4 109.47 0.000411542
	+---------------- Step 262000 ----- CPU = 695.3486 (sec) ----------------
	+TotEng = -3387.1567 KinEng = 615.8783 Temp = 283.8110
	+PotEng = -4003.0350 E_bond = 1.3098 E_angle = 3.5157
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1429
	+E_coul = 14735.6404 E_long = -19511.6439 Press = 38.6546
	+Volume = 10892.5264
	+SHAKE stats (type/ave/delta) on step 263000
	+ 3 1.00002 1.39682e-05
	+ 4 109.47 0.00122601
	+---------------- Step 263000 ----- CPU = 698.1320 (sec) ----------------
	+TotEng = -3321.3401 KinEng = 661.5096 Temp = 304.8390
	+PotEng = -3982.8497 E_bond = 2.2341 E_angle = 1.1202
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.1948
	+E_coul = 14838.2318 E_long = -19507.6306 Press = -1096.8356
	+Volume = 10836.0163
	+SHAKE stats (type/ave/delta) on step 264000
	+ 3 0.999952 5.50343e-06
	+ 4 109.47 0.000462336
	+---------------- Step 264000 ----- CPU = 700.9555 (sec) ----------------
	+TotEng = -3296.3256 KinEng = 680.6983 Temp = 313.6816
	+PotEng = -3977.0239 E_bond = 1.6567 E_angle = 2.2201
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3757
	+E_coul = 14798.7225 E_long = -19508.9989 Press = 336.5816
	+Volume = 10707.2844
	+SHAKE stats (type/ave/delta) on step 265000
	+ 3 1.00008 6.42209e-06
	+ 4 109.47 0.000509945
	+---------------- Step 265000 ----- CPU = 703.6416 (sec) ----------------
	+TotEng = -3337.3148 KinEng = 674.6510 Temp = 310.8948
	+PotEng = -4011.9658 E_bond = 2.1831 E_angle = 3.1535
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7534
	+E_coul = 14716.9603 E_long = -19510.0161 Press = -5.9029
	+Volume = 11108.9911
	+SHAKE stats (type/ave/delta) on step 266000
	+ 3 0.999958 9.701e-06
	+ 4 109.47 0.000730689
	+---------------- Step 266000 ----- CPU = 706.2885 (sec) ----------------
	+TotEng = -3448.3603 KinEng = 608.5010 Temp = 280.4114
	+PotEng = -4056.8613 E_bond = 3.0898 E_angle = 1.4313
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.3036
	+E_coul = 14655.2363 E_long = -19508.9224 Press = 288.1626
	+Volume = 10859.2483
	+SHAKE stats (type/ave/delta) on step 267000
	+ 3 0.999944 7.73824e-06
	+ 4 109.47 0.00071583
	+---------------- Step 267000 ----- CPU = 709.1419 (sec) ----------------
	+TotEng = -3390.5881 KinEng = 613.9565 Temp = 282.9254
	+PotEng = -4004.5446 E_bond = 3.9143 E_angle = 2.6882
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.6096
	+E_coul = 14700.0559 E_long = -19507.8125 Press = 997.1637
	+Volume = 10822.2126
	+SHAKE stats (type/ave/delta) on step 268000
	+ 3 1.00003 4.82346e-06
	+ 4 109.47 0.000396347
	+---------------- Step 268000 ----- CPU = 712.0162 (sec) ----------------
	+TotEng = -3379.5614 KinEng = 643.7911 Temp = 296.6739
	+PotEng = -4023.3525 E_bond = 1.4899 E_angle = 2.9983
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9653
	+E_coul = 14731.7864 E_long = -19508.5924 Press = -80.3338
	+Volume = 10807.3221
	+SHAKE stats (type/ave/delta) on step 269000
	+ 3 0.999889 7.92357e-06
	+ 4 109.47 0.000782198
	+---------------- Step 269000 ----- CPU = 714.8824 (sec) ----------------
	+TotEng = -3384.7257 KinEng = 618.5088 Temp = 285.0232
	+PotEng = -4003.2346 E_bond = 1.3783 E_angle = 3.2413
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.4174
	+E_coul = 14791.7973 E_long = -19505.0689 Press = -876.4555
	+Volume = 10955.6508
	+SHAKE stats (type/ave/delta) on step 270000
	+ 3 1.00005 9.72826e-06
	+ 4 109.47 0.000871131
	+---------------- Step 270000 ----- CPU = 717.7079 (sec) ----------------
	+TotEng = -3366.3910 KinEng = 673.2452 Temp = 310.2470
	+PotEng = -4039.6363 E_bond = 2.9393 E_angle = 2.6734
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.1590
	+E_coul = 14675.9695 E_long = -19510.3774 Press = 695.4383
	+Volume = 10710.7064
	+SHAKE stats (type/ave/delta) on step 271000
	+ 3 1.00003 1.85955e-05
	+ 4 109.47 0.00160731
	+---------------- Step 271000 ----- CPU = 720.6671 (sec) ----------------
	+TotEng = -3391.4627 KinEng = 650.3275 Temp = 299.6860
	+PotEng = -4041.7901 E_bond = 2.9053 E_angle = 3.2498
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.0646
	+E_coul = 14637.4392 E_long = -19508.4492 Press = 1519.8770
	+Volume = 10609.6643
	+SHAKE stats (type/ave/delta) on step 272000
	+ 3 0.999892 3.63275e-06
	+ 4 109.47 0.000412996
	+---------------- Step 272000 ----- CPU = 723.6122 (sec) ----------------
	+TotEng = -3420.3297 KinEng = 660.8210 Temp = 304.5217
	+PotEng = -4081.1507 E_bond = 3.2565 E_angle = 1.4010
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 825.8169
	+E_coul = 14598.6697 E_long = -19510.2949 Press = 663.5398
	+Volume = 10842.9250
	+SHAKE stats (type/ave/delta) on step 273000
	+ 3 1.00004 6.11917e-06
	+ 4 109.47 0.000445472
	+---------------- Step 273000 ----- CPU = 726.6708 (sec) ----------------
	+TotEng = -3355.7213 KinEng = 662.2876 Temp = 305.1975
	+PotEng = -4018.0088 E_bond = 1.3260 E_angle = 5.0829
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.2933
	+E_coul = 14745.6502 E_long = -19505.3612 Press = -55.9980
	+Volume = 10715.5039
	+SHAKE stats (type/ave/delta) on step 274000
	+ 3 1.00002 4.10096e-06
	+ 4 109.47 0.00049711
	+---------------- Step 274000 ----- CPU = 729.6622 (sec) ----------------
	+TotEng = -3365.6570 KinEng = 684.3731 Temp = 315.3750
	+PotEng = -4050.0302 E_bond = 4.5440 E_angle = 2.1502
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.9911
	+E_coul = 14690.1635 E_long = -19508.8790 Press = -152.9178
	+Volume = 10810.5104
	+SHAKE stats (type/ave/delta) on step 275000
	+ 3 0.999999 7.30219e-06
	+ 4 109.47 0.000485898
	+---------------- Step 275000 ----- CPU = 732.6478 (sec) ----------------
	+TotEng = -3395.8769 KinEng = 670.7111 Temp = 309.0792
	+PotEng = -4066.5880 E_bond = 2.3272 E_angle = 1.8000
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.9599
	+E_coul = 14661.1264 E_long = -19507.8013 Press = -536.3699
	+Volume = 11074.3602
	+SHAKE stats (type/ave/delta) on step 276000
	+ 3 0.999916 5.0126e-06
	+ 4 109.47 0.000346498
	+---------------- Step 276000 ----- CPU = 735.5325 (sec) ----------------
	+TotEng = -3365.9902 KinEng = 654.9032 Temp = 301.7946
	+PotEng = -4020.8935 E_bond = 7.1777 E_angle = 2.2784
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.1386
	+E_coul = 14665.7128 E_long = -19508.2009 Press = 1503.2623
	+Volume = 10717.3043
	+SHAKE stats (type/ave/delta) on step 277000
	+ 3 1.00009 3.78479e-06
	+ 4 109.47 0.000369846
	+---------------- Step 277000 ----- CPU = 738.3963 (sec) ----------------
	+TotEng = -3329.3209 KinEng = 656.9959 Temp = 302.7589
	+PotEng = -3986.3167 E_bond = 3.5717 E_angle = 4.6543
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.0162
	+E_coul = 14779.0042 E_long = -19505.5632 Press = -528.7838
	+Volume = 10893.4200
	+SHAKE stats (type/ave/delta) on step 278000
	+ 3 0.999981 7.31783e-06
	+ 4 109.47 0.000908294
	+---------------- Step 278000 ----- CPU = 741.2947 (sec) ----------------
	+TotEng = -3348.2331 KinEng = 662.0864 Temp = 305.1047
	+PotEng = -4010.3195 E_bond = 3.2607 E_angle = 2.0359
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.1103
	+E_coul = 14705.1914 E_long = -19508.9178 Press = 614.6231
	+Volume = 10857.8741
	+SHAKE stats (type/ave/delta) on step 279000
	+ 3 0.999972 3.93067e-06
	+ 4 109.47 0.000450168
	+---------------- Step 279000 ----- CPU = 744.0680 (sec) ----------------
	+TotEng = -3315.8619 KinEng = 655.2587 Temp = 301.9584
	+PotEng = -3971.1206 E_bond = 7.0966 E_angle = 1.9920
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3705
	+E_coul = 14775.1068 E_long = -19509.6866 Press = -148.1315
	+Volume = 10823.7242
	+SHAKE stats (type/ave/delta) on step 280000
	+ 3 0.999994 6.05705e-06
	+ 4 109.47 0.000579378
	+---------------- Step 280000 ----- CPU = 746.9604 (sec) ----------------
	+TotEng = -3363.7137 KinEng = 652.6843 Temp = 300.7720
	+PotEng = -4016.3980 E_bond = 3.6387 E_angle = 2.2660
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.9804
	+E_coul = 14759.5058 E_long = -19508.7888 Press = -528.1440
	+Volume = 10895.8322
	+SHAKE stats (type/ave/delta) on step 281000
	+ 3 1.0001 4.50416e-06
	+ 4 109.47 0.000403766
	+---------------- Step 281000 ----- CPU = 749.8444 (sec) ----------------
	+TotEng = -3387.1098 KinEng = 649.2908 Temp = 299.2083
	+PotEng = -4036.4006 E_bond = 2.2014 E_angle = 2.4725
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6831
	+E_coul = 14706.6612 E_long = -19509.4188 Press = 167.4214
	+Volume = 10716.1146
	+SHAKE stats (type/ave/delta) on step 282000
	+ 3 1 1.06035e-05
	+ 4 109.47 0.00103102
	+---------------- Step 282000 ----- CPU = 752.6097 (sec) ----------------
	+TotEng = -3330.7257 KinEng = 655.5490 Temp = 302.0922
	+PotEng = -3986.2747 E_bond = 2.8903 E_angle = 1.9871
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3351
	+E_coul = 14799.4156 E_long = -19507.9027 Press = -795.0923
	+Volume = 11093.4799
	+SHAKE stats (type/ave/delta) on step 283000
	+ 3 0.999951 5.10604e-06
	+ 4 109.47 0.000490541
	+---------------- Step 283000 ----- CPU = 755.3517 (sec) ----------------
	+TotEng = -3350.5857 KinEng = 674.7917 Temp = 310.9597
	+PotEng = -4025.3774 E_bond = 0.9423 E_angle = 1.9991
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6290
	+E_coul = 14751.3280 E_long = -19510.2758 Press = -384.3090
	+Volume = 10844.0728
	+SHAKE stats (type/ave/delta) on step 284000
	+ 3 0.999988 6.62991e-06
	+ 4 109.47 0.000637196
	+---------------- Step 284000 ----- CPU = 757.9666 (sec) ----------------
	+TotEng = -3397.9771 KinEng = 649.3524 Temp = 299.2367
	+PotEng = -4047.3295 E_bond = 3.0964 E_angle = 1.5179
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 814.9316
	+E_coul = 14640.3386 E_long = -19507.2141 Press = 625.0843
	+Volume = 10859.0223
	+SHAKE stats (type/ave/delta) on step 285000
	+ 3 0.999971 9.31529e-06
	+ 4 109.47 0.000689145
	+---------------- Step 285000 ----- CPU = 760.6386 (sec) ----------------
	+TotEng = -3339.9998 KinEng = 651.2557 Temp = 300.1137
	+PotEng = -3991.2555 E_bond = 4.8023 E_angle = 2.6500
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3437
	+E_coul = 14777.9760 E_long = -19509.0274 Press = -36.8387
	+Volume = 10894.6550
	+SHAKE stats (type/ave/delta) on step 286000
	+ 3 0.999821 1.59156e-05
	+ 4 109.47 0.00150087
	+---------------- Step 286000 ----- CPU = 763.3459 (sec) ----------------
	+TotEng = -3382.5754 KinEng = 628.0219 Temp = 289.4070
	+PotEng = -4010.5973 E_bond = 4.9833 E_angle = 2.4368
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9402
	+E_coul = 14767.5507 E_long = -19507.5083 Press = -1333.0728
	+Volume = 11031.0163
	+SHAKE stats (type/ave/delta) on step 287000
	+ 3 1.00011 1.04815e-05
	+ 4 109.47 0.000888599
	+---------------- Step 287000 ----- CPU = 766.0322 (sec) ----------------
	+TotEng = -3288.6525 KinEng = 673.4902 Temp = 310.3599
	+PotEng = -3962.1427 E_bond = 2.4847 E_angle = 2.6747
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.2046
	+E_coul = 14843.6645 E_long = -19507.1712 Press = -587.0590
	+Volume = 10841.1481
	+SHAKE stats (type/ave/delta) on step 288000
	+ 3 1.00006 1.70385e-05
	+ 4 109.47 0.00106697
	+---------------- Step 288000 ----- CPU = 768.7048 (sec) ----------------
	+TotEng = -3378.8343 KinEng = 643.4250 Temp = 296.5052
	+PotEng = -4022.2593 E_bond = 3.8432 E_angle = 1.7228
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.8945
	+E_coul = 14749.4556 E_long = -19509.1755 Press = -553.3594
	+Volume = 10731.5925
	+SHAKE stats (type/ave/delta) on step 289000
	+ 3 0.999975 1.52907e-05
	+ 4 109.47 0.00100483
	+---------------- Step 289000 ----- CPU = 771.3025 (sec) ----------------
	+TotEng = -3308.4894 KinEng = 660.6689 Temp = 304.4516
	+PotEng = -3969.1583 E_bond = 2.0465 E_angle = 1.9569
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5161
	+E_coul = 14772.0206 E_long = -19508.6985 Press = 925.4356
	+Volume = 10583.6281
	+SHAKE stats (type/ave/delta) on step 290000
	+ 3 0.999925 5.17938e-06
	+ 4 109.47 0.000392381
	+---------------- Step 290000 ----- CPU = 773.9225 (sec) ----------------
	+TotEng = -3306.7980 KinEng = 673.6413 Temp = 310.4295
	+PotEng = -3980.4394 E_bond = 4.5988 E_angle = 1.4530
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7184
	+E_coul = 14758.7083 E_long = -19506.9179 Press = 679.3399
	+Volume = 10902.1277
	+SHAKE stats (type/ave/delta) on step 291000
	+ 3 1.00002 4.67475e-06
	+ 4 109.47 0.000470438
	+---------------- Step 291000 ----- CPU = 776.5459 (sec) ----------------
	+TotEng = -3271.2999 KinEng = 674.1168 Temp = 310.6487
	+PotEng = -3945.4167 E_bond = 3.7112 E_angle = 2.8835
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6675
	+E_coul = 14838.3433 E_long = -19509.0221 Press = -671.2501
	+Volume = 10964.6106
	+SHAKE stats (type/ave/delta) on step 292000
	+ 3 1.00008 8.01259e-06
	+ 4 109.47 0.000749112
	+---------------- Step 292000 ----- CPU = 779.2509 (sec) ----------------
	+TotEng = -3369.3611 KinEng = 662.2368 Temp = 305.1741
	+PotEng = -4031.5979 E_bond = 5.0645 E_angle = 3.1036
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1001
	+E_coul = 14706.5563 E_long = -19510.4224 Press = 72.6231
	+Volume = 10916.9426
	+SHAKE stats (type/ave/delta) on step 293000
	+ 3 0.999975 4.9216e-06
	+ 4 109.47 0.000419173
	+---------------- Step 293000 ----- CPU = 781.8286 (sec) ----------------
	+TotEng = -3360.0945 KinEng = 667.2473 Temp = 307.4830
	+PotEng = -4027.3418 E_bond = 3.4164 E_angle = 2.1001
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.0377
	+E_coul = 14731.8773 E_long = -19503.7733 Press = -513.2330
	+Volume = 10839.2580
	+SHAKE stats (type/ave/delta) on step 294000
	+ 3 1.00004 4.66398e-06
	+ 4 109.47 0.000423717
	+---------------- Step 294000 ----- CPU = 784.5486 (sec) ----------------
	+TotEng = -3383.2945 KinEng = 641.5931 Temp = 295.6610
	+PotEng = -4024.8876 E_bond = 1.1528 E_angle = 3.7681
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6827
	+E_coul = 14708.5932 E_long = -19510.0844 Press = 23.3183
	+Volume = 10958.0458
	+SHAKE stats (type/ave/delta) on step 295000
	+ 3 0.999881 9.32684e-06
	+ 4 109.47 0.00105664
	+---------------- Step 295000 ----- CPU = 787.2409 (sec) ----------------
	+TotEng = -3351.8838 KinEng = 659.7172 Temp = 304.0130
	+PotEng = -4011.6010 E_bond = 3.4904 E_angle = 3.2189
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.1326
	+E_coul = 14737.9280 E_long = -19510.3709 Press = -231.6671
	+Volume = 11117.3657
	+SHAKE stats (type/ave/delta) on step 296000
	+ 3 1.00004 1.17521e-05
	+ 4 109.47 0.0011906
	+---------------- Step 296000 ----- CPU = 790.0200 (sec) ----------------
	+TotEng = -3360.3083 KinEng = 633.6629 Temp = 292.0065
	+PotEng = -3993.9711 E_bond = 2.8425 E_angle = 4.1435
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.7697
	+E_coul = 14766.3425 E_long = -19509.0694 Press = -562.3762
	+Volume = 10912.0914
	+SHAKE stats (type/ave/delta) on step 297000
	+ 3 1.00007 4.83353e-06
	+ 4 109.47 0.000500911
	+---------------- Step 297000 ----- CPU = 792.8681 (sec) ----------------
	+TotEng = -3301.7831 KinEng = 708.6391 Temp = 326.5573
	+PotEng = -4010.4222 E_bond = 3.1946 E_angle = 3.3603
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.6948
	+E_coul = 14691.1730 E_long = -19508.8449 Press = 952.8346
	+Volume = 10960.6424
	+SHAKE stats (type/ave/delta) on step 298000
	+ 3 0.999968 9.39657e-06
	+ 4 109.47 0.000995113
	+---------------- Step 298000 ----- CPU = 795.6019 (sec) ----------------
	+TotEng = -3378.9811 KinEng = 641.3944 Temp = 295.5694
	+PotEng = -4020.3755 E_bond = 4.3804 E_angle = 2.4551
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8850
	+E_coul = 14717.2726 E_long = -19506.3686 Press = -274.9173
	+Volume = 10800.9942
	+SHAKE stats (type/ave/delta) on step 299000
	+ 3 1.00001 4.75141e-06
	+ 4 109.47 0.000402106
	+---------------- Step 299000 ----- CPU = 798.3616 (sec) ----------------
	+TotEng = -3361.1587 KinEng = 662.5946 Temp = 305.3390
	+PotEng = -4023.7534 E_bond = 6.0316 E_angle = 1.7961
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.8782
	+E_coul = 14718.5753 E_long = -19511.0345 Press = 121.0293
	+Volume = 10927.2448
	+SHAKE stats (type/ave/delta) on step 300000
	+ 3 0.999955 1.50232e-05
	+ 4 109.47 0.00102545
	+---------------- Step 300000 ----- CPU = 801.0650 (sec) ----------------
	+TotEng = -3424.6434 KinEng = 642.0277 Temp = 295.8612
	+PotEng = -4066.6710 E_bond = 3.8584 E_angle = 1.9341
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.2634
	+E_coul = 14630.4586 E_long = -19507.1855 Press = 656.4840
	+Volume = 10649.5867
	+SHAKE stats (type/ave/delta) on step 301000
	+ 3 0.999937 1.05749e-05
	+ 4 109.47 0.000878942
	+---------------- Step 301000 ----- CPU = 803.7579 (sec) ----------------
	+TotEng = -3399.1921 KinEng = 609.9358 Temp = 281.0726
	+PotEng = -4009.1280 E_bond = 2.7669 E_angle = 2.5254
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.0125
	+E_coul = 14753.8183 E_long = -19507.2511 Press = -407.8221
	+Volume = 10855.4019
	+SHAKE stats (type/ave/delta) on step 302000
	+ 3 0.999988 4.09247e-06
	+ 4 109.47 0.000366517
	+---------------- Step 302000 ----- CPU = 806.5381 (sec) ----------------
	+TotEng = -3380.2391 KinEng = 673.9773 Temp = 310.5844
	+PotEng = -4054.2165 E_bond = 2.6272 E_angle = 1.8623
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.4433
	+E_coul = 14662.3279 E_long = -19504.4772 Press = 643.7998
	+Volume = 10759.1150
	+SHAKE stats (type/ave/delta) on step 303000
	+ 3 1 5.1542e-06
	+ 4 109.47 0.000419764
	+---------------- Step 303000 ----- CPU = 809.2580 (sec) ----------------
	+TotEng = -3364.4325 KinEng = 655.7114 Temp = 302.1670
	+PotEng = -4020.1439 E_bond = 3.7668 E_angle = 3.0448
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.3185
	+E_coul = 14727.7625 E_long = -19507.0365 Press = -543.8597
	+Volume = 10961.7935
	+SHAKE stats (type/ave/delta) on step 304000
	+ 3 0.999957 5.63281e-06
	+ 4 109.47 0.000741921
	+---------------- Step 304000 ----- CPU = 812.0463 (sec) ----------------
	+TotEng = -3433.5279 KinEng = 639.5312 Temp = 294.7108
	+PotEng = -4073.0591 E_bond = 4.2793 E_angle = 2.0434
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.4963
	+E_coul = 14611.0989 E_long = -19507.9770 Press = 868.1539
	+Volume = 10796.9605
	+SHAKE stats (type/ave/delta) on step 305000
	+ 3 1.00005 6.78607e-06
	+ 4 109.47 0.000542458
	+---------------- Step 305000 ----- CPU = 814.9730 (sec) ----------------
	+TotEng = -3364.5225 KinEng = 661.6502 Temp = 304.9038
	+PotEng = -4026.1727 E_bond = 3.6519 E_angle = 4.2401
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.0745
	+E_coul = 14699.7945 E_long = -19505.9337 Press = -476.7686
	+Volume = 10920.0322
	+SHAKE stats (type/ave/delta) on step 306000
	+ 3 0.999982 7.14759e-06
	+ 4 109.47 0.000710982
	+---------------- Step 306000 ----- CPU = 817.6691 (sec) ----------------
	+TotEng = -3357.8288 KinEng = 644.0321 Temp = 296.7849
	+PotEng = -4001.8610 E_bond = 3.5545 E_angle = 2.2516
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4320
	+E_coul = 14729.5607 E_long = -19508.6597 Press = 618.4666
	+Volume = 10930.7419
	+SHAKE stats (type/ave/delta) on step 307000
	+ 3 1.00012 4.3015e-06
	+ 4 109.47 0.000520937
	+---------------- Step 307000 ----- CPU = 820.3282 (sec) ----------------
	+TotEng = -3346.2687 KinEng = 626.7213 Temp = 288.8077
	+PotEng = -3972.9900 E_bond = 2.9220 E_angle = 4.0619
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.1677
	+E_coul = 14766.8778 E_long = -19508.0194 Press = 6.3279
	+Volume = 10905.6438
	+SHAKE stats (type/ave/delta) on step 308000
	+ 3 1.00005 1.01855e-05
	+ 4 109.47 0.000971948
	+---------------- Step 308000 ----- CPU = 823.0907 (sec) ----------------
	+TotEng = -3372.9036 KinEng = 661.6032 Temp = 304.8821
	+PotEng = -4034.5069 E_bond = 3.2807 E_angle = 2.8193
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.8466
	+E_coul = 14695.7256 E_long = -19509.1792 Press = 33.2263
	+Volume = 10785.6713
	+SHAKE stats (type/ave/delta) on step 309000
	+ 3 0.999947 5.80292e-06
	+ 4 109.47 0.000472877
	+---------------- Step 309000 ----- CPU = 825.7907 (sec) ----------------
	+TotEng = -3385.1123 KinEng = 647.8491 Temp = 298.5439
	+PotEng = -4032.9614 E_bond = 3.6263 E_angle = 2.3730
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4463
	+E_coul = 14686.8259 E_long = -19508.2330 Press = 733.8022
	+Volume = 10777.5895
	+SHAKE stats (type/ave/delta) on step 310000
	+ 3 1.00006 7.0853e-06
	+ 4 109.47 0.000697672
	+---------------- Step 310000 ----- CPU = 828.4938 (sec) ----------------
	+TotEng = -3361.6565 KinEng = 635.5008 Temp = 292.8535
	+PotEng = -3997.1573 E_bond = 2.9564 E_angle = 2.8705
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.0965
	+E_coul = 14778.2097 E_long = -19510.2904 Press = -834.3397
	+Volume = 10810.2828
	+SHAKE stats (type/ave/delta) on step 311000
	+ 3 0.999987 5.32095e-06
	+ 4 109.47 0.000412924
	+---------------- Step 311000 ----- CPU = 831.1555 (sec) ----------------
	+TotEng = -3339.4301 KinEng = 658.0488 Temp = 303.2441
	+PotEng = -3997.4789 E_bond = 4.2214 E_angle = 2.5212
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.7640
	+E_coul = 14725.4099 E_long = -19508.3955 Press = 284.5216
	+Volume = 11143.5953
	+SHAKE stats (type/ave/delta) on step 312000
	+ 3 0.999926 7.77844e-06
	+ 4 109.47 0.00084984
	+---------------- Step 312000 ----- CPU = 833.9454 (sec) ----------------
	+TotEng = -3343.0964 KinEng = 667.2937 Temp = 307.5044
	+PotEng = -4010.3901 E_bond = 4.1509 E_angle = 2.1301
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.6251
	+E_coul = 14762.6808 E_long = -19507.9770 Press = -213.2264
	+Volume = 10689.5674
	+SHAKE stats (type/ave/delta) on step 313000
	+ 3 1.00001 5.40276e-06
	+ 4 109.47 0.000368344
	+---------------- Step 313000 ----- CPU = 836.7443 (sec) ----------------
	+TotEng = -3318.7468 KinEng = 698.4567 Temp = 321.8650
	+PotEng = -4017.2035 E_bond = 2.4921 E_angle = 3.7537
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0660
	+E_coul = 14759.6736 E_long = -19510.1889 Press = -526.6918
	+Volume = 10789.2112
	+SHAKE stats (type/ave/delta) on step 314000
	+ 3 1.00002 6.64679e-06
	+ 4 109.47 0.000539172
	+---------------- Step 314000 ----- CPU = 839.4203 (sec) ----------------
	+TotEng = -3382.1341 KinEng = 669.7937 Temp = 308.6565
	+PotEng = -4051.9278 E_bond = 1.5385 E_angle = 2.6117
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.6502
	+E_coul = 14634.0283 E_long = -19505.7566 Press = 863.3384
	+Volume = 10750.1571
	+SHAKE stats (type/ave/delta) on step 315000
	+ 3 1.00008 1.09383e-05
	+ 4 109.47 0.000966635
	+---------------- Step 315000 ----- CPU = 842.0496 (sec) ----------------
	+TotEng = -3350.9245 KinEng = 678.9877 Temp = 312.8933
	+PotEng = -4029.9122 E_bond = 2.6097 E_angle = 2.9670
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.4589
	+E_coul = 14700.6430 E_long = -19506.5908 Press = -106.3854
	+Volume = 10844.4854
	+SHAKE stats (type/ave/delta) on step 316000
	+ 3 1.00003 4.05809e-06
	+ 4 109.47 0.000403055
	+---------------- Step 316000 ----- CPU = 844.8219 (sec) ----------------
	+TotEng = -3359.7539 KinEng = 626.5081 Temp = 288.7094
	+PotEng = -3986.2620 E_bond = 3.6643 E_angle = 2.9024
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5213
	+E_coul = 14805.8867 E_long = -19508.2367 Press = -782.6030
	+Volume = 11066.1043
	+SHAKE stats (type/ave/delta) on step 317000
	+ 3 1.00001 5.67877e-06
	+ 4 109.47 0.000615465
	+---------------- Step 317000 ----- CPU = 847.6921 (sec) ----------------
	+TotEng = -3359.1588 KinEng = 658.8543 Temp = 303.6153
	+PotEng = -4018.0131 E_bond = 3.2019 E_angle = 3.0991
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.7814
	+E_coul = 14741.4469 E_long = -19510.5424 Press = -934.5704
	+Volume = 10990.6989
	+SHAKE stats (type/ave/delta) on step 318000
	+ 3 1.00002 1.30514e-05
	+ 4 109.47 0.0011099
	+---------------- Step 318000 ----- CPU = 850.4368 (sec) ----------------
	+TotEng = -3361.7350 KinEng = 680.7738 Temp = 313.7163
	+PotEng = -4042.5087 E_bond = 2.3460 E_angle = 4.0169
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0519
	+E_coul = 14739.2170 E_long = -19509.1405 Press = -565.0819
	+Volume = 10775.9965
	+SHAKE stats (type/ave/delta) on step 319000
	+ 3 1.00008 3.71255e-06
	+ 4 109.47 0.000402693
	+---------------- Step 319000 ----- CPU = 853.1773 (sec) ----------------
	+TotEng = -3389.3255 KinEng = 638.5259 Temp = 294.2476
	+PotEng = -4027.8514 E_bond = 2.7998 E_angle = 2.4210
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.7398
	+E_coul = 14690.2018 E_long = -19507.0138 Press = 512.8030
	+Volume = 10651.6086
	+SHAKE stats (type/ave/delta) on step 320000
	+ 3 0.999904 1.06579e-05
	+ 4 109.47 0.000644251
	+---------------- Step 320000 ----- CPU = 855.9587 (sec) ----------------
	+TotEng = -3403.9778 KinEng = 641.8529 Temp = 295.7807
	+PotEng = -4045.8307 E_bond = 2.0625 E_angle = 2.6632
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4549
	+E_coul = 14694.9223 E_long = -19509.9335 Press = -240.6794
	+Volume = 10876.4970
	+SHAKE stats (type/ave/delta) on step 321000
	+ 3 0.99991 4.09055e-06
	+ 4 109.47 0.000374189
	+---------------- Step 321000 ----- CPU = 858.7246 (sec) ----------------
	+TotEng = -3405.2939 KinEng = 650.8816 Temp = 299.9413
	+PotEng = -4056.1755 E_bond = 2.4385 E_angle = 4.8866
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 834.6906
	+E_coul = 14609.8283 E_long = -19508.0195 Press = 1481.2119
	+Volume = 10730.0470
	+SHAKE stats (type/ave/delta) on step 322000
	+ 3 1.00016 1.15237e-05
	+ 4 109.47 0.000930952
	+---------------- Step 322000 ----- CPU = 861.4575 (sec) ----------------
	+TotEng = -3337.9397 KinEng = 667.5385 Temp = 307.6172
	+PotEng = -4005.4782 E_bond = 2.7019 E_angle = 2.9546
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8542
	+E_coul = 14771.9962 E_long = -19504.9851 Press = -554.7617
	+Volume = 10720.1313
	+SHAKE stats (type/ave/delta) on step 323000
	+ 3 1.0001 6.23419e-06
	+ 4 109.47 0.000490197
	+---------------- Step 323000 ----- CPU = 864.1931 (sec) ----------------
	+TotEng = -3269.7557 KinEng = 679.8570 Temp = 313.2938
	+PotEng = -3949.6126 E_bond = 7.9349 E_angle = 3.1645
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.7039
	+E_coul = 14871.1457 E_long = -19505.5616 Press = -1348.1720
	+Volume = 11112.6027
	+SHAKE stats (type/ave/delta) on step 324000
	+ 3 1.00001 3.19398e-06
	+ 4 109.47 0.000395745
	+---------------- Step 324000 ----- CPU = 866.9467 (sec) ----------------
	+TotEng = -3388.8312 KinEng = 647.7590 Temp = 298.5024
	+PotEng = -4036.5903 E_bond = 3.6520 E_angle = 3.6790
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.1611
	+E_coul = 14754.6034 E_long = -19509.6857 Press = -1803.3598
	+Volume = 11008.4171
	+SHAKE stats (type/ave/delta) on step 325000
	+ 3 0.999941 1.02007e-05
	+ 4 109.47 0.000745462
	+---------------- Step 325000 ----- CPU = 869.6912 (sec) ----------------
	+TotEng = -3299.6665 KinEng = 679.1827 Temp = 312.9831
	+PotEng = -3978.8492 E_bond = 6.5456 E_angle = 5.2399
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5340
	+E_coul = 14758.9857 E_long = -19509.1545 Press = 387.5461
	+Volume = 10924.5823
	+SHAKE stats (type/ave/delta) on step 326000
	+ 3 0.9999 3.94129e-06
	+ 4 109.47 0.00044118
	+---------------- Step 326000 ----- CPU = 872.4432 (sec) ----------------
	+TotEng = -3357.6483 KinEng = 629.7324 Temp = 290.1953
	+PotEng = -3987.3807 E_bond = 6.9681 E_angle = 5.8917
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0946
	+E_coul = 14749.6154 E_long = -19507.9506 Press = -241.9153
	+Volume = 10927.0663
	+SHAKE stats (type/ave/delta) on step 327000
	+ 3 0.999935 8.28482e-06
	+ 4 109.47 0.00105768
	+---------------- Step 327000 ----- CPU = 875.1189 (sec) ----------------
	+TotEng = -3348.1790 KinEng = 639.9805 Temp = 294.9179
	+PotEng = -3988.1595 E_bond = 4.4568 E_angle = 6.8462
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2111
	+E_coul = 14774.1714 E_long = -19507.8450 Press = 125.9761
	+Volume = 10840.5728
	+SHAKE stats (type/ave/delta) on step 328000
	+ 3 1.00008 3.98408e-06
	+ 4 109.47 0.000337498
	+---------------- Step 328000 ----- CPU = 877.7587 (sec) ----------------
	+TotEng = -3364.0594 KinEng = 640.2360 Temp = 295.0356
	+PotEng = -4004.2954 E_bond = 3.3099 E_angle = 5.8967
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 849.4635
	+E_coul = 14643.0622 E_long = -19506.0277 Press = 1405.1414
	+Volume = 10982.0003
	+SHAKE stats (type/ave/delta) on step 329000
	+ 3 1.00011 4.28001e-06
	+ 4 109.47 0.000448652
	+---------------- Step 329000 ----- CPU = 880.4801 (sec) ----------------
	+TotEng = -3320.9235 KinEng = 666.5850 Temp = 307.1778
	+PotEng = -3987.5085 E_bond = 2.8428 E_angle = 5.8774
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7349
	+E_coul = 14715.2333 E_long = -19508.1969 Press = 1071.7641
	+Volume = 10932.6299
	+SHAKE stats (type/ave/delta) on step 330000
	+ 3 0.999993 4.04644e-06
	+ 4 109.47 0.000359595
	+---------------- Step 330000 ----- CPU = 883.0857 (sec) ----------------
	+TotEng = -3325.6822 KinEng = 663.7300 Temp = 305.8622
	+PotEng = -3989.4122 E_bond = 3.8165 E_angle = 3.2834
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5994
	+E_coul = 14761.6453 E_long = -19508.7567 Press = -44.7238
	+Volume = 10827.2086
	+SHAKE stats (type/ave/delta) on step 331000
	+ 3 0.999961 6.01981e-06
	+ 4 109.47 0.000488411
	+---------------- Step 331000 ----- CPU = 885.6733 (sec) ----------------
	+TotEng = -3416.1516 KinEng = 632.9718 Temp = 291.6881
	+PotEng = -4049.1234 E_bond = 4.0868 E_angle = 2.7687
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.0274
	+E_coul = 14660.3222 E_long = -19508.3286 Press = 649.5359
	+Volume = 10790.5286
	+SHAKE stats (type/ave/delta) on step 332000
	+ 3 1.00007 4.79218e-06
	+ 4 109.47 0.000396175
	+---------------- Step 332000 ----- CPU = 888.2943 (sec) ----------------
	+TotEng = -3320.8997 KinEng = 679.8464 Temp = 313.2890
	+PotEng = -4000.7461 E_bond = 3.2981 E_angle = 3.6115
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.8840
	+E_coul = 14721.2130 E_long = -19507.7526 Press = 637.1645
	+Volume = 10847.9906
	+SHAKE stats (type/ave/delta) on step 333000
	+ 3 1.00006 9.51854e-06
	+ 4 109.47 0.00099203
	+---------------- Step 333000 ----- CPU = 890.9578 (sec) ----------------
	+TotEng = -3411.3421 KinEng = 621.4027 Temp = 286.3568
	+PotEng = -4032.7448 E_bond = 2.3479 E_angle = 2.3294
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.1752
	+E_coul = 14675.7968 E_long = -19510.3941 Press = 730.3172
	+Volume = 10621.5525
	+SHAKE stats (type/ave/delta) on step 334000
	+ 3 1.00011 3.66429e-06
	+ 4 109.47 0.000396939
	+---------------- Step 334000 ----- CPU = 893.5992 (sec) ----------------
	+TotEng = -3385.7368 KinEng = 649.4788 Temp = 299.2949
	+PotEng = -4035.2155 E_bond = 4.2433 E_angle = 3.0467
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7401
	+E_coul = 14696.4088 E_long = -19509.6544 Press = 452.0238
	+Volume = 10638.1203
	+SHAKE stats (type/ave/delta) on step 335000
	+ 3 0.999936 1.14881e-05
	+ 4 109.47 0.000909236
	+---------------- Step 335000 ----- CPU = 896.3041 (sec) ----------------
	+TotEng = -3372.9509 KinEng = 662.0283 Temp = 305.0780
	+PotEng = -4034.9792 E_bond = 5.6057 E_angle = 0.5060
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.4344
	+E_coul = 14713.5742 E_long = -19508.0996 Press = -293.1398
	+Volume = 10704.1634
	+SHAKE stats (type/ave/delta) on step 336000
	+ 3 1.00008 8.83993e-06
	+ 4 109.47 0.000761891
	+---------------- Step 336000 ----- CPU = 898.9979 (sec) ----------------
	+TotEng = -3407.2463 KinEng = 628.3234 Temp = 289.5460
	+PotEng = -4035.5697 E_bond = 3.3114 E_angle = 3.3953
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.0754
	+E_coul = 14645.9093 E_long = -19509.2611 Press = 1638.8070
	+Volume = 10688.8182
	+SHAKE stats (type/ave/delta) on step 337000
	+ 3 0.999857 5.61763e-06
	+ 4 109.47 0.000516199
	+---------------- Step 337000 ----- CPU = 901.7073 (sec) ----------------
	+TotEng = -3381.7612 KinEng = 636.5634 Temp = 293.3432
	+PotEng = -4018.3246 E_bond = 5.5645 E_angle = 0.5470
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7164
	+E_coul = 14727.3619 E_long = -19507.5144 Press = -981.6600
	+Volume = 11064.4485
	+SHAKE stats (type/ave/delta) on step 338000
	+ 3 1.00002 5.68756e-06
	+ 4 109.47 0.000574565
	+---------------- Step 338000 ----- CPU = 904.3134 (sec) ----------------
	+TotEng = -3271.3133 KinEng = 702.6601 Temp = 323.8021
	+PotEng = -3973.9734 E_bond = 2.4440 E_angle = 2.2883
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.1339
	+E_coul = 14790.4980 E_long = -19509.3376 Press = -31.2642
	+Volume = 11115.0836
	+SHAKE stats (type/ave/delta) on step 339000
	+ 3 1.00005 9.92456e-06
	+ 4 109.47 0.000959468
	+---------------- Step 339000 ----- CPU = 906.8839 (sec) ----------------
	+TotEng = -3353.4266 KinEng = 648.7493 Temp = 298.9587
	+PotEng = -4002.1760 E_bond = 3.7775 E_angle = 1.2833
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5532
	+E_coul = 14768.4708 E_long = -19509.2607 Press = -260.4422
	+Volume = 10791.4917
	+SHAKE stats (type/ave/delta) on step 340000
	+ 3 1.00001 5.52226e-06
	+ 4 109.47 0.000439426
	+---------------- Step 340000 ----- CPU = 909.7388 (sec) ----------------
	+TotEng = -3372.1525 KinEng = 645.9250 Temp = 297.6572
	+PotEng = -4018.0775 E_bond = 3.8962 E_angle = 1.6099
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.5714
	+E_coul = 14715.9596 E_long = -19508.1146 Press = -141.9874
	+Volume = 10728.5412
	+SHAKE stats (type/ave/delta) on step 341000
	+ 3 1.00008 8.84752e-06
	+ 4 109.47 0.000545911
	+---------------- Step 341000 ----- CPU = 912.4831 (sec) ----------------
	+TotEng = -3375.6846 KinEng = 677.2031 Temp = 312.0709
	+PotEng = -4052.8876 E_bond = 4.1689 E_angle = 4.8228
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.4980
	+E_coul = 14729.2677 E_long = -19509.6451 Press = -350.9313
	+Volume = 10658.1380
	+SHAKE stats (type/ave/delta) on step 342000
	+ 3 1.00007 4.64632e-06
	+ 4 109.47 0.000390808
	+---------------- Step 342000 ----- CPU = 915.2046 (sec) ----------------
	+TotEng = -3356.8591 KinEng = 641.1798 Temp = 295.4705
	+PotEng = -3998.0389 E_bond = 7.1861 E_angle = 2.2567
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9919
	+E_coul = 14743.8018 E_long = -19508.2754 Press = -525.5620
	+Volume = 10857.3307
	+SHAKE stats (type/ave/delta) on step 343000
	+ 3 0.99995 7.27198e-06
	+ 4 109.47 0.000410441
	+---------------- Step 343000 ----- CPU = 917.9506 (sec) ----------------
	+TotEng = -3400.0195 KinEng = 659.5889 Temp = 303.9538
	+PotEng = -4059.6084 E_bond = 4.7356 E_angle = 1.5227
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.2442
	+E_coul = 14637.3662 E_long = -19510.4771 Press = 1194.4250
	+Volume = 10741.5848
	+SHAKE stats (type/ave/delta) on step 344000
	+ 3 0.999922 6.64199e-06
	+ 4 109.47 0.000582964
	+---------------- Step 344000 ----- CPU = 920.6479 (sec) ----------------
	+TotEng = -3393.8057 KinEng = 631.9592 Temp = 291.2214
	+PotEng = -4025.7649 E_bond = 3.5722 E_angle = 2.6215
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5155
	+E_coul = 14727.7143 E_long = -19510.1884 Press = -326.6098
	+Volume = 10804.0755
	+SHAKE stats (type/ave/delta) on step 345000
	+ 3 1.0001 8.92063e-06
	+ 4 109.47 0.000918829
	+---------------- Step 345000 ----- CPU = 923.3431 (sec) ----------------
	+TotEng = -3363.1792 KinEng = 637.0787 Temp = 293.5806
	+PotEng = -4000.2579 E_bond = 2.4739 E_angle = 2.6869
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3924
	+E_coul = 14788.0260 E_long = -19509.8371 Press = -332.4904
	+Volume = 10784.7635
	+SHAKE stats (type/ave/delta) on step 346000
	+ 3 0.99992 1.03515e-05
	+ 4 109.47 0.00117315
	+---------------- Step 346000 ----- CPU = 925.9742 (sec) ----------------
	+TotEng = -3332.9060 KinEng = 636.8146 Temp = 293.4589
	+PotEng = -3969.7205 E_bond = 2.1365 E_angle = 4.2461
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.2026
	+E_coul = 14780.5143 E_long = -19504.8200 Press = 354.9273
	+Volume = 10724.2128
	+SHAKE stats (type/ave/delta) on step 347000
	+ 3 0.999963 8.86286e-06
	+ 4 109.47 0.000887348
	+---------------- Step 347000 ----- CPU = 928.6854 (sec) ----------------
	+TotEng = -3353.6095 KinEng = 670.9164 Temp = 309.1738
	+PotEng = -4024.5259 E_bond = 1.4097 E_angle = 1.6504
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.7826
	+E_coul = 14784.9586 E_long = -19509.3272 Press = -1536.3705
	+Volume = 10872.0939
	+SHAKE stats (type/ave/delta) on step 348000
	+ 3 0.999914 3.13909e-06
	+ 4 109.47 0.000366339
	+---------------- Step 348000 ----- CPU = 931.4127 (sec) ----------------
	+TotEng = -3325.5673 KinEng = 656.1243 Temp = 302.3573
	+PotEng = -3981.6917 E_bond = 3.5807 E_angle = 3.4609
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 827.0759
	+E_coul = 14691.7757 E_long = -19507.5848 Press = 1788.1853
	+Volume = 10829.0728
	+SHAKE stats (type/ave/delta) on step 349000
	+ 3 0.999873 4.33986e-06
	+ 4 109.47 0.000371509
	+---------------- Step 349000 ----- CPU = 934.0848 (sec) ----------------
	+TotEng = -3371.7371 KinEng = 645.2367 Temp = 297.3400
	+PotEng = -4016.9738 E_bond = 4.6269 E_angle = 1.2628
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.3503
	+E_coul = 14765.4798 E_long = -19508.6936 Press = -1373.6351
	+Volume = 10955.3291
	+SHAKE stats (type/ave/delta) on step 350000
	+ 3 1.00005 3.9218e-06
	+ 4 109.47 0.000355459
	+---------------- Step 350000 ----- CPU = 936.8459 (sec) ----------------
	+TotEng = -3411.7163 KinEng = 638.6442 Temp = 294.3020
	+PotEng = -4050.3605 E_bond = 3.0194 E_angle = 3.0616
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.6439
	+E_coul = 14636.3564 E_long = -19510.4418 Press = 1686.5301
	+Volume = 10583.7703
	+SHAKE stats (type/ave/delta) on step 351000
	+ 3 0.999966 1.48682e-05
	+ 4 109.47 0.00131262
	+---------------- Step 351000 ----- CPU = 939.7301 (sec) ----------------
	+TotEng = -3398.7679 KinEng = 624.6878 Temp = 287.8706
	+PotEng = -4023.4557 E_bond = 3.7008 E_angle = 3.3694
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.6633
	+E_coul = 14777.9735 E_long = -19507.1627 Press = -1427.4680
	+Volume = 10600.5266
	+SHAKE stats (type/ave/delta) on step 352000
	+ 3 0.999991 4.28487e-06
	+ 4 109.47 0.000418917
	+---------------- Step 352000 ----- CPU = 942.5646 (sec) ----------------
	+TotEng = -3296.5518 KinEng = 656.4957 Temp = 302.5284
	+PotEng = -3953.0474 E_bond = 1.8302 E_angle = 3.2853
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.2887
	+E_coul = 14836.6730 E_long = -19509.1247 Press = -237.4108
	+Volume = 10810.2356
	+SHAKE stats (type/ave/delta) on step 353000
	+ 3 1.00002 1.17209e-05
	+ 4 109.47 0.000803242
	+---------------- Step 353000 ----- CPU = 945.3427 (sec) ----------------
	+TotEng = -3321.0918 KinEng = 680.0644 Temp = 313.3894
	+PotEng = -4001.1562 E_bond = 1.9526 E_angle = 5.3604
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.0106
	+E_coul = 14768.4702 E_long = -19508.9500 Press = -510.8980
	+Volume = 10988.6832
	+SHAKE stats (type/ave/delta) on step 354000
	+ 3 0.999884 5.67135e-06
	+ 4 109.47 0.000425632
	+---------------- Step 354000 ----- CPU = 948.0381 (sec) ----------------
	+TotEng = -3355.0175 KinEng = 630.8449 Temp = 290.7080
	+PotEng = -3985.8625 E_bond = 1.6470 E_angle = 3.3988
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.5701
	+E_coul = 14748.5595 E_long = -19509.0379 Press = 377.7616
	+Volume = 10734.1859
	+SHAKE stats (type/ave/delta) on step 355000
	+ 3 0.999999 5.34282e-06
	+ 4 109.47 0.000562751
	+---------------- Step 355000 ----- CPU = 950.7234 (sec) ----------------
	+TotEng = -3317.4374 KinEng = 652.5300 Temp = 300.7010
	+PotEng = -3969.9674 E_bond = 2.8258 E_angle = 1.7596
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2948
	+E_coul = 14811.5106 E_long = -19510.3582 Press = 51.2831
	+Volume = 10798.8908
	+SHAKE stats (type/ave/delta) on step 356000
	+ 3 0.999938 4.98907e-06
	+ 4 109.47 0.000558918
	+---------------- Step 356000 ----- CPU = 953.5015 (sec) ----------------
	+TotEng = -3342.1660 KinEng = 667.8263 Temp = 307.7498
	+PotEng = -4009.9922 E_bond = 3.2237 E_angle = 3.1460
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.3409
	+E_coul = 14735.0544 E_long = -19508.7572 Press = -156.6761
	+Volume = 10759.0995
	+SHAKE stats (type/ave/delta) on step 357000
	+ 3 0.999947 5.80794e-06
	+ 4 109.47 0.000492614
	+---------------- Step 357000 ----- CPU = 956.1185 (sec) ----------------
	+TotEng = -3336.1253 KinEng = 679.2464 Temp = 313.0125
	+PotEng = -4015.3717 E_bond = 2.7304 E_angle = 2.8726
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.9245
	+E_coul = 14686.1659 E_long = -19506.0652 Press = 1248.7743
	+Volume = 10748.0152
	+SHAKE stats (type/ave/delta) on step 358000
	+ 3 1.0001 5.39221e-06
	+ 4 109.47 0.000510147
	+---------------- Step 358000 ----- CPU = 958.7075 (sec) ----------------
	+TotEng = -3342.4674 KinEng = 653.1990 Temp = 301.0092
	+PotEng = -3995.6664 E_bond = 2.5409 E_angle = 2.4217
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.2422
	+E_coul = 14721.2346 E_long = -19508.1058 Press = 186.7842
	+Volume = 10983.3793
	+SHAKE stats (type/ave/delta) on step 359000
	+ 3 1.00008 1.27181e-05
	+ 4 109.47 0.000987322
	+---------------- Step 359000 ----- CPU = 961.2903 (sec) ----------------
	+TotEng = -3426.1238 KinEng = 656.0702 Temp = 302.3324
	+PotEng = -4082.1940 E_bond = 2.2794 E_angle = 2.3920
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.0620
	+E_coul = 14649.3266 E_long = -19508.2541 Press = -530.9133
	+Volume = 10998.8793
	+SHAKE stats (type/ave/delta) on step 360000
	+ 3 0.999988 3.81356e-06
	+ 4 109.47 0.000376475
	+---------------- Step 360000 ----- CPU = 963.8880 (sec) ----------------
	+TotEng = -3398.1162 KinEng = 647.1717 Temp = 298.2317
	+PotEng = -4045.2879 E_bond = 2.5735 E_angle = 1.4093
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.1483
	+E_coul = 14706.1676 E_long = -19509.5866 Press = -409.1065
	+Volume = 10793.2176
	+SHAKE stats (type/ave/delta) on step 361000
	+ 3 1.00008 4.58055e-06
	+ 4 109.47 0.000386018
	+---------------- Step 361000 ----- CPU = 966.4828 (sec) ----------------
	+TotEng = -3402.8848 KinEng = 643.9667 Temp = 296.7548
	+PotEng = -4046.8515 E_bond = 2.2338 E_angle = 1.9704
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.6837
	+E_coul = 14690.9967 E_long = -19506.7360 Press = -427.4034
	+Volume = 10860.6606
	+SHAKE stats (type/ave/delta) on step 362000
	+ 3 1.00001 1.43659e-05
	+ 4 109.47 0.00092371
	+---------------- Step 362000 ----- CPU = 969.1555 (sec) ----------------
	+TotEng = -3381.5781 KinEng = 652.4599 Temp = 300.6687
	+PotEng = -4034.0380 E_bond = 3.2163 E_angle = 1.7776
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.8149
	+E_coul = 14700.4352 E_long = -19508.2820 Press = 214.2195
	+Volume = 10940.4065
	+SHAKE stats (type/ave/delta) on step 363000
	+ 3 0.99993 4.78853e-06
	+ 4 109.47 0.00041515
	+---------------- Step 363000 ----- CPU = 971.7272 (sec) ----------------
	+TotEng = -3372.9289 KinEng = 641.0154 Temp = 295.3948
	+PotEng = -4013.9443 E_bond = 3.1713 E_angle = 2.5021
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1635
	+E_coul = 14732.8334 E_long = -19509.6146 Press = -695.8320
	+Volume = 11064.7050
	+SHAKE stats (type/ave/delta) on step 364000
	+ 3 1.00003 3.91033e-06
	+ 4 109.47 0.000347733
	+---------------- Step 364000 ----- CPU = 974.2755 (sec) ----------------
	+TotEng = -3400.6908 KinEng = 634.3943 Temp = 292.3436
	+PotEng = -4035.0850 E_bond = 3.9063 E_angle = 2.0896
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.9656
	+E_coul = 14659.3521 E_long = -19506.3987 Press = 1058.8425
	+Volume = 10675.4278
	+SHAKE stats (type/ave/delta) on step 365000
	+ 3 0.99993 4.33267e-06
	+ 4 109.47 0.000441881
	+---------------- Step 365000 ----- CPU = 976.8731 (sec) ----------------
	+TotEng = -3363.8297 KinEng = 658.5145 Temp = 303.4588
	+PotEng = -4022.3442 E_bond = 3.1649 E_angle = 3.0241
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9506
	+E_coul = 14785.2940 E_long = -19509.7779 Press = -1264.9930
	+Volume = 10751.7030
	+SHAKE stats (type/ave/delta) on step 366000
	+ 3 1.00004 5.15012e-06
	+ 4 109.47 0.000447063
	+---------------- Step 366000 ----- CPU = 979.4508 (sec) ----------------
	+TotEng = -3369.9205 KinEng = 663.6007 Temp = 305.8026
	+PotEng = -4033.5211 E_bond = 3.0022 E_angle = 2.1887
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.7353
	+E_coul = 14686.4931 E_long = -19508.9404 Press = 602.1793
	+Volume = 10722.9564
	+SHAKE stats (type/ave/delta) on step 367000
	+ 3 1.00002 3.56168e-06
	+ 4 109.47 0.000376289
	+---------------- Step 367000 ----- CPU = 981.9955 (sec) ----------------
	+TotEng = -3336.6938 KinEng = 638.3453 Temp = 294.1643
	+PotEng = -3975.0391 E_bond = 2.2782 E_angle = 1.9724
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3689
	+E_coul = 14812.0105 E_long = -19507.6691 Press = -541.5133
	+Volume = 10908.6669
	+SHAKE stats (type/ave/delta) on step 368000
	+ 3 1 6.72905e-06
	+ 4 109.47 0.000529374
	+---------------- Step 368000 ----- CPU = 984.5601 (sec) ----------------
	+TotEng = -3425.1315 KinEng = 624.3774 Temp = 287.7276
	+PotEng = -4049.5089 E_bond = 2.9321 E_angle = 4.1465
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.1391
	+E_coul = 14650.0106 E_long = -19508.7371 Press = 377.4831
	+Volume = 10724.7273
	+SHAKE stats (type/ave/delta) on step 369000
	+ 3 0.999903 1.63622e-05
	+ 4 109.47 0.00099175
	+---------------- Step 369000 ----- CPU = 987.1152 (sec) ----------------
	+TotEng = -3339.6852 KinEng = 670.9288 Temp = 309.1796
	+PotEng = -4010.6141 E_bond = 3.3482 E_angle = 7.1464
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.7919
	+E_coul = 14709.4466 E_long = -19508.3473 Press = 1074.5029
	+Volume = 10564.8194
	+SHAKE stats (type/ave/delta) on step 370000
	+ 3 0.999966 1.17792e-05
	+ 4 109.47 0.000898681
	+---------------- Step 370000 ----- CPU = 989.6845 (sec) ----------------
	+TotEng = -3414.9837 KinEng = 628.1994 Temp = 289.4889
	+PotEng = -4043.1831 E_bond = 4.4487 E_angle = 3.6395
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6887
	+E_coul = 14713.7129 E_long = -19508.6728 Press = -480.1242
	+Volume = 10537.2407
	+SHAKE stats (type/ave/delta) on step 371000
	+ 3 0.999993 1.00289e-05
	+ 4 109.47 0.000685718
	+---------------- Step 371000 ----- CPU = 992.2258 (sec) ----------------
	+TotEng = -3357.9813 KinEng = 654.6812 Temp = 301.6923
	+PotEng = -4012.6625 E_bond = 3.3392 E_angle = 1.2269
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1871
	+E_coul = 14783.0784 E_long = -19510.4940 Press = -1240.2182
	+Volume = 11330.7359
	+SHAKE stats (type/ave/delta) on step 372000
	+ 3 1.00008 1.17853e-05
	+ 4 109.47 0.00103931
	+---------------- Step 372000 ----- CPU = 994.8018 (sec) ----------------
	+TotEng = -3360.9326 KinEng = 634.2238 Temp = 292.2650
	+PotEng = -3995.1564 E_bond = 3.5787 E_angle = 4.7088
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.5912
	+E_coul = 14744.2353 E_long = -19509.2705 Press = -529.1350
	+Volume = 11099.7512
	+SHAKE stats (type/ave/delta) on step 373000
	+ 3 1.00014 6.36829e-06
	+ 4 109.47 0.000502619
	+---------------- Step 373000 ----- CPU = 997.2988 (sec) ----------------
	+TotEng = -3345.2637 KinEng = 647.1036 Temp = 298.2003
	+PotEng = -3992.3673 E_bond = 3.5091 E_angle = 5.5843
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8434
	+E_coul = 14771.7476 E_long = -19509.0517 Press = -425.4809
	+Volume = 11174.3774
	+SHAKE stats (type/ave/delta) on step 374000
	+ 3 1.00004 3.97349e-06
	+ 4 109.47 0.000377166
	+---------------- Step 374000 ----- CPU = 999.8054 (sec) ----------------
	+TotEng = -3364.4575 KinEng = 660.0652 Temp = 304.1734
	+PotEng = -4024.5227 E_bond = 4.1576 E_angle = 7.4878
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.9310
	+E_coul = 14671.0020 E_long = -19507.1010 Press = 163.9894
	+Volume = 11038.0775
	+SHAKE stats (type/ave/delta) on step 375000
	+ 3 1.00006 1.01315e-05
	+ 4 109.47 0.000974761
	+---------------- Step 375000 ----- CPU = 1002.3190 (sec) ----------------
	+TotEng = -3455.4955 KinEng = 640.2772 Temp = 295.0546
	+PotEng = -4095.7727 E_bond = 5.2670 E_angle = 3.8243
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.0565
	+E_coul = 14591.2195 E_long = -19506.1400 Press = 248.9245
	+Volume = 10967.8385
	+SHAKE stats (type/ave/delta) on step 376000
	+ 3 1.00009 1.17528e-05
	+ 4 109.47 0.00093228
	+---------------- Step 376000 ----- CPU = 1005.1520 (sec) ----------------
	+TotEng = -3358.7714 KinEng = 645.0706 Temp = 297.2635
	+PotEng = -4003.8420 E_bond = 2.6458 E_angle = 3.0180
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.9289
	+E_coul = 14677.2511 E_long = -19508.6857 Press = 1122.4904
	+Volume = 10847.2536
	+SHAKE stats (type/ave/delta) on step 377000
	+ 3 1.00005 4.63164e-06
	+ 4 109.47 0.000401045
	+---------------- Step 377000 ----- CPU = 1007.7199 (sec) ----------------
	+TotEng = -3439.2264 KinEng = 609.8747 Temp = 281.0444
	+PotEng = -4049.1011 E_bond = 2.6083 E_angle = 3.7870
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.0481
	+E_coul = 14652.5336 E_long = -19508.0782 Press = 689.9890
	+Volume = 10809.9974
	+SHAKE stats (type/ave/delta) on step 378000
	+ 3 1.00002 1.31771e-05
	+ 4 109.47 0.0011699
	+---------------- Step 378000 ----- CPU = 1010.4010 (sec) ----------------
	+TotEng = -3380.0145 KinEng = 636.0353 Temp = 293.0998
	+PotEng = -4016.0498 E_bond = 1.2582 E_angle = 2.8706
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.5608
	+E_coul = 14752.4082 E_long = -19507.1476 Press = -60.7689
	+Volume = 10708.0222
	+SHAKE stats (type/ave/delta) on step 379000
	+ 3 1.00017 6.31047e-06
	+ 4 109.47 0.000472393
	+---------------- Step 379000 ----- CPU = 1013.0116 (sec) ----------------
	+TotEng = -3333.2630 KinEng = 657.8296 Temp = 303.1431
	+PotEng = -3991.0926 E_bond = 3.1542 E_angle = 1.9467
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0057
	+E_coul = 14738.9579 E_long = -19503.1571 Press = 201.7408
	+Volume = 10905.6406
	+SHAKE stats (type/ave/delta) on step 380000
	+ 3 0.999903 7.30182e-06
	+ 4 109.47 0.000702541
	+---------------- Step 380000 ----- CPU = 1015.6922 (sec) ----------------
	+TotEng = -3361.6999 KinEng = 647.5361 Temp = 298.3996
	+PotEng = -4009.2360 E_bond = 4.7387 E_angle = 1.3069
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1686
	+E_coul = 14796.0698 E_long = -19508.5200 Press = -1337.3107
	+Volume = 11139.6134
	+SHAKE stats (type/ave/delta) on step 381000
	+ 3 0.999967 1.25125e-05
	+ 4 109.47 0.00135691
	+---------------- Step 381000 ----- CPU = 1018.3164 (sec) ----------------
	+TotEng = -3362.3125 KinEng = 667.0924 Temp = 307.4116
	+PotEng = -4029.4049 E_bond = 5.2891 E_angle = 1.4520
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8856
	+E_coul = 14718.1251 E_long = -19507.1567 Press = -772.0708
	+Volume = 10932.8537
	+SHAKE stats (type/ave/delta) on step 382000
	+ 3 1.0001 4.81942e-06
	+ 4 109.47 0.000434641
	+---------------- Step 382000 ----- CPU = 1020.9307 (sec) ----------------
	+TotEng = -3343.9463 KinEng = 653.2256 Temp = 301.0215
	+PotEng = -3997.1720 E_bond = 3.5735 E_angle = 1.9766
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.4433
	+E_coul = 14803.9295 E_long = -19507.0948 Press = -977.4704
	+Volume = 11076.6339
	+SHAKE stats (type/ave/delta) on step 383000
	+ 3 0.999973 1.26343e-05
	+ 4 109.47 0.00100049
	+---------------- Step 383000 ----- CPU = 1023.4857 (sec) ----------------
	+TotEng = -3401.0555 KinEng = 649.0942 Temp = 299.1176
	+PotEng = -4050.1496 E_bond = 2.4781 E_angle = 2.0438
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9791
	+E_coul = 14700.5937 E_long = -19508.2443 Press = -787.3724
	+Volume = 10897.6111
	+SHAKE stats (type/ave/delta) on step 384000
	+ 3 0.999884 9.33708e-06
	+ 4 109.47 0.000905019
	+---------------- Step 384000 ----- CPU = 1026.0819 (sec) ----------------
	+TotEng = -3367.5337 KinEng = 623.9762 Temp = 287.5427
	+PotEng = -3991.5099 E_bond = 3.0930 E_angle = 1.8104
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3514
	+E_coul = 14784.3886 E_long = -19508.1532 Press = -309.9238
	+Volume = 10841.5665
	+SHAKE stats (type/ave/delta) on step 385000
	+ 3 0.999985 5.34481e-06
	+ 4 109.47 0.000385764
	+---------------- Step 385000 ----- CPU = 1028.7090 (sec) ----------------
	+TotEng = -3382.7569 KinEng = 632.5447 Temp = 291.4913
	+PotEng = -4015.3016 E_bond = 3.3666 E_angle = 2.2313
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6150
	+E_coul = 14756.8446 E_long = -19508.3591 Press = -617.9845
	+Volume = 10929.9237
	+SHAKE stats (type/ave/delta) on step 386000
	+ 3 1 4.31006e-06
	+ 4 109.47 0.000450918
	+---------------- Step 386000 ----- CPU = 1031.3475 (sec) ----------------
	+TotEng = -3375.2104 KinEng = 659.1604 Temp = 303.7564
	+PotEng = -4034.3708 E_bond = 4.4082 E_angle = 1.2412
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.2614
	+E_coul = 14656.7092 E_long = -19508.9909 Press = 614.9655
	+Volume = 10813.0809
	+SHAKE stats (type/ave/delta) on step 387000
	+ 3 1.00007 6.14458e-06
	+ 4 109.47 0.000464096
	+---------------- Step 387000 ----- CPU = 1033.9289 (sec) ----------------
	+TotEng = -3326.5643 KinEng = 633.3392 Temp = 291.8574
	+PotEng = -3959.9035 E_bond = 6.9553 E_angle = 0.9768
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6823
	+E_coul = 14824.3252 E_long = -19504.8430 Press = -314.1265
	+Volume = 11015.5509
	+SHAKE stats (type/ave/delta) on step 388000
	+ 3 0.999891 3.94502e-06
	+ 4 109.47 0.000382851
	+---------------- Step 388000 ----- CPU = 1036.5430 (sec) ----------------
	+TotEng = -3396.9629 KinEng = 652.3130 Temp = 300.6009
	+PotEng = -4049.2759 E_bond = 6.0578 E_angle = 1.1247
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3138
	+E_coul = 14680.7096 E_long = -19508.4818 Press = -313.2431
	+Volume = 10765.3978
	+SHAKE stats (type/ave/delta) on step 389000
	+ 3 0.999926 6.66045e-06
	+ 4 109.47 0.00070632
	+---------------- Step 389000 ----- CPU = 1039.2137 (sec) ----------------
	+TotEng = -3425.8449 KinEng = 625.1065 Temp = 288.0635
	+PotEng = -4050.9513 E_bond = 2.8047 E_angle = 2.7248
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7394
	+E_coul = 14700.0467 E_long = -19509.2670 Press = -398.0311
	+Volume = 10969.2412
	+SHAKE stats (type/ave/delta) on step 390000
	+ 3 1 6.57124e-06
	+ 4 109.47 0.000604862
	+---------------- Step 390000 ----- CPU = 1041.8695 (sec) ----------------
	+TotEng = -3351.5306 KinEng = 638.3264 Temp = 294.1556
	+PotEng = -3989.8570 E_bond = 2.8779 E_angle = 1.0679
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.4076
	+E_coul = 14793.2575 E_long = -19509.4679 Press = -499.4264
	+Volume = 10799.7298
	+SHAKE stats (type/ave/delta) on step 391000
	+ 3 1.00007 7.52044e-06
	+ 4 109.47 0.000632495
	+---------------- Step 391000 ----- CPU = 1044.5508 (sec) ----------------
	+TotEng = -3376.6203 KinEng = 643.9184 Temp = 296.7325
	+PotEng = -4020.5387 E_bond = 2.4830 E_angle = 3.4217
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6150
	+E_coul = 14749.9137 E_long = -19507.9720 Press = -241.6558
	+Volume = 10607.3683
	+SHAKE stats (type/ave/delta) on step 392000
	+ 3 0.999915 7.34516e-06
	+ 4 109.47 0.000670823
	+---------------- Step 392000 ----- CPU = 1047.1078 (sec) ----------------
	+TotEng = -3380.2955 KinEng = 641.7634 Temp = 295.7395
	+PotEng = -4022.0589 E_bond = 2.3746 E_angle = 4.2499
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2563
	+E_coul = 14737.2064 E_long = -19506.1461 Press = -344.2895
	+Volume = 10850.7305
	+SHAKE stats (type/ave/delta) on step 393000
	+ 3 0.999995 7.3805e-06
	+ 4 109.47 0.000546537
	+---------------- Step 393000 ----- CPU = 1049.7068 (sec) ----------------
	+TotEng = -3352.1645 KinEng = 662.9922 Temp = 305.5222
	+PotEng = -4015.1566 E_bond = 4.3748 E_angle = 4.2316
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3791
	+E_coul = 14757.1007 E_long = -19509.2429 Press = -1130.3265
	+Volume = 10961.2253
	+SHAKE stats (type/ave/delta) on step 394000
	+ 3 1.00003 6.04508e-06
	+ 4 109.47 0.000743296
	+---------------- Step 394000 ----- CPU = 1052.2435 (sec) ----------------
	+TotEng = -3362.7405 KinEng = 657.0347 Temp = 302.7768
	+PotEng = -4019.7753 E_bond = 4.5507 E_angle = 2.4826
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.2504
	+E_coul = 14655.0570 E_long = -19508.1159 Press = 1953.6362
	+Volume = 10784.2703
	+SHAKE stats (type/ave/delta) on step 395000
	+ 3 1.0001 1.29545e-05
	+ 4 109.47 0.000920769
	+---------------- Step 395000 ----- CPU = 1054.8426 (sec) ----------------
	+TotEng = -3379.9440 KinEng = 629.3073 Temp = 289.9994
	+PotEng = -4009.2513 E_bond = 5.6514 E_angle = 2.7459
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.3767
	+E_coul = 14698.8740 E_long = -19509.8993 Press = 387.3561
	+Volume = 10778.9379
	+SHAKE stats (type/ave/delta) on step 396000
	+ 3 1.00014 1.31186e-05
	+ 4 109.47 0.00112652
	+---------------- Step 396000 ----- CPU = 1057.3951 (sec) ----------------
	+TotEng = -3370.5216 KinEng = 648.8490 Temp = 299.0047
	+PotEng = -4019.3706 E_bond = 5.1076 E_angle = 1.2824
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2790
	+E_coul = 14706.4839 E_long = -19507.5235 Press = 557.7900
	+Volume = 10907.3251
	+SHAKE stats (type/ave/delta) on step 397000
	+ 3 0.999979 3.67711e-06
	+ 4 109.47 0.000372629
	+---------------- Step 397000 ----- CPU = 1059.9597 (sec) ----------------
	+TotEng = -3368.0187 KinEng = 642.4440 Temp = 296.0531
	+PotEng = -4010.4627 E_bond = 3.9338 E_angle = 2.9538
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8549
	+E_coul = 14742.9600 E_long = -19509.1653 Press = -919.9880
	+Volume = 11152.4226
	+SHAKE stats (type/ave/delta) on step 398000
	+ 3 1.00005 8.94976e-06
	+ 4 109.47 0.000813966
	+---------------- Step 398000 ----- CPU = 1062.5070 (sec) ----------------
	+TotEng = -3395.1645 KinEng = 656.8097 Temp = 302.6731
	+PotEng = -4051.9742 E_bond = 3.9114 E_angle = 2.6179
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7432
	+E_coul = 14695.8041 E_long = -19512.0509 Press = -420.7161
	+Volume = 10998.1658
	+SHAKE stats (type/ave/delta) on step 399000
	+ 3 0.999907 4.23691e-06
	+ 4 109.47 0.000384345
	+---------------- Step 399000 ----- CPU = 1065.1058 (sec) ----------------
	+TotEng = -3369.4821 KinEng = 650.9081 Temp = 299.9535
	+PotEng = -4020.3901 E_bond = 0.8877 E_angle = 3.0997
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.6137
	+E_coul = 14706.5607 E_long = -19509.5519 Press = 274.7643
	+Volume = 10866.8627
	+SHAKE stats (type/ave/delta) on step 400000
	+ 3 0.999916 6.39943e-06
	+ 4 109.47 0.000661806
	+---------------- Step 400000 ----- CPU = 1067.6995 (sec) ----------------
	+TotEng = -3403.7843 KinEng = 646.1081 Temp = 297.7416
	+PotEng = -4049.8924 E_bond = 2.0387 E_angle = 2.6060
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 835.7884
	+E_coul = 14617.2510 E_long = -19507.5767 Press = 1035.4016
	+Volume = 10826.4961
	+SHAKE stats (type/ave/delta) on step 401000
	+ 3 0.999996 4.00417e-06
	+ 4 109.47 0.000387707
	+---------------- Step 401000 ----- CPU = 1070.5609 (sec) ----------------
	+TotEng = -3323.4917 KinEng = 656.8506 Temp = 302.6920
	+PotEng = -3980.3424 E_bond = 3.7437 E_angle = 2.2803
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.3544
	+E_coul = 14781.9371 E_long = -19507.6579 Press = 482.6033
	+Volume = 10730.8481
	+SHAKE stats (type/ave/delta) on step 402000
	+ 3 1.00014 1.03935e-05
	+ 4 109.47 0.00081088
	+---------------- Step 402000 ----- CPU = 1073.3578 (sec) ----------------
	+TotEng = -3418.7614 KinEng = 615.8915 Temp = 283.8171
	+PotEng = -4034.6529 E_bond = 5.6155 E_angle = 1.2860
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0741
	+E_coul = 14724.5393 E_long = -19511.1678 Press = -732.6821
	+Volume = 10705.3368
	+SHAKE stats (type/ave/delta) on step 403000
	+ 3 0.999986 4.28106e-06
	+ 4 109.47 0.000383002
	+---------------- Step 403000 ----- CPU = 1076.0713 (sec) ----------------
	+TotEng = -3345.6000 KinEng = 673.3722 Temp = 310.3055
	+PotEng = -4018.9722 E_bond = 5.2804 E_angle = 2.4108
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.7218
	+E_coul = 14785.6657 E_long = -19509.0509 Press = -838.2862
	+Volume = 10868.6407
	+SHAKE stats (type/ave/delta) on step 404000
	+ 3 0.999815 8.05549e-06
	+ 4 109.47 0.000608589
	+---------------- Step 404000 ----- CPU = 1078.7750 (sec) ----------------
	+TotEng = -3339.8238 KinEng = 633.4131 Temp = 291.8914
	+PotEng = -3973.2368 E_bond = 3.6209 E_angle = 2.3842
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.6844
	+E_coul = 14778.9903 E_long = -19505.9167 Press = 76.1066
	+Volume = 10850.7571
	+SHAKE stats (type/ave/delta) on step 405000
	+ 3 0.999959 1.41893e-05
	+ 4 109.47 0.000768116
	+---------------- Step 405000 ----- CPU = 1081.4676 (sec) ----------------
	+TotEng = -3406.9430 KinEng = 634.2492 Temp = 292.2767
	+PotEng = -4041.1921 E_bond = 0.6944 E_angle = 2.8051
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.1982
	+E_coul = 14715.7598 E_long = -19510.6498 Press = 164.2513
	+Volume = 10741.8933
	+SHAKE stats (type/ave/delta) on step 406000
	+ 3 0.999897 5.5785e-06
	+ 4 109.47 0.000519241
	+---------------- Step 406000 ----- CPU = 1084.1737 (sec) ----------------
	+TotEng = -3373.0377 KinEng = 625.6883 Temp = 288.3317
	+PotEng = -3998.7260 E_bond = 1.8429 E_angle = 2.2547
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.5103
	+E_coul = 14768.2323 E_long = -19505.5661 Press = -31.8832
	+Volume = 10809.9889
	+SHAKE stats (type/ave/delta) on step 407000
	+ 3 1.00002 7.39445e-06
	+ 4 109.47 0.000503582
	+---------------- Step 407000 ----- CPU = 1086.8821 (sec) ----------------
	+TotEng = -3336.8446 KinEng = 636.6240 Temp = 293.3711
	+PotEng = -3973.4686 E_bond = 3.6282 E_angle = 4.7649
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6134
	+E_coul = 14799.6537 E_long = -19508.1288 Press = -273.0151
	+Volume = 10692.9729
	+SHAKE stats (type/ave/delta) on step 408000
	+ 3 1 7.27384e-06
	+ 4 109.47 0.000688476
	+---------------- Step 408000 ----- CPU = 1089.5819 (sec) ----------------
	+TotEng = -3365.0627 KinEng = 670.6307 Temp = 309.0422
	+PotEng = -4035.6935 E_bond = 4.0841 E_angle = 1.9285
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.0976
	+E_coul = 14691.3702 E_long = -19509.1739 Press = 618.5008
	+Volume = 10810.9055
	+SHAKE stats (type/ave/delta) on step 409000
	+ 3 1 6.8876e-06
	+ 4 109.47 0.000542028
	+---------------- Step 409000 ----- CPU = 1092.2631 (sec) ----------------
	+TotEng = -3343.7052 KinEng = 658.6229 Temp = 303.5087
	+PotEng = -4002.3281 E_bond = 6.0626 E_angle = 1.5664
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.6062
	+E_coul = 14728.9698 E_long = -19503.5330 Press = -288.9445
	+Volume = 10922.3598
	+SHAKE stats (type/ave/delta) on step 410000
	+ 3 0.999966 1.23047e-05
	+ 4 109.47 0.0007886
	+---------------- Step 410000 ----- CPU = 1094.9528 (sec) ----------------
	+TotEng = -3336.6004 KinEng = 653.8788 Temp = 301.3225
	+PotEng = -3990.4792 E_bond = 5.9459 E_angle = 3.3808
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3828
	+E_coul = 14778.6122 E_long = -19508.8010 Press = 150.5387
	+Volume = 10964.3636
	+SHAKE stats (type/ave/delta) on step 411000
	+ 3 1.00006 6.01595e-06
	+ 4 109.47 0.000590077
	+---------------- Step 411000 ----- CPU = 1097.5851 (sec) ----------------
	+TotEng = -3371.1007 KinEng = 627.7105 Temp = 289.2635
	+PotEng = -3998.8112 E_bond = 4.8880 E_angle = 1.7014
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4590
	+E_coul = 14774.2421 E_long = -19506.1017 Press = -683.1218
	+Volume = 11010.6491
	+SHAKE stats (type/ave/delta) on step 412000
	+ 3 0.999979 6.07867e-06
	+ 4 109.47 0.000622495
	+---------------- Step 412000 ----- CPU = 1100.2369 (sec) ----------------
	+TotEng = -3381.1622 KinEng = 653.1042 Temp = 300.9656
	+PotEng = -4034.2664 E_bond = 1.6373 E_angle = 2.8325
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 831.8333
	+E_coul = 14635.8730 E_long = -19506.4426 Press = 1737.6069
	+Volume = 10601.5614
	+SHAKE stats (type/ave/delta) on step 413000
	+ 3 1.00004 8.45959e-06
	+ 4 109.47 0.000644317
	+---------------- Step 413000 ----- CPU = 1102.9043 (sec) ----------------
	+TotEng = -3360.5808 KinEng = 649.8808 Temp = 299.4801
	+PotEng = -4010.4616 E_bond = 2.7699 E_angle = 2.6136
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4187
	+E_coul = 14704.3750 E_long = -19508.6388 Press = 691.8739
	+Volume = 10892.8597
	+SHAKE stats (type/ave/delta) on step 414000
	+ 3 0.999925 3.63449e-06
	+ 4 109.47 0.000365408
	+---------------- Step 414000 ----- CPU = 1105.6294 (sec) ----------------
	+TotEng = -3405.0232 KinEng = 660.3709 Temp = 304.3142
	+PotEng = -4065.3940 E_bond = 3.9291 E_angle = 1.9667
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.2458
	+E_coul = 14647.7864 E_long = -19510.3220 Press = 389.0091
	+Volume = 10609.2427
	+SHAKE stats (type/ave/delta) on step 415000
	+ 3 0.999941 7.63417e-06
	+ 4 109.47 0.000554232
	+---------------- Step 415000 ----- CPU = 1108.2808 (sec) ----------------
	+TotEng = -3396.7069 KinEng = 668.1112 Temp = 307.8811
	+PotEng = -4064.8181 E_bond = 7.2183 E_angle = 2.0072
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 841.9553
	+E_coul = 14593.8319 E_long = -19509.8309 Press = 1824.0080
	+Volume = 10835.8399
	+SHAKE stats (type/ave/delta) on step 416000
	+ 3 0.999976 4.50876e-06
	+ 4 109.47 0.000469739
	+---------------- Step 416000 ----- CPU = 1110.8928 (sec) ----------------
	+TotEng = -3448.8706 KinEng = 642.1725 Temp = 295.9280
	+PotEng = -4091.0430 E_bond = 5.0939 E_angle = 2.8546
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.0407
	+E_coul = 14618.6046 E_long = -19510.6368 Press = -264.9218
	+Volume = 10744.8983
	+SHAKE stats (type/ave/delta) on step 417000
	+ 3 0.999975 1.24412e-05
	+ 4 109.47 0.00138588
	+---------------- Step 417000 ----- CPU = 1113.5775 (sec) ----------------
	+TotEng = -3314.7450 KinEng = 668.2606 Temp = 307.9500
	+PotEng = -3983.0056 E_bond = 6.9100 E_angle = 3.1823
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8534
	+E_coul = 14781.1434 E_long = -19510.0945 Press = 200.1881
	+Volume = 10656.5984
	+SHAKE stats (type/ave/delta) on step 418000
	+ 3 1.00004 6.27036e-06
	+ 4 109.47 0.000546045
	+---------------- Step 418000 ----- CPU = 1116.2571 (sec) ----------------
	+TotEng = -3377.2734 KinEng = 641.8714 Temp = 295.7892
	+PotEng = -4019.1448 E_bond = 3.3227 E_angle = 2.9103
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4650
	+E_coul = 14717.4999 E_long = -19508.3426 Press = -157.0478
	+Volume = 10765.5728
	+SHAKE stats (type/ave/delta) on step 419000
	+ 3 0.999895 7.09675e-06
	+ 4 109.47 0.000565591
	+---------------- Step 419000 ----- CPU = 1118.9649 (sec) ----------------
	+TotEng = -3339.4686 KinEng = 639.3233 Temp = 294.6150
	+PotEng = -3978.7919 E_bond = 0.6614 E_angle = 2.8328
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0712
	+E_coul = 14795.7064 E_long = -19509.0637 Press = -588.7726
	+Volume = 11117.6912
	+SHAKE stats (type/ave/delta) on step 420000
	+ 3 1.00013 6.71606e-06
	+ 4 109.47 0.000548913
	+---------------- Step 420000 ----- CPU = 1121.5850 (sec) ----------------
	+TotEng = -3422.0448 KinEng = 625.8521 Temp = 288.4071
	+PotEng = -4047.8968 E_bond = 2.3273 E_angle = 3.8454
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.9892
	+E_coul = 14641.7614 E_long = -19508.8202 Press = 931.4746
	+Volume = 10694.9781
	+SHAKE stats (type/ave/delta) on step 421000
	+ 3 0.999881 1.09938e-05
	+ 4 109.47 0.000972478
	+---------------- Step 421000 ----- CPU = 1124.2552 (sec) ----------------
	+TotEng = -3380.8967 KinEng = 623.0787 Temp = 287.1291
	+PotEng = -4003.9754 E_bond = 4.7239 E_angle = 1.2051
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8153
	+E_coul = 14754.7562 E_long = -19510.4759 Press = -5.8255
	+Volume = 10625.9884
	+SHAKE stats (type/ave/delta) on step 422000
	+ 3 0.999992 9.45715e-06
	+ 4 109.47 0.000615868
	+---------------- Step 422000 ----- CPU = 1126.9010 (sec) ----------------
	+TotEng = -3386.9283 KinEng = 665.8355 Temp = 306.8324
	+PotEng = -4052.7638 E_bond = 4.2914 E_angle = 2.1244
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.3724
	+E_coul = 14667.8033 E_long = -19510.3553 Press = 353.4592
	+Volume = 11005.7396
	+SHAKE stats (type/ave/delta) on step 423000
	+ 3 0.999934 1.35505e-05
	+ 4 109.47 0.00144761
	+---------------- Step 423000 ----- CPU = 1129.5232 (sec) ----------------
	+TotEng = -3353.0504 KinEng = 674.7544 Temp = 310.9425
	+PotEng = -4027.8049 E_bond = 4.3811 E_angle = 1.8145
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5339
	+E_coul = 14750.1656 E_long = -19508.6999 Press = -1135.9414
	+Volume = 10852.8783
	+SHAKE stats (type/ave/delta) on step 424000
	+ 3 1.00006 8.24722e-06
	+ 4 109.47 0.000909023
	+---------------- Step 424000 ----- CPU = 1132.1827 (sec) ----------------
	+TotEng = -3276.7281 KinEng = 666.2254 Temp = 307.0121
	+PotEng = -3942.9535 E_bond = 3.5978 E_angle = 2.7744
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.4777
	+E_coul = 14731.4133 E_long = -19507.2167 Press = 2294.8147
	+Volume = 10808.3368
	+SHAKE stats (type/ave/delta) on step 425000
	+ 3 0.999871 7.47834e-06
	+ 4 109.47 0.000634826
	+---------------- Step 425000 ----- CPU = 1135.0247 (sec) ----------------
	+TotEng = -3403.0387 KinEng = 655.2751 Temp = 301.9659
	+PotEng = -4058.3138 E_bond = 5.0274 E_angle = 6.4340
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9622
	+E_coul = 14668.1198 E_long = -19509.8572 Press = -648.6759
	+Volume = 10999.0266
	+SHAKE stats (type/ave/delta) on step 426000
	+ 3 1.00005 6.50418e-06
	+ 4 109.47 0.000694269
	+---------------- Step 426000 ----- CPU = 1137.5948 (sec) ----------------
	+TotEng = -3376.8880 KinEng = 621.1692 Temp = 286.2492
	+PotEng = -3998.0572 E_bond = 2.2200 E_angle = 9.3266
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4963
	+E_coul = 14717.7776 E_long = -19509.8777 Press = 297.2749
	+Volume = 11050.1021
	+SHAKE stats (type/ave/delta) on step 427000
	+ 3 0.999975 4.65072e-06
	+ 4 109.47 0.000482406
	+---------------- Step 427000 ----- CPU = 1140.1567 (sec) ----------------
	+TotEng = -3345.2241 KinEng = 645.5076 Temp = 297.4649
	+PotEng = -3990.7317 E_bond = 3.4049 E_angle = 7.0551
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.2481
	+E_coul = 14814.5402 E_long = -19507.9800 Press = -1560.3431
	+Volume = 10884.7233
	+SHAKE stats (type/ave/delta) on step 428000
	+ 3 0.999905 9.37712e-06
	+ 4 109.47 0.000779401
	+---------------- Step 428000 ----- CPU = 1142.7467 (sec) ----------------
	+TotEng = -3411.2455 KinEng = 617.7244 Temp = 284.6617
	+PotEng = -4028.9699 E_bond = 2.4731 E_angle = 5.6243
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.3966
	+E_coul = 14660.0621 E_long = -19505.5260 Press = 1037.9296
	+Volume = 10769.6168
	+SHAKE stats (type/ave/delta) on step 429000
	+ 3 1.00002 4.35493e-06
	+ 4 109.47 0.000492998
	+---------------- Step 429000 ----- CPU = 1145.3514 (sec) ----------------
	+TotEng = -3410.5573 KinEng = 625.7488 Temp = 288.3595
	+PotEng = -4036.3060 E_bond = 1.9100 E_angle = 3.3097
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.5838
	+E_coul = 14681.4103 E_long = -19509.5198 Press = 233.1315
	+Volume = 10787.0948
	+SHAKE stats (type/ave/delta) on step 430000
	+ 3 1.00002 5.03175e-06
	+ 4 109.47 0.000735329
	+---------------- Step 430000 ----- CPU = 1147.9505 (sec) ----------------
	+TotEng = -3326.9481 KinEng = 633.2706 Temp = 291.8258
	+PotEng = -3960.2187 E_bond = 3.8705 E_angle = 2.2422
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.3334
	+E_coul = 14784.0250 E_long = -19507.6898 Press = 453.2099
	+Volume = 10973.3286
	+SHAKE stats (type/ave/delta) on step 431000
	+ 3 0.999912 7.73011e-06
	+ 4 109.47 0.00105067
	+---------------- Step 431000 ----- CPU = 1150.5396 (sec) ----------------
	+TotEng = -3393.9911 KinEng = 632.9199 Temp = 291.6642
	+PotEng = -4026.9110 E_bond = 2.3906 E_angle = 3.9520
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7485
	+E_coul = 14748.7865 E_long = -19509.7885 Press = -720.0966
	+Volume = 10832.5341
	+SHAKE stats (type/ave/delta) on step 432000
	+ 3 1.00002 4.75915e-06
	+ 4 109.47 0.000383625
	+---------------- Step 432000 ----- CPU = 1153.1347 (sec) ----------------
	+TotEng = -3357.2768 KinEng = 671.2754 Temp = 309.3393
	+PotEng = -4028.5522 E_bond = 2.7818 E_angle = 2.7326
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5011
	+E_coul = 14723.4929 E_long = -19510.0605 Press = -664.7615
	+Volume = 10913.8428
	+SHAKE stats (type/ave/delta) on step 433000
	+ 3 0.99998 3.96332e-06
	+ 4 109.47 0.000388129
	+---------------- Step 433000 ----- CPU = 1155.7510 (sec) ----------------
	+TotEng = -3391.0599 KinEng = 656.6844 Temp = 302.6154
	+PotEng = -4047.7442 E_bond = 3.9311 E_angle = 0.8466
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.0696
	+E_coul = 14722.7374 E_long = -19509.3289 Press = -316.7703
	+Volume = 10788.2239
	+SHAKE stats (type/ave/delta) on step 434000
	+ 3 0.999884 7.52891e-06
	+ 4 109.47 0.00078857
	+---------------- Step 434000 ----- CPU = 1158.4304 (sec) ----------------
	+TotEng = -3420.4993 KinEng = 628.6819 Temp = 289.7112
	+PotEng = -4049.1812 E_bond = 4.0088 E_angle = 1.8901
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.6287
	+E_coul = 14644.6767 E_long = -19506.3854 Press = 513.7593
	+Volume = 10717.0801
	+SHAKE stats (type/ave/delta) on step 435000
	+ 3 0.999991 4.37531e-06
	+ 4 109.47 0.000407868
	+---------------- Step 435000 ----- CPU = 1161.0720 (sec) ----------------
	+TotEng = -3343.4409 KinEng = 659.2367 Temp = 303.7915
	+PotEng = -4002.6775 E_bond = 3.8343 E_angle = 3.9217
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2942
	+E_coul = 14755.8351 E_long = -19507.5628 Press = 135.6822
	+Volume = 10800.4641
	+SHAKE stats (type/ave/delta) on step 436000
	+ 3 0.99998 7.41677e-06
	+ 4 109.47 0.000648575
	+---------------- Step 436000 ----- CPU = 1163.7885 (sec) ----------------
	+TotEng = -3393.3334 KinEng = 649.5534 Temp = 299.3293
	+PotEng = -4042.8868 E_bond = 1.5864 E_angle = 2.8451
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3725
	+E_coul = 14706.0554 E_long = -19506.7462 Press = -595.2038
	+Volume = 10909.6782
	+SHAKE stats (type/ave/delta) on step 437000
	+ 3 1.0001 6.21804e-06
	+ 4 109.47 0.000628335
	+---------------- Step 437000 ----- CPU = 1166.4920 (sec) ----------------
	+TotEng = -3368.4407 KinEng = 662.9503 Temp = 305.5029
	+PotEng = -4031.3910 E_bond = 1.7753 E_angle = 2.7252
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.1198
	+E_coul = 14675.0353 E_long = -19510.0466 Press = 671.0490
	+Volume = 10902.9476
	+SHAKE stats (type/ave/delta) on step 438000
	+ 3 0.999954 6.23169e-06
	+ 4 109.47 0.000521608
	+---------------- Step 438000 ----- CPU = 1169.1024 (sec) ----------------
	+TotEng = -3422.3093 KinEng = 644.5662 Temp = 297.0310
	+PotEng = -4066.8755 E_bond = 2.5869 E_angle = 4.2255
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4869
	+E_coul = 14653.4665 E_long = -19508.6413 Press = 48.4313
	+Volume = 10833.8235
	+SHAKE stats (type/ave/delta) on step 439000
	+ 3 0.999974 7.71028e-06
	+ 4 109.47 0.000661128
	+---------------- Step 439000 ----- CPU = 1171.6675 (sec) ----------------
	+TotEng = -3363.5028 KinEng = 682.7579 Temp = 314.6306
	+PotEng = -4046.2606 E_bond = 2.9017 E_angle = 3.4205
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.0175
	+E_coul = 14673.3065 E_long = -19507.9068 Press = 574.8279
	+Volume = 10609.1844
	+SHAKE stats (type/ave/delta) on step 440000
	+ 3 1.00013 9.14324e-06
	+ 4 109.47 0.000833595
	+---------------- Step 440000 ----- CPU = 1174.2447 (sec) ----------------
	+TotEng = -3359.4125 KinEng = 639.6679 Temp = 294.7738
	+PotEng = -3999.0804 E_bond = 5.1533 E_angle = 2.8249
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4968
	+E_coul = 14762.1431 E_long = -19508.6985 Press = 167.1605
	+Volume = 10795.4944
	+SHAKE stats (type/ave/delta) on step 441000
	+ 3 0.999997 8.82879e-06
	+ 4 109.47 0.000851426
	+---------------- Step 441000 ----- CPU = 1176.8221 (sec) ----------------
	+TotEng = -3360.9946 KinEng = 659.8642 Temp = 304.0807
	+PotEng = -4020.8588 E_bond = 6.0992 E_angle = 3.3879
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1537
	+E_coul = 14731.3368 E_long = -19508.8365 Press = -394.0623
	+Volume = 10670.9398
	+SHAKE stats (type/ave/delta) on step 442000
	+ 3 0.999989 5.52057e-06
	+ 4 109.47 0.000655603
	+---------------- Step 442000 ----- CPU = 1179.4388 (sec) ----------------
	+TotEng = -3434.1852 KinEng = 574.3932 Temp = 264.6937
	+PotEng = -4008.5783 E_bond = 2.6734 E_angle = 1.7864
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.5327
	+E_coul = 14727.2447 E_long = -19506.8156 Press = 99.6604
	+Volume = 10929.7644
	+SHAKE stats (type/ave/delta) on step 443000
	+ 3 0.999973 1.07161e-05
	+ 4 109.47 0.00108951
	+---------------- Step 443000 ----- CPU = 1182.0084 (sec) ----------------
	+TotEng = -3368.1072 KinEng = 668.3591 Temp = 307.9954
	+PotEng = -4036.4663 E_bond = 6.0838 E_angle = 2.5715
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5207
	+E_coul = 14692.1222 E_long = -19508.7645 Press = -175.2031
	+Volume = 10687.0499
	+SHAKE stats (type/ave/delta) on step 444000
	+ 3 1.00008 4.09538e-06
	+ 4 109.47 0.000366983
	+---------------- Step 444000 ----- CPU = 1184.6179 (sec) ----------------
	+TotEng = -3338.0767 KinEng = 678.4376 Temp = 312.6398
	+PotEng = -4016.5143 E_bond = 1.1873 E_angle = 7.3208
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.7713
	+E_coul = 14741.9635 E_long = -19508.7572 Press = 236.6935
	+Volume = 10669.3919
	+SHAKE stats (type/ave/delta) on step 445000
	+ 3 1.00007 6.04921e-06
	+ 4 109.47 0.000520803
	+---------------- Step 445000 ----- CPU = 1187.1998 (sec) ----------------
	+TotEng = -3394.8578 KinEng = 662.7321 Temp = 305.4023
	+PotEng = -4057.5899 E_bond = 3.3680 E_angle = 3.5416
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 848.3641
	+E_coul = 14595.2394 E_long = -19508.1030 Press = 2394.4325
	+Volume = 10483.2852
	+SHAKE stats (type/ave/delta) on step 446000
	+ 3 0.999964 6.17516e-06
	+ 4 109.47 0.000544415
	+---------------- Step 446000 ----- CPU = 1189.7801 (sec) ----------------
	+TotEng = -3312.3317 KinEng = 660.8393 Temp = 304.5301
	+PotEng = -3973.1710 E_bond = 4.8378 E_angle = 2.9546
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.4027
	+E_coul = 14761.8853 E_long = -19509.2514 Press = 597.8576
	+Volume = 10713.6115
	+SHAKE stats (type/ave/delta) on step 447000
	+ 3 0.999965 1.22112e-05
	+ 4 109.47 0.00104691
	+---------------- Step 447000 ----- CPU = 1192.3935 (sec) ----------------
	+TotEng = -3388.5035 KinEng = 640.6576 Temp = 295.2299
	+PotEng = -4029.1611 E_bond = 3.1321 E_angle = 3.2907
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4924
	+E_coul = 14719.2733 E_long = -19507.3496 Press = 171.2672
	+Volume = 10733.9369
	+SHAKE stats (type/ave/delta) on step 448000
	+ 3 0.999953 3.80922e-06
	+ 4 109.47 0.0003722
	+---------------- Step 448000 ----- CPU = 1195.1411 (sec) ----------------
	+TotEng = -3304.5898 KinEng = 677.7807 Temp = 312.3371
	+PotEng = -3982.3705 E_bond = 3.5768 E_angle = 4.1741
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.4712
	+E_coul = 14711.0846 E_long = -19509.6772 Press = 1202.5032
	+Volume = 10769.6499
	+SHAKE stats (type/ave/delta) on step 449000
	+ 3 1.00002 5.68394e-06
	+ 4 109.47 0.000666657
	+---------------- Step 449000 ----- CPU = 1197.7149 (sec) ----------------
	+TotEng = -3351.6552 KinEng = 682.8836 Temp = 314.6886
	+PotEng = -4034.5388 E_bond = 2.6298 E_angle = 4.0702
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1448
	+E_coul = 14707.0164 E_long = -19506.4000 Press = 42.1253
	+Volume = 10790.5750
	+SHAKE stats (type/ave/delta) on step 450000
	+ 3 0.999935 5.85216e-06
	+ 4 109.47 0.00051581
	+---------------- Step 450000 ----- CPU = 1200.2714 (sec) ----------------
	+TotEng = -3346.5761 KinEng = 635.1815 Temp = 292.7064
	+PotEng = -3981.7576 E_bond = 1.5659 E_angle = 2.6394
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8920
	+E_coul = 14797.3445 E_long = -19509.1993 Press = -358.4368
	+Volume = 10600.6248
	+SHAKE stats (type/ave/delta) on step 451000
	+ 3 1.00008 8.06285e-06
	+ 4 109.47 0.000574584
	+---------------- Step 451000 ----- CPU = 1202.9237 (sec) ----------------
	+TotEng = -3371.7193 KinEng = 607.2258 Temp = 279.8237
	+PotEng = -3978.9451 E_bond = 3.4787 E_angle = 1.6069
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.4071
	+E_coul = 14842.7263 E_long = -19510.1641 Press = -1566.2612
	+Volume = 11063.7919
	+SHAKE stats (type/ave/delta) on step 452000
	+ 3 1.00001 7.45958e-06
	+ 4 109.47 0.000774978
	+---------------- Step 452000 ----- CPU = 1205.4717 (sec) ----------------
	+TotEng = -3373.3618 KinEng = 653.2521 Temp = 301.0337
	+PotEng = -4026.6138 E_bond = 2.6001 E_angle = 1.9094
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.2191
	+E_coul = 14699.1835 E_long = -19508.5259 Press = 721.4512
	+Volume = 10738.3271
	+SHAKE stats (type/ave/delta) on step 453000
	+ 3 0.999973 6.99775e-06
	+ 4 109.47 0.000629462
	+---------------- Step 453000 ----- CPU = 1208.1160 (sec) ----------------
	+TotEng = -3301.4791 KinEng = 654.2718 Temp = 301.5036
	+PotEng = -3955.7509 E_bond = 3.1401 E_angle = 3.2467
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.0930
	+E_coul = 14825.5877 E_long = -19506.8184 Press = -594.2126
	+Volume = 10778.8821
	+SHAKE stats (type/ave/delta) on step 454000
	+ 3 1.00014 1.67084e-05
	+ 4 109.47 0.00107924
	+---------------- Step 454000 ----- CPU = 1210.7762 (sec) ----------------
	+TotEng = -3408.5753 KinEng = 654.5625 Temp = 301.6376
	+PotEng = -4063.1378 E_bond = 2.7562 E_angle = 5.3409
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.7150
	+E_coul = 14617.7776 E_long = -19508.7275 Press = 1137.0277
	+Volume = 10667.0502
	+SHAKE stats (type/ave/delta) on step 455000
	+ 3 0.999936 4.26782e-06
	+ 4 109.47 0.000457221
	+---------------- Step 455000 ----- CPU = 1213.3801 (sec) ----------------
	+TotEng = -3293.0385 KinEng = 665.4206 Temp = 306.6412
	+PotEng = -3958.4591 E_bond = 3.6129 E_angle = 3.6523
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.5341
	+E_coul = 14739.1922 E_long = -19509.4507 Press = 1100.1776
	+Volume = 10788.7151
	+SHAKE stats (type/ave/delta) on step 456000
	+ 3 1.00001 4.98852e-06
	+ 4 109.47 0.00042391
	+---------------- Step 456000 ----- CPU = 1215.9952 (sec) ----------------
	+TotEng = -3316.1566 KinEng = 637.2344 Temp = 293.6524
	+PotEng = -3953.3911 E_bond = 6.3166 E_angle = 4.3273
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3160
	+E_coul = 14816.7815 E_long = -19508.1324 Press = -70.4402
	+Volume = 10889.4414
	+SHAKE stats (type/ave/delta) on step 457000
	+ 3 0.999923 3.86599e-06
	+ 4 109.47 0.00049948
	+---------------- Step 457000 ----- CPU = 1218.6229 (sec) ----------------
	+TotEng = -3405.5259 KinEng = 645.3856 Temp = 297.4086
	+PotEng = -4050.9114 E_bond = 1.7684 E_angle = 3.2976
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.5936
	+E_coul = 14667.8083 E_long = -19508.3794 Press = -130.1648
	+Volume = 10961.9958
	+SHAKE stats (type/ave/delta) on step 458000
	+ 3 0.999902 6.61602e-06
	+ 4 109.47 0.000549134
	+---------------- Step 458000 ----- CPU = 1221.2070 (sec) ----------------
	+TotEng = -3375.8525 KinEng = 665.2325 Temp = 306.5545
	+PotEng = -4041.0849 E_bond = 2.4819 E_angle = 3.1688
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.5439
	+E_coul = 14662.5460 E_long = -19508.8255 Press = 866.9168
	+Volume = 10810.3128
	+SHAKE stats (type/ave/delta) on step 459000
	+ 3 0.999898 3.47344e-06
	+ 4 109.47 0.000380802
	+---------------- Step 459000 ----- CPU = 1223.9114 (sec) ----------------
	+TotEng = -3323.0937 KinEng = 653.7227 Temp = 301.2506
	+PotEng = -3976.8164 E_bond = 1.4090 E_angle = 3.1784
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0594
	+E_coul = 14792.4809 E_long = -19509.9440 Press = -232.2291
	+Volume = 10956.6762
	+SHAKE stats (type/ave/delta) on step 460000
	+ 3 1.00007 5.15635e-06
	+ 4 109.47 0.000526014
	+---------------- Step 460000 ----- CPU = 1226.6403 (sec) ----------------
	+TotEng = -3441.1445 KinEng = 637.2440 Temp = 293.6568
	+PotEng = -4078.3885 E_bond = 1.9041 E_angle = 2.5151
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9642
	+E_coul = 14727.6463 E_long = -19511.4183 Press = -1602.7216
	+Volume = 10828.4637
	+SHAKE stats (type/ave/delta) on step 461000
	+ 3 1.00005 4.30551e-06
	+ 4 109.47 0.000413101
	+---------------- Step 461000 ----- CPU = 1229.2712 (sec) ----------------
	+TotEng = -3377.6080 KinEng = 670.7022 Temp = 309.0751
	+PotEng = -4048.3102 E_bond = 1.5519 E_angle = 1.9076
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.4763
	+E_coul = 14708.1500 E_long = -19510.3960 Press = -231.2043
	+Volume = 10796.0863
	+SHAKE stats (type/ave/delta) on step 462000
	+ 3 0.999977 4.07785e-06
	+ 4 109.47 0.000356003
	+---------------- Step 462000 ----- CPU = 1231.9225 (sec) ----------------
	+TotEng = -3405.6619 KinEng = 636.0295 Temp = 293.0971
	+PotEng = -4041.6914 E_bond = 3.4520 E_angle = 1.6076
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.8680
	+E_coul = 14698.3965 E_long = -19510.0155 Press = -169.2663
	+Volume = 10838.2577
	+SHAKE stats (type/ave/delta) on step 463000
	+ 3 1.00001 5.05062e-06
	+ 4 109.47 0.000457461
	+---------------- Step 463000 ----- CPU = 1234.6110 (sec) ----------------
	+TotEng = -3345.1223 KinEng = 642.3461 Temp = 296.0080
	+PotEng = -3987.4683 E_bond = 3.3908 E_angle = 1.6600
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6612
	+E_coul = 14761.7772 E_long = -19509.9575 Press = 399.8080
	+Volume = 10885.3309
	+SHAKE stats (type/ave/delta) on step 464000
	+ 3 1.00007 7.07098e-06
	+ 4 109.47 0.000527199
	+---------------- Step 464000 ----- CPU = 1237.3605 (sec) ----------------
	+TotEng = -3395.2427 KinEng = 655.3319 Temp = 301.9921
	+PotEng = -4050.5745 E_bond = 3.1777 E_angle = 2.4573
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.0566
	+E_coul = 14755.3218 E_long = -19509.5880 Press = -1439.6288
	+Volume = 10750.3896
	+SHAKE stats (type/ave/delta) on step 465000
	+ 3 0.99989 7.7299e-06
	+ 4 109.47 0.000551913
	+---------------- Step 465000 ----- CPU = 1240.0942 (sec) ----------------
	+TotEng = -3361.7230 KinEng = 637.4354 Temp = 293.7450
	+PotEng = -3999.1584 E_bond = 2.1525 E_angle = 3.0461
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.4091
	+E_coul = 14738.3947 E_long = -19509.1609 Press = 625.9782
	+Volume = 10869.4590
	+SHAKE stats (type/ave/delta) on step 466000
	+ 3 0.999859 8.85421e-06
	+ 4 109.47 0.000770175
	+---------------- Step 466000 ----- CPU = 1242.8535 (sec) ----------------
	+TotEng = -3343.1618 KinEng = 639.2639 Temp = 294.5876
	+PotEng = -3982.4257 E_bond = 1.5617 E_angle = 3.2148
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0329
	+E_coul = 14797.9986 E_long = -19507.2337 Press = -349.7352
	+Volume = 10828.7585
	+SHAKE stats (type/ave/delta) on step 467000
	+ 3 1.00008 6.46263e-06
	+ 4 109.47 0.00043607
	+---------------- Step 467000 ----- CPU = 1245.6493 (sec) ----------------
	+TotEng = -3375.8638 KinEng = 652.6650 Temp = 300.7632
	+PotEng = -4028.5288 E_bond = 0.3766 E_angle = 1.8910
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9260
	+E_coul = 14725.2516 E_long = -19506.9740 Press = -253.0559
	+Volume = 10764.7019
	+SHAKE stats (type/ave/delta) on step 468000
	+ 3 1 9.17525e-06
	+ 4 109.47 0.000845667
	+---------------- Step 468000 ----- CPU = 1248.4256 (sec) ----------------
	+TotEng = -3413.8814 KinEng = 629.6704 Temp = 290.1667
	+PotEng = -4043.5518 E_bond = 1.4342 E_angle = 2.0823
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.1127
	+E_coul = 14675.4006 E_long = -19508.5816 Press = 1026.1219
	+Volume = 10450.3821
	+SHAKE stats (type/ave/delta) on step 469000
	+ 3 1.00006 3.73449e-06
	+ 4 109.47 0.000378441
	+---------------- Step 469000 ----- CPU = 1251.1095 (sec) ----------------
	+TotEng = -3346.4561 KinEng = 640.2900 Temp = 295.0605
	+PotEng = -3986.7461 E_bond = 4.3528 E_angle = 1.8256
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7005
	+E_coul = 14781.1597 E_long = -19506.7846 Press = -612.8162
	+Volume = 11040.0613
	+SHAKE stats (type/ave/delta) on step 470000
	+ 3 0.999989 4.26893e-06
	+ 4 109.47 0.000414748
	+---------------- Step 470000 ----- CPU = 1253.8316 (sec) ----------------
	+TotEng = -3378.4802 KinEng = 653.2857 Temp = 301.0492
	+PotEng = -4031.7659 E_bond = 3.8725 E_angle = 1.5066
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.5041
	+E_coul = 14650.3097 E_long = -19510.9588 Press = 897.3254
	+Volume = 10957.0386
	+SHAKE stats (type/ave/delta) on step 471000
	+ 3 0.999911 6.9755e-06
	+ 4 109.47 0.000591737
	+---------------- Step 471000 ----- CPU = 1256.4898 (sec) ----------------
	+TotEng = -3402.7807 KinEng = 653.3571 Temp = 301.0821
	+PotEng = -4056.1379 E_bond = 1.4107 E_angle = 0.8075
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.4075
	+E_coul = 14642.0341 E_long = -19508.7977 Press = 658.1447
	+Volume = 10855.1806
	+SHAKE stats (type/ave/delta) on step 472000
	+ 3 1.00001 5.81707e-06
	+ 4 109.47 0.000669359
	+---------------- Step 472000 ----- CPU = 1259.1207 (sec) ----------------
	+TotEng = -3319.7128 KinEng = 677.2642 Temp = 312.0990
	+PotEng = -3996.9770 E_bond = 1.0323 E_angle = 2.0982
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.7345
	+E_coul = 14740.8888 E_long = -19505.7308 Press = 698.8644
	+Volume = 10618.8627
	+SHAKE stats (type/ave/delta) on step 473000
	+ 3 1.00005 5.18578e-06
	+ 4 109.47 0.000453936
	+---------------- Step 473000 ----- CPU = 1261.7641 (sec) ----------------
	+TotEng = -3358.7790 KinEng = 642.0126 Temp = 295.8543
	+PotEng = -4000.7916 E_bond = 1.4373 E_angle = 3.4966
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.2975
	+E_coul = 14735.2823 E_long = -19508.3053 Press = 534.1771
	+Volume = 10799.8891
	+SHAKE stats (type/ave/delta) on step 474000
	+ 3 1.00003 9.56361e-06
	+ 4 109.47 0.00125346
	+---------------- Step 474000 ----- CPU = 1264.4318 (sec) ----------------
	+TotEng = -3363.8778 KinEng = 671.8790 Temp = 309.6174
	+PotEng = -4035.7567 E_bond = 1.5562 E_angle = 2.5741
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3196
	+E_coul = 14705.5824 E_long = -19508.7890 Press = -144.3206
	+Volume = 10836.9786
	+SHAKE stats (type/ave/delta) on step 475000
	+ 3 0.999985 4.23518e-06
	+ 4 109.47 0.000368506
	+---------------- Step 475000 ----- CPU = 1267.0352 (sec) ----------------
	+TotEng = -3345.0395 KinEng = 651.2919 Temp = 300.1304
	+PotEng = -3996.3314 E_bond = 2.4562 E_angle = 4.0054
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.9947
	+E_coul = 14735.4128 E_long = -19508.2005 Press = 950.5637
	+Volume = 10623.8600
	+SHAKE stats (type/ave/delta) on step 476000
	+ 3 1.00002 4.04419e-06
	+ 4 109.47 0.000335699
	+---------------- Step 476000 ----- CPU = 1269.6706 (sec) ----------------
	+TotEng = -3373.4541 KinEng = 645.9834 Temp = 297.6841
	+PotEng = -4019.4376 E_bond = 3.1156 E_angle = 2.5901
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8696
	+E_coul = 14789.0299 E_long = -19509.0428 Press = -1741.7621
	+Volume = 10898.3640
	+SHAKE stats (type/ave/delta) on step 477000
	+ 3 1.00001 8.66836e-06
	+ 4 109.47 0.000693413
	+---------------- Step 477000 ----- CPU = 1272.2988 (sec) ----------------
	+TotEng = -3343.3770 KinEng = 648.2510 Temp = 298.7291
	+PotEng = -3991.6280 E_bond = 1.8311 E_angle = 1.8599
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7114
	+E_coul = 14726.2757 E_long = -19509.3062 Press = 937.7238
	+Volume = 10900.2369
	+SHAKE stats (type/ave/delta) on step 478000
	+ 3 1.00001 4.67618e-06
	+ 4 109.47 0.000402284
	+---------------- Step 478000 ----- CPU = 1274.8823 (sec) ----------------
	+TotEng = -3334.7658 KinEng = 671.7268 Temp = 309.5473
	+PotEng = -4006.4926 E_bond = 2.5605 E_angle = 1.7679
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8371
	+E_coul = 14736.6015 E_long = -19506.2595 Press = -44.3750
	+Volume = 10966.9545
	+SHAKE stats (type/ave/delta) on step 479000
	+ 3 1.00013 3.75561e-06
	+ 4 109.47 0.000441039
	+---------------- Step 479000 ----- CPU = 1277.4761 (sec) ----------------
	+TotEng = -3392.2118 KinEng = 623.8695 Temp = 287.4935
	+PotEng = -4016.0814 E_bond = 0.9297 E_angle = 1.7741
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9941
	+E_coul = 14692.4034 E_long = -19509.1827 Press = 540.4259
	+Volume = 10946.0355
	+SHAKE stats (type/ave/delta) on step 480000
	+ 3 1.00007 5.52814e-06
	+ 4 109.47 0.000755403
	+---------------- Step 480000 ----- CPU = 1280.1032 (sec) ----------------
	+TotEng = -3414.9482 KinEng = 647.7608 Temp = 298.5032
	+PotEng = -4062.7090 E_bond = 2.3673 E_angle = 1.5515
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 833.2564
	+E_coul = 14607.4948 E_long = -19507.3791 Press = 1255.8861
	+Volume = 10820.9128
	+SHAKE stats (type/ave/delta) on step 481000
	+ 3 0.999867 5.46806e-06
	+ 4 109.47 0.000422976
	+---------------- Step 481000 ----- CPU = 1282.7563 (sec) ----------------
	+TotEng = -3375.6133 KinEng = 687.3551 Temp = 316.7492
	+PotEng = -4062.9684 E_bond = 2.1354 E_angle = 1.1559
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 814.7229
	+E_coul = 14629.4075 E_long = -19510.3901 Press = 889.4200
	+Volume = 10664.4427
	+SHAKE stats (type/ave/delta) on step 482000
	+ 3 0.999982 5.21906e-06
	+ 4 109.47 0.000508526
	+---------------- Step 482000 ----- CPU = 1285.6318 (sec) ----------------
	+TotEng = -3374.8312 KinEng = 637.8635 Temp = 293.9423
	+PotEng = -4012.6947 E_bond = 3.4564 E_angle = 1.6432
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7373
	+E_coul = 14759.1519 E_long = -19508.6835 Press = -179.2096
	+Volume = 10823.3301
	+SHAKE stats (type/ave/delta) on step 483000
	+ 3 0.999923 5.98223e-06
	+ 4 109.47 0.000502979
	+---------------- Step 483000 ----- CPU = 1288.3279 (sec) ----------------
	+TotEng = -3380.3941 KinEng = 621.7193 Temp = 286.5027
	+PotEng = -4002.1134 E_bond = 1.9057 E_angle = 3.2504
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1763
	+E_coul = 14728.7493 E_long = -19507.1952 Press = 372.0558
	+Volume = 10759.0054
	+SHAKE stats (type/ave/delta) on step 484000
	+ 3 1.00007 3.58513e-06
	+ 4 109.47 0.000345505
	+---------------- Step 484000 ----- CPU = 1291.0003 (sec) ----------------
	+TotEng = -3295.2411 KinEng = 662.0469 Temp = 305.0865
	+PotEng = -3957.2880 E_bond = 1.2205 E_angle = 4.9766
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3684
	+E_coul = 14791.9767 E_long = -19506.8302 Press = 826.9538
	+Volume = 10740.3922
	+SHAKE stats (type/ave/delta) on step 485000
	+ 3 0.999962 3.93799e-06
	+ 4 109.47 0.000487322
	+---------------- Step 485000 ----- CPU = 1293.6302 (sec) ----------------
	+TotEng = -3311.1239 KinEng = 644.6355 Temp = 297.0630
	+PotEng = -3955.7595 E_bond = 2.1816 E_angle = 1.8650
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1050
	+E_coul = 14798.0323 E_long = -19506.9433 Press = 583.2343
	+Volume = 10762.3942
	+SHAKE stats (type/ave/delta) on step 486000
	+ 3 1.00014 7.45253e-06
	+ 4 109.47 0.00072937
	+---------------- Step 486000 ----- CPU = 1296.2150 (sec) ----------------
	+TotEng = -3367.0381 KinEng = 647.7141 Temp = 298.4817
	+PotEng = -4014.7522 E_bond = 1.6801 E_angle = 1.2327
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.4425
	+E_coul = 14739.6642 E_long = -19510.7717 Press = 69.4931
	+Volume = 10727.2254
	+SHAKE stats (type/ave/delta) on step 487000
	+ 3 1.00006 6.46858e-06
	+ 4 109.47 0.000494385
	+---------------- Step 487000 ----- CPU = 1298.8490 (sec) ----------------
	+TotEng = -3388.2873 KinEng = 654.7893 Temp = 301.7421
	+PotEng = -4043.0766 E_bond = 2.3919 E_angle = 4.2372
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1671
	+E_coul = 14704.7256 E_long = -19507.5984 Press = 196.6235
	+Volume = 10697.8102
	+SHAKE stats (type/ave/delta) on step 488000
	+ 3 1.00006 5.43162e-06
	+ 4 109.47 0.00038311
	+---------------- Step 488000 ----- CPU = 1301.4873 (sec) ----------------
	+TotEng = -3359.8061 KinEng = 659.6721 Temp = 303.9922
	+PotEng = -4019.4782 E_bond = 3.1919 E_angle = 2.4161
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.0547
	+E_coul = 14752.7890 E_long = -19506.9298 Press = -1324.3408
	+Volume = 11219.4587
	+SHAKE stats (type/ave/delta) on step 489000
	+ 3 1.00008 9.20158e-06
	+ 4 109.47 0.000879242
	+---------------- Step 489000 ----- CPU = 1304.1340 (sec) ----------------
	+TotEng = -3381.0865 KinEng = 632.4413 Temp = 291.4436
	+PotEng = -4013.5278 E_bond = 2.2370 E_angle = 4.1291
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 813.7543
	+E_coul = 14675.3019 E_long = -19508.9503 Press = 1509.8333
	+Volume = 10725.6752
	+SHAKE stats (type/ave/delta) on step 490000
	+ 3 1.00005 5.10425e-06
	+ 4 109.47 0.000437634
	+---------------- Step 490000 ----- CPU = 1306.8573 (sec) ----------------
	+TotEng = -3370.3938 KinEng = 643.4971 Temp = 296.5384
	+PotEng = -4013.8909 E_bond = 2.3699 E_angle = 2.9338
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.6265
	+E_coul = 14710.2682 E_long = -19508.0892 Press = 482.5451
	+Volume = 10702.8257
	+SHAKE stats (type/ave/delta) on step 491000
	+ 3 0.99997 4.30135e-06
	+ 4 109.47 0.00037697
	+---------------- Step 491000 ----- CPU = 1309.5016 (sec) ----------------
	+TotEng = -3372.0519 KinEng = 677.0602 Temp = 312.0050
	+PotEng = -4049.1121 E_bond = 1.5503 E_angle = 3.4376
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.9129
	+E_coul = 14647.9931 E_long = -19509.0061 Press = 1069.5367
	+Volume = 10793.8765
	+SHAKE stats (type/ave/delta) on step 492000
	+ 3 1.00011 5.57952e-06
	+ 4 109.47 0.000608385
	+---------------- Step 492000 ----- CPU = 1312.2672 (sec) ----------------
	+TotEng = -3365.8665 KinEng = 661.9837 Temp = 305.0574
	+PotEng = -4027.8502 E_bond = 1.7709 E_angle = 2.1074
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.0700
	+E_coul = 14716.2718 E_long = -19510.0702 Press = 181.7627
	+Volume = 10887.7964
	+SHAKE stats (type/ave/delta) on step 493000
	+ 3 1.00007 4.61082e-06
	+ 4 109.47 0.000415076
	+---------------- Step 493000 ----- CPU = 1315.1978 (sec) ----------------
	+TotEng = -3356.6379 KinEng = 655.3085 Temp = 301.9813
	+PotEng = -4011.9464 E_bond = 1.7004 E_angle = 3.5120
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.5807
	+E_coul = 14742.0308 E_long = -19508.7703 Press = 24.8731
	+Volume = 10554.9920
	+SHAKE stats (type/ave/delta) on step 494000
	+ 3 0.999963 4.90845e-06
	+ 4 109.47 0.000538861
	+---------------- Step 494000 ----- CPU = 1317.9261 (sec) ----------------
	+TotEng = -3296.2267 KinEng = 676.5411 Temp = 311.7658
	+PotEng = -3972.7678 E_bond = 3.9098 E_angle = 4.2806
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.2417
	+E_coul = 14755.9160 E_long = -19507.1159 Press = 389.6731
	+Volume = 11061.0903
	+SHAKE stats (type/ave/delta) on step 495000
	+ 3 0.999997 7.30312e-06
	+ 4 109.47 0.000779665
	+---------------- Step 495000 ----- CPU = 1320.5873 (sec) ----------------
	+TotEng = -3315.5962 KinEng = 681.4130 Temp = 314.0109
	+PotEng = -3997.0092 E_bond = 2.6008 E_angle = 3.5767
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0021
	+E_coul = 14736.0284 E_long = -19508.2172 Press = 227.8413
	+Volume = 10745.4395
	+SHAKE stats (type/ave/delta) on step 496000
	+ 3 0.999985 8.30712e-06
	+ 4 109.47 0.00103333
	+---------------- Step 496000 ----- CPU = 1323.2803 (sec) ----------------
	+TotEng = -3364.4190 KinEng = 613.7506 Temp = 282.8305
	+PotEng = -3978.1695 E_bond = 2.2102 E_angle = 3.9427
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1605
	+E_coul = 14756.2192 E_long = -19508.7022 Press = 708.3676
	+Volume = 10914.2568
	+SHAKE stats (type/ave/delta) on step 497000
	+ 3 0.999968 9.24329e-06
	+ 4 109.47 0.000642667
	+---------------- Step 497000 ----- CPU = 1325.9359 (sec) ----------------
	+TotEng = -3386.9680 KinEng = 665.2350 Temp = 306.5557
	+PotEng = -4052.2030 E_bond = 4.6416 E_angle = 2.8739
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.8871
	+E_coul = 14704.7967 E_long = -19507.4023 Press = -586.9761
	+Volume = 10739.9465
	+SHAKE stats (type/ave/delta) on step 498000
	+ 3 0.999904 4.29072e-06
	+ 4 109.47 0.00040301
	+---------------- Step 498000 ----- CPU = 1328.6273 (sec) ----------------
	+TotEng = -3423.3438 KinEng = 642.8458 Temp = 296.2382
	+PotEng = -4066.1896 E_bond = 2.4942 E_angle = 3.3720
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7712
	+E_coul = 14640.0844 E_long = -19509.9114 Press = 673.5165
	+Volume = 10739.5149
	+SHAKE stats (type/ave/delta) on step 499000
	+ 3 0.999967 4.22152e-06
	+ 4 109.47 0.00037146
	+---------------- Step 499000 ----- CPU = 1331.3241 (sec) ----------------
	+TotEng = -3354.0124 KinEng = 686.7781 Temp = 316.4833
	+PotEng = -4040.7905 E_bond = 2.5613 E_angle = 1.6782
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.7890
	+E_coul = 14684.7244 E_long = -19507.5434 Press = 282.6207
	+Volume = 10950.2103
	+SHAKE stats (type/ave/delta) on step 500000
	+ 3 1.00001 5.86271e-06
	+ 4 109.47 0.000449757
	+---------------- Step 500000 ----- CPU = 1333.9975 (sec) ----------------
	+TotEng = -3352.3431 KinEng = 641.7304 Temp = 295.7243
	+PotEng = -3994.0736 E_bond = 3.3371 E_angle = 3.3992
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9602
	+E_coul = 14759.8313 E_long = -19506.6014 Press = -330.4834
	+Volume = 10796.7099
	+Loop time of 1334 on 8 procs for 500000 steps with 1089 atoms
	+
	+Pair time (%) = 689.742 (51.7049)
	+Bond time (%) = 0.54065 (0.0405286)
	+Kspce time (%) = 241.033 (18.0684)
	+Neigh time (%) = 97.2736 (7.29189)
	+Comm time (%) = 133.147 (9.98104)
	+Outpt time (%) = 0.243532 (0.0182558)
	+Other time (%) = 172.019 (12.895)
	+
	+FFT time (% of Kspce) = 31.4709 (13.0567)
	+FFT Gflps 3d (1d only) = 4.09323 53.1566
	+
	+Nlocal: 136.125 ave 144 max 126 min
	+Histogram: 1 0 0 2 0 1 2 0 0 2
	+Nghost: 4189.5 ave 4223 max 4158 min
	+Histogram: 2 1 0 0 2 0 0 0 1 2
	+Neighs: 49605.1 ave 56794 max 44488 min
	+Histogram: 1 1 1 2 0 1 1 0 0 1
	+
	+Total # of neighbors = 396841
	+Ave neighs/atom = 364.409
	+Ave special neighs/atom = 2.04959
	+Neighbor list builds = 41222
	+Dangerous builds = 6588
	+
	+# write_restart restart.*.lmp
	+write_data data.*.lmp
	+PPPM initialization ...
	+ G vector (1/distance) = 0.267944
	+ grid = 12 12 12
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0256392
	+ estimated relative force accuracy = 7.72117e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 2197 288
	diff --git a/examples/USER/fep/CH4-CF4/bar10/bar10.lmp b/examples/USER/fep/CH4-CF4/bar10/bar10.lmp
	new file mode 100644
	index 000000000..94a6437c7
	--- /dev/null
	+++ b/examples/USER/fep/CH4-CF4/bar10/bar10.lmp
	@@ -0,0 +1,5003 @@
	+# Time-averaged data for fix fFEP
	+# TimeStep c_cFEP[1] c_cFEP[2]
	+0 6.27752 2.67254e-05
	+100 4.47982 0.00054516
	+200 1.38302 0.0982863
	+300 5.59108 8.45261e-05
	+400 3.77866 0.00176727
	+500 6.24125 2.84021e-05
	+600 5.49801 9.88072e-05
	+700 3.04862 0.00601353
	+800 3.04381 0.00606226
	+900 2.91105 0.00757441
	+1000 3.47229 0.00295455
	+1100 4.8923 0.000272922
	+1200 3.92552 0.0013814
	+1300 5.47245 0.000103136
	+1400 4.24794 0.000804348
	+1500 3.65003 0.00219287
	+1600 6.72986 1.25143e-05
	+1700 9.98118 5.3564e-08
	+1800 3.9515 0.0013225
	+1900 1.50738 0.0797805
	+2000 3.17143 0.00489404
	+2100 4.89418 0.000272064
	+2200 6.00481 4.22274e-05
	+2300 5.06866 0.000203031
	+2400 2.21989 0.0241459
	+2500 4.71891 0.000365047
	+2600 2.96048 0.00697164
	+2700 0.811847 0.256202
	+2800 4.26966 0.000775568
	+2900 3.44032 0.00311734
	+3000 4.73684 0.000354234
	+3100 6.9053 9.32387e-06
	+3200 4.09884 0.0010329
	+3300 4.93989 0.000251981
	+3400 4.50125 0.000525909
	+3500 3.74141 0.00188123
	+3600 -1.14269 6.79883
	+3700 2.52867 0.0143848
	+3800 8.27619 9.35244e-07
	+3900 6.31206 2.5221e-05
	+4000 3.99797 0.00122333
	+4100 5.21254 0.000159495
	+4200 5.55484 8.98228e-05
	+4300 3.42138 0.00321792
	+4400 5.44826 0.000107407
	+4500 4.41402 0.000608778
	+4600 7.03781 7.46566e-06
	+4700 4.37824 0.000646429
	+4800 3.55258 0.00258228
	+4900 4.35867 0.000668004
	+5000 1.64398 0.0634438
	+5100 3.44096 0.00311399
	+5200 8.07944 1.30093e-06
	+5300 4.29151 0.000747657
	+5400 3.2168 0.00453539
	+5500 1.90226 0.0411375
	+5600 4.60714 0.00044032
	+5700 3.35766 0.00358094
	+5800 4.5973 0.00044765
	+5900 4.75951 0.000341014
	+6000 4.73423 0.000355789
	+6100 4.91237 0.000263888
	+6200 2.05199 0.0320004
	+6300 5.09044 0.000195748
	+6400 4.29325 0.000745486
	+6500 6.74563 1.21876e-05
	+6600 0.696924 0.310672
	+6700 5.40948 0.000114626
	+6800 2.49314 0.0152682
	+6900 4.9103 0.000264802
	+7000 4.92519 0.000258271
	+7100 5.23021 0.000154837
	+7200 4.85018 0.0002929
	+7300 4.21329 0.000852479
	+7400 7.53722 3.23039e-06
	+7500 7.59178 2.9479e-06
	+7600 2.90687 0.0076277
	+7700 4.02362 0.00117181
	+7800 2.11042 0.0290128
	+7900 5.14325 0.000179155
	+8000 1.21003 0.131374
	+8100 5.04039 0.000212889
	+8200 4.09826 0.00103392
	+8300 3.90529 0.00142909
	+8400 7.19441 5.74097e-06
	+8500 4.91024 0.000264831
	+8600 5.0024 0.000226898
	+8700 5.58583 8.52736e-05
	+8800 3.93448 0.00136081
	+8900 2.54343 0.0140331
	+9000 3.97965 0.00126151
	+9100 8.2449 9.85647e-07
	+9200 4.23768 0.000818311
	+9300 3.68027 0.00208439
	+9400 8.89899 3.29024e-07
	+9500 3.32806 0.00376327
	+9600 5.65271 7.62245e-05
	+9700 4.67749 0.000391311
	+9800 5.64163 7.7654e-05
	+9900 4.56576 0.000471972
	+10000 5.79039 6.05051e-05
	+10100 4.49448 0.000531913
	+10200 5.78342 6.1217e-05
	+10300 4.37591 0.000648961
	+10400 4.8422 0.000296851
	+10500 3.78149 0.00175892
	+10600 5.50164 9.82077e-05
	+10700 3.34822 0.00363811
	+10800 3.28977 0.00401288
	+10900 8.25039 9.76616e-07
	+11000 3.55997 0.00255046
	+11100 4.43856 0.000584225
	+11200 3.41967 0.00322717
	+11300 2.93461 0.00728092
	+11400 6.98141 8.20647e-06
	+11500 -1.82444 21.334
	+11600 3.45408 0.00304619
	+11700 3.66176 0.00215015
	+11800 3.144 0.00512442
	+11900 2.65016 0.0117327
	+12000 4.11066 0.00101263
	+12100 2.52942 0.0143667
	+12200 4.55084 0.000483933
	+12300 5.50846 9.70906e-05
	+12400 4.87297 0.000281917
	+12500 2.65913 0.0115576
	+12600 5.09533 0.000194149
	+12700 1.43531 0.0900331
	+12800 1.8032 0.0485735
	+12900 6.93712 8.83927e-06
	+13000 2.11597 0.0287443
	+13100 -0.050764 1.08888
	+13200 6.7784 1.15358e-05
	+13300 2.2486 0.0230107
	+13400 5.91673 4.89508e-05
	+13500 7.21402 5.55524e-06
	+13600 4.02581 0.00116752
	+13700 24.8721 7.60483e-19
	+13800 3.54922 0.00259688
	+13900 2.76537 0.00967108
	+14000 5.56029 8.90054e-05
	+14100 2.43899 0.0167198
	+14200 3.44112 0.00311316
	+14300 1.31136 0.110839
	+14400 3.28476 0.00404673
	+14500 3.01788 0.00633176
	+14600 4.11517 0.001005
	+14700 2.75104 0.00990632
	+14800 4.42793 0.000594734
	+14900 4.92371 0.000258915
	+15000 3.80215 0.00169901
	+15100 3.75116 0.00185071
	+15200 3.88903 0.0014686
	+15300 4.46785 0.000556216
	+15400 4.30456 0.000731465
	+15500 1.22828 0.127415
	+15600 4.06902 0.00108589
	+15700 1.73978 0.0540257
	+15800 5.78459 6.1097e-05
	+15900 2.74617 0.00998748
	+16000 4.99261 0.000230655
	+16100 5.729 6.70681e-05
	+16200 3.26901 0.00415507
	+16300 2.67477 0.0112582
	+16400 4.01401 0.00119085
	+16500 5.43015 0.000110719
	+16600 3.97713 0.00126684
	+16700 3.14121 0.00514847
	+16800 3.89734 0.00144826
	+16900 8.57281 5.68649e-07
	+17000 6.271 2.70196e-05
	+17100 8.20077 1.06138e-06
	+17200 5.53727 9.25091e-05
	+17300 3.04965 0.00600318
	+17400 2.72165 0.0104068
	+17500 3.13243 0.00522489
	+17600 4.84936 0.000293304
	+17700 2.35101 0.0193787
	+17800 -0.203083 1.40586
	+17900 3.64758 0.00220189
	+18000 4.48711 0.000538531
	+18100 3.93936 0.00134972
	+18200 5.04687 0.00021059
	+18300 6.50516 1.82429e-05
	+18400 7.19948 5.69241e-06
	+18500 2.40498 0.0177015
	+18600 5.4195 0.000112715
	+18700 2.38391 0.0183384
	+18800 4.65108 0.000409035
	+18900 4.26596 0.000780399
	+19000 4.04016 0.00113974
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	+475000 2.32974 0.0200827
	+475100 3.96521 0.00129243
	+475200 4.59733 0.000447632
	+475300 3.56752 0.00251835
	+475400 4.47019 0.000554041
	+475500 1.05115 0.171496
	+475600 4.62269 0.000428984
	+475700 6.55229 1.68562e-05
	+475800 7.11071 6.60633e-06
	+475900 3.93976 0.00134879
	+476000 6.08517 3.69019e-05
	+476100 5.9787 4.41175e-05
	+476200 2.83331 0.00862944
	+476300 6.9758 8.28403e-06
	+476400 2.4508 0.0163919
	+476500 4.1052 0.00102194
	+476600 3.383 0.00343195
	+476700 4.05286 0.00111571
	+476800 4.73173 0.000357279
	+476900 7.31231 4.71081e-06
	+477000 3.43891 0.00312471
	+477100 4.2533 0.000797148
	+477200 6.57349 1.62673e-05
	+477300 6.1433 3.34736e-05
	+477400 6.46553 1.9497e-05
	+477500 3.32443 0.00378623
	+477600 6.48283 1.89392e-05
	+477700 4.4315 0.000591181
	+477800 3.7561 0.00183543
	+477900 4.97545 0.000237391
	+478000 2.97145 0.00684453
	+478100 0.562217 0.389434
	+478200 1.09547 0.159208
	+478300 6.53736 1.72838e-05
	+478400 2.82863 0.00869745
	+478500 4.09242 0.00104408
	+478600 3.32939 0.00375484
	+478700 8.45474 6.93196e-07
	+478800 6.68456 1.35023e-05
	+478900 1.40411 0.0948695
	+479000 7.91216 1.72232e-06
	+479100 2.36923 0.0187956
	+479200 3.8069 0.00168552
	+479300 6.64839 1.43467e-05
	+479400 2.46258 0.0160712
	+479500 5.49467 9.93628e-05
	+479600 3.26169 0.00420641
	+479700 4.40824 0.00061471
	+479800 3.6957 0.00203115
	+479900 5.25362 0.000148876
	+480000 4.7554 0.000343374
	+480100 7.34997 4.42245e-06
	+480200 3.98287 0.00125471
	+480300 2.88641 0.00789394
	+480400 3.29375 0.00398616
	+480500 3.9975 0.00122429
	+480600 5.29036 0.000139978
	+480700 7.18503 5.83202e-06
	+480800 5.39539 0.000117367
	+480900 5.87459 5.25358e-05
	+481000 5.09317 0.000194854
	+481100 0.305697 0.598832
	+481200 4.49079 0.000535219
	+481300 5.4518 0.000106771
	+481400 3.18187 0.00480903
	+481500 2.61593 0.0124261
	+481600 6.21821 2.95213e-05
	+481700 6.09115 3.65339e-05
	+481800 5.67089 7.39349e-05
	+481900 -0.802916 3.84513
	+482000 6.31994 2.48901e-05
	+482100 5.52637 9.42174e-05
	+482200 3.48817 0.00287687
	+482300 3.53832 0.00264478
	+482400 7.48188 3.54461e-06
	+482500 4.46885 0.000555279
	+482600 -0.0715994 1.12761
	+482700 3.16637 0.00493572
	+482800 2.91941 0.00746884
	+482900 4.06184 0.00109904
	+483000 3.57308 0.002495
	+483100 9.48263 1.2361e-07
	+483200 5.92899 4.79541e-05
	+483300 1.44406 0.0887212
	+483400 0.608657 0.360249
	+483500 3.96286 0.00129753
	+483600 2.10639 0.0292097
	+483700 7.26429 5.10603e-06
	+483800 4.63501 0.000420214
	+483900 4.02494 0.00116923
	+484000 -0.0696794 1.12398
	+484100 3.85271 0.00156086
	+484200 3.78268 0.00175542
	+484300 5.33021 0.000130926
	+484400 5.37263 0.000121934
	+484500 5.67332 7.36339e-05
	+484600 3.58469 0.00244688
	+484700 6.93681 8.84389e-06
	+484800 4.98921 0.000231975
	+484900 5.44078 0.000108763
	+485000 6.30426 2.55534e-05
	+485100 5.29886 0.000137995
	+485200 6.95117 8.63347e-06
	+485300 4.80466 0.000316144
	+485400 6.8116 1.09108e-05
	+485500 7.54424 3.19259e-06
	+485600 6.43789 2.04219e-05
	+485700 3.05369 0.00596265
	+485800 7.76282 2.21264e-06
	+485900 3.21175 0.00457391
	+486000 3.45795 0.00302649
	+486100 4.86738 0.00028457
	+486200 1.50137 0.0805897
	+486300 4.01194 0.00119499
	+486400 1.06591 0.167303
	+486500 5.85367 5.4412e-05
	+486600 3.57279 0.00249622
	+486700 3.49357 0.00285097
	+486800 4.13462 0.000972731
	+486900 2.56035 0.0136404
	+487000 4.10295 0.00102581
	+487100 6.96297 8.46426e-06
	+487200 3.16672 0.00493281
	+487300 2.94709 0.00713006
	+487400 5.39089 0.000118257
	+487500 5.32275 0.000132575
	+487600 4.84312 0.000296391
	+487700 4.37342 0.000651677
	+487800 5.89389 5.08625e-05
	+487900 2.08773 0.0301386
	+488000 6.18586 3.11672e-05
	+488100 3.52225 0.00271703
	+488200 2.38609 0.0182713
	+488300 4.05026 0.0011206
	+488400 1.86476 0.0438075
	+488500 5.25016 0.000149741
	+488600 0.850148 0.24026
	+488700 4.82104 0.000307571
	+488800 4.1208 0.000995557
	+488900 3.62897 0.0022717
	+489000 5.5246 9.44962e-05
	+489100 4.71418 0.000367958
	+489200 3.68091 0.00208217
	+489300 3.21641 0.00453836
	+489400 6.90257 9.36681e-06
	+489500 4.977 0.000236774
	+489600 7.88819 1.793e-06
	+489700 3.0972 0.00554297
	+489800 4.12661 0.000985899
	+489900 7.0565 7.23521e-06
	+490000 -0.212247 1.42764
	+490100 2.14702 0.0272853
	+490200 4.2632 0.000784014
	+490300 4.20924 0.000858298
	+490400 6.80912 1.09563e-05
	+490500 4.73255 0.000356792
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	+490700 4.39745 0.000625929
	+490800 1.37386 0.0998087
	+490900 3.55218 0.00258401
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	+491200 4.06298 0.00109694
	+491300 6.01943 4.12042e-05
	+491400 0.870533 0.232183
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	+491600 4.83328 0.000301322
	+491700 1.28939 0.115
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	+492000 4.3264 0.000705163
	+492100 6.65547 1.41775e-05
	+492200 6.48022 1.90225e-05
	+492300 4.81685 0.000309743
	+492400 6.00771 4.20223e-05
	+492500 7.14515 6.23547e-06
	+492600 3.24667 0.00431375
	+492700 2.12798 0.0281708
	+492800 1.97628 0.0363336
	+492900 -0.045984 1.08019
	+493000 3.43342 0.00315361
	+493100 2.75832 0.009786
	+493200 2.87362 0.00806513
	+493300 5.20291 0.000162092
	+493400 5.26318 0.000146506
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	+493700 6.90011 9.40553e-06
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	+499400 3.73508 0.00190132
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	diff --git a/examples/USER/fep/CH4-CF4/bar10/in.bar10.lmp b/examples/USER/fep/CH4-CF4/bar10/in.bar10.lmp
	new file mode 100644
	index 000000000..c00a838c4
	--- /dev/null
	+++ b/examples/USER/fep/CH4-CF4/bar10/in.bar10.lmp
	@@ -0,0 +1,89 @@
	+# created by fftool
	+
	+units real
	+boundary p p p
	+
	+atom_style full
	+bond_style harmonic
	+angle_style harmonic
	+special_bonds lj/coul 0.0 0.0 0.5
	+
	+read_data data.1.lmp
	+# read_restart restart.*.lmp
	+# reset_timestep 0
	+
	+pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
	+pair_modify tail yes
	+kspace_style pppm 1.0e-4
	+
	+pair_coeff 1 1 none # CF-C CF-C
	+pair_coeff 1 2 none # CF-C HD-
	+pair_coeff 1 3 none # CF-C F-D
	+pair_coeff 1 4 lj/cut/coul/long 0.0000 1.8708 # CF-C Hw
	+pair_coeff 1 5 lj/cut/coul/long 0.1013 3.3286 # CF-C Ow
	+pair_coeff 2 2 none # HD- HD-
	+pair_coeff 2 3 none # HD- F-D
	+pair_coeff 2 4 lj/cut/coul/long/soft 0.0000 1.5811 0.0 # HD- Hw
	+pair_coeff 2 5 lj/cut/coul/long/soft 0.0683 2.8131 0.0 # HD- Ow
	+pair_coeff 3 3 none # F-D F-D
	+pair_coeff 3 4 lj/cut/coul/long/soft 0.0000 1.7176 1.0 # F-D Hw
	+pair_coeff 3 5 lj/cut/coul/long/soft 0.0908 3.0559 1.0 # F-D Ow
	+pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
	+pair_coeff 4 5 lj/cut/coul/long 0.0000 1.7792 # Hw Ow
	+pair_coeff 5 5 lj/cut/coul/long 0.1554 3.1655 # Ow Ow
	+
	+variable nsteps equal 500000
	+variable nprint equal ${nsteps}/500
	+variable ndump equal ${nsteps}/100
	+# variable nrestart equal ${nsteps}/10
	+
	+variable temp equal 300.0
	+variable press equal 1.0
	+
	+neighbor 2.0 bin
	+
	+timestep 2.0
	+
	+velocity all create ${temp} 12345
	+
	+thermo_style multi
	+thermo ${nprint}
	+
	+fix fSHAKE all shake 0.0001 20 ${nprint} b 3 a 4
	+
	+fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
	+
	+run 200000
	+reset_timestep 0
	+
	+variable dlambda equal 1.0
	+variable minusdl equal -1.0
	+variable dqC equal -0.24v_dlambda+0.48(1.0-v_dlambda)
	+variable dqH equal 0.06*v_dlambda
	+variable dqF equal -0.12*(1.0-v_dlambda)
	+
	+compute cFEP all fep ${temp} &
	+ pair lj/cut/coul/long/soft lambda 2 4*5 v_dlambda &
	+ pair lj/cut/coul/long/soft lambda 3 4*5 v_minusdl &
	+ atom charge 1 v_dqC &
	+ atom charge 2 v_dqH &
	+ atom charge 3 v_dqF
	+
	+fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar10.lmp
	+
	+
	+# compute cRDF all rdf 100 1 1
	+# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
	+
	+# compute cMSD all msd
	+# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+
	+dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	+dump_modify dCONF element C H F H O
	+
	+# restart ${nrestart} restart.*.lmp
	+
	+run ${nsteps}
	+
	+# write_restart restart.*.lmp
	+write_data data.*.lmp
	diff --git a/examples/USER/fep/CH4-CF4/bar10/log.lammps b/examples/USER/fep/CH4-CF4/bar10/log.lammps
	new file mode 100644
	index 000000000..b3f7a23d1
	--- /dev/null
	+++ b/examples/USER/fep/CH4-CF4/bar10/log.lammps
	@@ -0,0 +1,6514 @@
	+LAMMPS (11 Nov 2013)
	+# created by fftool
	+
	+units real
	+boundary p p p
	+
	+atom_style full
	+bond_style harmonic
	+angle_style harmonic
	+special_bonds lj/coul 0.0 0.0 0.5
	+
	+read_data data.1.lmp
	+ 1 = max bonds/atom
	+ 28 = max angles/atom
	+ orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
	+ 2 by 2 by 2 MPI processor grid
	+ 1089 atoms
	+ 728 bonds
	+ 388 angles
	+ 8 = max # of 1-2 neighbors
	+ 7 = max # of 1-3 neighbors
	+ 7 = max # of 1-4 neighbors
	+ 8 = 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 yes
	+kspace_style pppm 1.0e-4
	+
	+pair_coeff 1 1 none # CF-C CF-C
	+pair_coeff 1 2 none # CF-C HD-
	+pair_coeff 1 3 none # CF-C F-D
	+pair_coeff 1 4 lj/cut/coul/long 0.0000 1.8708 # CF-C Hw
	+pair_coeff 1 5 lj/cut/coul/long 0.1013 3.3286 # CF-C Ow
	+pair_coeff 2 2 none # HD- HD-
	+pair_coeff 2 3 none # HD- F-D
	+pair_coeff 2 4 lj/cut/coul/long/soft 0.0000 1.5811 0.0 # HD- Hw
	+pair_coeff 2 5 lj/cut/coul/long/soft 0.0683 2.8131 0.0 # HD- Ow
	+pair_coeff 3 3 none # F-D F-D
	+pair_coeff 3 4 lj/cut/coul/long/soft 0.0000 1.7176 1.0 # F-D Hw
	+pair_coeff 3 5 lj/cut/coul/long/soft 0.0908 3.0559 1.0 # F-D Ow
	+pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
	+pair_coeff 4 5 lj/cut/coul/long 0.0000 1.7792 # Hw Ow
	+pair_coeff 5 5 lj/cut/coul/long 0.1554 3.1655 # Ow Ow
	+
	+variable nsteps equal 500000
	+variable nprint equal ${nsteps}/500
	+variable nprint equal 500000/500
	+variable ndump equal ${nsteps}/100
	+variable ndump equal 500000/100
	+# variable nrestart equal ${nsteps}/10
	+
	+variable temp equal 300.0
	+variable press equal 1.0
	+
	+neighbor 2.0 bin
	+
	+timestep 2.0
	+
	+velocity all create ${temp} 12345
	+velocity all create 300 12345
	+
	+thermo_style multi
	+thermo ${nprint}
	+thermo 1000
	+
	+fix fSHAKE all shake 0.0001 20 ${nprint} b 3 a 4
	+fix fSHAKE all shake 0.0001 20 1000 b 3 a 4
	+ 0 = # of size 2 clusters
	+ 0 = # of size 3 clusters
	+ 0 = # 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 200000
	+PPPM initialization ...
	+ G vector (1/distance) = 0.270213
	+ grid = 15 15 15
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0169198
	+ estimated relative force accuracy = 5.09535e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 2744 512
	+SHAKE stats (type/ave/delta) on step 0
	+ 3 1 1.80042e-05
	+ 4 109.47 0.00132295
	+Memory usage per processor = 9.96558 Mbytes
	+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	+TotEng = 781.8892 KinEng = 972.9364 Temp = 448.3516
	+PotEng = -191.0472 E_bond = 0.0000 E_angle = 0.1880
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -201.6450
	+E_coul = 19444.9028 E_long = -19434.4930 Press = 1337.1091
	+Volume = 19438.0383
	+SHAKE stats (type/ave/delta) on step 1000
	+ 3 0.999979 4.83943e-06
	+ 4 109.47 0.000411401
	+---------------- Step 1000 ----- CPU = 2.7195 (sec) ----------------
	+TotEng = -3359.2977 KinEng = 634.3690 Temp = 292.3320
	+PotEng = -3993.6667 E_bond = 0.1676 E_angle = 0.4776
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.3729
	+E_coul = 14907.3367 E_long = -19660.0215 Press = -194.8956
	+Volume = 11599.5087
	+SHAKE stats (type/ave/delta) on step 2000
	+ 3 1.00001 4.78855e-06
	+ 4 109.47 0.000611646
	+---------------- Step 2000 ----- CPU = 5.6957 (sec) ----------------
	+TotEng = -3312.3245 KinEng = 660.9496 Temp = 304.5809
	+PotEng = -3973.2741 E_bond = 0.4488 E_angle = 2.7397
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8672
	+E_coul = 14919.7742 E_long = -19659.1039 Press = 515.4112
	+Volume = 10911.7879
	+SHAKE stats (type/ave/delta) on step 3000
	+ 3 1.00008 4.95417e-06
	+ 4 109.47 0.00052802
	+---------------- Step 3000 ----- CPU = 8.7564 (sec) ----------------
	+TotEng = -3322.2583 KinEng = 673.6406 Temp = 310.4292
	+PotEng = -3995.8990 E_bond = 0.9807 E_angle = 3.6333
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.7398
	+E_coul = 14919.4990 E_long = -19658.7518 Press = -160.0809
	+Volume = 10904.8340
	+SHAKE stats (type/ave/delta) on step 4000
	+ 3 1.00001 3.90545e-06
	+ 4 109.47 0.000358856
	+---------------- Step 4000 ----- CPU = 11.8341 (sec) ----------------
	+TotEng = -3360.9800 KinEng = 656.2075 Temp = 302.3956
	+PotEng = -4017.1875 E_bond = 0.7205 E_angle = 2.6968
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.5175
	+E_coul = 14926.8384 E_long = -19658.9606 Press = -1217.1243
	+Volume = 11085.0642
	+SHAKE stats (type/ave/delta) on step 5000
	+ 3 0.999981 6.14132e-06
	+ 4 109.47 0.000584569
	+---------------- Step 5000 ----- CPU = 14.9218 (sec) ----------------
	+TotEng = -3374.0008 KinEng = 628.4450 Temp = 289.6020
	+PotEng = -4002.4457 E_bond = 0.7254 E_angle = 0.8758
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 825.9974
	+E_coul = 14829.3481 E_long = -19659.3925 Press = 1468.1582
	+Volume = 10910.6480
	+SHAKE stats (type/ave/delta) on step 6000
	+ 3 0.999989 1.24549e-05
	+ 4 109.47 0.000996146
	+---------------- Step 6000 ----- CPU = 17.9880 (sec) ----------------
	+TotEng = -3354.0121 KinEng = 643.3572 Temp = 296.4739
	+PotEng = -3997.3693 E_bond = 0.3639 E_angle = 1.2765
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2186
	+E_coul = 14920.9515 E_long = -19658.1798 Press = -192.8495
	+Volume = 10924.6964
	+SHAKE stats (type/ave/delta) on step 7000
	+ 3 1 5.61872e-06
	+ 4 109.47 0.000519908
	+---------------- Step 7000 ----- CPU = 21.0901 (sec) ----------------
	+TotEng = -3375.4753 KinEng = 643.9825 Temp = 296.7621
	+PotEng = -4019.4578 E_bond = 0.4190 E_angle = 2.2450
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1543
	+E_coul = 14892.2435 E_long = -19657.5196 Press = -434.1756
	+Volume = 10996.9982
	+SHAKE stats (type/ave/delta) on step 8000
	+ 3 1.00001 6.27828e-06
	+ 4 109.47 0.000656362
	+---------------- Step 8000 ----- CPU = 24.1788 (sec) ----------------
	+TotEng = -3411.6728 KinEng = 664.3406 Temp = 306.1435
	+PotEng = -4076.0134 E_bond = 0.1564 E_angle = 1.4055
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.6333
	+E_coul = 14787.1409 E_long = -19660.3494 Press = 749.9074
	+Volume = 10717.8647
	+SHAKE stats (type/ave/delta) on step 9000
	+ 3 0.999989 4.14681e-06
	+ 4 109.47 0.000396333
	+---------------- Step 9000 ----- CPU = 27.3185 (sec) ----------------
	+TotEng = -3405.9333 KinEng = 661.9407 Temp = 305.0376
	+PotEng = -4067.8740 E_bond = 0.4537 E_angle = 2.1224
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.5471
	+E_coul = 14819.5914 E_long = -19659.5887 Press = 416.2354
	+Volume = 10636.7096
	+SHAKE stats (type/ave/delta) on step 10000
	+ 3 0.999977 1.24804e-05
	+ 4 109.47 0.00172237
	+---------------- Step 10000 ----- CPU = 30.4208 (sec) ----------------
	+TotEng = -3369.7978 KinEng = 643.8602 Temp = 296.7057
	+PotEng = -4013.6580 E_bond = 0.7087 E_angle = 0.7189
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.3908
	+E_coul = 14846.5287 E_long = -19659.0051 Press = 1186.7676
	+Volume = 10743.0165
	+SHAKE stats (type/ave/delta) on step 11000
	+ 3 0.99991 5.13078e-06
	+ 4 109.47 0.000419065
	+---------------- Step 11000 ----- CPU = 33.5270 (sec) ----------------
	+TotEng = -3354.8445 KinEng = 653.1016 Temp = 300.9644
	+PotEng = -4007.9461 E_bond = 0.4789 E_angle = 1.5895
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0392
	+E_coul = 14897.6793 E_long = -19660.7331 Press = 248.2972
	+Volume = 10778.4171
	+SHAKE stats (type/ave/delta) on step 12000
	+ 3 0.999909 4.34885e-06
	+ 4 109.47 0.000388002
	+---------------- Step 12000 ----- CPU = 36.4861 (sec) ----------------
	+TotEng = -3376.4589 KinEng = 660.1333 Temp = 304.2047
	+PotEng = -4036.5922 E_bond = 0.1755 E_angle = 3.2604
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1745
	+E_coul = 14897.2442 E_long = -19658.4468 Press = -688.8358
	+Volume = 10730.8393
	+SHAKE stats (type/ave/delta) on step 13000
	+ 3 0.999954 5.84195e-06
	+ 4 109.47 0.000605231
	+---------------- Step 13000 ----- CPU = 39.4102 (sec) ----------------
	+TotEng = -3481.7363 KinEng = 625.6259 Temp = 288.3029
	+PotEng = -4107.3622 E_bond = 0.9081 E_angle = 1.3961
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 813.3711
	+E_coul = 14738.6114 E_long = -19661.6489 Press = 814.2649
	+Volume = 10689.2075
	+SHAKE stats (type/ave/delta) on step 14000
	+ 3 1.00011 6.53891e-06
	+ 4 109.47 0.000633106
	+---------------- Step 14000 ----- CPU = 42.3196 (sec) ----------------
	+TotEng = -3392.1222 KinEng = 632.4190 Temp = 291.4333
	+PotEng = -4024.5412 E_bond = 0.6810 E_angle = 2.1256
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4853
	+E_coul = 14890.9763 E_long = -19658.8094 Press = -470.6538
	+Volume = 11003.4069
	+SHAKE stats (type/ave/delta) on step 15000
	+ 3 1.00005 1.00133e-05
	+ 4 109.47 0.000728749
	+---------------- Step 15000 ----- CPU = 45.1702 (sec) ----------------
	+TotEng = -3359.0639 KinEng = 657.7848 Temp = 303.1225
	+PotEng = -4016.8487 E_bond = 0.4738 E_angle = 0.9952
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.1998
	+E_coul = 14861.9066 E_long = -19661.4241 Press = 509.2130
	+Volume = 10993.0681
	+SHAKE stats (type/ave/delta) on step 16000
	+ 3 0.999949 7.59169e-06
	+ 4 109.47 0.000591131
	+---------------- Step 16000 ----- CPU = 48.1019 (sec) ----------------
	+TotEng = -3385.3242 KinEng = 663.6198 Temp = 305.8114
	+PotEng = -4048.9440 E_bond = 1.3479 E_angle = 1.5583
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.2929
	+E_coul = 14831.2636 E_long = -19659.4068 Press = 309.2336
	+Volume = 10754.2707
	+SHAKE stats (type/ave/delta) on step 17000
	+ 3 0.999951 7.44119e-06
	+ 4 109.47 0.000803376
	+---------------- Step 17000 ----- CPU = 50.8940 (sec) ----------------
	+TotEng = -3369.3847 KinEng = 671.1181 Temp = 309.2668
	+PotEng = -4040.5029 E_bond = 0.2251 E_angle = 0.8086
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.9414
	+E_coul = 14817.0096 E_long = -19659.4875 Press = 752.6288
	+Volume = 10871.7853
	+SHAKE stats (type/ave/delta) on step 18000
	+ 3 0.999952 5.52828e-06
	+ 4 109.47 0.00048863
	+---------------- Step 18000 ----- CPU = 53.7277 (sec) ----------------
	+TotEng = -3423.0823 KinEng = 615.0580 Temp = 283.4330
	+PotEng = -4038.1403 E_bond = 0.6003 E_angle = 2.6786
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.0892
	+E_coul = 14830.5545 E_long = -19660.0629 Press = 663.2937
	+Volume = 10693.0531
	+SHAKE stats (type/ave/delta) on step 19000
	+ 3 0.999997 4.13588e-06
	+ 4 109.47 0.000372481
	+---------------- Step 19000 ----- CPU = 56.5586 (sec) ----------------
	+TotEng = -3422.5265 KinEng = 630.2551 Temp = 290.4362
	+PotEng = -4052.7816 E_bond = 0.7537 E_angle = 2.3380
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5172
	+E_coul = 14859.2657 E_long = -19660.6563 Press = -474.5220
	+Volume = 10913.3813
	+SHAKE stats (type/ave/delta) on step 20000
	+ 3 0.999948 1.20785e-05
	+ 4 109.47 0.00111824
	+---------------- Step 20000 ----- CPU = 59.4477 (sec) ----------------
	+TotEng = -3353.2953 KinEng = 640.2041 Temp = 295.0209
	+PotEng = -3993.4993 E_bond = 0.5057 E_angle = 1.6210
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.5263
	+E_coul = 14880.5457 E_long = -19660.6980 Press = 1211.8807
	+Volume = 10639.9454
	+SHAKE stats (type/ave/delta) on step 21000
	+ 3 0.999941 1.14491e-05
	+ 4 109.47 0.00142588
	+---------------- Step 21000 ----- CPU = 62.2977 (sec) ----------------
	+TotEng = -3362.5395 KinEng = 655.1027 Temp = 301.8865
	+PotEng = -4017.6423 E_bond = 0.2962 E_angle = 1.3401
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.3295
	+E_coul = 14935.1395 E_long = -19656.7475 Press = -1028.4481
	+Volume = 10978.1874
	+SHAKE stats (type/ave/delta) on step 22000
	+ 3 1.00001 5.21217e-06
	+ 4 109.47 0.000452261
	+---------------- Step 22000 ----- CPU = 65.4058 (sec) ----------------
	+TotEng = -3434.5652 KinEng = 617.7938 Temp = 284.6937
	+PotEng = -4052.3590 E_bond = 0.3110 E_angle = 1.1585
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.3362
	+E_coul = 14817.5206 E_long = -19659.6852 Press = 889.2786
	+Volume = 10677.5120
	+SHAKE stats (type/ave/delta) on step 23000
	+ 3 1.0001 4.16178e-06
	+ 4 109.47 0.000351314
	+---------------- Step 23000 ----- CPU = 68.2484 (sec) ----------------
	+TotEng = -3397.5448 KinEng = 626.1480 Temp = 288.5435
	+PotEng = -4023.6928 E_bond = 1.2374 E_angle = 1.1930
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5580
	+E_coul = 14881.0880 E_long = -19659.7692 Press = -276.1409
	+Volume = 11036.5325
	+SHAKE stats (type/ave/delta) on step 24000
	+ 3 0.99993 8.30405e-06
	+ 4 109.47 0.000861133
	+---------------- Step 24000 ----- CPU = 71.0297 (sec) ----------------
	+TotEng = -3373.3279 KinEng = 653.6321 Temp = 301.2088
	+PotEng = -4026.9600 E_bond = 0.2053 E_angle = 1.3598
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6409
	+E_coul = 14858.1373 E_long = -19660.3033 Press = 424.2772
	+Volume = 10807.5005
	+SHAKE stats (type/ave/delta) on step 25000
	+ 3 0.999845 8.19297e-06
	+ 4 109.47 0.000584404
	+---------------- Step 25000 ----- CPU = 73.8280 (sec) ----------------
	+TotEng = -3362.2883 KinEng = 644.7650 Temp = 297.1227
	+PotEng = -4007.0533 E_bond = 0.7695 E_angle = 1.3129
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5274
	+E_coul = 14866.5024 E_long = -19658.1655 Press = 807.6837
	+Volume = 10754.3122
	+SHAKE stats (type/ave/delta) on step 26000
	+ 3 1.00007 6.04409e-06
	+ 4 109.47 0.000592977
	+---------------- Step 26000 ----- CPU = 76.6580 (sec) ----------------
	+TotEng = -3371.1543 KinEng = 674.7966 Temp = 310.9619
	+PotEng = -4045.9509 E_bond = 0.3226 E_angle = 1.6138
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.8841
	+E_coul = 14814.8336 E_long = -19661.6050 Press = 512.3227
	+Volume = 10994.8851
	+SHAKE stats (type/ave/delta) on step 27000
	+ 3 1.00008 6.22107e-06
	+ 4 109.47 0.000661663
	+---------------- Step 27000 ----- CPU = 79.5069 (sec) ----------------
	+TotEng = -3398.5149 KinEng = 646.2592 Temp = 297.8112
	+PotEng = -4044.7742 E_bond = 0.3819 E_angle = 1.7328
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.0040
	+E_coul = 14837.3870 E_long = -19660.2799 Press = 219.7852
	+Volume = 10951.5101
	+SHAKE stats (type/ave/delta) on step 28000
	+ 3 1.00009 3.94865e-06
	+ 4 109.47 0.000357914
	+---------------- Step 28000 ----- CPU = 82.2648 (sec) ----------------
	+TotEng = -3425.1194 KinEng = 611.2416 Temp = 281.6743
	+PotEng = -4036.3611 E_bond = 0.5143 E_angle = 0.7171
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6345
	+E_coul = 14854.7733 E_long = -19659.0003 Press = -221.8344
	+Volume = 11018.7544
	+SHAKE stats (type/ave/delta) on step 29000
	+ 3 1.00007 8.10453e-06
	+ 4 109.47 0.000608193
	+---------------- Step 29000 ----- CPU = 85.0833 (sec) ----------------
	+TotEng = -3400.6239 KinEng = 655.8518 Temp = 302.2317
	+PotEng = -4056.4757 E_bond = 0.5041 E_angle = 1.6246
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.0605
	+E_coul = 14794.8521 E_long = -19660.5170 Press = 889.9564
	+Volume = 10842.1129
	+SHAKE stats (type/ave/delta) on step 30000
	+ 3 0.999998 9.93424e-06
	+ 4 109.47 0.000938692
	+---------------- Step 30000 ----- CPU = 87.9310 (sec) ----------------
	+TotEng = -3323.4643 KinEng = 703.3099 Temp = 324.1015
	+PotEng = -4026.7742 E_bond = 0.2571 E_angle = 2.1462
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5408
	+E_coul = 14880.0502 E_long = -19660.7686 Press = -170.0988
	+Volume = 11013.4239
	+SHAKE stats (type/ave/delta) on step 31000
	+ 3 0.999947 5.94319e-06
	+ 4 109.47 0.000520845
	+---------------- Step 31000 ----- CPU = 90.7144 (sec) ----------------
	+TotEng = -3322.2049 KinEng = 669.9728 Temp = 308.7390
	+PotEng = -3992.1777 E_bond = 0.9276 E_angle = 2.4041
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.8530
	+E_coul = 14949.4230 E_long = -19661.7854 Press = -425.7708
	+Volume = 10913.0815
	+SHAKE stats (type/ave/delta) on step 32000
	+ 3 0.99999 7.76178e-06
	+ 4 109.47 0.000606371
	+---------------- Step 32000 ----- CPU = 93.6085 (sec) ----------------
	+TotEng = -3337.5915 KinEng = 670.1502 Temp = 308.8207
	+PotEng = -4007.7417 E_bond = 0.3445 E_angle = 2.0300
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.3868
	+E_coul = 14837.7561 E_long = -19659.2592 Press = 1452.2443
	+Volume = 10701.4652
	+SHAKE stats (type/ave/delta) on step 33000
	+ 3 1.00001 7.49351e-06
	+ 4 109.47 0.0004893
	+---------------- Step 33000 ----- CPU = 96.5253 (sec) ----------------
	+TotEng = -3400.6586 KinEng = 636.0462 Temp = 293.1048
	+PotEng = -4036.7048 E_bond = 0.4366 E_angle = 1.7540
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.7182
	+E_coul = 14832.3071 E_long = -19659.9208 Press = 697.7765
	+Volume = 10774.5456
	+SHAKE stats (type/ave/delta) on step 34000
	+ 3 1.00004 4.51531e-06
	+ 4 109.47 0.00040154
	+---------------- Step 34000 ----- CPU = 99.3757 (sec) ----------------
	+TotEng = -3359.4090 KinEng = 651.5619 Temp = 300.2548
	+PotEng = -4010.9709 E_bond = 0.3152 E_angle = 0.9794
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3133
	+E_coul = 14895.1150 E_long = -19658.6938 Press = 52.4465
	+Volume = 10915.2432
	+SHAKE stats (type/ave/delta) on step 35000
	+ 3 0.999984 3.78364e-06
	+ 4 109.47 0.00041851
	+---------------- Step 35000 ----- CPU = 102.2506 (sec) ----------------
	+TotEng = -3337.2684 KinEng = 630.6561 Temp = 290.6209
	+PotEng = -3967.9245 E_bond = 0.7866 E_angle = 1.2213
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9424
	+E_coul = 14956.0287 E_long = -19657.9035 Press = 81.2301
	+Volume = 10884.8696
	+SHAKE stats (type/ave/delta) on step 36000
	+ 3 0.999907 4.16486e-06
	+ 4 109.47 0.000398898
	+---------------- Step 36000 ----- CPU = 105.1085 (sec) ----------------
	+TotEng = -3342.4412 KinEng = 639.4587 Temp = 294.6774
	+PotEng = -3981.9000 E_bond = 0.3280 E_angle = 3.2007
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0656
	+E_coul = 14896.1101 E_long = -19660.6044 Press = 871.4926
	+Volume = 10919.9723
	+SHAKE stats (type/ave/delta) on step 37000
	+ 3 0.999983 5.03881e-06
	+ 4 109.47 0.000394827
	+---------------- Step 37000 ----- CPU = 107.9378 (sec) ----------------
	+TotEng = -3361.7845 KinEng = 670.8622 Temp = 309.1489
	+PotEng = -4032.6467 E_bond = 1.0375 E_angle = 2.0017
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3867
	+E_coul = 14881.6607 E_long = -19661.7332 Press = -721.0391
	+Volume = 11140.3764
	+SHAKE stats (type/ave/delta) on step 38000
	+ 3 0.999954 5.05193e-06
	+ 4 109.47 0.000410461
	+---------------- Step 38000 ----- CPU = 110.6870 (sec) ----------------
	+TotEng = -3337.6913 KinEng = 675.8157 Temp = 311.4315
	+PotEng = -4013.5070 E_bond = 0.9755 E_angle = 2.1477
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.6563
	+E_coul = 14944.8885 E_long = -19659.1750 Press = -1109.1962
	+Volume = 10921.4476
	+SHAKE stats (type/ave/delta) on step 39000
	+ 3 0.99991 7.47234e-06
	+ 4 109.47 0.00072721
	+---------------- Step 39000 ----- CPU = 113.4488 (sec) ----------------
	+TotEng = -3324.3779 KinEng = 680.2567 Temp = 313.4780
	+PotEng = -4004.6345 E_bond = 1.5234 E_angle = 2.4048
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.2387
	+E_coul = 14938.2764 E_long = -19658.0778 Press = -1251.2159
	+Volume = 11191.6481
	+SHAKE stats (type/ave/delta) on step 40000
	+ 3 1.00007 4.46699e-06
	+ 4 109.47 0.00035493
	+---------------- Step 40000 ----- CPU = 116.3045 (sec) ----------------
	+TotEng = -3363.1870 KinEng = 653.0672 Temp = 300.9485
	+PotEng = -4016.2542 E_bond = 0.1118 E_angle = 1.5752
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.6249
	+E_coul = 14945.1190 E_long = -19657.6852 Press = -560.5441
	+Volume = 10569.3516
	+SHAKE stats (type/ave/delta) on step 41000
	+ 3 0.999949 4.49193e-06
	+ 4 109.47 0.00046932
	+---------------- Step 41000 ----- CPU = 119.1277 (sec) ----------------
	+TotEng = -3306.4517 KinEng = 668.9605 Temp = 308.2725
	+PotEng = -3975.4122 E_bond = 0.6900 E_angle = 1.6981
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2640
	+E_coul = 14990.7196 E_long = -19658.7841 Press = -1198.0372
	+Volume = 11164.7116
	+SHAKE stats (type/ave/delta) on step 42000
	+ 3 1.00001 4.39386e-06
	+ 4 109.47 0.000364932
	+---------------- Step 42000 ----- CPU = 121.9373 (sec) ----------------
	+TotEng = -3291.0304 KinEng = 656.5310 Temp = 302.5447
	+PotEng = -3947.5615 E_bond = 0.4365 E_angle = 1.2744
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5238
	+E_coul = 14999.1410 E_long = -19656.9371 Press = -501.2819
	+Volume = 11070.0331
	+SHAKE stats (type/ave/delta) on step 43000
	+ 3 1.00004 8.144e-06
	+ 4 109.47 0.000779634
	+---------------- Step 43000 ----- CPU = 125.0166 (sec) ----------------
	+TotEng = -3364.6938 KinEng = 639.4989 Temp = 294.6959
	+PotEng = -4004.1926 E_bond = 0.4285 E_angle = 2.0634
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.9063
	+E_coul = 14949.3228 E_long = -19659.9136 Press = -908.5620
	+Volume = 10804.8433
	+SHAKE stats (type/ave/delta) on step 44000
	+ 3 1.00002 1.17891e-05
	+ 4 109.47 0.000981274
	+---------------- Step 44000 ----- CPU = 128.0491 (sec) ----------------
	+TotEng = -3438.7041 KinEng = 622.9269 Temp = 287.0592
	+PotEng = -4061.6310 E_bond = 0.5275 E_angle = 1.1095
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.1887
	+E_coul = 14890.9420 E_long = -19660.3986 Press = -1467.5688
	+Volume = 10885.1197
	+SHAKE stats (type/ave/delta) on step 45000
	+ 3 0.999873 6.29749e-06
	+ 4 109.47 0.000498729
	+---------------- Step 45000 ----- CPU = 131.0062 (sec) ----------------
	+TotEng = -3373.5691 KinEng = 658.5937 Temp = 303.4952
	+PotEng = -4032.1628 E_bond = 1.4180 E_angle = 2.1578
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.7775
	+E_coul = 14866.5601 E_long = -19661.0763 Press = -25.5456
	+Volume = 10999.7669
	+SHAKE stats (type/ave/delta) on step 46000
	+ 3 0.999887 6.2673e-06
	+ 4 109.47 0.00060117
	+---------------- Step 46000 ----- CPU = 133.9415 (sec) ----------------
	+TotEng = -3359.8013 KinEng = 667.9639 Temp = 307.8132
	+PotEng = -4027.7652 E_bond = 0.4093 E_angle = 2.2179
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.6538
	+E_coul = 14813.7689 E_long = -19662.8150 Press = 1158.6263
	+Volume = 10987.0753
	+SHAKE stats (type/ave/delta) on step 47000
	+ 3 0.999966 4.66609e-06
	+ 4 109.47 0.000414456
	+---------------- Step 47000 ----- CPU = 136.9584 (sec) ----------------
	+TotEng = -3342.9105 KinEng = 688.8106 Temp = 317.4199
	+PotEng = -4031.7211 E_bond = 0.6672 E_angle = 3.7576
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7436
	+E_coul = 14882.6193 E_long = -19661.5089 Press = -208.4763
	+Volume = 10887.8624
	+SHAKE stats (type/ave/delta) on step 48000
	+ 3 0.999989 1.00829e-05
	+ 4 109.47 0.000871578
	+---------------- Step 48000 ----- CPU = 139.9610 (sec) ----------------
	+TotEng = -3280.8137 KinEng = 707.2814 Temp = 325.9317
	+PotEng = -3988.0951 E_bond = 1.6529 E_angle = 1.8657
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2654
	+E_coul = 14898.9163 E_long = -19659.7954 Press = 558.4097
	+Volume = 10940.8318
	+SHAKE stats (type/ave/delta) on step 49000
	+ 3 1.00003 4.81556e-06
	+ 4 109.47 0.000370292
	+---------------- Step 49000 ----- CPU = 142.9154 (sec) ----------------
	+TotEng = -3382.4583 KinEng = 631.9869 Temp = 291.2342
	+PotEng = -4014.4453 E_bond = 0.3098 E_angle = 1.2192
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3744
	+E_coul = 14904.0709 E_long = -19660.4195 Press = 131.9175
	+Volume = 10619.4219
	+SHAKE stats (type/ave/delta) on step 50000
	+ 3 0.99996 1.25151e-05
	+ 4 109.47 0.000789316
	+---------------- Step 50000 ----- CPU = 145.9015 (sec) ----------------
	+TotEng = -3441.6855 KinEng = 625.8331 Temp = 288.3984
	+PotEng = -4067.5186 E_bond = 1.4503 E_angle = 1.4908
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.9529
	+E_coul = 14873.5944 E_long = -19660.0071 Press = -993.0299
	+Volume = 10831.1727
	+SHAKE stats (type/ave/delta) on step 51000
	+ 3 1.00001 5.86052e-06
	+ 4 109.47 0.00050326
	+---------------- Step 51000 ----- CPU = 148.9041 (sec) ----------------
	+TotEng = -3380.1463 KinEng = 653.5623 Temp = 301.1767
	+PotEng = -4033.7086 E_bond = 0.6761 E_angle = 1.8920
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4452
	+E_coul = 14876.4849 E_long = -19658.2068 Press = 156.4787
	+Volume = 10706.7584
	+SHAKE stats (type/ave/delta) on step 52000
	+ 3 1.00001 4.1115e-06
	+ 4 109.47 0.000382256
	+---------------- Step 52000 ----- CPU = 151.8867 (sec) ----------------
	+TotEng = -3385.5846 KinEng = 605.2242 Temp = 278.9013
	+PotEng = -3990.8088 E_bond = 1.3260 E_angle = 1.9637
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2823
	+E_coul = 14919.1425 E_long = -19659.5233 Press = 267.8424
	+Volume = 10873.3800
	+SHAKE stats (type/ave/delta) on step 53000
	+ 3 1.00001 5.48835e-06
	+ 4 109.47 0.000517629
	+---------------- Step 53000 ----- CPU = 155.0714 (sec) ----------------
	+TotEng = -3364.2294 KinEng = 651.2500 Temp = 300.1111
	+PotEng = -4015.4794 E_bond = 0.8212 E_angle = 1.1770
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3016
	+E_coul = 14908.9697 E_long = -19657.7490 Press = -451.9164
	+Volume = 11025.7417
	+SHAKE stats (type/ave/delta) on step 54000
	+ 3 1.00011 5.37927e-06
	+ 4 109.47 0.00065784
	+---------------- Step 54000 ----- CPU = 158.1101 (sec) ----------------
	+TotEng = -3316.8062 KinEng = 670.6581 Temp = 309.0548
	+PotEng = -3987.4643 E_bond = 0.7766 E_angle = 1.2703
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.1426
	+E_coul = 14923.7098 E_long = -19658.3635 Press = 67.9801
	+Volume = 10907.7324
	+SHAKE stats (type/ave/delta) on step 55000
	+ 3 1 9.16646e-06
	+ 4 109.47 0.000935481
	+---------------- Step 55000 ----- CPU = 161.1732 (sec) ----------------
	+TotEng = -3361.1262 KinEng = 664.9358 Temp = 306.4178
	+PotEng = -4026.0621 E_bond = 0.7876 E_angle = 1.0174
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0855
	+E_coul = 14853.8162 E_long = -19660.7687 Press = 437.1730
	+Volume = 10873.8017
	+SHAKE stats (type/ave/delta) on step 56000
	+ 3 0.999921 4.46687e-06
	+ 4 109.47 0.000336546
	+---------------- Step 56000 ----- CPU = 164.1976 (sec) ----------------
	+TotEng = -3334.5430 KinEng = 624.2192 Temp = 287.6547
	+PotEng = -3958.7623 E_bond = 0.8576 E_angle = 1.6442
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7985
	+E_coul = 14986.8446 E_long = -19659.9072 Press = -229.0653
	+Volume = 10881.8489
	+SHAKE stats (type/ave/delta) on step 57000
	+ 3 1.00011 1.03275e-05
	+ 4 109.47 0.000835473
	+---------------- Step 57000 ----- CPU = 167.2390 (sec) ----------------
	+TotEng = -3390.7280 KinEng = 650.8885 Temp = 299.9445
	+PotEng = -4041.6165 E_bond = 1.4652 E_angle = 1.8992
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0905
	+E_coul = 14885.0955 E_long = -19660.1669 Press = -166.0283
	+Volume = 10589.8249
	+SHAKE stats (type/ave/delta) on step 58000
	+ 3 1.00007 1.02884e-05
	+ 4 109.47 0.0010975
	+---------------- Step 58000 ----- CPU = 170.3894 (sec) ----------------
	+TotEng = -3337.4656 KinEng = 657.2951 Temp = 302.8968
	+PotEng = -3994.7607 E_bond = 0.3471 E_angle = 1.3346
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8820
	+E_coul = 14901.8163 E_long = -19660.1408 Press = -91.4504
	+Volume = 11140.1770
	+SHAKE stats (type/ave/delta) on step 59000
	+ 3 0.999941 9.6267e-06
	+ 4 109.47 0.00112976
	+---------------- Step 59000 ----- CPU = 173.4503 (sec) ----------------
	+TotEng = -3370.1232 KinEng = 659.8390 Temp = 304.0691
	+PotEng = -4029.9622 E_bond = 0.8438 E_angle = 1.3560
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.9209
	+E_coul = 14843.3799 E_long = -19660.4629 Press = 864.3597
	+Volume = 10681.7513
	+SHAKE stats (type/ave/delta) on step 60000
	+ 3 0.999926 4.63288e-06
	+ 4 109.47 0.000460512
	+---------------- Step 60000 ----- CPU = 176.5971 (sec) ----------------
	+TotEng = -3390.3305 KinEng = 642.5182 Temp = 296.0873
	+PotEng = -4032.8487 E_bond = 0.2577 E_angle = 1.4901
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.0456
	+E_coul = 14907.8151 E_long = -19656.4572 Press = -217.6336
	+Volume = 10564.7710
	+SHAKE stats (type/ave/delta) on step 61000
	+ 3 1.00001 5.58627e-06
	+ 4 109.47 0.000603801
	+---------------- Step 61000 ----- CPU = 179.7474 (sec) ----------------
	+TotEng = -3369.1902 KinEng = 668.5092 Temp = 308.0645
	+PotEng = -4037.6993 E_bond = 1.0182 E_angle = 3.0614
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.8993
	+E_coul = 14821.0602 E_long = -19662.7384 Press = 843.3558
	+Volume = 10791.4162
	+SHAKE stats (type/ave/delta) on step 62000
	+ 3 0.999931 4.03496e-06
	+ 4 109.47 0.000434928
	+---------------- Step 62000 ----- CPU = 182.8353 (sec) ----------------
	+TotEng = -3351.7228 KinEng = 634.6939 Temp = 292.4817
	+PotEng = -3986.4168 E_bond = 1.1030 E_angle = 3.2862
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8174
	+E_coul = 14901.7631 E_long = -19659.3864 Press = 301.3658
	+Volume = 10990.3014
	+SHAKE stats (type/ave/delta) on step 63000
	+ 3 0.999909 6.01263e-06
	+ 4 109.47 0.000764962
	+---------------- Step 63000 ----- CPU = 185.8061 (sec) ----------------
	+TotEng = -3367.2162 KinEng = 670.1258 Temp = 308.8095
	+PotEng = -4037.3420 E_bond = 1.5833 E_angle = 1.9585
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.3129
	+E_coul = 14912.3702 E_long = -19659.5669 Press = -998.1518
	+Volume = 10820.9797
	+SHAKE stats (type/ave/delta) on step 64000
	+ 3 0.999977 5.55224e-06
	+ 4 109.47 0.000547173
	+---------------- Step 64000 ----- CPU = 188.6703 (sec) ----------------
	+TotEng = -3292.6783 KinEng = 662.2727 Temp = 305.1906
	+PotEng = -3954.9510 E_bond = 1.1395 E_angle = 3.8814
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.1356
	+E_coul = 14907.2870 E_long = -19660.3944 Press = 1738.3671
	+Volume = 10718.2299
	+SHAKE stats (type/ave/delta) on step 65000
	+ 3 1.00006 5.48297e-06
	+ 4 109.47 0.000483875
	+---------------- Step 65000 ----- CPU = 191.6239 (sec) ----------------
	+TotEng = -3339.0803 KinEng = 677.6284 Temp = 312.2669
	+PotEng = -4016.7088 E_bond = 2.4890 E_angle = 2.4881
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.3601
	+E_coul = 14861.3550 E_long = -19659.4009 Press = 354.3678
	+Volume = 10900.0890
	+SHAKE stats (type/ave/delta) on step 66000
	+ 3 1.00005 4.7489e-06
	+ 4 109.47 0.000395266
	+---------------- Step 66000 ----- CPU = 194.5529 (sec) ----------------
	+TotEng = -3385.0828 KinEng = 655.9281 Temp = 302.2669
	+PotEng = -4041.0109 E_bond = 1.5511 E_angle = 2.1100
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.0098
	+E_coul = 14828.8434 E_long = -19659.5251 Press = 592.2411
	+Volume = 10770.4237
	+SHAKE stats (type/ave/delta) on step 67000
	+ 3 0.999986 3.77384e-06
	+ 4 109.47 0.000400209
	+---------------- Step 67000 ----- CPU = 197.3690 (sec) ----------------
	+TotEng = -3382.7786 KinEng = 664.2881 Temp = 306.1193
	+PotEng = -4047.0667 E_bond = 1.3262 E_angle = 1.2240
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.7805
	+E_coul = 14782.2897 E_long = -19658.6871 Press = 1807.6452
	+Volume = 10514.1272
	+SHAKE stats (type/ave/delta) on step 68000
	+ 3 0.99988 6.01839e-06
	+ 4 109.47 0.000411387
	+---------------- Step 68000 ----- CPU = 200.2058 (sec) ----------------
	+TotEng = -3370.2543 KinEng = 663.9050 Temp = 305.9428
	+PotEng = -4034.1593 E_bond = 1.4393 E_angle = 2.6668
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.0300
	+E_coul = 14883.0350 E_long = -19658.3304 Press = -268.5540
	+Volume = 10980.3263
	+SHAKE stats (type/ave/delta) on step 69000
	+ 3 0.999951 4.44381e-06
	+ 4 109.47 0.000366935
	+---------------- Step 69000 ----- CPU = 203.0694 (sec) ----------------
	+TotEng = -3390.9958 KinEng = 681.7337 Temp = 314.1587
	+PotEng = -4072.7295 E_bond = 0.7619 E_angle = 3.1090
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5398
	+E_coul = 14833.6399 E_long = -19660.7801 Press = -504.2415
	+Volume = 10925.9751
	+SHAKE stats (type/ave/delta) on step 70000
	+ 3 1.00003 4.19939e-06
	+ 4 109.47 0.000356073
	+---------------- Step 70000 ----- CPU = 205.9112 (sec) ----------------
	+TotEng = -3379.7375 KinEng = 658.8177 Temp = 303.5985
	+PotEng = -4038.5553 E_bond = 1.0195 E_angle = 1.4803
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.2792
	+E_coul = 14905.8592 E_long = -19659.1934 Press = -919.1047
	+Volume = 10891.0907
	+SHAKE stats (type/ave/delta) on step 71000
	+ 3 0.999908 3.66752e-06
	+ 4 109.47 0.000381279
	+---------------- Step 71000 ----- CPU = 208.7467 (sec) ----------------
	+TotEng = -3359.3617 KinEng = 653.3612 Temp = 301.0840
	+PotEng = -4012.7229 E_bond = 1.3706 E_angle = 2.2529
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1443
	+E_coul = 14900.9456 E_long = -19661.4362 Press = 54.9156
	+Volume = 10868.9366
	+SHAKE stats (type/ave/delta) on step 72000
	+ 3 1.00011 6.03369e-06
	+ 4 109.47 0.000558464
	+---------------- Step 72000 ----- CPU = 211.6012 (sec) ----------------
	+TotEng = -3391.0775 KinEng = 642.0660 Temp = 295.8789
	+PotEng = -4033.1435 E_bond = 0.5990 E_angle = 2.3885
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.2920
	+E_coul = 14896.2986 E_long = -19657.7216 Press = -896.9919
	+Volume = 11124.8871
	+SHAKE stats (type/ave/delta) on step 73000
	+ 3 0.999931 6.60043e-06
	+ 4 109.47 0.000744177
	+---------------- Step 73000 ----- CPU = 214.5803 (sec) ----------------
	+TotEng = -3419.4780 KinEng = 622.2873 Temp = 286.7644
	+PotEng = -4041.7653 E_bond = 1.9217 E_angle = 2.2575
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3724
	+E_coul = 14880.3850 E_long = -19659.7018 Press = -648.2545
	+Volume = 10949.0891
	+SHAKE stats (type/ave/delta) on step 74000
	+ 3 0.999987 6.60496e-06
	+ 4 109.47 0.000500983
	+---------------- Step 74000 ----- CPU = 217.5083 (sec) ----------------
	+TotEng = -3343.5185 KinEng = 643.2276 Temp = 296.4142
	+PotEng = -3986.7461 E_bond = 0.5411 E_angle = 3.6728
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1006
	+E_coul = 14901.2164 E_long = -19658.2769 Press = 211.2146
	+Volume = 11056.1398
	+SHAKE stats (type/ave/delta) on step 75000
	+ 3 1.00005 7.70665e-06
	+ 4 109.47 0.000785802
	+---------------- Step 75000 ----- CPU = 220.3156 (sec) ----------------
	+TotEng = -3375.3922 KinEng = 632.2596 Temp = 291.3599
	+PotEng = -4007.6518 E_bond = 1.1306 E_angle = 4.6072
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7772
	+E_coul = 14893.4927 E_long = -19659.6595 Press = 458.0887
	+Volume = 10804.8698
	+SHAKE stats (type/ave/delta) on step 76000
	+ 3 0.999966 7.02453e-06
	+ 4 109.47 0.000497616
	+---------------- Step 76000 ----- CPU = 223.1703 (sec) ----------------
	+TotEng = -3345.8419 KinEng = 661.6834 Temp = 304.9191
	+PotEng = -4007.5253 E_bond = 0.5404 E_angle = 4.4979
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5116
	+E_coul = 14899.0431 E_long = -19660.1183 Press = 97.3733
	+Volume = 10882.5418
	+SHAKE stats (type/ave/delta) on step 77000
	+ 3 0.999954 1.25352e-05
	+ 4 109.47 0.00123194
	+---------------- Step 77000 ----- CPU = 225.9707 (sec) ----------------
	+TotEng = -3354.1483 KinEng = 673.1688 Temp = 310.2118
	+PotEng = -4027.3171 E_bond = 2.8039 E_angle = 4.0007
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.8855
	+E_coul = 14863.6740 E_long = -19658.6812 Press = 65.4041
	+Volume = 10833.5571
	+SHAKE stats (type/ave/delta) on step 78000
	+ 3 1.00008 5.70919e-06
	+ 4 109.47 0.000458341
	+---------------- Step 78000 ----- CPU = 228.7808 (sec) ----------------
	+TotEng = -3336.5104 KinEng = 683.1153 Temp = 314.7954
	+PotEng = -4019.6257 E_bond = 2.5661 E_angle = 4.0015
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.4277
	+E_coul = 14908.0983 E_long = -19659.7195 Press = -287.0130
	+Volume = 10886.6340
	+SHAKE stats (type/ave/delta) on step 79000
	+ 3 0.999942 7.96031e-06
	+ 4 109.47 0.00066996
	+---------------- Step 79000 ----- CPU = 231.6517 (sec) ----------------
	+TotEng = -3356.4817 KinEng = 661.5037 Temp = 304.8363
	+PotEng = -4017.9855 E_bond = 1.0979 E_angle = 2.0928
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.8026
	+E_coul = 14875.7329 E_long = -19661.7117 Press = 112.5470
	+Volume = 10995.2732
	+SHAKE stats (type/ave/delta) on step 80000
	+ 3 1.00011 7.74404e-06
	+ 4 109.47 0.000602193
	+---------------- Step 80000 ----- CPU = 234.4208 (sec) ----------------
	+TotEng = -3442.4431 KinEng = 626.7982 Temp = 288.8431
	+PotEng = -4069.2413 E_bond = 1.6617 E_angle = 4.2739
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.4263
	+E_coul = 14805.1285 E_long = -19659.7317 Press = -278.1626
	+Volume = 10805.8499
	+SHAKE stats (type/ave/delta) on step 81000
	+ 3 1.00017 6.43686e-06
	+ 4 109.47 0.000506677
	+---------------- Step 81000 ----- CPU = 237.1994 (sec) ----------------
	+TotEng = -3367.4379 KinEng = 675.9822 Temp = 311.5083
	+PotEng = -4043.4201 E_bond = 0.9900 E_angle = 1.8576
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9739
	+E_coul = 14854.8992 E_long = -19660.1409 Press = 76.1338
	+Volume = 10832.8260
	+SHAKE stats (type/ave/delta) on step 82000
	+ 3 1.00005 9.67662e-06
	+ 4 109.47 0.00106186
	+---------------- Step 82000 ----- CPU = 239.9541 (sec) ----------------
	+TotEng = -3388.4672 KinEng = 659.1247 Temp = 303.7399
	+PotEng = -4047.5919 E_bond = 1.0523 E_angle = 3.3657
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.0183
	+E_coul = 14852.4587 E_long = -19659.4869 Press = 13.2009
	+Volume = 10812.8999
	+SHAKE stats (type/ave/delta) on step 83000
	+ 3 0.999912 5.91369e-06
	+ 4 109.47 0.000627753
	+---------------- Step 83000 ----- CPU = 242.8133 (sec) ----------------
	+TotEng = -3337.6764 KinEng = 655.7515 Temp = 302.1855
	+PotEng = -3993.4279 E_bond = 0.5742 E_angle = 4.0758
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4161
	+E_coul = 14870.5484 E_long = -19661.0424 Press = 958.2162
	+Volume = 10872.4107
	+SHAKE stats (type/ave/delta) on step 84000
	+ 3 0.99991 3.73204e-06
	+ 4 109.47 0.000349847
	+---------------- Step 84000 ----- CPU = 245.8338 (sec) ----------------
	+TotEng = -3320.3801 KinEng = 640.1459 Temp = 294.9941
	+PotEng = -3960.5261 E_bond = 1.0264 E_angle = 3.1086
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.6718
	+E_coul = 15011.2256 E_long = -19659.5585 Press = -843.6783
	+Volume = 10787.3659
	+SHAKE stats (type/ave/delta) on step 85000
	+ 3 1.00002 4.27872e-06
	+ 4 109.47 0.000376378
	+---------------- Step 85000 ----- CPU = 248.6598 (sec) ----------------
	+TotEng = -3366.4762 KinEng = 638.7966 Temp = 294.3723
	+PotEng = -4005.2728 E_bond = 1.8317 E_angle = 4.3800
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3302
	+E_coul = 14910.5579 E_long = -19662.3726 Press = 244.3956
	+Volume = 10790.5075
	+SHAKE stats (type/ave/delta) on step 86000
	+ 3 1.00008 1.10817e-05
	+ 4 109.47 0.000614518
	+---------------- Step 86000 ----- CPU = 251.4013 (sec) ----------------
	+TotEng = -3403.3736 KinEng = 633.1673 Temp = 291.7782
	+PotEng = -4036.5409 E_bond = 0.9273 E_angle = 4.0695
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.9221
	+E_coul = 14844.2336 E_long = -19661.6935 Press = 700.0493
	+Volume = 10779.4680
	+SHAKE stats (type/ave/delta) on step 87000
	+ 3 0.999946 6.04884e-06
	+ 4 109.47 0.00066851
	+---------------- Step 87000 ----- CPU = 254.1488 (sec) ----------------
	+TotEng = -3351.2234 KinEng = 665.5638 Temp = 306.7073
	+PotEng = -4016.7872 E_bond = 2.4106 E_angle = 2.5314
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6256
	+E_coul = 14885.3424 E_long = -19659.6973 Press = -82.3486
	+Volume = 10766.5383
	+SHAKE stats (type/ave/delta) on step 88000
	+ 3 0.999991 9.52229e-06
	+ 4 109.47 0.000974477
	+---------------- Step 88000 ----- CPU = 256.9962 (sec) ----------------
	+TotEng = -3438.2806 KinEng = 618.9605 Temp = 285.2313
	+PotEng = -4057.2411 E_bond = 0.6562 E_angle = 2.3070
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2065
	+E_coul = 14891.8205 E_long = -19660.2312 Press = -1184.0076
	+Volume = 10674.2701
	+SHAKE stats (type/ave/delta) on step 89000
	+ 3 1.00002 9.43534e-06
	+ 4 109.47 0.000858096
	+---------------- Step 89000 ----- CPU = 259.8293 (sec) ----------------
	+TotEng = -3365.1944 KinEng = 624.5524 Temp = 287.8082
	+PotEng = -3989.7468 E_bond = 1.9474 E_angle = 4.3520
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9670
	+E_coul = 14933.9927 E_long = -19662.0059 Press = 31.7566
	+Volume = 10916.8486
	+SHAKE stats (type/ave/delta) on step 90000
	+ 3 1.00001 3.52587e-06
	+ 4 109.47 0.000387209
	+---------------- Step 90000 ----- CPU = 262.5968 (sec) ----------------
	+TotEng = -3388.2827 KinEng = 668.1250 Temp = 307.8875
	+PotEng = -4056.4077 E_bond = 1.9648 E_angle = 5.2332
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7976
	+E_coul = 14832.2148 E_long = -19659.6180 Press = 171.5042
	+Volume = 10791.0870
	+SHAKE stats (type/ave/delta) on step 91000
	+ 3 0.999971 3.52857e-06
	+ 4 109.47 0.000377776
	+---------------- Step 91000 ----- CPU = 265.3992 (sec) ----------------
	+TotEng = -3351.6573 KinEng = 633.8273 Temp = 292.0823
	+PotEng = -3985.4846 E_bond = 3.2857 E_angle = 3.0834
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7161
	+E_coul = 14982.8329 E_long = -19658.4027 Press = -1741.3381
	+Volume = 11066.6776
	+SHAKE stats (type/ave/delta) on step 92000
	+ 3 1.00004 4.32131e-06
	+ 4 109.47 0.000461226
	+---------------- Step 92000 ----- CPU = 268.1270 (sec) ----------------
	+TotEng = -3326.8005 KinEng = 643.9907 Temp = 296.7659
	+PotEng = -3970.7912 E_bond = 1.9040 E_angle = 3.8437
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5334
	+E_coul = 14977.5207 E_long = -19658.5931 Press = -1108.3820
	+Volume = 11252.5644
	+SHAKE stats (type/ave/delta) on step 93000
	+ 3 1.00001 6.43751e-06
	+ 4 109.47 0.000466217
	+---------------- Step 93000 ----- CPU = 270.9105 (sec) ----------------
	+TotEng = -3352.7052 KinEng = 659.4177 Temp = 303.8749
	+PotEng = -4012.1228 E_bond = 4.7532 E_angle = 2.4779
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2393
	+E_coul = 14874.8865 E_long = -19658.4798 Press = 66.1746
	+Volume = 11053.4617
	+SHAKE stats (type/ave/delta) on step 94000
	+ 3 0.999964 9.13825e-06
	+ 4 109.47 0.000798812
	+---------------- Step 94000 ----- CPU = 274.2486 (sec) ----------------
	+TotEng = -3408.0341 KinEng = 605.3997 Temp = 278.9822
	+PotEng = -4013.4338 E_bond = 0.7741 E_angle = 3.4508
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.9351
	+E_coul = 14873.2172 E_long = -19658.8110 Press = 564.6293
	+Volume = 10624.2703
	+SHAKE stats (type/ave/delta) on step 95000
	+ 3 0.999935 4.03202e-06
	+ 4 109.47 0.000377486
	+---------------- Step 95000 ----- CPU = 277.0206 (sec) ----------------
	+TotEng = -3345.5178 KinEng = 671.3230 Temp = 309.3612
	+PotEng = -4016.8408 E_bond = 3.5254 E_angle = 4.6035
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0920
	+E_coul = 14862.7889 E_long = -19660.8507 Press = 161.8693
	+Volume = 10856.8671
	+SHAKE stats (type/ave/delta) on step 96000
	+ 3 0.999908 4.47483e-06
	+ 4 109.47 0.000392611
	+---------------- Step 96000 ----- CPU = 279.6937 (sec) ----------------
	+TotEng = -3390.7329 KinEng = 664.6654 Temp = 306.2932
	+PotEng = -4055.3983 E_bond = 1.3653 E_angle = 3.1299
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.7385
	+E_coul = 14921.4506 E_long = -19660.0826 Press = -1391.7038
	+Volume = 10758.2089
	+SHAKE stats (type/ave/delta) on step 97000
	+ 3 0.999855 5.2302e-06
	+ 4 109.47 0.000459865
	+---------------- Step 97000 ----- CPU = 282.3838 (sec) ----------------
	+TotEng = -3339.9658 KinEng = 658.7649 Temp = 303.5741
	+PotEng = -3998.7306 E_bond = 2.2020 E_angle = 3.6450
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.4186
	+E_coul = 14926.9363 E_long = -19660.9324 Press = 304.0532
	+Volume = 10676.5499
	+SHAKE stats (type/ave/delta) on step 98000
	+ 3 0.999928 5.23855e-06
	+ 4 109.47 0.000443545
	+---------------- Step 98000 ----- CPU = 285.0505 (sec) ----------------
	+TotEng = -3375.8400 KinEng = 626.0695 Temp = 288.5074
	+PotEng = -4001.9096 E_bond = 1.6205 E_angle = 4.8057
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.4547
	+E_coul = 14904.8410 E_long = -19659.6315 Press = -355.9916
	+Volume = 10957.6490
	+SHAKE stats (type/ave/delta) on step 99000
	+ 3 0.999911 5.61094e-06
	+ 4 109.47 0.000472394
	+---------------- Step 99000 ----- CPU = 287.7373 (sec) ----------------
	+TotEng = -3286.2356 KinEng = 684.2765 Temp = 315.3305
	+PotEng = -3970.5121 E_bond = 2.3025 E_angle = 4.7437
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6147
	+E_coul = 14946.4765 E_long = -19660.6495 Press = 142.4460
	+Volume = 10901.3581
	+SHAKE stats (type/ave/delta) on step 100000
	+ 3 0.999913 6.96987e-06
	+ 4 109.47 0.000494755
	+---------------- Step 100000 ----- CPU = 290.4410 (sec) ----------------
	+TotEng = -3396.9617 KinEng = 622.0571 Temp = 286.6583
	+PotEng = -4019.0187 E_bond = 2.6919 E_angle = 7.0847
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1857
	+E_coul = 14888.8428 E_long = -19659.8239 Press = 24.6912
	+Volume = 10704.0396
	+SHAKE stats (type/ave/delta) on step 101000
	+ 3 1.00007 3.87732e-06
	+ 4 109.47 0.000393067
	+---------------- Step 101000 ----- CPU = 293.1825 (sec) ----------------
	+TotEng = -3311.9902 KinEng = 695.9493 Temp = 320.7095
	+PotEng = -4007.9395 E_bond = 0.6645 E_angle = 2.5022
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.5387
	+E_coul = 14919.8585 E_long = -19656.5034 Press = -476.5211
	+Volume = 10921.0744
	+SHAKE stats (type/ave/delta) on step 102000
	+ 3 0.999911 5.26733e-06
	+ 4 109.47 0.000471253
	+---------------- Step 102000 ----- CPU = 295.8591 (sec) ----------------
	+TotEng = -3354.4164 KinEng = 675.0068 Temp = 311.0588
	+PotEng = -4029.4232 E_bond = 2.7924 E_angle = 5.2843
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5428
	+E_coul = 14872.4299 E_long = -19660.4726 Press = -261.0600
	+Volume = 10749.6659
	+SHAKE stats (type/ave/delta) on step 103000
	+ 3 1.00008 4.92492e-06
	+ 4 109.47 0.000416113
	+---------------- Step 103000 ----- CPU = 298.5575 (sec) ----------------
	+TotEng = -3363.9650 KinEng = 645.5700 Temp = 297.4936
	+PotEng = -4009.5350 E_bond = 2.6438 E_angle = 4.5249
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4488
	+E_coul = 14888.2573 E_long = -19661.4098 Press = 276.5061
	+Volume = 10912.4986
	+SHAKE stats (type/ave/delta) on step 104000
	+ 3 0.999936 6.34689e-06
	+ 4 109.47 0.00054709
	+---------------- Step 104000 ----- CPU = 301.3323 (sec) ----------------
	+TotEng = -3362.9793 KinEng = 634.2458 Temp = 292.2752
	+PotEng = -3997.2250 E_bond = 3.8252 E_angle = 4.1346
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5677
	+E_coul = 14915.9407 E_long = -19658.6933 Press = 206.2614
	+Volume = 10860.5882
	+SHAKE stats (type/ave/delta) on step 105000
	+ 3 1.00001 3.61056e-06
	+ 4 109.47 0.000378617
	+---------------- Step 105000 ----- CPU = 304.6145 (sec) ----------------
	+TotEng = -3446.9831 KinEng = 599.9216 Temp = 276.4578
	+PotEng = -4046.9047 E_bond = 1.8940 E_angle = 4.2081
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 864.1058
	+E_coul = 14744.2831 E_long = -19661.3956 Press = 2090.1075
	+Volume = 10701.0421
	+SHAKE stats (type/ave/delta) on step 106000
	+ 3 0.999955 4.21116e-06
	+ 4 109.47 0.000393767
	+---------------- Step 106000 ----- CPU = 307.4685 (sec) ----------------
	+TotEng = -3312.3721 KinEng = 670.2665 Temp = 308.8743
	+PotEng = -3982.6386 E_bond = 0.6051 E_angle = 3.8661
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2132
	+E_coul = 14934.1196 E_long = -19660.4426 Press = -253.3531
	+Volume = 11099.8774
	+SHAKE stats (type/ave/delta) on step 107000
	+ 3 0.999958 9.64252e-06
	+ 4 109.47 0.000698042
	+---------------- Step 107000 ----- CPU = 310.2127 (sec) ----------------
	+TotEng = -3340.6099 KinEng = 633.5490 Temp = 291.9541
	+PotEng = -3974.1589 E_bond = 3.1355 E_angle = 4.1361
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9873
	+E_coul = 14904.3093 E_long = -19660.7272 Press = 777.8807
	+Volume = 11021.2802
	+SHAKE stats (type/ave/delta) on step 108000
	+ 3 1.00006 4.61522e-06
	+ 4 109.47 0.000393995
	+---------------- Step 108000 ----- CPU = 313.0132 (sec) ----------------
	+TotEng = -3325.0299 KinEng = 665.7369 Temp = 306.7870
	+PotEng = -3990.7669 E_bond = 2.1617 E_angle = 4.0604
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.1579
	+E_coul = 14921.8908 E_long = -19660.0376 Press = 79.2675
	+Volume = 10822.2160
	+SHAKE stats (type/ave/delta) on step 109000
	+ 3 0.99995 6.20428e-06
	+ 4 109.47 0.000435526
	+---------------- Step 109000 ----- CPU = 315.8011 (sec) ----------------
	+TotEng = -3386.3455 KinEng = 665.5829 Temp = 306.7160
	+PotEng = -4051.9284 E_bond = 1.3815 E_angle = 2.8949
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.8467
	+E_coul = 14798.3562 E_long = -19657.4078 Press = 570.7214
	+Volume = 10725.0016
	+SHAKE stats (type/ave/delta) on step 110000
	+ 3 1.00009 6.74913e-06
	+ 4 109.47 0.000611888
	+---------------- Step 110000 ----- CPU = 318.5827 (sec) ----------------
	+TotEng = -3397.5618 KinEng = 634.7381 Temp = 292.5020
	+PotEng = -4032.2999 E_bond = 1.6777 E_angle = 3.4540
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.3089
	+E_coul = 14850.0079 E_long = -19661.7484 Press = 277.8849
	+Volume = 10799.5067
	+SHAKE stats (type/ave/delta) on step 111000
	+ 3 1.00002 5.88048e-06
	+ 4 109.47 0.000504672
	+---------------- Step 111000 ----- CPU = 321.3738 (sec) ----------------
	+TotEng = -3402.2163 KinEng = 657.1322 Temp = 302.8217
	+PotEng = -4059.3484 E_bond = 2.0552 E_angle = 3.9394
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5192
	+E_coul = 14850.4966 E_long = -19660.3588 Press = -876.2498
	+Volume = 11047.4068
	+SHAKE stats (type/ave/delta) on step 112000
	+ 3 1.00008 9.62635e-06
	+ 4 109.47 0.000917425
	+---------------- Step 112000 ----- CPU = 324.0956 (sec) ----------------
	+TotEng = -3328.6042 KinEng = 674.8829 Temp = 311.0017
	+PotEng = -4003.4871 E_bond = 2.1869 E_angle = 2.5629
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.4759
	+E_coul = 14913.0277 E_long = -19658.7406 Press = -390.7045
	+Volume = 10873.3040
	+SHAKE stats (type/ave/delta) on step 113000
	+ 3 0.999982 5.64973e-06
	+ 4 109.47 0.000449285
	+---------------- Step 113000 ----- CPU = 326.9345 (sec) ----------------
	+TotEng = -3370.9944 KinEng = 647.0499 Temp = 298.1756
	+PotEng = -4018.0443 E_bond = 1.4842 E_angle = 2.0863
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7440
	+E_coul = 14911.8733 E_long = -19661.2320 Press = -546.1345
	+Volume = 10779.2610
	+SHAKE stats (type/ave/delta) on step 114000
	+ 3 0.999933 8.20769e-06
	+ 4 109.47 0.000600087
	+---------------- Step 114000 ----- CPU = 329.7285 (sec) ----------------
	+TotEng = -3414.3698 KinEng = 618.8380 Temp = 285.1749
	+PotEng = -4033.2077 E_bond = 1.5680 E_angle = 1.3046
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1287
	+E_coul = 14859.4061 E_long = -19659.6152 Press = 30.5337
	+Volume = 10954.8189
	+SHAKE stats (type/ave/delta) on step 115000
	+ 3 1.00006 6.40936e-06
	+ 4 109.47 0.000576714
	+---------------- Step 115000 ----- CPU = 332.5067 (sec) ----------------
	+TotEng = -3495.8845 KinEng = 601.8524 Temp = 277.3475
	+PotEng = -4097.7369 E_bond = 3.9768 E_angle = 2.3358
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.0190
	+E_coul = 14741.8166 E_long = -19660.8850 Press = 992.9492
	+Volume = 10710.3115
	+SHAKE stats (type/ave/delta) on step 116000
	+ 3 0.999928 3.63058e-06
	+ 4 109.47 0.00034768
	+---------------- Step 116000 ----- CPU = 335.5405 (sec) ----------------
	+TotEng = -3374.0280 KinEng = 636.8764 Temp = 293.4874
	+PotEng = -4010.9045 E_bond = 2.5428 E_angle = 2.5664
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9978
	+E_coul = 14859.3955 E_long = -19659.4070 Press = 913.0347
	+Volume = 10810.8144
	+SHAKE stats (type/ave/delta) on step 117000
	+ 3 1.00003 2.30345e-05
	+ 4 109.47 0.00192538
	+---------------- Step 117000 ----- CPU = 338.6950 (sec) ----------------
	+TotEng = -3313.4664 KinEng = 662.3516 Temp = 305.2270
	+PotEng = -3975.8180 E_bond = 6.1516 E_angle = 3.8757
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5778
	+E_coul = 14942.2895 E_long = -19659.7127 Press = -995.3307
	+Volume = 10987.5686
	+SHAKE stats (type/ave/delta) on step 118000
	+ 3 0.999996 7.19004e-06
	+ 4 109.47 0.000630781
	+---------------- Step 118000 ----- CPU = 341.8063 (sec) ----------------
	+TotEng = -3298.2968 KinEng = 691.5002 Temp = 318.6593
	+PotEng = -3989.7970 E_bond = 1.8073 E_angle = 3.1058
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.3213
	+E_coul = 14992.3046 E_long = -19660.3361 Press = -1652.6538
	+Volume = 10921.7065
	+SHAKE stats (type/ave/delta) on step 119000
	+ 3 1.00011 6.89618e-06
	+ 4 109.47 0.000739825
	+---------------- Step 119000 ----- CPU = 344.8248 (sec) ----------------
	+TotEng = -3417.6541 KinEng = 650.9703 Temp = 299.9822
	+PotEng = -4068.6244 E_bond = 3.6531 E_angle = 2.7789
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6714
	+E_coul = 14856.2699 E_long = -19661.9978 Press = -692.8759
	+Volume = 10994.6875
	+SHAKE stats (type/ave/delta) on step 120000
	+ 3 1.00001 3.72269e-06
	+ 4 109.47 0.000416404
	+---------------- Step 120000 ----- CPU = 347.8855 (sec) ----------------
	+TotEng = -3280.8090 KinEng = 668.2423 Temp = 307.9416
	+PotEng = -3949.0513 E_bond = 1.4871 E_angle = 3.4656
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9338
	+E_coul = 15003.3635 E_long = -19658.3014 Press = -417.3395
	+Volume = 10984.9811
	+SHAKE stats (type/ave/delta) on step 121000
	+ 3 1.00012 5.83072e-06
	+ 4 109.47 0.000483232
	+---------------- Step 121000 ----- CPU = 350.9520 (sec) ----------------
	+TotEng = -3394.8730 KinEng = 671.3578 Temp = 309.3772
	+PotEng = -4066.2308 E_bond = 6.6625 E_angle = 3.0837
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.2210
	+E_coul = 14766.3283 E_long = -19663.5263 Press = 691.1164
	+Volume = 10797.7869
	+SHAKE stats (type/ave/delta) on step 122000
	+ 3 0.999999 8.86904e-06
	+ 4 109.47 0.000950445
	+---------------- Step 122000 ----- CPU = 354.0047 (sec) ----------------
	+TotEng = -3322.2776 KinEng = 696.0282 Temp = 320.7459
	+PotEng = -4018.3058 E_bond = 0.6129 E_angle = 4.1104
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9645
	+E_coul = 14873.3232 E_long = -19660.3168 Press = 647.5424
	+Volume = 10750.0603
	+SHAKE stats (type/ave/delta) on step 123000
	+ 3 1.00003 3.9816e-06
	+ 4 109.47 0.000457901
	+---------------- Step 123000 ----- CPU = 357.0446 (sec) ----------------
	+TotEng = -3367.5255 KinEng = 668.9146 Temp = 308.2513
	+PotEng = -4036.4401 E_bond = 3.2097 E_angle = 3.4247
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7759
	+E_coul = 14832.8292 E_long = -19661.6797 Press = 1192.2157
	+Volume = 10606.5657
	+SHAKE stats (type/ave/delta) on step 124000
	+ 3 0.999916 5.01957e-06
	+ 4 109.47 0.000410395
	+---------------- Step 124000 ----- CPU = 360.0607 (sec) ----------------
	+TotEng = -3344.2282 KinEng = 651.6431 Temp = 300.2922
	+PotEng = -3995.8713 E_bond = 0.9952 E_angle = 4.9049
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9570
	+E_coul = 14935.4349 E_long = -19661.1633 Press = -675.3936
	+Volume = 10973.2576
	+SHAKE stats (type/ave/delta) on step 125000
	+ 3 0.999871 1.11664e-05
	+ 4 109.47 0.000767423
	+---------------- Step 125000 ----- CPU = 363.1556 (sec) ----------------
	+TotEng = -3399.9429 KinEng = 624.1474 Temp = 287.6216
	+PotEng = -4024.0904 E_bond = 3.2131 E_angle = 5.2519
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.5039
	+E_coul = 14882.1988 E_long = -19661.2581 Press = -362.3505
	+Volume = 10860.2947
	+SHAKE stats (type/ave/delta) on step 126000
	+ 3 1.00008 4.35923e-06
	+ 4 109.47 0.000435403
	+---------------- Step 126000 ----- CPU = 366.1733 (sec) ----------------
	+TotEng = -3419.4937 KinEng = 651.6097 Temp = 300.2768
	+PotEng = -4071.1034 E_bond = 0.9498 E_angle = 3.0348
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.0406
	+E_coul = 14851.4476 E_long = -19660.5763 Press = -318.1974
	+Volume = 10639.9537
	+SHAKE stats (type/ave/delta) on step 127000
	+ 3 1.00016 6.10133e-06
	+ 4 109.47 0.000495013
	+---------------- Step 127000 ----- CPU = 368.9568 (sec) ----------------
	+TotEng = -3377.0798 KinEng = 654.2036 Temp = 301.4722
	+PotEng = -4031.2834 E_bond = 2.7114 E_angle = 4.5803
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7183
	+E_coul = 14824.3052 E_long = -19660.5987 Press = 1213.6665
	+Volume = 10897.2392
	+SHAKE stats (type/ave/delta) on step 128000
	+ 3 1.00008 1.00763e-05
	+ 4 109.47 0.000935974
	+---------------- Step 128000 ----- CPU = 371.7455 (sec) ----------------
	+TotEng = -3393.2483 KinEng = 636.8501 Temp = 293.4753
	+PotEng = -4030.0983 E_bond = 2.5258 E_angle = 3.2037
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2476
	+E_coul = 14870.7497 E_long = -19662.8252 Press = -33.2253
	+Volume = 10810.3717
	+SHAKE stats (type/ave/delta) on step 129000
	+ 3 0.999973 4.19415e-06
	+ 4 109.47 0.000387569
	+---------------- Step 129000 ----- CPU = 374.6385 (sec) ----------------
	+TotEng = -3383.3370 KinEng = 640.8549 Temp = 295.3208
	+PotEng = -4024.1919 E_bond = 1.6124 E_angle = 2.9204
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3684
	+E_coul = 14887.0488 E_long = -19658.1419 Press = -621.6505
	+Volume = 10870.4005
	+SHAKE stats (type/ave/delta) on step 130000
	+ 3 1.00007 3.78486e-06
	+ 4 109.47 0.00036072
	+---------------- Step 130000 ----- CPU = 377.4728 (sec) ----------------
	+TotEng = -3393.8695 KinEng = 658.2409 Temp = 303.3326
	+PotEng = -4052.1104 E_bond = 3.6074 E_angle = 4.9245
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.9998
	+E_coul = 14810.6764 E_long = -19660.3185 Press = 848.2091
	+Volume = 10817.6785
	+SHAKE stats (type/ave/delta) on step 131000
	+ 3 1 5.26629e-06
	+ 4 109.47 0.000484598
	+---------------- Step 131000 ----- CPU = 380.3035 (sec) ----------------
	+TotEng = -3314.3717 KinEng = 672.6307 Temp = 309.9638
	+PotEng = -3987.0024 E_bond = 0.8443 E_angle = 4.9260
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.8467
	+E_coul = 14955.1629 E_long = -19662.7823 Press = -638.2529
	+Volume = 10881.6356
	+SHAKE stats (type/ave/delta) on step 132000
	+ 3 1.00009 4.32837e-06
	+ 4 109.47 0.000384367
	+---------------- Step 132000 ----- CPU = 383.1233 (sec) ----------------
	+TotEng = -3387.6614 KinEng = 636.1996 Temp = 293.1755
	+PotEng = -4023.8610 E_bond = 4.1645 E_angle = 4.1172
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.6356
	+E_coul = 14880.4545 E_long = -19659.2327 Press = -677.9037
	+Volume = 10932.7864
	+SHAKE stats (type/ave/delta) on step 133000
	+ 3 1.00024 4.25521e-06
	+ 4 109.47 0.000406432
	+---------------- Step 133000 ----- CPU = 385.9476 (sec) ----------------
	+TotEng = -3394.1305 KinEng = 660.1601 Temp = 304.2171
	+PotEng = -4054.2906 E_bond = 2.3048 E_angle = 1.9608
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.5905
	+E_coul = 14810.6695 E_long = -19661.8162 Press = 592.7893
	+Volume = 10922.0717
	+SHAKE stats (type/ave/delta) on step 134000
	+ 3 0.999987 9.6304e-06
	+ 4 109.47 0.000963537
	+---------------- Step 134000 ----- CPU = 388.7510 (sec) ----------------
	+TotEng = -3420.5803 KinEng = 660.3900 Temp = 304.3230
	+PotEng = -4080.9703 E_bond = 4.1777 E_angle = 4.3306
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.9537
	+E_coul = 14788.2137 E_long = -19658.6460 Press = -138.3003
	+Volume = 10936.1568
	+SHAKE stats (type/ave/delta) on step 135000
	+ 3 1.00005 5.07398e-06
	+ 4 109.47 0.000527725
	+---------------- Step 135000 ----- CPU = 391.4779 (sec) ----------------
	+TotEng = -3336.2423 KinEng = 654.6788 Temp = 301.6912
	+PotEng = -3990.9210 E_bond = 3.3463 E_angle = 3.6145
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4699
	+E_coul = 14926.8046 E_long = -19661.1563 Press = -657.0292
	+Volume = 11006.4050
	+SHAKE stats (type/ave/delta) on step 136000
	+ 3 1.0001 4.19806e-06
	+ 4 109.47 0.000451176
	+---------------- Step 136000 ----- CPU = 394.2383 (sec) ----------------
	+TotEng = -3388.4359 KinEng = 653.3650 Temp = 301.0857
	+PotEng = -4041.8009 E_bond = 0.5374 E_angle = 5.3702
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.6845
	+E_coul = 14862.8362 E_long = -19658.2292 Press = -492.1541
	+Volume = 10937.3455
	+SHAKE stats (type/ave/delta) on step 137000
	+ 3 1.00011 4.31795e-06
	+ 4 109.47 0.000430235
	+---------------- Step 137000 ----- CPU = 397.1449 (sec) ----------------
	+TotEng = -3348.2206 KinEng = 679.5174 Temp = 313.1374
	+PotEng = -4027.7380 E_bond = 6.1422 E_angle = 4.0115
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4941
	+E_coul = 14863.7881 E_long = -19658.1738 Press = 657.2767
	+Volume = 10790.2599
	+SHAKE stats (type/ave/delta) on step 138000
	+ 3 0.999981 1.34491e-05
	+ 4 109.47 0.000907825
	+---------------- Step 138000 ----- CPU = 399.9022 (sec) ----------------
	+TotEng = -3454.8721 KinEng = 662.1925 Temp = 305.1537
	+PotEng = -4117.0646 E_bond = 1.2838 E_angle = 3.2208
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.8084
	+E_coul = 14807.2416 E_long = -19660.6191 Press = -953.5397
	+Volume = 10715.3228
	+SHAKE stats (type/ave/delta) on step 139000
	+ 3 0.999987 5.18549e-06
	+ 4 109.47 0.000427103
	+---------------- Step 139000 ----- CPU = 402.7023 (sec) ----------------
	+TotEng = -3279.7187 KinEng = 688.0330 Temp = 317.0616
	+PotEng = -3967.7518 E_bond = 4.2002 E_angle = 2.3988
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.5908
	+E_coul = 14953.9397 E_long = -19657.8813 Press = -703.1154
	+Volume = 11017.7035
	+SHAKE stats (type/ave/delta) on step 140000
	+ 3 1.00004 6.58531e-06
	+ 4 109.47 0.000531145
	+---------------- Step 140000 ----- CPU = 405.4403 (sec) ----------------
	+TotEng = -3360.0778 KinEng = 701.0110 Temp = 323.0421
	+PotEng = -4061.0888 E_bond = 1.7726 E_angle = 3.0473
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1335
	+E_coul = 14839.8152 E_long = -19661.8574 Press = 390.3087
	+Volume = 10683.2838
	+SHAKE stats (type/ave/delta) on step 141000
	+ 3 1.00009 6.39932e-06
	+ 4 109.47 0.000502806
	+---------------- Step 141000 ----- CPU = 408.2651 (sec) ----------------
	+TotEng = -3436.1130 KinEng = 623.2848 Temp = 287.2241
	+PotEng = -4059.3978 E_bond = 2.3714 E_angle = 3.1531
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5247
	+E_coul = 14832.8854 E_long = -19657.3323 Press = -97.5899
	+Volume = 10737.0048
	+SHAKE stats (type/ave/delta) on step 142000
	+ 3 0.999903 4.98918e-06
	+ 4 109.47 0.000519539
	+---------------- Step 142000 ----- CPU = 411.0304 (sec) ----------------
	+TotEng = -3391.3939 KinEng = 636.0923 Temp = 293.1261
	+PotEng = -4027.4863 E_bond = 2.3803 E_angle = 3.2620
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 830.0699
	+E_coul = 14797.1887 E_long = -19660.3871 Press = 1323.5003
	+Volume = 10890.0938
	+SHAKE stats (type/ave/delta) on step 143000
	+ 3 1.00007 5.49045e-06
	+ 4 109.47 0.000586214
	+---------------- Step 143000 ----- CPU = 413.7813 (sec) ----------------
	+TotEng = -3403.7951 KinEng = 652.1795 Temp = 300.5394
	+PotEng = -4055.9746 E_bond = 0.3781 E_angle = 2.0952
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7529
	+E_coul = 14820.8768 E_long = -19661.0777 Press = 514.8894
	+Volume = 10843.1666
	+SHAKE stats (type/ave/delta) on step 144000
	+ 3 1.00001 3.89858e-06
	+ 4 109.47 0.000385432
	+---------------- Step 144000 ----- CPU = 416.5255 (sec) ----------------
	+TotEng = -3348.7793 KinEng = 610.5846 Temp = 281.3715
	+PotEng = -3959.3639 E_bond = 2.7670 E_angle = 3.2757
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7164
	+E_coul = 14934.0335 E_long = -19660.1564 Press = 285.7944
	+Volume = 11195.6596
	+SHAKE stats (type/ave/delta) on step 145000
	+ 3 1.00004 1.11143e-05
	+ 4 109.47 0.000710027
	+---------------- Step 145000 ----- CPU = 419.2787 (sec) ----------------
	+TotEng = -3366.7825 KinEng = 663.4991 Temp = 305.7558
	+PotEng = -4030.2817 E_bond = 0.6107 E_angle = 1.5383
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.3616
	+E_coul = 14908.9917 E_long = -19659.7839 Press = -477.8017
	+Volume = 10743.5489
	+SHAKE stats (type/ave/delta) on step 146000
	+ 3 0.999967 4.17283e-06
	+ 4 109.47 0.000349364
	+---------------- Step 146000 ----- CPU = 422.0742 (sec) ----------------
	+TotEng = -3406.6421 KinEng = 622.3722 Temp = 286.8035
	+PotEng = -4029.0142 E_bond = 2.3503 E_angle = 1.4432
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3459
	+E_coul = 14865.1527 E_long = -19661.3064 Press = -81.3410
	+Volume = 10700.2869
	+SHAKE stats (type/ave/delta) on step 147000
	+ 3 1.00004 6.23928e-06
	+ 4 109.47 0.000575402
	+---------------- Step 147000 ----- CPU = 424.9273 (sec) ----------------
	+TotEng = -3358.9634 KinEng = 650.8788 Temp = 299.9401
	+PotEng = -4009.8422 E_bond = 1.1465 E_angle = 2.2949
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.9075
	+E_coul = 14899.1306 E_long = -19656.3217 Press = 303.2794
	+Volume = 10801.0390
	+SHAKE stats (type/ave/delta) on step 148000
	+ 3 1.00005 3.63649e-06
	+ 4 109.47 0.000374064
	+---------------- Step 148000 ----- CPU = 427.7562 (sec) ----------------
	+TotEng = -3331.9661 KinEng = 655.9377 Temp = 302.2713
	+PotEng = -3987.9038 E_bond = 1.6138 E_angle = 2.8048
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.7973
	+E_coul = 14903.3311 E_long = -19660.4507 Press = 554.2662
	+Volume = 10922.9907
	+SHAKE stats (type/ave/delta) on step 149000
	+ 3 1.00013 1.57867e-05
	+ 4 109.47 0.00156779
	+---------------- Step 149000 ----- CPU = 430.6150 (sec) ----------------
	+TotEng = -3361.0143 KinEng = 638.6898 Temp = 294.3231
	+PotEng = -3999.7041 E_bond = 3.0293 E_angle = 2.1948
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6280
	+E_coul = 14919.7514 E_long = -19658.3076 Press = -677.2225
	+Volume = 10963.1417
	+SHAKE stats (type/ave/delta) on step 150000
	+ 3 0.999892 9.01807e-06
	+ 4 109.47 0.00090011
	+---------------- Step 150000 ----- CPU = 433.4568 (sec) ----------------
	+TotEng = -3337.1051 KinEng = 645.9994 Temp = 297.6915
	+PotEng = -3983.1044 E_bond = 0.9927 E_angle = 2.5035
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9062
	+E_coul = 14977.3216 E_long = -19659.8284 Press = -998.9553
	+Volume = 10932.4991
	+SHAKE stats (type/ave/delta) on step 151000
	+ 3 1.00001 1.04155e-05
	+ 4 109.47 0.00116421
	+---------------- Step 151000 ----- CPU = 436.2796 (sec) ----------------
	+TotEng = -3366.4941 KinEng = 646.8977 Temp = 298.1054
	+PotEng = -4013.3917 E_bond = 2.2337 E_angle = 1.9227
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0372
	+E_coul = 14881.9602 E_long = -19658.5456 Press = -82.4569
	+Volume = 11278.5738
	+SHAKE stats (type/ave/delta) on step 152000
	+ 3 1.00011 6.73912e-06
	+ 4 109.47 0.000739635
	+---------------- Step 152000 ----- CPU = 439.0695 (sec) ----------------
	+TotEng = -3358.8031 KinEng = 632.7065 Temp = 291.5658
	+PotEng = -3991.5096 E_bond = 0.8479 E_angle = 3.2514
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4870
	+E_coul = 14913.0980 E_long = -19658.1938 Press = -94.3575
	+Volume = 10933.5095
	+SHAKE stats (type/ave/delta) on step 153000
	+ 3 1.00002 9.28389e-06
	+ 4 109.47 0.00106319
	+---------------- Step 153000 ----- CPU = 441.8476 (sec) ----------------
	+TotEng = -3322.0891 KinEng = 640.6446 Temp = 295.2239
	+PotEng = -3962.7338 E_bond = 2.0090 E_angle = 3.5121
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.2535
	+E_coul = 14962.5582 E_long = -19660.0665 Press = -766.5271
	+Volume = 11105.0047
	+SHAKE stats (type/ave/delta) on step 154000
	+ 3 1.00007 3.84743e-06
	+ 4 109.47 0.000390298
	+---------------- Step 154000 ----- CPU = 444.6146 (sec) ----------------
	+TotEng = -3336.1794 KinEng = 634.7696 Temp = 292.5165
	+PotEng = -3970.9490 E_bond = 0.5976 E_angle = 4.0289
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.2244
	+E_coul = 14975.9895 E_long = -19658.7893 Press = -630.4442
	+Volume = 11010.4875
	+SHAKE stats (type/ave/delta) on step 155000
	+ 3 1.00011 3.74624e-06
	+ 4 109.47 0.000377915
	+---------------- Step 155000 ----- CPU = 447.4201 (sec) ----------------
	+TotEng = -3359.3644 KinEng = 636.1437 Temp = 293.1497
	+PotEng = -3995.5081 E_bond = 2.5790 E_angle = 3.9699
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.5532
	+E_coul = 14929.9243 E_long = -19657.5345 Press = -463.4539
	+Volume = 11050.2078
	+SHAKE stats (type/ave/delta) on step 156000
	+ 3 0.999908 4.24867e-06
	+ 4 109.47 0.000410508
	+---------------- Step 156000 ----- CPU = 450.2599 (sec) ----------------
	+TotEng = -3374.1982 KinEng = 653.1318 Temp = 300.9783
	+PotEng = -4027.3299 E_bond = 1.5008 E_angle = 3.0005
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.0064
	+E_coul = 14831.5920 E_long = -19656.4297 Press = 432.4947
	+Volume = 10914.5452
	+SHAKE stats (type/ave/delta) on step 157000
	+ 3 1.00005 7.96652e-06
	+ 4 109.47 0.000583763
	+---------------- Step 157000 ----- CPU = 453.1238 (sec) ----------------
	+TotEng = -3321.8393 KinEng = 658.4472 Temp = 303.4277
	+PotEng = -3980.2866 E_bond = 2.1883 E_angle = 1.7379
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1372
	+E_coul = 14942.9870 E_long = -19662.3368 Press = -31.2892
	+Volume = 10831.6985
	+SHAKE stats (type/ave/delta) on step 158000
	+ 3 0.999986 8.19616e-06
	+ 4 109.47 0.00105104
	+---------------- Step 158000 ----- CPU = 456.1009 (sec) ----------------
	+TotEng = -3332.5639 KinEng = 676.5225 Temp = 311.7572
	+PotEng = -4009.0864 E_bond = 3.6872 E_angle = 2.1963
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.3403
	+E_coul = 14868.8494 E_long = -19660.1595 Press = 928.0474
	+Volume = 10837.1917
	+SHAKE stats (type/ave/delta) on step 159000
	+ 3 1 7.78193e-06
	+ 4 109.47 0.000577404
	+---------------- Step 159000 ----- CPU = 458.9435 (sec) ----------------
	+TotEng = -3399.4066 KinEng = 684.7182 Temp = 315.5340
	+PotEng = -4084.1247 E_bond = 0.7782 E_angle = 1.7012
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9302
	+E_coul = 14797.0264 E_long = -19658.5607 Press = 409.1778
	+Volume = 10550.5124
	+SHAKE stats (type/ave/delta) on step 160000
	+ 3 1.00002 7.13595e-06
	+ 4 109.47 0.000597131
	+---------------- Step 160000 ----- CPU = 461.8091 (sec) ----------------
	+TotEng = -3391.3312 KinEng = 657.9380 Temp = 303.1931
	+PotEng = -4049.2692 E_bond = 1.9939 E_angle = 2.6185
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.7801
	+E_coul = 14895.3845 E_long = -19659.0461 Press = -1162.8433
	+Volume = 10737.5778
	+SHAKE stats (type/ave/delta) on step 161000
	+ 3 0.999966 6.83235e-06
	+ 4 109.47 0.000797535
	+---------------- Step 161000 ----- CPU = 464.6462 (sec) ----------------
	+TotEng = -3359.8220 KinEng = 653.7544 Temp = 301.2652
	+PotEng = -4013.5765 E_bond = 3.1707 E_angle = 1.0356
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.7858
	+E_coul = 14843.0129 E_long = -19662.5815 Press = 1387.3917
	+Volume = 10736.8011
	+SHAKE stats (type/ave/delta) on step 162000
	+ 3 0.999928 1.16285e-05
	+ 4 109.47 0.000967873
	+---------------- Step 162000 ----- CPU = 467.4649 (sec) ----------------
	+TotEng = -3389.1338 KinEng = 629.9143 Temp = 290.2791
	+PotEng = -4019.0481 E_bond = 1.8854 E_angle = 1.9918
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.2794
	+E_coul = 14934.0600 E_long = -19660.2647 Press = -739.3613
	+Volume = 10828.9625
	+SHAKE stats (type/ave/delta) on step 163000
	+ 3 0.99996 1.19117e-05
	+ 4 109.47 0.00111141
	+---------------- Step 163000 ----- CPU = 470.3361 (sec) ----------------
	+TotEng = -3359.3468 KinEng = 663.6050 Temp = 305.8046
	+PotEng = -4022.9518 E_bond = 1.9972 E_angle = 2.8550
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9906
	+E_coul = 14900.6998 E_long = -19661.4944 Press = -601.9193
	+Volume = 10719.6658
	+SHAKE stats (type/ave/delta) on step 164000
	+ 3 1.00011 4.59021e-06
	+ 4 109.47 0.000433519
	+---------------- Step 164000 ----- CPU = 473.1813 (sec) ----------------
	+TotEng = -3381.7147 KinEng = 645.1355 Temp = 297.2934
	+PotEng = -4026.8502 E_bond = 3.3048 E_angle = 1.8025
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.2452
	+E_coul = 14852.9522 E_long = -19662.1549 Press = 447.6106
	+Volume = 10735.8703
	+SHAKE stats (type/ave/delta) on step 165000
	+ 3 0.999957 3.88014e-06
	+ 4 109.47 0.000452611
	+---------------- Step 165000 ----- CPU = 476.0140 (sec) ----------------
	+TotEng = -3373.3049 KinEng = 648.9734 Temp = 299.0620
	+PotEng = -4022.2783 E_bond = 1.4179 E_angle = 5.6884
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.9445
	+E_coul = 14870.0243 E_long = -19661.3534 Press = 643.9490
	+Volume = 10593.9170
	+SHAKE stats (type/ave/delta) on step 166000
	+ 3 1.00004 3.56161e-06
	+ 4 109.47 0.000380128
	+---------------- Step 166000 ----- CPU = 478.7729 (sec) ----------------
	+TotEng = -3371.0816 KinEng = 672.7190 Temp = 310.0045
	+PotEng = -4043.8006 E_bond = 3.7853 E_angle = 4.3805
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.1886
	+E_coul = 14816.8425 E_long = -19659.9976 Press = 737.3304
	+Volume = 10827.9619
	+SHAKE stats (type/ave/delta) on step 167000
	+ 3 0.999984 5.24415e-06
	+ 4 109.47 0.000473063
	+---------------- Step 167000 ----- CPU = 481.5921 (sec) ----------------
	+TotEng = -3375.1603 KinEng = 668.0290 Temp = 307.8433
	+PotEng = -4043.1893 E_bond = 1.3766 E_angle = 3.3827
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.4178
	+E_coul = 14826.1063 E_long = -19659.4728 Press = 333.3098
	+Volume = 10901.2392
	+SHAKE stats (type/ave/delta) on step 168000
	+ 3 0.999959 3.78728e-06
	+ 4 109.47 0.000356255
	+---------------- Step 168000 ----- CPU = 484.5041 (sec) ----------------
	+TotEng = -3271.8448 KinEng = 675.7699 Temp = 311.4104
	+PotEng = -3947.6146 E_bond = 1.6605 E_angle = 3.1445
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.4745
	+E_coul = 14990.5283 E_long = -19659.4224 Press = -649.8821
	+Volume = 11154.6398
	+SHAKE stats (type/ave/delta) on step 169000
	+ 3 1.00001 5.2443e-06
	+ 4 109.47 0.000549345
	+---------------- Step 169000 ----- CPU = 487.4203 (sec) ----------------
	+TotEng = -3406.8287 KinEng = 638.8282 Temp = 294.3868
	+PotEng = -4045.6569 E_bond = 3.4758 E_angle = 4.2149
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.8770
	+E_coul = 14820.5434 E_long = -19659.7679 Press = 451.0282
	+Volume = 10956.1334
	+SHAKE stats (type/ave/delta) on step 170000
	+ 3 0.999994 5.95582e-06
	+ 4 109.47 0.000485248
	+---------------- Step 170000 ----- CPU = 490.2189 (sec) ----------------
	+TotEng = -3373.1979 KinEng = 630.5830 Temp = 290.5873
	+PotEng = -4003.7809 E_bond = 1.8546 E_angle = 3.1629
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.3109
	+E_coul = 14914.6234 E_long = -19660.7327 Press = -295.7007
	+Volume = 11033.2100
	+SHAKE stats (type/ave/delta) on step 171000
	+ 3 1.00007 5.74627e-06
	+ 4 109.47 0.000478217
	+---------------- Step 171000 ----- CPU = 493.0045 (sec) ----------------
	+TotEng = -3376.6345 KinEng = 666.6413 Temp = 307.2038
	+PotEng = -4043.2758 E_bond = 1.7380 E_angle = 2.1979
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.5209
	+E_coul = 14801.7417 E_long = -19659.4743 Press = 729.0194
	+Volume = 10959.0037
	+SHAKE stats (type/ave/delta) on step 172000
	+ 3 1.00012 1.14642e-05
	+ 4 109.47 0.000967425
	+---------------- Step 172000 ----- CPU = 495.8187 (sec) ----------------
	+TotEng = -3374.3357 KinEng = 654.8660 Temp = 301.7774
	+PotEng = -4029.2017 E_bond = 1.5036 E_angle = 3.9766
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.5537
	+E_coul = 14913.0771 E_long = -19663.3127 Press = -736.8370
	+Volume = 10752.8507
	+SHAKE stats (type/ave/delta) on step 173000
	+ 3 1.00001 6.56029e-06
	+ 4 109.47 0.000635969
	+---------------- Step 173000 ----- CPU = 498.7069 (sec) ----------------
	+TotEng = -3389.5278 KinEng = 664.3654 Temp = 306.1550
	+PotEng = -4053.8932 E_bond = 2.1152 E_angle = 1.3228
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7913
	+E_coul = 14807.5413 E_long = -19662.6639 Press = 699.1520
	+Volume = 11008.2501
	+SHAKE stats (type/ave/delta) on step 174000
	+ 3 0.999959 4.46643e-06
	+ 4 109.47 0.000426321
	+---------------- Step 174000 ----- CPU = 501.5370 (sec) ----------------
	+TotEng = -3366.6312 KinEng = 660.3895 Temp = 304.3228
	+PotEng = -4027.0206 E_bond = 2.2211 E_angle = 3.1274
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.5374
	+E_coul = 14893.5765 E_long = -19661.4830 Press = -353.7406
	+Volume = 10949.3759
	+SHAKE stats (type/ave/delta) on step 175000
	+ 3 1.00006 6.02188e-06
	+ 4 109.47 0.000555384
	+---------------- Step 175000 ----- CPU = 504.2958 (sec) ----------------
	+TotEng = -3340.3695 KinEng = 683.4570 Temp = 314.9528
	+PotEng = -4023.8265 E_bond = 1.4370 E_angle = 2.3146
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.4190
	+E_coul = 14854.3908 E_long = -19658.3878 Press = 612.1355
	+Volume = 10780.8917
	+SHAKE stats (type/ave/delta) on step 176000
	+ 3 1.00006 4.95427e-06
	+ 4 109.47 0.000460893
	+---------------- Step 176000 ----- CPU = 507.0656 (sec) ----------------
	+TotEng = -3354.6619 KinEng = 635.6993 Temp = 292.9450
	+PotEng = -3990.3611 E_bond = 1.1150 E_angle = 0.9311
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.1701
	+E_coul = 14982.9770 E_long = -19658.5543 Press = -1488.9386
	+Volume = 11194.3994
	+SHAKE stats (type/ave/delta) on step 177000
	+ 3 0.999975 4.53779e-06
	+ 4 109.47 0.000474505
	+---------------- Step 177000 ----- CPU = 509.8678 (sec) ----------------
	+TotEng = -3324.7657 KinEng = 653.0550 Temp = 300.9429
	+PotEng = -3977.8207 E_bond = 2.8680 E_angle = 2.8383
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.0111
	+E_coul = 14961.1238 E_long = -19660.6619 Press = 160.0724
	+Volume = 10733.5672
	+SHAKE stats (type/ave/delta) on step 178000
	+ 3 0.999999 3.62234e-06
	+ 4 109.47 0.000402116
	+---------------- Step 178000 ----- CPU = 512.7514 (sec) ----------------
	+TotEng = -3349.6862 KinEng = 665.4461 Temp = 306.6530
	+PotEng = -4015.1323 E_bond = 0.4950 E_angle = 3.7576
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3041
	+E_coul = 14913.7766 E_long = -19660.4657 Press = -372.8585
	+Volume = 10920.3687
	+SHAKE stats (type/ave/delta) on step 179000
	+ 3 1.00002 1.35324e-05
	+ 4 109.47 0.000883816
	+---------------- Step 179000 ----- CPU = 515.7294 (sec) ----------------
	+TotEng = -3378.3721 KinEng = 651.9921 Temp = 300.4531
	+PotEng = -4030.3642 E_bond = 1.7310 E_angle = 2.4825
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4694
	+E_coul = 14880.3976 E_long = -19660.4447 Press = -698.4335
	+Volume = 11005.2307
	+SHAKE stats (type/ave/delta) on step 180000
	+ 3 0.999934 8.89177e-06
	+ 4 109.47 0.000787643
	+---------------- Step 180000 ----- CPU = 518.5002 (sec) ----------------
	+TotEng = -3412.9989 KinEng = 664.8666 Temp = 306.3859
	+PotEng = -4077.8655 E_bond = 1.4557 E_angle = 2.8758
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.2293
	+E_coul = 14808.4834 E_long = -19657.9096 Press = -385.6632
	+Volume = 10902.3421
	+SHAKE stats (type/ave/delta) on step 181000
	+ 3 1 8.42573e-06
	+ 4 109.47 0.000704698
	+---------------- Step 181000 ----- CPU = 521.2881 (sec) ----------------
	+TotEng = -3454.8784 KinEng = 641.5335 Temp = 295.6335
	+PotEng = -4096.4119 E_bond = 2.5992 E_angle = 0.9559
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.9799
	+E_coul = 14754.2511 E_long = -19663.1982 Press = 654.7967
	+Volume = 10707.9188
	+SHAKE stats (type/ave/delta) on step 182000
	+ 3 0.999937 5.21064e-06
	+ 4 109.47 0.000390266
	+---------------- Step 182000 ----- CPU = 524.1193 (sec) ----------------
	+TotEng = -3413.5590 KinEng = 649.1446 Temp = 299.1409
	+PotEng = -4062.7036 E_bond = 0.8528 E_angle = 2.8127
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 839.8613
	+E_coul = 14754.5337 E_long = -19660.7642 Press = 1774.6635
	+Volume = 10790.2314
	+SHAKE stats (type/ave/delta) on step 183000
	+ 3 1.00004 4.08773e-06
	+ 4 109.47 0.000396161
	+---------------- Step 183000 ----- CPU = 526.9424 (sec) ----------------
	+TotEng = -3304.6105 KinEng = 683.9061 Temp = 315.1598
	+PotEng = -3988.5165 E_bond = 0.9482 E_angle = 3.3145
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.3227
	+E_coul = 14988.6922 E_long = -19660.7941 Press = -1212.2021
	+Volume = 10804.6394
	+SHAKE stats (type/ave/delta) on step 184000
	+ 3 0.99997 1.29036e-05
	+ 4 109.47 0.00115095
	+---------------- Step 184000 ----- CPU = 529.6874 (sec) ----------------
	+TotEng = -3389.5555 KinEng = 631.2384 Temp = 290.8893
	+PotEng = -4020.7939 E_bond = 1.7207 E_angle = 3.2433
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3829
	+E_coul = 14935.9283 E_long = -19661.0691 Press = -866.5732
	+Volume = 10673.8657
	+SHAKE stats (type/ave/delta) on step 185000
	+ 3 1.00011 4.89012e-06
	+ 4 109.47 0.000389315
	+---------------- Step 185000 ----- CPU = 532.4280 (sec) ----------------
	+TotEng = -3374.7782 KinEng = 654.4280 Temp = 301.5756
	+PotEng = -4029.2062 E_bond = 2.2437 E_angle = 2.3011
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3400
	+E_coul = 14857.0355 E_long = -19661.1265 Press = 515.8396
	+Volume = 10808.5356
	+SHAKE stats (type/ave/delta) on step 186000
	+ 3 1.00004 4.12924e-06
	+ 4 109.47 0.000386083
	+---------------- Step 186000 ----- CPU = 535.1571 (sec) ----------------
	+TotEng = -3413.3386 KinEng = 630.1263 Temp = 290.3768
	+PotEng = -4043.4649 E_bond = 0.6828 E_angle = 2.6800
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3733
	+E_coul = 14840.1945 E_long = -19659.3956 Press = 92.6842
	+Volume = 10920.2777
	+SHAKE stats (type/ave/delta) on step 187000
	+ 3 1.00005 8.75526e-06
	+ 4 109.47 0.000555188
	+---------------- Step 187000 ----- CPU = 537.8751 (sec) ----------------
	+TotEng = -3345.2810 KinEng = 643.1992 Temp = 296.4011
	+PotEng = -3988.4802 E_bond = 1.2720 E_angle = 5.0280
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6983
	+E_coul = 14936.3759 E_long = -19661.8543 Press = -660.8484
	+Volume = 11086.8345
	+SHAKE stats (type/ave/delta) on step 188000
	+ 3 0.999898 5.16044e-06
	+ 4 109.47 0.000556949
	+---------------- Step 188000 ----- CPU = 540.6614 (sec) ----------------
	+TotEng = -3364.7365 KinEng = 643.9434 Temp = 296.7441
	+PotEng = -4008.6799 E_bond = 1.9051 E_angle = 2.6403
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9789
	+E_coul = 14906.0342 E_long = -19661.2384 Press = 209.7273
	+Volume = 10775.9316
	+SHAKE stats (type/ave/delta) on step 189000
	+ 3 0.999959 4.09299e-06
	+ 4 109.47 0.000375729
	+---------------- Step 189000 ----- CPU = 543.3715 (sec) ----------------
	+TotEng = -3389.8769 KinEng = 658.2249 Temp = 303.3253
	+PotEng = -4048.1019 E_bond = 0.8845 E_angle = 3.8065
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5694
	+E_coul = 14834.7453 E_long = -19659.1076 Press = -419.5110
	+Volume = 11268.2437
	+SHAKE stats (type/ave/delta) on step 190000
	+ 3 1.00006 1.11228e-05
	+ 4 109.47 0.000871196
	+---------------- Step 190000 ----- CPU = 546.2414 (sec) ----------------
	+TotEng = -3344.0295 KinEng = 683.6271 Temp = 315.0312
	+PotEng = -4027.6565 E_bond = 3.5981 E_angle = 2.8716
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7883
	+E_coul = 14868.0937 E_long = -19660.0082 Press = -298.2063
	+Volume = 11005.2609
	+SHAKE stats (type/ave/delta) on step 191000
	+ 3 1.00009 7.38632e-06
	+ 4 109.47 0.000571751
	+---------------- Step 191000 ----- CPU = 548.9945 (sec) ----------------
	+TotEng = -3342.6671 KinEng = 656.2429 Temp = 302.4120
	+PotEng = -3998.9100 E_bond = 2.1045 E_angle = 2.4439
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5152
	+E_coul = 14899.6056 E_long = -19659.5793 Press = 110.6726
	+Volume = 11112.5101
	+SHAKE stats (type/ave/delta) on step 192000
	+ 3 0.999932 9.7463e-06
	+ 4 109.47 0.00129009
	+---------------- Step 192000 ----- CPU = 551.7823 (sec) ----------------
	+TotEng = -3401.9701 KinEng = 629.2023 Temp = 289.9510
	+PotEng = -4031.1724 E_bond = 2.2957 E_angle = 6.5245
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.4198
	+E_coul = 14797.0040 E_long = -19660.4164 Press = 1314.6875
	+Volume = 10857.3591
	+SHAKE stats (type/ave/delta) on step 193000
	+ 3 1.00001 5.10895e-06
	+ 4 109.47 0.000442237
	+---------------- Step 193000 ----- CPU = 554.5179 (sec) ----------------
	+TotEng = -3368.2737 KinEng = 647.0186 Temp = 298.1612
	+PotEng = -4015.2923 E_bond = 1.8328 E_angle = 4.2528
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.5810
	+E_coul = 14946.4557 E_long = -19660.4146 Press = -1493.5148
	+Volume = 10924.6318
	+SHAKE stats (type/ave/delta) on step 194000
	+ 3 1.00007 4.29237e-06
	+ 4 109.47 0.000390515
	+---------------- Step 194000 ----- CPU = 557.2795 (sec) ----------------
	+TotEng = -3318.5638 KinEng = 691.7256 Temp = 318.7632
	+PotEng = -4010.2894 E_bond = 2.4981 E_angle = 2.2289
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.5140
	+E_coul = 14915.8431 E_long = -19661.3734 Press = -650.0844
	+Volume = 11128.2519
	+SHAKE stats (type/ave/delta) on step 195000
	+ 3 1.00012 5.30332e-06
	+ 4 109.47 0.000531929
	+---------------- Step 195000 ----- CPU = 560.0275 (sec) ----------------
	+TotEng = -3370.5476 KinEng = 651.6238 Temp = 300.2833
	+PotEng = -4022.1713 E_bond = 2.5760 E_angle = 3.9513
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.5104
	+E_coul = 14858.1040 E_long = -19663.3130 Press = 300.0592
	+Volume = 11186.3180
	+SHAKE stats (type/ave/delta) on step 196000
	+ 3 1.00006 5.18303e-06
	+ 4 109.47 0.000550277
	+---------------- Step 196000 ----- CPU = 562.7674 (sec) ----------------
	+TotEng = -3346.9759 KinEng = 621.2250 Temp = 286.2749
	+PotEng = -3968.2009 E_bond = 0.7588 E_angle = 3.7651
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.9793
	+E_coul = 14979.0578 E_long = -19657.7619 Press = -767.6229
	+Volume = 11041.5878
	+SHAKE stats (type/ave/delta) on step 197000
	+ 3 0.999946 9.41423e-06
	+ 4 109.47 0.000711487
	+---------------- Step 197000 ----- CPU = 565.5046 (sec) ----------------
	+TotEng = -3284.9453 KinEng = 696.3865 Temp = 320.9111
	+PotEng = -3981.3318 E_bond = 2.7536 E_angle = 1.9522
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.7002
	+E_coul = 14975.5163 E_long = -19658.2541 Press = -717.4402
	+Volume = 10724.5144
	+SHAKE stats (type/ave/delta) on step 198000
	+ 3 0.99991 1.40245e-05
	+ 4 109.47 0.00206325
	+---------------- Step 198000 ----- CPU = 568.3125 (sec) ----------------
	+TotEng = -3331.5290 KinEng = 669.5490 Temp = 308.5437
	+PotEng = -4001.0780 E_bond = 1.4047 E_angle = 1.9224
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.5541
	+E_coul = 14956.0578 E_long = -19661.0171 Press = -656.1728
	+Volume = 10904.2509
	+SHAKE stats (type/ave/delta) on step 199000
	+ 3 0.99993 8.35649e-06
	+ 4 109.47 0.00060275
	+---------------- Step 199000 ----- CPU = 571.0758 (sec) ----------------
	+TotEng = -3358.5069 KinEng = 658.0946 Temp = 303.2653
	+PotEng = -4016.6015 E_bond = 3.3520 E_angle = 1.4479
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.8928
	+E_coul = 14809.0938 E_long = -19659.3880 Press = 2005.6369
	+Volume = 10672.0837
	+SHAKE stats (type/ave/delta) on step 200000
	+ 3 0.999889 8.27986e-06
	+ 4 109.47 0.000683139
	+---------------- Step 200000 ----- CPU = 573.8493 (sec) ----------------
	+TotEng = -3388.6912 KinEng = 656.3001 Temp = 302.4383
	+PotEng = -4044.9912 E_bond = 1.8588 E_angle = 1.0911
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3618
	+E_coul = 14842.5492 E_long = -19661.8521 Press = -157.1481
	+Volume = 11167.1974
	+Loop time of 573.849 on 8 procs for 200000 steps with 1089 atoms
	+
	+Pair time (%) = 269.049 (46.885)
	+Bond time (%) = 0.215344 (0.0375263)
	+Kspce time (%) = 108.374 (18.8854)
	+Neigh time (%) = 38.9965 (6.79559)
	+Comm time (%) = 56.2015 (9.79377)
	+Outpt time (%) = 0.0101846 (0.00177478)
	+Other time (%) = 101.003 (17.6009)
	+
	+FFT time (% of Kspce) = 20.5475 (18.9598)
	+FFT Gflps 3d (1d only) = 5.33768 34.0723
	+
	+Nlocal: 136.125 ave 143 max 129 min
	+Histogram: 1 0 1 1 1 0 2 1 0 1
	+Nghost: 4141.5 ave 4199 max 4119 min
	+Histogram: 4 0 1 1 1 0 0 0 0 1
	+Neighs: 47821.9 ave 52991 max 44019 min
	+Histogram: 2 0 1 2 0 0 1 1 0 1
	+
	+Total # of neighbors = 382575
	+Ave neighs/atom = 351.309
	+Ave special neighs/atom = 2.04959
	+Neighbor list builds = 16562
	+Dangerous builds = 2762
	+reset_timestep 0
	+
	+variable dlambda equal 1.0
	+variable minusdl equal -1.0
	+variable dqC equal -0.24v_dlambda+0.48(1.0-v_dlambda)
	+variable dqH equal 0.06*v_dlambda
	+variable dqF equal -0.12*(1.0-v_dlambda)
	+
	+compute cFEP all fep ${temp} pair lj/cut/coul/long/soft lambda 2 45 v_dlambda pair lj/cut/coul/long/soft lambda 3 45 v_minusdl atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF
	+compute cFEP all fep 300 pair lj/cut/coul/long/soft lambda 2 45 v_dlambda pair lj/cut/coul/long/soft lambda 3 45 v_minusdl atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF
	+
	+fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar10.lmp
	+
	+
	+# compute cRDF all rdf 100 1 1
	+# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
	+
	+# compute cMSD all msd
	+# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+
	+dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	+dump dCONF all custom 5000 dump.lammpstrj id mol type element x y z ix iy iz
	+dump_modify dCONF element C H F H O
	+
	+# restart ${nrestart} restart.*.lmp
	+
	+run ${nsteps}
	+run 500000
	+PPPM initialization ...
	+ G vector (1/distance) = 0.266998
	+ grid = 12 12 12
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0265334
	+ estimated relative force accuracy = 7.99046e-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 2-2 4-5
	+ lj/cut/coul/long/soft lambda 3-3 4-5
	+ 1-1 charge
	+ 2-2 charge
	+ 3-3 charge
	+SHAKE stats (type/ave/delta) on step 0
	+ 3 0.999889 8.27986e-06
	+ 4 109.47 0.000683139
	+Memory usage per processor = 10.8915 Mbytes
	+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	+TotEng = -3388.4798 KinEng = 656.3001 Temp = 302.4383
	+PotEng = -4044.7798 E_bond = 1.8588 E_angle = 1.0911
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3618
	+E_coul = 14609.1965 E_long = -19428.2881 Press = -157.8588
	+Volume = 11167.1974
	+SHAKE stats (type/ave/delta) on step 1000
	+ 3 0.999979 3.47713e-06
	+ 4 109.47 0.000376549
	+---------------- Step 1000 ----- CPU = 2.4783 (sec) ----------------
	+TotEng = -3429.0321 KinEng = 634.4319 Temp = 292.3609
	+PotEng = -4063.4639 E_bond = 2.2957 E_angle = 2.1035
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.2409
	+E_coul = 14559.0044 E_long = -19424.1085 Press = 17.2487
	+Volume = 10978.8090
	+SHAKE stats (type/ave/delta) on step 2000
	+ 3 1.00006 4.48697e-06
	+ 4 109.47 0.000400401
	+---------------- Step 2000 ----- CPU = 4.9717 (sec) ----------------
	+TotEng = -3354.5785 KinEng = 656.1291 Temp = 302.3595
	+PotEng = -4010.7076 E_bond = 1.9847 E_angle = 2.1959
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3818
	+E_coul = 14656.2165 E_long = -19426.4865 Press = 14.0584
	+Volume = 11062.6378
	+SHAKE stats (type/ave/delta) on step 3000
	+ 3 0.999973 1.49435e-05
	+ 4 109.47 0.00100569
	+---------------- Step 3000 ----- CPU = 7.4722 (sec) ----------------
	+TotEng = -3313.8089 KinEng = 660.8627 Temp = 304.5409
	+PotEng = -3974.6716 E_bond = 1.6212 E_angle = 3.5918
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9332
	+E_coul = 14673.3294 E_long = -19426.1473 Press = 488.4326
	+Volume = 11024.6389
	+SHAKE stats (type/ave/delta) on step 4000
	+ 3 0.999931 3.97335e-06
	+ 4 109.47 0.000429017
	+---------------- Step 4000 ----- CPU = 9.9821 (sec) ----------------
	+TotEng = -3385.0949 KinEng = 644.2103 Temp = 296.8671
	+PotEng = -4029.3053 E_bond = 0.8695 E_angle = 3.6074
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6961
	+E_coul = 14635.3578 E_long = -19427.8361 Press = 10.3294
	+Volume = 10941.2405
	+SHAKE stats (type/ave/delta) on step 5000
	+ 3 0.999994 1.66039e-05
	+ 4 109.47 0.0016301
	+---------------- Step 5000 ----- CPU = 12.4507 (sec) ----------------
	+TotEng = -3329.1674 KinEng = 648.2475 Temp = 298.7275
	+PotEng = -3977.4149 E_bond = 1.5384 E_angle = 1.6399
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.9060
	+E_coul = 14666.1696 E_long = -19426.6689 Press = 742.2943
	+Volume = 10955.8628
	+SHAKE stats (type/ave/delta) on step 6000
	+ 3 1.00001 5.68754e-06
	+ 4 109.47 0.000524651
	+---------------- Step 6000 ----- CPU = 14.9139 (sec) ----------------
	+TotEng = -3386.4019 KinEng = 639.0540 Temp = 294.4909
	+PotEng = -4025.4559 E_bond = 1.9430 E_angle = 3.0699
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4720
	+E_coul = 14645.1673 E_long = -19427.1081 Press = -144.3711
	+Volume = 11060.5021
	+SHAKE stats (type/ave/delta) on step 7000
	+ 3 0.999952 5.73677e-06
	+ 4 109.47 0.000429182
	+---------------- Step 7000 ----- CPU = 17.3407 (sec) ----------------
	+TotEng = -3407.4218 KinEng = 659.8396 Temp = 304.0694
	+PotEng = -4067.2613 E_bond = 1.9660 E_angle = 3.3283
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.6640
	+E_coul = 14571.8726 E_long = -19428.0923 Press = 30.9816
	+Volume = 10943.6383
	+SHAKE stats (type/ave/delta) on step 8000
	+ 3 1.00006 5.01818e-06
	+ 4 109.47 0.000408806
	+---------------- Step 8000 ----- CPU = 19.8399 (sec) ----------------
	+TotEng = -3334.7811 KinEng = 676.9205 Temp = 311.9407
	+PotEng = -4011.7016 E_bond = 3.0132 E_angle = 3.1675
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.4886
	+E_coul = 14630.7295 E_long = -19425.1003 Press = 581.1002
	+Volume = 10892.0193
	+SHAKE stats (type/ave/delta) on step 9000
	+ 3 0.999973 4.7691e-06
	+ 4 109.47 0.000411357
	+---------------- Step 9000 ----- CPU = 22.3319 (sec) ----------------
	+TotEng = -3379.0520 KinEng = 652.6611 Temp = 300.7613
	+PotEng = -4031.7131 E_bond = 2.8009 E_angle = 2.8428
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8255
	+E_coul = 14620.1244 E_long = -19424.3067 Press = 22.4615
	+Volume = 10884.1324
	+SHAKE stats (type/ave/delta) on step 10000
	+ 3 1.00005 4.86711e-06
	+ 4 109.47 0.000439878
	+---------------- Step 10000 ----- CPU = 24.8890 (sec) ----------------
	+TotEng = -3329.6784 KinEng = 657.4253 Temp = 302.9568
	+PotEng = -3987.1037 E_bond = 2.2506 E_angle = 4.0576
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.3296
	+E_coul = 14733.5067 E_long = -19424.2482 Press = -1174.5981
	+Volume = 10969.7926
	+SHAKE stats (type/ave/delta) on step 11000
	+ 3 0.999986 7.64124e-06
	+ 4 109.47 0.000558216
	+---------------- Step 11000 ----- CPU = 27.6082 (sec) ----------------
	+TotEng = -3364.8863 KinEng = 694.3344 Temp = 319.9654
	+PotEng = -4059.2207 E_bond = 3.5446 E_angle = 1.7296
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.8266
	+E_coul = 14569.1314 E_long = -19423.4528 Press = 1347.0267
	+Volume = 10612.6724
	+SHAKE stats (type/ave/delta) on step 12000
	+ 3 1.00001 6.32633e-06
	+ 4 109.47 0.000441889
	+---------------- Step 12000 ----- CPU = 30.2051 (sec) ----------------
	+TotEng = -3354.4345 KinEng = 681.2846 Temp = 313.9517
	+PotEng = -4035.7191 E_bond = 1.6430 E_angle = 1.8645
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3509
	+E_coul = 14659.1099 E_long = -19427.6874 Press = -836.9563
	+Volume = 11152.9522
	+SHAKE stats (type/ave/delta) on step 13000
	+ 3 1.00006 8.21841e-06
	+ 4 109.47 0.000647654
	+---------------- Step 13000 ----- CPU = 32.8047 (sec) ----------------
	+TotEng = -3330.0900 KinEng = 654.2926 Temp = 301.5132
	+PotEng = -3984.3826 E_bond = 2.4154 E_angle = 3.4762
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9122
	+E_coul = 14698.2097 E_long = -19427.3960 Press = -207.9900
	+Volume = 10795.6233
	+SHAKE stats (type/ave/delta) on step 14000
	+ 3 1.00002 1.84924e-05
	+ 4 109.47 0.00165485
	+---------------- Step 14000 ----- CPU = 35.4346 (sec) ----------------
	+TotEng = -3362.8481 KinEng = 701.6048 Temp = 323.3157
	+PotEng = -4064.4529 E_bond = 2.4687 E_angle = 3.2724
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 827.0029
	+E_coul = 14529.2236 E_long = -19426.4206 Press = 1441.3134
	+Volume = 10741.8185
	+SHAKE stats (type/ave/delta) on step 15000
	+ 3 0.999933 1.06765e-05
	+ 4 109.47 0.0010846
	+---------------- Step 15000 ----- CPU = 38.0525 (sec) ----------------
	+TotEng = -3400.1700 KinEng = 660.3308 Temp = 304.2958
	+PotEng = -4060.5008 E_bond = 2.1033 E_angle = 4.5772
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.1298
	+E_coul = 14584.6958 E_long = -19429.0069 Press = -134.9203
	+Volume = 11027.5022
	+SHAKE stats (type/ave/delta) on step 16000
	+ 3 0.999979 7.1673e-06
	+ 4 109.47 0.000834789
	+---------------- Step 16000 ----- CPU = 40.6445 (sec) ----------------
	+TotEng = -3331.6054 KinEng = 650.1036 Temp = 299.5828
	+PotEng = -3981.7090 E_bond = 2.5835 E_angle = 4.6324
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3955
	+E_coul = 14720.7984 E_long = -19425.1187 Press = -784.7398
	+Volume = 11025.7076
	+SHAKE stats (type/ave/delta) on step 17000
	+ 3 0.999971 3.8163e-06
	+ 4 109.47 0.000621456
	+---------------- Step 17000 ----- CPU = 43.2749 (sec) ----------------
	+TotEng = -3368.9725 KinEng = 678.7620 Temp = 312.7893
	+PotEng = -4047.7346 E_bond = 1.1474 E_angle = 4.2101
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0509
	+E_coul = 14634.9117 E_long = -19426.0547 Press = -250.0736
	+Volume = 10882.1800
	+SHAKE stats (type/ave/delta) on step 18000
	+ 3 1.00003 6.42941e-06
	+ 4 109.47 0.000568091
	+---------------- Step 18000 ----- CPU = 45.8386 (sec) ----------------
	+TotEng = -3374.2507 KinEng = 636.6594 Temp = 293.3874
	+PotEng = -4010.9101 E_bond = 2.3719 E_angle = 3.0415
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.7604
	+E_coul = 14596.8487 E_long = -19423.9326 Press = 1066.0008
	+Volume = 11010.2092
	+SHAKE stats (type/ave/delta) on step 19000
	+ 3 1.00008 6.09148e-06
	+ 4 109.47 0.000547297
	+---------------- Step 19000 ----- CPU = 48.4671 (sec) ----------------
	+TotEng = -3330.1029 KinEng = 669.9890 Temp = 308.7465
	+PotEng = -4000.0919 E_bond = 2.2700 E_angle = 3.8415
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0528
	+E_coul = 14648.3508 E_long = -19427.6070 Press = 204.3974
	+Volume = 10886.9441
	+SHAKE stats (type/ave/delta) on step 20000
	+ 3 0.999998 1.20508e-05
	+ 4 109.47 0.000962876
	+---------------- Step 20000 ----- CPU = 51.0653 (sec) ----------------
	+TotEng = -3365.8045 KinEng = 679.7833 Temp = 313.2599
	+PotEng = -4045.5878 E_bond = 1.6224 E_angle = 3.9240
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.8129
	+E_coul = 14559.2609 E_long = -19423.2080 Press = 1470.6239
	+Volume = 10738.0974
	+SHAKE stats (type/ave/delta) on step 21000
	+ 3 1.00002 3.98584e-06
	+ 4 109.47 0.000385569
	+---------------- Step 21000 ----- CPU = 53.6437 (sec) ----------------
	+TotEng = -3373.6221 KinEng = 639.1793 Temp = 294.5486
	+PotEng = -4012.8013 E_bond = 1.0677 E_angle = 3.5036
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.2707
	+E_coul = 14683.1845 E_long = -19429.8278 Press = -150.3999
	+Volume = 10751.8484
	+SHAKE stats (type/ave/delta) on step 22000
	+ 3 1.00008 6.32293e-06
	+ 4 109.47 0.000609147
	+---------------- Step 22000 ----- CPU = 56.2769 (sec) ----------------
	+TotEng = -3377.0347 KinEng = 645.9841 Temp = 297.6844
	+PotEng = -4023.0188 E_bond = 3.1409 E_angle = 2.4844
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.8042
	+E_coul = 14601.4803 E_long = -19425.9286 Press = 393.5131
	+Volume = 10895.1958
	+SHAKE stats (type/ave/delta) on step 23000
	+ 3 1.00015 3.88514e-06
	+ 4 109.47 0.000377708
	+---------------- Step 23000 ----- CPU = 58.8607 (sec) ----------------
	+TotEng = -3384.1543 KinEng = 654.3495 Temp = 301.5394
	+PotEng = -4038.5037 E_bond = 1.7884 E_angle = 1.9531
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.8524
	+E_coul = 14662.7535 E_long = -19427.8511 Press = -831.8902
	+Volume = 10936.8758
	+SHAKE stats (type/ave/delta) on step 24000
	+ 3 0.999921 4.08643e-06
	+ 4 109.47 0.000453209
	+---------------- Step 24000 ----- CPU = 61.4601 (sec) ----------------
	+TotEng = -3384.0267 KinEng = 658.5831 Temp = 303.4903
	+PotEng = -4042.6097 E_bond = 3.5846 E_angle = 1.9204
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.2916
	+E_coul = 14629.0954 E_long = -19425.5018 Press = 235.6379
	+Volume = 10768.8640
	+SHAKE stats (type/ave/delta) on step 25000
	+ 3 1.00001 9.15553e-06
	+ 4 109.47 0.00106704
	+---------------- Step 25000 ----- CPU = 64.0430 (sec) ----------------
	+TotEng = -3418.6628 KinEng = 636.7184 Temp = 293.4146
	+PotEng = -4055.3812 E_bond = 1.6040 E_angle = 2.9675
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1154
	+E_coul = 14613.8343 E_long = -19426.9024 Press = -589.7720
	+Volume = 10878.8401
	+SHAKE stats (type/ave/delta) on step 26000
	+ 3 1.00002 9.80829e-06
	+ 4 109.47 0.000698703
	+---------------- Step 26000 ----- CPU = 66.6229 (sec) ----------------
	+TotEng = -3388.4187 KinEng = 637.6515 Temp = 293.8446
	+PotEng = -4026.0702 E_bond = 2.2530 E_angle = 2.8496
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.9431
	+E_coul = 14657.9909 E_long = -19427.1068 Press = -647.3656
	+Volume = 10847.0192
	+SHAKE stats (type/ave/delta) on step 27000
	+ 3 0.999906 6.00548e-06
	+ 4 109.47 0.000551438
	+---------------- Step 27000 ----- CPU = 69.2292 (sec) ----------------
	+TotEng = -3361.9040 KinEng = 685.9921 Temp = 316.1210
	+PotEng = -4047.8961 E_bond = 1.7011 E_angle = 2.5376
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.9649
	+E_coul = 14631.4863 E_long = -19427.5860 Press = -177.9037
	+Volume = 10742.9363
	+SHAKE stats (type/ave/delta) on step 28000
	+ 3 1.00007 7.42063e-06
	+ 4 109.47 0.000735473
	+---------------- Step 28000 ----- CPU = 71.8498 (sec) ----------------
	+TotEng = -3385.2554 KinEng = 617.7128 Temp = 284.6564
	+PotEng = -4002.9682 E_bond = 2.4845 E_angle = 2.8277
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3816
	+E_coul = 14682.0098 E_long = -19425.6719 Press = 43.7547
	+Volume = 10632.6032
	+SHAKE stats (type/ave/delta) on step 29000
	+ 3 1.00001 1.18289e-05
	+ 4 109.47 0.00105426
	+---------------- Step 29000 ----- CPU = 74.4623 (sec) ----------------
	+TotEng = -3397.5830 KinEng = 649.0025 Temp = 299.0754
	+PotEng = -4046.5854 E_bond = 2.1251 E_angle = 2.4480
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6852
	+E_coul = 14630.0572 E_long = -19425.9010 Press = -547.8514
	+Volume = 10846.9256
	+SHAKE stats (type/ave/delta) on step 30000
	+ 3 0.999901 7.77515e-06
	+ 4 109.47 0.0005263
	+---------------- Step 30000 ----- CPU = 77.0496 (sec) ----------------
	+TotEng = -3397.6460 KinEng = 643.6228 Temp = 296.5963
	+PotEng = -4041.2688 E_bond = 1.5963 E_angle = 2.1397
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6565
	+E_coul = 14631.6908 E_long = -19427.3521 Press = -189.5816
	+Volume = 10775.9083
	+SHAKE stats (type/ave/delta) on step 31000
	+ 3 0.999925 4.84461e-06
	+ 4 109.47 0.000339455
	+---------------- Step 31000 ----- CPU = 79.5985 (sec) ----------------
	+TotEng = -3333.3286 KinEng = 656.2544 Temp = 302.4173
	+PotEng = -3989.5831 E_bond = 3.1280 E_angle = 3.6660
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.2138
	+E_coul = 14624.2530 E_long = -19423.8438 Press = 1396.8811
	+Volume = 10865.1635
	+SHAKE stats (type/ave/delta) on step 32000
	+ 3 1.00001 6.73598e-06
	+ 4 109.47 0.00074957
	+---------------- Step 32000 ----- CPU = 82.1616 (sec) ----------------
	+TotEng = -3383.3367 KinEng = 637.0988 Temp = 293.5899
	+PotEng = -4020.4355 E_bond = 1.3971 E_angle = 3.4811
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.2878
	+E_coul = 14656.9820 E_long = -19426.5834 Press = -471.1754
	+Volume = 10939.7126
	+SHAKE stats (type/ave/delta) on step 33000
	+ 3 0.999928 6.21705e-06
	+ 4 109.47 0.00054235
	+---------------- Step 33000 ----- CPU = 84.8089 (sec) ----------------
	+TotEng = -3405.3943 KinEng = 634.3065 Temp = 292.3031
	+PotEng = -4039.7007 E_bond = 2.9235 E_angle = 2.4042
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.3954
	+E_coul = 14632.1936 E_long = -19424.6174 Press = -771.2157
	+Volume = 11133.5945
	+SHAKE stats (type/ave/delta) on step 34000
	+ 3 0.999972 4.27422e-06
	+ 4 109.47 0.000337838
	+---------------- Step 34000 ----- CPU = 87.6620 (sec) ----------------
	+TotEng = -3439.7995 KinEng = 656.1833 Temp = 302.3845
	+PotEng = -4095.9828 E_bond = 0.5107 E_angle = 3.9259
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.5544
	+E_coul = 14559.1873 E_long = -19426.1610 Press = -468.6261
	+Volume = 10966.4981
	+SHAKE stats (type/ave/delta) on step 35000
	+ 3 0.999986 7.99269e-06
	+ 4 109.47 0.000663344
	+---------------- Step 35000 ----- CPU = 90.3622 (sec) ----------------
	+TotEng = -3340.6832 KinEng = 638.4990 Temp = 294.2352
	+PotEng = -3979.1823 E_bond = 2.4459 E_angle = 3.2965
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.7645
	+E_coul = 14648.8063 E_long = -19425.4954 Press = 675.3312
	+Volume = 11237.0647
	+SHAKE stats (type/ave/delta) on step 36000
	+ 3 1.00005 4.13893e-06
	+ 4 109.47 0.000334428
	+---------------- Step 36000 ----- CPU = 93.1092 (sec) ----------------
	+TotEng = -3393.1942 KinEng = 617.7725 Temp = 284.6839
	+PotEng = -4010.9667 E_bond = 2.2650 E_angle = 1.5017
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.0275
	+E_coul = 14650.0612 E_long = -19426.8221 Press = -23.1818
	+Volume = 10880.2807
	+SHAKE stats (type/ave/delta) on step 37000
	+ 3 0.999959 1.42492e-05
	+ 4 109.47 0.00135311
	+---------------- Step 37000 ----- CPU = 95.8298 (sec) ----------------
	+TotEng = -3364.4265 KinEng = 671.9889 Temp = 309.6681
	+PotEng = -4036.4155 E_bond = 0.8864 E_angle = 3.4349
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.6436
	+E_coul = 14603.4366 E_long = -19425.8169 Press = 544.8320
	+Volume = 10763.5670
	+SHAKE stats (type/ave/delta) on step 38000
	+ 3 1.00002 5.73501e-06
	+ 4 109.47 0.00052244
	+---------------- Step 38000 ----- CPU = 98.5064 (sec) ----------------
	+TotEng = -3380.3195 KinEng = 632.7323 Temp = 291.5777
	+PotEng = -4013.0518 E_bond = 3.3012 E_angle = 2.2955
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.6949
	+E_coul = 14665.9489 E_long = -19427.2923 Press = -158.0007
	+Volume = 10896.5806
	+SHAKE stats (type/ave/delta) on step 39000
	+ 3 0.99992 6.89271e-06
	+ 4 109.47 0.000687847
	+---------------- Step 39000 ----- CPU = 101.1807 (sec) ----------------
	+TotEng = -3404.8093 KinEng = 636.9163 Temp = 293.5058
	+PotEng = -4041.7256 E_bond = 2.0470 E_angle = 4.5579
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.3076
	+E_coul = 14586.5451 E_long = -19425.1832 Press = 557.5980
	+Volume = 10776.6454
	+SHAKE stats (type/ave/delta) on step 40000
	+ 3 0.999976 4.9045e-06
	+ 4 109.47 0.000358688
	+---------------- Step 40000 ----- CPU = 103.8235 (sec) ----------------
	+TotEng = -3396.3315 KinEng = 630.8395 Temp = 290.7055
	+PotEng = -4027.1711 E_bond = 2.1469 E_angle = 2.4562
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.3436
	+E_coul = 14596.5507 E_long = -19426.6684 Press = 562.4941
	+Volume = 10911.4685
	+SHAKE stats (type/ave/delta) on step 41000
	+ 3 1.00005 1.20859e-05
	+ 4 109.47 0.000861364
	+---------------- Step 41000 ----- CPU = 106.4647 (sec) ----------------
	+TotEng = -3380.0493 KinEng = 640.8631 Temp = 295.3246
	+PotEng = -4020.9125 E_bond = 2.5801 E_angle = 2.6286
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.9629
	+E_coul = 14702.7579 E_long = -19427.8420 Press = -667.0707
	+Volume = 10743.8300
	+SHAKE stats (type/ave/delta) on step 42000
	+ 3 1.00017 3.70164e-06
	+ 4 109.47 0.000369327
	+---------------- Step 42000 ----- CPU = 109.1901 (sec) ----------------
	+TotEng = -3389.9014 KinEng = 637.5501 Temp = 293.7979
	+PotEng = -4027.4515 E_bond = 1.2998 E_angle = 4.2079
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.7783
	+E_coul = 14587.4550 E_long = -19427.1926 Press = 1511.6599
	+Volume = 10689.5983
	+SHAKE stats (type/ave/delta) on step 43000
	+ 3 0.999931 5.54606e-06
	+ 4 109.47 0.000561817
	+---------------- Step 43000 ----- CPU = 111.8856 (sec) ----------------
	+TotEng = -3294.6851 KinEng = 674.5913 Temp = 310.8673
	+PotEng = -3969.2764 E_bond = 1.5923 E_angle = 1.1709
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.2844
	+E_coul = 14758.0402 E_long = -19427.3643 Press = -1056.7850
	+Volume = 10947.9302
	+SHAKE stats (type/ave/delta) on step 44000
	+ 3 1.00004 5.91752e-06
	+ 4 109.47 0.000412091
	+---------------- Step 44000 ----- CPU = 114.5910 (sec) ----------------
	+TotEng = -3411.4002 KinEng = 654.4137 Temp = 301.5690
	+PotEng = -4065.8140 E_bond = 1.3482 E_angle = 3.0583
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9921
	+E_coul = 14608.1624 E_long = -19423.3750 Press = -379.0381
	+Volume = 10642.3299
	+SHAKE stats (type/ave/delta) on step 45000
	+ 3 0.999988 1.32953e-05
	+ 4 109.47 0.000783245
	+---------------- Step 45000 ----- CPU = 117.5010 (sec) ----------------
	+TotEng = -3404.7635 KinEng = 645.8997 Temp = 297.6456
	+PotEng = -4050.6632 E_bond = 1.4690 E_angle = 2.0049
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.1881
	+E_coul = 14588.8454 E_long = -19428.1706 Press = 528.4226
	+Volume = 10912.1817
	+SHAKE stats (type/ave/delta) on step 46000
	+ 3 0.999962 3.75741e-06
	+ 4 109.47 0.000376198
	+---------------- Step 46000 ----- CPU = 120.2811 (sec) ----------------
	+TotEng = -3321.1099 KinEng = 658.2088 Temp = 303.3179
	+PotEng = -3979.3186 E_bond = 0.7125 E_angle = 1.8442
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.2763
	+E_coul = 14754.6281 E_long = -19423.7797 Press = -1127.8255
	+Volume = 11109.2040
	+SHAKE stats (type/ave/delta) on step 47000
	+ 3 0.999889 6.89392e-06
	+ 4 109.47 0.000837091
	+---------------- Step 47000 ----- CPU = 123.0575 (sec) ----------------
	+TotEng = -3421.6743 KinEng = 613.1669 Temp = 282.5615
	+PotEng = -4034.8412 E_bond = 2.1117 E_angle = 2.6674
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.2888
	+E_coul = 14598.0889 E_long = -19425.9980 Press = 317.4196
	+Volume = 10871.5802
	+SHAKE stats (type/ave/delta) on step 48000
	+ 3 0.999937 4.22133e-06
	+ 4 109.47 0.000405927
	+---------------- Step 48000 ----- CPU = 125.7699 (sec) ----------------
	+TotEng = -3394.8839 KinEng = 649.4011 Temp = 299.2591
	+PotEng = -4044.2850 E_bond = 2.0354 E_angle = 1.7941
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.0279
	+E_coul = 14586.7727 E_long = -19426.9151 Press = 647.8519
	+Volume = 10809.0646
	+SHAKE stats (type/ave/delta) on step 49000
	+ 3 0.999969 1.23075e-05
	+ 4 109.47 0.000779364
	+---------------- Step 49000 ----- CPU = 128.4749 (sec) ----------------
	+TotEng = -3419.3955 KinEng = 615.9451 Temp = 283.8418
	+PotEng = -4035.3406 E_bond = 1.4366 E_angle = 2.5140
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.9714
	+E_coul = 14581.5500 E_long = -19424.8125 Press = 539.0222
	+Volume = 10987.8405
	+SHAKE stats (type/ave/delta) on step 50000
	+ 3 1.00002 4.92691e-06
	+ 4 109.47 0.000426134
	+---------------- Step 50000 ----- CPU = 131.1800 (sec) ----------------
	+TotEng = -3383.6750 KinEng = 657.2629 Temp = 302.8820
	+PotEng = -4040.9379 E_bond = 2.8681 E_angle = 2.2226
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.7975
	+E_coul = 14655.6966 E_long = -19427.5227 Press = -979.0397
	+Volume = 10928.1199
	+SHAKE stats (type/ave/delta) on step 51000
	+ 3 1.00002 6.77129e-06
	+ 4 109.47 0.000694432
	+---------------- Step 51000 ----- CPU = 133.9432 (sec) ----------------
	+TotEng = -3274.2016 KinEng = 679.2773 Temp = 313.0267
	+PotEng = -3953.4788 E_bond = 1.8867 E_angle = 2.9319
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.7656
	+E_coul = 14744.2043 E_long = -19425.2674 Press = -225.6287
	+Volume = 11098.4697
	+SHAKE stats (type/ave/delta) on step 52000
	+ 3 1.00002 4.26952e-06
	+ 4 109.47 0.000352763
	+---------------- Step 52000 ----- CPU = 136.7573 (sec) ----------------
	+TotEng = -3399.2232 KinEng = 644.5468 Temp = 297.0221
	+PotEng = -4043.7700 E_bond = 3.2518 E_angle = 3.4998
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8448
	+E_coul = 14621.3279 E_long = -19427.6944 Press = -40.0752
	+Volume = 10889.2017
	+SHAKE stats (type/ave/delta) on step 53000
	+ 3 1.0001 8.56196e-06
	+ 4 109.47 0.000529253
	+---------------- Step 53000 ----- CPU = 139.2414 (sec) ----------------
	+TotEng = -3356.3802 KinEng = 636.8444 Temp = 293.4727
	+PotEng = -3993.2246 E_bond = 1.3000 E_angle = 2.2696
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.8535
	+E_coul = 14683.9135 E_long = -19428.5612 Press = 194.2879
	+Volume = 10698.2876
	+SHAKE stats (type/ave/delta) on step 54000
	+ 3 1.00015 6.80929e-06
	+ 4 109.47 0.000812888
	+---------------- Step 54000 ----- CPU = 141.7570 (sec) ----------------
	+TotEng = -3394.6691 KinEng = 638.2357 Temp = 294.1138
	+PotEng = -4032.9048 E_bond = 2.6342 E_angle = 3.4654
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.6150
	+E_coul = 14667.4012 E_long = -19428.0206 Press = -734.8631
	+Volume = 10760.4549
	+SHAKE stats (type/ave/delta) on step 55000
	+ 3 0.999912 8.26938e-06
	+ 4 109.47 0.000618839
	+---------------- Step 55000 ----- CPU = 144.2951 (sec) ----------------
	+TotEng = -3367.7456 KinEng = 619.7937 Temp = 285.6153
	+PotEng = -3987.5393 E_bond = 3.3210 E_angle = 2.2712
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7719
	+E_coul = 14712.7092 E_long = -19426.6126 Press = -386.9844
	+Volume = 11011.7386
	+SHAKE stats (type/ave/delta) on step 56000
	+ 3 1.00006 4.95557e-06
	+ 4 109.47 0.000558246
	+---------------- Step 56000 ----- CPU = 147.1278 (sec) ----------------
	+TotEng = -3369.4239 KinEng = 668.9488 Temp = 308.2671
	+PotEng = -4038.3727 E_bond = 0.5523 E_angle = 2.6373
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6530
	+E_coul = 14614.3893 E_long = -19428.6046 Press = 228.7249
	+Volume = 10887.9008
	+SHAKE stats (type/ave/delta) on step 57000
	+ 3 0.999979 5.02833e-06
	+ 4 109.47 0.000386864
	+---------------- Step 57000 ----- CPU = 149.7088 (sec) ----------------
	+TotEng = -3411.1689 KinEng = 648.6901 Temp = 298.9314
	+PotEng = -4059.8590 E_bond = 3.8425 E_angle = 2.0366
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.5876
	+E_coul = 14653.5238 E_long = -19426.8496 Press = -1853.2074
	+Volume = 10931.1851
	+SHAKE stats (type/ave/delta) on step 58000
	+ 3 0.999998 7.38547e-06
	+ 4 109.47 0.000724492
	+---------------- Step 58000 ----- CPU = 152.2996 (sec) ----------------
	+TotEng = -3419.2636 KinEng = 630.7596 Temp = 290.6687
	+PotEng = -4050.0232 E_bond = 1.1026 E_angle = 1.0460
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6741
	+E_coul = 14613.8856 E_long = -19427.7315 Press = 378.5653
	+Volume = 10667.7916
	+SHAKE stats (type/ave/delta) on step 59000
	+ 3 0.999918 6.47955e-06
	+ 4 109.47 0.000783759
	+---------------- Step 59000 ----- CPU = 154.8987 (sec) ----------------
	+TotEng = -3375.7296 KinEng = 639.2839 Temp = 294.5968
	+PotEng = -4015.0135 E_bond = 3.3796 E_angle = 3.8342
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4038
	+E_coul = 14642.0502 E_long = -19424.6813 Press = 268.9799
	+Volume = 10930.4634
	+SHAKE stats (type/ave/delta) on step 60000
	+ 3 1.00002 1.25012e-05
	+ 4 109.47 0.00143229
	+---------------- Step 60000 ----- CPU = 157.4997 (sec) ----------------
	+TotEng = -3322.6266 KinEng = 649.8620 Temp = 299.4715
	+PotEng = -3972.4886 E_bond = 1.5503 E_angle = 2.6493
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.1032
	+E_coul = 14658.8917 E_long = -19426.6831 Press = 1081.7507
	+Volume = 10948.2669
	+SHAKE stats (type/ave/delta) on step 61000
	+ 3 1.00001 4.93758e-06
	+ 4 109.47 0.000585531
	+---------------- Step 61000 ----- CPU = 160.1273 (sec) ----------------
	+TotEng = -3388.5065 KinEng = 656.3409 Temp = 302.4571
	+PotEng = -4044.8474 E_bond = 3.3243 E_angle = 2.2779
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7150
	+E_coul = 14651.2678 E_long = -19425.4323 Press = -1241.5478
	+Volume = 10814.9521
	+SHAKE stats (type/ave/delta) on step 62000
	+ 3 1.0001 1.71719e-05
	+ 4 109.47 0.0011541
	+---------------- Step 62000 ----- CPU = 162.7826 (sec) ----------------
	+TotEng = -3351.0531 KinEng = 669.4497 Temp = 308.4979
	+PotEng = -4020.5028 E_bond = 1.1249 E_angle = 3.7056
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1083
	+E_coul = 14657.9025 E_long = -19426.3442 Press = -104.0046
	+Volume = 10883.2294
	+SHAKE stats (type/ave/delta) on step 63000
	+ 3 1.00018 1.07642e-05
	+ 4 109.47 0.000958767
	+---------------- Step 63000 ----- CPU = 165.4243 (sec) ----------------
	+TotEng = -3418.1888 KinEng = 654.9394 Temp = 301.8113
	+PotEng = -4073.1282 E_bond = 4.0956 E_angle = 1.8774
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7059
	+E_coul = 14590.4760 E_long = -19427.2832 Press = -94.7912
	+Volume = 10695.7099
	+SHAKE stats (type/ave/delta) on step 64000
	+ 3 0.999986 3.80392e-06
	+ 4 109.47 0.000420677
	+---------------- Step 64000 ----- CPU = 168.0512 (sec) ----------------
	+TotEng = -3387.2986 KinEng = 633.6284 Temp = 291.9907
	+PotEng = -4020.9270 E_bond = 0.9109 E_angle = 1.7528
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8716
	+E_coul = 14618.3466 E_long = -19422.8089 Press = 205.2014
	+Volume = 11030.5887
	+SHAKE stats (type/ave/delta) on step 65000
	+ 3 0.999964 8.20489e-06
	+ 4 109.47 0.000622986
	+---------------- Step 65000 ----- CPU = 170.6882 (sec) ----------------
	+TotEng = -3369.0294 KinEng = 661.8702 Temp = 305.0051
	+PotEng = -4030.8995 E_bond = 2.4052 E_angle = 1.7713
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.9738
	+E_coul = 14600.0378 E_long = -19426.0876 Press = 173.1189
	+Volume = 10996.4288
	+SHAKE stats (type/ave/delta) on step 66000
	+ 3 0.999945 4.26771e-06
	+ 4 109.47 0.000547614
	+---------------- Step 66000 ----- CPU = 173.3528 (sec) ----------------
	+TotEng = -3335.7846 KinEng = 673.1584 Temp = 310.2070
	+PotEng = -4008.9430 E_bond = 1.9397 E_angle = 3.0989
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5282
	+E_coul = 14636.2122 E_long = -19423.7221 Press = 599.3666
	+Volume = 10904.3438
	+SHAKE stats (type/ave/delta) on step 67000
	+ 3 1.00001 5.73276e-06
	+ 4 109.47 0.000592413
	+---------------- Step 67000 ----- CPU = 176.0789 (sec) ----------------
	+TotEng = -3440.8561 KinEng = 626.8208 Temp = 288.8535
	+PotEng = -4067.6769 E_bond = 2.9746 E_angle = 2.4107
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.6983
	+E_coul = 14529.8754 E_long = -19424.6359 Press = 1189.0385
	+Volume = 10844.9512
	+SHAKE stats (type/ave/delta) on step 68000
	+ 3 1.00011 1.06156e-05
	+ 4 109.47 0.00110691
	+---------------- Step 68000 ----- CPU = 178.7617 (sec) ----------------
	+TotEng = -3366.5234 KinEng = 697.4409 Temp = 321.3970
	+PotEng = -4063.9643 E_bond = 1.5244 E_angle = 2.7193
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3795
	+E_coul = 14596.5327 E_long = -19427.1203 Press = -177.3183
	+Volume = 10902.5989
	+SHAKE stats (type/ave/delta) on step 69000
	+ 3 0.999942 3.47618e-06
	+ 4 109.47 0.000404269
	+---------------- Step 69000 ----- CPU = 181.3972 (sec) ----------------
	+TotEng = -3418.7512 KinEng = 634.1870 Temp = 292.2481
	+PotEng = -4052.9382 E_bond = 2.8544 E_angle = 2.6462
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.8322
	+E_coul = 14608.4746 E_long = -19427.7456 Press = -589.4230
	+Volume = 10935.9047
	+SHAKE stats (type/ave/delta) on step 70000
	+ 3 1.00004 2.46466e-05
	+ 4 109.47 0.00152021
	+---------------- Step 70000 ----- CPU = 184.0500 (sec) ----------------
	+TotEng = -3401.0273 KinEng = 668.4989 Temp = 308.0598
	+PotEng = -4069.5262 E_bond = 1.3368 E_angle = 2.2952
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.7010
	+E_coul = 14551.1645 E_long = -19428.0237 Press = 786.4115
	+Volume = 10652.2347
	+SHAKE stats (type/ave/delta) on step 71000
	+ 3 0.999896 5.17772e-06
	+ 4 109.47 0.000509359
	+---------------- Step 71000 ----- CPU = 186.6915 (sec) ----------------
	+TotEng = -3360.3577 KinEng = 658.6766 Temp = 303.5335
	+PotEng = -4019.0343 E_bond = 3.3417 E_angle = 1.9509
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.7386
	+E_coul = 14588.5715 E_long = -19423.6370 Press = 1588.5661
	+Volume = 10651.0552
	+SHAKE stats (type/ave/delta) on step 72000
	+ 3 0.99994 4.31392e-06
	+ 4 109.47 0.00040157
	+---------------- Step 72000 ----- CPU = 189.2975 (sec) ----------------
	+TotEng = -3352.0099 KinEng = 658.9162 Temp = 303.6439
	+PotEng = -4010.9261 E_bond = 1.1824 E_angle = 2.3798
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.4874
	+E_coul = 14637.6948 E_long = -19425.6705 Press = 395.2583
	+Volume = 11006.0797
	+SHAKE stats (type/ave/delta) on step 73000
	+ 3 1.00009 4.79939e-06
	+ 4 109.47 0.000436209
	+---------------- Step 73000 ----- CPU = 192.1042 (sec) ----------------
	+TotEng = -3439.8566 KinEng = 634.4895 Temp = 292.3875
	+PotEng = -4074.3461 E_bond = 1.8944 E_angle = 1.4278
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.3265
	+E_coul = 14546.3502 E_long = -19429.3450 Press = 261.4613
	+Volume = 10931.8966
	+SHAKE stats (type/ave/delta) on step 74000
	+ 3 1.00004 6.0131e-06
	+ 4 109.47 0.000518345
	+---------------- Step 74000 ----- CPU = 194.7270 (sec) ----------------
	+TotEng = -3349.5286 KinEng = 638.2640 Temp = 294.1268
	+PotEng = -3987.7926 E_bond = 0.7486 E_angle = 3.4311
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7256
	+E_coul = 14672.9325 E_long = -19426.6304 Press = 307.5973
	+Volume = 11001.8880
	+SHAKE stats (type/ave/delta) on step 75000
	+ 3 1.00003 4.07555e-06
	+ 4 109.47 0.000374302
	+---------------- Step 75000 ----- CPU = 197.3754 (sec) ----------------
	+TotEng = -3363.5483 KinEng = 652.5934 Temp = 300.7302
	+PotEng = -4016.1417 E_bond = 2.5586 E_angle = 4.0672
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4166
	+E_coul = 14656.5755 E_long = -19427.7596 Press = 173.2964
	+Volume = 10776.6601
	+SHAKE stats (type/ave/delta) on step 76000
	+ 3 1.00006 3.45717e-06
	+ 4 109.47 0.000355553
	+---------------- Step 76000 ----- CPU = 200.1320 (sec) ----------------
	+TotEng = -3427.2183 KinEng = 618.3374 Temp = 284.9442
	+PotEng = -4045.5557 E_bond = 2.5297 E_angle = 2.9763
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1026
	+E_coul = 14621.5988 E_long = -19425.7632 Press = -238.2817
	+Volume = 10853.5506
	+SHAKE stats (type/ave/delta) on step 77000
	+ 3 1.00005 7.61531e-06
	+ 4 109.47 0.000630387
	+---------------- Step 77000 ----- CPU = 203.0633 (sec) ----------------
	+TotEng = -3386.4716 KinEng = 625.6572 Temp = 288.3173
	+PotEng = -4012.1288 E_bond = 0.4600 E_angle = 3.3531
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9462
	+E_coul = 14712.7319 E_long = -19426.6201 Press = -1190.3438
	+Volume = 10960.7767
	+SHAKE stats (type/ave/delta) on step 78000
	+ 3 0.999964 9.38968e-06
	+ 4 109.47 0.00115309
	+---------------- Step 78000 ----- CPU = 205.9371 (sec) ----------------
	+TotEng = -3374.2972 KinEng = 635.9392 Temp = 293.0555
	+PotEng = -4010.2364 E_bond = 1.2092 E_angle = 2.2828
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7779
	+E_coul = 14657.7866 E_long = -19428.2928 Press = -153.1439
	+Volume = 11135.3637
	+SHAKE stats (type/ave/delta) on step 79000
	+ 3 1.00003 5.51086e-06
	+ 4 109.47 0.000490558
	+---------------- Step 79000 ----- CPU = 208.6187 (sec) ----------------
	+TotEng = -3320.6839 KinEng = 658.1642 Temp = 303.2973
	+PotEng = -3978.8482 E_bond = 1.5637 E_angle = 2.2153
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.7483
	+E_coul = 14649.3170 E_long = -19426.6924 Press = 1299.5509
	+Volume = 10816.2243
	+SHAKE stats (type/ave/delta) on step 80000
	+ 3 0.999939 6.44079e-06
	+ 4 109.47 0.000716989
	+---------------- Step 80000 ----- CPU = 211.2484 (sec) ----------------
	+TotEng = -3395.2736 KinEng = 643.2278 Temp = 296.4143
	+PotEng = -4038.5014 E_bond = 1.3134 E_angle = 3.0985
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1310
	+E_coul = 14650.8542 E_long = -19424.8985 Press = -706.8519
	+Volume = 10866.5081
	+SHAKE stats (type/ave/delta) on step 81000
	+ 3 0.999956 7.81353e-06
	+ 4 109.47 0.000754281
	+---------------- Step 81000 ----- CPU = 213.8808 (sec) ----------------
	+TotEng = -3402.1934 KinEng = 675.7147 Temp = 311.3850
	+PotEng = -4077.9080 E_bond = 1.5571 E_angle = 4.0039
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.0038
	+E_coul = 14583.6742 E_long = -19427.1471 Press = -37.8110
	+Volume = 10832.1662
	+SHAKE stats (type/ave/delta) on step 82000
	+ 3 1.00006 5.67215e-06
	+ 4 109.47 0.000485353
	+---------------- Step 82000 ----- CPU = 216.6788 (sec) ----------------
	+TotEng = -3394.3636 KinEng = 648.3988 Temp = 298.7972
	+PotEng = -4042.7624 E_bond = 1.5081 E_angle = 3.0662
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0102
	+E_coul = 14643.2218 E_long = -19428.5687 Press = -1021.4695
	+Volume = 11050.4061
	+SHAKE stats (type/ave/delta) on step 83000
	+ 3 1.00005 4.63117e-06
	+ 4 109.47 0.000440701
	+---------------- Step 83000 ----- CPU = 219.4365 (sec) ----------------
	+TotEng = -3343.4532 KinEng = 655.5761 Temp = 302.1047
	+PotEng = -3999.0294 E_bond = 2.6100 E_angle = 3.8361
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3930
	+E_coul = 14667.2516 E_long = -19427.1200 Press = -210.6635
	+Volume = 11020.4491
	+SHAKE stats (type/ave/delta) on step 84000
	+ 3 0.999924 8.64331e-06
	+ 4 109.47 0.000762706
	+---------------- Step 84000 ----- CPU = 222.1769 (sec) ----------------
	+TotEng = -3377.6259 KinEng = 617.8364 Temp = 284.7133
	+PotEng = -3995.4623 E_bond = 1.0509 E_angle = 6.7609
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.6176
	+E_coul = 14717.4032 E_long = -19425.2950 Press = -915.5246
	+Volume = 10967.0732
	+SHAKE stats (type/ave/delta) on step 85000
	+ 3 0.999942 4.55961e-06
	+ 4 109.47 0.000387568
	+---------------- Step 85000 ----- CPU = 225.0715 (sec) ----------------
	+TotEng = -3420.6557 KinEng = 630.6749 Temp = 290.6296
	+PotEng = -4051.3305 E_bond = 0.9297 E_angle = 2.0687
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.2119
	+E_coul = 14578.2589 E_long = -19425.7997 Press = 882.7440
	+Volume = 10704.7988
	+SHAKE stats (type/ave/delta) on step 86000
	+ 3 0.999968 6.64792e-06
	+ 4 109.47 0.000521531
	+---------------- Step 86000 ----- CPU = 227.7922 (sec) ----------------
	+TotEng = -3373.4223 KinEng = 653.5472 Temp = 301.1697
	+PotEng = -4026.9695 E_bond = 1.9813 E_angle = 3.1495
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9851
	+E_coul = 14673.3911 E_long = -19425.4766 Press = -1321.0561
	+Volume = 11086.5857
	+SHAKE stats (type/ave/delta) on step 87000
	+ 3 0.999941 1.17869e-05
	+ 4 109.47 0.00101177
	+---------------- Step 87000 ----- CPU = 230.3779 (sec) ----------------
	+TotEng = -3390.7650 KinEng = 674.6837 Temp = 310.9099
	+PotEng = -4065.4487 E_bond = 1.2054 E_angle = 4.1566
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5030
	+E_coul = 14574.9972 E_long = -19425.3108 Press = -81.8083
	+Volume = 11119.0221
	+SHAKE stats (type/ave/delta) on step 88000
	+ 3 1.0001 5.68647e-06
	+ 4 109.47 0.000574282
	+---------------- Step 88000 ----- CPU = 233.0041 (sec) ----------------
	+TotEng = -3355.0192 KinEng = 653.9939 Temp = 301.3756
	+PotEng = -4009.0131 E_bond = 2.4597 E_angle = 2.9998
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7011
	+E_coul = 14698.5035 E_long = -19424.6773 Press = -673.4820
	+Volume = 10831.3241
	+SHAKE stats (type/ave/delta) on step 89000
	+ 3 1.00007 5.75698e-06
	+ 4 109.47 0.000489698
	+---------------- Step 89000 ----- CPU = 235.8153 (sec) ----------------
	+TotEng = -3377.4651 KinEng = 667.4331 Temp = 307.5686
	+PotEng = -4044.8982 E_bond = 0.7376 E_angle = 1.8258
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.3639
	+E_coul = 14588.4568 E_long = -19425.2823 Press = 590.3735
	+Volume = 10873.4039
	+SHAKE stats (type/ave/delta) on step 90000
	+ 3 0.999919 8.92467e-06
	+ 4 109.47 0.000621218
	+---------------- Step 90000 ----- CPU = 238.5932 (sec) ----------------
	+TotEng = -3404.1434 KinEng = 633.5668 Temp = 291.9623
	+PotEng = -4037.7101 E_bond = 2.2581 E_angle = 4.4760
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.0562
	+E_coul = 14630.1802 E_long = -19429.6806 Press = -255.1651
	+Volume = 10864.3384
	+SHAKE stats (type/ave/delta) on step 91000
	+ 3 1 4.57698e-06
	+ 4 109.47 0.000421596
	+---------------- Step 91000 ----- CPU = 241.3182 (sec) ----------------
	+TotEng = -3392.6748 KinEng = 666.3747 Temp = 307.0809
	+PotEng = -4059.0496 E_bond = 1.9273 E_angle = 2.8640
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.5062
	+E_coul = 14651.4888 E_long = -19426.8359 Press = -1045.3867
	+Volume = 10988.1050
	+SHAKE stats (type/ave/delta) on step 92000
	+ 3 0.999993 9.23607e-06
	+ 4 109.47 0.00103978
	+---------------- Step 92000 ----- CPU = 244.0257 (sec) ----------------
	+TotEng = -3413.8432 KinEng = 650.3486 Temp = 299.6957
	+PotEng = -4064.1918 E_bond = 1.1902 E_angle = 3.0804
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.1772
	+E_coul = 14631.1390 E_long = -19422.7785 Press = -1076.3904
	+Volume = 10891.5031
	+SHAKE stats (type/ave/delta) on step 93000
	+ 3 0.999961 9.44935e-06
	+ 4 109.47 0.000911104
	+---------------- Step 93000 ----- CPU = 246.8412 (sec) ----------------
	+TotEng = -3348.9231 KinEng = 659.8898 Temp = 304.0925
	+PotEng = -4008.8129 E_bond = 1.9665 E_angle = 2.1032
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.2685
	+E_coul = 14678.8382 E_long = -19423.9894 Press = -255.7221
	+Volume = 10815.8548
	+SHAKE stats (type/ave/delta) on step 94000
	+ 3 0.999997 3.69427e-06
	+ 4 109.47 0.000344292
	+---------------- Step 94000 ----- CPU = 249.4722 (sec) ----------------
	+TotEng = -3395.3386 KinEng = 639.2618 Temp = 294.5866
	+PotEng = -4034.6004 E_bond = 0.8895 E_angle = 3.1548
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0054
	+E_coul = 14626.9655 E_long = -19424.6155 Press = -68.3007
	+Volume = 10672.8364
	+SHAKE stats (type/ave/delta) on step 95000
	+ 3 1.00005 1.02656e-05
	+ 4 109.47 0.00110504
	+---------------- Step 95000 ----- CPU = 252.1551 (sec) ----------------
	+TotEng = -3380.4835 KinEng = 617.1030 Temp = 284.3754
	+PotEng = -3997.5865 E_bond = 1.9837 E_angle = 2.4767
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1999
	+E_coul = 14666.0365 E_long = -19428.2833 Press = 724.0764
	+Volume = 10785.9308
	+SHAKE stats (type/ave/delta) on step 96000
	+ 3 0.999943 5.09579e-06
	+ 4 109.47 0.000370181
	+---------------- Step 96000 ----- CPU = 254.8050 (sec) ----------------
	+TotEng = -3317.3454 KinEng = 662.6374 Temp = 305.3587
	+PotEng = -3979.9828 E_bond = 0.6112 E_angle = 2.5669
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.1105
	+E_coul = 14792.1610 E_long = -19427.4323 Press = -1475.5859
	+Volume = 10748.2362
	+SHAKE stats (type/ave/delta) on step 97000
	+ 3 0.999993 5.02593e-06
	+ 4 109.47 0.000600014
	+---------------- Step 97000 ----- CPU = 257.5362 (sec) ----------------
	+TotEng = -3331.3299 KinEng = 674.9615 Temp = 311.0379
	+PotEng = -4006.2914 E_bond = 3.6121 E_angle = 0.5999
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8764
	+E_coul = 14658.0712 E_long = -19427.4510 Press = -2.1690
	+Volume = 10804.5959
	+SHAKE stats (type/ave/delta) on step 98000
	+ 3 1.0001 6.11417e-06
	+ 4 109.47 0.000600641
	+---------------- Step 98000 ----- CPU = 260.1776 (sec) ----------------
	+TotEng = -3374.9870 KinEng = 630.8880 Temp = 290.7278
	+PotEng = -4005.8750 E_bond = 1.4154 E_angle = 2.5997
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.4118
	+E_coul = 14639.0965 E_long = -19426.3984 Press = 552.4966
	+Volume = 10732.7575
	+SHAKE stats (type/ave/delta) on step 99000
	+ 3 1.0001 3.57458e-06
	+ 4 109.47 0.000393725
	+---------------- Step 99000 ----- CPU = 262.8265 (sec) ----------------
	+TotEng = -3405.5589 KinEng = 607.4051 Temp = 279.9063
	+PotEng = -4012.9640 E_bond = 3.4176 E_angle = 1.6841
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.9921
	+E_coul = 14621.7786 E_long = -19427.8364 Press = 875.5047
	+Volume = 10805.4416
	+SHAKE stats (type/ave/delta) on step 100000
	+ 3 1 6.34833e-06
	+ 4 109.47 0.000543355
	+---------------- Step 100000 ----- CPU = 265.5730 (sec) ----------------
	+TotEng = -3346.1107 KinEng = 688.1627 Temp = 317.1213
	+PotEng = -4034.2734 E_bond = 1.8054 E_angle = 2.0614
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5936
	+E_coul = 14631.9176 E_long = -19426.6514 Press = 275.7060
	+Volume = 10827.0828
	+SHAKE stats (type/ave/delta) on step 101000
	+ 3 0.999958 9.75043e-06
	+ 4 109.47 0.00100928
	+---------------- Step 101000 ----- CPU = 268.2759 (sec) ----------------
	+TotEng = -3320.7202 KinEng = 691.2906 Temp = 318.5627
	+PotEng = -4012.0107 E_bond = 2.8473 E_angle = 2.6955
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.5111
	+E_coul = 14695.9213 E_long = -19424.9860 Press = -913.2592
	+Volume = 10884.8973
	+SHAKE stats (type/ave/delta) on step 102000
	+ 3 0.999924 3.96696e-06
	+ 4 109.47 0.000388507
	+---------------- Step 102000 ----- CPU = 270.8730 (sec) ----------------
	+TotEng = -3360.1975 KinEng = 632.4022 Temp = 291.4256
	+PotEng = -3992.5998 E_bond = 1.7333 E_angle = 2.3837
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7290
	+E_coul = 14685.2709 E_long = -19424.7166 Press = -460.7024
	+Volume = 11188.9288
	+SHAKE stats (type/ave/delta) on step 103000
	+ 3 0.999992 4.07817e-06
	+ 4 109.47 0.000366225
	+---------------- Step 103000 ----- CPU = 273.4662 (sec) ----------------
	+TotEng = -3358.2107 KinEng = 660.7017 Temp = 304.4667
	+PotEng = -4018.9123 E_bond = 1.8305 E_angle = 1.9810
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0552
	+E_coul = 14665.1351 E_long = -19427.9141 Press = 128.1441
	+Volume = 10866.8461
	+SHAKE stats (type/ave/delta) on step 104000
	+ 3 0.999933 4.67942e-06
	+ 4 109.47 0.000489474
	+---------------- Step 104000 ----- CPU = 276.1786 (sec) ----------------
	+TotEng = -3379.3926 KinEng = 657.5700 Temp = 303.0235
	+PotEng = -4036.9625 E_bond = 2.3207 E_angle = 1.8067
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.8867
	+E_coul = 14615.0270 E_long = -19425.0036 Press = 41.8992
	+Volume = 10967.6324
	+SHAKE stats (type/ave/delta) on step 105000
	+ 3 1.00003 9.74108e-06
	+ 4 109.47 0.000661431
	+---------------- Step 105000 ----- CPU = 278.8208 (sec) ----------------
	+TotEng = -3389.9416 KinEng = 656.7131 Temp = 302.6286
	+PotEng = -4046.6547 E_bond = 1.5040 E_angle = 4.6141
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.6613
	+E_coul = 14554.0340 E_long = -19427.4680 Press = 880.1821
	+Volume = 10965.5740
	+SHAKE stats (type/ave/delta) on step 106000
	+ 3 1.00004 9.06195e-06
	+ 4 109.47 0.000545508
	+---------------- Step 106000 ----- CPU = 281.4873 (sec) ----------------
	+TotEng = -3355.7981 KinEng = 642.1175 Temp = 295.9026
	+PotEng = -3997.9156 E_bond = 1.1190 E_angle = 3.3662
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3415
	+E_coul = 14655.7359 E_long = -19428.4781 Press = 431.3961
	+Volume = 11000.5523
	+SHAKE stats (type/ave/delta) on step 107000
	+ 3 1.00005 1.01704e-05
	+ 4 109.47 0.000534361
	+---------------- Step 107000 ----- CPU = 284.1219 (sec) ----------------
	+TotEng = -3377.9159 KinEng = 671.1306 Temp = 309.2725
	+PotEng = -4049.0465 E_bond = 2.3071 E_angle = 2.7495
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9337
	+E_coul = 14624.1709 E_long = -19427.2077 Press = -516.5407
	+Volume = 10791.0779
	+SHAKE stats (type/ave/delta) on step 108000
	+ 3 1.00002 5.03185e-06
	+ 4 109.47 0.000411246
	+---------------- Step 108000 ----- CPU = 286.8437 (sec) ----------------
	+TotEng = -3387.7523 KinEng = 626.8046 Temp = 288.8461
	+PotEng = -4014.5569 E_bond = 0.4732 E_angle = 3.9657
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0379
	+E_coul = 14668.1493 E_long = -19427.1830 Press = -229.2061
	+Volume = 10769.5355
	+SHAKE stats (type/ave/delta) on step 109000
	+ 3 1.0001 1.09183e-05
	+ 4 109.47 0.00088019
	+---------------- Step 109000 ----- CPU = 289.5405 (sec) ----------------
	+TotEng = -3351.4333 KinEng = 656.5031 Temp = 302.5318
	+PotEng = -4007.9363 E_bond = 2.1811 E_angle = 2.5585
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8161
	+E_coul = 14647.5021 E_long = -19426.9942 Press = 708.2979
	+Volume = 10798.3824
	+SHAKE stats (type/ave/delta) on step 110000
	+ 3 0.999977 7.70065e-06
	+ 4 109.47 0.000655772
	+---------------- Step 110000 ----- CPU = 292.3268 (sec) ----------------
	+TotEng = -3406.7131 KinEng = 633.8626 Temp = 292.0986
	+PotEng = -4040.5757 E_bond = 1.7069 E_angle = 1.1859
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0582
	+E_coul = 14640.3143 E_long = -19424.8410 Press = -249.6669
	+Volume = 10921.7354
	+SHAKE stats (type/ave/delta) on step 111000
	+ 3 0.999887 6.22333e-06
	+ 4 109.47 0.00057427
	+---------------- Step 111000 ----- CPU = 295.0368 (sec) ----------------
	+TotEng = -3313.7478 KinEng = 647.8253 Temp = 298.5329
	+PotEng = -3961.5732 E_bond = 1.6624 E_angle = 2.7626
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6366
	+E_coul = 14743.4107 E_long = -19424.0454 Press = -791.6241
	+Volume = 10979.9507
	+SHAKE stats (type/ave/delta) on step 112000
	+ 3 0.999932 8.31208e-06
	+ 4 109.47 0.000599225
	+---------------- Step 112000 ----- CPU = 297.8227 (sec) ----------------
	+TotEng = -3301.4363 KinEng = 641.9312 Temp = 295.8168
	+PotEng = -3943.3675 E_bond = 1.5136 E_angle = 2.1112
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6920
	+E_coul = 14750.4408 E_long = -19424.1251 Press = 39.2827
	+Volume = 10888.2831
	+SHAKE stats (type/ave/delta) on step 113000
	+ 3 0.999986 6.8944e-06
	+ 4 109.47 0.000521145
	+---------------- Step 113000 ----- CPU = 300.4435 (sec) ----------------
	+TotEng = -3267.9671 KinEng = 682.9524 Temp = 314.7203
	+PotEng = -3950.9195 E_bond = 2.0018 E_angle = 3.3413
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.2256
	+E_coul = 14724.3988 E_long = -19425.8870 Press = 600.2555
	+Volume = 10989.5288
	+SHAKE stats (type/ave/delta) on step 114000
	+ 3 1.00002 4.08105e-06
	+ 4 109.47 0.000490995
	+---------------- Step 114000 ----- CPU = 303.0168 (sec) ----------------
	+TotEng = -3398.6827 KinEng = 620.3246 Temp = 285.8600
	+PotEng = -4019.0073 E_bond = 0.4891 E_angle = 3.0852
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.1659
	+E_coul = 14600.3313 E_long = -19426.0787 Press = 912.4412
	+Volume = 10811.4510
	+SHAKE stats (type/ave/delta) on step 115000
	+ 3 0.9999 3.55014e-06
	+ 4 109.47 0.000381398
	+---------------- Step 115000 ----- CPU = 305.6983 (sec) ----------------
	+TotEng = -3329.9589 KinEng = 653.5989 Temp = 301.1935
	+PotEng = -3983.5578 E_bond = 1.1400 E_angle = 2.9414
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7836
	+E_coul = 14676.7002 E_long = -19427.1231 Press = 124.2283
	+Volume = 10958.9467
	+SHAKE stats (type/ave/delta) on step 116000
	+ 3 1.00005 8.98428e-06
	+ 4 109.47 0.000995179
	+---------------- Step 116000 ----- CPU = 308.4332 (sec) ----------------
	+TotEng = -3379.6233 KinEng = 643.3188 Temp = 296.4562
	+PotEng = -4022.9421 E_bond = 1.6436 E_angle = 2.8128
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.6813
	+E_coul = 14713.5662 E_long = -19424.6460 Press = -1710.5117
	+Volume = 10960.6980
	+SHAKE stats (type/ave/delta) on step 117000
	+ 3 1.00008 7.25463e-06
	+ 4 109.47 0.000619621
	+---------------- Step 117000 ----- CPU = 311.3099 (sec) ----------------
	+TotEng = -3349.8843 KinEng = 667.3861 Temp = 307.5470
	+PotEng = -4017.2704 E_bond = 2.5143 E_angle = 2.3361
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4128
	+E_coul = 14696.0768 E_long = -19424.6104 Press = -632.4125
	+Volume = 10723.4467
	+SHAKE stats (type/ave/delta) on step 118000
	+ 3 1.00001 6.21526e-06
	+ 4 109.47 0.000593146
	+---------------- Step 118000 ----- CPU = 314.3011 (sec) ----------------
	+TotEng = -3406.2779 KinEng = 634.8283 Temp = 292.5436
	+PotEng = -4041.1062 E_bond = 1.1933 E_angle = 1.5277
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3129
	+E_coul = 14648.7043 E_long = -19425.8443 Press = -475.8572
	+Volume = 10734.7578
	+SHAKE stats (type/ave/delta) on step 119000
	+ 3 1.00004 6.7095e-06
	+ 4 109.47 0.000540632
	+---------------- Step 119000 ----- CPU = 317.2081 (sec) ----------------
	+TotEng = -3330.6035 KinEng = 654.5454 Temp = 301.6297
	+PotEng = -3985.1488 E_bond = 2.2448 E_angle = 4.6920
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.6773
	+E_coul = 14737.6278 E_long = -19427.3907 Press = -1264.6439
	+Volume = 11132.0544
	+SHAKE stats (type/ave/delta) on step 120000
	+ 3 0.99999 4.47879e-06
	+ 4 109.47 0.000508963
	+---------------- Step 120000 ----- CPU = 320.0775 (sec) ----------------
	+TotEng = -3442.8330 KinEng = 618.9082 Temp = 285.2073
	+PotEng = -4061.7412 E_bond = 4.3661 E_angle = 1.8766
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.9608
	+E_coul = 14564.5869 E_long = -19423.5316 Press = 53.2827
	+Volume = 10864.4840
	+SHAKE stats (type/ave/delta) on step 121000
	+ 3 0.999956 5.18922e-06
	+ 4 109.47 0.000567087
	+---------------- Step 121000 ----- CPU = 322.9101 (sec) ----------------
	+TotEng = -3415.7995 KinEng = 627.4346 Temp = 289.1364
	+PotEng = -4043.2341 E_bond = 0.4797 E_angle = 4.7607
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3985
	+E_coul = 14628.2566 E_long = -19428.1297 Press = -78.4261
	+Volume = 10788.3560
	+SHAKE stats (type/ave/delta) on step 122000
	+ 3 0.999985 6.44382e-06
	+ 4 109.47 0.000519064
	+---------------- Step 122000 ----- CPU = 325.7318 (sec) ----------------
	+TotEng = -3415.7611 KinEng = 648.2187 Temp = 298.7142
	+PotEng = -4063.9799 E_bond = 2.8424 E_angle = 1.7026
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7401
	+E_coul = 14610.1019 E_long = -19428.3668 Press = 120.9800
	+Volume = 10696.6647
	+SHAKE stats (type/ave/delta) on step 123000
	+ 3 0.999934 5.17907e-06
	+ 4 109.47 0.000378471
	+---------------- Step 123000 ----- CPU = 328.5837 (sec) ----------------
	+TotEng = -3345.5560 KinEng = 663.3087 Temp = 305.6680
	+PotEng = -4008.8647 E_bond = 1.2056 E_angle = 4.0836
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.5457
	+E_coul = 14713.7131 E_long = -19425.4127 Press = -1076.4443
	+Volume = 10924.1895
	+SHAKE stats (type/ave/delta) on step 124000
	+ 3 1.00007 4.49635e-06
	+ 4 109.47 0.00037348
	+---------------- Step 124000 ----- CPU = 331.2349 (sec) ----------------
	+TotEng = -3338.5408 KinEng = 683.1440 Temp = 314.8086
	+PotEng = -4021.6848 E_bond = 1.7359 E_angle = 2.4354
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5190
	+E_coul = 14658.6743 E_long = -19426.0494 Press = 28.0730
	+Volume = 10671.6423
	+SHAKE stats (type/ave/delta) on step 125000
	+ 3 1.00004 6.35199e-06
	+ 4 109.47 0.000545153
	+---------------- Step 125000 ----- CPU = 333.9375 (sec) ----------------
	+TotEng = -3370.6699 KinEng = 674.1008 Temp = 310.6413
	+PotEng = -4044.7706 E_bond = 2.3162 E_angle = 2.8554
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.4876
	+E_coul = 14612.9861 E_long = -19425.4160 Press = 100.8949
	+Volume = 10943.1271
	+SHAKE stats (type/ave/delta) on step 126000
	+ 3 0.999944 6.87067e-06
	+ 4 109.47 0.00053289
	+---------------- Step 126000 ----- CPU = 336.7304 (sec) ----------------
	+TotEng = -3323.2191 KinEng = 660.9310 Temp = 304.5723
	+PotEng = -3984.1501 E_bond = 0.8335 E_angle = 4.1641
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.0585
	+E_coul = 14633.7881 E_long = -19425.9943 Press = 859.2519
	+Volume = 11378.0758
	+SHAKE stats (type/ave/delta) on step 127000
	+ 3 0.999929 6.46551e-06
	+ 4 109.47 0.00082663
	+---------------- Step 127000 ----- CPU = 339.3748 (sec) ----------------
	+TotEng = -3362.0241 KinEng = 632.7811 Temp = 291.6002
	+PotEng = -3994.8051 E_bond = 2.2938 E_angle = 1.7599
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.1834
	+E_coul = 14724.8193 E_long = -19427.8616 Press = -1515.5942
	+Volume = 11138.8485
	+SHAKE stats (type/ave/delta) on step 128000
	+ 3 1.00013 4.80045e-06
	+ 4 109.47 0.000381866
	+---------------- Step 128000 ----- CPU = 342.1452 (sec) ----------------
	+TotEng = -3357.6753 KinEng = 661.8608 Temp = 305.0008
	+PotEng = -4019.5361 E_bond = 1.1772 E_angle = 4.6809
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5589
	+E_coul = 14665.2565 E_long = -19428.2096 Press = 73.9158
	+Volume = 10686.8641
	+SHAKE stats (type/ave/delta) on step 129000
	+ 3 1.00018 1.06662e-05
	+ 4 109.47 0.000613803
	+---------------- Step 129000 ----- CPU = 344.7805 (sec) ----------------
	+TotEng = -3358.1818 KinEng = 682.5883 Temp = 314.5525
	+PotEng = -4040.7701 E_bond = 3.6734 E_angle = 3.6318
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.4828
	+E_coul = 14615.3678 E_long = -19424.9259 Press = 381.5139
	+Volume = 10820.1274
	+SHAKE stats (type/ave/delta) on step 130000
	+ 3 1.00002 5.36363e-06
	+ 4 109.47 0.000405371
	+---------------- Step 130000 ----- CPU = 347.4900 (sec) ----------------
	+TotEng = -3378.4001 KinEng = 659.4613 Temp = 303.8951
	+PotEng = -4037.8615 E_bond = 0.9082 E_angle = 2.8692
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.7512
	+E_coul = 14628.6484 E_long = -19424.0385 Press = -291.1292
	+Volume = 11112.5701
	+SHAKE stats (type/ave/delta) on step 131000
	+ 3 0.999988 8.0926e-06
	+ 4 109.47 0.000657268
	+---------------- Step 131000 ----- CPU = 350.1895 (sec) ----------------
	+TotEng = -3429.5247 KinEng = 643.1033 Temp = 296.3569
	+PotEng = -4072.6281 E_bond = 2.0473 E_angle = 2.1413
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.2534
	+E_coul = 14559.4722 E_long = -19427.5423 Press = -18.9800
	+Volume = 11032.9974
	+SHAKE stats (type/ave/delta) on step 132000
	+ 3 1.00015 3.49763e-06
	+ 4 109.47 0.000385887
	+---------------- Step 132000 ----- CPU = 353.2725 (sec) ----------------
	+TotEng = -3383.7891 KinEng = 686.5089 Temp = 316.3592
	+PotEng = -4070.2981 E_bond = 1.9219 E_angle = 2.0924
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.6991
	+E_coul = 14557.0171 E_long = -19425.0285 Press = 315.6446
	+Volume = 10883.7388
	+SHAKE stats (type/ave/delta) on step 133000
	+ 3 1.00004 3.69593e-06
	+ 4 109.47 0.000348453
	+---------------- Step 133000 ----- CPU = 356.2753 (sec) ----------------
	+TotEng = -3337.4646 KinEng = 667.8532 Temp = 307.7622
	+PotEng = -4005.3178 E_bond = 1.7069 E_angle = 1.9351
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.3458
	+E_coul = 14699.5887 E_long = -19426.8943 Press = -283.2529
	+Volume = 10816.0350
	+SHAKE stats (type/ave/delta) on step 134000
	+ 3 0.999974 5.99548e-06
	+ 4 109.47 0.000465003
	+---------------- Step 134000 ----- CPU = 359.0202 (sec) ----------------
	+TotEng = -3373.5368 KinEng = 618.7230 Temp = 285.1219
	+PotEng = -3992.2599 E_bond = 1.8398 E_angle = 3.4368
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.9808
	+E_coul = 14643.4081 E_long = -19428.9254 Press = 1246.0505
	+Volume = 10779.3189
	+SHAKE stats (type/ave/delta) on step 135000
	+ 3 1.00002 4.13937e-06
	+ 4 109.47 0.000411595
	+---------------- Step 135000 ----- CPU = 361.7796 (sec) ----------------
	+TotEng = -3363.4556 KinEng = 661.6909 Temp = 304.9225
	+PotEng = -4025.1465 E_bond = 1.5801 E_angle = 1.7572
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.7870
	+E_coul = 14696.1313 E_long = -19425.4021 Press = -1175.5696
	+Volume = 10779.7557
	+SHAKE stats (type/ave/delta) on step 136000
	+ 3 0.999976 1.51995e-05
	+ 4 109.47 0.00119235
	+---------------- Step 136000 ----- CPU = 364.5081 (sec) ----------------
	+TotEng = -3389.6739 KinEng = 656.8256 Temp = 302.6805
	+PotEng = -4046.4995 E_bond = 1.4331 E_angle = 2.9525
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7374
	+E_coul = 14641.9217 E_long = -19427.5442 Press = -872.5856
	+Volume = 10846.5669
	+SHAKE stats (type/ave/delta) on step 137000
	+ 3 0.99995 2.03168e-05
	+ 4 109.47 0.00129579
	+---------------- Step 137000 ----- CPU = 367.2619 (sec) ----------------
	+TotEng = -3428.0700 KinEng = 687.8762 Temp = 316.9893
	+PotEng = -4115.9461 E_bond = 1.6510 E_angle = 3.4230
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6585
	+E_coul = 14533.2879 E_long = -19427.9666 Press = -221.7399
	+Volume = 10853.9156
	+SHAKE stats (type/ave/delta) on step 138000
	+ 3 0.999987 8.77015e-06
	+ 4 109.47 0.000627326
	+---------------- Step 138000 ----- CPU = 369.9129 (sec) ----------------
	+TotEng = -3406.3525 KinEng = 654.7538 Temp = 301.7257
	+PotEng = -4061.1063 E_bond = 1.5898 E_angle = 2.0415
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.0381
	+E_coul = 14572.7408 E_long = -19427.5164 Press = 706.4525
	+Volume = 10942.1726
	+SHAKE stats (type/ave/delta) on step 139000
	+ 3 0.99981 9.86914e-06
	+ 4 109.47 0.00068237
	+---------------- Step 139000 ----- CPU = 372.8842 (sec) ----------------
	+TotEng = -3375.2413 KinEng = 644.6377 Temp = 297.0640
	+PotEng = -4019.8790 E_bond = 2.4068 E_angle = 1.8674
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.7554
	+E_coul = 14619.9077 E_long = -19427.8163 Press = 307.8156
	+Volume = 11022.8102
	+SHAKE stats (type/ave/delta) on step 140000
	+ 3 1.00007 5.57993e-06
	+ 4 109.47 0.00065539
	+---------------- Step 140000 ----- CPU = 375.6496 (sec) ----------------
	+TotEng = -3370.5928 KinEng = 651.5803 Temp = 300.2633
	+PotEng = -4022.1731 E_bond = 3.1117 E_angle = 2.1337
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9338
	+E_coul = 14641.9196 E_long = -19428.2720 Press = -124.2331
	+Volume = 10974.5091
	+SHAKE stats (type/ave/delta) on step 141000
	+ 3 0.999946 8.4929e-06
	+ 4 109.47 0.000643171
	+---------------- Step 141000 ----- CPU = 378.3183 (sec) ----------------
	+TotEng = -3291.2257 KinEng = 689.1895 Temp = 317.5945
	+PotEng = -3980.4152 E_bond = 1.1212 E_angle = 1.8123
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2710
	+E_coul = 14698.7490 E_long = -19428.3685 Press = 455.9190
	+Volume = 10779.5200
	+SHAKE stats (type/ave/delta) on step 142000
	+ 3 1.00001 5.9772e-06
	+ 4 109.47 0.000370058
	+---------------- Step 142000 ----- CPU = 381.2325 (sec) ----------------
	+TotEng = -3379.8594 KinEng = 664.1355 Temp = 306.0490
	+PotEng = -4043.9949 E_bond = 2.1030 E_angle = 1.9707
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 863.1053
	+E_coul = 14516.7823 E_long = -19427.9562 Press = 2193.8265
	+Volume = 10722.6101
	+SHAKE stats (type/ave/delta) on step 143000
	+ 3 0.999951 4.11623e-06
	+ 4 109.47 0.000427497
	+---------------- Step 143000 ----- CPU = 384.1603 (sec) ----------------
	+TotEng = -3371.6807 KinEng = 666.8739 Temp = 307.3109
	+PotEng = -4038.5546 E_bond = 2.1659 E_angle = 3.1668
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2073
	+E_coul = 14673.5496 E_long = -19426.6442 Press = -1422.8905
	+Volume = 10935.8200
	+SHAKE stats (type/ave/delta) on step 144000
	+ 3 0.999961 4.77634e-06
	+ 4 109.47 0.000402963
	+---------------- Step 144000 ----- CPU = 387.0489 (sec) ----------------
	+TotEng = -3350.4465 KinEng = 636.9885 Temp = 293.5391
	+PotEng = -3987.4351 E_bond = 3.8659 E_angle = 2.0721
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4784
	+E_coul = 14713.0657 E_long = -19427.9172 Press = -639.6664
	+Volume = 11058.0557
	+SHAKE stats (type/ave/delta) on step 145000
	+ 3 0.999993 1.13608e-05
	+ 4 109.47 0.00133828
	+---------------- Step 145000 ----- CPU = 389.7413 (sec) ----------------
	+TotEng = -3377.3848 KinEng = 682.5519 Temp = 314.5357
	+PotEng = -4059.9367 E_bond = 3.5902 E_angle = 3.6349
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.1600
	+E_coul = 14673.6725 E_long = -19425.9943 Press = -1544.9812
	+Volume = 10997.2975
	+SHAKE stats (type/ave/delta) on step 146000
	+ 3 1.00003 3.99936e-06
	+ 4 109.47 0.000387849
	+---------------- Step 146000 ----- CPU = 392.5747 (sec) ----------------
	+TotEng = -3417.9086 KinEng = 639.9480 Temp = 294.9029
	+PotEng = -4057.8566 E_bond = 1.6406 E_angle = 3.0176
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.1812
	+E_coul = 14581.3464 E_long = -19427.0424 Press = 222.9908
	+Volume = 10906.2472
	+SHAKE stats (type/ave/delta) on step 147000
	+ 3 0.999943 7.13808e-06
	+ 4 109.47 0.000723486
	+---------------- Step 147000 ----- CPU = 395.2999 (sec) ----------------
	+TotEng = -3369.2805 KinEng = 631.8285 Temp = 291.1612
	+PotEng = -4001.1090 E_bond = 4.0832 E_angle = 2.4505
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1684
	+E_coul = 14693.6599 E_long = -19425.4709 Press = -680.9861
	+Volume = 10877.2286
	+SHAKE stats (type/ave/delta) on step 148000
	+ 3 0.999986 8.64489e-06
	+ 4 109.47 0.000659253
	+---------------- Step 148000 ----- CPU = 397.9674 (sec) ----------------
	+TotEng = -3355.8839 KinEng = 621.5778 Temp = 286.4374
	+PotEng = -3977.4617 E_bond = 1.7865 E_angle = 2.4882
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6252
	+E_coul = 14716.9642 E_long = -19425.3258 Press = -633.1282
	+Volume = 11075.9876
	+SHAKE stats (type/ave/delta) on step 149000
	+ 3 1.00006 9.43381e-06
	+ 4 109.47 0.00100813
	+---------------- Step 149000 ----- CPU = 400.6890 (sec) ----------------
	+TotEng = -3365.3115 KinEng = 659.4356 Temp = 303.8832
	+PotEng = -4024.7471 E_bond = 2.8351 E_angle = 1.7093
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3608
	+E_coul = 14632.5495 E_long = -19425.2019 Press = 451.3653
	+Volume = 11032.3816
	+SHAKE stats (type/ave/delta) on step 150000
	+ 3 1.00005 1.1656e-05
	+ 4 109.47 0.000834739
	+---------------- Step 150000 ----- CPU = 403.5256 (sec) ----------------
	+TotEng = -3372.0613 KinEng = 645.3979 Temp = 297.4143
	+PotEng = -4017.4593 E_bond = 1.1112 E_angle = 3.2125
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.2504
	+E_coul = 14609.1163 E_long = -19425.1495 Press = 1395.1014
	+Volume = 10554.6642
	+SHAKE stats (type/ave/delta) on step 151000
	+ 3 0.999986 6.55751e-06
	+ 4 109.47 0.000493494
	+---------------- Step 151000 ----- CPU = 406.2357 (sec) ----------------
	+TotEng = -3352.3072 KinEng = 628.6637 Temp = 289.7028
	+PotEng = -3980.9709 E_bond = 2.8524 E_angle = 3.6022
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.2115
	+E_coul = 14740.1313 E_long = -19425.7683 Press = -1271.7873
	+Volume = 10939.5162
	+SHAKE stats (type/ave/delta) on step 152000
	+ 3 1.00007 4.03327e-06
	+ 4 109.47 0.000371356
	+---------------- Step 152000 ----- CPU = 409.0747 (sec) ----------------
	+TotEng = -3423.4855 KinEng = 655.1855 Temp = 301.9247
	+PotEng = -4078.6710 E_bond = 3.5756 E_angle = 1.7157
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4040
	+E_coul = 14587.9164 E_long = -19427.2827 Press = 241.3812
	+Volume = 10656.9983
	+SHAKE stats (type/ave/delta) on step 153000
	+ 3 1.00002 4.53223e-06
	+ 4 109.47 0.000400022
	+---------------- Step 153000 ----- CPU = 411.9609 (sec) ----------------
	+TotEng = -3381.0745 KinEng = 614.7305 Temp = 283.2821
	+PotEng = -3995.8050 E_bond = 1.8190 E_angle = 2.9666
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1952
	+E_coul = 14688.4997 E_long = -19428.2854 Press = 247.6884
	+Volume = 10857.3590
	+SHAKE stats (type/ave/delta) on step 154000
	+ 3 1.0001 6.83716e-06
	+ 4 109.47 0.000623559
	+---------------- Step 154000 ----- CPU = 414.6903 (sec) ----------------
	+TotEng = -3361.4219 KinEng = 650.6532 Temp = 299.8361
	+PotEng = -4012.0751 E_bond = 4.2423 E_angle = 1.5985
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5429
	+E_coul = 14655.8870 E_long = -19427.3458 Press = -523.0040
	+Volume = 10920.5870
	+SHAKE stats (type/ave/delta) on step 155000
	+ 3 0.999997 7.02946e-06
	+ 4 109.47 0.000596335
	+---------------- Step 155000 ----- CPU = 417.4456 (sec) ----------------
	+TotEng = -3353.5890 KinEng = 635.8673 Temp = 293.0224
	+PotEng = -3989.4563 E_bond = 2.3418 E_angle = 3.7916
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.6760
	+E_coul = 14687.0423 E_long = -19425.3080 Press = -593.6722
	+Volume = 11114.2123
	+SHAKE stats (type/ave/delta) on step 156000
	+ 3 1.00011 8.89886e-06
	+ 4 109.47 0.000547156
	+---------------- Step 156000 ----- CPU = 420.0834 (sec) ----------------
	+TotEng = -3380.2941 KinEng = 628.7402 Temp = 289.7381
	+PotEng = -4009.0344 E_bond = 2.2767 E_angle = 2.4149
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6172
	+E_coul = 14705.3149 E_long = -19424.6581 Press = -446.9024
	+Volume = 10781.2952
	+SHAKE stats (type/ave/delta) on step 157000
	+ 3 1.00009 5.92434e-06
	+ 4 109.47 0.000565754
	+---------------- Step 157000 ----- CPU = 422.9789 (sec) ----------------
	+TotEng = -3435.9687 KinEng = 627.6128 Temp = 289.2185
	+PotEng = -4063.5815 E_bond = 3.0157 E_angle = 2.6178
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 834.9417
	+E_coul = 14522.8107 E_long = -19426.9673 Press = 1013.3351
	+Volume = 10776.0127
	+SHAKE stats (type/ave/delta) on step 158000
	+ 3 1.00005 4.20791e-06
	+ 4 109.47 0.000381158
	+---------------- Step 158000 ----- CPU = 425.6927 (sec) ----------------
	+TotEng = -3379.7184 KinEng = 648.8150 Temp = 298.9890
	+PotEng = -4028.5335 E_bond = 2.9997 E_angle = 1.8548
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.2065
	+E_coul = 14652.1738 E_long = -19427.7683 Press = -193.3698
	+Volume = 10906.2167
	+SHAKE stats (type/ave/delta) on step 159000
	+ 3 0.999969 5.32216e-06
	+ 4 109.47 0.000562685
	+---------------- Step 159000 ----- CPU = 428.3532 (sec) ----------------
	+TotEng = -3353.2309 KinEng = 639.3670 Temp = 294.6351
	+PotEng = -3992.5980 E_bond = 0.5142 E_angle = 2.5489
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.7285
	+E_coul = 14730.3839 E_long = -19427.7734 Press = -573.8228
	+Volume = 10628.5532
	+SHAKE stats (type/ave/delta) on step 160000
	+ 3 0.999968 8.31908e-06
	+ 4 109.47 0.000652333
	+---------------- Step 160000 ----- CPU = 431.0408 (sec) ----------------
	+TotEng = -3333.4727 KinEng = 652.6074 Temp = 300.7366
	+PotEng = -3986.0801 E_bond = 2.1708 E_angle = 2.4117
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.1075
	+E_coul = 14751.5013 E_long = -19427.2713 Press = -1179.1525
	+Volume = 11000.6405
	+SHAKE stats (type/ave/delta) on step 161000
	+ 3 0.99998 4.39529e-06
	+ 4 109.47 0.000399309
	+---------------- Step 161000 ----- CPU = 433.8322 (sec) ----------------
	+TotEng = -3339.4330 KinEng = 655.6326 Temp = 302.1307
	+PotEng = -3995.0656 E_bond = 0.9736 E_angle = 3.3228
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9033
	+E_coul = 14727.3481 E_long = -19427.6135 Press = -848.9278
	+Volume = 10836.7889
	+SHAKE stats (type/ave/delta) on step 162000
	+ 3 0.999933 5.08337e-06
	+ 4 109.47 0.000350185
	+---------------- Step 162000 ----- CPU = 436.5806 (sec) ----------------
	+TotEng = -3330.0537 KinEng = 657.3796 Temp = 302.9358
	+PotEng = -3987.4334 E_bond = 1.4164 E_angle = 4.8044
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.0884
	+E_coul = 14685.2199 E_long = -19427.9624 Press = 49.4572
	+Volume = 10954.4840
	+SHAKE stats (type/ave/delta) on step 163000
	+ 3 1.00012 6.44118e-06
	+ 4 109.47 0.00074369
	+---------------- Step 163000 ----- CPU = 439.2983 (sec) ----------------
	+TotEng = -3407.7679 KinEng = 633.5134 Temp = 291.9377
	+PotEng = -4041.2814 E_bond = 2.8733 E_angle = 1.1808
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0674
	+E_coul = 14630.0700 E_long = -19426.4728 Press = -87.2625
	+Volume = 10873.9200
	+SHAKE stats (type/ave/delta) on step 164000
	+ 3 1.00003 6.48166e-06
	+ 4 109.47 0.000664267
	+---------------- Step 164000 ----- CPU = 442.0506 (sec) ----------------
	+TotEng = -3322.0333 KinEng = 643.9998 Temp = 296.7701
	+PotEng = -3966.0332 E_bond = 4.4898 E_angle = 3.1618
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5772
	+E_coul = 14700.5702 E_long = -19427.8322 Press = 831.6021
	+Volume = 10866.0882
	+SHAKE stats (type/ave/delta) on step 165000
	+ 3 1.00001 3.93236e-06
	+ 4 109.47 0.000449501
	+---------------- Step 165000 ----- CPU = 444.7817 (sec) ----------------
	+TotEng = -3393.6982 KinEng = 615.0758 Temp = 283.4412
	+PotEng = -4008.7739 E_bond = 2.0709 E_angle = 2.6416
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8116
	+E_coul = 14652.5454 E_long = -19427.8435 Press = -75.8993
	+Volume = 10924.2612
	+SHAKE stats (type/ave/delta) on step 166000
	+ 3 0.999996 5.91194e-06
	+ 4 109.47 0.000447005
	+---------------- Step 166000 ----- CPU = 447.3962 (sec) ----------------
	+TotEng = -3376.5448 KinEng = 652.9278 Temp = 300.8842
	+PotEng = -4029.4725 E_bond = 1.8926 E_angle = 2.6290
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.2323
	+E_coul = 14617.8051 E_long = -19428.0316 Press = 236.9906
	+Volume = 10960.3582
	+SHAKE stats (type/ave/delta) on step 167000
	+ 3 1.00005 3.76938e-06
	+ 4 109.47 0.000388667
	+---------------- Step 167000 ----- CPU = 450.0937 (sec) ----------------
	+TotEng = -3373.9913 KinEng = 617.4918 Temp = 284.5545
	+PotEng = -3991.4831 E_bond = 2.7943 E_angle = 1.8340
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.7605
	+E_coul = 14686.1020 E_long = -19423.9738 Press = -425.8242
	+Volume = 11038.8864
	+SHAKE stats (type/ave/delta) on step 168000
	+ 3 0.999907 4.33557e-06
	+ 4 109.47 0.000383069
	+---------------- Step 168000 ----- CPU = 452.8473 (sec) ----------------
	+TotEng = -3363.5018 KinEng = 665.1492 Temp = 306.5162
	+PotEng = -4028.6510 E_bond = 1.1644 E_angle = 1.6975
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.5175
	+E_coul = 14697.7860 E_long = -19426.8165 Press = -1278.9612
	+Volume = 11131.3703
	+SHAKE stats (type/ave/delta) on step 169000
	+ 3 1.00002 4.97369e-06
	+ 4 109.47 0.000434629
	+---------------- Step 169000 ----- CPU = 455.5064 (sec) ----------------
	+TotEng = -3377.9079 KinEng = 640.5726 Temp = 295.1907
	+PotEng = -4018.4805 E_bond = 1.6589 E_angle = 2.1580
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.2395
	+E_coul = 14627.9374 E_long = -19426.4742 Press = 96.6989
	+Volume = 11077.0035
	+SHAKE stats (type/ave/delta) on step 170000
	+ 3 1.00001 5.78692e-06
	+ 4 109.47 0.000483244
	+---------------- Step 170000 ----- CPU = 458.1252 (sec) ----------------
	+TotEng = -3338.2731 KinEng = 655.8057 Temp = 302.2105
	+PotEng = -3994.0788 E_bond = 2.2357 E_angle = 3.4107
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.0731
	+E_coul = 14638.9434 E_long = -19426.7417 Press = 794.4857
	+Volume = 10794.2976
	+SHAKE stats (type/ave/delta) on step 171000
	+ 3 1.00006 7.07009e-06
	+ 4 109.47 0.000924301
	+---------------- Step 171000 ----- CPU = 460.7585 (sec) ----------------
	+TotEng = -3305.8866 KinEng = 668.3384 Temp = 307.9858
	+PotEng = -3974.2250 E_bond = 1.0807 E_angle = 1.7646
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.3534
	+E_coul = 14769.0420 E_long = -19425.4656 Press = -1276.7946
	+Volume = 11065.7186
	+SHAKE stats (type/ave/delta) on step 172000
	+ 3 0.99996 3.95364e-06
	+ 4 109.47 0.000353638
	+---------------- Step 172000 ----- CPU = 463.5928 (sec) ----------------
	+TotEng = -3363.1039 KinEng = 643.0445 Temp = 296.3298
	+PotEng = -4006.1484 E_bond = 1.7962 E_angle = 1.8910
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5752
	+E_coul = 14686.7726 E_long = -19428.1834 Press = -416.5240
	+Volume = 10884.4825
	+SHAKE stats (type/ave/delta) on step 173000
	+ 3 1.00003 5.20024e-06
	+ 4 109.47 0.00056618
	+---------------- Step 173000 ----- CPU = 466.3750 (sec) ----------------
	+TotEng = -3377.5190 KinEng = 664.3098 Temp = 306.1294
	+PotEng = -4041.8288 E_bond = 0.7869 E_angle = 1.5847
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9011
	+E_coul = 14643.2521 E_long = -19426.3536 Press = -470.3184
	+Volume = 10829.1529
	+SHAKE stats (type/ave/delta) on step 174000
	+ 3 1.00007 6.17601e-06
	+ 4 109.47 0.000541763
	+---------------- Step 174000 ----- CPU = 469.1100 (sec) ----------------
	+TotEng = -3346.4388 KinEng = 641.7005 Temp = 295.7104
	+PotEng = -3988.1393 E_bond = 1.6157 E_angle = 2.1959
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.1302
	+E_coul = 14716.1810 E_long = -19425.2622 Press = -464.8673
	+Volume = 10808.5186
	+SHAKE stats (type/ave/delta) on step 175000
	+ 3 0.999942 9.76348e-06
	+ 4 109.47 0.000757008
	+---------------- Step 175000 ----- CPU = 471.7586 (sec) ----------------
	+TotEng = -3370.5199 KinEng = 677.8838 Temp = 312.3846
	+PotEng = -4048.4037 E_bond = 2.2774 E_angle = 2.0503
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.8302
	+E_coul = 14551.1978 E_long = -19427.7595 Press = 1720.1195
	+Volume = 10762.0388
	+SHAKE stats (type/ave/delta) on step 176000
	+ 3 0.999951 4.01431e-06
	+ 4 109.47 0.000391613
	+---------------- Step 176000 ----- CPU = 474.4980 (sec) ----------------
	+TotEng = -3395.0487 KinEng = 623.0622 Temp = 287.1215
	+PotEng = -4018.1109 E_bond = 1.8311 E_angle = 2.0131
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.9945
	+E_coul = 14676.0988 E_long = -19425.0483 Press = -762.9634
	+Volume = 10910.4495
	+SHAKE stats (type/ave/delta) on step 177000
	+ 3 0.999903 9.7641e-06
	+ 4 109.47 0.000997781
	+---------------- Step 177000 ----- CPU = 477.1504 (sec) ----------------
	+TotEng = -3371.4552 KinEng = 645.6403 Temp = 297.5260
	+PotEng = -4017.0955 E_bond = 0.8521 E_angle = 2.5315
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6528
	+E_coul = 14661.5382 E_long = -19427.6701 Press = -308.1974
	+Volume = 10901.3713
	+SHAKE stats (type/ave/delta) on step 178000
	+ 3 0.999953 4.56824e-06
	+ 4 109.47 0.00042514
	+---------------- Step 178000 ----- CPU = 479.7721 (sec) ----------------
	+TotEng = -3394.7202 KinEng = 646.5474 Temp = 297.9440
	+PotEng = -4041.2676 E_bond = 1.2497 E_angle = 4.7739
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.2290
	+E_coul = 14576.6110 E_long = -19427.1311 Press = 645.5633
	+Volume = 10896.3343
	+SHAKE stats (type/ave/delta) on step 179000
	+ 3 0.999988 8.43209e-06
	+ 4 109.47 0.000783634
	+---------------- Step 179000 ----- CPU = 482.5557 (sec) ----------------
	+TotEng = -3385.4973 KinEng = 637.8698 Temp = 293.9452
	+PotEng = -4023.3671 E_bond = 1.9331 E_angle = 6.8388
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.9524
	+E_coul = 14664.7976 E_long = -19426.8891 Press = -199.8012
	+Volume = 10745.4131
	+SHAKE stats (type/ave/delta) on step 180000
	+ 3 1.00004 6.25254e-06
	+ 4 109.47 0.00046821
	+---------------- Step 180000 ----- CPU = 485.2667 (sec) ----------------
	+TotEng = -3318.2557 KinEng = 681.3243 Temp = 313.9700
	+PotEng = -3999.5800 E_bond = 1.7780 E_angle = 3.7285
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.3044
	+E_coul = 14710.3571 E_long = -19423.7481 Press = -1059.5256
	+Volume = 10887.2885
	+SHAKE stats (type/ave/delta) on step 181000
	+ 3 0.999989 1.07809e-05
	+ 4 109.47 0.000895684
	+---------------- Step 181000 ----- CPU = 487.9355 (sec) ----------------
	+TotEng = -3395.3454 KinEng = 641.6428 Temp = 295.6839
	+PotEng = -4036.9882 E_bond = 2.9585 E_angle = 3.3183
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.1329
	+E_coul = 14573.5321 E_long = -19426.9301 Press = 1193.7288
	+Volume = 10729.2331
	+SHAKE stats (type/ave/delta) on step 182000
	+ 3 0.999946 4.13628e-06
	+ 4 109.47 0.000371361
	+---------------- Step 182000 ----- CPU = 490.5662 (sec) ----------------
	+TotEng = -3362.4384 KinEng = 662.3775 Temp = 305.2389
	+PotEng = -4024.8159 E_bond = 0.8555 E_angle = 1.9308
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.2823
	+E_coul = 14603.1148 E_long = -19425.9992 Press = 576.1145
	+Volume = 11039.5230
	+SHAKE stats (type/ave/delta) on step 183000
	+ 3 1.00002 4.27562e-06
	+ 4 109.47 0.000385011
	+---------------- Step 183000 ----- CPU = 493.4171 (sec) ----------------
	+TotEng = -3361.5848 KinEng = 661.6101 Temp = 304.8853
	+PotEng = -4023.1949 E_bond = 1.2650 E_angle = 2.4729
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5377
	+E_coul = 14627.0014 E_long = -19426.4718 Press = 167.6931
	+Volume = 10934.1613
	+SHAKE stats (type/ave/delta) on step 184000
	+ 3 0.999963 1.30021e-05
	+ 4 109.47 0.000619921
	+---------------- Step 184000 ----- CPU = 496.2440 (sec) ----------------
	+TotEng = -3373.6970 KinEng = 662.9535 Temp = 305.5043
	+PotEng = -4036.6505 E_bond = 0.9444 E_angle = 3.1732
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.3006
	+E_coul = 14627.7822 E_long = -19427.8510 Press = -30.6729
	+Volume = 10950.7104
	+SHAKE stats (type/ave/delta) on step 185000
	+ 3 1.00008 1.02884e-05
	+ 4 109.47 0.00078832
	+---------------- Step 185000 ----- CPU = 499.0663 (sec) ----------------
	+TotEng = -3400.8101 KinEng = 672.4821 Temp = 309.8953
	+PotEng = -4073.2921 E_bond = 1.3212 E_angle = 5.0515
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1626
	+E_coul = 14599.6387 E_long = -19427.4661 Press = -550.1648
	+Volume = 10928.4372
	+SHAKE stats (type/ave/delta) on step 186000
	+ 3 1.00005 4.15971e-06
	+ 4 109.47 0.000391538
	+---------------- Step 186000 ----- CPU = 501.8157 (sec) ----------------
	+TotEng = -3304.2598 KinEng = 694.8653 Temp = 320.2100
	+PotEng = -3999.1251 E_bond = 2.8176 E_angle = 4.9018
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5250
	+E_coul = 14708.6943 E_long = -19429.0638 Press = -989.7250
	+Volume = 11094.2122
	+SHAKE stats (type/ave/delta) on step 187000
	+ 3 0.999969 7.64152e-06
	+ 4 109.47 0.000895323
	+---------------- Step 187000 ----- CPU = 504.4631 (sec) ----------------
	+TotEng = -3377.1133 KinEng = 638.6116 Temp = 294.2870
	+PotEng = -4015.7250 E_bond = 0.5813 E_angle = 2.4812
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.1515
	+E_coul = 14600.8631 E_long = -19425.8019 Press = 1135.0901
	+Volume = 10889.9822
	+SHAKE stats (type/ave/delta) on step 188000
	+ 3 1.00001 3.78017e-06
	+ 4 109.47 0.000389119
	+---------------- Step 188000 ----- CPU = 507.1283 (sec) ----------------
	+TotEng = -3329.9609 KinEng = 637.2683 Temp = 293.6680
	+PotEng = -3967.2293 E_bond = 1.4967 E_angle = 3.4782
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.7843
	+E_coul = 14752.1647 E_long = -19428.1531 Press = -768.3641
	+Volume = 10940.3950
	+SHAKE stats (type/ave/delta) on step 189000
	+ 3 1.00005 4.92592e-06
	+ 4 109.47 0.000540343
	+---------------- Step 189000 ----- CPU = 509.8728 (sec) ----------------
	+TotEng = -3398.6350 KinEng = 650.3591 Temp = 299.7005
	+PotEng = -4048.9941 E_bond = 1.0676 E_angle = 3.1053
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9586
	+E_coul = 14631.6659 E_long = -19427.7915 Press = -359.2644
	+Volume = 10835.7133
	+SHAKE stats (type/ave/delta) on step 190000
	+ 3 0.999941 8.63307e-06
	+ 4 109.47 0.000723237
	+---------------- Step 190000 ----- CPU = 512.8169 (sec) ----------------
	+TotEng = -3323.7825 KinEng = 663.4108 Temp = 305.7151
	+PotEng = -3987.1933 E_bond = 0.7659 E_angle = 3.6121
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.4548
	+E_coul = 14705.4457 E_long = -19426.4718 Press = -238.9480
	+Volume = 10940.7827
	+SHAKE stats (type/ave/delta) on step 191000
	+ 3 1.0001 6.34281e-06
	+ 4 109.47 0.0005577
	+---------------- Step 191000 ----- CPU = 515.5991 (sec) ----------------
	+TotEng = -3292.7114 KinEng = 678.8620 Temp = 312.8354
	+PotEng = -3971.5734 E_bond = 0.7536 E_angle = 3.4007
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.8073
	+E_coul = 14672.2922 E_long = -19423.8273 Press = 1114.6258
	+Volume = 10874.2814
	+SHAKE stats (type/ave/delta) on step 192000
	+ 3 1.00003 9.00344e-06
	+ 4 109.47 0.000940941
	+---------------- Step 192000 ----- CPU = 518.3152 (sec) ----------------
	+TotEng = -3359.5226 KinEng = 639.9688 Temp = 294.9125
	+PotEng = -3999.4914 E_bond = 0.8429 E_angle = 1.4763
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4395
	+E_coul = 14693.7052 E_long = -19426.9554 Press = 0.4193
	+Volume = 10792.0098
	+SHAKE stats (type/ave/delta) on step 193000
	+ 3 1.00003 5.84508e-06
	+ 4 109.47 0.000487443
	+---------------- Step 193000 ----- CPU = 521.0519 (sec) ----------------
	+TotEng = -3335.6671 KinEng = 655.4853 Temp = 302.0628
	+PotEng = -3991.1524 E_bond = 1.6197 E_angle = 3.1920
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.0264
	+E_coul = 14718.5664 E_long = -19424.5569 Press = -323.3913
	+Volume = 10622.8631
	+SHAKE stats (type/ave/delta) on step 194000
	+ 3 0.999898 6.38948e-06
	+ 4 109.47 0.000460639
	+---------------- Step 194000 ----- CPU = 523.9655 (sec) ----------------
	+TotEng = -3467.5316 KinEng = 557.2290 Temp = 256.7840
	+PotEng = -4024.7605 E_bond = 0.8470 E_angle = 2.0453
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.9009
	+E_coul = 14651.3202 E_long = -19426.8740 Press = -278.8491
	+Volume = 10844.3333
	+SHAKE stats (type/ave/delta) on step 195000
	+ 3 1.00001 5.14763e-06
	+ 4 109.47 0.000432533
	+---------------- Step 195000 ----- CPU = 526.6089 (sec) ----------------
	+TotEng = -3349.7858 KinEng = 636.5689 Temp = 293.3457
	+PotEng = -3986.3547 E_bond = 1.2910 E_angle = 4.0809
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2242
	+E_coul = 14696.7134 E_long = -19427.6641 Press = 132.4606
	+Volume = 10893.4614
	+SHAKE stats (type/ave/delta) on step 196000
	+ 3 0.999987 9.26386e-06
	+ 4 109.47 0.000718391
	+---------------- Step 196000 ----- CPU = 529.2163 (sec) ----------------
	+TotEng = -3352.7923 KinEng = 632.6947 Temp = 291.5604
	+PotEng = -3985.4870 E_bond = 0.5873 E_angle = 2.5906
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6760
	+E_coul = 14685.9011 E_long = -19427.2419 Press = 21.1804
	+Volume = 10946.9854
	+SHAKE stats (type/ave/delta) on step 197000
	+ 3 0.99992 5.6474e-06
	+ 4 109.47 0.000400746
	+---------------- Step 197000 ----- CPU = 531.9337 (sec) ----------------
	+TotEng = -3356.0615 KinEng = 654.6109 Temp = 301.6599
	+PotEng = -4010.6724 E_bond = 0.6776 E_angle = 1.8038
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0352
	+E_coul = 14649.5723 E_long = -19425.7613 Press = 26.9283
	+Volume = 11004.7911
	+SHAKE stats (type/ave/delta) on step 198000
	+ 3 1.00002 8.12787e-06
	+ 4 109.47 0.000744766
	+---------------- Step 198000 ----- CPU = 534.8083 (sec) ----------------
	+TotEng = -3397.4897 KinEng = 615.2893 Temp = 283.5396
	+PotEng = -4012.7790 E_bond = 2.0124 E_angle = 1.9538
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 656.9756
	+E_coul = 14752.8215 E_long = -19426.5423 Press = -1977.0952
	+Volume = 11078.4787
	+SHAKE stats (type/ave/delta) on step 199000
	+ 3 0.999807 3.98721e-06
	+ 4 109.47 0.000373936
	+---------------- Step 199000 ----- CPU = 537.7964 (sec) ----------------
	+TotEng = -3338.5502 KinEng = 659.1323 Temp = 303.7435
	+PotEng = -3997.6826 E_bond = 0.9539 E_angle = 1.9277
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.5096
	+E_coul = 14690.5325 E_long = -19425.6062 Press = -301.3000
	+Volume = 10886.7714
	+SHAKE stats (type/ave/delta) on step 200000
	+ 3 0.999994 9.54421e-06
	+ 4 109.47 0.000541993
	+---------------- Step 200000 ----- CPU = 540.4938 (sec) ----------------
	+TotEng = -3366.0956 KinEng = 646.8846 Temp = 298.0994
	+PotEng = -4012.9802 E_bond = 1.8631 E_angle = 2.5485
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4461
	+E_coul = 14640.0005 E_long = -19424.8384 Press = -3.7527
	+Volume = 10904.1071
	+SHAKE stats (type/ave/delta) on step 201000
	+ 3 0.999951 1.33726e-05
	+ 4 109.47 0.000999427
	+---------------- Step 201000 ----- CPU = 543.1468 (sec) ----------------
	+TotEng = -3368.9233 KinEng = 661.5114 Temp = 304.8398
	+PotEng = -4030.4347 E_bond = 0.7795 E_angle = 3.3963
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2235
	+E_coul = 14628.6809 E_long = -19427.5149 Press = 608.9258
	+Volume = 10714.4376
	+SHAKE stats (type/ave/delta) on step 202000
	+ 3 1.00003 4.49564e-06
	+ 4 109.47 0.000389906
	+---------------- Step 202000 ----- CPU = 545.8564 (sec) ----------------
	+TotEng = -3443.4993 KinEng = 650.1136 Temp = 299.5874
	+PotEng = -4093.6129 E_bond = 0.9766 E_angle = 5.1590
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4639
	+E_coul = 14586.7047 E_long = -19427.9171 Press = -343.3081
	+Volume = 10622.8927
	+SHAKE stats (type/ave/delta) on step 203000
	+ 3 0.999959 7.86816e-06
	+ 4 109.47 0.00059428
	+---------------- Step 203000 ----- CPU = 548.6608 (sec) ----------------
	+TotEng = -3409.4996 KinEng = 630.7867 Temp = 290.6811
	+PotEng = -4040.2862 E_bond = 1.5974 E_angle = 2.7746
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5248
	+E_coul = 14646.1462 E_long = -19428.3292 Press = -493.8111
	+Volume = 10835.2578
	+SHAKE stats (type/ave/delta) on step 204000
	+ 3 0.999925 7.38437e-06
	+ 4 109.47 0.00073607
	+---------------- Step 204000 ----- CPU = 551.2892 (sec) ----------------
	+TotEng = -3424.1147 KinEng = 615.4201 Temp = 283.5999
	+PotEng = -4039.5349 E_bond = 1.3004 E_angle = 4.5981
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.2089
	+E_coul = 14659.7998 E_long = -19428.4421 Press = -876.0502
	+Volume = 10725.0829
	+SHAKE stats (type/ave/delta) on step 205000
	+ 3 0.999992 7.097e-06
	+ 4 109.47 0.00084949
	+---------------- Step 205000 ----- CPU = 553.9771 (sec) ----------------
	+TotEng = -3394.2938 KinEng = 662.0040 Temp = 305.0668
	+PotEng = -4056.2978 E_bond = 1.8025 E_angle = 1.3935
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1839
	+E_coul = 14637.6110 E_long = -19428.2887 Press = -585.7493
	+Volume = 10630.9755
	+SHAKE stats (type/ave/delta) on step 206000
	+ 3 1.00003 6.01205e-06
	+ 4 109.47 0.000548425
	+---------------- Step 206000 ----- CPU = 556.6323 (sec) ----------------
	+TotEng = -3349.5518 KinEng = 646.4560 Temp = 297.9019
	+PotEng = -3996.0078 E_bond = 1.8935 E_angle = 3.5169
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.2516
	+E_coul = 14698.9180 E_long = -19427.5878 Press = -372.1601
	+Volume = 10926.7190
	+SHAKE stats (type/ave/delta) on step 207000
	+ 3 0.999847 1.33402e-05
	+ 4 109.47 0.000851291
	+---------------- Step 207000 ----- CPU = 559.3707 (sec) ----------------
	+TotEng = -3361.2665 KinEng = 636.1808 Temp = 293.1669
	+PotEng = -3997.4472 E_bond = 1.5496 E_angle = 2.6414
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.0005
	+E_coul = 14743.6321 E_long = -19427.2709 Press = -1096.3571
	+Volume = 10993.7358
	+SHAKE stats (type/ave/delta) on step 208000
	+ 3 1.00007 1.44102e-05
	+ 4 109.47 0.000867543
	+---------------- Step 208000 ----- CPU = 562.2061 (sec) ----------------
	+TotEng = -3367.0955 KinEng = 656.6634 Temp = 302.6057
	+PotEng = -4023.7588 E_bond = 3.6895 E_angle = 1.3685
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.1320
	+E_coul = 14625.8529 E_long = -19426.8018 Press = -159.2503
	+Volume = 10922.3491
	+SHAKE stats (type/ave/delta) on step 209000
	+ 3 0.999943 1.33272e-05
	+ 4 109.47 0.00109738
	+---------------- Step 209000 ----- CPU = 564.9277 (sec) ----------------
	+TotEng = -3414.4782 KinEng = 629.2757 Temp = 289.9848
	+PotEng = -4043.7539 E_bond = 1.3374 E_angle = 1.2171
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.2434
	+E_coul = 14569.3449 E_long = -19426.8966 Press = 785.7417
	+Volume = 10866.9167
	+SHAKE stats (type/ave/delta) on step 210000
	+ 3 1.00003 3.63631e-06
	+ 4 109.47 0.0003615
	+---------------- Step 210000 ----- CPU = 567.7708 (sec) ----------------
	+TotEng = -3381.2057 KinEng = 614.3647 Temp = 283.1135
	+PotEng = -3995.5704 E_bond = 2.8346 E_angle = 2.3873
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.3269
	+E_coul = 14650.0700 E_long = -19427.1892 Press = 1030.6124
	+Volume = 10769.1034
	+SHAKE stats (type/ave/delta) on step 211000
	+ 3 1.00001 7.43308e-06
	+ 4 109.47 0.000676594
	+---------------- Step 211000 ----- CPU = 570.5327 (sec) ----------------
	+TotEng = -3331.9003 KinEng = 650.1623 Temp = 299.6099
	+PotEng = -3982.0626 E_bond = 0.3667 E_angle = 2.5070
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8321
	+E_coul = 14684.3200 E_long = -19426.0884 Press = 770.3359
	+Volume = 10820.9270
	+SHAKE stats (type/ave/delta) on step 212000
	+ 3 1.00003 1.06166e-05
	+ 4 109.47 0.000991599
	+---------------- Step 212000 ----- CPU = 573.2611 (sec) ----------------
	+TotEng = -3393.0383 KinEng = 645.1249 Temp = 297.2885
	+PotEng = -4038.1632 E_bond = 1.4358 E_angle = 1.7602
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6881
	+E_coul = 14666.0179 E_long = -19427.0653 Press = -1017.9279
	+Volume = 10854.2166
	+SHAKE stats (type/ave/delta) on step 213000
	+ 3 1.00001 6.21906e-06
	+ 4 109.47 0.000533774
	+---------------- Step 213000 ----- CPU = 575.9615 (sec) ----------------
	+TotEng = -3369.7226 KinEng = 630.0069 Temp = 290.3218
	+PotEng = -3999.7296 E_bond = 0.7624 E_angle = 2.5867
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8231
	+E_coul = 14667.9781 E_long = -19424.8799 Press = -252.2961
	+Volume = 11070.9256
	+SHAKE stats (type/ave/delta) on step 214000
	+ 3 0.999993 1.1772e-05
	+ 4 109.47 0.00163512
	+---------------- Step 214000 ----- CPU = 578.8660 (sec) ----------------
	+TotEng = -3351.2657 KinEng = 642.4596 Temp = 296.0603
	+PotEng = -3993.7253 E_bond = 1.1600 E_angle = 1.8512
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3094
	+E_coul = 14699.2967 E_long = -19426.3426 Press = -215.5376
	+Volume = 10897.4310
	+SHAKE stats (type/ave/delta) on step 215000
	+ 3 0.999996 8.36558e-06
	+ 4 109.47 0.000765539
	+---------------- Step 215000 ----- CPU = 581.6032 (sec) ----------------
	+TotEng = -3354.8849 KinEng = 662.2467 Temp = 305.1786
	+PotEng = -4017.1316 E_bond = 1.1817 E_angle = 3.8131
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9415
	+E_coul = 14651.9236 E_long = -19425.9915 Press = -301.6290
	+Volume = 10880.4223
	+SHAKE stats (type/ave/delta) on step 216000
	+ 3 1.00003 5.31198e-06
	+ 4 109.47 0.000496187
	+---------------- Step 216000 ----- CPU = 584.3436 (sec) ----------------
	+TotEng = -3373.7266 KinEng = 644.0618 Temp = 296.7986
	+PotEng = -4017.7884 E_bond = 1.5112 E_angle = 3.1627
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5634
	+E_coul = 14644.2855 E_long = -19424.3112 Press = 209.4297
	+Volume = 10816.0032
	+SHAKE stats (type/ave/delta) on step 217000
	+ 3 0.99984 9.87504e-06
	+ 4 109.47 0.00102651
	+---------------- Step 217000 ----- CPU = 587.1232 (sec) ----------------
	+TotEng = -3324.8052 KinEng = 654.8627 Temp = 301.7759
	+PotEng = -3979.6679 E_bond = 1.1373 E_angle = 4.6067
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 842.9644
	+E_coul = 14598.0826 E_long = -19426.4588 Press = 2703.2937
	+Volume = 10702.6896
	+SHAKE stats (type/ave/delta) on step 218000
	+ 3 1.00003 4.74129e-06
	+ 4 109.47 0.00046599
	+---------------- Step 218000 ----- CPU = 589.7623 (sec) ----------------
	+TotEng = -3371.4223 KinEng = 632.0872 Temp = 291.2804
	+PotEng = -4003.5096 E_bond = 1.0623 E_angle = 5.0474
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.7796
	+E_coul = 14652.2220 E_long = -19427.6209 Press = 204.8265
	+Volume = 10931.8933
	+SHAKE stats (type/ave/delta) on step 219000
	+ 3 0.999906 9.03016e-06
	+ 4 109.47 0.000667815
	+---------------- Step 219000 ----- CPU = 592.4239 (sec) ----------------
	+TotEng = -3403.7951 KinEng = 648.4606 Temp = 298.8257
	+PotEng = -4052.2557 E_bond = 0.8577 E_angle = 2.7519
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.2052
	+E_coul = 14590.2482 E_long = -19428.3187 Press = 310.2460
	+Volume = 10772.9259
	+SHAKE stats (type/ave/delta) on step 220000
	+ 3 1.00006 7.30376e-06
	+ 4 109.47 0.000624338
	+---------------- Step 220000 ----- CPU = 595.0613 (sec) ----------------
	+TotEng = -3370.2480 KinEng = 666.2517 Temp = 307.0242
	+PotEng = -4036.4997 E_bond = 0.9092 E_angle = 1.0214
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.6693
	+E_coul = 14609.1174 E_long = -19426.2168 Press = 405.9016
	+Volume = 10894.9742
	+SHAKE stats (type/ave/delta) on step 221000
	+ 3 1.00005 9.51638e-06
	+ 4 109.47 0.000847344
	+---------------- Step 221000 ----- CPU = 597.7877 (sec) ----------------
	+TotEng = -3403.7562 KinEng = 671.8876 Temp = 309.6214
	+PotEng = -4075.6437 E_bond = 1.5382 E_angle = 2.9751
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.6733
	+E_coul = 14540.1278 E_long = -19427.9582 Press = 1359.1470
	+Volume = 10543.2779
	+SHAKE stats (type/ave/delta) on step 222000
	+ 3 0.999843 4.09408e-06
	+ 4 109.47 0.000349162
	+---------------- Step 222000 ----- CPU = 600.5791 (sec) ----------------
	+TotEng = -3383.6610 KinEng = 667.5651 Temp = 307.6295
	+PotEng = -4051.2261 E_bond = 1.8869 E_angle = 4.6045
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.9124
	+E_coul = 14583.2971 E_long = -19426.9271 Press = 397.3073
	+Volume = 10764.3240
	+SHAKE stats (type/ave/delta) on step 223000
	+ 3 1.00001 3.93261e-06
	+ 4 109.47 0.000375061
	+---------------- Step 223000 ----- CPU = 603.3962 (sec) ----------------
	+TotEng = -3347.3246 KinEng = 680.2718 Temp = 313.4850
	+PotEng = -4027.5964 E_bond = 0.6419 E_angle = 2.1467
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.9273
	+E_coul = 14636.8875 E_long = -19428.1997 Press = -13.6632
	+Volume = 11019.0705
	+SHAKE stats (type/ave/delta) on step 224000
	+ 3 1.00001 4.66176e-06
	+ 4 109.47 0.000407234
	+---------------- Step 224000 ----- CPU = 606.0671 (sec) ----------------
	+TotEng = -3402.3329 KinEng = 680.7074 Temp = 313.6857
	+PotEng = -4083.0403 E_bond = 0.5295 E_angle = 4.2806
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7047
	+E_coul = 14572.1115 E_long = -19427.6667 Press = 13.4014
	+Volume = 10789.6953
	+SHAKE stats (type/ave/delta) on step 225000
	+ 3 1.00006 1.04466e-05
	+ 4 109.47 0.000837108
	+---------------- Step 225000 ----- CPU = 609.0698 (sec) ----------------
	+TotEng = -3391.5562 KinEng = 646.7169 Temp = 298.0221
	+PotEng = -4038.2730 E_bond = 1.7158 E_angle = 3.0845
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.9637
	+E_coul = 14643.0947 E_long = -19427.1318 Press = -225.7480
	+Volume = 10782.3404
	+SHAKE stats (type/ave/delta) on step 226000
	+ 3 0.999952 4.17415e-06
	+ 4 109.47 0.000382345
	+---------------- Step 226000 ----- CPU = 611.9278 (sec) ----------------
	+TotEng = -3395.8147 KinEng = 643.0231 Temp = 296.3199
	+PotEng = -4038.8377 E_bond = 0.7043 E_angle = 3.5536
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6632
	+E_coul = 14615.8773 E_long = -19426.6361 Press = 24.6034
	+Volume = 10809.6725
	+SHAKE stats (type/ave/delta) on step 227000
	+ 3 1.00011 8.77477e-06
	+ 4 109.47 0.000753023
	+---------------- Step 227000 ----- CPU = 614.7285 (sec) ----------------
	+TotEng = -3395.8953 KinEng = 638.9537 Temp = 294.4447
	+PotEng = -4034.8489 E_bond = 1.4084 E_angle = 3.6635
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.6324
	+E_coul = 14602.5304 E_long = -19427.0837 Press = 930.0247
	+Volume = 10681.7710
	+SHAKE stats (type/ave/delta) on step 228000
	+ 3 0.999905 8.90411e-06
	+ 4 109.47 0.000774787
	+---------------- Step 228000 ----- CPU = 617.5936 (sec) ----------------
	+TotEng = -3333.5844 KinEng = 665.8668 Temp = 306.8468
	+PotEng = -3999.4511 E_bond = 1.3408 E_angle = 3.1416
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 831.3227
	+E_coul = 14587.5021 E_long = -19422.7582 Press = 1335.2548
	+Volume = 11085.4103
	+SHAKE stats (type/ave/delta) on step 229000
	+ 3 0.999967 1.26747e-05
	+ 4 109.47 0.0011803
	+---------------- Step 229000 ----- CPU = 620.3074 (sec) ----------------
	+TotEng = -3362.2025 KinEng = 684.3018 Temp = 315.3421
	+PotEng = -4046.5043 E_bond = 1.1332 E_angle = 2.8806
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.6030
	+E_coul = 14615.6712 E_long = -19425.7923 Press = -114.0868
	+Volume = 10991.6672
	+SHAKE stats (type/ave/delta) on step 230000
	+ 3 0.999961 3.99352e-06
	+ 4 109.47 0.000412484
	+---------------- Step 230000 ----- CPU = 623.5998 (sec) ----------------
	+TotEng = -3359.2356 KinEng = 656.3024 Temp = 302.4394
	+PotEng = -4015.5381 E_bond = 1.3308 E_angle = 2.7992
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9369
	+E_coul = 14700.2687 E_long = -19424.8736 Press = -686.9493
	+Volume = 10771.6596
	+SHAKE stats (type/ave/delta) on step 231000
	+ 3 0.999962 4.2784e-06
	+ 4 109.47 0.000369278
	+---------------- Step 231000 ----- CPU = 626.2872 (sec) ----------------
	+TotEng = -3385.9546 KinEng = 627.6425 Temp = 289.2322
	+PotEng = -4013.5971 E_bond = 0.6478 E_angle = 3.2915
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7114
	+E_coul = 14621.2724 E_long = -19426.5202 Press = 565.7923
	+Volume = 10947.6338
	+SHAKE stats (type/ave/delta) on step 232000
	+ 3 1.00012 4.73727e-06
	+ 4 109.47 0.000416266
	+---------------- Step 232000 ----- CPU = 629.0519 (sec) ----------------
	+TotEng = -3377.8932 KinEng = 625.1439 Temp = 288.0808
	+PotEng = -4003.0371 E_bond = 0.6192 E_angle = 1.0236
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6117
	+E_coul = 14650.5997 E_long = -19424.8912 Press = -11.9129
	+Volume = 11070.7524
	+SHAKE stats (type/ave/delta) on step 233000
	+ 3 0.999967 4.87484e-06
	+ 4 109.47 0.00038997
	+---------------- Step 233000 ----- CPU = 631.7849 (sec) ----------------
	+TotEng = -3425.0898 KinEng = 639.8838 Temp = 294.8733
	+PotEng = -4064.9736 E_bond = 0.9353 E_angle = 3.3411
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.7515
	+E_coul = 14587.8775 E_long = -19425.8789 Press = 39.6431
	+Volume = 10821.8793
	+SHAKE stats (type/ave/delta) on step 234000
	+ 3 1.00005 5.28686e-06
	+ 4 109.47 0.000475324
	+---------------- Step 234000 ----- CPU = 634.4168 (sec) ----------------
	+TotEng = -3373.6855 KinEng = 625.4050 Temp = 288.2011
	+PotEng = -3999.0905 E_bond = 1.0899 E_angle = 1.4269
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.2401
	+E_coul = 14631.1118 E_long = -19426.9592 Press = 1149.0739
	+Volume = 10804.1944
	+SHAKE stats (type/ave/delta) on step 235000
	+ 3 0.999966 7.29888e-06
	+ 4 109.47 0.000485603
	+---------------- Step 235000 ----- CPU = 637.0345 (sec) ----------------
	+TotEng = -3325.7973 KinEng = 655.5924 Temp = 302.1122
	+PotEng = -3981.3897 E_bond = 2.0498 E_angle = 1.0318
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5932
	+E_coul = 14699.5503 E_long = -19427.6147 Press = -138.3251
	+Volume = 11143.9136
	+SHAKE stats (type/ave/delta) on step 236000
	+ 3 0.999979 9.51172e-06
	+ 4 109.47 0.000723987
	+---------------- Step 236000 ----- CPU = 639.6130 (sec) ----------------
	+TotEng = -3403.6208 KinEng = 618.5943 Temp = 285.0626
	+PotEng = -4022.2151 E_bond = 1.3360 E_angle = 1.1449
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.4653
	+E_coul = 14675.6756 E_long = -19427.8369 Press = -1138.0666
	+Volume = 11062.9726
	+SHAKE stats (type/ave/delta) on step 237000
	+ 3 1.00007 8.69988e-06
	+ 4 109.47 0.00088256
	+---------------- Step 237000 ----- CPU = 642.2578 (sec) ----------------
	+TotEng = -3363.4214 KinEng = 649.3559 Temp = 299.2382
	+PotEng = -4012.7772 E_bond = 1.2719 E_angle = 1.4809
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.7095
	+E_coul = 14618.1179 E_long = -19428.3575 Press = 996.6203
	+Volume = 10809.8878
	+SHAKE stats (type/ave/delta) on step 238000
	+ 3 0.999901 4.70201e-06
	+ 4 109.47 0.000375765
	+---------------- Step 238000 ----- CPU = 645.0910 (sec) ----------------
	+TotEng = -3373.9897 KinEng = 648.1494 Temp = 298.6823
	+PotEng = -4022.1391 E_bond = 2.4063 E_angle = 2.5824
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2132
	+E_coul = 14615.1225 E_long = -19422.4634 Press = 1120.6730
	+Volume = 10547.5020
	+SHAKE stats (type/ave/delta) on step 239000
	+ 3 1.00006 1.11535e-05
	+ 4 109.47 0.000845303
	+---------------- Step 239000 ----- CPU = 647.9419 (sec) ----------------
	+TotEng = -3328.8525 KinEng = 686.2229 Temp = 316.2274
	+PotEng = -4015.0754 E_bond = 1.7783 E_angle = 4.0686
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.4121
	+E_coul = 14628.8669 E_long = -19430.2013 Press = 828.3550
	+Volume = 10779.7459
	+SHAKE stats (type/ave/delta) on step 240000
	+ 3 1.00007 3.78116e-06
	+ 4 109.47 0.000449532
	+---------------- Step 240000 ----- CPU = 650.6961 (sec) ----------------
	+TotEng = -3371.9297 KinEng = 637.8791 Temp = 293.9495
	+PotEng = -4009.8087 E_bond = 1.7077 E_angle = 4.2203
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.0544
	+E_coul = 14611.2941 E_long = -19426.0851 Press = 945.1791
	+Volume = 10924.2112
	+SHAKE stats (type/ave/delta) on step 241000
	+ 3 1.00006 3.80401e-06
	+ 4 109.47 0.000352264
	+---------------- Step 241000 ----- CPU = 653.5250 (sec) ----------------
	+TotEng = -3328.3111 KinEng = 651.4269 Temp = 300.1926
	+PotEng = -3979.7379 E_bond = 1.2272 E_angle = 3.1704
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.1255
	+E_coul = 14716.9590 E_long = -19427.2201 Press = 31.9938
	+Volume = 10694.2113
	+SHAKE stats (type/ave/delta) on step 242000
	+ 3 1.00011 4.65265e-06
	+ 4 109.47 0.000392112
	+---------------- Step 242000 ----- CPU = 656.2000 (sec) ----------------
	+TotEng = -3320.3147 KinEng = 693.3734 Temp = 319.5225
	+PotEng = -4013.6881 E_bond = 1.4017 E_angle = 2.4364
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.0356
	+E_coul = 14631.4246 E_long = -19425.9865 Press = 761.4762
	+Volume = 10819.7346
	+SHAKE stats (type/ave/delta) on step 243000
	+ 3 1.00006 5.97252e-06
	+ 4 109.47 0.000659904
	+---------------- Step 243000 ----- CPU = 658.7531 (sec) ----------------
	+TotEng = -3354.5677 KinEng = 628.1754 Temp = 289.4778
	+PotEng = -3982.7432 E_bond = 0.8621 E_angle = 4.1451
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.3308
	+E_coul = 14683.6988 E_long = -19423.7800 Press = -120.1142
	+Volume = 11159.4695
	+SHAKE stats (type/ave/delta) on step 244000
	+ 3 0.999987 5.06872e-06
	+ 4 109.47 0.000415528
	+---------------- Step 244000 ----- CPU = 661.3377 (sec) ----------------
	+TotEng = -3421.0753 KinEng = 636.5442 Temp = 293.3343
	+PotEng = -4057.6196 E_bond = 0.7231 E_angle = 1.9948
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8503
	+E_coul = 14613.7036 E_long = -19426.8914 Press = -344.6954
	+Volume = 10828.7424
	+SHAKE stats (type/ave/delta) on step 245000
	+ 3 1.00008 4.05063e-06
	+ 4 109.47 0.000375159
	+---------------- Step 245000 ----- CPU = 664.0445 (sec) ----------------
	+TotEng = -3395.7367 KinEng = 649.5213 Temp = 299.3145
	+PotEng = -4045.2580 E_bond = 2.3603 E_angle = 1.4005
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5757
	+E_coul = 14636.8214 E_long = -19427.4159 Press = -162.6511
	+Volume = 10757.3779
	+SHAKE stats (type/ave/delta) on step 246000
	+ 3 1.00009 6.15693e-06
	+ 4 109.47 0.000549706
	+---------------- Step 246000 ----- CPU = 666.7243 (sec) ----------------
	+TotEng = -3411.2907 KinEng = 663.3152 Temp = 305.6710
	+PotEng = -4074.6059 E_bond = 0.8129 E_angle = 3.5368
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8968
	+E_coul = 14588.5238 E_long = -19426.3762 Press = -316.7598
	+Volume = 10998.9197
	+SHAKE stats (type/ave/delta) on step 247000
	+ 3 0.999969 5.94974e-06
	+ 4 109.47 0.000521649
	+---------------- Step 247000 ----- CPU = 669.5734 (sec) ----------------
	+TotEng = -3358.8582 KinEng = 661.3619 Temp = 304.7709
	+PotEng = -4020.2201 E_bond = 1.2060 E_angle = 2.8204
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.2376
	+E_coul = 14637.8322 E_long = -19429.3162 Press = 655.2203
	+Volume = 10742.1480
	+SHAKE stats (type/ave/delta) on step 248000
	+ 3 1.00006 4.90033e-06
	+ 4 109.47 0.00037534
	+---------------- Step 248000 ----- CPU = 672.2386 (sec) ----------------
	+TotEng = -3365.9063 KinEng = 645.1859 Temp = 297.3166
	+PotEng = -4011.0923 E_bond = 1.6391 E_angle = 1.8713
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.3799
	+E_coul = 14611.5478 E_long = -19427.5304 Press = 394.0852
	+Volume = 11015.1074
	+SHAKE stats (type/ave/delta) on step 249000
	+ 3 0.999946 5.52015e-06
	+ 4 109.47 0.00043885
	+---------------- Step 249000 ----- CPU = 674.9025 (sec) ----------------
	+TotEng = -3398.4543 KinEng = 655.0277 Temp = 301.8520
	+PotEng = -4053.4821 E_bond = 1.2995 E_angle = 1.9102
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4433
	+E_coul = 14607.2983 E_long = -19424.4334 Press = -170.3263
	+Volume = 10943.4885
	+SHAKE stats (type/ave/delta) on step 250000
	+ 3 0.999976 3.59962e-06
	+ 4 109.47 0.000395457
	+---------------- Step 250000 ----- CPU = 677.5469 (sec) ----------------
	+TotEng = -3342.1108 KinEng = 665.3492 Temp = 306.6083
	+PotEng = -4007.4600 E_bond = 0.9431 E_angle = 4.0694
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8971
	+E_coul = 14672.9141 E_long = -19427.2837 Press = -226.9969
	+Volume = 11039.8533
	+SHAKE stats (type/ave/delta) on step 251000
	+ 3 1.0001 4.18849e-06
	+ 4 109.47 0.000443205
	+---------------- Step 251000 ----- CPU = 680.2892 (sec) ----------------
	+TotEng = -3460.7478 KinEng = 640.9960 Temp = 295.3858
	+PotEng = -4101.7438 E_bond = 2.1353 E_angle = 2.2473
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.0647
	+E_coul = 14516.6231 E_long = -19426.8142 Press = 40.6854
	+Volume = 10911.5297
	+SHAKE stats (type/ave/delta) on step 252000
	+ 3 0.999947 4.85649e-06
	+ 4 109.47 0.000436665
	+---------------- Step 252000 ----- CPU = 682.9305 (sec) ----------------
	+TotEng = -3363.1812 KinEng = 651.3235 Temp = 300.1450
	+PotEng = -4014.5047 E_bond = 2.8936 E_angle = 2.7217
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 834.0030
	+E_coul = 14573.3835 E_long = -19427.5065 Press = 1412.7064
	+Volume = 10845.5789
	+SHAKE stats (type/ave/delta) on step 253000
	+ 3 1.0002 1.25736e-05
	+ 4 109.47 0.00119587
	+---------------- Step 253000 ----- CPU = 685.6908 (sec) ----------------
	+TotEng = -3345.2620 KinEng = 674.2705 Temp = 310.7195
	+PotEng = -4019.5325 E_bond = 1.6787 E_angle = 2.6272
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.6505
	+E_coul = 14680.6193 E_long = -19425.1082 Press = -269.2601
	+Volume = 10904.7779
	+SHAKE stats (type/ave/delta) on step 254000
	+ 3 0.999831 8.47859e-06
	+ 4 109.47 0.000620039
	+---------------- Step 254000 ----- CPU = 688.5162 (sec) ----------------
	+TotEng = -3378.1688 KinEng = 651.4683 Temp = 300.2117
	+PotEng = -4029.6371 E_bond = 2.4221 E_angle = 1.8244
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6112
	+E_coul = 14629.5659 E_long = -19425.0607 Press = 599.0217
	+Volume = 10661.5921
	+SHAKE stats (type/ave/delta) on step 255000
	+ 3 0.999938 5.04734e-06
	+ 4 109.47 0.000418806
	+---------------- Step 255000 ----- CPU = 691.3363 (sec) ----------------
	+TotEng = -3374.5179 KinEng = 660.1735 Temp = 304.2233
	+PotEng = -4034.6915 E_bond = 0.8005 E_angle = 2.2657
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.3948
	+E_coul = 14596.9260 E_long = -19425.0785 Press = 393.8046
	+Volume = 10889.4972
	+SHAKE stats (type/ave/delta) on step 256000
	+ 3 0.999905 4.88539e-06
	+ 4 109.47 0.000449192
	+---------------- Step 256000 ----- CPU = 694.0817 (sec) ----------------
	+TotEng = -3427.9927 KinEng = 616.8456 Temp = 284.2568
	+PotEng = -4044.8383 E_bond = 1.4329 E_angle = 0.7143
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 827.0251
	+E_coul = 14550.6650 E_long = -19424.6756 Press = 1240.8022
	+Volume = 10875.3863
	+SHAKE stats (type/ave/delta) on step 257000
	+ 3 0.999975 7.03312e-06
	+ 4 109.47 0.000748606
	+---------------- Step 257000 ----- CPU = 696.8254 (sec) ----------------
	+TotEng = -3299.5998 KinEng = 694.6720 Temp = 320.1210
	+PotEng = -3994.2718 E_bond = 0.6219 E_angle = 3.0749
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0705
	+E_coul = 14727.2650 E_long = -19425.3041 Press = -764.6098
	+Volume = 10998.0019
	+SHAKE stats (type/ave/delta) on step 258000
	+ 3 1.00003 7.77659e-06
	+ 4 109.47 0.000679445
	+---------------- Step 258000 ----- CPU = 699.7353 (sec) ----------------
	+TotEng = -3404.5387 KinEng = 606.1751 Temp = 279.3396
	+PotEng = -4010.7139 E_bond = 2.9526 E_angle = 1.8085
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.5148
	+E_coul = 14670.8810 E_long = -19425.8707 Press = -489.7643
	+Volume = 10948.1788
	+SHAKE stats (type/ave/delta) on step 259000
	+ 3 0.999911 1.25722e-05
	+ 4 109.47 0.00102967
	+---------------- Step 259000 ----- CPU = 702.5548 (sec) ----------------
	+TotEng = -3324.8596 KinEng = 666.1127 Temp = 306.9602
	+PotEng = -3990.9724 E_bond = 1.8920 E_angle = 3.4264
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.3015
	+E_coul = 14719.5922 E_long = -19426.1845 Press = -925.8047
	+Volume = 10925.7989
	+SHAKE stats (type/ave/delta) on step 260000
	+ 3 1 5.98413e-06
	+ 4 109.47 0.00055829
	+---------------- Step 260000 ----- CPU = 705.2875 (sec) ----------------
	+TotEng = -3389.6791 KinEng = 643.5096 Temp = 296.5441
	+PotEng = -4033.1887 E_bond = 0.9149 E_angle = 1.9496
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.9254
	+E_coul = 14605.1129 E_long = -19427.0916 Press = 733.3713
	+Volume = 10770.6757
	+SHAKE stats (type/ave/delta) on step 261000
	+ 3 1.0001 5.49943e-06
	+ 4 109.47 0.000445782
	+---------------- Step 261000 ----- CPU = 708.1185 (sec) ----------------
	+TotEng = -3389.2566 KinEng = 651.7785 Temp = 300.3546
	+PotEng = -4041.0351 E_bond = 1.7304 E_angle = 3.3092
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.6159
	+E_coul = 14628.5103 E_long = -19428.2009 Press = 86.3014
	+Volume = 10821.3257
	+SHAKE stats (type/ave/delta) on step 262000
	+ 3 0.99993 1.02251e-05
	+ 4 109.47 0.000932592
	+---------------- Step 262000 ----- CPU = 710.9500 (sec) ----------------
	+TotEng = -3374.1188 KinEng = 656.0719 Temp = 302.3331
	+PotEng = -4030.1907 E_bond = 1.1620 E_angle = 1.3736
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1455
	+E_coul = 14662.5482 E_long = -19426.4200 Press = -658.8644
	+Volume = 10984.1713
	+SHAKE stats (type/ave/delta) on step 263000
	+ 3 0.999997 1.21787e-05
	+ 4 109.47 0.000975534
	+---------------- Step 263000 ----- CPU = 713.6950 (sec) ----------------
	+TotEng = -3428.4521 KinEng = 657.9256 Temp = 303.1874
	+PotEng = -4086.3777 E_bond = 1.8665 E_angle = 1.7333
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.6518
	+E_coul = 14545.8317 E_long = -19425.4611 Press = -75.4017
	+Volume = 10946.4545
	+SHAKE stats (type/ave/delta) on step 264000
	+ 3 1.00014 4.16236e-06
	+ 4 109.47 0.000372557
	+---------------- Step 264000 ----- CPU = 716.3748 (sec) ----------------
	+TotEng = -3420.7283 KinEng = 634.5875 Temp = 292.4327
	+PotEng = -4055.3158 E_bond = 1.3272 E_angle = 3.7232
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.0542
	+E_coul = 14571.7225 E_long = -19425.1429 Press = 267.6503
	+Volume = 11050.0078
	+SHAKE stats (type/ave/delta) on step 265000
	+ 3 1.00004 5.05242e-06
	+ 4 109.47 0.000512196
	+---------------- Step 265000 ----- CPU = 719.1133 (sec) ----------------
	+TotEng = -3376.9229 KinEng = 627.0767 Temp = 288.9715
	+PotEng = -4003.9997 E_bond = 2.0196 E_angle = 2.5685
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.0705
	+E_coul = 14680.0281 E_long = -19425.6863 Press = -538.8221
	+Volume = 11218.9130
	+SHAKE stats (type/ave/delta) on step 266000
	+ 3 1.00002 4.47498e-06
	+ 4 109.47 0.000376162
	+---------------- Step 266000 ----- CPU = 721.7660 (sec) ----------------
	+TotEng = -3376.1055 KinEng = 632.2609 Temp = 291.3605
	+PotEng = -4008.3663 E_bond = 1.7336 E_angle = 3.3231
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3375
	+E_coul = 14711.5943 E_long = -19424.3548 Press = -1498.2544
	+Volume = 11067.1437
	+SHAKE stats (type/ave/delta) on step 267000
	+ 3 0.999815 4.88734e-06
	+ 4 109.47 0.000361882
	+---------------- Step 267000 ----- CPU = 724.3619 (sec) ----------------
	+TotEng = -3401.6379 KinEng = 630.5727 Temp = 290.5825
	+PotEng = -4032.2106 E_bond = 1.7583 E_angle = 4.6550
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.7451
	+E_coul = 14630.9260 E_long = -19423.2950 Press = -229.8354
	+Volume = 10771.6678
	+SHAKE stats (type/ave/delta) on step 268000
	+ 3 0.999952 9.40342e-06
	+ 4 109.47 0.000746196
	+---------------- Step 268000 ----- CPU = 727.0971 (sec) ----------------
	+TotEng = -3333.1887 KinEng = 674.8172 Temp = 310.9714
	+PotEng = -4008.0059 E_bond = 2.4188 E_angle = 1.2742
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.9726
	+E_coul = 14655.8714 E_long = -19425.5429 Press = 517.6668
	+Volume = 10773.3567
	+SHAKE stats (type/ave/delta) on step 269000
	+ 3 1.00013 9.26782e-06
	+ 4 109.47 0.00112665
	+---------------- Step 269000 ----- CPU = 729.8665 (sec) ----------------
	+TotEng = -3373.8236 KinEng = 632.7799 Temp = 291.5997
	+PotEng = -4006.6036 E_bond = 3.2712 E_angle = 1.8989
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9571
	+E_coul = 14643.8991 E_long = -19426.6298 Press = 987.6838
	+Volume = 10708.8494
	+SHAKE stats (type/ave/delta) on step 270000
	+ 3 1.00002 4.29114e-06
	+ 4 109.47 0.00039584
	+---------------- Step 270000 ----- CPU = 732.5599 (sec) ----------------
	+TotEng = -3390.5322 KinEng = 656.4143 Temp = 302.4909
	+PotEng = -4046.9465 E_bond = 2.6789 E_angle = 2.1392
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.1992
	+E_coul = 14633.1992 E_long = -19426.1629 Press = -561.4042
	+Volume = 10814.5671
	+SHAKE stats (type/ave/delta) on step 271000
	+ 3 0.999911 6.34894e-06
	+ 4 109.47 0.000478474
	+---------------- Step 271000 ----- CPU = 735.4649 (sec) ----------------
	+TotEng = -3382.3878 KinEng = 635.5273 Temp = 292.8657
	+PotEng = -4017.9151 E_bond = 0.5390 E_angle = 3.9140
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.6601
	+E_coul = 14609.9325 E_long = -19424.9607 Press = 712.6549
	+Volume = 10853.7204
	+SHAKE stats (type/ave/delta) on step 272000
	+ 3 0.999943 3.84874e-06
	+ 4 109.47 0.000411262
	+---------------- Step 272000 ----- CPU = 738.3240 (sec) ----------------
	+TotEng = -3349.2360 KinEng = 651.8996 Temp = 300.4104
	+PotEng = -4001.1355 E_bond = 4.0977 E_angle = 2.8198
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.9279
	+E_coul = 14701.0392 E_long = -19426.0201 Press = -590.1256
	+Volume = 10977.6311
	+SHAKE stats (type/ave/delta) on step 273000
	+ 3 1.00004 9.03381e-06
	+ 4 109.47 0.00129628
	+---------------- Step 273000 ----- CPU = 741.0887 (sec) ----------------
	+TotEng = -3402.4639 KinEng = 673.4133 Temp = 310.3244
	+PotEng = -4075.8771 E_bond = 2.3537 E_angle = 2.9468
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.2102
	+E_coul = 14547.5463 E_long = -19428.9342 Press = 212.8822
	+Volume = 11072.6722
	+SHAKE stats (type/ave/delta) on step 274000
	+ 3 0.999955 4.38626e-06
	+ 4 109.47 0.000378948
	+---------------- Step 274000 ----- CPU = 743.8283 (sec) ----------------
	+TotEng = -3316.0535 KinEng = 677.1900 Temp = 312.0648
	+PotEng = -3993.2435 E_bond = 2.8964 E_angle = 2.0650
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.0754
	+E_coul = 14717.8245 E_long = -19425.1047 Press = -509.3774
	+Volume = 10714.4460
	+SHAKE stats (type/ave/delta) on step 275000
	+ 3 1.00005 4.24306e-06
	+ 4 109.47 0.0003652
	+---------------- Step 275000 ----- CPU = 746.6702 (sec) ----------------
	+TotEng = -3296.6732 KinEng = 647.5077 Temp = 298.3866
	+PotEng = -3944.1809 E_bond = 0.8115 E_angle = 3.9369
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.0796
	+E_coul = 14743.4935 E_long = -19424.5025 Press = 236.9357
	+Volume = 10918.7972
	+SHAKE stats (type/ave/delta) on step 276000
	+ 3 1.00006 6.79672e-06
	+ 4 109.47 0.000447928
	+---------------- Step 276000 ----- CPU = 749.7018 (sec) ----------------
	+TotEng = -3385.3037 KinEng = 644.8649 Temp = 297.1687
	+PotEng = -4030.1686 E_bond = 1.3398 E_angle = 4.5668
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9360
	+E_coul = 14694.7656 E_long = -19426.7768 Press = -1338.6004
	+Volume = 10767.6364
	+SHAKE stats (type/ave/delta) on step 277000
	+ 3 0.999882 6.00621e-06
	+ 4 109.47 0.000545727
	+---------------- Step 277000 ----- CPU = 752.6514 (sec) ----------------
	+TotEng = -3354.2444 KinEng = 666.0590 Temp = 306.9354
	+PotEng = -4020.3034 E_bond = 1.9056 E_angle = 2.6593
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7724
	+E_coul = 14650.2896 E_long = -19424.9302 Press = 160.7210
	+Volume = 10680.5591
	+SHAKE stats (type/ave/delta) on step 278000
	+ 3 1.00001 7.98075e-06
	+ 4 109.47 0.00103896
	+---------------- Step 278000 ----- CPU = 755.6263 (sec) ----------------
	+TotEng = -3374.9352 KinEng = 636.3267 Temp = 293.2341
	+PotEng = -4011.2619 E_bond = 1.7721 E_angle = 3.3165
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1076
	+E_coul = 14639.1482 E_long = -19426.6063 Press = -28.8040
	+Volume = 11046.3781
	+SHAKE stats (type/ave/delta) on step 279000
	+ 3 1.00001 8.14155e-06
	+ 4 109.47 0.000627361
	+---------------- Step 279000 ----- CPU = 758.4874 (sec) ----------------
	+TotEng = -3400.3410 KinEng = 625.3267 Temp = 288.1650
	+PotEng = -4025.6677 E_bond = 2.4030 E_angle = 3.0064
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.2465
	+E_coul = 14646.5741 E_long = -19426.8976 Press = -165.6308
	+Volume = 10847.9885
	+SHAKE stats (type/ave/delta) on step 280000
	+ 3 1.00023 1.90045e-05
	+ 4 109.47 0.00133077
	+---------------- Step 280000 ----- CPU = 761.3112 (sec) ----------------
	+TotEng = -3391.1067 KinEng = 645.1586 Temp = 297.3041
	+PotEng = -4036.2653 E_bond = 2.6625 E_angle = 3.7533
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0252
	+E_coul = 14654.9106 E_long = -19427.6170 Press = -494.2969
	+Volume = 10684.4941
	+SHAKE stats (type/ave/delta) on step 281000
	+ 3 0.999916 6.89306e-06
	+ 4 109.47 0.000770009
	+---------------- Step 281000 ----- CPU = 764.0512 (sec) ----------------
	+TotEng = -3416.4819 KinEng = 628.0094 Temp = 289.4013
	+PotEng = -4044.4914 E_bond = 1.0597 E_angle = 1.5303
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.9005
	+E_coul = 14596.2674 E_long = -19428.2492 Press = 662.7886
	+Volume = 10592.6071
	+SHAKE stats (type/ave/delta) on step 282000
	+ 3 1.00011 1.02433e-05
	+ 4 109.47 0.00108361
	+---------------- Step 282000 ----- CPU = 766.7786 (sec) ----------------
	+TotEng = -3390.2777 KinEng = 672.3846 Temp = 309.8504
	+PotEng = -4062.6622 E_bond = 1.6047 E_angle = 2.8511
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.7139
	+E_coul = 14564.4190 E_long = -19427.2509 Press = 1136.2246
	+Volume = 10710.9126
	+SHAKE stats (type/ave/delta) on step 283000
	+ 3 1.00001 5.53062e-06
	+ 4 109.47 0.00055082
	+---------------- Step 283000 ----- CPU = 769.6879 (sec) ----------------
	+TotEng = -3390.6752 KinEng = 660.1611 Temp = 304.2176
	+PotEng = -4050.8363 E_bond = 1.3806 E_angle = 2.6351
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0371
	+E_coul = 14669.5762 E_long = -19427.4654 Press = -845.4179
	+Volume = 10757.7829
	+SHAKE stats (type/ave/delta) on step 284000
	+ 3 1.0001 5.62346e-06
	+ 4 109.47 0.000573374
	+---------------- Step 284000 ----- CPU = 772.4917 (sec) ----------------
	+TotEng = -3368.9818 KinEng = 651.3934 Temp = 300.1772
	+PotEng = -4020.3752 E_bond = 1.2659 E_angle = 4.4007
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.4199
	+E_coul = 14631.3768 E_long = -19426.8385 Press = 830.9722
	+Volume = 10667.1447
	+SHAKE stats (type/ave/delta) on step 285000
	+ 3 1.00006 9.8362e-06
	+ 4 109.47 0.000813667
	+---------------- Step 285000 ----- CPU = 775.2521 (sec) ----------------
	+TotEng = -3308.5530 KinEng = 670.5785 Temp = 309.0181
	+PotEng = -3979.1315 E_bond = 2.4806 E_angle = 3.2042
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.0441
	+E_coul = 14725.2967 E_long = -19428.1571 Press = -469.8914
	+Volume = 10938.7037
	+SHAKE stats (type/ave/delta) on step 286000
	+ 3 0.999974 4.41718e-06
	+ 4 109.47 0.000435061
	+---------------- Step 286000 ----- CPU = 778.0785 (sec) ----------------
	+TotEng = -3403.3661 KinEng = 664.6893 Temp = 306.3042
	+PotEng = -4068.0553 E_bond = 1.4945 E_angle = 3.4739
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.4985
	+E_coul = 14570.6780 E_long = -19427.2003 Press = 445.2273
	+Volume = 10837.9871
	+SHAKE stats (type/ave/delta) on step 287000
	+ 3 1.00005 7.59346e-06
	+ 4 109.47 0.000703162
	+---------------- Step 287000 ----- CPU = 781.0620 (sec) ----------------
	+TotEng = -3387.6115 KinEng = 680.3069 Temp = 313.5012
	+PotEng = -4067.9184 E_bond = 2.2156 E_angle = 2.9540
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1834
	+E_coul = 14636.5173 E_long = -19427.7886 Press = -865.4316
	+Volume = 10987.5591
	+SHAKE stats (type/ave/delta) on step 288000
	+ 3 0.999978 4.15474e-06
	+ 4 109.47 0.000506314
	+---------------- Step 288000 ----- CPU = 784.0735 (sec) ----------------
	+TotEng = -3421.4606 KinEng = 677.4499 Temp = 312.1846
	+PotEng = -4098.9105 E_bond = 1.1875 E_angle = 2.7111
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.0963
	+E_coul = 14526.1836 E_long = -19428.0890 Press = 374.2735
	+Volume = 10725.0765
	+SHAKE stats (type/ave/delta) on step 289000
	+ 3 1.00003 7.84777e-06
	+ 4 109.47 0.000632935
	+---------------- Step 289000 ----- CPU = 787.0881 (sec) ----------------
	+TotEng = -3431.2507 KinEng = 635.8706 Temp = 293.0239
	+PotEng = -4067.1213 E_bond = 3.6189 E_angle = 3.0050
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.3424
	+E_coul = 14560.6870 E_long = -19428.7746 Press = 203.7421
	+Volume = 10765.2511
	+SHAKE stats (type/ave/delta) on step 290000
	+ 3 0.999916 6.8093e-06
	+ 4 109.47 0.000843593
	+---------------- Step 290000 ----- CPU = 790.0674 (sec) ----------------
	+TotEng = -3369.1365 KinEng = 657.1545 Temp = 302.8320
	+PotEng = -4026.2909 E_bond = 0.5872 E_angle = 3.9549
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.3747
	+E_coul = 14602.9038 E_long = -19425.1116 Press = 680.7839
	+Volume = 10833.3233
	+SHAKE stats (type/ave/delta) on step 291000
	+ 3 0.999986 5.57953e-06
	+ 4 109.47 0.000486442
	+---------------- Step 291000 ----- CPU = 793.0353 (sec) ----------------
	+TotEng = -3352.4113 KinEng = 629.6176 Temp = 290.1424
	+PotEng = -3982.0289 E_bond = 2.1615 E_angle = 4.1029
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.4293
	+E_coul = 14685.1891 E_long = -19423.9116 Press = 360.6258
	+Volume = 10906.4180
	+SHAKE stats (type/ave/delta) on step 292000
	+ 3 0.999964 5.6612e-06
	+ 4 109.47 0.000458017
	+---------------- Step 292000 ----- CPU = 795.9855 (sec) ----------------
	+TotEng = -3304.6445 KinEng = 670.4415 Temp = 308.9550
	+PotEng = -3975.0860 E_bond = 2.6636 E_angle = 2.8110
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5954
	+E_coul = 14685.9518 E_long = -19426.1078 Press = 340.6385
	+Volume = 10995.9555
	+SHAKE stats (type/ave/delta) on step 293000
	+ 3 1.00003 4.06001e-06
	+ 4 109.47 0.000382141
	+---------------- Step 293000 ----- CPU = 798.9498 (sec) ----------------
	+TotEng = -3309.1546 KinEng = 669.1085 Temp = 308.3407
	+PotEng = -3978.2631 E_bond = 2.5455 E_angle = 5.5491
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7565
	+E_coul = 14702.6514 E_long = -19423.7656 Press = -128.5934
	+Volume = 10875.9312
	+SHAKE stats (type/ave/delta) on step 294000
	+ 3 1.00004 6.46929e-06
	+ 4 109.47 0.000727619
	+---------------- Step 294000 ----- CPU = 801.8996 (sec) ----------------
	+TotEng = -3382.5206 KinEng = 637.4132 Temp = 293.7348
	+PotEng = -4019.9337 E_bond = 2.4240 E_angle = 4.2758
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.7618
	+E_coul = 14655.2492 E_long = -19423.6445 Press = -113.4742
	+Volume = 10847.8987
	+SHAKE stats (type/ave/delta) on step 295000
	+ 3 0.999952 3.69903e-06
	+ 4 109.47 0.000356814
	+---------------- Step 295000 ----- CPU = 804.9047 (sec) ----------------
	+TotEng = -3373.0356 KinEng = 651.2431 Temp = 300.1079
	+PotEng = -4024.2787 E_bond = 2.0223 E_angle = 4.9322
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6423
	+E_coul = 14659.2730 E_long = -19427.1485 Press = -78.7944
	+Volume = 10808.1675
	+SHAKE stats (type/ave/delta) on step 296000
	+ 3 1.00001 1.0512e-05
	+ 4 109.47 0.00097998
	+---------------- Step 296000 ----- CPU = 807.8833 (sec) ----------------
	+TotEng = -3427.6828 KinEng = 627.4930 Temp = 289.1633
	+PotEng = -4055.1757 E_bond = 2.1625 E_angle = 2.1640
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.6115
	+E_coul = 14594.8369 E_long = -19429.9506 Press = -191.8285
	+Volume = 10945.1266
	+SHAKE stats (type/ave/delta) on step 297000
	+ 3 0.999949 8.46822e-06
	+ 4 109.47 0.000727489
	+---------------- Step 297000 ----- CPU = 811.0547 (sec) ----------------
	+TotEng = -3339.2597 KinEng = 681.1742 Temp = 313.9008
	+PotEng = -4020.4338 E_bond = 1.5711 E_angle = 5.6460
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0420
	+E_coul = 14633.4728 E_long = -19424.1657 Press = 109.9751
	+Volume = 10962.6529
	+SHAKE stats (type/ave/delta) on step 298000
	+ 3 0.9999 4.79053e-06
	+ 4 109.47 0.000510354
	+---------------- Step 298000 ----- CPU = 814.0451 (sec) ----------------
	+TotEng = -3399.5792 KinEng = 678.2664 Temp = 312.5609
	+PotEng = -4077.8456 E_bond = 2.3190 E_angle = 5.4775
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.7403
	+E_coul = 14521.5514 E_long = -19424.9337 Press = 591.7204
	+Volume = 10902.8376
	+SHAKE stats (type/ave/delta) on step 299000
	+ 3 1.00004 3.89804e-06
	+ 4 109.47 0.000391001
	+---------------- Step 299000 ----- CPU = 817.0152 (sec) ----------------
	+TotEng = -3431.7051 KinEng = 643.3868 Temp = 296.4875
	+PotEng = -4075.0919 E_bond = 0.8518 E_angle = 1.5362
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 833.7786
	+E_coul = 14515.2812 E_long = -19426.5397 Press = 1068.7952
	+Volume = 10865.0805
	+SHAKE stats (type/ave/delta) on step 300000
	+ 3 1.00005 7.68481e-06
	+ 4 109.47 0.000483989
	+---------------- Step 300000 ----- CPU = 819.9562 (sec) ----------------
	+TotEng = -3407.4001 KinEng = 621.6628 Temp = 286.4766
	+PotEng = -4029.0629 E_bond = 2.4024 E_angle = 4.2903
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0221
	+E_coul = 14628.2014 E_long = -19426.9791 Press = -162.1241
	+Volume = 10948.4278
	+SHAKE stats (type/ave/delta) on step 301000
	+ 3 1 4.16916e-06
	+ 4 109.47 0.00037307
	+---------------- Step 301000 ----- CPU = 822.6648 (sec) ----------------
	+TotEng = -3406.2766 KinEng = 616.5393 Temp = 284.1156
	+PotEng = -4022.8159 E_bond = 3.6002 E_angle = 2.3912
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1428
	+E_coul = 14658.3338 E_long = -19423.2839 Press = -694.2338
	+Volume = 10949.8698
	+SHAKE stats (type/ave/delta) on step 302000
	+ 3 1.00008 1.3207e-05
	+ 4 109.47 0.00148648
	+---------------- Step 302000 ----- CPU = 825.3889 (sec) ----------------
	+TotEng = -3381.3703 KinEng = 653.6356 Temp = 301.2104
	+PotEng = -4035.0059 E_bond = 1.9659 E_angle = 4.5298
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3904
	+E_coul = 14669.2905 E_long = -19426.1825 Press = -458.6697
	+Volume = 10756.1408
	+SHAKE stats (type/ave/delta) on step 303000
	+ 3 1.0001 6.18583e-06
	+ 4 109.47 0.000651287
	+---------------- Step 303000 ----- CPU = 828.2068 (sec) ----------------
	+TotEng = -3433.8203 KinEng = 635.4592 Temp = 292.8343
	+PotEng = -4069.2794 E_bond = 2.2448 E_angle = 3.2311
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0687
	+E_coul = 14636.9240 E_long = -19428.7480 Press = -814.6505
	+Volume = 10757.2358
	+SHAKE stats (type/ave/delta) on step 304000
	+ 3 1.00001 4.01777e-06
	+ 4 109.47 0.000350612
	+---------------- Step 304000 ----- CPU = 831.2581 (sec) ----------------
	+TotEng = -3336.4060 KinEng = 640.7531 Temp = 295.2739
	+PotEng = -3977.1591 E_bond = 4.1933 E_angle = 1.9147
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.2031
	+E_coul = 14664.5428 E_long = -19424.0129 Press = 845.9069
	+Volume = 10882.0794
	+SHAKE stats (type/ave/delta) on step 305000
	+ 3 1.00005 5.21223e-06
	+ 4 109.47 0.000470019
	+---------------- Step 305000 ----- CPU = 834.1781 (sec) ----------------
	+TotEng = -3405.1766 KinEng = 635.8905 Temp = 293.0331
	+PotEng = -4041.0670 E_bond = 1.1751 E_angle = 4.2950
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 846.9663
	+E_coul = 14530.0022 E_long = -19423.5057 Press = 1733.0453
	+Volume = 10758.7575
	+SHAKE stats (type/ave/delta) on step 306000
	+ 3 0.999956 3.48226e-06
	+ 4 109.47 0.000380152
	+---------------- Step 306000 ----- CPU = 837.0913 (sec) ----------------
	+TotEng = -3386.5018 KinEng = 639.4792 Temp = 294.6868
	+PotEng = -4025.9809 E_bond = 1.3137 E_angle = 2.1638
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9695
	+E_coul = 14644.3238 E_long = -19426.7517 Press = -200.2092
	+Volume = 10912.4015
	+SHAKE stats (type/ave/delta) on step 307000
	+ 3 0.999937 5.78224e-06
	+ 4 109.47 0.000427441
	+---------------- Step 307000 ----- CPU = 840.1622 (sec) ----------------
	+TotEng = -3436.9576 KinEng = 641.1894 Temp = 295.4749
	+PotEng = -4078.1470 E_bond = 4.9921 E_angle = 1.8311
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 870.9286
	+E_coul = 14470.0247 E_long = -19425.9235 Press = 1904.2471
	+Volume = 10683.7286
	+SHAKE stats (type/ave/delta) on step 308000
	+ 3 0.999985 1.82969e-05
	+ 4 109.47 0.00203951
	+---------------- Step 308000 ----- CPU = 843.0423 (sec) ----------------
	+TotEng = -3388.5658 KinEng = 646.8354 Temp = 298.0768
	+PotEng = -4035.4012 E_bond = 1.6295 E_angle = 3.8663
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.5439
	+E_coul = 14603.4179 E_long = -19425.8589 Press = 53.5842
	+Volume = 11065.0067
	+SHAKE stats (type/ave/delta) on step 309000
	+ 3 1.00017 8.03834e-06
	+ 4 109.47 0.000888347
	+---------------- Step 309000 ----- CPU = 845.9103 (sec) ----------------
	+TotEng = -3397.1885 KinEng = 658.0431 Temp = 303.2415
	+PotEng = -4055.2316 E_bond = 1.1631 E_angle = 2.9178
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.0081
	+E_coul = 14602.2807 E_long = -19427.6013 Press = -95.1212
	+Volume = 10852.8892
	+SHAKE stats (type/ave/delta) on step 310000
	+ 3 1.00002 9.87631e-06
	+ 4 109.47 0.00151653
	+---------------- Step 310000 ----- CPU = 848.8000 (sec) ----------------
	+TotEng = -3374.1788 KinEng = 657.5094 Temp = 302.9956
	+PotEng = -4031.6882 E_bond = 1.7967 E_angle = 3.6077
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1783
	+E_coul = 14608.9837 E_long = -19426.2546 Press = 503.0534
	+Volume = 10878.1709
	+SHAKE stats (type/ave/delta) on step 311000
	+ 3 0.999923 5.89737e-06
	+ 4 109.47 0.000655173
	+---------------- Step 311000 ----- CPU = 851.6885 (sec) ----------------
	+TotEng = -3334.8140 KinEng = 681.8645 Temp = 314.2190
	+PotEng = -4016.6785 E_bond = 1.6985 E_angle = 3.7872
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5377
	+E_coul = 14640.8054 E_long = -19426.5072 Press = 326.4715
	+Volume = 10864.9248
	+SHAKE stats (type/ave/delta) on step 312000
	+ 3 1.0001 3.86515e-06
	+ 4 109.47 0.000399944
	+---------------- Step 312000 ----- CPU = 854.7996 (sec) ----------------
	+TotEng = -3397.3427 KinEng = 639.4397 Temp = 294.6687
	+PotEng = -4036.7824 E_bond = 1.4960 E_angle = 2.9850
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3613
	+E_coul = 14639.8334 E_long = -19427.4581 Press = -387.6973
	+Volume = 10988.5949
	+SHAKE stats (type/ave/delta) on step 313000
	+ 3 1.00009 8.1981e-06
	+ 4 109.47 0.000898546
	+---------------- Step 313000 ----- CPU = 857.7232 (sec) ----------------
	+TotEng = -3387.2026 KinEng = 653.8439 Temp = 301.3064
	+PotEng = -4041.0465 E_bond = 0.5496 E_angle = 4.6248
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.7165
	+E_coul = 14596.2786 E_long = -19429.2161 Press = 245.2066
	+Volume = 11011.4929
	+SHAKE stats (type/ave/delta) on step 314000
	+ 3 1.00011 5.29715e-06
	+ 4 109.47 0.000483812
	+---------------- Step 314000 ----- CPU = 860.6293 (sec) ----------------
	+TotEng = -3380.0884 KinEng = 641.3191 Temp = 295.5347
	+PotEng = -4021.4076 E_bond = 3.2620 E_angle = 1.4854
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5838
	+E_coul = 14648.6953 E_long = -19427.4339 Press = -244.8333
	+Volume = 10769.8499
	+SHAKE stats (type/ave/delta) on step 315000
	+ 3 1.00015 1.33049e-05
	+ 4 109.47 0.00122189
	+---------------- Step 315000 ----- CPU = 863.3637 (sec) ----------------
	+TotEng = -3424.5057 KinEng = 629.7697 Temp = 290.2125
	+PotEng = -4054.2754 E_bond = 1.7200 E_angle = 2.6383
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8181
	+E_coul = 14624.2337 E_long = -19427.6855 Press = -550.9207
	+Volume = 10934.8321
	+SHAKE stats (type/ave/delta) on step 316000
	+ 3 0.99984 1.2961e-05
	+ 4 109.47 0.000964292
	+---------------- Step 316000 ----- CPU = 866.0706 (sec) ----------------
	+TotEng = -3336.1616 KinEng = 680.0933 Temp = 313.4027
	+PotEng = -4016.2549 E_bond = 1.3846 E_angle = 3.1313
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0979
	+E_coul = 14663.2003 E_long = -19426.0690 Press = -232.8746
	+Volume = 11093.9842
	+SHAKE stats (type/ave/delta) on step 317000
	+ 3 0.999976 5.54899e-06
	+ 4 109.47 0.000508098
	+---------------- Step 317000 ----- CPU = 868.8182 (sec) ----------------
	+TotEng = -3364.3926 KinEng = 655.6523 Temp = 302.1398
	+PotEng = -4020.0449 E_bond = 2.5199 E_angle = 3.4478
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9272
	+E_coul = 14681.1756 E_long = -19426.1155 Press = -734.3454
	+Volume = 10806.2314
	+SHAKE stats (type/ave/delta) on step 318000
	+ 3 0.999902 3.57584e-06
	+ 4 109.47 0.000475682
	+---------------- Step 318000 ----- CPU = 871.7150 (sec) ----------------
	+TotEng = -3325.1201 KinEng = 675.9589 Temp = 311.4975
	+PotEng = -4001.0790 E_bond = 0.5191 E_angle = 2.9143
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.3512
	+E_coul = 14739.8985 E_long = -19425.7622 Press = -1504.9118
	+Volume = 11060.8284
	+SHAKE stats (type/ave/delta) on step 319000
	+ 3 1.00009 3.80378e-06
	+ 4 109.47 0.000380108
	+---------------- Step 319000 ----- CPU = 874.6184 (sec) ----------------
	+TotEng = -3385.0167 KinEng = 663.5570 Temp = 305.7824
	+PotEng = -4048.5737 E_bond = 2.1249 E_angle = 3.0258
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 843.3455
	+E_coul = 14526.2910 E_long = -19423.3608 Press = 1607.0233
	+Volume = 10984.1728
	+SHAKE stats (type/ave/delta) on step 320000
	+ 3 0.999868 5.36756e-06
	+ 4 109.47 0.000462938
	+---------------- Step 320000 ----- CPU = 877.5247 (sec) ----------------
	+TotEng = -3363.0607 KinEng = 656.6931 Temp = 302.6194
	+PotEng = -4019.7538 E_bond = 2.8976 E_angle = 2.2353
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.0934
	+E_coul = 14627.3533 E_long = -19426.3335 Press = -163.0997
	+Volume = 11209.1494
	+SHAKE stats (type/ave/delta) on step 321000
	+ 3 1.00012 1.20099e-05
	+ 4 109.47 0.000999931
	+---------------- Step 321000 ----- CPU = 880.4415 (sec) ----------------
	+TotEng = -3416.4108 KinEng = 644.9452 Temp = 297.2057
	+PotEng = -4061.3560 E_bond = 1.1635 E_angle = 1.7443
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5642
	+E_coul = 14651.6521 E_long = -19426.4802 Press = -820.0123
	+Volume = 10766.0611
	+SHAKE stats (type/ave/delta) on step 322000
	+ 3 0.999932 7.36918e-06
	+ 4 109.47 0.00069751
	+---------------- Step 322000 ----- CPU = 883.1660 (sec) ----------------
	+TotEng = -3334.1305 KinEng = 658.9278 Temp = 303.6492
	+PotEng = -3993.0584 E_bond = 3.1073 E_angle = 3.0826
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7648
	+E_coul = 14663.5878 E_long = -19425.6009 Press = 525.7638
	+Volume = 10881.7578
	+SHAKE stats (type/ave/delta) on step 323000
	+ 3 1.00006 6.34072e-06
	+ 4 109.47 0.000578499
	+---------------- Step 323000 ----- CPU = 885.9232 (sec) ----------------
	+TotEng = -3380.0864 KinEng = 637.5206 Temp = 293.7843
	+PotEng = -4017.6070 E_bond = 1.4454 E_angle = 3.7781
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4880
	+E_coul = 14615.5435 E_long = -19426.8620 Press = 984.0276
	+Volume = 10724.1032
	+SHAKE stats (type/ave/delta) on step 324000
	+ 3 0.999963 8.582e-06
	+ 4 109.47 0.000613839
	+---------------- Step 324000 ----- CPU = 888.8134 (sec) ----------------
	+TotEng = -3400.5514 KinEng = 623.8468 Temp = 287.4831
	+PotEng = -4024.3982 E_bond = 3.3510 E_angle = 2.6326
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.6044
	+E_coul = 14682.0940 E_long = -19426.0802 Press = -1170.4954
	+Volume = 10889.9420
	+SHAKE stats (type/ave/delta) on step 325000
	+ 3 0.999798 3.78996e-06
	+ 4 109.47 0.000410224
	+---------------- Step 325000 ----- CPU = 891.6354 (sec) ----------------
	+TotEng = -3396.7645 KinEng = 660.0771 Temp = 304.1788
	+PotEng = -4056.8417 E_bond = 2.3088 E_angle = 1.7213
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6525
	+E_coul = 14613.7959 E_long = -19429.3202 Press = 81.1130
	+Volume = 10826.0351
	+SHAKE stats (type/ave/delta) on step 326000
	+ 3 1.00002 7.09696e-06
	+ 4 109.47 0.000557359
	+---------------- Step 326000 ----- CPU = 894.3605 (sec) ----------------
	+TotEng = -3380.5698 KinEng = 632.2724 Temp = 291.3658
	+PotEng = -4012.8422 E_bond = 3.8777 E_angle = 1.5377
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.2399
	+E_coul = 14649.3042 E_long = -19427.8017 Press = 328.0200
	+Volume = 10684.1768
	+SHAKE stats (type/ave/delta) on step 327000
	+ 3 1.00011 4.81565e-06
	+ 4 109.47 0.000382767
	+---------------- Step 327000 ----- CPU = 897.0480 (sec) ----------------
	+TotEng = -3348.6672 KinEng = 630.6058 Temp = 290.5978
	+PotEng = -3979.2731 E_bond = 2.2516 E_angle = 2.2630
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.6461
	+E_coul = 14761.1466 E_long = -19426.5803 Press = -1088.9875
	+Volume = 10906.9946
	+SHAKE stats (type/ave/delta) on step 328000
	+ 3 0.999919 6.89377e-06
	+ 4 109.47 0.000779419
	+---------------- Step 328000 ----- CPU = 899.8918 (sec) ----------------
	+TotEng = -3353.5978 KinEng = 646.0105 Temp = 297.6966
	+PotEng = -3999.6083 E_bond = 1.8582 E_angle = 1.1066
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4541
	+E_coul = 14637.1378 E_long = -19428.1651 Press = 840.8872
	+Volume = 10853.8905
	+SHAKE stats (type/ave/delta) on step 329000
	+ 3 1.00008 7.84749e-06
	+ 4 109.47 0.000659455
	+---------------- Step 329000 ----- CPU = 902.6550 (sec) ----------------
	+TotEng = -3353.4233 KinEng = 651.5483 Temp = 300.2486
	+PotEng = -4004.9717 E_bond = 1.1399 E_angle = 1.0214
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.1682
	+E_coul = 14728.3124 E_long = -19426.6137 Press = -486.3916
	+Volume = 10581.6951
	+SHAKE stats (type/ave/delta) on step 330000
	+ 3 0.999998 5.6086e-06
	+ 4 109.47 0.000574341
	+---------------- Step 330000 ----- CPU = 905.3836 (sec) ----------------
	+TotEng = -3375.0790 KinEng = 661.5113 Temp = 304.8398
	+PotEng = -4036.5903 E_bond = 2.4549 E_angle = 2.8874
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1656
	+E_coul = 14652.7503 E_long = -19425.8484 Press = -444.5147
	+Volume = 10695.9128
	+SHAKE stats (type/ave/delta) on step 331000
	+ 3 0.999871 4.54633e-06
	+ 4 109.47 0.000424105
	+---------------- Step 331000 ----- CPU = 908.0309 (sec) ----------------
	+TotEng = -3368.2438 KinEng = 680.1155 Temp = 313.4130
	+PotEng = -4048.3592 E_bond = 2.1276 E_angle = 1.8692
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.4047
	+E_coul = 14658.9201 E_long = -19425.6808 Press = -844.6503
	+Volume = 10722.8771
	+SHAKE stats (type/ave/delta) on step 332000
	+ 3 0.999974 8.13658e-06
	+ 4 109.47 0.000787481
	+---------------- Step 332000 ----- CPU = 910.7543 (sec) ----------------
	+TotEng = -3385.3810 KinEng = 665.4682 Temp = 306.6632
	+PotEng = -4050.8492 E_bond = 2.0936 E_angle = 5.3144
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.9926
	+E_coul = 14598.4792 E_long = -19426.7291 Press = -32.1709
	+Volume = 10892.6297
	+SHAKE stats (type/ave/delta) on step 333000
	+ 3 0.999907 4.36659e-06
	+ 4 109.47 0.000448794
	+---------------- Step 333000 ----- CPU = 913.2809 (sec) ----------------
	+TotEng = -3312.9119 KinEng = 644.5443 Temp = 297.0209
	+PotEng = -3957.4562 E_bond = 3.0089 E_angle = 3.1962
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7836
	+E_coul = 14699.8096 E_long = -19426.2545 Press = 698.0548
	+Volume = 11017.5791
	+SHAKE stats (type/ave/delta) on step 334000
	+ 3 0.999977 5.08275e-06
	+ 4 109.47 0.000438741
	+---------------- Step 334000 ----- CPU = 915.8081 (sec) ----------------
	+TotEng = -3369.6311 KinEng = 653.6800 Temp = 301.2309
	+PotEng = -4023.3110 E_bond = 1.8271 E_angle = 4.1647
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1432
	+E_coul = 14631.3201 E_long = -19428.7662 Press = 18.1717
	+Volume = 10897.0555
	+SHAKE stats (type/ave/delta) on step 335000
	+ 3 1.00002 1.00079e-05
	+ 4 109.47 0.00112342
	+---------------- Step 335000 ----- CPU = 918.4305 (sec) ----------------
	+TotEng = -3345.1172 KinEng = 647.8952 Temp = 298.5651
	+PotEng = -3993.0125 E_bond = 1.4412 E_angle = 1.9928
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5199
	+E_coul = 14678.4828 E_long = -19425.4492 Press = -0.8804
	+Volume = 10971.3984
	+SHAKE stats (type/ave/delta) on step 336000
	+ 3 1.00001 5.12899e-06
	+ 4 109.47 0.000454678
	+---------------- Step 336000 ----- CPU = 921.1235 (sec) ----------------
	+TotEng = -3365.1948 KinEng = 651.9780 Temp = 300.4466
	+PotEng = -4017.1728 E_bond = 2.6285 E_angle = 3.7717
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1615
	+E_coul = 14643.1680 E_long = -19425.9025 Press = 328.2579
	+Volume = 10902.0444
	+SHAKE stats (type/ave/delta) on step 337000
	+ 3 1.00004 1.05475e-05
	+ 4 109.47 0.000913586
	+---------------- Step 337000 ----- CPU = 923.8353 (sec) ----------------
	+TotEng = -3329.8774 KinEng = 655.5464 Temp = 302.0910
	+PotEng = -3985.4238 E_bond = 2.0554 E_angle = 3.2900
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.9798
	+E_coul = 14752.2629 E_long = -19428.0119 Press = -1056.0472
	+Volume = 10840.9300
	+SHAKE stats (type/ave/delta) on step 338000
	+ 3 0.999952 7.60295e-06
	+ 4 109.47 0.000410664
	+---------------- Step 338000 ----- CPU = 926.5252 (sec) ----------------
	+TotEng = -3404.7316 KinEng = 627.3734 Temp = 289.1082
	+PotEng = -4032.1050 E_bond = 1.8976 E_angle = 3.3498
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5395
	+E_coul = 14635.3309 E_long = -19426.2229 Press = -665.9065
	+Volume = 11131.1519
	+SHAKE stats (type/ave/delta) on step 339000
	+ 3 1.00001 5.28955e-06
	+ 4 109.47 0.000433079
	+---------------- Step 339000 ----- CPU = 929.2791 (sec) ----------------
	+TotEng = -3407.4896 KinEng = 638.4884 Temp = 294.2303
	+PotEng = -4045.9780 E_bond = 4.3332 E_angle = 2.1170
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.1221
	+E_coul = 14599.8609 E_long = -19428.4112 Press = 295.5534
	+Volume = 11093.8259
	+SHAKE stats (type/ave/delta) on step 340000
	+ 3 0.99993 1.09282e-05
	+ 4 109.47 0.00123634
	+---------------- Step 340000 ----- CPU = 932.0316 (sec) ----------------
	+TotEng = -3465.3068 KinEng = 630.9968 Temp = 290.7779
	+PotEng = -4096.3036 E_bond = 2.1687 E_angle = 1.1753
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.1948
	+E_coul = 14565.2571 E_long = -19426.0996 Press = -288.4331
	+Volume = 10811.1023
	+SHAKE stats (type/ave/delta) on step 341000
	+ 3 1.00002 5.3535e-06
	+ 4 109.47 0.000491729
	+---------------- Step 341000 ----- CPU = 934.8048 (sec) ----------------
	+TotEng = -3427.4282 KinEng = 626.3917 Temp = 288.6558
	+PotEng = -4053.8198 E_bond = 1.4694 E_angle = 0.9931
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.7724
	+E_coul = 14676.4901 E_long = -19424.5449 Press = -1588.6916
	+Volume = 10772.3635
	+SHAKE stats (type/ave/delta) on step 342000
	+ 3 1.00007 4.86082e-06
	+ 4 109.47 0.000499773
	+---------------- Step 342000 ----- CPU = 937.5116 (sec) ----------------
	+TotEng = -3446.7885 KinEng = 584.2479 Temp = 269.2350
	+PotEng = -4031.0364 E_bond = 1.5278 E_angle = 2.4472
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7846
	+E_coul = 14634.3461 E_long = -19426.1423 Press = -207.1691
	+Volume = 10779.9054
	+SHAKE stats (type/ave/delta) on step 343000
	+ 3 0.999923 4.46915e-06
	+ 4 109.47 0.000380355
	+---------------- Step 343000 ----- CPU = 940.4524 (sec) ----------------
	+TotEng = -3355.5319 KinEng = 639.1250 Temp = 294.5236
	+PotEng = -3994.6569 E_bond = 3.4350 E_angle = 0.9355
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2685
	+E_coul = 14700.6776 E_long = -19423.9735 Press = -472.6347
	+Volume = 10964.4822
	+SHAKE stats (type/ave/delta) on step 344000
	+ 3 0.999964 6.79339e-06
	+ 4 109.47 0.000729753
	+---------------- Step 344000 ----- CPU = 943.3588 (sec) ----------------
	+TotEng = -3363.5797 KinEng = 646.3523 Temp = 297.8541
	+PotEng = -4009.9320 E_bond = 1.1827 E_angle = 2.7215
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.4493
	+E_coul = 14595.8597 E_long = -19425.1452 Press = 1552.4426
	+Volume = 10631.7683
	+SHAKE stats (type/ave/delta) on step 345000
	+ 3 0.999967 9.38277e-06
	+ 4 109.47 0.000841963
	+---------------- Step 345000 ----- CPU = 946.2807 (sec) ----------------
	+TotEng = -3397.3538 KinEng = 612.8131 Temp = 282.3985
	+PotEng = -4010.1669 E_bond = 2.7693 E_angle = 2.3291
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.6886
	+E_coul = 14695.4019 E_long = -19426.3558 Press = -523.5935
	+Volume = 10770.0157
	+SHAKE stats (type/ave/delta) on step 346000
	+ 3 1.00008 6.06352e-06
	+ 4 109.47 0.000528923
	+---------------- Step 346000 ----- CPU = 949.2902 (sec) ----------------
	+TotEng = -3343.6335 KinEng = 656.5009 Temp = 302.5309
	+PotEng = -4000.1344 E_bond = 2.1777 E_angle = 3.2250
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.7563
	+E_coul = 14738.5581 E_long = -19428.8515 Press = -1200.3518
	+Volume = 10897.2879
	+SHAKE stats (type/ave/delta) on step 347000
	+ 3 0.999956 3.97353e-06
	+ 4 109.47 0.000498939
	+---------------- Step 347000 ----- CPU = 952.0881 (sec) ----------------
	+TotEng = -3315.7020 KinEng = 671.2023 Temp = 309.3056
	+PotEng = -3986.9043 E_bond = 1.3619 E_angle = 4.3771
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.6415
	+E_coul = 14685.0711 E_long = -19424.3560 Press = 227.9248
	+Volume = 10949.1352
	+SHAKE stats (type/ave/delta) on step 348000
	+ 3 1.00016 6.31479e-06
	+ 4 109.47 0.000430793
	+---------------- Step 348000 ----- CPU = 954.7440 (sec) ----------------
	+TotEng = -3357.7476 KinEng = 658.6440 Temp = 303.5184
	+PotEng = -4016.3916 E_bond = 3.3643 E_angle = 2.8220
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5016
	+E_coul = 14661.0088 E_long = -19426.0883 Press = -804.8654
	+Volume = 11160.8839
	+SHAKE stats (type/ave/delta) on step 349000
	+ 3 0.999927 6.80583e-06
	+ 4 109.47 0.000947228
	+---------------- Step 349000 ----- CPU = 957.4692 (sec) ----------------
	+TotEng = -3318.2753 KinEng = 691.1726 Temp = 318.5084
	+PotEng = -4009.4479 E_bond = 0.4705 E_angle = 1.8472
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.0779
	+E_coul = 14641.5173 E_long = -19425.3608 Press = 1077.0772
	+Volume = 10497.3977
	+SHAKE stats (type/ave/delta) on step 350000
	+ 3 1.00015 1.09925e-05
	+ 4 109.47 0.000880203
	+---------------- Step 350000 ----- CPU = 960.3227 (sec) ----------------
	+TotEng = -3355.9402 KinEng = 633.3244 Temp = 291.8506
	+PotEng = -3989.2646 E_bond = 2.1862 E_angle = 1.6978
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1906
	+E_coul = 14678.7775 E_long = -19425.1168 Press = -111.6754
	+Volume = 11160.7991
	+SHAKE stats (type/ave/delta) on step 351000
	+ 3 1.00006 7.5569e-06
	+ 4 109.47 0.000578359
	+---------------- Step 351000 ----- CPU = 963.0714 (sec) ----------------
	+TotEng = -3344.9547 KinEng = 657.4851 Temp = 302.9844
	+PotEng = -4002.4398 E_bond = 2.4127 E_angle = 0.9813
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.3822
	+E_coul = 14680.7893 E_long = -19425.0053 Press = 25.1025
	+Volume = 10855.9200
	+SHAKE stats (type/ave/delta) on step 352000
	+ 3 1.00004 9.63628e-06
	+ 4 109.47 0.000958977
	+---------------- Step 352000 ----- CPU = 965.8271 (sec) ----------------
	+TotEng = -3370.3772 KinEng = 652.2389 Temp = 300.5668
	+PotEng = -4022.6161 E_bond = 2.1113 E_angle = 1.3341
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.9433
	+E_coul = 14675.4666 E_long = -19424.4713 Press = -637.2892
	+Volume = 10805.9635
	+SHAKE stats (type/ave/delta) on step 353000
	+ 3 1.00007 6.18241e-06
	+ 4 109.47 0.000514083
	+---------------- Step 353000 ----- CPU = 968.7287 (sec) ----------------
	+TotEng = -3389.7531 KinEng = 649.6941 Temp = 299.3941
	+PotEng = -4039.4472 E_bond = 2.3242 E_angle = 1.8255
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0473
	+E_coul = 14647.2966 E_long = -19425.9408 Press = -451.2404
	+Volume = 10731.3807
	+SHAKE stats (type/ave/delta) on step 354000
	+ 3 0.999936 4.60732e-06
	+ 4 109.47 0.000392116
	+---------------- Step 354000 ----- CPU = 971.8510 (sec) ----------------
	+TotEng = -3384.3631 KinEng = 630.6328 Temp = 290.6102
	+PotEng = -4014.9959 E_bond = 0.9617 E_angle = 1.4177
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4219
	+E_coul = 14635.8919 E_long = -19424.6891 Press = 232.5829
	+Volume = 10872.6814
	+SHAKE stats (type/ave/delta) on step 355000
	+ 3 0.999887 7.40565e-06
	+ 4 109.47 0.000829852
	+---------------- Step 355000 ----- CPU = 974.8144 (sec) ----------------
	+TotEng = -3420.3779 KinEng = 642.2648 Temp = 295.9705
	+PotEng = -4062.6426 E_bond = 1.2550 E_angle = 1.3423
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3037
	+E_coul = 14610.1691 E_long = -19425.7127 Press = -423.1752
	+Volume = 10850.3556
	+SHAKE stats (type/ave/delta) on step 356000
	+ 3 0.999959 5.19465e-06
	+ 4 109.47 0.000391242
	+---------------- Step 356000 ----- CPU = 977.6385 (sec) ----------------
	+TotEng = -3369.4260 KinEng = 671.3738 Temp = 309.3846
	+PotEng = -4040.7998 E_bond = 2.0808 E_angle = 1.1008
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.2076
	+E_coul = 14628.5735 E_long = -19423.7626 Press = -116.0612
	+Volume = 10792.2451
	+SHAKE stats (type/ave/delta) on step 357000
	+ 3 0.999975 1.13089e-05
	+ 4 109.47 0.00103465
	+---------------- Step 357000 ----- CPU = 980.4823 (sec) ----------------
	+TotEng = -3317.3317 KinEng = 668.2509 Temp = 307.9455
	+PotEng = -3985.5825 E_bond = 0.9968 E_angle = 2.1033
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.4371
	+E_coul = 14713.8006 E_long = -19425.9203 Press = -15.0835
	+Volume = 10794.8129
	+SHAKE stats (type/ave/delta) on step 358000
	+ 3 1.00018 1.18302e-05
	+ 4 109.47 0.000817996
	+---------------- Step 358000 ----- CPU = 983.2011 (sec) ----------------
	+TotEng = -3384.1745 KinEng = 638.0096 Temp = 294.0096
	+PotEng = -4022.1841 E_bond = 2.2415 E_angle = 1.6803
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.6953
	+E_coul = 14674.1924 E_long = -19427.9937 Press = -360.3002
	+Volume = 10876.2444
	+SHAKE stats (type/ave/delta) on step 359000
	+ 3 0.999927 1.2036e-05
	+ 4 109.47 0.00109053
	+---------------- Step 359000 ----- CPU = 985.8925 (sec) ----------------
	+TotEng = -3348.9039 KinEng = 635.4777 Temp = 292.8429
	+PotEng = -3984.3817 E_bond = 2.0822 E_angle = 1.7210
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3375
	+E_coul = 14716.2535 E_long = -19426.7759 Press = -572.8614
	+Volume = 11094.7328
	+SHAKE stats (type/ave/delta) on step 360000
	+ 3 0.99995 3.36926e-06
	+ 4 109.47 0.000376886
	+---------------- Step 360000 ----- CPU = 988.6434 (sec) ----------------
	+TotEng = -3374.5419 KinEng = 640.6036 Temp = 295.2050
	+PotEng = -4015.1456 E_bond = 1.3451 E_angle = 1.0648
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7290
	+E_coul = 14653.6756 E_long = -19426.9600 Press = 128.4610
	+Volume = 10883.6478
	+SHAKE stats (type/ave/delta) on step 361000
	+ 3 0.999907 4.2431e-06
	+ 4 109.47 0.000387356
	+---------------- Step 361000 ----- CPU = 991.3408 (sec) ----------------
	+TotEng = -3402.8098 KinEng = 620.7563 Temp = 286.0589
	+PotEng = -4023.5660 E_bond = 1.0592 E_angle = 1.1654
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.5106
	+E_coul = 14615.1900 E_long = -19425.4913 Press = 336.6880
	+Volume = 11033.5547
	+SHAKE stats (type/ave/delta) on step 362000
	+ 3 0.999986 1.48163e-05
	+ 4 109.47 0.0014896
	+---------------- Step 362000 ----- CPU = 993.9905 (sec) ----------------
	+TotEng = -3368.1883 KinEng = 666.6351 Temp = 307.2009
	+PotEng = -4034.8234 E_bond = 2.3007 E_angle = 1.0393
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3360
	+E_coul = 14617.3588 E_long = -19423.8582 Press = 120.5396
	+Volume = 11127.3642
	+SHAKE stats (type/ave/delta) on step 363000
	+ 3 0.999942 5.60338e-06
	+ 4 109.47 0.000574612
	+---------------- Step 363000 ----- CPU = 996.6740 (sec) ----------------
	+TotEng = -3437.1140 KinEng = 621.3195 Temp = 286.3184
	+PotEng = -4058.4335 E_bond = 1.5282 E_angle = 1.4043
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.4428
	+E_coul = 14579.1662 E_long = -19427.9751 Press = 347.3560
	+Volume = 10686.6383
	+SHAKE stats (type/ave/delta) on step 364000
	+ 3 0.999874 4.71383e-06
	+ 4 109.47 0.000541957
	+---------------- Step 364000 ----- CPU = 999.5851 (sec) ----------------
	+TotEng = -3361.1552 KinEng = 639.0913 Temp = 294.5081
	+PotEng = -4000.2464 E_bond = 1.2420 E_angle = 1.7805
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 839.3355
	+E_coul = 14585.3733 E_long = -19427.9777 Press = 2594.8275
	+Volume = 10568.0486
	+SHAKE stats (type/ave/delta) on step 365000
	+ 3 0.999957 5.31289e-06
	+ 4 109.47 0.00046115
	+---------------- Step 365000 ----- CPU = 1002.4031 (sec) ----------------
	+TotEng = -3309.7978 KinEng = 693.3489 Temp = 319.5112
	+PotEng = -4003.1467 E_bond = 1.0273 E_angle = 1.2090
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7879
	+E_coul = 14716.1329 E_long = -19427.3038 Press = -665.9786
	+Volume = 10812.0866
	+SHAKE stats (type/ave/delta) on step 366000
	+ 3 0.999956 1.3881e-05
	+ 4 109.47 0.00078932
	+---------------- Step 366000 ----- CPU = 1005.0740 (sec) ----------------
	+TotEng = -3350.2711 KinEng = 634.9585 Temp = 292.6036
	+PotEng = -3985.2296 E_bond = 1.2498 E_angle = 1.6557
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.1895
	+E_coul = 14739.1368 E_long = -19425.4613 Press = -883.1577
	+Volume = 10937.0406
	+SHAKE stats (type/ave/delta) on step 367000
	+ 3 1.00004 9.37201e-06
	+ 4 109.47 0.000687279
	+---------------- Step 367000 ----- CPU = 1007.7823 (sec) ----------------
	+TotEng = -3343.4361 KinEng = 653.8765 Temp = 301.3214
	+PotEng = -3997.3125 E_bond = 1.5715 E_angle = 1.6985
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.5315
	+E_coul = 14695.7540 E_long = -19428.8679 Press = 394.4486
	+Volume = 10582.0253
	+SHAKE stats (type/ave/delta) on step 368000
	+ 3 0.999899 9.83612e-06
	+ 4 109.47 0.000828719
	+---------------- Step 368000 ----- CPU = 1010.5426 (sec) ----------------
	+TotEng = -3423.6135 KinEng = 648.0931 Temp = 298.6563
	+PotEng = -4071.7066 E_bond = 1.7784 E_angle = 1.0615
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6925
	+E_coul = 14574.1745 E_long = -19426.4135 Press = 342.2471
	+Volume = 10579.2433
	+SHAKE stats (type/ave/delta) on step 369000
	+ 3 1.00004 4.83706e-06
	+ 4 109.47 0.000482301
	+---------------- Step 369000 ----- CPU = 1013.2050 (sec) ----------------
	+TotEng = -3340.8022 KinEng = 652.8330 Temp = 300.8406
	+PotEng = -3993.6352 E_bond = 2.5670 E_angle = 1.9190
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.2401
	+E_coul = 14753.4989 E_long = -19425.8602 Press = -1492.1514
	+Volume = 11021.4108
	+SHAKE stats (type/ave/delta) on step 370000
	+ 3 1.0001 7.9108e-06
	+ 4 109.47 0.000862086
	+---------------- Step 370000 ----- CPU = 1016.0366 (sec) ----------------
	+TotEng = -3385.9422 KinEng = 640.0225 Temp = 294.9372
	+PotEng = -4025.9647 E_bond = 1.8132 E_angle = 1.6846
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.7052
	+E_coul = 14621.2078 E_long = -19428.3756 Press = 491.8110
	+Volume = 10871.5233
	+SHAKE stats (type/ave/delta) on step 371000
	+ 3 1.00007 6.4175e-06
	+ 4 109.47 0.000705718
	+---------------- Step 371000 ----- CPU = 1018.7315 (sec) ----------------
	+TotEng = -3366.2978 KinEng = 652.3080 Temp = 300.5986
	+PotEng = -4018.6058 E_bond = 2.0434 E_angle = 1.6865
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.6408
	+E_coul = 14582.9704 E_long = -19426.9468 Press = 1436.9363
	+Volume = 10803.2300
	+SHAKE stats (type/ave/delta) on step 372000
	+ 3 0.999973 5.23571e-06
	+ 4 109.47 0.000349208
	+---------------- Step 372000 ----- CPU = 1021.3062 (sec) ----------------
	+TotEng = -3382.8700 KinEng = 638.3420 Temp = 294.1628
	+PotEng = -4021.2120 E_bond = 0.5804 E_angle = 2.6318
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0825
	+E_coul = 14630.8687 E_long = -19424.3755 Press = 468.8486
	+Volume = 10735.6910
	+SHAKE stats (type/ave/delta) on step 373000
	+ 3 0.999953 3.7237e-06
	+ 4 109.47 0.000354921
	+---------------- Step 373000 ----- CPU = 1023.8533 (sec) ----------------
	+TotEng = -3352.7760 KinEng = 672.5773 Temp = 309.9392
	+PotEng = -4025.3533 E_bond = 1.9122 E_angle = 1.8323
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.9675
	+E_coul = 14643.4886 E_long = -19426.5539 Press = 175.6769
	+Volume = 10895.5737
	+SHAKE stats (type/ave/delta) on step 374000
	+ 3 0.999965 6.42626e-06
	+ 4 109.47 0.000521615
	+---------------- Step 374000 ----- CPU = 1026.4980 (sec) ----------------
	+TotEng = -3410.9894 KinEng = 662.2993 Temp = 305.2029
	+PotEng = -4073.2888 E_bond = 2.1075 E_angle = 1.3618
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.1463
	+E_coul = 14558.9899 E_long = -19427.8942 Press = 949.6457
	+Volume = 10509.0448
	+SHAKE stats (type/ave/delta) on step 375000
	+ 3 1.00006 8.75347e-06
	+ 4 109.47 0.00070132
	+---------------- Step 375000 ----- CPU = 1029.2254 (sec) ----------------
	+TotEng = -3347.6577 KinEng = 678.1542 Temp = 312.5092
	+PotEng = -4025.8119 E_bond = 2.4399 E_angle = 2.0577
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.0984
	+E_coul = 14616.4339 E_long = -19427.8418 Press = 436.3479
	+Volume = 10765.0059
	+SHAKE stats (type/ave/delta) on step 376000
	+ 3 0.999998 8.65825e-06
	+ 4 109.47 0.000768737
	+---------------- Step 376000 ----- CPU = 1032.2664 (sec) ----------------
	+TotEng = -3425.4025 KinEng = 637.5838 Temp = 293.8134
	+PotEng = -4062.9863 E_bond = 1.7790 E_angle = 2.1008
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.4535
	+E_coul = 14553.6074 E_long = -19425.9270 Press = 458.8400
	+Volume = 11034.8925
	+SHAKE stats (type/ave/delta) on step 377000
	+ 3 0.99999 1.11108e-05
	+ 4 109.47 0.000844317
	+---------------- Step 377000 ----- CPU = 1035.4378 (sec) ----------------
	+TotEng = -3405.5247 KinEng = 638.0574 Temp = 294.0316
	+PotEng = -4043.5821 E_bond = 1.8431 E_angle = 2.3991
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5240
	+E_coul = 14680.3487 E_long = -19429.6971 Press = -1537.3709
	+Volume = 11068.4071
	+SHAKE stats (type/ave/delta) on step 378000
	+ 3 0.999966 5.28521e-06
	+ 4 109.47 0.000378527
	+---------------- Step 378000 ----- CPU = 1038.4045 (sec) ----------------
	+TotEng = -3394.2261 KinEng = 648.5119 Temp = 298.8493
	+PotEng = -4042.7380 E_bond = 0.3274 E_angle = 2.6915
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.3830
	+E_coul = 14560.4083 E_long = -19423.5482 Press = 1365.5790
	+Volume = 10747.7884
	+SHAKE stats (type/ave/delta) on step 379000
	+ 3 0.999939 4.72519e-06
	+ 4 109.47 0.000448313
	+---------------- Step 379000 ----- CPU = 1041.4675 (sec) ----------------
	+TotEng = -3367.4380 KinEng = 677.4568 Temp = 312.1878
	+PotEng = -4044.8948 E_bond = 3.4326 E_angle = 3.5253
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.2503
	+E_coul = 14590.9969 E_long = -19427.1000 Press = 90.1357
	+Volume = 11040.1985
	+SHAKE stats (type/ave/delta) on step 380000
	+ 3 0.999964 1.30643e-05
	+ 4 109.47 0.00135097
	+---------------- Step 380000 ----- CPU = 1044.4183 (sec) ----------------
	+TotEng = -3389.1163 KinEng = 634.5546 Temp = 292.4175
	+PotEng = -4023.6709 E_bond = 2.0368 E_angle = 3.0102
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8357
	+E_coul = 14649.9973 E_long = -19427.5509 Press = 70.0435
	+Volume = 10736.7989
	+SHAKE stats (type/ave/delta) on step 381000
	+ 3 1.00003 5.06915e-06
	+ 4 109.47 0.000458842
	+---------------- Step 381000 ----- CPU = 1047.3343 (sec) ----------------
	+TotEng = -3366.3957 KinEng = 678.2119 Temp = 312.5358
	+PotEng = -4044.6076 E_bond = 2.7152 E_angle = 2.4582
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5701
	+E_coul = 14597.7688 E_long = -19423.1198 Press = 41.5081
	+Volume = 10841.1280
	+SHAKE stats (type/ave/delta) on step 382000
	+ 3 1.00004 3.65738e-06
	+ 4 109.47 0.000387635
	+---------------- Step 382000 ----- CPU = 1050.2095 (sec) ----------------
	+TotEng = -3387.2479 KinEng = 687.5237 Temp = 316.8269
	+PotEng = -4074.7716 E_bond = 2.5210 E_angle = 1.1607
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 831.4019
	+E_coul = 14519.3178 E_long = -19429.1729 Press = 1528.2627
	+Volume = 10705.2665
	+SHAKE stats (type/ave/delta) on step 383000
	+ 3 1.00001 6.59058e-06
	+ 4 109.47 0.000616247
	+---------------- Step 383000 ----- CPU = 1052.9916 (sec) ----------------
	+TotEng = -3333.6452 KinEng = 651.8304 Temp = 300.3786
	+PotEng = -3985.4757 E_bond = 3.7738 E_angle = 1.6637
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.3340
	+E_coul = 14713.1051 E_long = -19425.3522 Press = -634.8926
	+Volume = 11151.7337
	+SHAKE stats (type/ave/delta) on step 384000
	+ 3 0.999955 5.51137e-06
	+ 4 109.47 0.000462069
	+---------------- Step 384000 ----- CPU = 1055.9361 (sec) ----------------
	+TotEng = -3344.2607 KinEng = 666.4075 Temp = 307.0960
	+PotEng = -4010.6681 E_bond = 2.1051 E_angle = 2.5780
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.6088
	+E_coul = 14628.8847 E_long = -19426.8447 Press = 544.4750
	+Volume = 10816.8238
	+SHAKE stats (type/ave/delta) on step 385000
	+ 3 0.999961 1.40823e-05
	+ 4 109.47 0.00205023
	+---------------- Step 385000 ----- CPU = 1058.7779 (sec) ----------------
	+TotEng = -3362.5475 KinEng = 616.0210 Temp = 283.8768
	+PotEng = -3978.5685 E_bond = 2.5686 E_angle = 2.1361
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.5613
	+E_coul = 14676.9090 E_long = -19428.7436 Press = 771.6954
	+Volume = 10849.9417
	+SHAKE stats (type/ave/delta) on step 386000
	+ 3 1.00002 4.85799e-06
	+ 4 109.47 0.000400797
	+---------------- Step 386000 ----- CPU = 1061.6157 (sec) ----------------
	+TotEng = -3386.9049 KinEng = 617.9972 Temp = 284.7874
	+PotEng = -4004.9021 E_bond = 1.7357 E_angle = 1.5261
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3101
	+E_coul = 14685.2712 E_long = -19426.7452 Press = -327.7803
	+Volume = 10734.8624
	+SHAKE stats (type/ave/delta) on step 387000
	+ 3 0.999877 4.24985e-06
	+ 4 109.47 0.00035037
	+---------------- Step 387000 ----- CPU = 1064.4792 (sec) ----------------
	+TotEng = -3402.6030 KinEng = 618.3072 Temp = 284.9303
	+PotEng = -4020.9101 E_bond = 2.0182 E_angle = 2.8740
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.0757
	+E_coul = 14667.4460 E_long = -19425.3241 Press = -744.7448
	+Volume = 10890.0521
	+SHAKE stats (type/ave/delta) on step 388000
	+ 3 1.00018 5.01421e-06
	+ 4 109.47 0.000405954
	+---------------- Step 388000 ----- CPU = 1067.3261 (sec) ----------------
	+TotEng = -3383.4340 KinEng = 661.2656 Temp = 304.7265
	+PotEng = -4044.6996 E_bond = 1.9468 E_angle = 1.3774
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4941
	+E_coul = 14638.6663 E_long = -19426.1843 Press = -381.6593
	+Volume = 10724.6407
	+SHAKE stats (type/ave/delta) on step 389000
	+ 3 1.00001 7.54855e-06
	+ 4 109.47 0.000553206
	+---------------- Step 389000 ----- CPU = 1070.2151 (sec) ----------------
	+TotEng = -3332.9147 KinEng = 652.6714 Temp = 300.7661
	+PotEng = -3985.5861 E_bond = 1.9941 E_angle = 1.4710
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5492
	+E_coul = 14743.6397 E_long = -19426.2402 Press = -813.7741
	+Volume = 10840.9242
	+SHAKE stats (type/ave/delta) on step 390000
	+ 3 1.00013 3.37653e-06
	+ 4 109.47 0.000374206
	+---------------- Step 390000 ----- CPU = 1072.9715 (sec) ----------------
	+TotEng = -3372.9060 KinEng = 681.2345 Temp = 313.9286
	+PotEng = -4054.1405 E_bond = 2.6356 E_angle = 3.2664
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.4115
	+E_coul = 14586.0441 E_long = -19426.4980 Press = 294.5580
	+Volume = 10993.0344
	+SHAKE stats (type/ave/delta) on step 391000
	+ 3 1.00001 1.1805e-05
	+ 4 109.47 0.0011139
	+---------------- Step 391000 ----- CPU = 1075.7279 (sec) ----------------
	+TotEng = -3422.2424 KinEng = 661.0994 Temp = 304.6499
	+PotEng = -4083.3417 E_bond = 1.8191 E_angle = 3.5147
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.6338
	+E_coul = 14622.8891 E_long = -19427.1984 Press = -1310.3372
	+Volume = 10842.2095
	+SHAKE stats (type/ave/delta) on step 392000
	+ 3 0.999982 3.56244e-06
	+ 4 109.47 0.000378257
	+---------------- Step 392000 ----- CPU = 1078.4655 (sec) ----------------
	+TotEng = -3292.5023 KinEng = 657.3993 Temp = 302.9448
	+PotEng = -3949.9016 E_bond = 2.3573 E_angle = 1.8380
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.5157
	+E_coul = 14738.8380 E_long = -19425.4506 Press = 129.4521
	+Volume = 10819.0023
	+SHAKE stats (type/ave/delta) on step 393000
	+ 3 1.00017 4.50419e-06
	+ 4 109.47 0.000357961
	+---------------- Step 393000 ----- CPU = 1081.3753 (sec) ----------------
	+TotEng = -3367.1888 KinEng = 641.8355 Temp = 295.7727
	+PotEng = -4009.0243 E_bond = 2.4928 E_angle = 1.5620
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7040
	+E_coul = 14680.8337 E_long = -19425.6169 Press = -589.7719
	+Volume = 10953.0949
	+SHAKE stats (type/ave/delta) on step 394000
	+ 3 0.999958 4.63952e-06
	+ 4 109.47 0.000418882
	+---------------- Step 394000 ----- CPU = 1084.1303 (sec) ----------------
	+TotEng = -3408.4506 KinEng = 659.0288 Temp = 303.6958
	+PotEng = -4067.4794 E_bond = 0.5692 E_angle = 2.1277
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.9190
	+E_coul = 14572.8715 E_long = -19427.9668 Press = -305.7753
	+Volume = 11200.3677
	+SHAKE stats (type/ave/delta) on step 395000
	+ 3 0.999932 1.203e-05
	+ 4 109.47 0.000882764
	+---------------- Step 395000 ----- CPU = 1086.7501 (sec) ----------------
	+TotEng = -3376.0848 KinEng = 646.0235 Temp = 297.7026
	+PotEng = -4022.1083 E_bond = 1.8325 E_angle = 4.4477
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.9789
	+E_coul = 14567.8873 E_long = -19425.2547 Press = 1124.1461
	+Volume = 11010.8350
	+SHAKE stats (type/ave/delta) on step 396000
	+ 3 1.00006 7.1423e-06
	+ 4 109.47 0.000778171
	+---------------- Step 396000 ----- CPU = 1089.5062 (sec) ----------------
	+TotEng = -3293.7742 KinEng = 673.8621 Temp = 310.5313
	+PotEng = -3967.6363 E_bond = 2.6694 E_angle = 2.0128
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.3929
	+E_coul = 14729.6781 E_long = -19423.3894 Press = -97.5572
	+Volume = 11032.4777
	+SHAKE stats (type/ave/delta) on step 397000
	+ 3 0.999967 3.76661e-06
	+ 4 109.47 0.000375315
	+---------------- Step 397000 ----- CPU = 1092.3552 (sec) ----------------
	+TotEng = -3367.3798 KinEng = 636.8403 Temp = 293.4708
	+PotEng = -4004.2201 E_bond = 2.2951 E_angle = 3.3705
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.4695
	+E_coul = 14693.1000 E_long = -19426.4551 Press = -401.8800
	+Volume = 10762.8764
	+SHAKE stats (type/ave/delta) on step 398000
	+ 3 0.999923 6.37188e-06
	+ 4 109.47 0.000496924
	+---------------- Step 398000 ----- CPU = 1095.2384 (sec) ----------------
	+TotEng = -3453.5692 KinEng = 620.8768 Temp = 286.1144
	+PotEng = -4074.4460 E_bond = 2.0891 E_angle = 3.3469
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.6552
	+E_coul = 14578.2350 E_long = -19426.7721 Press = -268.1344
	+Volume = 10918.0819
	+SHAKE stats (type/ave/delta) on step 399000
	+ 3 1.00008 1.01306e-05
	+ 4 109.47 0.000871496
	+---------------- Step 399000 ----- CPU = 1097.9283 (sec) ----------------
	+TotEng = -3375.2304 KinEng = 656.9627 Temp = 302.7437
	+PotEng = -4032.1932 E_bond = 1.9678 E_angle = 2.4628
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3551
	+E_coul = 14619.0313 E_long = -19426.0101 Press = 120.6803
	+Volume = 10946.4087
	+SHAKE stats (type/ave/delta) on step 400000
	+ 3 1.00004 1.09352e-05
	+ 4 109.47 0.00092535
	+---------------- Step 400000 ----- CPU = 1100.9502 (sec) ----------------
	+TotEng = -3349.6381 KinEng = 689.6400 Temp = 317.8021
	+PotEng = -4039.2781 E_bond = 3.0306 E_angle = 2.9615
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9879
	+E_coul = 14637.5133 E_long = -19427.7713 Press = -369.3134
	+Volume = 11050.4134
	+SHAKE stats (type/ave/delta) on step 401000
	+ 3 1.00008 3.42241e-06
	+ 4 109.47 0.000379263
	+---------------- Step 401000 ----- CPU = 1103.9793 (sec) ----------------
	+TotEng = -3343.7750 KinEng = 699.2999 Temp = 322.2536
	+PotEng = -4043.0748 E_bond = 1.4865 E_angle = 2.2318
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5024
	+E_coul = 14607.6492 E_long = -19425.9447 Press = 235.3921
	+Volume = 10938.6778
	+SHAKE stats (type/ave/delta) on step 402000
	+ 3 0.999912 6.50699e-06
	+ 4 109.47 0.000681172
	+---------------- Step 402000 ----- CPU = 1106.9983 (sec) ----------------
	+TotEng = -3350.8337 KinEng = 644.9895 Temp = 297.2261
	+PotEng = -3995.8232 E_bond = 2.0836 E_angle = 4.0515
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.3509
	+E_coul = 14648.2988 E_long = -19428.6080 Press = 374.8415
	+Volume = 11008.8510
	+SHAKE stats (type/ave/delta) on step 403000
	+ 3 0.999981 8.19197e-06
	+ 4 109.47 0.000786065
	+---------------- Step 403000 ----- CPU = 1109.9616 (sec) ----------------
	+TotEng = -3322.4326 KinEng = 654.7230 Temp = 301.7115
	+PotEng = -3977.1556 E_bond = 1.5238 E_angle = 1.4380
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0563
	+E_coul = 14671.2696 E_long = -19421.4433 Press = 862.9372
	+Volume = 10868.1868
	+SHAKE stats (type/ave/delta) on step 404000
	+ 3 0.999924 3.83106e-06
	+ 4 109.47 0.000392136
	+---------------- Step 404000 ----- CPU = 1112.7564 (sec) ----------------
	+TotEng = -3348.6512 KinEng = 633.2002 Temp = 291.7934
	+PotEng = -3981.8514 E_bond = 3.3457 E_angle = 3.8237
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2346
	+E_coul = 14674.9712 E_long = -19429.2267 Press = 551.4720
	+Volume = 10854.6410
	+SHAKE stats (type/ave/delta) on step 405000
	+ 3 1.00009 3.8719e-06
	+ 4 109.47 0.00036327
	+---------------- Step 405000 ----- CPU = 1115.6663 (sec) ----------------
	+TotEng = -3428.6372 KinEng = 658.5549 Temp = 303.4774
	+PotEng = -4087.1921 E_bond = 2.0136 E_angle = 1.3321
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2354
	+E_coul = 14564.7310 E_long = -19429.5042 Press = 218.2646
	+Volume = 10704.3313
	+SHAKE stats (type/ave/delta) on step 406000
	+ 3 1.00002 8.26541e-06
	+ 4 109.47 0.000891009
	+---------------- Step 406000 ----- CPU = 1118.3937 (sec) ----------------
	+TotEng = -3344.3257 KinEng = 658.1247 Temp = 303.2791
	+PotEng = -4002.4504 E_bond = 2.4392 E_angle = 4.0647
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.8992
	+E_coul = 14747.4327 E_long = -19426.2861 Press = -1489.9867
	+Volume = 10988.9306
	+SHAKE stats (type/ave/delta) on step 407000
	+ 3 1.00011 8.52941e-06
	+ 4 109.47 0.00055335
	+---------------- Step 407000 ----- CPU = 1121.0728 (sec) ----------------
	+TotEng = -3396.5700 KinEng = 643.8241 Temp = 296.6891
	+PotEng = -4040.3941 E_bond = 3.4429 E_angle = 4.1999
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.0476
	+E_coul = 14613.5802 E_long = -19427.6647 Press = 148.6579
	+Volume = 10952.9306
	+SHAKE stats (type/ave/delta) on step 408000
	+ 3 1.00008 3.6182e-06
	+ 4 109.47 0.000525972
	+---------------- Step 408000 ----- CPU = 1123.7344 (sec) ----------------
	+TotEng = -3316.7864 KinEng = 640.7044 Temp = 295.2514
	+PotEng = -3957.4908 E_bond = 2.4000 E_angle = 5.1736
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8000
	+E_coul = 14724.6359 E_long = -19425.5003 Press = 159.8041
	+Volume = 10982.5200
	+SHAKE stats (type/ave/delta) on step 409000
	+ 3 0.999898 6.81336e-06
	+ 4 109.47 0.000625883
	+---------------- Step 409000 ----- CPU = 1126.6573 (sec) ----------------
	+TotEng = -3370.4414 KinEng = 659.3758 Temp = 303.8556
	+PotEng = -4029.8172 E_bond = 0.9602 E_angle = 2.2960
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8310
	+E_coul = 14643.1401 E_long = -19427.0445 Press = -173.9817
	+Volume = 10855.0572
	+SHAKE stats (type/ave/delta) on step 410000
	+ 3 1.00004 1.08361e-05
	+ 4 109.47 0.00100023
	+---------------- Step 410000 ----- CPU = 1129.4017 (sec) ----------------
	+TotEng = -3396.7742 KinEng = 637.1589 Temp = 293.6176
	+PotEng = -4033.9331 E_bond = 3.3650 E_angle = 2.5187
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7050
	+E_coul = 14621.2732 E_long = -19424.7950 Press = -157.6064
	+Volume = 10931.8441
	+SHAKE stats (type/ave/delta) on step 411000
	+ 3 1.00002 4.49458e-06
	+ 4 109.47 0.000574718
	+---------------- Step 411000 ----- CPU = 1132.0678 (sec) ----------------
	+TotEng = -3410.8765 KinEng = 651.2794 Temp = 300.1247
	+PotEng = -4062.1560 E_bond = 4.7419 E_angle = 2.2658
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2976
	+E_coul = 14585.2441 E_long = -19420.7054 Press = 66.6499
	+Volume = 10749.9010
	+SHAKE stats (type/ave/delta) on step 412000
	+ 3 1.00016 1.15392e-05
	+ 4 109.47 0.00117203
	+---------------- Step 412000 ----- CPU = 1134.6362 (sec) ----------------
	+TotEng = -3406.1187 KinEng = 628.2743 Temp = 289.5234
	+PotEng = -4034.3930 E_bond = 1.4203 E_angle = 4.2064
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.2168
	+E_coul = 14616.6145 E_long = -19426.8511 Press = -379.8649
	+Volume = 11110.4548
	+SHAKE stats (type/ave/delta) on step 413000
	+ 3 0.999982 6.97546e-06
	+ 4 109.47 0.000579132
	+---------------- Step 413000 ----- CPU = 1137.2052 (sec) ----------------
	+TotEng = -3339.9394 KinEng = 671.7060 Temp = 309.5377
	+PotEng = -4011.6454 E_bond = 1.5940 E_angle = 5.0973
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.1502
	+E_coul = 14609.7780 E_long = -19422.2649 Press = 101.1116
	+Volume = 11240.2735
	+SHAKE stats (type/ave/delta) on step 414000
	+ 3 1.00005 7.13798e-06
	+ 4 109.47 0.000533517
	+---------------- Step 414000 ----- CPU = 1139.9369 (sec) ----------------
	+TotEng = -3416.5079 KinEng = 647.3905 Temp = 298.3326
	+PotEng = -4063.8984 E_bond = 2.7959 E_angle = 3.9286
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1842
	+E_coul = 14600.2569 E_long = -19426.0640 Press = -208.9998
	+Volume = 10708.7448
	+SHAKE stats (type/ave/delta) on step 415000
	+ 3 0.99996 3.87748e-06
	+ 4 109.47 0.000368664
	+---------------- Step 415000 ----- CPU = 1142.8646 (sec) ----------------
	+TotEng = -3340.6533 KinEng = 659.6619 Temp = 303.9875
	+PotEng = -4000.3152 E_bond = 1.8546 E_angle = 4.7029
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.3937
	+E_coul = 14672.9507 E_long = -19428.2172 Press = 617.0613
	+Volume = 10636.2785
	+SHAKE stats (type/ave/delta) on step 416000
	+ 3 1.00005 4.00301e-06
	+ 4 109.47 0.000374207
	+---------------- Step 416000 ----- CPU = 1145.8943 (sec) ----------------
	+TotEng = -3374.2795 KinEng = 652.3137 Temp = 300.6013
	+PotEng = -4026.5932 E_bond = 1.1129 E_angle = 5.4995
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.0088
	+E_coul = 14573.6990 E_long = -19427.9135 Press = 1298.8224
	+Volume = 10818.3767
	+SHAKE stats (type/ave/delta) on step 417000
	+ 3 1.00016 4.49757e-06
	+ 4 109.47 0.000411674
	+---------------- Step 417000 ----- CPU = 1148.8010 (sec) ----------------
	+TotEng = -3342.9520 KinEng = 670.5122 Temp = 308.9876
	+PotEng = -4013.4642 E_bond = 1.4428 E_angle = 3.5414
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.1633
	+E_coul = 14623.7306 E_long = -19426.3423 Press = 653.5681
	+Volume = 10857.5783
	+SHAKE stats (type/ave/delta) on step 418000
	+ 3 1.00013 9.49803e-06
	+ 4 109.47 0.000744799
	+---------------- Step 418000 ----- CPU = 1151.7066 (sec) ----------------
	+TotEng = -3431.3397 KinEng = 617.4501 Temp = 284.5353
	+PotEng = -4048.7898 E_bond = 1.3411 E_angle = 5.4925
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.4965
	+E_coul = 14609.4904 E_long = -19427.6103 Press = 19.2810
	+Volume = 10868.6024
	+SHAKE stats (type/ave/delta) on step 419000
	+ 3 1.00001 9.08669e-06
	+ 4 109.47 0.000746642
	+---------------- Step 419000 ----- CPU = 1154.6335 (sec) ----------------
	+TotEng = -3425.9111 KinEng = 646.7594 Temp = 298.0417
	+PotEng = -4072.6705 E_bond = 3.5924 E_angle = 4.4959
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.2709
	+E_coul = 14578.0660 E_long = -19427.0957 Press = -442.0660
	+Volume = 10926.0072
	+SHAKE stats (type/ave/delta) on step 420000
	+ 3 0.999951 3.76947e-06
	+ 4 109.47 0.000404234
	+---------------- Step 420000 ----- CPU = 1157.4688 (sec) ----------------
	+TotEng = -3371.3210 KinEng = 620.8381 Temp = 286.0966
	+PotEng = -3992.1591 E_bond = 1.5900 E_angle = 6.1944
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5937
	+E_coul = 14666.5423 E_long = -19425.0795 Press = 426.2987
	+Volume = 10668.4878
	+SHAKE stats (type/ave/delta) on step 421000
	+ 3 0.999962 1.00848e-05
	+ 4 109.47 0.000830493
	+---------------- Step 421000 ----- CPU = 1160.1769 (sec) ----------------
	+TotEng = -3403.1488 KinEng = 655.7663 Temp = 302.1923
	+PotEng = -4058.9151 E_bond = 2.7415 E_angle = 3.1939
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.0427
	+E_coul = 14586.0600 E_long = -19425.9532 Press = 754.5985
	+Volume = 10567.2395
	+SHAKE stats (type/ave/delta) on step 422000
	+ 3 0.999989 1.36509e-05
	+ 4 109.47 0.00152704
	+---------------- Step 422000 ----- CPU = 1162.8889 (sec) ----------------
	+TotEng = -3393.5817 KinEng = 638.6349 Temp = 294.2978
	+PotEng = -4032.2166 E_bond = 4.0579 E_angle = 3.9247
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1272
	+E_coul = 14611.0770 E_long = -19426.4034 Press = 11.3653
	+Volume = 11124.8761
	+SHAKE stats (type/ave/delta) on step 423000
	+ 3 1.00011 6.41591e-06
	+ 4 109.47 0.000509213
	+---------------- Step 423000 ----- CPU = 1165.5558 (sec) ----------------
	+TotEng = -3308.2932 KinEng = 676.8120 Temp = 311.8907
	+PotEng = -3985.1052 E_bond = 1.9128 E_angle = 3.1085
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.7374
	+E_coul = 14733.7613 E_long = -19426.6252 Press = -408.2876
	+Volume = 10687.2719
	+SHAKE stats (type/ave/delta) on step 424000
	+ 3 0.999873 8.20179e-06
	+ 4 109.47 0.000746268
	+---------------- Step 424000 ----- CPU = 1168.2763 (sec) ----------------
	+TotEng = -3365.0444 KinEng = 672.4122 Temp = 309.8631
	+PotEng = -4037.4566 E_bond = 0.8675 E_angle = 7.0740
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.5616
	+E_coul = 14574.9181 E_long = -19426.8778 Press = 850.0241
	+Volume = 10864.8575
	+SHAKE stats (type/ave/delta) on step 425000
	+ 3 1.00008 9.40309e-06
	+ 4 109.47 0.000923295
	+---------------- Step 425000 ----- CPU = 1171.0942 (sec) ----------------
	+TotEng = -3351.8357 KinEng = 650.4293 Temp = 299.7329
	+PotEng = -4002.2650 E_bond = 1.6989 E_angle = 4.6226
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.9863
	+E_coul = 14647.8332 E_long = -19425.4060 Press = 469.5785
	+Volume = 10890.6755
	+SHAKE stats (type/ave/delta) on step 426000
	+ 3 0.999978 5.52214e-06
	+ 4 109.47 0.000422536
	+---------------- Step 426000 ----- CPU = 1173.7420 (sec) ----------------
	+TotEng = -3427.6897 KinEng = 637.8398 Temp = 293.9313
	+PotEng = -4065.5294 E_bond = 2.3751 E_angle = 6.0020
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.2584
	+E_coul = 14556.5734 E_long = -19428.7384 Press = 588.3998
	+Volume = 10801.6343
	+SHAKE stats (type/ave/delta) on step 427000
	+ 3 0.99994 3.87291e-06
	+ 4 109.47 0.000369259
	+---------------- Step 427000 ----- CPU = 1176.3219 (sec) ----------------
	+TotEng = -3372.3935 KinEng = 658.6663 Temp = 303.5287
	+PotEng = -4031.0598 E_bond = 3.9028 E_angle = 2.6851
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7848
	+E_coul = 14643.5288 E_long = -19426.9613 Press = -454.7070
	+Volume = 10971.2468
	+SHAKE stats (type/ave/delta) on step 428000
	+ 3 0.999944 7.06494e-06
	+ 4 109.47 0.000607527
	+---------------- Step 428000 ----- CPU = 1178.8959 (sec) ----------------
	+TotEng = -3396.4523 KinEng = 626.1929 Temp = 288.5642
	+PotEng = -4022.6451 E_bond = 2.0182 E_angle = 3.6248
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.1183
	+E_coul = 14656.4541 E_long = -19425.8605 Press = -614.9366
	+Volume = 11173.7490
	+SHAKE stats (type/ave/delta) on step 429000
	+ 3 0.999971 3.77781e-06
	+ 4 109.47 0.000349605
	+---------------- Step 429000 ----- CPU = 1181.7505 (sec) ----------------
	+TotEng = -3375.3571 KinEng = 672.3950 Temp = 309.8552
	+PotEng = -4047.7521 E_bond = 2.0961 E_angle = 6.3693
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9529
	+E_coul = 14597.6244 E_long = -19428.7948 Press = 518.3439
	+Volume = 10714.0520
	+SHAKE stats (type/ave/delta) on step 430000
	+ 3 0.999983 3.47568e-06
	+ 4 109.47 0.000383346
	+---------------- Step 430000 ----- CPU = 1184.6405 (sec) ----------------
	+TotEng = -3407.2413 KinEng = 661.7490 Temp = 304.9493
	+PotEng = -4068.9904 E_bond = 1.8033 E_angle = 5.0003
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8728
	+E_coul = 14655.5014 E_long = -19426.1682 Press = -1833.8659
	+Volume = 10754.2847
	+SHAKE stats (type/ave/delta) on step 431000
	+ 3 0.999981 4.68904e-06
	+ 4 109.47 0.000414534
	+---------------- Step 431000 ----- CPU = 1187.6624 (sec) ----------------
	+TotEng = -3351.7183 KinEng = 647.7628 Temp = 298.5041
	+PotEng = -3999.4810 E_bond = 2.7292 E_angle = 3.0149
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0634
	+E_coul = 14688.9404 E_long = -19427.2289 Press = -583.8676
	+Volume = 10997.3071
	+SHAKE stats (type/ave/delta) on step 432000
	+ 3 0.999949 4.09241e-06
	+ 4 109.47 0.000575814
	+---------------- Step 432000 ----- CPU = 1190.7717 (sec) ----------------
	+TotEng = -3399.4752 KinEng = 650.4416 Temp = 299.7386
	+PotEng = -4049.9168 E_bond = 3.6025 E_angle = 2.5251
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0247
	+E_coul = 14626.4963 E_long = -19427.5654 Press = -163.5352
	+Volume = 10701.8898
	+SHAKE stats (type/ave/delta) on step 433000
	+ 3 1.00007 7.6633e-06
	+ 4 109.47 0.000521274
	+---------------- Step 433000 ----- CPU = 1193.6315 (sec) ----------------
	+TotEng = -3387.4099 KinEng = 648.8605 Temp = 299.0100
	+PotEng = -4036.2704 E_bond = 3.1625 E_angle = 4.8401
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4286
	+E_coul = 14610.7252 E_long = -19426.4267 Press = 91.1607
	+Volume = 10892.7493
	+SHAKE stats (type/ave/delta) on step 434000
	+ 3 0.999976 1.58964e-05
	+ 4 109.47 0.00146243
	+---------------- Step 434000 ----- CPU = 1196.4168 (sec) ----------------
	+TotEng = -3385.1892 KinEng = 637.0178 Temp = 293.5526
	+PotEng = -4022.2070 E_bond = 1.8442 E_angle = 3.7186
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.9408
	+E_coul = 14649.6415 E_long = -19425.3520 Press = -446.4748
	+Volume = 10902.6280
	+SHAKE stats (type/ave/delta) on step 435000
	+ 3 0.999958 4.46774e-06
	+ 4 109.47 0.000400525
	+---------------- Step 435000 ----- CPU = 1199.1915 (sec) ----------------
	+TotEng = -3344.1352 KinEng = 690.0029 Temp = 317.9693
	+PotEng = -4034.1381 E_bond = 1.7545 E_angle = 6.1166
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5869
	+E_coul = 14624.8583 E_long = -19426.4545 Press = 578.1266
	+Volume = 10514.2774
	+SHAKE stats (type/ave/delta) on step 436000
	+ 3 1.00001 9.87247e-06
	+ 4 109.47 0.000906404
	+---------------- Step 436000 ----- CPU = 1201.9004 (sec) ----------------
	+TotEng = -3393.9524 KinEng = 636.5416 Temp = 293.3331
	+PotEng = -4030.4940 E_bond = 2.2815 E_angle = 5.6825
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1708
	+E_coul = 14658.8368 E_long = -19426.4657 Press = -410.1921
	+Volume = 10713.5735
	+SHAKE stats (type/ave/delta) on step 437000
	+ 3 1.00002 4.32345e-06
	+ 4 109.47 0.000347947
	+---------------- Step 437000 ----- CPU = 1204.6302 (sec) ----------------
	+TotEng = -3336.8317 KinEng = 651.8648 Temp = 300.3944
	+PotEng = -3988.6964 E_bond = 2.3275 E_angle = 3.1453
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6843
	+E_coul = 14689.5207 E_long = -19427.3742 Press = -192.6094
	+Volume = 11030.8137
	+SHAKE stats (type/ave/delta) on step 438000
	+ 3 0.999884 6.87088e-06
	+ 4 109.47 0.000780369
	+---------------- Step 438000 ----- CPU = 1207.3632 (sec) ----------------
	+TotEng = -3382.2617 KinEng = 656.1945 Temp = 302.3896
	+PotEng = -4038.4562 E_bond = 2.5859 E_angle = 3.8253
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.5006
	+E_coul = 14614.5867 E_long = -19425.9546 Press = -215.8334
	+Volume = 11098.0224
	+SHAKE stats (type/ave/delta) on step 439000
	+ 3 0.99998 1.01443e-05
	+ 4 109.47 0.000805155
	+---------------- Step 439000 ----- CPU = 1210.0495 (sec) ----------------
	+TotEng = -3344.9533 KinEng = 645.7152 Temp = 297.5606
	+PotEng = -3990.6685 E_bond = 1.5446 E_angle = 5.2490
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8496
	+E_coul = 14690.5717 E_long = -19423.8834 Press = -174.9800
	+Volume = 10984.8349
	+SHAKE stats (type/ave/delta) on step 440000
	+ 3 1 5.69116e-06
	+ 4 109.47 0.000534007
	+---------------- Step 440000 ----- CPU = 1212.7895 (sec) ----------------
	+TotEng = -3380.6713 KinEng = 637.4488 Temp = 293.7512
	+PotEng = -4018.1202 E_bond = 1.0559 E_angle = 8.5244
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1189
	+E_coul = 14662.1073 E_long = -19427.9268 Press = -408.0173
	+Volume = 10887.3726
	+SHAKE stats (type/ave/delta) on step 441000
	+ 3 1.00002 4.45656e-06
	+ 4 109.47 0.000427103
	+---------------- Step 441000 ----- CPU = 1215.5668 (sec) ----------------
	+TotEng = -3399.3282 KinEng = 648.3594 Temp = 298.7791
	+PotEng = -4047.6877 E_bond = 1.2100 E_angle = 3.8359
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.0469
	+E_coul = 14636.2986 E_long = -19426.0791 Press = -285.3601
	+Volume = 10763.0153
	+SHAKE stats (type/ave/delta) on step 442000
	+ 3 0.999907 1.30592e-05
	+ 4 109.47 0.00112904
	+---------------- Step 442000 ----- CPU = 1218.3018 (sec) ----------------
	+TotEng = -3376.6666 KinEng = 641.2364 Temp = 295.4966
	+PotEng = -4017.9030 E_bond = 3.1611 E_angle = 2.7207
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.0067
	+E_coul = 14657.3493 E_long = -19427.1407 Press = -661.7095
	+Volume = 11034.4777
	+SHAKE stats (type/ave/delta) on step 443000
	+ 3 0.999925 4.69766e-06
	+ 4 109.47 0.000423703
	+---------------- Step 443000 ----- CPU = 1221.1671 (sec) ----------------
	+TotEng = -3350.1448 KinEng = 681.1834 Temp = 313.9051
	+PotEng = -4031.3282 E_bond = 2.4164 E_angle = 4.3387
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0623
	+E_coul = 14645.0413 E_long = -19425.1869 Press = -1053.2139
	+Volume = 11073.5865
	+SHAKE stats (type/ave/delta) on step 444000
	+ 3 0.999924 4.77268e-06
	+ 4 109.47 0.000404838
	+---------------- Step 444000 ----- CPU = 1223.8838 (sec) ----------------
	+TotEng = -3382.2952 KinEng = 649.7888 Temp = 299.4377
	+PotEng = -4032.0840 E_bond = 0.7156 E_angle = 5.1606
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.8557
	+E_coul = 14620.0421 E_long = -19426.8579 Press = 209.1591
	+Volume = 10797.2016
	+SHAKE stats (type/ave/delta) on step 445000
	+ 3 1.00005 3.95971e-06
	+ 4 109.47 0.000366556
	+---------------- Step 445000 ----- CPU = 1226.5864 (sec) ----------------
	+TotEng = -3415.2153 KinEng = 623.0563 Temp = 287.1188
	+PotEng = -4038.2715 E_bond = 1.2670 E_angle = 1.6787
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.4162
	+E_coul = 14607.2590 E_long = -19425.8924 Press = 217.3108
	+Volume = 10906.2018
	+SHAKE stats (type/ave/delta) on step 446000
	+ 3 0.999935 1.0657e-05
	+ 4 109.47 0.00084951
	+---------------- Step 446000 ----- CPU = 1229.3162 (sec) ----------------
	+TotEng = -3373.8579 KinEng = 650.0364 Temp = 299.5519
	+PotEng = -4023.8943 E_bond = 2.0250 E_angle = 5.1402
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.4503
	+E_coul = 14605.2498 E_long = -19427.7596 Press = 1093.6027
	+Volume = 10734.1948
	+SHAKE stats (type/ave/delta) on step 447000
	+ 3 0.99993 4.52491e-06
	+ 4 109.47 0.000435138
	+---------------- Step 447000 ----- CPU = 1232.1044 (sec) ----------------
	+TotEng = -3390.5783 KinEng = 659.9510 Temp = 304.1207
	+PotEng = -4050.5293 E_bond = 0.7728 E_angle = 6.7609
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.3816
	+E_coul = 14578.4605 E_long = -19425.9051 Press = 502.8023
	+Volume = 10912.1445
	+SHAKE stats (type/ave/delta) on step 448000
	+ 3 1.00007 1.80672e-05
	+ 4 109.47 0.00172295
	+---------------- Step 448000 ----- CPU = 1234.8311 (sec) ----------------
	+TotEng = -3326.0864 KinEng = 664.9899 Temp = 306.4428
	+PotEng = -3991.0763 E_bond = 2.3900 E_angle = 2.9948
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.1046
	+E_coul = 14647.2805 E_long = -19422.8461 Press = 899.7020
	+Volume = 10863.2008
	+SHAKE stats (type/ave/delta) on step 449000
	+ 3 0.99995 7.28477e-06
	+ 4 109.47 0.000539075
	+---------------- Step 449000 ----- CPU = 1237.5255 (sec) ----------------
	+TotEng = -3408.5352 KinEng = 634.9509 Temp = 292.6001
	+PotEng = -4043.4861 E_bond = 3.1430 E_angle = 2.7214
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.0191
	+E_coul = 14650.4890 E_long = -19422.8586 Press = -1102.4280
	+Volume = 11002.6622
	+SHAKE stats (type/ave/delta) on step 450000
	+ 3 1.00001 7.69069e-06
	+ 4 109.47 0.000659633
	+---------------- Step 450000 ----- CPU = 1240.2373 (sec) ----------------
	+TotEng = -3407.0561 KinEng = 629.1043 Temp = 289.9058
	+PotEng = -4036.1604 E_bond = 0.7528 E_angle = 2.2023
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8774
	+E_coul = 14653.4332 E_long = -19427.4260 Press = -411.9759
	+Volume = 10891.3485
	+SHAKE stats (type/ave/delta) on step 451000
	+ 3 0.999937 4.65652e-06
	+ 4 109.47 0.00044201
	+---------------- Step 451000 ----- CPU = 1242.8345 (sec) ----------------
	+TotEng = -3344.0011 KinEng = 644.6704 Temp = 297.0791
	+PotEng = -3988.6715 E_bond = 2.0443 E_angle = 3.5342
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.3293
	+E_coul = 14726.7553 E_long = -19426.3345 Press = -374.5991
	+Volume = 10761.6267
	+SHAKE stats (type/ave/delta) on step 452000
	+ 3 0.999949 4.21012e-06
	+ 4 109.47 0.000424697
	+---------------- Step 452000 ----- CPU = 1245.6768 (sec) ----------------
	+TotEng = -3421.8005 KinEng = 658.7692 Temp = 303.5761
	+PotEng = -4080.5697 E_bond = 1.5004 E_angle = 2.6448
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 889.8308
	+E_coul = 14450.8555 E_long = -19425.4012 Press = 2629.5592
	+Volume = 10641.9093
	+SHAKE stats (type/ave/delta) on step 453000
	+ 3 1.00007 6.15939e-06
	+ 4 109.47 0.000563379
	+---------------- Step 453000 ----- CPU = 1248.5657 (sec) ----------------
	+TotEng = -3402.9584 KinEng = 629.5037 Temp = 290.0899
	+PotEng = -4032.4621 E_bond = 1.6011 E_angle = 3.4217
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2027
	+E_coul = 14629.2118 E_long = -19425.8994 Press = -265.2765
	+Volume = 10916.7159
	+SHAKE stats (type/ave/delta) on step 454000
	+ 3 1.00006 5.95588e-06
	+ 4 109.47 0.000473074
	+---------------- Step 454000 ----- CPU = 1251.5774 (sec) ----------------
	+TotEng = -3394.2036 KinEng = 642.0007 Temp = 295.8488
	+PotEng = -4036.2043 E_bond = 3.8373 E_angle = 4.3490
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.7428
	+E_coul = 14573.8356 E_long = -19427.9690 Press = 438.4573
	+Volume = 10951.7375
	+SHAKE stats (type/ave/delta) on step 455000
	+ 3 1.00002 7.171e-06
	+ 4 109.47 0.000565504
	+---------------- Step 455000 ----- CPU = 1254.2324 (sec) ----------------
	+TotEng = -3420.6164 KinEng = 637.8621 Temp = 293.9416
	+PotEng = -4058.4784 E_bond = 2.4594 E_angle = 1.2854
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.2975
	+E_coul = 14571.6854 E_long = -19428.2062 Press = 799.0307
	+Volume = 10839.4927
	+SHAKE stats (type/ave/delta) on step 456000
	+ 3 0.999992 5.15235e-06
	+ 4 109.47 0.000406181
	+---------------- Step 456000 ----- CPU = 1256.8426 (sec) ----------------
	+TotEng = -3307.0847 KinEng = 683.2843 Temp = 314.8732
	+PotEng = -3990.3690 E_bond = 4.4788 E_angle = 2.0504
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4928
	+E_coul = 14674.7251 E_long = -19428.1162 Press = 985.5431
	+Volume = 10646.6861
	+SHAKE stats (type/ave/delta) on step 457000
	+ 3 1.00018 8.87223e-06
	+ 4 109.47 0.000819468
	+---------------- Step 457000 ----- CPU = 1259.5143 (sec) ----------------
	+TotEng = -3403.4832 KinEng = 660.7235 Temp = 304.4767
	+PotEng = -4064.2067 E_bond = 3.6228 E_angle = 2.8583
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.2504
	+E_coul = 14597.5098 E_long = -19429.4480 Press = -508.3919
	+Volume = 10933.8952
	+SHAKE stats (type/ave/delta) on step 458000
	+ 3 0.999985 6.27577e-06
	+ 4 109.47 0.000637161
	+---------------- Step 458000 ----- CPU = 1262.1650 (sec) ----------------
	+TotEng = -3349.4770 KinEng = 637.3972 Temp = 293.7274
	+PotEng = -3986.8742 E_bond = 0.9653 E_angle = 3.0952
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1165
	+E_coul = 14687.2178 E_long = -19426.2690 Press = -97.4271
	+Volume = 11203.8392
	+SHAKE stats (type/ave/delta) on step 459000
	+ 3 1.00002 7.00263e-06
	+ 4 109.47 0.000764753
	+---------------- Step 459000 ----- CPU = 1264.8910 (sec) ----------------
	+TotEng = -3329.7475 KinEng = 637.3712 Temp = 293.7154
	+PotEng = -3967.1187 E_bond = 2.2941 E_angle = 4.0708
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.1471
	+E_coul = 14766.3340 E_long = -19426.9647 Press = -747.8977
	+Volume = 10947.2084
	+SHAKE stats (type/ave/delta) on step 460000
	+ 3 0.999944 4.24894e-06
	+ 4 109.47 0.000426562
	+---------------- Step 460000 ----- CPU = 1267.5737 (sec) ----------------
	+TotEng = -3422.0679 KinEng = 632.4866 Temp = 291.4645
	+PotEng = -4054.5545 E_bond = 1.2285 E_angle = 2.4520
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6340
	+E_coul = 14631.2351 E_long = -19426.1041 Press = -1284.9562
	+Volume = 11022.3015
	+SHAKE stats (type/ave/delta) on step 461000
	+ 3 1.00007 1.08028e-05
	+ 4 109.47 0.00082717
	+---------------- Step 461000 ----- CPU = 1270.2710 (sec) ----------------
	+TotEng = -3382.9200 KinEng = 648.9712 Temp = 299.0610
	+PotEng = -4031.8912 E_bond = 2.1619 E_angle = 1.8508
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 847.3031
	+E_coul = 14544.3727 E_long = -19427.5797 Press = 1802.6984
	+Volume = 10791.6797
	+SHAKE stats (type/ave/delta) on step 462000
	+ 3 1.00008 6.03236e-06
	+ 4 109.47 0.000496801
	+---------------- Step 462000 ----- CPU = 1272.9435 (sec) ----------------
	+TotEng = -3404.1814 KinEng = 643.3062 Temp = 296.4504
	+PotEng = -4047.4876 E_bond = 3.2119 E_angle = 1.7750
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0483
	+E_coul = 14622.8906 E_long = -19426.4134 Press = 47.2144
	+Volume = 10789.7167
	+SHAKE stats (type/ave/delta) on step 463000
	+ 3 0.99992 6.68542e-06
	+ 4 109.47 0.000509178
	+---------------- Step 463000 ----- CPU = 1275.7103 (sec) ----------------
	+TotEng = -3334.2336 KinEng = 674.2871 Temp = 310.7271
	+PotEng = -4008.5207 E_bond = 3.5396 E_angle = 4.6459
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9109
	+E_coul = 14679.9061 E_long = -19428.5233 Press = 411.5182
	+Volume = 10650.4483
	+SHAKE stats (type/ave/delta) on step 464000
	+ 3 1.00008 4.0605e-06
	+ 4 109.47 0.000419903
	+---------------- Step 464000 ----- CPU = 1278.4842 (sec) ----------------
	+TotEng = -3405.4414 KinEng = 654.9062 Temp = 301.7960
	+PotEng = -4060.3476 E_bond = 3.3787 E_angle = 1.6098
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.0860
	+E_coul = 14570.4410 E_long = -19425.8632 Press = 40.4287
	+Volume = 10842.6872
	+SHAKE stats (type/ave/delta) on step 465000
	+ 3 1.00009 4.06695e-06
	+ 4 109.47 0.000363508
	+---------------- Step 465000 ----- CPU = 1281.3350 (sec) ----------------
	+TotEng = -3347.4485 KinEng = 674.2574 Temp = 310.7134
	+PotEng = -4021.7059 E_bond = 2.8228 E_angle = 5.2455
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.6893
	+E_coul = 14635.9539 E_long = -19426.4173 Press = -21.3445
	+Volume = 11022.0711
	+SHAKE stats (type/ave/delta) on step 466000
	+ 3 0.999922 1.08534e-05
	+ 4 109.47 0.000973462
	+---------------- Step 466000 ----- CPU = 1283.9790 (sec) ----------------
	+TotEng = -3358.7933 KinEng = 642.8651 Temp = 296.2471
	+PotEng = -4001.6584 E_bond = 3.8598 E_angle = 3.1664
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5190
	+E_coul = 14662.4218 E_long = -19427.6254 Press = 178.6400
	+Volume = 11265.3417
	+SHAKE stats (type/ave/delta) on step 467000
	+ 3 1.00005 4.37492e-06
	+ 4 109.47 0.000368255
	+---------------- Step 467000 ----- CPU = 1286.6802 (sec) ----------------
	+TotEng = -3354.1956 KinEng = 659.4422 Temp = 303.8862
	+PotEng = -4013.6378 E_bond = 1.3183 E_angle = 1.9665
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.8780
	+E_coul = 14590.7063 E_long = -19424.5069 Press = 1244.5633
	+Volume = 10899.4936
	+SHAKE stats (type/ave/delta) on step 468000
	+ 3 1.00002 1.28395e-05
	+ 4 109.47 0.00122192
	+---------------- Step 468000 ----- CPU = 1289.4574 (sec) ----------------
	+TotEng = -3388.3497 KinEng = 613.8577 Temp = 282.8799
	+PotEng = -4002.2074 E_bond = 3.4614 E_angle = 3.7185
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2727
	+E_coul = 14662.1224 E_long = -19425.7824 Press = -136.0926
	+Volume = 10766.3137
	+SHAKE stats (type/ave/delta) on step 469000
	+ 3 1.00003 3.52397e-06
	+ 4 109.47 0.000373793
	+---------------- Step 469000 ----- CPU = 1292.2016 (sec) ----------------
	+TotEng = -3383.3008 KinEng = 661.8618 Temp = 305.0013
	+PotEng = -4045.1626 E_bond = 2.5448 E_angle = 2.7559
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.7299
	+E_coul = 14654.5739 E_long = -19426.7671 Press = -455.5290
	+Volume = 10670.5883
	+SHAKE stats (type/ave/delta) on step 470000
	+ 3 1.00011 5.23445e-06
	+ 4 109.47 0.000412208
	+---------------- Step 470000 ----- CPU = 1295.0332 (sec) ----------------
	+TotEng = -3381.9191 KinEng = 658.2031 Temp = 303.3153
	+PotEng = -4040.1222 E_bond = 2.3873 E_angle = 6.3052
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.8489
	+E_coul = 14597.5052 E_long = -19429.1688 Press = 656.1713
	+Volume = 10893.9306
	+SHAKE stats (type/ave/delta) on step 471000
	+ 3 1.00002 4.71115e-06
	+ 4 109.47 0.000414967
	+---------------- Step 471000 ----- CPU = 1298.0313 (sec) ----------------
	+TotEng = -3414.1194 KinEng = 644.1703 Temp = 296.8486
	+PotEng = -4058.2898 E_bond = 0.9361 E_angle = 5.3974
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7782
	+E_coul = 14624.7424 E_long = -19425.1439 Press = -628.1363
	+Volume = 10755.9907
	+SHAKE stats (type/ave/delta) on step 472000
	+ 3 0.999929 8.05713e-06
	+ 4 109.47 0.000702989
	+---------------- Step 472000 ----- CPU = 1300.9916 (sec) ----------------
	+TotEng = -3418.5159 KinEng = 674.0378 Temp = 310.6123
	+PotEng = -4092.5538 E_bond = 1.8667 E_angle = 3.5698
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4768
	+E_coul = 14556.2352 E_long = -19426.7022 Press = -273.4578
	+Volume = 10714.5083
	+SHAKE stats (type/ave/delta) on step 473000
	+ 3 0.999967 5.3483e-06
	+ 4 109.47 0.00051492
	+---------------- Step 473000 ----- CPU = 1303.9230 (sec) ----------------
	+TotEng = -3333.8152 KinEng = 656.1981 Temp = 302.3913
	+PotEng = -3990.0133 E_bond = 4.1397 E_angle = 2.7435
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5167
	+E_coul = 14718.1449 E_long = -19425.5581 Press = -319.3595
	+Volume = 10752.1794
	+SHAKE stats (type/ave/delta) on step 474000
	+ 3 1.00004 6.8268e-06
	+ 4 109.47 0.0007875
	+---------------- Step 474000 ----- CPU = 1307.0155 (sec) ----------------
	+TotEng = -3375.7834 KinEng = 660.0651 Temp = 304.1733
	+PotEng = -4035.8485 E_bond = 2.4699 E_angle = 2.4410
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9279
	+E_coul = 14640.5664 E_long = -19427.2538 Press = -473.0483
	+Volume = 10966.3438
	+SHAKE stats (type/ave/delta) on step 475000
	+ 3 0.999965 3.79439e-06
	+ 4 109.47 0.000375007
	+---------------- Step 475000 ----- CPU = 1309.7438 (sec) ----------------
	+TotEng = -3380.2553 KinEng = 655.1617 Temp = 301.9137
	+PotEng = -4035.4171 E_bond = 2.7430 E_angle = 1.7180
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.9481
	+E_coul = 14634.6581 E_long = -19424.4843 Press = -597.6338
	+Volume = 10818.7465
	+SHAKE stats (type/ave/delta) on step 476000
	+ 3 1.00006 3.44422e-06
	+ 4 109.47 0.000362425
	+---------------- Step 476000 ----- CPU = 1312.5414 (sec) ----------------
	+TotEng = -3399.8718 KinEng = 653.2382 Temp = 301.0273
	+PotEng = -4053.1100 E_bond = 1.6429 E_angle = 4.0696
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2295
	+E_coul = 14627.5069 E_long = -19427.5588 Press = -779.4511
	+Volume = 10968.8394
	+SHAKE stats (type/ave/delta) on step 477000
	+ 3 1.00001 6.09557e-06
	+ 4 109.47 0.000601217
	+---------------- Step 477000 ----- CPU = 1315.3887 (sec) ----------------
	+TotEng = -3341.0303 KinEng = 637.2434 Temp = 293.6565
	+PotEng = -3978.2737 E_bond = 1.5134 E_angle = 2.6090
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0737
	+E_coul = 14670.0462 E_long = -19425.5161 Press = 1061.5611
	+Volume = 10855.3593
	+SHAKE stats (type/ave/delta) on step 478000
	+ 3 0.999892 1.141e-05
	+ 4 109.47 0.000671791
	+---------------- Step 478000 ----- CPU = 1318.1490 (sec) ----------------
	+TotEng = -3464.4657 KinEng = 611.8064 Temp = 281.9346
	+PotEng = -4076.2721 E_bond = 2.4393 E_angle = 2.4411
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8967
	+E_coul = 14626.4735 E_long = -19429.5226 Press = -1473.9667
	+Volume = 10916.0514
	+SHAKE stats (type/ave/delta) on step 479000
	+ 3 1.00003 7.37422e-06
	+ 4 109.47 0.000710607
	+---------------- Step 479000 ----- CPU = 1320.9095 (sec) ----------------
	+TotEng = -3449.9834 KinEng = 639.5945 Temp = 294.7400
	+PotEng = -4089.5779 E_bond = 1.2513 E_angle = 4.2478
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.0287
	+E_coul = 14543.1981 E_long = -19427.3038 Press = 746.6699
	+Volume = 10469.6872
	+SHAKE stats (type/ave/delta) on step 480000
	+ 3 0.999936 6.63997e-06
	+ 4 109.47 0.000554753
	+---------------- Step 480000 ----- CPU = 1323.7636 (sec) ----------------
	+TotEng = -3380.6833 KinEng = 669.4842 Temp = 308.5138
	+PotEng = -4050.1675 E_bond = 1.1884 E_angle = 3.1318
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5505
	+E_coul = 14624.8351 E_long = -19424.8733 Press = 77.2569
	+Volume = 10605.6330
	+SHAKE stats (type/ave/delta) on step 481000
	+ 3 0.999936 5.50653e-06
	+ 4 109.47 0.000522727
	+---------------- Step 481000 ----- CPU = 1326.7801 (sec) ----------------
	+TotEng = -3416.0873 KinEng = 633.9288 Temp = 292.1291
	+PotEng = -4050.0161 E_bond = 1.1769 E_angle = 3.5331
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1901
	+E_coul = 14626.4983 E_long = -19423.4145 Press = -865.4825
	+Volume = 10935.4028
	+SHAKE stats (type/ave/delta) on step 482000
	+ 3 0.999936 4.16667e-06
	+ 4 109.47 0.000378176
	+---------------- Step 482000 ----- CPU = 1329.8222 (sec) ----------------
	+TotEng = -3321.3969 KinEng = 683.7797 Temp = 315.1016
	+PotEng = -4005.1767 E_bond = 2.6623 E_angle = 3.0801
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0642
	+E_coul = 14649.7080 E_long = -19425.6913 Press = 554.1662
	+Volume = 10759.0355
	+SHAKE stats (type/ave/delta) on step 483000
	+ 3 1.00007 6.62841e-06
	+ 4 109.47 0.000809212
	+---------------- Step 483000 ----- CPU = 1332.5332 (sec) ----------------
	+TotEng = -3373.8251 KinEng = 657.7321 Temp = 303.0982
	+PotEng = -4031.5572 E_bond = 1.3813 E_angle = 2.9111
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5679
	+E_coul = 14645.0470 E_long = -19426.4644 Press = -241.7538
	+Volume = 10650.3139
	+SHAKE stats (type/ave/delta) on step 484000
	+ 3 0.999951 9.54319e-06
	+ 4 109.47 0.000714038
	+---------------- Step 484000 ----- CPU = 1335.2157 (sec) ----------------
	+TotEng = -3341.4026 KinEng = 659.6163 Temp = 303.9665
	+PotEng = -4001.0189 E_bond = 1.9687 E_angle = 2.3398
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8628
	+E_coul = 14645.8861 E_long = -19425.0763 Press = 736.5356
	+Volume = 11023.0913
	+SHAKE stats (type/ave/delta) on step 485000
	+ 3 0.999973 4.89471e-06
	+ 4 109.47 0.000385405
	+---------------- Step 485000 ----- CPU = 1337.8627 (sec) ----------------
	+TotEng = -3414.4550 KinEng = 656.3872 Temp = 302.4784
	+PotEng = -4070.8422 E_bond = 1.8112 E_angle = 3.0913
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.2533
	+E_coul = 14561.7165 E_long = -19425.7145 Press = 401.8766
	+Volume = 10849.2406
	+SHAKE stats (type/ave/delta) on step 486000
	+ 3 1.00012 3.8191e-06
	+ 4 109.47 0.000391121
	+---------------- Step 486000 ----- CPU = 1340.6536 (sec) ----------------
	+TotEng = -3340.6923 KinEng = 694.1162 Temp = 319.8648
	+PotEng = -4034.8085 E_bond = 2.4807 E_angle = 3.2218
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3733
	+E_coul = 14649.1787 E_long = -19425.0630 Press = -885.2432
	+Volume = 11024.0738
	+SHAKE stats (type/ave/delta) on step 487000
	+ 3 0.999944 5.55259e-06
	+ 4 109.47 0.00053257
	+---------------- Step 487000 ----- CPU = 1343.5674 (sec) ----------------
	+TotEng = -3430.0600 KinEng = 630.1222 Temp = 290.3749
	+PotEng = -4060.1822 E_bond = 1.4462 E_angle = 2.4196
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5180
	+E_coul = 14620.9760 E_long = -19427.5420 Press = -391.2759
	+Volume = 10904.8031
	+SHAKE stats (type/ave/delta) on step 488000
	+ 3 0.999937 1.0558e-05
	+ 4 109.47 0.00103529
	+---------------- Step 488000 ----- CPU = 1346.6931 (sec) ----------------
	+TotEng = -3391.7416 KinEng = 634.3437 Temp = 292.3203
	+PotEng = -4026.0853 E_bond = 1.0806 E_angle = 6.7043
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3740
	+E_coul = 14682.8222 E_long = -19426.0663 Press = -830.9454
	+Volume = 10773.4083
	+SHAKE stats (type/ave/delta) on step 489000
	+ 3 0.999939 5.50083e-06
	+ 4 109.47 0.000498424
	+---------------- Step 489000 ----- CPU = 1349.6988 (sec) ----------------
	+TotEng = -3346.7599 KinEng = 654.7382 Temp = 301.7185
	+PotEng = -4001.4981 E_bond = 1.4275 E_angle = 2.1142
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9916
	+E_coul = 14702.4651 E_long = -19427.4965 Press = -478.1382
	+Volume = 11003.6356
	+SHAKE stats (type/ave/delta) on step 490000
	+ 3 1.00008 9.51893e-06
	+ 4 109.47 0.000776756
	+---------------- Step 490000 ----- CPU = 1352.7924 (sec) ----------------
	+TotEng = -3397.6531 KinEng = 653.4722 Temp = 301.1352
	+PotEng = -4051.1253 E_bond = 2.1535 E_angle = 2.8792
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5774
	+E_coul = 14640.9367 E_long = -19428.6720 Press = -1159.7899
	+Volume = 10972.8281
	+SHAKE stats (type/ave/delta) on step 491000
	+ 3 1.00008 4.67908e-06
	+ 4 109.47 0.000342482
	+---------------- Step 491000 ----- CPU = 1355.8057 (sec) ----------------
	+TotEng = -3370.7433 KinEng = 621.4479 Temp = 286.3776
	+PotEng = -3992.1912 E_bond = 0.7180 E_angle = 2.5447
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.0806
	+E_coul = 14733.4924 E_long = -19428.0269 Press = -850.6734
	+Volume = 10917.7261
	+SHAKE stats (type/ave/delta) on step 492000
	+ 3 0.999936 9.55514e-06
	+ 4 109.47 0.000911495
	+---------------- Step 492000 ----- CPU = 1358.5877 (sec) ----------------
	+TotEng = -3431.5787 KinEng = 615.8479 Temp = 283.7970
	+PotEng = -4047.4267 E_bond = 2.8349 E_angle = 2.8845
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.9735
	+E_coul = 14659.0263 E_long = -19426.1459 Press = -1173.9785
	+Volume = 11037.2253
	+SHAKE stats (type/ave/delta) on step 493000
	+ 3 1.00001 8.76522e-06
	+ 4 109.47 0.000917582
	+---------------- Step 493000 ----- CPU = 1361.4447 (sec) ----------------
	+TotEng = -3393.8664 KinEng = 642.2789 Temp = 295.9770
	+PotEng = -4036.1453 E_bond = 0.5420 E_angle = 3.0515
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.0273
	+E_coul = 14592.0774 E_long = -19427.8434 Press = 679.5246
	+Volume = 10840.6682
	+SHAKE stats (type/ave/delta) on step 494000
	+ 3 0.999951 6.30514e-06
	+ 4 109.47 0.000489882
	+---------------- Step 494000 ----- CPU = 1364.1329 (sec) ----------------
	+TotEng = -3380.9191 KinEng = 627.2962 Temp = 289.0726
	+PotEng = -4008.2153 E_bond = 1.9499 E_angle = 2.4317
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6228
	+E_coul = 14679.4617 E_long = -19428.6815 Press = -268.2728
	+Volume = 10669.2914
	+SHAKE stats (type/ave/delta) on step 495000
	+ 3 1.00014 1.09278e-05
	+ 4 109.47 0.00129718
	+---------------- Step 495000 ----- CPU = 1366.8057 (sec) ----------------
	+TotEng = -3393.8961 KinEng = 645.5614 Temp = 297.4897
	+PotEng = -4039.4575 E_bond = 1.3809 E_angle = 2.6414
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.4329
	+E_coul = 14666.7236 E_long = -19426.6363 Press = -757.6461
	+Volume = 10904.9447
	+SHAKE stats (type/ave/delta) on step 496000
	+ 3 1.00002 1.00812e-05
	+ 4 109.47 0.00115013
	+---------------- Step 496000 ----- CPU = 1369.4133 (sec) ----------------
	+TotEng = -3335.6187 KinEng = 638.2072 Temp = 294.1007
	+PotEng = -3973.8259 E_bond = 1.0784 E_angle = 1.9941
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1304
	+E_coul = 14693.6561 E_long = -19425.6848 Press = 480.1427
	+Volume = 10906.8945
	+SHAKE stats (type/ave/delta) on step 497000
	+ 3 0.999873 4.10908e-06
	+ 4 109.47 0.000388966
	+---------------- Step 497000 ----- CPU = 1372.1977 (sec) ----------------
	+TotEng = -3428.7071 KinEng = 601.5979 Temp = 277.2303
	+PotEng = -4030.3050 E_bond = 2.1965 E_angle = 1.7402
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8552
	+E_coul = 14655.0790 E_long = -19424.1759 Press = -458.5693
	+Volume = 10892.2646
	+SHAKE stats (type/ave/delta) on step 498000
	+ 3 1.00002 7.2456e-06
	+ 4 109.47 0.000704133
	+---------------- Step 498000 ----- CPU = 1375.0195 (sec) ----------------
	+TotEng = -3349.6756 KinEng = 655.0028 Temp = 301.8405
	+PotEng = -4004.6784 E_bond = 2.8323 E_angle = 1.7738
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0615
	+E_coul = 14674.8374 E_long = -19427.1835 Press = -360.0409
	+Volume = 10871.1798
	+SHAKE stats (type/ave/delta) on step 499000
	+ 3 1.00005 4.78297e-06
	+ 4 109.47 0.000463592
	+---------------- Step 499000 ----- CPU = 1377.7161 (sec) ----------------
	+TotEng = -3340.2474 KinEng = 683.2968 Temp = 314.8790
	+PotEng = -4023.5442 E_bond = 2.1997 E_angle = 1.8226
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0287
	+E_coul = 14671.9803 E_long = -19425.5755 Press = -62.9603
	+Volume = 10784.4929
	+SHAKE stats (type/ave/delta) on step 500000
	+ 3 1.00008 7.58475e-06
	+ 4 109.47 0.000562023
	+---------------- Step 500000 ----- CPU = 1380.2352 (sec) ----------------
	+TotEng = -3450.0556 KinEng = 609.8802 Temp = 281.0469
	+PotEng = -4059.9359 E_bond = 2.4813 E_angle = 2.1930
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8792
	+E_coul = 14600.7492 E_long = -19425.2385 Press = -396.3974
	+Volume = 10843.3823
	+Loop time of 1380.24 on 8 procs for 500000 steps with 1089 atoms
	+
	+Pair time (%) = 694.544 (50.3207)
	+Bond time (%) = 0.530213 (0.0384147)
	+Kspce time (%) = 265.482 (19.2346)
	+Neigh time (%) = 98.2834 (7.12077)
	+Comm time (%) = 141.297 (10.2372)
	+Outpt time (%) = 0.229498 (0.0166274)
	+Other time (%) = 179.869 (13.0318)
	+
	+FFT time (% of Kspce) = 32.1568 (12.1126)
	+FFT Gflps 3d (1d only) = 4.00593 51.2036
	+
	+Nlocal: 136.125 ave 149 max 129 min
	+Histogram: 2 1 1 1 1 0 0 1 0 1
	+Nghost: 4189 ave 4219 max 4156 min
	+Histogram: 1 1 0 1 1 1 0 1 0 2
	+Neighs: 49419.4 ave 55190 max 43375 min
	+Histogram: 1 1 0 0 2 2 0 0 1 1
	+
	+Total # of neighbors = 395355
	+Ave neighs/atom = 363.044
	+Ave special neighs/atom = 2.04959
	+Neighbor list builds = 41310
	+Dangerous builds = 6728
	+
	+# write_restart restart.*.lmp
	+write_data data.*.lmp
	+PPPM initialization ...
	+ G vector (1/distance) = 0.267823
	+ grid = 12 12 12
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0257643
	+ estimated relative force accuracy = 7.75885e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 2197 288
	diff --git a/examples/USER/fep/CH4-CF4/mols/CF4-CH4.zmat b/examples/USER/fep/CH4-CF4/mols/CF4-CH4.zmat
	new file mode 100644
	index 000000000..c42b7ae17
	--- /dev/null
	+++ b/examples/USER/fep/CH4-CF4/mols/CF4-CH4.zmat
	@@ -0,0 +1,16 @@
	+CF4->CH4
	+
	+1 CF-C
	+2 HD- 1 rCH
	+3 HD- 1 rCH 2 109.5
	+4 HD- 1 rCH 2 109.5 3 120.0
	+5 HD- 1 rCH 2 109.5 3 -120.0
	+6 F-D 1 rCF 2 109.5 3 -120.0
	+7 F-D 1 rCF 2 109.5 3 120.0
	+8 F-D 1 rCF 7 109.5 5 120.0
	+9 F-D 1 rCF 7 109.5 5 -120.0
	+
	+rCH = 1.090
	+rCF = 1.332
	+
	+CH4-CF4.ff
	diff --git a/examples/USER/fep/CH4-CF4/mols/CH4-CF4.ff b/examples/USER/fep/CH4-CF4/mols/CH4-CF4.ff
	new file mode 100644
	index 000000000..dfd8c0a08
	--- /dev/null
	+++ b/examples/USER/fep/CH4-CF4/mols/CH4-CF4.ff
	@@ -0,0 +1,28 @@
	+# oplsaa.ff (kJ/mol, A, deg) version 2013/12/07
	+
	+ATOMS
	+# type m/uma q/e pot pars
	+# alkanes JACS 118(1996)11225, JPC 100(1996)18010
	+C-CF CT 12.011 -0.24 lj 3.50 0.27614
	+H-D HC 6.008 0.06 lj 2.50 0.12552
	+HD- HC 6.008 0.00 lj 2.50 0.12552
	+# perfluoroalkanes JPCA105:4118(2001)
	+CF-C CT 12.011 0.48 lj 3.50 0.27614
	+FD- F 18.998 0.00 lj 2.95 0.22175
	+F-D F 18.998 -0.12 lj 2.95 0.22175
	+
	+BONDS
	+# i j pot re/A ka/kJmol-1
	+# alkanes OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
	+HC CT harm 1.090 2845.12
	+# perfluoroalkanes JPCA105(2001)4118
	+F CT harm 1.332 3071.1
	+
	+ANGLES
	+# i j k pot th/deg ka/kjmol-1
	+# alkanes JACS 118(1996)11225, JPC 100(1996)18010
	+HC CT HC harm 107.80 276.14
	+# perfluorocarbons JPCA105(2001)4118
	+F CT F harm 109.1 644.3
	+# special
	+HC CT F harm 0.0 0.0
	diff --git a/examples/USER/fep/CH4-CF4/mols/CH4-CF4.zmat b/examples/USER/fep/CH4-CF4/mols/CH4-CF4.zmat
	new file mode 100644
	index 000000000..ddd734434
	--- /dev/null
	+++ b/examples/USER/fep/CH4-CF4/mols/CH4-CF4.zmat
	@@ -0,0 +1,16 @@
	+CH4->CF4
	+
	+1 C-CF
	+2 H-D 1 rCH
	+3 H-D 1 rCH 2 109.5
	+4 H-D 1 rCH 2 109.5 3 120.0
	+5 H-D 1 rCH 2 109.5 3 -120.0
	+6 FD- 1 rCF 2 109.5 3 -120.0
	+7 FD- 1 rCF 2 109.5 3 120.0
	+8 FD- 1 rCF 7 109.5 5 120.0
	+9 FD- 1 rCF 7 109.5 5 -120.0
	+
	+rCH = 1.090
	+rCF = 1.332
	+
	+CH4-CF4.ff
	diff --git a/examples/USER/fep/CH4-CF4/mols/data.0.lmp b/examples/USER/fep/CH4-CF4/mols/data.0.lmp
	new file mode 100644
	index 000000000..a17bc577f
	--- /dev/null
	+++ b/examples/USER/fep/CH4-CF4/mols/data.0.lmp
	@@ -0,0 +1,2249 @@
	+created by fftool
	+
	+1089 atoms
	+728 bonds
	+388 angles
	+
	+5 atom types
	+3 bond types
	+4 angle types
	+
	+-13.443762 13.443762 xlo xhi
	+-13.443762 13.443762 ylo yhi
	+-13.443762 13.443762 zlo zhi
	+
	+Masses
	+
	+ 1 12.011 # C-CF
	+ 2 1.008 # H-D
	+ 3 18.998 # FD-
	+ 4 1.008 # Hw
	+ 5 15.999 # Ow
	+
	+Bond Coeffs
	+
	+ 1 340.0 1.090 # HC-CT
	+ 2 367.0 1.332 # F-CT
	+ 3 517.6 1.000 # Ow-Hw
	+
	+Angle Coeffs
	+
	+ 1 33.00 107.80 # HC-CT-HC
	+ 2 0.00 0.00 # HC-CT-F
	+ 3 77.00 109.10 # F-CT-F
	+ 4 37.95 109.47 # Hw-Ow-Hw
	+
	+Atoms
	+
	+ 1 1 1 -0.240 8.975867e+00 -9.113664e+00 -1.037095e+01 # C-CF CH4->CF4
	+ 2 1 2 0.060 8.669630e+00 -1.015606e+01 -1.028309e+01 # H-D CH4->CF4
	+ 3 1 2 0.060 8.130672e+00 -8.513265e+00 -1.070750e+01 # H-D CH4->CF4
	+ 4 1 2 0.060 9.314976e+00 -8.751039e+00 -9.400585e+00 # H-D CH4->CF4
	+ 5 1 2 0.060 9.788623e+00 -9.032806e+00 -1.109275e+01 # H-D CH4->CF4
	+ 6 1 3 0.000 9.969070e+00 -9.014853e+00 -1.125300e+01 # FD- CH4->CF4
	+ 7 1 3 0.000 9.390264e+00 -8.670529e+00 -9.185146e+00 # FD- CH4->CF4
	+ 8 1 3 0.000 8.602360e+00 -1.038772e+01 -1.026375e+01 # FD- CH4->CF4
	+ 9 1 3 0.000 7.941977e+00 -8.381672e+00 -1.078264e+01 # FD- CH4->CF4
	+ 10 2 4 0.424 -4.596511e+00 2.100803e+00 -4.388361e+00 # Hw SPCE
	+ 11 2 5 -0.848 -5.081431e+00 2.891631e+00 -4.761783e+00 # Ow SPCE
	+ 12 2 4 0.424 -5.166319e+00 2.792882e+00 -5.753268e+00 # Hw SPCE
	+ 13 3 4 0.424 -7.278050e+00 -6.040974e+00 1.201756e+00 # Hw SPCE
	+ 14 3 5 -0.848 -6.660532e+00 -5.552833e+00 5.849990e-01 # Ow SPCE
	+ 15 3 4 0.424 -6.986289e+00 -5.646590e+00 -3.557940e-01 # Hw SPCE
	+ 16 4 4 0.424 3.464157e+00 1.140011e+01 -8.432949e+00 # Hw SPCE
	+ 17 4 5 -0.848 2.747150e+00 1.139790e+01 -9.130011e+00 # Ow SPCE
	+ 18 4 4 0.424 1.850957e+00 1.139998e+01 -8.686351e+00 # Hw SPCE
	+ 19 5 4 0.424 3.507777e+00 1.889067e+00 -5.991372e+00 # Hw SPCE
	+ 20 5 5 -0.848 4.166350e+00 2.633002e+00 -5.878046e+00 # Ow SPCE
	+ 21 5 4 0.424 5.093426e+00 2.258354e+00 -5.865000e+00 # Hw SPCE
	+ 22 6 4 0.424 -6.495795e+00 -6.573910e+00 -1.140022e+01 # Hw SPCE
	+ 23 6 5 -0.848 -6.621181e+00 -7.566018e+00 -1.140057e+01 # Ow SPCE
	+ 24 6 4 0.424 -7.598349e+00 -7.778485e+00 -1.140063e+01 # Hw SPCE
	+ 25 7 4 0.424 -2.035092e+00 3.919500e-01 -1.010691e+01 # Hw SPCE
	+ 26 7 5 -0.848 -3.020236e+00 3.944240e-01 -1.027862e+01 # Ow SPCE
	+ 27 7 4 0.424 -3.205178e+00 -3.039600e-02 -1.116481e+01 # Hw SPCE
	+ 28 8 4 0.424 1.139818e+00 -1.422433e+00 -8.437289e+00 # Hw SPCE
	+ 29 8 5 -0.848 1.768037e+00 -7.116700e-01 -8.753763e+00 # Ow SPCE
	+ 30 8 4 0.424 1.294377e+00 1.688960e-01 -8.769567e+00 # Hw SPCE
	+ 31 9 4 0.424 -1.009109e+01 3.546518e+00 2.792118e+00 # Hw SPCE
	+ 32 9 5 -0.848 -1.043360e+01 4.111038e+00 2.041114e+00 # Ow SPCE
	+ 33 9 4 0.424 -1.139712e+01 4.327065e+00 2.199102e+00 # Hw SPCE
	+ 34 10 4 0.424 9.251542e+00 -6.222894e+00 -7.456990e+00 # Hw SPCE
	+ 35 10 5 -0.848 1.024417e+01 -6.313874e+00 -7.537122e+00 # Ow SPCE
	+ 36 10 4 0.424 1.053580e+01 -5.999874e+00 -8.440646e+00 # Hw SPCE
	+ 37 11 4 0.424 -8.526982e+00 -4.297979e+00 -6.176220e+00 # Hw SPCE
	+ 38 11 5 -0.848 -7.537868e+00 -4.165680e+00 -6.111798e+00 # Ow SPCE
	+ 39 11 4 0.424 -7.085871e+00 -5.055569e+00 -6.050195e+00 # Hw SPCE
	+ 40 12 4 0.424 8.427566e+00 7.160070e-01 6.569724e+00 # Hw SPCE
	+ 41 12 5 -0.848 8.439309e+00 1.196295e+00 5.692692e+00 # Ow SPCE
	+ 42 12 4 0.424 7.516173e+00 1.211319e+00 5.308512e+00 # Hw SPCE
	+ 43 13 4 0.424 -3.785276e+00 -1.638671e+00 -3.561604e+00 # Hw SPCE
	+ 44 13 5 -0.848 -3.399960e+00 -7.240770e-01 -3.438920e+00 # Ow SPCE
	+ 45 13 4 0.424 -3.664918e+00 -3.682290e-01 -2.542723e+00 # Hw SPCE
	+ 46 14 4 0.424 -1.043341e+01 2.601009e+00 -7.636972e+00 # Hw SPCE
	+ 47 14 5 -0.848 -1.136501e+01 2.928636e+00 -7.794359e+00 # Ow SPCE
	+ 48 14 4 0.424 -1.139997e+01 3.917164e+00 -7.647428e+00 # Hw SPCE
	+ 49 15 4 0.424 -6.877412e+00 -1.140072e+01 2.378483e+00 # Hw SPCE
	+ 50 15 5 -0.848 -7.363560e+00 -1.127259e+01 1.514051e+00 # Ow SPCE
	+ 51 15 4 0.424 -8.344398e+00 -1.140034e+01 1.661142e+00 # Hw SPCE
	+ 52 16 4 0.424 3.956148e+00 2.840660e+00 -2.628402e+00 # Hw SPCE
	+ 53 16 5 -0.848 4.700006e+00 3.090628e+00 -2.008571e+00 # Ow SPCE
	+ 54 16 4 0.424 5.243595e+00 2.278707e+00 -1.795749e+00 # Hw SPCE
	+ 55 17 4 0.424 5.905299e+00 -7.872566e+00 8.980543e+00 # Hw SPCE
	+ 56 17 5 -0.848 4.936171e+00 -7.657431e+00 9.100990e+00 # Ow SPCE
	+ 57 17 4 0.424 4.419272e+00 -8.504775e+00 9.222740e+00 # Hw SPCE
	+ 58 18 4 0.424 6.222901e+00 -1.140314e+01 -2.310517e+00 # Hw SPCE
	+ 59 18 5 -0.848 5.493728e+00 -1.129660e+01 -2.986501e+00 # Ow SPCE
	+ 60 18 4 0.424 5.874246e+00 -1.139679e+01 -3.905830e+00 # Hw SPCE
	+ 61 19 4 0.424 4.409590e-01 7.065852e+00 -5.536294e+00 # Hw SPCE
	+ 62 19 5 -0.848 -3.575400e-02 7.944662e+00 -5.515374e+00 # Ow SPCE
	+ 63 19 4 0.424 -1.022098e+00 7.787707e+00 -5.465470e+00 # Hw SPCE
	+ 64 20 4 0.424 -5.984553e+00 9.279095e+00 1.138582e+01 # Hw SPCE
	+ 65 20 5 -0.848 -6.586176e+00 1.007775e+01 1.140024e+01 # Ow SPCE
	+ 66 20 4 0.424 -6.034799e+00 1.091113e+01 1.136213e+01 # Hw SPCE
	+ 67 21 4 0.424 1.137245e+01 7.027285e+00 9.894704e+00 # Hw SPCE
	+ 68 21 5 -0.848 1.140000e+01 7.562012e+00 9.050129e+00 # Ow SPCE
	+ 69 21 4 0.424 1.048560e+01 7.912471e+00 8.847533e+00 # Hw SPCE
	+ 70 22 4 0.424 6.177000e-02 1.767744e+00 3.537182e+00 # Hw SPCE
	+ 71 22 5 -0.848 9.529140e-01 2.209436e+00 3.433401e+00 # Ow SPCE
	+ 72 22 4 0.424 8.272530e-01 3.197996e+00 3.349992e+00 # Hw SPCE
	+ 73 23 4 0.424 8.854737e+00 8.003738e+00 1.136392e+01 # Hw SPCE
	+ 74 23 5 -0.848 8.267720e+00 7.194968e+00 1.139999e+01 # Ow SPCE
	+ 75 23 4 0.424 8.832037e+00 6.370983e+00 1.134905e+01 # Hw SPCE
	+ 76 24 4 0.424 7.431856e+00 -5.290613e+00 6.215836e+00 # Hw SPCE
	+ 77 24 5 -0.848 7.331472e+00 -5.849216e+00 7.039174e+00 # Ow SPCE
	+ 78 24 4 0.424 7.638603e+00 -5.327744e+00 7.835251e+00 # Hw SPCE
	+ 79 25 4 0.424 9.992723e+00 3.605153e+00 1.139817e+01 # Hw SPCE
	+ 80 25 5 -0.848 1.098926e+01 3.688201e+00 1.139540e+01 # Ow SPCE
	+ 81 25 4 0.424 1.139974e+01 2.776340e+00 1.140000e+01 # Hw SPCE
	+ 82 26 4 0.424 -8.889052e+00 -1.063913e+01 1.140004e+01 # Hw SPCE
	+ 83 26 5 -0.848 -8.240368e+00 -1.140015e+01 1.139274e+01 # Ow SPCE
	+ 84 26 4 0.424 -7.306907e+00 -1.104224e+01 1.136931e+01 # Hw SPCE
	+ 85 27 4 0.424 8.475438e+00 1.138906e+01 -4.130437e+00 # Hw SPCE
	+ 86 27 5 -0.848 7.757234e+00 1.125096e+01 -3.448446e+00 # Ow SPCE
	+ 87 27 4 0.424 6.863235e+00 1.140000e+01 -3.871001e+00 # Hw SPCE
	+ 88 28 4 0.424 -1.010427e+01 7.065100e+00 1.132354e+01 # Hw SPCE
	+ 89 28 5 -0.848 -9.288843e+00 7.638679e+00 1.140154e+01 # Ow SPCE
	+ 90 28 4 0.424 -8.740272e+00 7.553024e+00 1.056984e+01 # Hw SPCE
	+ 91 29 4 0.424 -1.044971e+01 -6.130452e+00 1.965488e+00 # Hw SPCE
	+ 92 29 5 -0.848 -1.139402e+01 -6.415827e+00 2.129313e+00 # Ow SPCE
	+ 93 29 4 0.424 -1.139900e+01 -7.256128e+00 2.671410e+00 # Hw SPCE
	+ 94 30 4 0.424 -9.792514e+00 9.080049e+00 -3.850390e-01 # Hw SPCE
	+ 95 30 5 -0.848 -8.896442e+00 8.799253e+00 -7.288540e-01 # Ow SPCE
	+ 96 30 4 0.424 -8.209183e+00 9.473048e+00 -4.574250e-01 # Hw SPCE
	+ 97 31 4 0.424 -7.930411e+00 -5.472057e+00 1.130763e+01 # Hw SPCE
	+ 98 31 5 -0.848 -8.645761e+00 -4.821339e+00 1.105299e+01 # Ow SPCE
	+ 99 31 4 0.424 -8.410363e+00 -3.914017e+00 1.140135e+01 # Hw SPCE
	+ 100 32 4 0.424 -1.140004e+01 3.469141e+00 6.948075e+00 # Hw SPCE
	+ 101 32 5 -0.848 -1.131046e+01 4.306397e+00 6.408651e+00 # Ow SPCE
	+ 102 32 4 0.424 -1.139947e+01 4.087930e+00 5.436875e+00 # Hw SPCE
	+ 103 33 4 0.424 -1.835461e+00 -7.365099e+00 1.134671e+01 # Hw SPCE
	+ 104 33 5 -0.848 -1.403474e+00 -8.265403e+00 1.140000e+01 # Ow SPCE
	+ 105 33 4 0.424 -6.826310e-01 -8.330593e+00 1.070998e+01 # Hw SPCE
	+ 106 34 4 0.424 -9.969108e+00 -1.140005e+01 8.706677e+00 # Hw SPCE
	+ 107 34 5 -0.848 -1.076744e+01 -1.082994e+01 8.900727e+00 # Ow SPCE
	+ 108 34 4 0.424 -1.061538e+01 -9.909660e+00 8.540230e+00 # Hw SPCE
	+ 109 35 4 0.424 -1.073783e+01 4.370983e+00 -3.633376e+00 # Hw SPCE
	+ 110 35 5 -0.848 -1.091880e+01 4.656350e+00 -4.574552e+00 # Ow SPCE
	+ 111 35 4 0.424 -1.140067e+01 5.532587e+00 -4.570364e+00 # Hw SPCE
	+ 112 36 4 0.424 -2.426875e+00 -6.893129e+00 -8.196088e+00 # Hw SPCE
	+ 113 36 5 -0.848 -2.634168e+00 -7.858350e+00 -8.355394e+00 # Ow SPCE
	+ 114 36 4 0.424 -1.880150e+00 -8.282880e+00 -8.856624e+00 # Hw SPCE
	+ 115 37 4 0.424 -6.021579e+00 8.738924e+00 5.399308e+00 # Hw SPCE
	+ 116 37 5 -0.848 -6.535587e+00 8.622981e+00 4.549395e+00 # Ow SPCE
	+ 117 37 4 0.424 -6.087642e+00 9.134998e+00 3.816467e+00 # Hw SPCE
	+ 118 38 4 0.424 -1.093569e+00 1.545692e+00 9.309955e+00 # Hw SPCE
	+ 119 38 5 -0.848 -1.498400e-01 1.635396e+00 9.628276e+00 # Ow SPCE
	+ 120 38 4 0.424 1.786130e-01 2.561111e+00 9.440739e+00 # Hw SPCE
	+ 121 39 4 0.424 9.379801e+00 -3.460700e-02 -9.118196e+00 # Hw SPCE
	+ 122 39 5 -0.848 8.544616e+00 -5.201480e-01 -8.859903e+00 # Ow SPCE
	+ 123 39 4 0.424 8.783842e+00 -1.402230e+00 -8.454067e+00 # Hw SPCE
	+ 124 40 4 0.424 -8.136961e+00 -8.070417e+00 9.822524e+00 # Hw SPCE
	+ 125 40 5 -0.848 -7.629293e+00 -8.811068e+00 9.382399e+00 # Ow SPCE
	+ 126 40 4 0.424 -6.835794e+00 -8.433555e+00 8.905069e+00 # Hw SPCE
	+ 127 41 4 0.424 7.541824e+00 6.967358e+00 -7.627130e+00 # Hw SPCE
	+ 128 41 5 -0.848 7.201139e+00 7.868778e+00 -7.894293e+00 # Ow SPCE
	+ 129 41 4 0.424 6.217090e+00 7.917349e+00 -7.723159e+00 # Hw SPCE
	+ 130 42 4 0.424 9.044392e+00 -6.928070e+00 1.140006e+01 # Hw SPCE
	+ 131 42 5 -0.848 8.954161e+00 -6.225041e+00 1.069465e+01 # Ow SPCE
	+ 132 42 4 0.424 9.854901e+00 -5.843362e+00 1.048731e+01 # Hw SPCE
	+ 133 43 4 0.424 1.139960e+01 -1.119204e+01 7.640450e-01 # Hw SPCE
	+ 134 43 5 -0.848 1.083085e+01 -1.138823e+01 -3.472200e-02 # Ow SPCE
	+ 135 43 4 0.424 1.140202e+01 -1.140154e+01 -8.554390e-01 # Hw SPCE
	+ 136 44 4 0.424 5.838993e+00 -7.151510e-01 9.858680e+00 # Hw SPCE
	+ 137 44 5 -0.848 5.932365e+00 -4.177760e-01 1.080886e+01 # Ow SPCE
	+ 138 44 4 0.424 5.392963e+00 -1.017193e+00 1.140025e+01 # Hw SPCE
	+ 139 45 4 0.424 -1.897080e-01 -1.658825e+00 8.684929e+00 # Hw SPCE
	+ 140 45 5 -0.848 -1.101139e+00 -2.062331e+00 8.765406e+00 # Ow SPCE
	+ 141 45 4 0.424 -1.374545e+00 -2.446673e+00 7.883630e+00 # Hw SPCE
	+ 142 46 4 0.424 -6.553310e-01 8.633973e+00 5.830132e+00 # Hw SPCE
	+ 143 46 5 -0.848 -3.361050e-01 8.916813e+00 4.925645e+00 # Ow SPCE
	+ 144 46 4 0.424 5.545650e-01 9.363356e+00 5.011121e+00 # Hw SPCE
	+ 145 47 4 0.424 -5.331987e+00 8.437686e+00 -2.738106e+00 # Hw SPCE
	+ 146 47 5 -0.848 -6.323656e+00 8.448089e+00 -2.609715e+00 # Ow SPCE
	+ 147 47 4 0.424 -6.769533e+00 8.674077e+00 -3.475812e+00 # Hw SPCE
	+ 148 48 4 0.424 9.679864e+00 -6.320336e+00 3.586639e+00 # Hw SPCE
	+ 149 48 5 -0.848 1.024171e+01 -7.142598e+00 3.496020e+00 # Ow SPCE
	+ 150 48 4 0.424 1.120828e+01 -6.894754e+00 3.561765e+00 # Hw SPCE
	+ 151 49 4 0.424 3.187712e+00 -1.140794e+01 -9.219528e+00 # Hw SPCE
	+ 152 49 5 -0.848 2.407614e+00 -1.078349e+01 -9.258395e+00 # Ow SPCE
	+ 153 49 4 0.424 2.737408e+00 -9.842266e+00 -9.331378e+00 # Hw SPCE
	+ 154 50 4 0.424 -5.701344e+00 8.170379e+00 5.494360e-01 # Hw SPCE
	+ 155 50 5 -0.848 -6.141477e+00 7.316110e+00 2.728370e-01 # Ow SPCE
	+ 156 50 4 0.424 -5.495530e+00 6.763741e+00 -2.540800e-01 # Hw SPCE
	+ 157 51 4 0.424 -1.140000e+01 -7.491060e-01 1.577757e+00 # Hw SPCE
	+ 158 51 5 -0.848 -1.082023e+01 -1.549544e+00 1.729959e+00 # Ow SPCE
	+ 159 51 4 0.424 -1.133725e+01 -2.245752e+00 2.227941e+00 # Hw SPCE
	+ 160 52 4 0.424 -5.138007e+00 5.149180e+00 1.062095e+01 # Hw SPCE
	+ 161 52 5 -0.848 -5.497299e+00 6.025267e+00 1.094248e+01 # Ow SPCE
	+ 162 52 4 0.424 -4.769593e+00 6.536240e+00 1.140003e+01 # Hw SPCE
	+ 163 53 4 0.424 7.221521e+00 7.400730e-01 -3.897556e+00 # Hw SPCE
	+ 164 53 5 -0.848 7.569166e+00 -1.869460e-01 -3.756916e+00 # Ow SPCE
	+ 165 53 4 0.424 6.937273e+00 -6.946180e-01 -3.171271e+00 # Hw SPCE
	+ 166 54 4 0.424 3.048699e+00 -6.143359e+00 -4.894062e+00 # Hw SPCE
	+ 167 54 5 -0.848 2.884479e+00 -7.126441e+00 -4.812933e+00 # Ow SPCE
	+ 168 54 4 0.424 2.254685e+00 -7.419645e+00 -5.532231e+00 # Hw SPCE
	+ 169 55 4 0.424 5.631310e+00 -9.037500e-01 6.409880e+00 # Hw SPCE
	+ 170 55 5 -0.848 6.233697e+00 -1.462187e+00 6.980211e+00 # Ow SPCE
	+ 171 55 4 0.424 6.296294e+00 -2.383487e+00 6.596429e+00 # Hw SPCE
	+ 172 56 4 0.424 -3.388815e+00 3.677982e+00 4.557827e+00 # Hw SPCE
	+ 173 56 5 -0.848 -2.403859e+00 3.722302e+00 4.390800e+00 # Ow SPCE
	+ 174 56 4 0.424 -2.213784e+00 4.421542e+00 3.701646e+00 # Hw SPCE
	+ 175 57 4 0.424 -1.442755e+00 1.061616e+01 8.006541e+00 # Hw SPCE
	+ 176 57 5 -0.848 -8.392000e-01 1.140049e+01 7.863202e+00 # Ow SPCE
	+ 177 57 4 0.424 4.928000e-02 1.108146e+01 7.533312e+00 # Hw SPCE
	+ 178 58 4 0.424 -1.140002e+01 1.140179e+01 1.140013e+01 # Hw SPCE
	+ 179 58 5 -0.848 -1.138237e+01 1.058534e+01 1.082298e+01 # Ow SPCE
	+ 180 58 4 0.424 -1.140116e+01 9.768805e+00 1.139997e+01 # Hw SPCE
	+ 181 59 4 0.424 -2.483874e+00 7.551938e+00 -1.252236e+00 # Hw SPCE
	+ 182 59 5 -0.848 -2.285754e+00 7.935871e+00 -2.154092e+00 # Ow SPCE
	+ 183 59 4 0.424 -1.347816e+00 7.707319e+00 -2.414928e+00 # Hw SPCE
	+ 184 60 4 0.424 2.028538e+00 1.548664e+00 -3.287700e-01 # Hw SPCE
	+ 185 60 5 -0.848 1.305269e+00 2.024997e+00 1.712200e-01 # Ow SPCE
	+ 186 60 4 0.424 5.324080e-01 1.405743e+00 3.098180e-01 # Hw SPCE
	+ 187 61 4 0.424 -9.601350e-01 -1.831208e+00 -1.327822e+00 # Hw SPCE
	+ 188 61 5 -0.848 -1.119750e-01 -2.332515e+00 -1.499040e+00 # Ow SPCE
	+ 189 61 4 0.424 -2.416410e-01 -3.296331e+00 -1.266138e+00 # Hw SPCE
	+ 190 62 4 0.424 8.089591e+00 -9.110140e+00 7.142597e+00 # Hw SPCE
	+ 191 62 5 -0.848 8.520063e+00 -8.538622e+00 6.443983e+00 # Ow SPCE
	+ 192 62 4 0.424 9.436243e+00 -8.887208e+00 6.246239e+00 # Hw SPCE
	+ 193 63 4 0.424 1.139061e+01 -1.306737e+00 1.631315e+00 # Hw SPCE
	+ 194 63 5 -0.848 1.114905e+01 -3.412280e-01 1.534142e+00 # Ow SPCE
	+ 195 63 4 0.424 1.140006e+01 -2.529400e-02 6.191680e-01 # Hw SPCE
	+ 196 64 4 0.424 -1.824169e+00 3.100835e+00 -8.410452e+00 # Hw SPCE
	+ 197 64 5 -0.848 -2.612831e+00 3.711064e+00 -8.485500e+00 # Ow SPCE
	+ 198 64 4 0.424 -3.455371e+00 3.176400e+00 -8.420226e+00 # Hw SPCE
	+ 199 65 4 0.424 1.140007e+01 7.550668e+00 -1.138553e+01 # Hw SPCE
	+ 200 65 5 -0.848 1.065880e+01 6.879618e+00 -1.140020e+01 # Ow SPCE
	+ 201 65 4 0.424 9.778926e+00 7.354437e+00 -1.138103e+01 # Hw SPCE
	+ 202 66 4 0.424 8.228480e+00 -3.320177e+00 -3.855768e+00 # Hw SPCE
	+ 203 66 5 -0.848 8.725417e+00 -3.349721e+00 -4.723052e+00 # Ow SPCE
	+ 204 66 4 0.424 8.279530e+00 -2.745506e+00 -5.383437e+00 # Hw SPCE
	+ 205 67 4 0.424 -1.770667e+00 1.132973e+01 2.926343e+00 # Hw SPCE
	+ 206 67 5 -0.848 -9.580970e-01 1.139092e+01 2.346701e+00 # Ow SPCE
	+ 207 67 4 0.424 -1.392090e-01 1.139998e+01 2.920583e+00 # Hw SPCE
	+ 208 68 4 0.424 -4.503805e+00 -1.139997e+01 4.213056e+00 # Hw SPCE
	+ 209 68 5 -0.848 -3.983565e+00 -1.136048e+01 3.359950e+00 # Ow SPCE
	+ 210 68 4 0.424 -3.414919e+00 -1.053792e+01 3.354090e+00 # Hw SPCE
	+ 211 69 4 0.424 6.364691e+00 -5.022219e+00 -8.957436e+00 # Hw SPCE
	+ 212 69 5 -0.848 6.483643e+00 -4.082172e+00 -8.637809e+00 # Ow SPCE
	+ 213 69 4 0.424 7.338878e+00 -4.010327e+00 -8.124574e+00 # Hw SPCE
	+ 214 70 4 0.424 7.059803e+00 -5.049623e+00 2.651677e+00 # Hw SPCE
	+ 215 70 5 -0.848 6.988882e+00 -5.984469e+00 2.303778e+00 # Ow SPCE
	+ 216 70 4 0.424 6.464860e+00 -6.541144e+00 2.948381e+00 # Hw SPCE
	+ 217 71 4 0.424 1.131177e+01 1.036545e+01 -3.419863e+00 # Hw SPCE
	+ 218 71 5 -0.848 1.133777e+01 9.502089e+00 -2.915947e+00 # Ow SPCE
	+ 219 71 4 0.424 1.040465e+01 9.174596e+00 -2.767455e+00 # Hw SPCE
	+ 220 72 4 0.424 -4.805406e+00 1.138840e+01 8.641315e+00 # Hw SPCE
	+ 221 72 5 -0.848 -5.182174e+00 1.054729e+01 8.253272e+00 # Ow SPCE
	+ 222 72 4 0.424 -4.602736e+00 9.773453e+00 8.509059e+00 # Hw SPCE
	+ 223 73 4 0.424 -1.079993e+01 -3.783594e+00 -7.499000e-01 # Hw SPCE
	+ 224 73 5 -0.848 -1.140142e+01 -4.573984e+00 -8.661030e-01 # Ow SPCE
	+ 225 73 4 0.424 -1.085075e+01 -5.407080e+00 -9.182360e-01 # Hw SPCE
	+ 226 74 4 0.424 -6.649010e+00 -1.140047e+01 8.229457e+00 # Hw SPCE
	+ 227 74 5 -0.848 -5.705346e+00 -1.117279e+01 7.989331e+00 # Ow SPCE
	+ 228 74 4 0.424 -5.544632e+00 -1.139032e+01 7.026598e+00 # Hw SPCE
	+ 229 75 4 0.424 9.678257e+00 4.875727e+00 -7.870866e+00 # Hw SPCE
	+ 230 75 5 -0.848 1.001287e+01 4.643019e+00 -8.784037e+00 # Ow SPCE
	+ 231 75 4 0.424 9.368373e+00 4.979063e+00 -9.470841e+00 # Hw SPCE
	+ 232 76 4 0.424 8.788120e-01 1.654461e+00 -1.140044e+01 # Hw SPCE
	+ 233 76 5 -0.848 1.697418e+00 2.179753e+00 -1.116816e+01 # Ow SPCE
	+ 234 76 4 0.424 2.511246e+00 1.632717e+00 -1.136421e+01 # Hw SPCE
	+ 235 77 4 0.424 -3.033060e+00 9.815938e+00 1.140009e+01 # Hw SPCE
	+ 236 77 5 -0.848 -2.897724e+00 1.062371e+01 1.082633e+01 # Ow SPCE
	+ 237 77 4 0.424 -2.637573e+00 1.140030e+01 1.140011e+01 # Hw SPCE
	+ 238 78 4 0.424 3.773557e+00 1.140164e+01 8.798690e+00 # Hw SPCE
	+ 239 78 5 -0.848 3.251970e+00 1.059946e+01 8.508095e+00 # Ow SPCE
	+ 240 78 4 0.424 3.881206e+00 9.852082e+00 8.294801e+00 # Hw SPCE
	+ 241 79 4 0.424 7.969414e+00 -3.272685e+00 9.995851e+00 # Hw SPCE
	+ 242 79 5 -0.848 8.398883e+00 -2.654855e+00 1.065452e+01 # Ow SPCE
	+ 243 79 4 0.424 8.798578e+00 -3.188081e+00 1.140011e+01 # Hw SPCE
	+ 244 80 4 0.424 8.236074e+00 7.821640e-01 -9.059350e-01 # Hw SPCE
	+ 245 80 5 -0.848 9.151815e+00 1.180425e+00 -9.589120e-01 # Ow SPCE
	+ 246 80 4 0.424 9.400979e+00 1.316892e+00 -1.917710e+00 # Hw SPCE
	+ 247 81 4 0.424 1.076768e+00 5.684773e+00 -2.734853e+00 # Hw SPCE
	+ 248 81 5 -0.848 1.704366e+00 5.268883e+00 -3.392999e+00 # Ow SPCE
	+ 249 81 4 0.424 2.597919e+00 5.713122e+00 -3.328083e+00 # Hw SPCE
	+ 250 82 4 0.424 1.755930e-01 4.683701e+00 7.320726e+00 # Hw SPCE
	+ 251 82 5 -0.848 -2.302230e-01 3.933730e+00 6.798370e+00 # Ow SPCE
	+ 252 82 4 0.424 4.829320e-01 3.280421e+00 6.544214e+00 # Hw SPCE
	+ 253 83 4 0.424 -9.711768e+00 -8.042729e+00 -1.888843e+00 # Hw SPCE
	+ 254 83 5 -0.848 -8.948199e+00 -7.685960e+00 -1.350625e+00 # Ow SPCE
	+ 255 83 4 0.424 -9.009575e+00 -8.032452e+00 -4.145820e-01 # Hw SPCE
	+ 256 84 4 0.424 4.938623e+00 7.470588e+00 -1.138761e+01 # Hw SPCE
	+ 257 84 5 -0.848 5.408273e+00 8.008271e+00 -1.068738e+01 # Ow SPCE
	+ 258 84 4 0.424 6.396697e+00 7.892475e+00 -1.078540e+01 # Hw SPCE
	+ 259 85 4 0.424 -7.941033e+00 -5.477841e+00 8.211884e+00 # Hw SPCE
	+ 260 85 5 -0.848 -8.276468e+00 -5.667973e+00 7.289207e+00 # Ow SPCE
	+ 261 85 4 0.424 -8.543023e+00 -6.629516e+00 7.223007e+00 # Hw SPCE
	+ 262 86 4 0.424 9.033252e+00 2.755915e+00 1.591145e+00 # Hw SPCE
	+ 263 86 5 -0.848 8.986708e+00 2.397040e+00 2.523370e+00 # Ow SPCE
	+ 264 86 4 0.424 8.885147e+00 1.402673e+00 2.493048e+00 # Hw SPCE
	+ 265 87 4 0.424 4.404930e+00 3.253009e+00 4.676864e+00 # Hw SPCE
	+ 266 87 5 -0.848 3.546264e+00 3.180041e+00 5.184179e+00 # Ow SPCE
	+ 267 87 4 0.424 3.449782e+00 2.252191e+00 5.544436e+00 # Hw SPCE
	+ 268 88 4 0.424 2.704263e+00 5.689750e+00 1.140048e+01 # Hw SPCE
	+ 269 88 5 -0.848 2.654727e+00 4.691308e+00 1.137482e+01 # Ow SPCE
	+ 270 88 4 0.424 1.697448e+00 4.406211e+00 1.132647e+01 # Hw SPCE
	+ 271 89 4 0.424 5.834010e+00 -3.268051e+00 -1.770165e+00 # Hw SPCE
	+ 272 89 5 -0.848 6.448419e+00 -3.851997e+00 -1.239593e+00 # Ow SPCE
	+ 273 89 4 0.424 6.011934e+00 -4.094936e+00 -3.733020e-01 # Hw SPCE
	+ 274 90 4 0.424 -8.436374e+00 7.595550e+00 2.368976e+00 # Hw SPCE
	+ 275 90 5 -0.848 -8.618555e+00 6.749734e+00 1.867574e+00 # Ow SPCE
	+ 276 90 4 0.424 -8.113656e+00 5.996746e+00 2.289576e+00 # Hw SPCE
	+ 277 91 4 0.424 3.317446e+00 -1.402942e+00 2.466180e-01 # Hw SPCE
	+ 278 91 5 -0.848 3.512411e+00 -2.380238e+00 3.295620e-01 # Ow SPCE
	+ 279 91 4 0.424 2.782581e+00 -2.904163e+00 -1.095840e-01 # Hw SPCE
	+ 280 92 4 0.424 -3.181448e+00 1.020643e+01 5.453709e+00 # Hw SPCE
	+ 281 92 5 -0.848 -3.335934e+00 1.118991e+01 5.548027e+00 # Ow SPCE
	+ 282 92 4 0.424 -4.289026e+00 1.140001e+01 5.330140e+00 # Hw SPCE
	+ 283 93 4 0.424 2.357820e-01 -2.148788e+00 1.766820e+00 # Hw SPCE
	+ 284 93 5 -0.848 9.540900e-01 -1.991182e+00 2.444458e+00 # Ow SPCE
	+ 285 93 4 0.424 9.994000e-01 -2.770425e+00 3.069541e+00 # Hw SPCE
	+ 286 94 4 0.424 1.120789e+01 9.268080e-01 -6.870299e+00 # Hw SPCE
	+ 287 94 5 -0.848 1.137477e+01 1.602168e+00 -7.588659e+00 # Ow SPCE
	+ 288 94 4 0.424 1.140110e+01 2.517242e+00 -7.186233e+00 # Hw SPCE
	+ 289 95 4 0.424 -1.139998e+01 6.892753e+00 -1.733307e+00 # Hw SPCE
	+ 290 95 5 -0.848 -1.121135e+01 6.477054e+00 -8.435790e-01 # Ow SPCE
	+ 291 95 4 0.424 -1.139998e+01 5.495980e+00 -8.873450e-01 # Hw SPCE
	+ 292 96 4 0.424 3.984696e+00 1.138896e+01 4.734418e+00 # Hw SPCE
	+ 293 96 5 -0.848 3.537950e+00 1.096218e+01 5.520727e+00 # Ow SPCE
	+ 294 96 4 0.424 2.653145e+00 1.140020e+01 5.679655e+00 # Hw SPCE
	+ 295 97 4 0.424 -9.856433e+00 1.103770e-01 1.139997e+01 # Hw SPCE
	+ 296 97 5 -0.848 -1.044037e+01 9.221720e-01 1.140001e+01 # Ow SPCE
	+ 297 97 4 0.424 -1.140038e+01 6.422050e-01 1.140014e+01 # Hw SPCE
	+ 298 98 4 0.424 -3.884970e+00 9.581260e+00 -5.637345e+00 # Hw SPCE
	+ 299 98 5 -0.848 -4.060753e+00 1.056057e+01 -5.537071e+00 # Ow SPCE
	+ 300 98 4 0.424 -5.047429e+00 1.072113e+01 -5.510774e+00 # Hw SPCE
	+ 301 99 4 0.424 6.216658e+00 -7.974026e+00 -3.836298e+00 # Hw SPCE
	+ 302 99 5 -0.848 5.892713e+00 -8.468739e+00 -4.642721e+00 # Ow SPCE
	+ 303 99 4 0.424 6.676586e+00 -8.779742e+00 -5.180141e+00 # Hw SPCE
	+ 304 100 4 0.424 6.273168e+00 -1.678923e+00 2.079324e+00 # Hw SPCE
	+ 305 100 5 -0.848 6.683762e+00 -9.441100e-01 1.539451e+00 # Ow SPCE
	+ 306 100 4 0.424 6.340673e+00 -9.881520e-01 6.011820e-01 # Hw SPCE
	+ 307 101 4 0.424 -1.134663e+01 1.109637e+01 5.795641e+00 # Hw SPCE
	+ 308 101 5 -0.848 -1.140057e+01 1.044757e+01 6.554687e+00 # Ow SPCE
	+ 309 101 4 0.424 -1.140001e+01 1.094721e+01 7.420919e+00 # Hw SPCE
	+ 310 102 4 0.424 -1.014584e+01 1.140009e+01 -8.885003e+00 # Hw SPCE
	+ 311 102 5 -0.848 -9.346108e+00 1.082810e+01 -8.702624e+00 # Ow SPCE
	+ 312 102 4 0.424 -8.526320e+00 1.140014e+01 -8.675753e+00 # Hw SPCE
	+ 313 103 4 0.424 8.393626e+00 9.906200e+00 -6.634910e-01 # Hw SPCE
	+ 314 103 5 -0.848 7.809261e+00 1.041570e+01 -3.188200e-02 # Ow SPCE
	+ 315 103 4 0.424 7.879853e+00 1.139377e+01 -2.278270e-01 # Hw SPCE
	+ 316 104 4 0.424 -3.647905e+00 -7.204522e+00 8.475976e+00 # Hw SPCE
	+ 317 104 5 -0.848 -3.024924e+00 -7.986658e+00 8.463411e+00 # Ow SPCE
	+ 318 104 4 0.424 -3.430339e+00 -8.743958e+00 8.975403e+00 # Hw SPCE
	+ 319 105 4 0.424 -1.465327e+00 -1.140197e+01 -4.722356e+00 # Hw SPCE
	+ 320 105 5 -0.848 -2.341552e+00 -1.093999e+01 -4.585199e+00 # Ow SPCE
	+ 321 105 4 0.424 -2.857121e+00 -1.140924e+01 -3.868260e+00 # Hw SPCE
	+ 322 106 4 0.424 -3.008994e+00 4.661429e+00 -1.859431e+00 # Hw SPCE
	+ 323 106 5 -0.848 -3.717754e+00 3.956086e+00 -1.871642e+00 # Ow SPCE
	+ 324 106 4 0.424 -3.332011e+00 3.090397e+00 -1.552605e+00 # Hw SPCE
	+ 325 107 4 0.424 -7.441500e-02 -8.433031e+00 9.506510e-01 # Hw SPCE
	+ 326 107 5 -0.848 -8.546880e-01 -7.831456e+00 7.795310e-01 # Ow SPCE
	+ 327 107 4 0.424 -1.617048e+00 -8.368796e+00 4.188770e-01 # Hw SPCE
	+ 328 108 4 0.424 -1.048840e+01 -8.132424e+00 5.503808e+00 # Hw SPCE
	+ 329 108 5 -0.848 -1.140021e+01 -7.875402e+00 5.824032e+00 # Ow SPCE
	+ 330 108 4 0.424 -1.134968e+01 -7.592731e+00 6.781916e+00 # Hw SPCE
	+ 331 109 4 0.424 3.792479e+00 8.557585e+00 3.745073e+00 # Hw SPCE
	+ 332 109 5 -0.848 3.100153e+00 8.987755e+00 3.165730e+00 # Ow SPCE
	+ 333 109 4 0.424 3.549606e+00 9.506708e+00 2.438626e+00 # Hw SPCE
	+ 334 110 4 0.424 -4.849530e-01 -1.065311e+01 -1.005431e+01 # Hw SPCE
	+ 335 110 5 -0.848 -2.680630e-01 -1.140224e+01 -1.068022e+01 # Ow SPCE
	+ 336 110 4 0.424 3.334450e-01 -1.106713e+01 -1.140540e+01 # Hw SPCE
	+ 337 111 4 0.424 1.010443e+01 1.140009e+01 -6.712529e+00 # Hw SPCE
	+ 338 111 5 -0.848 1.108152e+01 1.138839e+01 -6.500022e+00 # Ow SPCE
	+ 339 111 4 0.424 1.140011e+01 1.044190e+01 -6.448459e+00 # Hw SPCE
	+ 340 112 4 0.424 -1.138796e+01 7.707107e+00 8.385374e+00 # Hw SPCE
	+ 341 112 5 -0.848 -1.140040e+01 6.715968e+00 8.517616e+00 # Ow SPCE
	+ 342 112 4 0.424 -1.047119e+01 6.356540e+00 8.431651e+00 # Hw SPCE
	+ 343 113 4 0.424 -2.159535e+00 -4.409762e+00 2.504818e+00 # Hw SPCE
	+ 344 113 5 -0.848 -1.392233e+00 -4.957612e+00 2.171491e+00 # Ow SPCE
	+ 345 113 4 0.424 -9.375120e-01 -5.399598e+00 2.944716e+00 # Hw SPCE
	+ 346 114 4 0.424 7.146249e+00 4.439356e+00 4.953770e+00 # Hw SPCE
	+ 347 114 5 -0.848 8.126562e+00 4.592177e+00 4.828745e+00 # Ow SPCE
	+ 348 114 4 0.424 8.267537e+00 5.318872e+00 4.156406e+00 # Hw SPCE
	+ 349 115 4 0.424 4.467015e+00 1.035660e+01 -3.622430e-01 # Hw SPCE
	+ 350 115 5 -0.848 4.792130e+00 1.128461e+01 -5.441690e-01 # Ow SPCE
	+ 351 115 4 0.424 4.944198e+00 1.139802e+01 -1.526010e+00 # Hw SPCE
	+ 352 116 4 0.424 7.529716e+00 7.105960e-01 -1.140024e+01 # Hw SPCE
	+ 353 116 5 -0.848 8.162824e+00 1.484660e+00 -1.140086e+01 # Ow SPCE
	+ 354 116 4 0.424 7.841186e+00 2.178849e+00 -1.075693e+01 # Hw SPCE
	+ 355 117 4 0.424 -1.952921e+00 -7.484117e+00 -4.888144e+00 # Hw SPCE
	+ 356 117 5 -0.848 -1.381223e+00 -8.191617e+00 -5.303601e+00 # Ow SPCE
	+ 357 117 4 0.424 -6.418390e-01 -8.434102e+00 -4.675500e+00 # Hw SPCE
	+ 358 118 4 0.424 -1.140029e+01 1.140033e+01 2.269412e+00 # Hw SPCE
	+ 359 118 5 -0.848 -1.139985e+01 1.082277e+01 1.453061e+00 # Ow SPCE
	+ 360 118 4 0.424 -1.139708e+01 1.139993e+01 6.364350e-01 # Hw SPCE
	+ 361 119 4 0.424 -6.635545e+00 1.139461e+01 -2.139949e+00 # Hw SPCE
	+ 362 119 5 -0.848 -5.798468e+00 1.140073e+01 -2.687000e+00 # Ow SPCE
	+ 363 119 4 0.424 -5.003945e+00 1.136252e+01 -2.080969e+00 # Hw SPCE
	+ 364 120 4 0.424 -7.686730e-01 1.140008e+01 -7.199619e+00 # Hw SPCE
	+ 365 120 5 -0.848 -8.449850e-01 1.042341e+01 -6.998910e+00 # Ow SPCE
	+ 366 120 4 0.424 -5.917600e-01 9.895721e+00 -7.809728e+00 # Hw SPCE
	+ 367 121 4 0.424 1.140001e+01 2.225868e+00 -1.136294e+01 # Hw SPCE
	+ 368 121 5 -0.848 1.080961e+01 3.032837e+00 -1.137799e+01 # Ow SPCE
	+ 369 121 4 0.424 1.137376e+01 3.858216e+00 -1.140003e+01 # Hw SPCE
	+ 370 122 4 0.424 -7.088110e+00 -1.114087e+01 -8.577976e+00 # Hw SPCE
	+ 371 122 5 -0.848 -6.351790e+00 -1.066555e+01 -9.059538e+00 # Ow SPCE
	+ 372 122 4 0.424 -6.672026e+00 -9.764466e+00 -9.351928e+00 # Hw SPCE
	+ 373 123 4 0.424 2.964767e+00 -6.881170e-01 8.778067e+00 # Hw SPCE
	+ 374 123 5 -0.848 3.329717e+00 1.976220e-01 8.491224e+00 # Ow SPCE
	+ 375 123 4 0.424 2.580880e+00 7.800610e-01 8.174985e+00 # Hw SPCE
	+ 376 124 4 0.424 3.885719e+00 5.288583e+00 8.672340e+00 # Hw SPCE
	+ 377 124 5 -0.848 3.013506e+00 4.899688e+00 8.375685e+00 # Ow SPCE
	+ 378 124 4 0.424 3.122310e+00 3.918036e+00 8.219094e+00 # Hw SPCE
	+ 379 125 4 0.424 -9.520000e+00 6.383276e+00 4.935255e+00 # Hw SPCE
	+ 380 125 5 -0.848 -9.154714e+00 6.968442e+00 5.659235e+00 # Ow SPCE
	+ 381 125 4 0.424 -9.797185e+00 7.712552e+00 5.842349e+00 # Hw SPCE
	+ 382 126 4 0.424 -3.330122e+00 8.381273e+00 2.907519e+00 # Hw SPCE
	+ 383 126 5 -0.848 -2.830684e+00 7.518590e+00 2.827896e+00 # Ow SPCE
	+ 384 126 4 0.424 -3.057422e+00 7.081277e+00 1.957639e+00 # Hw SPCE
	+ 385 127 4 0.424 4.676970e-01 -8.488069e+00 7.378499e+00 # Hw SPCE
	+ 386 127 5 -0.848 1.286254e+00 -8.500938e+00 7.952781e+00 # Ow SPCE
	+ 387 127 4 0.424 2.015353e+00 -7.982855e+00 7.505563e+00 # Hw SPCE
	+ 388 128 4 0.424 1.136362e+01 3.159152e+00 -5.093140e-01 # Hw SPCE
	+ 389 128 5 -0.848 1.140006e+01 4.123091e+00 -7.729280e-01 # Ow SPCE
	+ 390 128 4 0.424 1.054755e+01 4.573594e+00 -5.078670e-01 # Hw SPCE
	+ 391 129 4 0.424 -4.357929e+00 -2.871212e+00 -1.129448e+01 # Hw SPCE
	+ 392 129 5 -0.848 -5.260442e+00 -2.453755e+00 -1.140031e+01 # Ow SPCE
	+ 393 129 4 0.424 -5.967288e+00 -3.140997e+00 -1.123277e+01 # Hw SPCE
	+ 394 130 4 0.424 -4.757992e+00 1.140020e+01 2.367035e+00 # Hw SPCE
	+ 395 130 5 -0.848 -4.878017e+00 1.088828e+01 1.516428e+00 # Ow SPCE
	+ 396 130 4 0.424 -5.477741e+00 1.140000e+01 9.012290e-01 # Hw SPCE
	+ 397 131 4 0.424 -8.041038e+00 1.140037e+01 -5.253733e+00 # Hw SPCE
	+ 398 131 5 -0.848 -8.799116e+00 1.082547e+01 -5.561649e+00 # Ow SPCE
	+ 399 131 4 0.424 -9.590946e+00 1.140032e+01 -5.767941e+00 # Hw SPCE
	+ 400 132 4 0.424 -6.120714e+00 4.159311e+00 -1.140011e+01 # Hw SPCE
	+ 401 132 5 -0.848 -6.923943e+00 4.412485e+00 -1.086092e+01 # Ow SPCE
	+ 402 132 4 0.424 -7.511903e+00 5.014424e+00 -1.140127e+01 # Hw SPCE
	+ 403 133 4 0.424 1.039040e+01 3.302924e+00 -4.473184e+00 # Hw SPCE
	+ 404 133 5 -0.848 1.122687e+01 3.432903e+00 -3.940817e+00 # Ow SPCE
	+ 405 133 4 0.424 1.140002e+01 4.411035e+00 -3.825589e+00 # Hw SPCE
	+ 406 134 4 0.424 -1.125356e+01 -6.348650e+00 -3.826049e+00 # Hw SPCE
	+ 407 134 5 -0.848 -1.140018e+01 -5.368710e+00 -3.961034e+00 # Ow SPCE
	+ 408 134 4 0.424 -1.110824e+01 -5.111799e+00 -4.882319e+00 # Hw SPCE
	+ 409 135 4 0.424 2.756743e+00 -9.514881e+00 -4.607770e-01 # Hw SPCE
	+ 410 135 5 -0.848 3.016599e+00 -8.892250e+00 2.773320e-01 # Ow SPCE
	+ 411 135 4 0.424 2.787894e+00 -9.306063e+00 1.158498e+00 # Hw SPCE
	+ 412 136 4 0.424 2.798874e+00 1.140004e+01 -4.823952e+00 # Hw SPCE
	+ 413 136 5 -0.848 2.279425e+00 1.135507e+01 -5.677269e+00 # Ow SPCE
	+ 414 136 4 0.424 2.021216e+00 1.040656e+01 -5.860717e+00 # Hw SPCE
	+ 415 137 4 0.424 -8.402027e+00 -3.135750e+00 9.324380e-01 # Hw SPCE
	+ 416 137 5 -0.848 -8.434858e+00 -3.360240e+00 1.906361e+00 # Ow SPCE
	+ 417 137 4 0.424 -7.869177e+00 -2.712687e+00 2.416929e+00 # Hw SPCE
	+ 418 138 4 0.424 4.900490e-01 -5.002430e+00 8.600425e+00 # Hw SPCE
	+ 419 138 5 -0.848 -1.060480e-01 -5.805301e+00 8.592297e+00 # Ow SPCE
	+ 420 138 4 0.424 -1.061719e+00 -5.510880e+00 8.589437e+00 # Hw SPCE
	+ 421 139 4 0.424 -2.328769e+00 -1.140060e+01 6.279228e+00 # Hw SPCE
	+ 422 139 5 -0.848 -2.436069e+00 -1.055328e+01 6.799353e+00 # Ow SPCE
	+ 423 139 4 0.424 -2.006025e+00 -9.799990e+00 6.301740e+00 # Hw SPCE
	+ 424 140 4 0.424 -1.508283e+00 7.219372e+00 -8.808187e+00 # Hw SPCE
	+ 425 140 5 -0.848 -8.822710e-01 6.473412e+00 -8.580915e+00 # Ow SPCE
	+ 426 140 4 0.424 -5.910710e-01 6.015118e+00 -9.420659e+00 # Hw SPCE
	+ 427 141 4 0.424 1.140002e+01 -1.140005e+01 1.116636e+01 # Hw SPCE
	+ 428 141 5 -0.848 1.049865e+01 -1.103583e+01 1.140062e+01 # Ow SPCE
	+ 429 141 4 0.424 9.816760e+00 -1.140033e+01 1.076646e+01 # Hw SPCE
	+ 430 142 4 0.424 1.496307e+00 5.163961e+00 -1.140010e+01 # Hw SPCE
	+ 431 142 5 -0.848 2.335858e+00 5.700717e+00 -1.131616e+01 # Ow SPCE
	+ 432 142 4 0.424 3.122683e+00 5.084812e+00 -1.127657e+01 # Hw SPCE
	+ 433 143 4 0.424 -1.096410e+01 -9.970348e+00 1.358630e+00 # Hw SPCE
	+ 434 143 5 -0.848 -1.091566e+01 -1.042029e+01 4.668870e-01 # Ow SPCE
	+ 435 143 4 0.424 -1.140034e+01 -9.868372e+00 -2.116930e-01 # Hw SPCE
	+ 436 144 4 0.424 -8.721050e+00 9.288666e+00 -1.120050e+01 # Hw SPCE
	+ 437 144 5 -0.848 -8.383119e+00 8.350478e+00 -1.112563e+01 # Ow SPCE
	+ 438 144 4 0.424 -7.422077e+00 8.319449e+00 -1.140028e+01 # Hw SPCE
	+ 439 145 4 0.424 -3.173660e-01 -7.973446e+00 -1.139868e+01 # Hw SPCE
	+ 440 145 5 -0.848 5.760640e-01 -7.524244e+00 -1.139940e+01 # Ow SPCE
	+ 441 145 4 0.424 1.297370e+00 -8.216860e+00 -1.140067e+01 # Hw SPCE
	+ 442 146 4 0.424 -7.327533e+00 1.408437e+00 -7.704785e+00 # Hw SPCE
	+ 443 146 5 -0.848 -7.408420e+00 2.154631e+00 -8.365582e+00 # Ow SPCE
	+ 444 146 4 0.424 -6.498386e+00 2.507894e+00 -8.582473e+00 # Hw SPCE
	+ 445 147 4 0.424 4.309441e+00 -7.191998e+00 5.399431e+00 # Hw SPCE
	+ 446 147 5 -0.848 4.866255e+00 -7.634946e+00 6.102108e+00 # Ow SPCE
	+ 447 147 4 0.424 5.658668e+00 -8.069842e+00 5.674387e+00 # Hw SPCE
	+ 448 148 4 0.424 4.147055e+00 -3.618714e+00 3.362691e+00 # Hw SPCE
	+ 449 148 5 -0.848 4.680517e+00 -3.436159e+00 4.188580e+00 # Ow SPCE
	+ 450 148 4 0.424 4.760295e+00 -4.275579e+00 4.726176e+00 # Hw SPCE
	+ 451 149 4 0.424 -2.538151e+00 -1.140087e+01 -7.999485e+00 # Hw SPCE
	+ 452 149 5 -0.848 -3.503830e+00 -1.118644e+01 -8.146067e+00 # Ow SPCE
	+ 453 149 4 0.424 -4.022100e+00 -1.139994e+01 -7.317928e+00 # Hw SPCE
	+ 454 150 4 0.424 -8.432119e+00 1.036793e+01 6.130631e+00 # Hw SPCE
	+ 455 150 5 -0.848 -8.146641e+00 1.131530e+01 5.985779e+00 # Ow SPCE
	+ 456 150 4 0.424 -7.168098e+00 1.140092e+01 6.173194e+00 # Hw SPCE
	+ 457 151 4 0.424 1.011370e+01 8.276075e+00 -8.486590e+00 # Hw SPCE
	+ 458 151 5 -0.848 1.111215e+01 8.230449e+00 -8.454992e+00 # Ow SPCE
	+ 459 151 4 0.424 1.140051e+01 7.274610e+00 -8.398205e+00 # Hw SPCE
	+ 460 152 4 0.424 -9.754944e+00 -1.102217e+01 -7.209974e+00 # Hw SPCE
	+ 461 152 5 -0.848 -1.003818e+01 -1.140530e+01 -8.089172e+00 # Ow SPCE
	+ 462 152 4 0.424 -1.063791e+01 -1.075665e+01 -8.557744e+00 # Hw SPCE
	+ 463 153 4 0.424 -8.391031e+00 -1.139801e+01 5.099481e+00 # Hw SPCE
	+ 464 153 5 -0.848 -8.487482e+00 -1.040415e+01 5.153835e+00 # Ow SPCE
	+ 465 153 4 0.424 -8.301433e+00 -1.010185e+01 6.088714e+00 # Hw SPCE
	+ 466 154 4 0.424 -8.327358e+00 1.140001e+01 1.838832e+00 # Hw SPCE
	+ 467 154 5 -0.848 -8.044216e+00 1.115609e+01 2.766372e+00 # Ow SPCE
	+ 468 154 4 0.424 -8.681087e+00 1.048352e+01 3.143264e+00 # Hw SPCE
	+ 469 155 4 0.424 -1.036577e+01 -2.397850e-01 7.689962e+00 # Hw SPCE
	+ 470 155 5 -0.848 -1.087597e+01 -2.374900e-02 8.522443e+00 # Ow SPCE
	+ 471 155 4 0.424 -1.139668e+01 8.188560e-01 8.385040e+00 # Hw SPCE
	+ 472 156 4 0.424 -4.114567e+00 6.196179e+00 -7.731318e+00 # Hw SPCE
	+ 473 156 5 -0.848 -4.953877e+00 5.658620e+00 -7.650154e+00 # Ow SPCE
	+ 474 156 4 0.424 -5.342861e+00 5.508665e+00 -8.559112e+00 # Hw SPCE
	+ 475 157 4 0.424 -6.331206e+00 -1.105387e+01 -4.232885e+00 # Hw SPCE
	+ 476 157 5 -0.848 -7.111558e+00 -1.140208e+01 -4.752306e+00 # Ow SPCE
	+ 477 157 4 0.424 -7.674284e+00 -1.063578e+01 -5.062322e+00 # Hw SPCE
	+ 478 158 4 0.424 3.635489e+00 -1.140007e+01 4.467828e+00 # Hw SPCE
	+ 479 158 5 -0.848 3.282211e+00 -1.064470e+01 3.915910e+00 # Ow SPCE
	+ 480 158 4 0.424 3.851897e+00 -9.834826e+00 4.055755e+00 # Hw SPCE
	+ 481 159 4 0.424 -3.474551e+00 7.270176e+00 5.994569e+00 # Hw SPCE
	+ 482 159 5 -0.848 -3.284356e+00 6.289932e+00 6.048864e+00 # Ow SPCE
	+ 483 159 4 0.424 -2.300348e+00 6.146692e+00 6.154746e+00 # Hw SPCE
	+ 484 160 4 0.424 -1.140004e+01 2.269042e+00 -1.597882e+00 # Hw SPCE
	+ 485 160 5 -0.848 -1.100357e+01 2.527199e+00 -7.168760e-01 # Ow SPCE
	+ 486 160 4 0.424 -1.139785e+01 1.958976e+00 5.389000e-03 # Hw SPCE
	+ 487 161 4 0.424 1.300578e+00 -8.256782e+00 4.063457e+00 # Hw SPCE
	+ 488 161 5 -0.848 3.474590e-01 -7.954196e+00 4.066121e+00 # Ow SPCE
	+ 489 161 4 0.424 -2.552060e-01 -8.751314e+00 4.103497e+00 # Hw SPCE
	+ 490 162 4 0.424 -6.080730e-01 -1.140000e+01 2.739772e+00 # Hw SPCE
	+ 491 162 5 -0.848 3.503130e-01 -1.136107e+01 2.456964e+00 # Ow SPCE
	+ 492 162 4 0.424 4.050860e-01 -1.139663e+01 1.459099e+00 # Hw SPCE
	+ 493 163 4 0.424 -3.823901e+00 6.371429e+00 -1.138270e+01 # Hw SPCE
	+ 494 163 5 -0.848 -2.989535e+00 6.922369e+00 -1.140000e+01 # Ow SPCE
	+ 495 163 4 0.424 -3.227267e+00 7.890035e+00 -1.131570e+01 # Hw SPCE
	+ 496 164 4 0.424 2.164843e+00 -2.243190e-01 -3.052039e+00 # Hw SPCE
	+ 497 164 5 -0.848 3.000157e+00 -3.069450e-01 -3.595567e+00 # Ow SPCE
	+ 498 164 4 0.424 3.786709e+00 -4.024890e-01 -2.985480e+00 # Hw SPCE
	+ 499 165 4 0.424 -7.218471e+00 7.845856e+00 8.001155e+00 # Hw SPCE
	+ 500 165 5 -0.848 -6.915591e+00 6.895322e+00 8.070064e+00 # Ow SPCE
	+ 501 165 4 0.424 -5.916319e+00 6.864725e+00 8.092845e+00 # Hw SPCE
	+ 502 166 4 0.424 -1.140035e+01 -3.955556e+00 4.924624e+00 # Hw SPCE
	+ 503 166 5 -0.848 -1.128958e+01 -4.943740e+00 5.030553e+00 # Ow SPCE
	+ 504 166 4 0.424 -1.031707e+01 -5.163891e+00 5.106426e+00 # Hw SPCE
	+ 505 167 4 0.424 -8.191941e+00 -1.140000e+01 -1.135544e+01 # Hw SPCE
	+ 506 167 5 -0.848 -9.008077e+00 -1.082213e+01 -1.135515e+01 # Ow SPCE
	+ 507 167 4 0.424 -9.824321e+00 -1.139812e+01 -1.139966e+01 # Hw SPCE
	+ 508 168 4 0.424 -7.808442e+00 3.723137e+00 8.404209e+00 # Hw SPCE
	+ 509 168 5 -0.848 -8.787520e+00 3.520481e+00 8.422608e+00 # Ow SPCE
	+ 510 168 4 0.424 -8.922013e+00 2.532940e+00 8.504302e+00 # Hw SPCE
	+ 511 169 4 0.424 5.982760e+00 1.140005e+01 -1.037907e+01 # Hw SPCE
	+ 512 169 5 -0.848 5.580743e+00 1.096198e+01 -1.118311e+01 # Ow SPCE
	+ 513 169 4 0.424 4.708377e+00 1.140001e+01 -1.140014e+01 # Hw SPCE
	+ 514 170 4 0.424 -6.474995e+00 1.127651e+01 -1.125933e+01 # Hw SPCE
	+ 515 170 5 -0.848 -5.492036e+00 1.139477e+01 -1.140006e+01 # Ow SPCE
	+ 516 170 4 0.424 -5.036260e+00 1.050738e+01 -1.133077e+01 # Hw SPCE
	+ 517 171 4 0.424 7.202793e+00 -9.648065e+00 1.135822e+01 # Hw SPCE
	+ 518 171 5 -0.848 6.954346e+00 -1.051751e+01 1.093120e+01 # Ow SPCE
	+ 519 171 4 0.424 7.091583e+00 -1.045459e+01 9.942667e+00 # Hw SPCE
	+ 520 172 4 0.424 3.556149e+00 -5.244043e+00 7.632370e+00 # Hw SPCE
	+ 521 172 5 -0.848 4.244315e+00 -4.592100e+00 7.950799e+00 # Ow SPCE
	+ 522 172 4 0.424 3.790606e+00 -3.770504e+00 8.295950e+00 # Hw SPCE
	+ 523 173 4 0.424 -5.596773e+00 8.461452e+00 -9.024142e+00 # Hw SPCE
	+ 524 173 5 -0.848 -6.447932e+00 8.768931e+00 -8.598719e+00 # Ow SPCE
	+ 525 173 4 0.424 -6.323062e+00 8.828321e+00 -7.608326e+00 # Hw SPCE
	+ 526 174 4 0.424 1.479800e-02 -5.867523e+00 -6.786711e+00 # Hw SPCE
	+ 527 174 5 -0.848 -2.912490e-01 -4.915507e+00 -6.786122e+00 # Ow SPCE
	+ 528 174 4 0.424 4.769770e-01 -4.318574e+00 -6.554825e+00 # Hw SPCE
	+ 529 175 4 0.424 8.172013e+00 -1.139997e+01 5.204881e+00 # Hw SPCE
	+ 530 175 5 -0.848 7.474911e+00 -1.086352e+01 4.729199e+00 # Ow SPCE
	+ 531 175 4 0.424 6.628422e+00 -1.139285e+01 4.672057e+00 # Hw SPCE
	+ 532 176 4 0.424 -4.495969e+00 -1.040336e+01 -1.140149e+01 # Hw SPCE
	+ 533 176 5 -0.848 -4.208667e+00 -1.135207e+01 -1.126954e+01 # Ow SPCE
	+ 534 176 4 0.424 -3.209841e+00 -1.140027e+01 -1.126486e+01 # Hw SPCE
	+ 535 177 4 0.424 1.013316e+01 1.137568e+01 5.509094e+00 # Hw SPCE
	+ 536 177 5 -0.848 1.074585e+01 1.124888e+01 6.289180e+00 # Ow SPCE
	+ 537 177 4 0.424 1.139997e+01 1.052075e+01 6.084349e+00 # Hw SPCE
	+ 538 178 4 0.424 1.043073e+01 -3.188439e+00 8.282760e+00 # Hw SPCE
	+ 539 178 5 -0.848 9.945393e+00 -3.167818e+00 7.408674e+00 # Ow SPCE
	+ 540 178 4 0.424 9.264493e+00 -2.435577e+00 7.422688e+00 # Hw SPCE
	+ 541 179 4 0.424 8.446303e+00 4.790818e+00 -2.637990e+00 # Hw SPCE
	+ 542 179 5 -0.848 7.599358e+00 4.383371e+00 -2.296420e+00 # Ow SPCE
	+ 543 179 4 0.424 7.800319e+00 3.818555e+00 -1.496047e+00 # Hw SPCE
	+ 544 180 4 0.424 9.898086e+00 8.303335e+00 3.423998e+00 # Hw SPCE
	+ 545 180 5 -0.848 1.008763e+01 9.282959e+00 3.357586e+00 # Ow SPCE
	+ 546 180 4 0.424 9.456326e+00 9.701072e+00 2.704410e+00 # Hw SPCE
	+ 547 181 4 0.424 1.136040e+01 -4.746991e+00 -1.130817e+01 # Hw SPCE
	+ 548 181 5 -0.848 1.081304e+01 -5.578817e+00 -1.140014e+01 # Ow SPCE
	+ 549 181 4 0.424 1.140174e+01 -6.379321e+00 -1.128776e+01 # Hw SPCE
	+ 550 182 4 0.424 -3.456180e+00 1.048988e+01 -8.474518e+00 # Hw SPCE
	+ 551 182 5 -0.848 -3.869959e+00 1.140016e+01 -8.461040e+00 # Ow SPCE
	+ 552 182 4 0.424 -4.866069e+00 1.131331e+01 -8.446124e+00 # Hw SPCE
	+ 553 183 4 0.424 -4.764958e+00 -1.745030e+00 1.030544e+01 # Hw SPCE
	+ 554 183 5 -0.848 -4.566737e+00 -2.629203e+00 1.072846e+01 # Ow SPCE
	+ 555 183 4 0.424 -5.275988e+00 -2.843937e+00 1.139991e+01 # Hw SPCE
	+ 556 184 4 0.424 3.267922e+00 -6.502869e+00 2.207108e+00 # Hw SPCE
	+ 557 184 5 -0.848 2.347514e+00 -6.412762e+00 1.826674e+00 # Ow SPCE
	+ 558 184 4 0.424 2.115954e+00 -5.443786e+00 1.740267e+00 # Hw SPCE
	+ 559 185 4 0.424 4.960580e+00 -1.065466e+01 7.053928e+00 # Hw SPCE
	+ 560 185 5 -0.848 5.284643e+00 -1.134521e+01 7.700558e+00 # Ow SPCE
	+ 561 185 4 0.424 4.652858e+00 -1.140037e+01 8.473737e+00 # Hw SPCE
	+ 562 186 4 0.424 -1.139819e+01 -8.992285e+00 -5.727205e+00 # Hw SPCE
	+ 563 186 5 -0.848 -1.140318e+01 -8.581554e+00 -6.638947e+00 # Ow SPCE
	+ 564 186 4 0.424 -1.139583e+01 -7.585056e+00 -6.555653e+00 # Hw SPCE
	+ 565 187 4 0.424 6.213618e+00 -8.248315e+00 4.943870e-01 # Hw SPCE
	+ 566 187 5 -0.848 6.503408e+00 -8.712016e+00 -3.428730e-01 # Ow SPCE
	+ 567 187 4 0.424 5.735097e+00 -8.758280e+00 -9.812750e-01 # Hw SPCE
	+ 568 188 4 0.424 1.840657e+00 -1.130781e+01 7.017143e+00 # Hw SPCE
	+ 569 188 5 -0.848 8.730620e-01 -1.140010e+01 6.782109e+00 # Ow SPCE
	+ 570 188 4 0.424 7.660150e-01 -1.135944e+01 5.788687e+00 # Hw SPCE
	+ 571 189 4 0.424 -8.432221e+00 3.634493e+00 5.445591e+00 # Hw SPCE
	+ 572 189 5 -0.848 -8.154599e+00 2.687673e+00 5.608247e+00 # Ow SPCE
	+ 573 189 4 0.424 -8.635406e+00 2.085213e+00 4.971170e+00 # Hw SPCE
	+ 574 190 4 0.424 4.578660e-01 7.886280e-01 -5.893742e+00 # Hw SPCE
	+ 575 190 5 -0.848 2.888400e-02 5.331000e-02 -5.369070e+00 # Ow SPCE
	+ 576 190 4 0.424 4.853740e-01 -8.125020e-01 -5.573975e+00 # Hw SPCE
	+ 577 191 4 0.424 -2.086518e+00 -6.834223e+00 5.857251e+00 # Hw SPCE
	+ 578 191 5 -0.848 -2.819818e+00 -6.157720e+00 5.789319e+00 # Ow SPCE
	+ 579 191 4 0.424 -2.434780e+00 -5.238925e+00 5.876271e+00 # Hw SPCE
	+ 580 192 4 0.424 -4.463588e+00 6.056883e+00 -4.717449e+00 # Hw SPCE
	+ 581 192 5 -0.848 -5.457403e+00 6.101324e+00 -4.615686e+00 # Ow SPCE
	+ 582 192 4 0.424 -5.726117e+00 5.647204e+00 -3.766235e+00 # Hw SPCE
	+ 583 193 4 0.424 8.412149e+00 1.140009e+01 1.025201e+01 # Hw SPCE
	+ 584 193 5 -0.848 7.520769e+00 1.140001e+01 1.070526e+01 # Ow SPCE
	+ 585 193 4 0.424 7.500322e+00 1.068133e+01 1.140030e+01 # Hw SPCE
	+ 586 194 4 0.424 6.137809e+00 1.140010e+01 6.952080e+00 # Hw SPCE
	+ 587 194 5 -0.848 6.816344e+00 1.110729e+01 7.625763e+00 # Ow SPCE
	+ 588 194 4 0.424 7.726024e+00 1.140067e+01 7.331816e+00 # Hw SPCE
	+ 589 195 4 0.424 8.169591e+00 -6.177722e+00 -4.473120e-01 # Hw SPCE
	+ 590 195 5 -0.848 8.872578e+00 -6.882675e+00 -5.413840e-01 # Ow SPCE
	+ 591 195 4 0.424 9.054024e+00 -7.293765e+00 3.519700e-01 # Hw SPCE
	+ 592 196 4 0.424 4.891206e+00 6.516236e+00 -1.568636e+00 # Hw SPCE
	+ 593 196 5 -0.848 4.710887e+00 7.422615e+00 -1.186587e+00 # Ow SPCE
	+ 594 196 4 0.424 4.598250e+00 7.350231e+00 -1.955910e-01 # Hw SPCE
	+ 595 197 4 0.424 -1.140011e+01 8.651268e+00 -8.496571e+00 # Hw SPCE
	+ 596 197 5 -0.848 -1.137227e+01 7.930888e+00 -7.803550e+00 # Ow SPCE
	+ 597 197 4 0.424 -1.140048e+01 7.036897e+00 -8.250745e+00 # Hw SPCE
	+ 598 198 4 0.424 6.569637e+00 -3.701280e-01 -6.606994e+00 # Hw SPCE
	+ 599 198 5 -0.848 5.979797e+00 -1.169192e+00 -6.490436e+00 # Ow SPCE
	+ 600 198 4 0.424 5.327131e+00 -9.969260e-01 -5.752634e+00 # Hw SPCE
	+ 601 199 4 0.424 -1.449177e+00 1.140007e+01 -9.769680e-01 # Hw SPCE
	+ 602 199 5 -0.848 -2.340683e+00 1.138295e+01 -5.242820e-01 # Ow SPCE
	+ 603 199 4 0.424 -2.660062e+00 1.043804e+01 -4.526780e-01 # Hw SPCE
	+ 604 200 4 0.424 1.139979e+01 7.469702e+00 -5.389116e+00 # Hw SPCE
	+ 605 200 5 -0.848 1.048281e+01 7.074303e+00 -5.442073e+00 # Ow SPCE
	+ 606 200 4 0.424 9.809058e+00 7.806849e+00 -5.539222e+00 # Hw SPCE
	+ 607 201 4 0.424 5.651620e+00 5.130471e+00 1.140124e+01 # Hw SPCE
	+ 608 201 5 -0.848 5.710661e+00 4.139945e+00 1.127726e+01 # Ow SPCE
	+ 609 201 4 0.424 6.663714e+00 3.849523e+00 1.136296e+01 # Hw SPCE
	+ 610 202 4 0.424 -9.930000e-01 7.616503e+00 1.140113e+01 # Hw SPCE
	+ 611 202 5 -0.848 -3.726900e-02 7.329833e+00 1.133480e+01 # Ow SPCE
	+ 612 202 4 0.424 1.136770e-01 6.873224e+00 1.045803e+01 # Hw SPCE
	+ 613 203 4 0.424 -5.156720e-01 -4.615903e+00 1.140027e+01 # Hw SPCE
	+ 614 203 5 -0.848 -1.171401e+00 -3.912547e+00 1.112584e+01 # Ow SPCE
	+ 615 203 4 0.424 -2.096185e+00 -4.206618e+00 1.136729e+01 # Hw SPCE
	+ 616 204 4 0.424 -9.767353e+00 1.140006e+01 -2.334502e+00 # Hw SPCE
	+ 617 204 5 -0.848 -1.057577e+01 1.103702e+01 -2.797825e+00 # Ow SPCE
	+ 618 204 4 0.424 -1.140008e+01 1.140013e+01 -2.363468e+00 # Hw SPCE
	+ 619 205 4 0.424 -2.898715e+00 -5.657397e+00 -3.266200e-01 # Hw SPCE
	+ 620 205 5 -0.848 -3.648652e+00 -5.021214e+00 -1.453300e-01 # Ow SPCE
	+ 621 205 4 0.424 -3.369605e+00 -4.095544e+00 -4.008050e-01 # Hw SPCE
	+ 622 206 4 0.424 -6.894274e+00 -1.309307e+00 -5.225638e+00 # Hw SPCE
	+ 623 206 5 -0.848 -6.731429e+00 -5.767930e-01 -4.564650e+00 # Ow SPCE
	+ 624 206 4 0.424 -7.253747e+00 2.336670e-01 -4.829864e+00 # Hw SPCE
	+ 625 207 4 0.424 -8.752082e+00 5.063496e+00 -8.479817e+00 # Hw SPCE
	+ 626 207 5 -0.848 -8.638939e+00 6.003107e+00 -8.802816e+00 # Ow SPCE
	+ 627 207 4 0.424 -8.440922e+00 6.601005e+00 -8.026087e+00 # Hw SPCE
	+ 628 208 4 0.424 3.928343e+00 5.639396e+00 -7.062041e+00 # Hw SPCE
	+ 629 208 5 -0.848 3.302655e+00 5.919122e+00 -6.333845e+00 # Ow SPCE
	+ 630 208 4 0.424 3.598502e+00 6.797956e+00 -5.959512e+00 # Hw SPCE
	+ 631 209 4 0.424 1.726709e+00 1.139769e+01 2.755690e-01 # Hw SPCE
	+ 632 209 5 -0.848 1.480195e+00 1.090570e+01 -5.594030e-01 # Ow SPCE
	+ 633 209 4 0.424 1.834515e+00 1.139897e+01 -1.353848e+00 # Hw SPCE
	+ 634 210 4 0.424 -5.310632e+00 -6.217616e+00 -8.667559e+00 # Hw SPCE
	+ 635 210 5 -0.848 -5.555877e+00 -5.249164e+00 -8.623341e+00 # Ow SPCE
	+ 636 210 4 0.424 -4.790770e+00 -4.696181e+00 -8.953221e+00 # Hw SPCE
	+ 637 211 4 0.424 5.830125e+00 5.104574e+00 -9.773166e+00 # Hw SPCE
	+ 638 211 5 -0.848 6.535510e+00 4.913672e+00 -1.045580e+01 # Ow SPCE
	+ 639 211 4 0.424 6.105298e+00 4.586297e+00 -1.129707e+01 # Hw SPCE
	+ 640 212 4 0.424 1.138392e+01 5.798263e+00 2.704306e+00 # Hw SPCE
	+ 641 212 5 -0.848 1.125175e+01 5.006098e+00 3.300131e+00 # Ow SPCE
	+ 642 212 4 0.424 1.140028e+01 4.166976e+00 2.776856e+00 # Hw SPCE
	+ 643 213 4 0.424 8.882770e+00 -1.349445e+00 3.687128e+00 # Hw SPCE
	+ 644 213 5 -0.848 8.340428e+00 -1.719330e+00 4.441482e+00 # Ow SPCE
	+ 645 213 4 0.424 8.208705e+00 -2.701460e+00 4.307061e+00 # Hw SPCE
	+ 646 214 4 0.424 -1.140018e+01 4.730910e-01 -9.517428e+00 # Hw SPCE
	+ 647 214 5 -0.848 -1.080699e+01 -2.093340e-01 -9.944537e+00 # Ow SPCE
	+ 648 214 4 0.424 -9.854524e+00 8.765300e-02 -9.876625e+00 # Hw SPCE
	+ 649 215 4 0.424 -1.139939e+01 7.869598e+00 1.980727e+00 # Hw SPCE
	+ 650 215 5 -0.848 -1.140014e+01 7.707355e+00 2.967478e+00 # Ow SPCE
	+ 651 215 4 0.424 -1.138286e+01 8.583439e+00 3.449327e+00 # Hw SPCE
	+ 652 216 4 0.424 -1.140259e+01 -4.309870e+00 -1.140254e+01 # Hw SPCE
	+ 653 216 5 -0.848 -1.137898e+01 -3.420270e+00 -1.094641e+01 # Ow SPCE
	+ 654 216 4 0.424 -1.071096e+01 -2.830592e+00 -1.140032e+01 # Hw SPCE
	+ 655 217 4 0.424 1.140011e+01 -4.301324e+00 1.451876e+00 # Hw SPCE
	+ 656 217 5 -0.848 1.102530e+01 -5.165870e+00 1.117093e+00 # Ow SPCE
	+ 657 217 4 0.424 1.139450e+01 -5.359485e+00 2.081350e-01 # Hw SPCE
	+ 658 218 4 0.424 -1.140236e+01 -1.443439e+00 -2.755901e+00 # Hw SPCE
	+ 659 218 5 -0.848 -1.085288e+01 -1.981684e+00 -3.394937e+00 # Ow SPCE
	+ 660 218 4 0.424 -1.140190e+01 -2.205255e+00 -4.200291e+00 # Hw SPCE
	+ 661 219 4 0.424 8.988955e+00 -1.140140e+01 -6.327442e+00 # Hw SPCE
	+ 662 219 5 -0.848 8.206436e+00 -1.088525e+01 -6.675657e+00 # Ow SPCE
	+ 663 219 4 0.424 7.366010e+00 -1.140066e+01 -6.508211e+00 # Hw SPCE
	+ 664 220 4 0.424 -9.502637e+00 -5.185330e-01 -6.959670e+00 # Hw SPCE
	+ 665 220 5 -0.848 -1.000009e+01 -1.385907e+00 -6.973964e+00 # Ow SPCE
	+ 666 220 4 0.424 -1.098196e+01 -1.206081e+00 -7.033962e+00 # Hw SPCE
	+ 667 221 4 0.424 5.425145e+00 -4.016868e+00 1.140015e+01 # Hw SPCE
	+ 668 221 5 -0.848 5.873744e+00 -4.910447e+00 1.138353e+01 # Ow SPCE
	+ 669 221 4 0.424 5.183192e+00 -5.628519e+00 1.129687e+01 # Hw SPCE
	+ 670 222 4 0.424 -9.075818e+00 7.844399e+00 -5.370741e+00 # Hw SPCE
	+ 671 222 5 -0.848 -9.921690e+00 8.119924e+00 -4.914030e+00 # Ow SPCE
	+ 672 222 4 0.424 -9.715372e+00 8.418454e+00 -3.982197e+00 # Hw SPCE
	+ 673 223 4 0.424 -2.086717e+00 3.763835e+00 -5.496473e+00 # Hw SPCE
	+ 674 223 5 -0.848 -1.735812e+00 4.699934e+00 -5.472276e+00 # Ow SPCE
	+ 675 223 4 0.424 -1.392721e+00 4.903688e+00 -4.555340e+00 # Hw SPCE
	+ 676 224 4 0.424 -7.761640e-01 1.167007e+00 -2.675656e+00 # Hw SPCE
	+ 677 224 5 -0.848 -6.895410e-01 2.017111e+00 -3.195097e+00 # Ow SPCE
	+ 678 224 4 0.424 7.028800e-02 2.554942e+00 -2.829861e+00 # Hw SPCE
	+ 679 225 4 0.424 -1.140001e+01 -7.042370e-01 4.912473e+00 # Hw SPCE
	+ 680 225 5 -0.848 -1.109553e+01 1.505120e-01 4.492119e+00 # Ow SPCE
	+ 681 225 4 0.424 -1.140000e+01 9.229920e-01 5.049409e+00 # Hw SPCE
	+ 682 226 4 0.424 -1.899110e+00 1.057972e+01 -1.140001e+01 # Hw SPCE
	+ 683 226 5 -0.848 -1.350201e+00 1.078688e+01 -1.059021e+01 # Ow SPCE
	+ 684 226 4 0.424 -6.017140e-01 1.140003e+01 -1.084281e+01 # Hw SPCE
	+ 685 227 4 0.424 -6.024164e+00 -8.262907e+00 -6.593159e+00 # Hw SPCE
	+ 686 227 5 -0.848 -5.449720e+00 -8.996643e+00 -6.230330e+00 # Ow SPCE
	+ 687 227 4 0.424 -4.505205e+00 -8.676063e+00 -6.158775e+00 # Hw SPCE
	+ 688 228 4 0.424 1.043821e+01 -9.428910e-01 -4.200440e+00 # Hw SPCE
	+ 689 228 5 -0.848 1.134389e+01 -6.490310e-01 -3.894823e+00 # Ow SPCE
	+ 690 228 4 0.424 1.140113e+01 3.485960e-01 -3.933069e+00 # Hw SPCE
	+ 691 229 4 0.424 2.768117e+00 -1.023852e+01 -3.680195e+00 # Hw SPCE
	+ 692 229 5 -0.848 2.621563e+00 -1.121178e+01 -3.857122e+00 # Ow SPCE
	+ 693 229 4 0.424 1.769616e+00 -1.133338e+01 -4.366436e+00 # Hw SPCE
	+ 694 230 4 0.424 -7.869948e+00 -8.567265e+00 2.707568e+00 # Hw SPCE
	+ 695 230 5 -0.848 -8.470148e+00 -8.016170e+00 3.287269e+00 # Ow SPCE
	+ 696 230 4 0.424 -7.934288e+00 -7.601205e+00 4.022563e+00 # Hw SPCE
	+ 697 231 4 0.424 1.686921e+00 3.859878e+00 -8.682859e+00 # Hw SPCE
	+ 698 231 5 -0.848 1.327164e+00 3.240389e+00 -7.985143e+00 # Ow SPCE
	+ 699 231 4 0.424 9.872890e-01 3.772842e+00 -7.209915e+00 # Hw SPCE
	+ 700 232 4 0.424 -4.745274e+00 -1.733699e+00 4.298609e+00 # Hw SPCE
	+ 701 232 5 -0.848 -5.084655e+00 -1.941380e+00 3.381172e+00 # Ow SPCE
	+ 702 232 4 0.424 -4.324303e+00 -1.921009e+00 2.731980e+00 # Hw SPCE
	+ 703 233 4 0.424 -6.035273e+00 -2.062122e+00 -8.105313e+00 # Hw SPCE
	+ 704 233 5 -0.848 -6.405438e+00 -1.299851e+00 -8.636275e+00 # Ow SPCE
	+ 705 233 4 0.424 -5.654029e+00 -7.333060e-01 -8.974524e+00 # Hw SPCE
	+ 706 234 4 0.424 -6.109037e+00 4.030177e+00 1.234082e+00 # Hw SPCE
	+ 707 234 5 -0.848 -5.223554e+00 3.620558e+00 1.014692e+00 # Ow SPCE
	+ 708 234 4 0.424 -4.490313e+00 4.218688e+00 1.338106e+00 # Hw SPCE
	+ 709 235 4 0.424 7.699360e-01 -9.513384e+00 -7.091606e+00 # Hw SPCE
	+ 710 235 5 -0.848 3.193200e-02 -1.018633e+01 -7.041665e+00 # Ow SPCE
	+ 711 235 4 0.424 4.207620e-01 -1.110762e+01 -7.035816e+00 # Hw SPCE
	+ 712 236 4 0.424 -4.121670e-01 -1.029228e+01 -2.012273e+00 # Hw SPCE
	+ 713 236 5 -0.848 -1.819600e-01 -1.126542e+01 -2.014353e+00 # Ow SPCE
	+ 714 236 4 0.424 6.993940e-01 -1.140040e+01 -1.561591e+00 # Hw SPCE
	+ 715 237 4 0.424 3.855932e+00 1.743505e+00 1.138551e+01 # Hw SPCE
	+ 716 237 5 -0.848 3.179214e+00 1.007288e+00 1.139158e+01 # Ow SPCE
	+ 717 237 4 0.424 2.259567e+00 1.399943e+00 1.140004e+01 # Hw SPCE
	+ 718 238 4 0.424 -1.140002e+01 7.442900e+00 -1.139962e+01 # Hw SPCE
	+ 719 238 5 -0.848 -1.082266e+01 6.626408e+00 -1.140000e+01 # Ow SPCE
	+ 720 238 4 0.424 -1.140002e+01 5.809920e+00 -1.140001e+01 # Hw SPCE
	+ 721 239 4 0.424 -6.286107e+00 9.534770e-01 8.390850e+00 # Hw SPCE
	+ 722 239 5 -0.848 -6.391744e+00 2.599100e-01 7.678246e+00 # Ow SPCE
	+ 723 239 4 0.424 -7.332069e+00 2.719510e-01 7.338181e+00 # Hw SPCE
	+ 724 240 4 0.424 -8.677332e+00 -4.734693e+00 -2.873439e+00 # Hw SPCE
	+ 725 240 5 -0.848 -8.392785e+00 -3.836297e+00 -2.538899e+00 # Ow SPCE
	+ 726 240 4 0.424 -8.138924e+00 -3.257203e+00 -3.313628e+00 # Hw SPCE
	+ 727 241 4 0.424 -1.870245e+00 -2.260831e+00 -7.183360e+00 # Hw SPCE
	+ 728 241 5 -0.848 -2.032387e+00 -2.057619e+00 -8.148976e+00 # Ow SPCE
	+ 729 241 4 0.424 -2.968790e+00 -2.312208e+00 -8.390499e+00 # Hw SPCE
	+ 730 242 4 0.424 -1.140006e+01 -1.096966e+01 5.846097e+00 # Hw SPCE
	+ 731 242 5 -0.848 -1.138678e+01 -1.140080e+01 4.943907e+00 # Ow SPCE
	+ 732 242 4 0.424 -1.140015e+01 -1.069408e+01 4.236538e+00 # Hw SPCE
	+ 733 243 4 0.424 -7.688029e+00 1.496693e+00 -1.140004e+01 # Hw SPCE
	+ 734 243 5 -0.848 -7.105297e+00 6.840280e-01 -1.140003e+01 # Ow SPCE
	+ 735 243 4 0.424 -6.144872e+00 9.625650e-01 -1.140002e+01 # Hw SPCE
	+ 736 244 4 0.424 -1.090146e+01 -4.059128e+00 -7.994169e+00 # Hw SPCE
	+ 737 244 5 -0.848 -1.140255e+01 -4.923489e+00 -8.036458e+00 # Ow SPCE
	+ 738 244 4 0.424 -1.096351e+01 -5.531255e+00 -8.698170e+00 # Hw SPCE
	+ 739 245 4 0.424 7.020026e+00 4.825968e+00 -5.276971e+00 # Hw SPCE
	+ 740 245 5 -0.848 6.441676e+00 5.546392e+00 -4.894216e+00 # Ow SPCE
	+ 741 245 4 0.424 5.647688e+00 5.134225e+00 -4.447338e+00 # Hw SPCE
	+ 742 246 4 0.424 1.140047e+01 -1.938165e+00 -1.025519e+01 # Hw SPCE
	+ 743 246 5 -0.848 1.126500e+01 -1.749634e+00 -1.122787e+01 # Ow SPCE
	+ 744 246 4 0.424 1.139929e+01 -7.737750e-01 -1.140010e+01 # Hw SPCE
	+ 745 247 4 0.424 7.426056e+00 6.374272e+00 2.954300e-02 # Hw SPCE
	+ 746 247 5 -0.848 8.261898e+00 6.552142e+00 5.488980e-01 # Ow SPCE
	+ 747 247 4 0.424 8.413690e+00 5.809212e+00 1.200829e+00 # Hw SPCE
	+ 748 248 4 0.424 -8.982705e+00 1.014419e+01 9.077531e+00 # Hw SPCE
	+ 749 248 5 -0.848 -8.905075e+00 1.114117e+01 9.075464e+00 # Ow SPCE
	+ 750 248 4 0.424 -7.939233e+00 1.140028e+01 9.072276e+00 # Hw SPCE
	+ 751 249 4 0.424 -1.138663e+01 2.809990e+00 -1.139847e+01 # Hw SPCE
	+ 752 249 5 -0.848 -1.038776e+01 2.857652e+00 -1.140005e+01 # Ow SPCE
	+ 753 249 4 0.424 -1.007194e+01 3.260737e+00 -1.054111e+01 # Hw SPCE
	+ 754 250 4 0.424 -8.365611e+00 -2.248412e+00 8.674125e+00 # Hw SPCE
	+ 755 250 5 -0.848 -7.536392e+00 -2.068755e+00 9.203388e+00 # Ow SPCE
	+ 756 250 4 0.424 -7.726250e+00 -1.370487e+00 9.893588e+00 # Hw SPCE
	+ 757 251 4 0.424 -8.425153e+00 -3.332753e+00 -9.523422e+00 # Hw SPCE
	+ 758 251 5 -0.848 -8.261420e+00 -4.319256e+00 -9.525440e+00 # Ow SPCE
	+ 759 251 4 0.424 -8.613547e+00 -4.713837e+00 -1.037415e+01 # Hw SPCE
	+ 760 252 4 0.424 7.348343e+00 2.986877e+00 -7.909178e+00 # Hw SPCE
	+ 761 252 5 -0.848 8.053165e+00 2.291956e+00 -7.766660e+00 # Ow SPCE
	+ 762 252 4 0.424 8.296583e+00 2.257996e+00 -6.797333e+00 # Hw SPCE
	+ 763 253 4 0.424 1.139751e+01 -1.140063e+01 3.756773e+00 # Hw SPCE
	+ 764 253 5 -0.848 1.082583e+01 -1.062956e+01 4.037187e+00 # Ow SPCE
	+ 765 253 4 0.424 1.140022e+01 -9.823706e+00 4.180968e+00 # Hw SPCE
	+ 766 254 4 0.424 5.629920e+00 -1.085241e+01 1.864418e+00 # Hw SPCE
	+ 767 254 5 -0.848 4.921467e+00 -1.140068e+01 1.420007e+00 # Ow SPCE
	+ 768 254 4 0.424 4.996810e+00 -1.130169e+01 4.277740e-01 # Hw SPCE
	+ 769 255 4 0.424 5.919525e+00 2.583408e+00 7.445616e+00 # Hw SPCE
	+ 770 255 5 -0.848 6.081256e+00 1.850253e+00 8.106166e+00 # Ow SPCE
	+ 771 255 4 0.424 5.831901e+00 2.165579e+00 9.021803e+00 # Hw SPCE
	+ 772 256 4 0.424 -5.028929e+00 -9.446524e+00 1.050359e+00 # Hw SPCE
	+ 773 256 5 -0.848 -4.782392e+00 -8.733871e+00 3.935910e-01 # Ow SPCE
	+ 774 256 4 0.424 -5.613655e+00 -8.309743e+00 3.426400e-02 # Hw SPCE
	+ 775 257 4 0.424 -1.140000e+01 -2.298073e+00 1.049625e+01 # Hw SPCE
	+ 776 257 5 -0.848 -1.118127e+01 -2.701941e+00 1.138454e+01 # Ow SPCE
	+ 777 257 4 0.424 -1.140067e+01 -3.677470e+00 1.137026e+01 # Hw SPCE
	+ 778 258 4 0.424 -2.532475e+00 -6.262600e-02 1.139424e+01 # Hw SPCE
	+ 779 258 5 -0.848 -1.967904e+00 -8.879970e-01 1.139895e+01 # Ow SPCE
	+ 780 258 4 0.424 -1.001542e+00 -6.308130e-01 1.140000e+01 # Hw SPCE
	+ 781 259 4 0.424 1.150892e+00 -1.082578e+01 1.021031e+01 # Hw SPCE
	+ 782 259 5 -0.848 1.962657e+00 -1.139905e+01 1.032165e+01 # Ow SPCE
	+ 783 259 4 0.424 2.276482e+00 -1.135192e+01 1.126995e+01 # Hw SPCE
	+ 784 260 4 0.424 1.140034e+01 8.423999e+00 8.004400e-01 # Hw SPCE
	+ 785 260 5 -0.848 1.083226e+01 8.025579e+00 8.033500e-02 # Ow SPCE
	+ 786 260 4 0.424 1.139996e+01 7.458942e+00 -5.168640e-01 # Hw SPCE
	+ 787 261 4 0.424 1.929670e+00 7.462095e+00 6.985838e+00 # Hw SPCE
	+ 788 261 5 -0.848 1.312184e+00 7.469416e+00 7.772386e+00 # Ow SPCE
	+ 789 261 4 0.424 1.247771e+00 8.398368e+00 8.136938e+00 # Hw SPCE
	+ 790 262 4 0.424 9.976553e+00 -1.137356e+01 -3.494879e+00 # Hw SPCE
	+ 791 262 5 -0.848 9.144139e+00 -1.107069e+01 -3.030810e+00 # Ow SPCE
	+ 792 262 4 0.424 8.732975e+00 -1.031626e+01 -3.542450e+00 # Hw SPCE
	+ 793 263 4 0.424 3.851242e+00 -1.021421e+00 -1.096509e+01 # Hw SPCE
	+ 794 263 5 -0.848 4.750341e+00 -9.785640e-01 -1.140073e+01 # Ow SPCE
	+ 795 263 4 0.424 5.394001e+00 -1.551934e+00 -1.089383e+01 # Hw SPCE
	+ 796 264 4 0.424 1.031341e+01 -6.047505e+00 6.653548e+00 # Hw SPCE
	+ 797 264 5 -0.848 1.048182e+01 -6.363223e+00 7.587337e+00 # Ow SPCE
	+ 798 264 4 0.424 1.140009e+01 -6.087807e+00 7.871798e+00 # Hw SPCE
	+ 799 265 4 0.424 -4.164298e+00 -5.710069e+00 -5.868140e+00 # Hw SPCE
	+ 800 265 5 -0.848 -3.648415e+00 -4.915444e+00 -6.188198e+00 # Ow SPCE
	+ 801 265 4 0.424 -4.132594e+00 -4.078666e+00 -5.932519e+00 # Hw SPCE
	+ 802 266 4 0.424 9.007494e+00 -2.122455e+00 -2.323410e-01 # Hw SPCE
	+ 803 266 5 -0.848 9.029834e+00 -3.072276e+00 7.965400e-02 # Ow SPCE
	+ 804 266 4 0.424 8.675697e+00 -3.124822e+00 1.013370e+00 # Hw SPCE
	+ 805 267 4 0.424 8.120964e+00 -2.791767e+00 -1.105386e+01 # Hw SPCE
	+ 806 267 5 -0.848 8.553264e+00 -3.676195e+00 -1.087807e+01 # Ow SPCE
	+ 807 267 4 0.424 8.054879e+00 -4.393462e+00 -1.136504e+01 # Hw SPCE
	+ 808 268 4 0.424 -5.562743e+00 5.869351e+00 3.863256e+00 # Hw SPCE
	+ 809 268 5 -0.848 -6.122625e+00 5.278104e+00 4.443738e+00 # Ow SPCE
	+ 810 268 4 0.424 -6.292458e+00 5.733308e+00 5.317778e+00 # Hw SPCE
	+ 811 269 4 0.424 3.534410e+00 8.835198e+00 1.137972e+01 # Hw SPCE
	+ 812 269 5 -0.848 3.582573e+00 9.833986e+00 1.138981e+01 # Ow SPCE
	+ 813 269 4 0.424 4.540315e+00 1.012141e+01 1.140070e+01 # Hw SPCE
	+ 814 270 4 0.424 -5.305711e+00 2.086181e+00 1.134318e+01 # Hw SPCE
	+ 815 270 5 -0.848 -5.369971e+00 1.088274e+00 1.135035e+01 # Ow SPCE
	+ 816 270 4 0.424 -6.331041e+00 8.165080e-01 1.140024e+01 # Hw SPCE
	+ 817 271 4 0.424 6.038189e+00 -5.770162e+00 -6.070858e+00 # Hw SPCE
	+ 818 271 5 -0.848 6.475211e+00 -5.253317e+00 -5.334731e+00 # Ow SPCE
	+ 819 271 4 0.424 5.777126e+00 -4.768169e+00 -4.808131e+00 # Hw SPCE
	+ 820 272 4 0.424 -5.122930e-01 5.719225e+00 9.718700e-02 # Hw SPCE
	+ 821 272 5 -0.848 -6.100520e-01 5.148301e+00 9.123490e-01 # Ow SPCE
	+ 822 272 4 0.424 -1.030372e+00 4.276626e+00 6.603300e-01 # Hw SPCE
	+ 823 273 4 0.424 -5.234772e+00 1.297693e+00 3.268465e+00 # Hw SPCE
	+ 824 273 5 -0.848 -5.836358e+00 1.672450e+00 3.973909e+00 # Ow SPCE
	+ 825 273 4 0.424 -5.656287e+00 1.213344e+00 4.843849e+00 # Hw SPCE
	+ 826 274 4 0.424 -1.568426e+00 -9.468240e-01 4.193258e+00 # Hw SPCE
	+ 827 274 5 -0.848 -1.560530e+00 -1.437296e+00 5.064680e+00 # Ow SPCE
	+ 828 274 4 0.424 -1.627261e+00 -2.420434e+00 4.894428e+00 # Hw SPCE
	+ 829 275 4 0.424 8.634410e+00 -9.573212e+00 2.281804e+00 # Hw SPCE
	+ 830 275 5 -0.848 8.556028e+00 -1.026420e+01 1.563196e+00 # Ow SPCE
	+ 831 275 4 0.424 8.610453e+00 -1.117600e+01 1.970187e+00 # Hw SPCE
	+ 832 276 4 0.424 -3.631123e+00 -7.540236e+00 -1.117631e+01 # Hw SPCE
	+ 833 276 5 -0.848 -3.038378e+00 -6.735199e+00 -1.115245e+01 # Ow SPCE
	+ 834 276 4 0.424 -3.567583e+00 -5.924125e+00 -1.140165e+01 # Hw SPCE
	+ 835 277 4 0.424 1.172913e+00 -7.695581e+00 -2.242341e+00 # Hw SPCE
	+ 836 277 5 -0.848 2.893210e-01 -7.257017e+00 -2.078245e+00 # Ow SPCE
	+ 837 277 4 0.424 4.345650e-01 -6.362819e+00 -1.654791e+00 # Hw SPCE
	+ 838 278 4 0.424 6.235955e+00 8.467346e+00 -3.791527e+00 # Hw SPCE
	+ 839 278 5 -0.848 7.220082e+00 8.335815e+00 -3.910663e+00 # Ow SPCE
	+ 840 278 4 0.424 7.626863e+00 8.057247e+00 -3.040647e+00 # Hw SPCE
	+ 841 279 4 0.424 5.697893e+00 -8.978342e+00 -8.755668e+00 # Hw SPCE
	+ 842 279 5 -0.848 6.501960e+00 -8.856111e+00 -8.173829e+00 # Ow SPCE
	+ 843 279 4 0.424 6.710128e+00 -7.881329e+00 -8.093423e+00 # Hw SPCE
	+ 844 280 4 0.424 1.136065e+01 -2.814010e-01 7.230090e+00 # Hw SPCE
	+ 845 280 5 -0.848 1.120568e+01 -2.912270e-01 8.217961e+00 # Ow SPCE
	+ 846 280 4 0.424 1.140083e+01 6.141850e-01 8.594985e+00 # Hw SPCE
	+ 847 281 4 0.424 2.110871e+00 7.377459e+00 -8.738858e+00 # Hw SPCE
	+ 848 281 5 -0.848 2.360822e+00 8.326169e+00 -8.545275e+00 # Ow SPCE
	+ 849 281 4 0.424 3.355933e+00 8.402553e+00 -8.482676e+00 # Hw SPCE
	+ 850 282 4 0.424 1.015872e+01 -8.809223e+00 9.293764e+00 # Hw SPCE
	+ 851 282 5 -0.848 1.115186e+01 -8.836844e+00 9.407330e+00 # Ow SPCE
	+ 852 282 4 0.424 1.140029e+01 -8.405578e+00 1.027468e+01 # Hw SPCE
	+ 853 283 4 0.424 1.140075e+01 7.526355e+00 5.901511e+00 # Hw SPCE
	+ 854 283 5 -0.848 1.140157e+01 6.526552e+00 5.881685e+00 # Ow SPCE
	+ 855 283 4 0.424 1.046740e+01 6.190049e+00 6.000405e+00 # Hw SPCE
	+ 856 284 4 0.424 1.884620e+00 -6.788874e+00 1.140004e+01 # Hw SPCE
	+ 857 284 5 -0.848 2.674683e+00 -7.401900e+00 1.139988e+01 # Ow SPCE
	+ 858 284 4 0.424 2.360050e+00 -8.351113e+00 1.139938e+01 # Hw SPCE
	+ 859 285 4 0.424 -3.642366e+00 8.130750e-01 5.882850e-01 # Hw SPCE
	+ 860 285 5 -0.848 -2.813939e+00 6.932180e-01 1.135407e+00 # Ow SPCE
	+ 861 285 4 0.424 -2.590471e+00 1.552986e+00 1.594601e+00 # Hw SPCE
	+ 862 286 4 0.424 4.093830e-01 6.286704e+00 3.690050e+00 # Hw SPCE
	+ 863 286 5 -0.848 1.149061e+00 6.236827e+00 4.361159e+00 # Ow SPCE
	+ 864 286 4 0.424 2.023711e+00 6.138445e+00 3.886492e+00 # Hw SPCE
	+ 865 287 4 0.424 1.720629e+00 -5.384635e+00 4.820703e+00 # Hw SPCE
	+ 866 287 5 -0.848 9.535880e-01 -5.290294e+00 5.455328e+00 # Ow SPCE
	+ 867 287 4 0.424 8.386160e-01 -4.327123e+00 5.698397e+00 # Hw SPCE
	+ 868 288 4 0.424 -3.636419e+00 -1.140019e+01 -9.715150e-01 # Hw SPCE
	+ 869 288 5 -0.848 -2.910337e+00 -1.092353e+01 -4.759330e-01 # Ow SPCE
	+ 870 288 4 0.424 -2.725016e+00 -1.140007e+01 3.834650e-01 # Hw SPCE
	+ 871 289 4 0.424 -2.205620e+00 7.790018e+00 8.662701e+00 # Hw SPCE
	+ 872 289 5 -0.848 -2.958291e+00 7.347798e+00 9.150480e+00 # Ow SPCE
	+ 873 289 4 0.424 -2.851487e+00 6.354881e+00 9.098436e+00 # Hw SPCE
	+ 874 290 4 0.424 1.438680e-01 -4.356564e+00 -9.701085e+00 # Hw SPCE
	+ 875 290 5 -0.848 -6.047850e-01 -4.968263e+00 -9.956709e+00 # Ow SPCE
	+ 876 290 4 0.424 -1.479372e+00 -4.521124e+00 -9.769187e+00 # Hw SPCE
	+ 877 291 4 0.424 3.732925e+00 -9.842864e+00 -6.502150e+00 # Hw SPCE
	+ 878 291 5 -0.848 4.520552e+00 -1.045409e+01 -6.424356e+00 # Ow SPCE
	+ 879 291 4 0.424 4.205030e+00 -1.140264e+01 -6.398003e+00 # Hw SPCE
	+ 880 292 4 0.424 4.926629e+00 7.436802e+00 6.855392e+00 # Hw SPCE
	+ 881 292 5 -0.848 5.334082e+00 6.636175e+00 6.416099e+00 # Ow SPCE
	+ 882 292 4 0.424 4.671533e+00 6.226865e+00 5.788808e+00 # Hw SPCE
	+ 883 293 4 0.424 6.084673e+00 2.413499e+00 1.156964e+00 # Hw SPCE
	+ 884 293 5 -0.848 6.000071e+00 2.949910e+00 1.996670e+00 # Ow SPCE
	+ 885 293 4 0.424 6.164280e+00 3.915191e+00 1.793525e+00 # Hw SPCE
	+ 886 294 4 0.424 1.895718e+00 -2.162154e+00 1.139997e+01 # Hw SPCE
	+ 887 294 5 -0.848 2.717580e+00 -2.727063e+00 1.132634e+01 # Ow SPCE
	+ 888 294 4 0.424 2.455273e+00 -3.675578e+00 1.114883e+01 # Hw SPCE
	+ 889 295 4 0.424 -7.000535e+00 -4.777067e+00 4.412808e+00 # Hw SPCE
	+ 890 295 5 -0.848 -6.386744e+00 -4.652200e+00 5.192339e+00 # Ow SPCE
	+ 891 295 4 0.424 -5.440509e+00 -4.780604e+00 4.895437e+00 # Hw SPCE
	+ 892 296 4 0.424 1.085980e+01 -8.740691e+00 -2.130556e+00 # Hw SPCE
	+ 893 296 5 -0.848 1.140267e+01 -8.056322e+00 -1.643801e+00 # Ow SPCE
	+ 894 296 4 0.424 1.140083e+01 -7.200233e+00 -2.160626e+00 # Hw SPCE
	+ 895 297 4 0.424 -1.099703e+01 -5.555422e+00 8.955562e+00 # Hw SPCE
	+ 896 297 5 -0.848 -1.139998e+01 -4.736699e+00 8.546514e+00 # Ow SPCE
	+ 897 297 4 0.424 -1.067144e+01 -4.127592e+00 8.233123e+00 # Hw SPCE
	+ 898 298 4 0.424 -4.514443e+00 -2.925672e+00 7.430297e+00 # Hw SPCE
	+ 899 298 5 -0.848 -4.357989e+00 -3.814666e+00 7.860659e+00 # Ow SPCE
	+ 900 298 4 0.424 -5.230271e+00 -4.193313e+00 8.170096e+00 # Hw SPCE
	+ 901 299 4 0.424 -3.294134e+00 -1.059461e+01 1.140002e+01 # Hw SPCE
	+ 902 299 5 -0.848 -2.825076e+00 -1.140017e+01 1.103800e+01 # Ow SPCE
	+ 903 299 4 0.424 -1.858100e+00 -1.118766e+01 1.089731e+01 # Hw SPCE
	+ 904 300 4 0.424 -3.092866e+00 3.176590e+00 -1.139816e+01 # Hw SPCE
	+ 905 300 5 -0.848 -2.095951e+00 3.098135e+00 -1.140017e+01 # Ow SPCE
	+ 906 300 4 0.424 -1.689679e+00 4.011178e+00 -1.136419e+01 # Hw SPCE
	+ 907 301 4 0.424 -4.929306e+00 3.623740e+00 7.563491e+00 # Hw SPCE
	+ 908 301 5 -0.848 -4.012479e+00 3.874159e+00 7.874487e+00 # Ow SPCE
	+ 909 301 4 0.424 -3.758192e+00 3.304017e+00 8.655688e+00 # Hw SPCE
	+ 910 302 4 0.424 -2.186452e+00 -4.888133e+00 -3.402951e+00 # Hw SPCE
	+ 911 302 5 -0.848 -1.390597e+00 -4.675400e+00 -3.969837e+00 # Ow SPCE
	+ 912 302 4 0.424 -1.450680e+00 -3.728928e+00 -4.286981e+00 # Hw SPCE
	+ 913 303 4 0.424 -1.140043e+01 1.709336e+00 -4.861838e+00 # Hw SPCE
	+ 914 303 5 -0.848 -1.107195e+01 7.711970e-01 -4.752318e+00 # Ow SPCE
	+ 915 303 4 0.424 -1.016176e+01 7.829340e-01 -4.338297e+00 # Hw SPCE
	+ 916 304 4 0.424 1.125986e+01 2.065216e+00 5.155103e+00 # Hw SPCE
	+ 917 304 5 -0.848 1.140001e+01 1.578312e+00 4.292963e+00 # Ow SPCE
	+ 918 304 4 0.424 1.108143e+01 6.351170e-01 4.387246e+00 # Hw SPCE
	+ 919 305 4 0.424 6.066614e+00 1.136649e+01 2.574538e+00 # Hw SPCE
	+ 920 305 5 -0.848 6.995637e+00 1.140040e+01 2.943005e+00 # Ow SPCE
	+ 921 305 4 0.424 6.959972e+00 1.135766e+01 3.941454e+00 # Hw SPCE
	+ 922 306 4 0.424 3.909456e+00 -6.688062e+00 -7.974803e+00 # Hw SPCE
	+ 923 306 5 -0.848 3.073247e+00 -7.003434e+00 -8.423461e+00 # Ow SPCE
	+ 924 306 4 0.424 2.439722e+00 -6.236376e+00 -8.524790e+00 # Hw SPCE
	+ 925 307 4 0.424 -4.775411e+00 -8.721726e+00 5.892338e+00 # Hw SPCE
	+ 926 307 5 -0.848 -5.741238e+00 -8.537035e+00 6.074186e+00 # Ow SPCE
	+ 927 307 4 0.424 -5.874192e+00 -7.554301e+00 6.202865e+00 # Hw SPCE
	+ 928 308 4 0.424 -1.480925e+00 4.418149e+00 1.111324e+01 # Hw SPCE
	+ 929 308 5 -0.848 -2.407955e+00 4.176859e+00 1.140028e+01 # Ow SPCE
	+ 930 308 4 0.424 -2.513631e+00 3.182585e+00 1.138440e+01 # Hw SPCE
	+ 931 309 4 0.424 -1.044466e+01 -1.137105e+01 -4.149966e+00 # Hw SPCE
	+ 932 309 5 -0.848 -1.096636e+01 -1.139996e+01 -3.297326e+00 # Ow SPCE
	+ 933 309 4 0.424 -1.139999e+01 -1.051242e+01 -3.141627e+00 # Hw SPCE
	+ 934 310 4 0.424 -6.389794e+00 -1.085883e+00 6.701600e-02 # Hw SPCE
	+ 935 310 5 -0.848 -5.607235e+00 -1.589394e+00 -2.991500e-01 # Ow SPCE
	+ 936 310 4 0.424 -5.905348e+00 -2.494733e+00 -6.016240e-01 # Hw SPCE
	+ 937 311 4 0.424 -3.159340e+00 2.389650e-01 7.461382e+00 # Hw SPCE
	+ 938 311 5 -0.848 -3.234747e+00 8.904100e-01 6.706442e+00 # Ow SPCE
	+ 939 311 4 0.424 -2.368532e+00 1.378528e+00 6.599612e+00 # Hw SPCE
	+ 940 312 4 0.424 1.139482e+01 -9.442728e+00 -5.312243e+00 # Hw SPCE
	+ 941 312 5 -0.848 1.115175e+01 -8.720937e+00 -5.960267e+00 # Ow SPCE
	+ 942 312 4 0.424 1.139552e+01 -9.008593e+00 -6.886458e+00 # Hw SPCE
	+ 943 313 4 0.424 6.174650e+00 6.992943e+00 2.808743e+00 # Hw SPCE
	+ 944 313 5 -0.848 6.832834e+00 7.739753e+00 2.903974e+00 # Ow SPCE
	+ 945 313 4 0.424 6.639899e+00 8.443321e+00 2.220039e+00 # Hw SPCE
	+ 946 314 4 0.424 1.140035e+01 -2.484722e+00 4.875689e+00 # Hw SPCE
	+ 947 314 5 -0.848 1.116292e+01 -3.218939e+00 4.239645e+00 # Ow SPCE
	+ 948 314 4 0.424 1.140012e+01 -4.101436e+00 4.645772e+00 # Hw SPCE
	+ 949 315 4 0.424 3.211904e+00 4.324139e+00 1.452984e+00 # Hw SPCE
	+ 950 315 5 -0.848 2.799830e+00 5.086476e+00 9.539470e-01 # Ow SPCE
	+ 951 315 4 0.424 2.815622e+00 4.890411e+00 -2.651700e-02 # Hw SPCE
	+ 952 316 4 0.424 -7.360787e+00 2.458617e+00 -2.408130e+00 # Hw SPCE
	+ 953 316 5 -0.848 -6.614038e+00 2.632898e+00 -1.766263e+00 # Ow SPCE
	+ 954 316 4 0.424 -6.196718e+00 1.764998e+00 -1.496832e+00 # Hw SPCE
	+ 955 317 4 0.424 -8.394813e+00 3.383817e+00 -5.580328e+00 # Hw SPCE
	+ 956 317 5 -0.848 -7.961041e+00 4.113859e+00 -5.052236e+00 # Ow SPCE
	+ 957 317 4 0.424 -8.091475e+00 4.987294e+00 -5.521382e+00 # Hw SPCE
	+ 958 318 4 0.424 -8.796007e+00 -7.872097e+00 -4.740442e+00 # Hw SPCE
	+ 959 318 5 -0.848 -8.093430e+00 -7.293954e+00 -4.325549e+00 # Ow SPCE
	+ 960 318 4 0.424 -7.372347e+00 -7.869992e+00 -3.940557e+00 # Hw SPCE
	+ 961 319 4 0.424 1.140028e+01 -1.108841e+01 6.945506e+00 # Hw SPCE
	+ 962 319 5 -0.848 1.102698e+01 -1.139598e+01 7.820748e+00 # Ow SPCE
	+ 963 319 4 0.424 1.002808e+01 -1.140017e+01 7.774062e+00 # Hw SPCE
	+ 964 320 4 0.424 1.745404e+00 9.589401e+00 -1.130383e+01 # Hw SPCE
	+ 965 320 5 -0.848 1.490523e+00 8.627265e+00 -1.140042e+01 # Ow SPCE
	+ 966 320 4 0.424 5.024900e-01 8.530517e+00 -1.128029e+01 # Hw SPCE
	+ 967 321 4 0.424 8.082847e+00 5.814842e+00 7.781364e+00 # Hw SPCE
	+ 968 321 5 -0.848 7.868433e+00 5.307750e+00 8.616160e+00 # Ow SPCE
	+ 969 321 4 0.424 6.882333e+00 5.149199e+00 8.665848e+00 # Hw SPCE
	+ 970 322 4 0.424 -2.320110e-01 1.139986e+01 -4.036936e+00 # Hw SPCE
	+ 971 322 5 -0.848 -1.229680e+00 1.139481e+01 -3.968893e+00 # Ow SPCE
	+ 972 322 4 0.424 -1.553606e+00 1.045204e+01 -3.889838e+00 # Hw SPCE
	+ 973 323 4 0.424 5.623391e+00 1.063828e+01 -6.494476e+00 # Hw SPCE
	+ 974 323 5 -0.848 6.186315e+00 1.100101e+01 -7.237136e+00 # Ow SPCE
	+ 975 323 4 0.424 7.151564e+00 1.094419e+01 -6.982057e+00 # Hw SPCE
	+ 976 324 4 0.424 9.138772e+00 -7.389584e+00 -4.178840e+00 # Hw SPCE
	+ 977 324 5 -0.848 9.083171e+00 -6.420942e+00 -4.420999e+00 # Ow SPCE
	+ 978 324 4 0.424 1.000493e+01 -6.058137e+00 -4.557838e+00 # Hw SPCE
	+ 979 325 4 0.424 3.396317e+00 -5.623352e+00 -1.217681e+00 # Hw SPCE
	+ 980 325 5 -0.848 4.105183e+00 -6.286477e+00 -1.458044e+00 # Ow SPCE
	+ 981 325 4 0.424 4.555627e+00 -6.000979e+00 -2.303970e+00 # Hw SPCE
	+ 982 326 4 0.424 -8.894514e+00 7.309920e-01 2.306873e+00 # Hw SPCE
	+ 983 326 5 -0.848 -8.040835e+00 9.504500e-01 1.834569e+00 # Ow SPCE
	+ 984 326 4 0.424 -8.156636e+00 1.795177e+00 1.312051e+00 # Hw SPCE
	+ 985 327 4 0.424 7.098742e+00 8.410458e+00 8.918779e+00 # Hw SPCE
	+ 986 327 5 -0.848 6.358795e+00 8.602737e+00 9.563377e+00 # Ow SPCE
	+ 987 327 4 0.424 5.813433e+00 7.775922e+00 9.701064e+00 # Hw SPCE
	+ 988 328 4 0.424 8.692864e+00 8.726987e+00 6.374569e+00 # Hw SPCE
	+ 989 328 5 -0.848 7.888832e+00 8.242615e+00 6.029726e+00 # Ow SPCE
	+ 990 328 4 0.424 7.245290e+00 8.900837e+00 5.639090e+00 # Hw SPCE
	+ 991 329 4 0.424 -3.365639e+00 -7.996369e+00 -2.145788e+00 # Hw SPCE
	+ 992 329 5 -0.848 -3.649041e+00 -8.740687e+00 -2.750498e+00 # Ow SPCE
	+ 993 329 4 0.424 -4.647324e+00 -8.797790e+00 -2.763553e+00 # Hw SPCE
	+ 994 330 4 0.424 -5.296556e+00 -5.882182e+00 -3.040915e+00 # Hw SPCE
	+ 995 330 5 -0.848 -5.730901e+00 -5.045212e+00 -3.373819e+00 # Ow SPCE
	+ 996 330 4 0.424 -5.210766e+00 -4.251549e+00 -3.058288e+00 # Hw SPCE
	+ 997 331 4 0.424 5.462015e+00 9.813850e-01 -9.243957e+00 # Hw SPCE
	+ 998 331 5 -0.848 4.604379e+00 1.268554e+00 -8.817348e+00 # Ow SPCE
	+ 999 331 4 0.424 4.479802e+00 2.252055e+00 -8.948522e+00 # Hw SPCE
	+ 1000 332 4 0.424 4.158049e+00 -7.317484e+00 -1.139066e+01 # Hw SPCE
	+ 1001 332 5 -0.848 4.786398e+00 -6.737896e+00 -1.087176e+01 # Ow SPCE
	+ 1002 332 4 0.424 5.619448e+00 -6.588960e+00 -1.140453e+01 # Hw SPCE
	+ 1003 333 4 0.424 2.515917e+00 -1.672346e+00 5.895794e+00 # Hw SPCE
	+ 1004 333 5 -0.848 1.612351e+00 -1.263241e+00 6.023073e+00 # Ow SPCE
	+ 1005 333 4 0.424 1.555098e+00 -4.124410e-01 5.500713e+00 # Hw SPCE
	+ 1006 334 4 0.424 3.095692e+00 8.849013e+00 -3.273741e+00 # Hw SPCE
	+ 1007 334 5 -0.848 2.338100e+00 8.730081e+00 -2.631938e+00 # Ow SPCE
	+ 1008 334 4 0.424 1.478302e+00 8.968962e+00 -3.083248e+00 # Hw SPCE
	+ 1009 335 4 0.424 -8.581018e+00 -7.174546e+00 -7.909811e+00 # Hw SPCE
	+ 1010 335 5 -0.848 -8.864656e+00 -8.099573e+00 -8.162543e+00 # Ow SPCE
	+ 1011 335 4 0.424 -9.390637e+00 -8.066428e+00 -9.012393e+00 # Hw SPCE
	+ 1012 336 4 0.424 9.095800e-01 -1.833840e+00 -1.139992e+01 # Hw SPCE
	+ 1013 336 5 -0.848 2.740400e-02 -1.362935e+00 -1.139630e+01 # Ow SPCE
	+ 1014 336 4 0.424 -7.106280e-01 -2.037683e+00 -1.140115e+01 # Hw SPCE
	+ 1015 337 4 0.424 -8.251860e+00 5.256080e+00 -8.609630e-01 # Hw SPCE
	+ 1016 337 5 -0.848 -8.523021e+00 5.275343e+00 -1.823304e+00 # Ow SPCE
	+ 1017 337 4 0.424 -8.444732e+00 6.208917e+00 -2.173033e+00 # Hw SPCE
	+ 1018 338 4 0.424 1.148944e+00 8.232111e+00 7.605170e-01 # Hw SPCE
	+ 1019 338 5 -0.848 5.988980e-01 8.788811e+00 1.383039e+00 # Ow SPCE
	+ 1020 338 4 0.424 -3.666810e-01 8.711073e+00 1.134817e+00 # Hw SPCE
	+ 1021 339 4 0.424 -5.033766e+00 -7.364553e+00 3.210008e+00 # Hw SPCE
	+ 1022 339 5 -0.848 -4.263302e+00 -6.856672e+00 2.824726e+00 # Ow SPCE
	+ 1023 339 4 0.424 -3.464825e+00 -7.455873e+00 2.766487e+00 # Hw SPCE
	+ 1024 340 4 0.424 1.155418e+00 1.139999e+01 1.058007e+01 # Hw SPCE
	+ 1025 340 5 -0.848 4.422110e-01 1.070461e+01 1.049184e+01 # Ow SPCE
	+ 1026 340 4 0.424 1.822790e-01 1.037664e+01 1.140006e+01 # Hw SPCE
	+ 1027 341 4 0.424 -8.279942e+00 4.683810e+00 1.131503e+01 # Hw SPCE
	+ 1028 341 5 -0.848 -7.729123e+00 3.853551e+00 1.140030e+01 # Ow SPCE
	+ 1029 341 4 0.424 -8.329347e+00 3.053721e+00 1.139868e+01 # Hw SPCE
	+ 1030 342 4 0.424 -8.623264e+00 -4.632510e-01 -2.082347e+00 # Hw SPCE
	+ 1031 342 5 -0.848 -9.066992e+00 1.686130e-01 -1.446851e+00 # Ow SPCE
	+ 1032 342 4 0.424 -9.500890e+00 -3.497370e-01 -7.099350e-01 # Hw SPCE
	+ 1033 343 4 0.424 8.681401e+00 2.422840e-01 9.805729e+00 # Hw SPCE
	+ 1034 343 5 -0.848 9.237510e+00 2.252690e-01 1.063666e+01 # Ow SPCE
	+ 1035 343 4 0.424 8.706992e+00 5.930880e-01 1.140038e+01 # Hw SPCE
	+ 1036 344 4 0.424 9.833596e+00 3.113002e+00 8.050078e+00 # Hw SPCE
	+ 1037 344 5 -0.848 1.050943e+01 3.818695e+00 7.837379e+00 # Ow SPCE
	+ 1038 344 4 0.424 1.137459e+01 3.598229e+00 8.287827e+00 # Hw SPCE
	+ 1039 345 4 0.424 -1.138660e+01 4.162298e+00 1.140015e+01 # Hw SPCE
	+ 1040 345 5 -0.848 -1.111227e+01 4.222610e+00 1.044041e+01 # Ow SPCE
	+ 1041 345 4 0.424 -1.140006e+01 3.394802e+00 9.958833e+00 # Hw SPCE
	+ 1042 346 4 0.424 3.676809e+00 -3.977725e+00 -1.048636e+01 # Hw SPCE
	+ 1043 346 5 -0.848 3.074660e+00 -3.906966e+00 -1.128160e+01 # Ow SPCE
	+ 1044 346 4 0.424 2.579872e+00 -4.767506e+00 -1.140266e+01 # Hw SPCE
	+ 1045 347 4 0.424 -8.885451e+00 -2.534166e+00 5.733442e+00 # Hw SPCE
	+ 1046 347 5 -0.848 -8.115171e+00 -2.040154e+00 5.330179e+00 # Ow SPCE
	+ 1047 347 4 0.424 -8.437057e+00 -1.172100e+00 4.952197e+00 # Hw SPCE
	+ 1048 348 4 0.424 -1.054776e+01 -7.234892e+00 1.140045e+01 # Hw SPCE
	+ 1049 348 5 -0.848 -1.140058e+01 -7.749180e+00 1.130982e+01 # Ow SPCE
	+ 1050 348 4 0.424 -1.119678e+01 -8.727107e+00 1.126371e+01 # Hw SPCE
	+ 1051 349 4 0.424 1.113714e+01 1.005097e+01 1.140001e+01 # Hw SPCE
	+ 1052 349 5 -0.848 1.139577e+01 1.040021e+01 1.049938e+01 # Ow SPCE
	+ 1053 349 4 0.424 1.140030e+01 1.140002e+01 1.051830e+01 # Hw SPCE
	+ 1054 350 4 0.424 3.381374e+00 -3.580627e+00 -6.417646e+00 # Hw SPCE
	+ 1055 350 5 -0.848 3.835026e+00 -3.617150e+00 -7.308077e+00 # Ow SPCE
	+ 1056 350 4 0.424 3.753839e+00 -2.728898e+00 -7.760202e+00 # Hw SPCE
	+ 1057 351 4 0.424 -2.777771e+00 7.882120e-01 -6.678402e+00 # Hw SPCE
	+ 1058 351 5 -0.848 -3.593969e+00 4.198190e-01 -7.123494e+00 # Ow SPCE
	+ 1059 351 4 0.424 -4.094391e+00 -1.566680e-01 -6.477553e+00 # Hw SPCE
	+ 1060 352 4 0.424 1.091414e+01 -1.140332e+01 -8.627936e+00 # Hw SPCE
	+ 1061 352 5 -0.848 1.141535e+01 -1.089123e+01 -9.325470e+00 # Ow SPCE
	+ 1062 352 4 0.424 1.142093e+01 -1.141016e+01 -1.018027e+01 # Hw SPCE
	+ 1063 353 4 0.424 -5.151426e+00 -8.238792e+00 1.137976e+01 # Hw SPCE
	+ 1064 353 5 -0.848 -5.582953e+00 -7.336929e+00 1.140043e+01 # Ow SPCE
	+ 1065 353 4 0.424 -4.914624e+00 -6.641510e+00 1.113636e+01 # Hw SPCE
	+ 1066 354 4 0.424 4.839128e+00 -1.023787e+01 -1.143273e+01 # Hw SPCE
	+ 1067 354 5 -0.848 5.822318e+00 -1.041528e+01 -1.138954e+01 # Ow SPCE
	+ 1068 354 4 0.424 5.981744e+00 -1.140184e+01 -1.135370e+01 # Hw SPCE
	+ 1069 355 4 0.424 9.124237e+00 1.140020e+01 -9.768727e+00 # Hw SPCE
	+ 1070 355 5 -0.848 8.821605e+00 1.048864e+01 -1.004704e+01 # Ow SPCE
	+ 1071 355 4 0.424 9.104277e+00 1.031730e+01 -1.099083e+01 # Hw SPCE
	+ 1072 356 4 0.424 -7.072246e+00 -1.052010e+01 -1.375268e+00 # Hw SPCE
	+ 1073 356 5 -0.848 -7.981043e+00 -1.049120e+01 -1.791506e+00 # Ow SPCE
	+ 1074 356 4 0.424 -8.395564e+00 -1.140031e+01 -1.750342e+00 # Hw SPCE
	+ 1075 357 4 0.424 1.140112e+01 -2.054210e+00 -7.141139e+00 # Hw SPCE
	+ 1076 357 5 -0.848 1.105939e+01 -2.751844e+00 -6.511437e+00 # Ow SPCE
	+ 1077 357 4 0.424 1.140164e+01 -3.649081e+00 -6.790409e+00 # Hw SPCE
	+ 1078 358 4 0.424 1.140014e+01 -3.742538e+00 -3.257671e+00 # Hw SPCE
	+ 1079 358 5 -0.848 1.085524e+01 -3.593661e+00 -2.432496e+00 # Ow SPCE
	+ 1080 358 4 0.424 1.140015e+01 -3.094471e+00 -1.758793e+00 # Hw SPCE
	+ 1081 359 4 0.424 3.256070e+00 -3.538431e+00 -3.420677e+00 # Hw SPCE
	+ 1082 359 5 -0.848 2.290526e+00 -3.598316e+00 -3.167420e+00 # Ow SPCE
	+ 1083 359 4 0.424 1.725422e+00 -3.291245e+00 -3.933164e+00 # Hw SPCE
	+ 1084 360 4 0.424 3.747342e+00 1.004462e+00 2.402045e+00 # Hw SPCE
	+ 1085 360 5 -0.848 4.366999e+00 4.753490e-01 2.981756e+00 # Ow SPCE
	+ 1086 360 4 0.424 3.893763e+00 -3.379630e-01 3.320239e+00 # Hw SPCE
	+ 1087 361 4 0.424 1.139402e+01 1.132613e+01 -4.545550e-01 # Hw SPCE
	+ 1088 361 5 -0.848 1.082029e+01 1.133961e+01 3.643770e-01 # Ow SPCE
	+ 1089 361 4 0.424 1.140030e+01 1.140025e+01 1.176730e+00 # Hw SPCE
	+
	+Bonds
	+
	+ 1 1 2 1 # HC-CT
	+ 2 1 3 1 # HC-CT
	+ 3 1 4 1 # HC-CT
	+ 4 1 5 1 # HC-CT
	+ 5 2 6 1 # F-CT
	+ 6 2 7 1 # F-CT
	+ 7 2 8 1 # F-CT
	+ 8 2 9 1 # F-CT
	+ 9 3 11 10 # Ow-Hw
	+ 10 3 12 11 # Ow-Hw
	+ 11 3 14 13 # Ow-Hw
	+ 12 3 15 14 # Ow-Hw
	+ 13 3 17 16 # Ow-Hw
	+ 14 3 18 17 # Ow-Hw
	+ 15 3 20 19 # Ow-Hw
	+ 16 3 21 20 # Ow-Hw
	+ 17 3 23 22 # Ow-Hw
	+ 18 3 24 23 # Ow-Hw
	+ 19 3 26 25 # Ow-Hw
	+ 20 3 27 26 # Ow-Hw
	+ 21 3 29 28 # Ow-Hw
	+ 22 3 30 29 # Ow-Hw
	+ 23 3 32 31 # Ow-Hw
	+ 24 3 33 32 # Ow-Hw
	+ 25 3 35 34 # Ow-Hw
	+ 26 3 36 35 # Ow-Hw
	+ 27 3 38 37 # Ow-Hw
	+ 28 3 39 38 # Ow-Hw
	+ 29 3 41 40 # Ow-Hw
	+ 30 3 42 41 # Ow-Hw
	+ 31 3 44 43 # Ow-Hw
	+ 32 3 45 44 # Ow-Hw
	+ 33 3 47 46 # Ow-Hw
	+ 34 3 48 47 # Ow-Hw
	+ 35 3 50 49 # Ow-Hw
	+ 36 3 51 50 # Ow-Hw
	+ 37 3 53 52 # Ow-Hw
	+ 38 3 54 53 # Ow-Hw
	+ 39 3 56 55 # Ow-Hw
	+ 40 3 57 56 # Ow-Hw
	+ 41 3 59 58 # Ow-Hw
	+ 42 3 60 59 # Ow-Hw
	+ 43 3 62 61 # Ow-Hw
	+ 44 3 63 62 # Ow-Hw
	+ 45 3 65 64 # Ow-Hw
	+ 46 3 66 65 # Ow-Hw
	+ 47 3 68 67 # Ow-Hw
	+ 48 3 69 68 # Ow-Hw
	+ 49 3 71 70 # Ow-Hw
	+ 50 3 72 71 # Ow-Hw
	+ 51 3 74 73 # Ow-Hw
	+ 52 3 75 74 # Ow-Hw
	+ 53 3 77 76 # Ow-Hw
	+ 54 3 78 77 # Ow-Hw
	+ 55 3 80 79 # Ow-Hw
	+ 56 3 81 80 # Ow-Hw
	+ 57 3 83 82 # Ow-Hw
	+ 58 3 84 83 # Ow-Hw
	+ 59 3 86 85 # Ow-Hw
	+ 60 3 87 86 # Ow-Hw
	+ 61 3 89 88 # Ow-Hw
	+ 62 3 90 89 # Ow-Hw
	+ 63 3 92 91 # Ow-Hw
	+ 64 3 93 92 # Ow-Hw
	+ 65 3 95 94 # Ow-Hw
	+ 66 3 96 95 # Ow-Hw
	+ 67 3 98 97 # Ow-Hw
	+ 68 3 99 98 # Ow-Hw
	+ 69 3 101 100 # Ow-Hw
	+ 70 3 102 101 # Ow-Hw
	+ 71 3 104 103 # Ow-Hw
	+ 72 3 105 104 # Ow-Hw
	+ 73 3 107 106 # Ow-Hw
	+ 74 3 108 107 # Ow-Hw
	+ 75 3 110 109 # Ow-Hw
	+ 76 3 111 110 # Ow-Hw
	+ 77 3 113 112 # Ow-Hw
	+ 78 3 114 113 # Ow-Hw
	+ 79 3 116 115 # Ow-Hw
	+ 80 3 117 116 # Ow-Hw
	+ 81 3 119 118 # Ow-Hw
	+ 82 3 120 119 # Ow-Hw
	+ 83 3 122 121 # Ow-Hw
	+ 84 3 123 122 # Ow-Hw
	+ 85 3 125 124 # Ow-Hw
	+ 86 3 126 125 # Ow-Hw
	+ 87 3 128 127 # Ow-Hw
	+ 88 3 129 128 # Ow-Hw
	+ 89 3 131 130 # Ow-Hw
	+ 90 3 132 131 # Ow-Hw
	+ 91 3 134 133 # Ow-Hw
	+ 92 3 135 134 # Ow-Hw
	+ 93 3 137 136 # Ow-Hw
	+ 94 3 138 137 # Ow-Hw
	+ 95 3 140 139 # Ow-Hw
	+ 96 3 141 140 # Ow-Hw
	+ 97 3 143 142 # Ow-Hw
	+ 98 3 144 143 # Ow-Hw
	+ 99 3 146 145 # Ow-Hw
	+ 100 3 147 146 # Ow-Hw
	+ 101 3 149 148 # Ow-Hw
	+ 102 3 150 149 # Ow-Hw
	+ 103 3 152 151 # Ow-Hw
	+ 104 3 153 152 # Ow-Hw
	+ 105 3 155 154 # Ow-Hw
	+ 106 3 156 155 # Ow-Hw
	+ 107 3 158 157 # Ow-Hw
	+ 108 3 159 158 # Ow-Hw
	+ 109 3 161 160 # Ow-Hw
	+ 110 3 162 161 # Ow-Hw
	+ 111 3 164 163 # Ow-Hw
	+ 112 3 165 164 # Ow-Hw
	+ 113 3 167 166 # Ow-Hw
	+ 114 3 168 167 # Ow-Hw
	+ 115 3 170 169 # Ow-Hw
	+ 116 3 171 170 # Ow-Hw
	+ 117 3 173 172 # Ow-Hw
	+ 118 3 174 173 # Ow-Hw
	+ 119 3 176 175 # Ow-Hw
	+ 120 3 177 176 # Ow-Hw
	+ 121 3 179 178 # Ow-Hw
	+ 122 3 180 179 # Ow-Hw
	+ 123 3 182 181 # Ow-Hw
	+ 124 3 183 182 # Ow-Hw
	+ 125 3 185 184 # Ow-Hw
	+ 126 3 186 185 # Ow-Hw
	+ 127 3 188 187 # Ow-Hw
	+ 128 3 189 188 # Ow-Hw
	+ 129 3 191 190 # Ow-Hw
	+ 130 3 192 191 # Ow-Hw
	+ 131 3 194 193 # Ow-Hw
	+ 132 3 195 194 # Ow-Hw
	+ 133 3 197 196 # Ow-Hw
	+ 134 3 198 197 # Ow-Hw
	+ 135 3 200 199 # Ow-Hw
	+ 136 3 201 200 # Ow-Hw
	+ 137 3 203 202 # Ow-Hw
	+ 138 3 204 203 # Ow-Hw
	+ 139 3 206 205 # Ow-Hw
	+ 140 3 207 206 # Ow-Hw
	+ 141 3 209 208 # Ow-Hw
	+ 142 3 210 209 # Ow-Hw
	+ 143 3 212 211 # Ow-Hw
	+ 144 3 213 212 # Ow-Hw
	+ 145 3 215 214 # Ow-Hw
	+ 146 3 216 215 # Ow-Hw
	+ 147 3 218 217 # Ow-Hw
	+ 148 3 219 218 # Ow-Hw
	+ 149 3 221 220 # Ow-Hw
	+ 150 3 222 221 # Ow-Hw
	+ 151 3 224 223 # Ow-Hw
	+ 152 3 225 224 # Ow-Hw
	+ 153 3 227 226 # Ow-Hw
	+ 154 3 228 227 # Ow-Hw
	+ 155 3 230 229 # Ow-Hw
	+ 156 3 231 230 # Ow-Hw
	+ 157 3 233 232 # Ow-Hw
	+ 158 3 234 233 # Ow-Hw
	+ 159 3 236 235 # Ow-Hw
	+ 160 3 237 236 # Ow-Hw
	+ 161 3 239 238 # Ow-Hw
	+ 162 3 240 239 # Ow-Hw
	+ 163 3 242 241 # Ow-Hw
	+ 164 3 243 242 # Ow-Hw
	+ 165 3 245 244 # Ow-Hw
	+ 166 3 246 245 # Ow-Hw
	+ 167 3 248 247 # Ow-Hw
	+ 168 3 249 248 # Ow-Hw
	+ 169 3 251 250 # Ow-Hw
	+ 170 3 252 251 # Ow-Hw
	+ 171 3 254 253 # Ow-Hw
	+ 172 3 255 254 # Ow-Hw
	+ 173 3 257 256 # Ow-Hw
	+ 174 3 258 257 # Ow-Hw
	+ 175 3 260 259 # Ow-Hw
	+ 176 3 261 260 # Ow-Hw
	+ 177 3 263 262 # Ow-Hw
	+ 178 3 264 263 # Ow-Hw
	+ 179 3 266 265 # Ow-Hw
	+ 180 3 267 266 # Ow-Hw
	+ 181 3 269 268 # Ow-Hw
	+ 182 3 270 269 # Ow-Hw
	+ 183 3 272 271 # Ow-Hw
	+ 184 3 273 272 # Ow-Hw
	+ 185 3 275 274 # Ow-Hw
	+ 186 3 276 275 # Ow-Hw
	+ 187 3 278 277 # Ow-Hw
	+ 188 3 279 278 # Ow-Hw
	+ 189 3 281 280 # Ow-Hw
	+ 190 3 282 281 # Ow-Hw
	+ 191 3 284 283 # Ow-Hw
	+ 192 3 285 284 # Ow-Hw
	+ 193 3 287 286 # Ow-Hw
	+ 194 3 288 287 # Ow-Hw
	+ 195 3 290 289 # Ow-Hw
	+ 196 3 291 290 # Ow-Hw
	+ 197 3 293 292 # Ow-Hw
	+ 198 3 294 293 # Ow-Hw
	+ 199 3 296 295 # Ow-Hw
	+ 200 3 297 296 # Ow-Hw
	+ 201 3 299 298 # Ow-Hw
	+ 202 3 300 299 # Ow-Hw
	+ 203 3 302 301 # Ow-Hw
	+ 204 3 303 302 # Ow-Hw
	+ 205 3 305 304 # Ow-Hw
	+ 206 3 306 305 # Ow-Hw
	+ 207 3 308 307 # Ow-Hw
	+ 208 3 309 308 # Ow-Hw
	+ 209 3 311 310 # Ow-Hw
	+ 210 3 312 311 # Ow-Hw
	+ 211 3 314 313 # Ow-Hw
	+ 212 3 315 314 # Ow-Hw
	+ 213 3 317 316 # Ow-Hw
	+ 214 3 318 317 # Ow-Hw
	+ 215 3 320 319 # Ow-Hw
	+ 216 3 321 320 # Ow-Hw
	+ 217 3 323 322 # Ow-Hw
	+ 218 3 324 323 # Ow-Hw
	+ 219 3 326 325 # Ow-Hw
	+ 220 3 327 326 # Ow-Hw
	+ 221 3 329 328 # Ow-Hw
	+ 222 3 330 329 # Ow-Hw
	+ 223 3 332 331 # Ow-Hw
	+ 224 3 333 332 # Ow-Hw
	+ 225 3 335 334 # Ow-Hw
	+ 226 3 336 335 # Ow-Hw
	+ 227 3 338 337 # Ow-Hw
	+ 228 3 339 338 # Ow-Hw
	+ 229 3 341 340 # Ow-Hw
	+ 230 3 342 341 # Ow-Hw
	+ 231 3 344 343 # Ow-Hw
	+ 232 3 345 344 # Ow-Hw
	+ 233 3 347 346 # Ow-Hw
	+ 234 3 348 347 # Ow-Hw
	+ 235 3 350 349 # Ow-Hw
	+ 236 3 351 350 # Ow-Hw
	+ 237 3 353 352 # Ow-Hw
	+ 238 3 354 353 # Ow-Hw
	+ 239 3 356 355 # Ow-Hw
	+ 240 3 357 356 # Ow-Hw
	+ 241 3 359 358 # Ow-Hw
	+ 242 3 360 359 # Ow-Hw
	+ 243 3 362 361 # Ow-Hw
	+ 244 3 363 362 # Ow-Hw
	+ 245 3 365 364 # Ow-Hw
	+ 246 3 366 365 # Ow-Hw
	+ 247 3 368 367 # Ow-Hw
	+ 248 3 369 368 # Ow-Hw
	+ 249 3 371 370 # Ow-Hw
	+ 250 3 372 371 # Ow-Hw
	+ 251 3 374 373 # Ow-Hw
	+ 252 3 375 374 # Ow-Hw
	+ 253 3 377 376 # Ow-Hw
	+ 254 3 378 377 # Ow-Hw
	+ 255 3 380 379 # Ow-Hw
	+ 256 3 381 380 # Ow-Hw
	+ 257 3 383 382 # Ow-Hw
	+ 258 3 384 383 # Ow-Hw
	+ 259 3 386 385 # Ow-Hw
	+ 260 3 387 386 # Ow-Hw
	+ 261 3 389 388 # Ow-Hw
	+ 262 3 390 389 # Ow-Hw
	+ 263 3 392 391 # Ow-Hw
	+ 264 3 393 392 # Ow-Hw
	+ 265 3 395 394 # Ow-Hw
	+ 266 3 396 395 # Ow-Hw
	+ 267 3 398 397 # Ow-Hw
	+ 268 3 399 398 # Ow-Hw
	+ 269 3 401 400 # Ow-Hw
	+ 270 3 402 401 # Ow-Hw
	+ 271 3 404 403 # Ow-Hw
	+ 272 3 405 404 # Ow-Hw
	+ 273 3 407 406 # Ow-Hw
	+ 274 3 408 407 # Ow-Hw
	+ 275 3 410 409 # Ow-Hw
	+ 276 3 411 410 # Ow-Hw
	+ 277 3 413 412 # Ow-Hw
	+ 278 3 414 413 # Ow-Hw
	+ 279 3 416 415 # Ow-Hw
	+ 280 3 417 416 # Ow-Hw
	+ 281 3 419 418 # Ow-Hw
	+ 282 3 420 419 # Ow-Hw
	+ 283 3 422 421 # Ow-Hw
	+ 284 3 423 422 # Ow-Hw
	+ 285 3 425 424 # Ow-Hw
	+ 286 3 426 425 # Ow-Hw
	+ 287 3 428 427 # Ow-Hw
	+ 288 3 429 428 # Ow-Hw
	+ 289 3 431 430 # Ow-Hw
	+ 290 3 432 431 # Ow-Hw
	+ 291 3 434 433 # Ow-Hw
	+ 292 3 435 434 # Ow-Hw
	+ 293 3 437 436 # Ow-Hw
	+ 294 3 438 437 # Ow-Hw
	+ 295 3 440 439 # Ow-Hw
	+ 296 3 441 440 # Ow-Hw
	+ 297 3 443 442 # Ow-Hw
	+ 298 3 444 443 # Ow-Hw
	+ 299 3 446 445 # Ow-Hw
	+ 300 3 447 446 # Ow-Hw
	+ 301 3 449 448 # Ow-Hw
	+ 302 3 450 449 # Ow-Hw
	+ 303 3 452 451 # Ow-Hw
	+ 304 3 453 452 # Ow-Hw
	+ 305 3 455 454 # Ow-Hw
	+ 306 3 456 455 # Ow-Hw
	+ 307 3 458 457 # Ow-Hw
	+ 308 3 459 458 # Ow-Hw
	+ 309 3 461 460 # Ow-Hw
	+ 310 3 462 461 # Ow-Hw
	+ 311 3 464 463 # Ow-Hw
	+ 312 3 465 464 # Ow-Hw
	+ 313 3 467 466 # Ow-Hw
	+ 314 3 468 467 # Ow-Hw
	+ 315 3 470 469 # Ow-Hw
	+ 316 3 471 470 # Ow-Hw
	+ 317 3 473 472 # Ow-Hw
	+ 318 3 474 473 # Ow-Hw
	+ 319 3 476 475 # Ow-Hw
	+ 320 3 477 476 # Ow-Hw
	+ 321 3 479 478 # Ow-Hw
	+ 322 3 480 479 # Ow-Hw
	+ 323 3 482 481 # Ow-Hw
	+ 324 3 483 482 # Ow-Hw
	+ 325 3 485 484 # Ow-Hw
	+ 326 3 486 485 # Ow-Hw
	+ 327 3 488 487 # Ow-Hw
	+ 328 3 489 488 # Ow-Hw
	+ 329 3 491 490 # Ow-Hw
	+ 330 3 492 491 # Ow-Hw
	+ 331 3 494 493 # Ow-Hw
	+ 332 3 495 494 # Ow-Hw
	+ 333 3 497 496 # Ow-Hw
	+ 334 3 498 497 # Ow-Hw
	+ 335 3 500 499 # Ow-Hw
	+ 336 3 501 500 # Ow-Hw
	+ 337 3 503 502 # Ow-Hw
	+ 338 3 504 503 # Ow-Hw
	+ 339 3 506 505 # Ow-Hw
	+ 340 3 507 506 # Ow-Hw
	+ 341 3 509 508 # Ow-Hw
	+ 342 3 510 509 # Ow-Hw
	+ 343 3 512 511 # Ow-Hw
	+ 344 3 513 512 # Ow-Hw
	+ 345 3 515 514 # Ow-Hw
	+ 346 3 516 515 # Ow-Hw
	+ 347 3 518 517 # Ow-Hw
	+ 348 3 519 518 # Ow-Hw
	+ 349 3 521 520 # Ow-Hw
	+ 350 3 522 521 # Ow-Hw
	+ 351 3 524 523 # Ow-Hw
	+ 352 3 525 524 # Ow-Hw
	+ 353 3 527 526 # Ow-Hw
	+ 354 3 528 527 # Ow-Hw
	+ 355 3 530 529 # Ow-Hw
	+ 356 3 531 530 # Ow-Hw
	+ 357 3 533 532 # Ow-Hw
	+ 358 3 534 533 # Ow-Hw
	+ 359 3 536 535 # Ow-Hw
	+ 360 3 537 536 # Ow-Hw
	+ 361 3 539 538 # Ow-Hw
	+ 362 3 540 539 # Ow-Hw
	+ 363 3 542 541 # Ow-Hw
	+ 364 3 543 542 # Ow-Hw
	+ 365 3 545 544 # Ow-Hw
	+ 366 3 546 545 # Ow-Hw
	+ 367 3 548 547 # Ow-Hw
	+ 368 3 549 548 # Ow-Hw
	+ 369 3 551 550 # Ow-Hw
	+ 370 3 552 551 # Ow-Hw
	+ 371 3 554 553 # Ow-Hw
	+ 372 3 555 554 # Ow-Hw
	+ 373 3 557 556 # Ow-Hw
	+ 374 3 558 557 # Ow-Hw
	+ 375 3 560 559 # Ow-Hw
	+ 376 3 561 560 # Ow-Hw
	+ 377 3 563 562 # Ow-Hw
	+ 378 3 564 563 # Ow-Hw
	+ 379 3 566 565 # Ow-Hw
	+ 380 3 567 566 # Ow-Hw
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	+
	+Angles
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	+ 178 4 457 458 459 # Hw-Ow-Hw
	+ 179 4 460 461 462 # Hw-Ow-Hw
	+ 180 4 463 464 465 # Hw-Ow-Hw
	+ 181 4 466 467 468 # Hw-Ow-Hw
	+ 182 4 469 470 471 # Hw-Ow-Hw
	+ 183 4 472 473 474 # Hw-Ow-Hw
	+ 184 4 475 476 477 # Hw-Ow-Hw
	+ 185 4 478 479 480 # Hw-Ow-Hw
	+ 186 4 481 482 483 # Hw-Ow-Hw
	+ 187 4 484 485 486 # Hw-Ow-Hw
	+ 188 4 487 488 489 # Hw-Ow-Hw
	+ 189 4 490 491 492 # Hw-Ow-Hw
	+ 190 4 493 494 495 # Hw-Ow-Hw
	+ 191 4 496 497 498 # Hw-Ow-Hw
	+ 192 4 499 500 501 # Hw-Ow-Hw
	+ 193 4 502 503 504 # Hw-Ow-Hw
	+ 194 4 505 506 507 # Hw-Ow-Hw
	+ 195 4 508 509 510 # Hw-Ow-Hw
	+ 196 4 511 512 513 # Hw-Ow-Hw
	+ 197 4 514 515 516 # Hw-Ow-Hw
	+ 198 4 517 518 519 # Hw-Ow-Hw
	+ 199 4 520 521 522 # Hw-Ow-Hw
	+ 200 4 523 524 525 # Hw-Ow-Hw
	+ 201 4 526 527 528 # Hw-Ow-Hw
	+ 202 4 529 530 531 # Hw-Ow-Hw
	+ 203 4 532 533 534 # Hw-Ow-Hw
	+ 204 4 535 536 537 # Hw-Ow-Hw
	+ 205 4 538 539 540 # Hw-Ow-Hw
	+ 206 4 541 542 543 # Hw-Ow-Hw
	+ 207 4 544 545 546 # Hw-Ow-Hw
	+ 208 4 547 548 549 # Hw-Ow-Hw
	+ 209 4 550 551 552 # Hw-Ow-Hw
	+ 210 4 553 554 555 # Hw-Ow-Hw
	+ 211 4 556 557 558 # Hw-Ow-Hw
	+ 212 4 559 560 561 # Hw-Ow-Hw
	+ 213 4 562 563 564 # Hw-Ow-Hw
	+ 214 4 565 566 567 # Hw-Ow-Hw
	+ 215 4 568 569 570 # Hw-Ow-Hw
	+ 216 4 571 572 573 # Hw-Ow-Hw
	+ 217 4 574 575 576 # Hw-Ow-Hw
	+ 218 4 577 578 579 # Hw-Ow-Hw
	+ 219 4 580 581 582 # Hw-Ow-Hw
	+ 220 4 583 584 585 # Hw-Ow-Hw
	+ 221 4 586 587 588 # Hw-Ow-Hw
	+ 222 4 589 590 591 # Hw-Ow-Hw
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	+ 230 4 613 614 615 # Hw-Ow-Hw
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	+ 232 4 619 620 621 # Hw-Ow-Hw
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	+ 292 4 799 800 801 # Hw-Ow-Hw
	+ 293 4 802 803 804 # Hw-Ow-Hw
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	+ 299 4 820 821 822 # Hw-Ow-Hw
	+ 300 4 823 824 825 # Hw-Ow-Hw
	+ 301 4 826 827 828 # Hw-Ow-Hw
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	+ 303 4 832 833 834 # Hw-Ow-Hw
	+ 304 4 835 836 837 # Hw-Ow-Hw
	+ 305 4 838 839 840 # Hw-Ow-Hw
	+ 306 4 841 842 843 # Hw-Ow-Hw
	+ 307 4 844 845 846 # Hw-Ow-Hw
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	+ 309 4 850 851 852 # Hw-Ow-Hw
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	+ 313 4 862 863 864 # Hw-Ow-Hw
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	+ 315 4 868 869 870 # Hw-Ow-Hw
	+ 316 4 871 872 873 # Hw-Ow-Hw
	+ 317 4 874 875 876 # Hw-Ow-Hw
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	+ 319 4 880 881 882 # Hw-Ow-Hw
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	+ 322 4 889 890 891 # Hw-Ow-Hw
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	+ 326 4 901 902 903 # Hw-Ow-Hw
	+ 327 4 904 905 906 # Hw-Ow-Hw
	+ 328 4 907 908 909 # Hw-Ow-Hw
	+ 329 4 910 911 912 # Hw-Ow-Hw
	+ 330 4 913 914 915 # Hw-Ow-Hw
	+ 331 4 916 917 918 # Hw-Ow-Hw
	+ 332 4 919 920 921 # Hw-Ow-Hw
	+ 333 4 922 923 924 # Hw-Ow-Hw
	+ 334 4 925 926 927 # Hw-Ow-Hw
	+ 335 4 928 929 930 # Hw-Ow-Hw
	+ 336 4 931 932 933 # Hw-Ow-Hw
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	+ 339 4 940 941 942 # Hw-Ow-Hw
	+ 340 4 943 944 945 # Hw-Ow-Hw
	+ 341 4 946 947 948 # Hw-Ow-Hw
	+ 342 4 949 950 951 # Hw-Ow-Hw
	+ 343 4 952 953 954 # Hw-Ow-Hw
	+ 344 4 955 956 957 # Hw-Ow-Hw
	+ 345 4 958 959 960 # Hw-Ow-Hw
	+ 346 4 961 962 963 # Hw-Ow-Hw
	+ 347 4 964 965 966 # Hw-Ow-Hw
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	+ 352 4 979 980 981 # Hw-Ow-Hw
	+ 353 4 982 983 984 # Hw-Ow-Hw
	+ 354 4 985 986 987 # Hw-Ow-Hw
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	+ 356 4 991 992 993 # Hw-Ow-Hw
	+ 357 4 994 995 996 # Hw-Ow-Hw
	+ 358 4 997 998 999 # Hw-Ow-Hw
	+ 359 4 1000 1001 1002 # Hw-Ow-Hw
	+ 360 4 1003 1004 1005 # Hw-Ow-Hw
	+ 361 4 1006 1007 1008 # Hw-Ow-Hw
	+ 362 4 1009 1010 1011 # Hw-Ow-Hw
	+ 363 4 1012 1013 1014 # Hw-Ow-Hw
	+ 364 4 1015 1016 1017 # Hw-Ow-Hw
	+ 365 4 1018 1019 1020 # Hw-Ow-Hw
	+ 366 4 1021 1022 1023 # Hw-Ow-Hw
	+ 367 4 1024 1025 1026 # Hw-Ow-Hw
	+ 368 4 1027 1028 1029 # Hw-Ow-Hw
	+ 369 4 1030 1031 1032 # Hw-Ow-Hw
	+ 370 4 1033 1034 1035 # Hw-Ow-Hw
	+ 371 4 1036 1037 1038 # Hw-Ow-Hw
	+ 372 4 1039 1040 1041 # Hw-Ow-Hw
	+ 373 4 1042 1043 1044 # Hw-Ow-Hw
	+ 374 4 1045 1046 1047 # Hw-Ow-Hw
	+ 375 4 1048 1049 1050 # Hw-Ow-Hw
	+ 376 4 1051 1052 1053 # Hw-Ow-Hw
	+ 377 4 1054 1055 1056 # Hw-Ow-Hw
	+ 378 4 1057 1058 1059 # Hw-Ow-Hw
	+ 379 4 1060 1061 1062 # Hw-Ow-Hw
	+ 380 4 1063 1064 1065 # Hw-Ow-Hw
	+ 381 4 1066 1067 1068 # Hw-Ow-Hw
	+ 382 4 1069 1070 1071 # Hw-Ow-Hw
	+ 383 4 1072 1073 1074 # Hw-Ow-Hw
	+ 384 4 1075 1076 1077 # Hw-Ow-Hw
	+ 385 4 1078 1079 1080 # Hw-Ow-Hw
	+ 386 4 1081 1082 1083 # Hw-Ow-Hw
	+ 387 4 1084 1085 1086 # Hw-Ow-Hw
	+ 388 4 1087 1088 1089 # Hw-Ow-Hw
	+
	diff --git a/examples/USER/fep/CH4-CF4/mols/data.1.lmp b/examples/USER/fep/CH4-CF4/mols/data.1.lmp
	new file mode 100644
	index 000000000..b2bb89165
	--- /dev/null
	+++ b/examples/USER/fep/CH4-CF4/mols/data.1.lmp
	@@ -0,0 +1,2249 @@
	+created by fftool
	+
	+1089 atoms
	+728 bonds
	+388 angles
	+
	+5 atom types
	+3 bond types
	+4 angle types
	+
	+-13.443762 13.443762 xlo xhi
	+-13.443762 13.443762 ylo yhi
	+-13.443762 13.443762 zlo zhi
	+
	+Masses
	+
	+ 1 12.011 # CF-C
	+ 2 1.008 # HD-
	+ 3 18.998 # F-D
	+ 4 1.008 # Hw
	+ 5 15.999 # Ow
	+
	+Bond Coeffs
	+
	+ 1 340.0 1.090 # HC-CT
	+ 2 367.0 1.332 # F-CT
	+ 3 517.6 1.000 # Ow-Hw
	+
	+Angle Coeffs
	+
	+ 1 33.00 107.80 # HC-CT-HC
	+ 2 0.00 0.00 # HC-CT-F
	+ 3 77.00 109.10 # F-CT-F
	+ 4 37.95 109.47 # Hw-Ow-Hw
	+
	+Atoms
	+
	+ 1 1 1 0.480 8.975867e+00 -9.113664e+00 -1.037095e+01 # CF-C CF4->CH4
	+ 2 1 2 0.000 8.669630e+00 -1.015606e+01 -1.028309e+01 # HD- CF4->CH4
	+ 3 1 2 0.000 8.130672e+00 -8.513265e+00 -1.070750e+01 # HD- CF4->CH4
	+ 4 1 2 0.000 9.314976e+00 -8.751039e+00 -9.400585e+00 # HD- CF4->CH4
	+ 5 1 2 0.000 9.788623e+00 -9.032806e+00 -1.109275e+01 # HD- CF4->CH4
	+ 6 1 3 -0.120 9.969070e+00 -9.014853e+00 -1.125300e+01 # F-D CF4->CH4
	+ 7 1 3 -0.120 9.390264e+00 -8.670529e+00 -9.185146e+00 # F-D CF4->CH4
	+ 8 1 3 -0.120 8.602360e+00 -1.038772e+01 -1.026375e+01 # F-D CF4->CH4
	+ 9 1 3 -0.120 7.941977e+00 -8.381672e+00 -1.078264e+01 # F-D CF4->CH4
	+ 10 2 4 0.424 -4.596511e+00 2.100803e+00 -4.388361e+00 # Hw SPCE
	+ 11 2 5 -0.848 -5.081431e+00 2.891631e+00 -4.761783e+00 # Ow SPCE
	+ 12 2 4 0.424 -5.166319e+00 2.792882e+00 -5.753268e+00 # Hw SPCE
	+ 13 3 4 0.424 -7.278050e+00 -6.040974e+00 1.201756e+00 # Hw SPCE
	+ 14 3 5 -0.848 -6.660532e+00 -5.552833e+00 5.849990e-01 # Ow SPCE
	+ 15 3 4 0.424 -6.986289e+00 -5.646590e+00 -3.557940e-01 # Hw SPCE
	+ 16 4 4 0.424 3.464157e+00 1.140011e+01 -8.432949e+00 # Hw SPCE
	+ 17 4 5 -0.848 2.747150e+00 1.139790e+01 -9.130011e+00 # Ow SPCE
	+ 18 4 4 0.424 1.850957e+00 1.139998e+01 -8.686351e+00 # Hw SPCE
	+ 19 5 4 0.424 3.507777e+00 1.889067e+00 -5.991372e+00 # Hw SPCE
	+ 20 5 5 -0.848 4.166350e+00 2.633002e+00 -5.878046e+00 # Ow SPCE
	+ 21 5 4 0.424 5.093426e+00 2.258354e+00 -5.865000e+00 # Hw SPCE
	+ 22 6 4 0.424 -6.495795e+00 -6.573910e+00 -1.140022e+01 # Hw SPCE
	+ 23 6 5 -0.848 -6.621181e+00 -7.566018e+00 -1.140057e+01 # Ow SPCE
	+ 24 6 4 0.424 -7.598349e+00 -7.778485e+00 -1.140063e+01 # Hw SPCE
	+ 25 7 4 0.424 -2.035092e+00 3.919500e-01 -1.010691e+01 # Hw SPCE
	+ 26 7 5 -0.848 -3.020236e+00 3.944240e-01 -1.027862e+01 # Ow SPCE
	+ 27 7 4 0.424 -3.205178e+00 -3.039600e-02 -1.116481e+01 # Hw SPCE
	+ 28 8 4 0.424 1.139818e+00 -1.422433e+00 -8.437289e+00 # Hw SPCE
	+ 29 8 5 -0.848 1.768037e+00 -7.116700e-01 -8.753763e+00 # Ow SPCE
	+ 30 8 4 0.424 1.294377e+00 1.688960e-01 -8.769567e+00 # Hw SPCE
	+ 31 9 4 0.424 -1.009109e+01 3.546518e+00 2.792118e+00 # Hw SPCE
	+ 32 9 5 -0.848 -1.043360e+01 4.111038e+00 2.041114e+00 # Ow SPCE
	+ 33 9 4 0.424 -1.139712e+01 4.327065e+00 2.199102e+00 # Hw SPCE
	+ 34 10 4 0.424 9.251542e+00 -6.222894e+00 -7.456990e+00 # Hw SPCE
	+ 35 10 5 -0.848 1.024417e+01 -6.313874e+00 -7.537122e+00 # Ow SPCE
	+ 36 10 4 0.424 1.053580e+01 -5.999874e+00 -8.440646e+00 # Hw SPCE
	+ 37 11 4 0.424 -8.526982e+00 -4.297979e+00 -6.176220e+00 # Hw SPCE
	+ 38 11 5 -0.848 -7.537868e+00 -4.165680e+00 -6.111798e+00 # Ow SPCE
	+ 39 11 4 0.424 -7.085871e+00 -5.055569e+00 -6.050195e+00 # Hw SPCE
	+ 40 12 4 0.424 8.427566e+00 7.160070e-01 6.569724e+00 # Hw SPCE
	+ 41 12 5 -0.848 8.439309e+00 1.196295e+00 5.692692e+00 # Ow SPCE
	+ 42 12 4 0.424 7.516173e+00 1.211319e+00 5.308512e+00 # Hw SPCE
	+ 43 13 4 0.424 -3.785276e+00 -1.638671e+00 -3.561604e+00 # Hw SPCE
	+ 44 13 5 -0.848 -3.399960e+00 -7.240770e-01 -3.438920e+00 # Ow SPCE
	+ 45 13 4 0.424 -3.664918e+00 -3.682290e-01 -2.542723e+00 # Hw SPCE
	+ 46 14 4 0.424 -1.043341e+01 2.601009e+00 -7.636972e+00 # Hw SPCE
	+ 47 14 5 -0.848 -1.136501e+01 2.928636e+00 -7.794359e+00 # Ow SPCE
	+ 48 14 4 0.424 -1.139997e+01 3.917164e+00 -7.647428e+00 # Hw SPCE
	+ 49 15 4 0.424 -6.877412e+00 -1.140072e+01 2.378483e+00 # Hw SPCE
	+ 50 15 5 -0.848 -7.363560e+00 -1.127259e+01 1.514051e+00 # Ow SPCE
	+ 51 15 4 0.424 -8.344398e+00 -1.140034e+01 1.661142e+00 # Hw SPCE
	+ 52 16 4 0.424 3.956148e+00 2.840660e+00 -2.628402e+00 # Hw SPCE
	+ 53 16 5 -0.848 4.700006e+00 3.090628e+00 -2.008571e+00 # Ow SPCE
	+ 54 16 4 0.424 5.243595e+00 2.278707e+00 -1.795749e+00 # Hw SPCE
	+ 55 17 4 0.424 5.905299e+00 -7.872566e+00 8.980543e+00 # Hw SPCE
	+ 56 17 5 -0.848 4.936171e+00 -7.657431e+00 9.100990e+00 # Ow SPCE
	+ 57 17 4 0.424 4.419272e+00 -8.504775e+00 9.222740e+00 # Hw SPCE
	+ 58 18 4 0.424 6.222901e+00 -1.140314e+01 -2.310517e+00 # Hw SPCE
	+ 59 18 5 -0.848 5.493728e+00 -1.129660e+01 -2.986501e+00 # Ow SPCE
	+ 60 18 4 0.424 5.874246e+00 -1.139679e+01 -3.905830e+00 # Hw SPCE
	+ 61 19 4 0.424 4.409590e-01 7.065852e+00 -5.536294e+00 # Hw SPCE
	+ 62 19 5 -0.848 -3.575400e-02 7.944662e+00 -5.515374e+00 # Ow SPCE
	+ 63 19 4 0.424 -1.022098e+00 7.787707e+00 -5.465470e+00 # Hw SPCE
	+ 64 20 4 0.424 -5.984553e+00 9.279095e+00 1.138582e+01 # Hw SPCE
	+ 65 20 5 -0.848 -6.586176e+00 1.007775e+01 1.140024e+01 # Ow SPCE
	+ 66 20 4 0.424 -6.034799e+00 1.091113e+01 1.136213e+01 # Hw SPCE
	+ 67 21 4 0.424 1.137245e+01 7.027285e+00 9.894704e+00 # Hw SPCE
	+ 68 21 5 -0.848 1.140000e+01 7.562012e+00 9.050129e+00 # Ow SPCE
	+ 69 21 4 0.424 1.048560e+01 7.912471e+00 8.847533e+00 # Hw SPCE
	+ 70 22 4 0.424 6.177000e-02 1.767744e+00 3.537182e+00 # Hw SPCE
	+ 71 22 5 -0.848 9.529140e-01 2.209436e+00 3.433401e+00 # Ow SPCE
	+ 72 22 4 0.424 8.272530e-01 3.197996e+00 3.349992e+00 # Hw SPCE
	+ 73 23 4 0.424 8.854737e+00 8.003738e+00 1.136392e+01 # Hw SPCE
	+ 74 23 5 -0.848 8.267720e+00 7.194968e+00 1.139999e+01 # Ow SPCE
	+ 75 23 4 0.424 8.832037e+00 6.370983e+00 1.134905e+01 # Hw SPCE
	+ 76 24 4 0.424 7.431856e+00 -5.290613e+00 6.215836e+00 # Hw SPCE
	+ 77 24 5 -0.848 7.331472e+00 -5.849216e+00 7.039174e+00 # Ow SPCE
	+ 78 24 4 0.424 7.638603e+00 -5.327744e+00 7.835251e+00 # Hw SPCE
	+ 79 25 4 0.424 9.992723e+00 3.605153e+00 1.139817e+01 # Hw SPCE
	+ 80 25 5 -0.848 1.098926e+01 3.688201e+00 1.139540e+01 # Ow SPCE
	+ 81 25 4 0.424 1.139974e+01 2.776340e+00 1.140000e+01 # Hw SPCE
	+ 82 26 4 0.424 -8.889052e+00 -1.063913e+01 1.140004e+01 # Hw SPCE
	+ 83 26 5 -0.848 -8.240368e+00 -1.140015e+01 1.139274e+01 # Ow SPCE
	+ 84 26 4 0.424 -7.306907e+00 -1.104224e+01 1.136931e+01 # Hw SPCE
	+ 85 27 4 0.424 8.475438e+00 1.138906e+01 -4.130437e+00 # Hw SPCE
	+ 86 27 5 -0.848 7.757234e+00 1.125096e+01 -3.448446e+00 # Ow SPCE
	+ 87 27 4 0.424 6.863235e+00 1.140000e+01 -3.871001e+00 # Hw SPCE
	+ 88 28 4 0.424 -1.010427e+01 7.065100e+00 1.132354e+01 # Hw SPCE
	+ 89 28 5 -0.848 -9.288843e+00 7.638679e+00 1.140154e+01 # Ow SPCE
	+ 90 28 4 0.424 -8.740272e+00 7.553024e+00 1.056984e+01 # Hw SPCE
	+ 91 29 4 0.424 -1.044971e+01 -6.130452e+00 1.965488e+00 # Hw SPCE
	+ 92 29 5 -0.848 -1.139402e+01 -6.415827e+00 2.129313e+00 # Ow SPCE
	+ 93 29 4 0.424 -1.139900e+01 -7.256128e+00 2.671410e+00 # Hw SPCE
	+ 94 30 4 0.424 -9.792514e+00 9.080049e+00 -3.850390e-01 # Hw SPCE
	+ 95 30 5 -0.848 -8.896442e+00 8.799253e+00 -7.288540e-01 # Ow SPCE
	+ 96 30 4 0.424 -8.209183e+00 9.473048e+00 -4.574250e-01 # Hw SPCE
	+ 97 31 4 0.424 -7.930411e+00 -5.472057e+00 1.130763e+01 # Hw SPCE
	+ 98 31 5 -0.848 -8.645761e+00 -4.821339e+00 1.105299e+01 # Ow SPCE
	+ 99 31 4 0.424 -8.410363e+00 -3.914017e+00 1.140135e+01 # Hw SPCE
	+ 100 32 4 0.424 -1.140004e+01 3.469141e+00 6.948075e+00 # Hw SPCE
	+ 101 32 5 -0.848 -1.131046e+01 4.306397e+00 6.408651e+00 # Ow SPCE
	+ 102 32 4 0.424 -1.139947e+01 4.087930e+00 5.436875e+00 # Hw SPCE
	+ 103 33 4 0.424 -1.835461e+00 -7.365099e+00 1.134671e+01 # Hw SPCE
	+ 104 33 5 -0.848 -1.403474e+00 -8.265403e+00 1.140000e+01 # Ow SPCE
	+ 105 33 4 0.424 -6.826310e-01 -8.330593e+00 1.070998e+01 # Hw SPCE
	+ 106 34 4 0.424 -9.969108e+00 -1.140005e+01 8.706677e+00 # Hw SPCE
	+ 107 34 5 -0.848 -1.076744e+01 -1.082994e+01 8.900727e+00 # Ow SPCE
	+ 108 34 4 0.424 -1.061538e+01 -9.909660e+00 8.540230e+00 # Hw SPCE
	+ 109 35 4 0.424 -1.073783e+01 4.370983e+00 -3.633376e+00 # Hw SPCE
	+ 110 35 5 -0.848 -1.091880e+01 4.656350e+00 -4.574552e+00 # Ow SPCE
	+ 111 35 4 0.424 -1.140067e+01 5.532587e+00 -4.570364e+00 # Hw SPCE
	+ 112 36 4 0.424 -2.426875e+00 -6.893129e+00 -8.196088e+00 # Hw SPCE
	+ 113 36 5 -0.848 -2.634168e+00 -7.858350e+00 -8.355394e+00 # Ow SPCE
	+ 114 36 4 0.424 -1.880150e+00 -8.282880e+00 -8.856624e+00 # Hw SPCE
	+ 115 37 4 0.424 -6.021579e+00 8.738924e+00 5.399308e+00 # Hw SPCE
	+ 116 37 5 -0.848 -6.535587e+00 8.622981e+00 4.549395e+00 # Ow SPCE
	+ 117 37 4 0.424 -6.087642e+00 9.134998e+00 3.816467e+00 # Hw SPCE
	+ 118 38 4 0.424 -1.093569e+00 1.545692e+00 9.309955e+00 # Hw SPCE
	+ 119 38 5 -0.848 -1.498400e-01 1.635396e+00 9.628276e+00 # Ow SPCE
	+ 120 38 4 0.424 1.786130e-01 2.561111e+00 9.440739e+00 # Hw SPCE
	+ 121 39 4 0.424 9.379801e+00 -3.460700e-02 -9.118196e+00 # Hw SPCE
	+ 122 39 5 -0.848 8.544616e+00 -5.201480e-01 -8.859903e+00 # Ow SPCE
	+ 123 39 4 0.424 8.783842e+00 -1.402230e+00 -8.454067e+00 # Hw SPCE
	+ 124 40 4 0.424 -8.136961e+00 -8.070417e+00 9.822524e+00 # Hw SPCE
	+ 125 40 5 -0.848 -7.629293e+00 -8.811068e+00 9.382399e+00 # Ow SPCE
	+ 126 40 4 0.424 -6.835794e+00 -8.433555e+00 8.905069e+00 # Hw SPCE
	+ 127 41 4 0.424 7.541824e+00 6.967358e+00 -7.627130e+00 # Hw SPCE
	+ 128 41 5 -0.848 7.201139e+00 7.868778e+00 -7.894293e+00 # Ow SPCE
	+ 129 41 4 0.424 6.217090e+00 7.917349e+00 -7.723159e+00 # Hw SPCE
	+ 130 42 4 0.424 9.044392e+00 -6.928070e+00 1.140006e+01 # Hw SPCE
	+ 131 42 5 -0.848 8.954161e+00 -6.225041e+00 1.069465e+01 # Ow SPCE
	+ 132 42 4 0.424 9.854901e+00 -5.843362e+00 1.048731e+01 # Hw SPCE
	+ 133 43 4 0.424 1.139960e+01 -1.119204e+01 7.640450e-01 # Hw SPCE
	+ 134 43 5 -0.848 1.083085e+01 -1.138823e+01 -3.472200e-02 # Ow SPCE
	+ 135 43 4 0.424 1.140202e+01 -1.140154e+01 -8.554390e-01 # Hw SPCE
	+ 136 44 4 0.424 5.838993e+00 -7.151510e-01 9.858680e+00 # Hw SPCE
	+ 137 44 5 -0.848 5.932365e+00 -4.177760e-01 1.080886e+01 # Ow SPCE
	+ 138 44 4 0.424 5.392963e+00 -1.017193e+00 1.140025e+01 # Hw SPCE
	+ 139 45 4 0.424 -1.897080e-01 -1.658825e+00 8.684929e+00 # Hw SPCE
	+ 140 45 5 -0.848 -1.101139e+00 -2.062331e+00 8.765406e+00 # Ow SPCE
	+ 141 45 4 0.424 -1.374545e+00 -2.446673e+00 7.883630e+00 # Hw SPCE
	+ 142 46 4 0.424 -6.553310e-01 8.633973e+00 5.830132e+00 # Hw SPCE
	+ 143 46 5 -0.848 -3.361050e-01 8.916813e+00 4.925645e+00 # Ow SPCE
	+ 144 46 4 0.424 5.545650e-01 9.363356e+00 5.011121e+00 # Hw SPCE
	+ 145 47 4 0.424 -5.331987e+00 8.437686e+00 -2.738106e+00 # Hw SPCE
	+ 146 47 5 -0.848 -6.323656e+00 8.448089e+00 -2.609715e+00 # Ow SPCE
	+ 147 47 4 0.424 -6.769533e+00 8.674077e+00 -3.475812e+00 # Hw SPCE
	+ 148 48 4 0.424 9.679864e+00 -6.320336e+00 3.586639e+00 # Hw SPCE
	+ 149 48 5 -0.848 1.024171e+01 -7.142598e+00 3.496020e+00 # Ow SPCE
	+ 150 48 4 0.424 1.120828e+01 -6.894754e+00 3.561765e+00 # Hw SPCE
	+ 151 49 4 0.424 3.187712e+00 -1.140794e+01 -9.219528e+00 # Hw SPCE
	+ 152 49 5 -0.848 2.407614e+00 -1.078349e+01 -9.258395e+00 # Ow SPCE
	+ 153 49 4 0.424 2.737408e+00 -9.842266e+00 -9.331378e+00 # Hw SPCE
	+ 154 50 4 0.424 -5.701344e+00 8.170379e+00 5.494360e-01 # Hw SPCE
	+ 155 50 5 -0.848 -6.141477e+00 7.316110e+00 2.728370e-01 # Ow SPCE
	+ 156 50 4 0.424 -5.495530e+00 6.763741e+00 -2.540800e-01 # Hw SPCE
	+ 157 51 4 0.424 -1.140000e+01 -7.491060e-01 1.577757e+00 # Hw SPCE
	+ 158 51 5 -0.848 -1.082023e+01 -1.549544e+00 1.729959e+00 # Ow SPCE
	+ 159 51 4 0.424 -1.133725e+01 -2.245752e+00 2.227941e+00 # Hw SPCE
	+ 160 52 4 0.424 -5.138007e+00 5.149180e+00 1.062095e+01 # Hw SPCE
	+ 161 52 5 -0.848 -5.497299e+00 6.025267e+00 1.094248e+01 # Ow SPCE
	+ 162 52 4 0.424 -4.769593e+00 6.536240e+00 1.140003e+01 # Hw SPCE
	+ 163 53 4 0.424 7.221521e+00 7.400730e-01 -3.897556e+00 # Hw SPCE
	+ 164 53 5 -0.848 7.569166e+00 -1.869460e-01 -3.756916e+00 # Ow SPCE
	+ 165 53 4 0.424 6.937273e+00 -6.946180e-01 -3.171271e+00 # Hw SPCE
	+ 166 54 4 0.424 3.048699e+00 -6.143359e+00 -4.894062e+00 # Hw SPCE
	+ 167 54 5 -0.848 2.884479e+00 -7.126441e+00 -4.812933e+00 # Ow SPCE
	+ 168 54 4 0.424 2.254685e+00 -7.419645e+00 -5.532231e+00 # Hw SPCE
	+ 169 55 4 0.424 5.631310e+00 -9.037500e-01 6.409880e+00 # Hw SPCE
	+ 170 55 5 -0.848 6.233697e+00 -1.462187e+00 6.980211e+00 # Ow SPCE
	+ 171 55 4 0.424 6.296294e+00 -2.383487e+00 6.596429e+00 # Hw SPCE
	+ 172 56 4 0.424 -3.388815e+00 3.677982e+00 4.557827e+00 # Hw SPCE
	+ 173 56 5 -0.848 -2.403859e+00 3.722302e+00 4.390800e+00 # Ow SPCE
	+ 174 56 4 0.424 -2.213784e+00 4.421542e+00 3.701646e+00 # Hw SPCE
	+ 175 57 4 0.424 -1.442755e+00 1.061616e+01 8.006541e+00 # Hw SPCE
	+ 176 57 5 -0.848 -8.392000e-01 1.140049e+01 7.863202e+00 # Ow SPCE
	+ 177 57 4 0.424 4.928000e-02 1.108146e+01 7.533312e+00 # Hw SPCE
	+ 178 58 4 0.424 -1.140002e+01 1.140179e+01 1.140013e+01 # Hw SPCE
	+ 179 58 5 -0.848 -1.138237e+01 1.058534e+01 1.082298e+01 # Ow SPCE
	+ 180 58 4 0.424 -1.140116e+01 9.768805e+00 1.139997e+01 # Hw SPCE
	+ 181 59 4 0.424 -2.483874e+00 7.551938e+00 -1.252236e+00 # Hw SPCE
	+ 182 59 5 -0.848 -2.285754e+00 7.935871e+00 -2.154092e+00 # Ow SPCE
	+ 183 59 4 0.424 -1.347816e+00 7.707319e+00 -2.414928e+00 # Hw SPCE
	+ 184 60 4 0.424 2.028538e+00 1.548664e+00 -3.287700e-01 # Hw SPCE
	+ 185 60 5 -0.848 1.305269e+00 2.024997e+00 1.712200e-01 # Ow SPCE
	+ 186 60 4 0.424 5.324080e-01 1.405743e+00 3.098180e-01 # Hw SPCE
	+ 187 61 4 0.424 -9.601350e-01 -1.831208e+00 -1.327822e+00 # Hw SPCE
	+ 188 61 5 -0.848 -1.119750e-01 -2.332515e+00 -1.499040e+00 # Ow SPCE
	+ 189 61 4 0.424 -2.416410e-01 -3.296331e+00 -1.266138e+00 # Hw SPCE
	+ 190 62 4 0.424 8.089591e+00 -9.110140e+00 7.142597e+00 # Hw SPCE
	+ 191 62 5 -0.848 8.520063e+00 -8.538622e+00 6.443983e+00 # Ow SPCE
	+ 192 62 4 0.424 9.436243e+00 -8.887208e+00 6.246239e+00 # Hw SPCE
	+ 193 63 4 0.424 1.139061e+01 -1.306737e+00 1.631315e+00 # Hw SPCE
	+ 194 63 5 -0.848 1.114905e+01 -3.412280e-01 1.534142e+00 # Ow SPCE
	+ 195 63 4 0.424 1.140006e+01 -2.529400e-02 6.191680e-01 # Hw SPCE
	+ 196 64 4 0.424 -1.824169e+00 3.100835e+00 -8.410452e+00 # Hw SPCE
	+ 197 64 5 -0.848 -2.612831e+00 3.711064e+00 -8.485500e+00 # Ow SPCE
	+ 198 64 4 0.424 -3.455371e+00 3.176400e+00 -8.420226e+00 # Hw SPCE
	+ 199 65 4 0.424 1.140007e+01 7.550668e+00 -1.138553e+01 # Hw SPCE
	+ 200 65 5 -0.848 1.065880e+01 6.879618e+00 -1.140020e+01 # Ow SPCE
	+ 201 65 4 0.424 9.778926e+00 7.354437e+00 -1.138103e+01 # Hw SPCE
	+ 202 66 4 0.424 8.228480e+00 -3.320177e+00 -3.855768e+00 # Hw SPCE
	+ 203 66 5 -0.848 8.725417e+00 -3.349721e+00 -4.723052e+00 # Ow SPCE
	+ 204 66 4 0.424 8.279530e+00 -2.745506e+00 -5.383437e+00 # Hw SPCE
	+ 205 67 4 0.424 -1.770667e+00 1.132973e+01 2.926343e+00 # Hw SPCE
	+ 206 67 5 -0.848 -9.580970e-01 1.139092e+01 2.346701e+00 # Ow SPCE
	+ 207 67 4 0.424 -1.392090e-01 1.139998e+01 2.920583e+00 # Hw SPCE
	+ 208 68 4 0.424 -4.503805e+00 -1.139997e+01 4.213056e+00 # Hw SPCE
	+ 209 68 5 -0.848 -3.983565e+00 -1.136048e+01 3.359950e+00 # Ow SPCE
	+ 210 68 4 0.424 -3.414919e+00 -1.053792e+01 3.354090e+00 # Hw SPCE
	+ 211 69 4 0.424 6.364691e+00 -5.022219e+00 -8.957436e+00 # Hw SPCE
	+ 212 69 5 -0.848 6.483643e+00 -4.082172e+00 -8.637809e+00 # Ow SPCE
	+ 213 69 4 0.424 7.338878e+00 -4.010327e+00 -8.124574e+00 # Hw SPCE
	+ 214 70 4 0.424 7.059803e+00 -5.049623e+00 2.651677e+00 # Hw SPCE
	+ 215 70 5 -0.848 6.988882e+00 -5.984469e+00 2.303778e+00 # Ow SPCE
	+ 216 70 4 0.424 6.464860e+00 -6.541144e+00 2.948381e+00 # Hw SPCE
	+ 217 71 4 0.424 1.131177e+01 1.036545e+01 -3.419863e+00 # Hw SPCE
	+ 218 71 5 -0.848 1.133777e+01 9.502089e+00 -2.915947e+00 # Ow SPCE
	+ 219 71 4 0.424 1.040465e+01 9.174596e+00 -2.767455e+00 # Hw SPCE
	+ 220 72 4 0.424 -4.805406e+00 1.138840e+01 8.641315e+00 # Hw SPCE
	+ 221 72 5 -0.848 -5.182174e+00 1.054729e+01 8.253272e+00 # Ow SPCE
	+ 222 72 4 0.424 -4.602736e+00 9.773453e+00 8.509059e+00 # Hw SPCE
	+ 223 73 4 0.424 -1.079993e+01 -3.783594e+00 -7.499000e-01 # Hw SPCE
	+ 224 73 5 -0.848 -1.140142e+01 -4.573984e+00 -8.661030e-01 # Ow SPCE
	+ 225 73 4 0.424 -1.085075e+01 -5.407080e+00 -9.182360e-01 # Hw SPCE
	+ 226 74 4 0.424 -6.649010e+00 -1.140047e+01 8.229457e+00 # Hw SPCE
	+ 227 74 5 -0.848 -5.705346e+00 -1.117279e+01 7.989331e+00 # Ow SPCE
	+ 228 74 4 0.424 -5.544632e+00 -1.139032e+01 7.026598e+00 # Hw SPCE
	+ 229 75 4 0.424 9.678257e+00 4.875727e+00 -7.870866e+00 # Hw SPCE
	+ 230 75 5 -0.848 1.001287e+01 4.643019e+00 -8.784037e+00 # Ow SPCE
	+ 231 75 4 0.424 9.368373e+00 4.979063e+00 -9.470841e+00 # Hw SPCE
	+ 232 76 4 0.424 8.788120e-01 1.654461e+00 -1.140044e+01 # Hw SPCE
	+ 233 76 5 -0.848 1.697418e+00 2.179753e+00 -1.116816e+01 # Ow SPCE
	+ 234 76 4 0.424 2.511246e+00 1.632717e+00 -1.136421e+01 # Hw SPCE
	+ 235 77 4 0.424 -3.033060e+00 9.815938e+00 1.140009e+01 # Hw SPCE
	+ 236 77 5 -0.848 -2.897724e+00 1.062371e+01 1.082633e+01 # Ow SPCE
	+ 237 77 4 0.424 -2.637573e+00 1.140030e+01 1.140011e+01 # Hw SPCE
	+ 238 78 4 0.424 3.773557e+00 1.140164e+01 8.798690e+00 # Hw SPCE
	+ 239 78 5 -0.848 3.251970e+00 1.059946e+01 8.508095e+00 # Ow SPCE
	+ 240 78 4 0.424 3.881206e+00 9.852082e+00 8.294801e+00 # Hw SPCE
	+ 241 79 4 0.424 7.969414e+00 -3.272685e+00 9.995851e+00 # Hw SPCE
	+ 242 79 5 -0.848 8.398883e+00 -2.654855e+00 1.065452e+01 # Ow SPCE
	+ 243 79 4 0.424 8.798578e+00 -3.188081e+00 1.140011e+01 # Hw SPCE
	+ 244 80 4 0.424 8.236074e+00 7.821640e-01 -9.059350e-01 # Hw SPCE
	+ 245 80 5 -0.848 9.151815e+00 1.180425e+00 -9.589120e-01 # Ow SPCE
	+ 246 80 4 0.424 9.400979e+00 1.316892e+00 -1.917710e+00 # Hw SPCE
	+ 247 81 4 0.424 1.076768e+00 5.684773e+00 -2.734853e+00 # Hw SPCE
	+ 248 81 5 -0.848 1.704366e+00 5.268883e+00 -3.392999e+00 # Ow SPCE
	+ 249 81 4 0.424 2.597919e+00 5.713122e+00 -3.328083e+00 # Hw SPCE
	+ 250 82 4 0.424 1.755930e-01 4.683701e+00 7.320726e+00 # Hw SPCE
	+ 251 82 5 -0.848 -2.302230e-01 3.933730e+00 6.798370e+00 # Ow SPCE
	+ 252 82 4 0.424 4.829320e-01 3.280421e+00 6.544214e+00 # Hw SPCE
	+ 253 83 4 0.424 -9.711768e+00 -8.042729e+00 -1.888843e+00 # Hw SPCE
	+ 254 83 5 -0.848 -8.948199e+00 -7.685960e+00 -1.350625e+00 # Ow SPCE
	+ 255 83 4 0.424 -9.009575e+00 -8.032452e+00 -4.145820e-01 # Hw SPCE
	+ 256 84 4 0.424 4.938623e+00 7.470588e+00 -1.138761e+01 # Hw SPCE
	+ 257 84 5 -0.848 5.408273e+00 8.008271e+00 -1.068738e+01 # Ow SPCE
	+ 258 84 4 0.424 6.396697e+00 7.892475e+00 -1.078540e+01 # Hw SPCE
	+ 259 85 4 0.424 -7.941033e+00 -5.477841e+00 8.211884e+00 # Hw SPCE
	+ 260 85 5 -0.848 -8.276468e+00 -5.667973e+00 7.289207e+00 # Ow SPCE
	+ 261 85 4 0.424 -8.543023e+00 -6.629516e+00 7.223007e+00 # Hw SPCE
	+ 262 86 4 0.424 9.033252e+00 2.755915e+00 1.591145e+00 # Hw SPCE
	+ 263 86 5 -0.848 8.986708e+00 2.397040e+00 2.523370e+00 # Ow SPCE
	+ 264 86 4 0.424 8.885147e+00 1.402673e+00 2.493048e+00 # Hw SPCE
	+ 265 87 4 0.424 4.404930e+00 3.253009e+00 4.676864e+00 # Hw SPCE
	+ 266 87 5 -0.848 3.546264e+00 3.180041e+00 5.184179e+00 # Ow SPCE
	+ 267 87 4 0.424 3.449782e+00 2.252191e+00 5.544436e+00 # Hw SPCE
	+ 268 88 4 0.424 2.704263e+00 5.689750e+00 1.140048e+01 # Hw SPCE
	+ 269 88 5 -0.848 2.654727e+00 4.691308e+00 1.137482e+01 # Ow SPCE
	+ 270 88 4 0.424 1.697448e+00 4.406211e+00 1.132647e+01 # Hw SPCE
	+ 271 89 4 0.424 5.834010e+00 -3.268051e+00 -1.770165e+00 # Hw SPCE
	+ 272 89 5 -0.848 6.448419e+00 -3.851997e+00 -1.239593e+00 # Ow SPCE
	+ 273 89 4 0.424 6.011934e+00 -4.094936e+00 -3.733020e-01 # Hw SPCE
	+ 274 90 4 0.424 -8.436374e+00 7.595550e+00 2.368976e+00 # Hw SPCE
	+ 275 90 5 -0.848 -8.618555e+00 6.749734e+00 1.867574e+00 # Ow SPCE
	+ 276 90 4 0.424 -8.113656e+00 5.996746e+00 2.289576e+00 # Hw SPCE
	+ 277 91 4 0.424 3.317446e+00 -1.402942e+00 2.466180e-01 # Hw SPCE
	+ 278 91 5 -0.848 3.512411e+00 -2.380238e+00 3.295620e-01 # Ow SPCE
	+ 279 91 4 0.424 2.782581e+00 -2.904163e+00 -1.095840e-01 # Hw SPCE
	+ 280 92 4 0.424 -3.181448e+00 1.020643e+01 5.453709e+00 # Hw SPCE
	+ 281 92 5 -0.848 -3.335934e+00 1.118991e+01 5.548027e+00 # Ow SPCE
	+ 282 92 4 0.424 -4.289026e+00 1.140001e+01 5.330140e+00 # Hw SPCE
	+ 283 93 4 0.424 2.357820e-01 -2.148788e+00 1.766820e+00 # Hw SPCE
	+ 284 93 5 -0.848 9.540900e-01 -1.991182e+00 2.444458e+00 # Ow SPCE
	+ 285 93 4 0.424 9.994000e-01 -2.770425e+00 3.069541e+00 # Hw SPCE
	+ 286 94 4 0.424 1.120789e+01 9.268080e-01 -6.870299e+00 # Hw SPCE
	+ 287 94 5 -0.848 1.137477e+01 1.602168e+00 -7.588659e+00 # Ow SPCE
	+ 288 94 4 0.424 1.140110e+01 2.517242e+00 -7.186233e+00 # Hw SPCE
	+ 289 95 4 0.424 -1.139998e+01 6.892753e+00 -1.733307e+00 # Hw SPCE
	+ 290 95 5 -0.848 -1.121135e+01 6.477054e+00 -8.435790e-01 # Ow SPCE
	+ 291 95 4 0.424 -1.139998e+01 5.495980e+00 -8.873450e-01 # Hw SPCE
	+ 292 96 4 0.424 3.984696e+00 1.138896e+01 4.734418e+00 # Hw SPCE
	+ 293 96 5 -0.848 3.537950e+00 1.096218e+01 5.520727e+00 # Ow SPCE
	+ 294 96 4 0.424 2.653145e+00 1.140020e+01 5.679655e+00 # Hw SPCE
	+ 295 97 4 0.424 -9.856433e+00 1.103770e-01 1.139997e+01 # Hw SPCE
	+ 296 97 5 -0.848 -1.044037e+01 9.221720e-01 1.140001e+01 # Ow SPCE
	+ 297 97 4 0.424 -1.140038e+01 6.422050e-01 1.140014e+01 # Hw SPCE
	+ 298 98 4 0.424 -3.884970e+00 9.581260e+00 -5.637345e+00 # Hw SPCE
	+ 299 98 5 -0.848 -4.060753e+00 1.056057e+01 -5.537071e+00 # Ow SPCE
	+ 300 98 4 0.424 -5.047429e+00 1.072113e+01 -5.510774e+00 # Hw SPCE
	+ 301 99 4 0.424 6.216658e+00 -7.974026e+00 -3.836298e+00 # Hw SPCE
	+ 302 99 5 -0.848 5.892713e+00 -8.468739e+00 -4.642721e+00 # Ow SPCE
	+ 303 99 4 0.424 6.676586e+00 -8.779742e+00 -5.180141e+00 # Hw SPCE
	+ 304 100 4 0.424 6.273168e+00 -1.678923e+00 2.079324e+00 # Hw SPCE
	+ 305 100 5 -0.848 6.683762e+00 -9.441100e-01 1.539451e+00 # Ow SPCE
	+ 306 100 4 0.424 6.340673e+00 -9.881520e-01 6.011820e-01 # Hw SPCE
	+ 307 101 4 0.424 -1.134663e+01 1.109637e+01 5.795641e+00 # Hw SPCE
	+ 308 101 5 -0.848 -1.140057e+01 1.044757e+01 6.554687e+00 # Ow SPCE
	+ 309 101 4 0.424 -1.140001e+01 1.094721e+01 7.420919e+00 # Hw SPCE
	+ 310 102 4 0.424 -1.014584e+01 1.140009e+01 -8.885003e+00 # Hw SPCE
	+ 311 102 5 -0.848 -9.346108e+00 1.082810e+01 -8.702624e+00 # Ow SPCE
	+ 312 102 4 0.424 -8.526320e+00 1.140014e+01 -8.675753e+00 # Hw SPCE
	+ 313 103 4 0.424 8.393626e+00 9.906200e+00 -6.634910e-01 # Hw SPCE
	+ 314 103 5 -0.848 7.809261e+00 1.041570e+01 -3.188200e-02 # Ow SPCE
	+ 315 103 4 0.424 7.879853e+00 1.139377e+01 -2.278270e-01 # Hw SPCE
	+ 316 104 4 0.424 -3.647905e+00 -7.204522e+00 8.475976e+00 # Hw SPCE
	+ 317 104 5 -0.848 -3.024924e+00 -7.986658e+00 8.463411e+00 # Ow SPCE
	+ 318 104 4 0.424 -3.430339e+00 -8.743958e+00 8.975403e+00 # Hw SPCE
	+ 319 105 4 0.424 -1.465327e+00 -1.140197e+01 -4.722356e+00 # Hw SPCE
	+ 320 105 5 -0.848 -2.341552e+00 -1.093999e+01 -4.585199e+00 # Ow SPCE
	+ 321 105 4 0.424 -2.857121e+00 -1.140924e+01 -3.868260e+00 # Hw SPCE
	+ 322 106 4 0.424 -3.008994e+00 4.661429e+00 -1.859431e+00 # Hw SPCE
	+ 323 106 5 -0.848 -3.717754e+00 3.956086e+00 -1.871642e+00 # Ow SPCE
	+ 324 106 4 0.424 -3.332011e+00 3.090397e+00 -1.552605e+00 # Hw SPCE
	+ 325 107 4 0.424 -7.441500e-02 -8.433031e+00 9.506510e-01 # Hw SPCE
	+ 326 107 5 -0.848 -8.546880e-01 -7.831456e+00 7.795310e-01 # Ow SPCE
	+ 327 107 4 0.424 -1.617048e+00 -8.368796e+00 4.188770e-01 # Hw SPCE
	+ 328 108 4 0.424 -1.048840e+01 -8.132424e+00 5.503808e+00 # Hw SPCE
	+ 329 108 5 -0.848 -1.140021e+01 -7.875402e+00 5.824032e+00 # Ow SPCE
	+ 330 108 4 0.424 -1.134968e+01 -7.592731e+00 6.781916e+00 # Hw SPCE
	+ 331 109 4 0.424 3.792479e+00 8.557585e+00 3.745073e+00 # Hw SPCE
	+ 332 109 5 -0.848 3.100153e+00 8.987755e+00 3.165730e+00 # Ow SPCE
	+ 333 109 4 0.424 3.549606e+00 9.506708e+00 2.438626e+00 # Hw SPCE
	+ 334 110 4 0.424 -4.849530e-01 -1.065311e+01 -1.005431e+01 # Hw SPCE
	+ 335 110 5 -0.848 -2.680630e-01 -1.140224e+01 -1.068022e+01 # Ow SPCE
	+ 336 110 4 0.424 3.334450e-01 -1.106713e+01 -1.140540e+01 # Hw SPCE
	+ 337 111 4 0.424 1.010443e+01 1.140009e+01 -6.712529e+00 # Hw SPCE
	+ 338 111 5 -0.848 1.108152e+01 1.138839e+01 -6.500022e+00 # Ow SPCE
	+ 339 111 4 0.424 1.140011e+01 1.044190e+01 -6.448459e+00 # Hw SPCE
	+ 340 112 4 0.424 -1.138796e+01 7.707107e+00 8.385374e+00 # Hw SPCE
	+ 341 112 5 -0.848 -1.140040e+01 6.715968e+00 8.517616e+00 # Ow SPCE
	+ 342 112 4 0.424 -1.047119e+01 6.356540e+00 8.431651e+00 # Hw SPCE
	+ 343 113 4 0.424 -2.159535e+00 -4.409762e+00 2.504818e+00 # Hw SPCE
	+ 344 113 5 -0.848 -1.392233e+00 -4.957612e+00 2.171491e+00 # Ow SPCE
	+ 345 113 4 0.424 -9.375120e-01 -5.399598e+00 2.944716e+00 # Hw SPCE
	+ 346 114 4 0.424 7.146249e+00 4.439356e+00 4.953770e+00 # Hw SPCE
	+ 347 114 5 -0.848 8.126562e+00 4.592177e+00 4.828745e+00 # Ow SPCE
	+ 348 114 4 0.424 8.267537e+00 5.318872e+00 4.156406e+00 # Hw SPCE
	+ 349 115 4 0.424 4.467015e+00 1.035660e+01 -3.622430e-01 # Hw SPCE
	+ 350 115 5 -0.848 4.792130e+00 1.128461e+01 -5.441690e-01 # Ow SPCE
	+ 351 115 4 0.424 4.944198e+00 1.139802e+01 -1.526010e+00 # Hw SPCE
	+ 352 116 4 0.424 7.529716e+00 7.105960e-01 -1.140024e+01 # Hw SPCE
	+ 353 116 5 -0.848 8.162824e+00 1.484660e+00 -1.140086e+01 # Ow SPCE
	+ 354 116 4 0.424 7.841186e+00 2.178849e+00 -1.075693e+01 # Hw SPCE
	+ 355 117 4 0.424 -1.952921e+00 -7.484117e+00 -4.888144e+00 # Hw SPCE
	+ 356 117 5 -0.848 -1.381223e+00 -8.191617e+00 -5.303601e+00 # Ow SPCE
	+ 357 117 4 0.424 -6.418390e-01 -8.434102e+00 -4.675500e+00 # Hw SPCE
	+ 358 118 4 0.424 -1.140029e+01 1.140033e+01 2.269412e+00 # Hw SPCE
	+ 359 118 5 -0.848 -1.139985e+01 1.082277e+01 1.453061e+00 # Ow SPCE
	+ 360 118 4 0.424 -1.139708e+01 1.139993e+01 6.364350e-01 # Hw SPCE
	+ 361 119 4 0.424 -6.635545e+00 1.139461e+01 -2.139949e+00 # Hw SPCE
	+ 362 119 5 -0.848 -5.798468e+00 1.140073e+01 -2.687000e+00 # Ow SPCE
	+ 363 119 4 0.424 -5.003945e+00 1.136252e+01 -2.080969e+00 # Hw SPCE
	+ 364 120 4 0.424 -7.686730e-01 1.140008e+01 -7.199619e+00 # Hw SPCE
	+ 365 120 5 -0.848 -8.449850e-01 1.042341e+01 -6.998910e+00 # Ow SPCE
	+ 366 120 4 0.424 -5.917600e-01 9.895721e+00 -7.809728e+00 # Hw SPCE
	+ 367 121 4 0.424 1.140001e+01 2.225868e+00 -1.136294e+01 # Hw SPCE
	+ 368 121 5 -0.848 1.080961e+01 3.032837e+00 -1.137799e+01 # Ow SPCE
	+ 369 121 4 0.424 1.137376e+01 3.858216e+00 -1.140003e+01 # Hw SPCE
	+ 370 122 4 0.424 -7.088110e+00 -1.114087e+01 -8.577976e+00 # Hw SPCE
	+ 371 122 5 -0.848 -6.351790e+00 -1.066555e+01 -9.059538e+00 # Ow SPCE
	+ 372 122 4 0.424 -6.672026e+00 -9.764466e+00 -9.351928e+00 # Hw SPCE
	+ 373 123 4 0.424 2.964767e+00 -6.881170e-01 8.778067e+00 # Hw SPCE
	+ 374 123 5 -0.848 3.329717e+00 1.976220e-01 8.491224e+00 # Ow SPCE
	+ 375 123 4 0.424 2.580880e+00 7.800610e-01 8.174985e+00 # Hw SPCE
	+ 376 124 4 0.424 3.885719e+00 5.288583e+00 8.672340e+00 # Hw SPCE
	+ 377 124 5 -0.848 3.013506e+00 4.899688e+00 8.375685e+00 # Ow SPCE
	+ 378 124 4 0.424 3.122310e+00 3.918036e+00 8.219094e+00 # Hw SPCE
	+ 379 125 4 0.424 -9.520000e+00 6.383276e+00 4.935255e+00 # Hw SPCE
	+ 380 125 5 -0.848 -9.154714e+00 6.968442e+00 5.659235e+00 # Ow SPCE
	+ 381 125 4 0.424 -9.797185e+00 7.712552e+00 5.842349e+00 # Hw SPCE
	+ 382 126 4 0.424 -3.330122e+00 8.381273e+00 2.907519e+00 # Hw SPCE
	+ 383 126 5 -0.848 -2.830684e+00 7.518590e+00 2.827896e+00 # Ow SPCE
	+ 384 126 4 0.424 -3.057422e+00 7.081277e+00 1.957639e+00 # Hw SPCE
	+ 385 127 4 0.424 4.676970e-01 -8.488069e+00 7.378499e+00 # Hw SPCE
	+ 386 127 5 -0.848 1.286254e+00 -8.500938e+00 7.952781e+00 # Ow SPCE
	+ 387 127 4 0.424 2.015353e+00 -7.982855e+00 7.505563e+00 # Hw SPCE
	+ 388 128 4 0.424 1.136362e+01 3.159152e+00 -5.093140e-01 # Hw SPCE
	+ 389 128 5 -0.848 1.140006e+01 4.123091e+00 -7.729280e-01 # Ow SPCE
	+ 390 128 4 0.424 1.054755e+01 4.573594e+00 -5.078670e-01 # Hw SPCE
	+ 391 129 4 0.424 -4.357929e+00 -2.871212e+00 -1.129448e+01 # Hw SPCE
	+ 392 129 5 -0.848 -5.260442e+00 -2.453755e+00 -1.140031e+01 # Ow SPCE
	+ 393 129 4 0.424 -5.967288e+00 -3.140997e+00 -1.123277e+01 # Hw SPCE
	+ 394 130 4 0.424 -4.757992e+00 1.140020e+01 2.367035e+00 # Hw SPCE
	+ 395 130 5 -0.848 -4.878017e+00 1.088828e+01 1.516428e+00 # Ow SPCE
	+ 396 130 4 0.424 -5.477741e+00 1.140000e+01 9.012290e-01 # Hw SPCE
	+ 397 131 4 0.424 -8.041038e+00 1.140037e+01 -5.253733e+00 # Hw SPCE
	+ 398 131 5 -0.848 -8.799116e+00 1.082547e+01 -5.561649e+00 # Ow SPCE
	+ 399 131 4 0.424 -9.590946e+00 1.140032e+01 -5.767941e+00 # Hw SPCE
	+ 400 132 4 0.424 -6.120714e+00 4.159311e+00 -1.140011e+01 # Hw SPCE
	+ 401 132 5 -0.848 -6.923943e+00 4.412485e+00 -1.086092e+01 # Ow SPCE
	+ 402 132 4 0.424 -7.511903e+00 5.014424e+00 -1.140127e+01 # Hw SPCE
	+ 403 133 4 0.424 1.039040e+01 3.302924e+00 -4.473184e+00 # Hw SPCE
	+ 404 133 5 -0.848 1.122687e+01 3.432903e+00 -3.940817e+00 # Ow SPCE
	+ 405 133 4 0.424 1.140002e+01 4.411035e+00 -3.825589e+00 # Hw SPCE
	+ 406 134 4 0.424 -1.125356e+01 -6.348650e+00 -3.826049e+00 # Hw SPCE
	+ 407 134 5 -0.848 -1.140018e+01 -5.368710e+00 -3.961034e+00 # Ow SPCE
	+ 408 134 4 0.424 -1.110824e+01 -5.111799e+00 -4.882319e+00 # Hw SPCE
	+ 409 135 4 0.424 2.756743e+00 -9.514881e+00 -4.607770e-01 # Hw SPCE
	+ 410 135 5 -0.848 3.016599e+00 -8.892250e+00 2.773320e-01 # Ow SPCE
	+ 411 135 4 0.424 2.787894e+00 -9.306063e+00 1.158498e+00 # Hw SPCE
	+ 412 136 4 0.424 2.798874e+00 1.140004e+01 -4.823952e+00 # Hw SPCE
	+ 413 136 5 -0.848 2.279425e+00 1.135507e+01 -5.677269e+00 # Ow SPCE
	+ 414 136 4 0.424 2.021216e+00 1.040656e+01 -5.860717e+00 # Hw SPCE
	+ 415 137 4 0.424 -8.402027e+00 -3.135750e+00 9.324380e-01 # Hw SPCE
	+ 416 137 5 -0.848 -8.434858e+00 -3.360240e+00 1.906361e+00 # Ow SPCE
	+ 417 137 4 0.424 -7.869177e+00 -2.712687e+00 2.416929e+00 # Hw SPCE
	+ 418 138 4 0.424 4.900490e-01 -5.002430e+00 8.600425e+00 # Hw SPCE
	+ 419 138 5 -0.848 -1.060480e-01 -5.805301e+00 8.592297e+00 # Ow SPCE
	+ 420 138 4 0.424 -1.061719e+00 -5.510880e+00 8.589437e+00 # Hw SPCE
	+ 421 139 4 0.424 -2.328769e+00 -1.140060e+01 6.279228e+00 # Hw SPCE
	+ 422 139 5 -0.848 -2.436069e+00 -1.055328e+01 6.799353e+00 # Ow SPCE
	+ 423 139 4 0.424 -2.006025e+00 -9.799990e+00 6.301740e+00 # Hw SPCE
	+ 424 140 4 0.424 -1.508283e+00 7.219372e+00 -8.808187e+00 # Hw SPCE
	+ 425 140 5 -0.848 -8.822710e-01 6.473412e+00 -8.580915e+00 # Ow SPCE
	+ 426 140 4 0.424 -5.910710e-01 6.015118e+00 -9.420659e+00 # Hw SPCE
	+ 427 141 4 0.424 1.140002e+01 -1.140005e+01 1.116636e+01 # Hw SPCE
	+ 428 141 5 -0.848 1.049865e+01 -1.103583e+01 1.140062e+01 # Ow SPCE
	+ 429 141 4 0.424 9.816760e+00 -1.140033e+01 1.076646e+01 # Hw SPCE
	+ 430 142 4 0.424 1.496307e+00 5.163961e+00 -1.140010e+01 # Hw SPCE
	+ 431 142 5 -0.848 2.335858e+00 5.700717e+00 -1.131616e+01 # Ow SPCE
	+ 432 142 4 0.424 3.122683e+00 5.084812e+00 -1.127657e+01 # Hw SPCE
	+ 433 143 4 0.424 -1.096410e+01 -9.970348e+00 1.358630e+00 # Hw SPCE
	+ 434 143 5 -0.848 -1.091566e+01 -1.042029e+01 4.668870e-01 # Ow SPCE
	+ 435 143 4 0.424 -1.140034e+01 -9.868372e+00 -2.116930e-01 # Hw SPCE
	+ 436 144 4 0.424 -8.721050e+00 9.288666e+00 -1.120050e+01 # Hw SPCE
	+ 437 144 5 -0.848 -8.383119e+00 8.350478e+00 -1.112563e+01 # Ow SPCE
	+ 438 144 4 0.424 -7.422077e+00 8.319449e+00 -1.140028e+01 # Hw SPCE
	+ 439 145 4 0.424 -3.173660e-01 -7.973446e+00 -1.139868e+01 # Hw SPCE
	+ 440 145 5 -0.848 5.760640e-01 -7.524244e+00 -1.139940e+01 # Ow SPCE
	+ 441 145 4 0.424 1.297370e+00 -8.216860e+00 -1.140067e+01 # Hw SPCE
	+ 442 146 4 0.424 -7.327533e+00 1.408437e+00 -7.704785e+00 # Hw SPCE
	+ 443 146 5 -0.848 -7.408420e+00 2.154631e+00 -8.365582e+00 # Ow SPCE
	+ 444 146 4 0.424 -6.498386e+00 2.507894e+00 -8.582473e+00 # Hw SPCE
	+ 445 147 4 0.424 4.309441e+00 -7.191998e+00 5.399431e+00 # Hw SPCE
	+ 446 147 5 -0.848 4.866255e+00 -7.634946e+00 6.102108e+00 # Ow SPCE
	+ 447 147 4 0.424 5.658668e+00 -8.069842e+00 5.674387e+00 # Hw SPCE
	+ 448 148 4 0.424 4.147055e+00 -3.618714e+00 3.362691e+00 # Hw SPCE
	+ 449 148 5 -0.848 4.680517e+00 -3.436159e+00 4.188580e+00 # Ow SPCE
	+ 450 148 4 0.424 4.760295e+00 -4.275579e+00 4.726176e+00 # Hw SPCE
	+ 451 149 4 0.424 -2.538151e+00 -1.140087e+01 -7.999485e+00 # Hw SPCE
	+ 452 149 5 -0.848 -3.503830e+00 -1.118644e+01 -8.146067e+00 # Ow SPCE
	+ 453 149 4 0.424 -4.022100e+00 -1.139994e+01 -7.317928e+00 # Hw SPCE
	+ 454 150 4 0.424 -8.432119e+00 1.036793e+01 6.130631e+00 # Hw SPCE
	+ 455 150 5 -0.848 -8.146641e+00 1.131530e+01 5.985779e+00 # Ow SPCE
	+ 456 150 4 0.424 -7.168098e+00 1.140092e+01 6.173194e+00 # Hw SPCE
	+ 457 151 4 0.424 1.011370e+01 8.276075e+00 -8.486590e+00 # Hw SPCE
	+ 458 151 5 -0.848 1.111215e+01 8.230449e+00 -8.454992e+00 # Ow SPCE
	+ 459 151 4 0.424 1.140051e+01 7.274610e+00 -8.398205e+00 # Hw SPCE
	+ 460 152 4 0.424 -9.754944e+00 -1.102217e+01 -7.209974e+00 # Hw SPCE
	+ 461 152 5 -0.848 -1.003818e+01 -1.140530e+01 -8.089172e+00 # Ow SPCE
	+ 462 152 4 0.424 -1.063791e+01 -1.075665e+01 -8.557744e+00 # Hw SPCE
	+ 463 153 4 0.424 -8.391031e+00 -1.139801e+01 5.099481e+00 # Hw SPCE
	+ 464 153 5 -0.848 -8.487482e+00 -1.040415e+01 5.153835e+00 # Ow SPCE
	+ 465 153 4 0.424 -8.301433e+00 -1.010185e+01 6.088714e+00 # Hw SPCE
	+ 466 154 4 0.424 -8.327358e+00 1.140001e+01 1.838832e+00 # Hw SPCE
	+ 467 154 5 -0.848 -8.044216e+00 1.115609e+01 2.766372e+00 # Ow SPCE
	+ 468 154 4 0.424 -8.681087e+00 1.048352e+01 3.143264e+00 # Hw SPCE
	+ 469 155 4 0.424 -1.036577e+01 -2.397850e-01 7.689962e+00 # Hw SPCE
	+ 470 155 5 -0.848 -1.087597e+01 -2.374900e-02 8.522443e+00 # Ow SPCE
	+ 471 155 4 0.424 -1.139668e+01 8.188560e-01 8.385040e+00 # Hw SPCE
	+ 472 156 4 0.424 -4.114567e+00 6.196179e+00 -7.731318e+00 # Hw SPCE
	+ 473 156 5 -0.848 -4.953877e+00 5.658620e+00 -7.650154e+00 # Ow SPCE
	+ 474 156 4 0.424 -5.342861e+00 5.508665e+00 -8.559112e+00 # Hw SPCE
	+ 475 157 4 0.424 -6.331206e+00 -1.105387e+01 -4.232885e+00 # Hw SPCE
	+ 476 157 5 -0.848 -7.111558e+00 -1.140208e+01 -4.752306e+00 # Ow SPCE
	+ 477 157 4 0.424 -7.674284e+00 -1.063578e+01 -5.062322e+00 # Hw SPCE
	+ 478 158 4 0.424 3.635489e+00 -1.140007e+01 4.467828e+00 # Hw SPCE
	+ 479 158 5 -0.848 3.282211e+00 -1.064470e+01 3.915910e+00 # Ow SPCE
	+ 480 158 4 0.424 3.851897e+00 -9.834826e+00 4.055755e+00 # Hw SPCE
	+ 481 159 4 0.424 -3.474551e+00 7.270176e+00 5.994569e+00 # Hw SPCE
	+ 482 159 5 -0.848 -3.284356e+00 6.289932e+00 6.048864e+00 # Ow SPCE
	+ 483 159 4 0.424 -2.300348e+00 6.146692e+00 6.154746e+00 # Hw SPCE
	+ 484 160 4 0.424 -1.140004e+01 2.269042e+00 -1.597882e+00 # Hw SPCE
	+ 485 160 5 -0.848 -1.100357e+01 2.527199e+00 -7.168760e-01 # Ow SPCE
	+ 486 160 4 0.424 -1.139785e+01 1.958976e+00 5.389000e-03 # Hw SPCE
	+ 487 161 4 0.424 1.300578e+00 -8.256782e+00 4.063457e+00 # Hw SPCE
	+ 488 161 5 -0.848 3.474590e-01 -7.954196e+00 4.066121e+00 # Ow SPCE
	+ 489 161 4 0.424 -2.552060e-01 -8.751314e+00 4.103497e+00 # Hw SPCE
	+ 490 162 4 0.424 -6.080730e-01 -1.140000e+01 2.739772e+00 # Hw SPCE
	+ 491 162 5 -0.848 3.503130e-01 -1.136107e+01 2.456964e+00 # Ow SPCE
	+ 492 162 4 0.424 4.050860e-01 -1.139663e+01 1.459099e+00 # Hw SPCE
	+ 493 163 4 0.424 -3.823901e+00 6.371429e+00 -1.138270e+01 # Hw SPCE
	+ 494 163 5 -0.848 -2.989535e+00 6.922369e+00 -1.140000e+01 # Ow SPCE
	+ 495 163 4 0.424 -3.227267e+00 7.890035e+00 -1.131570e+01 # Hw SPCE
	+ 496 164 4 0.424 2.164843e+00 -2.243190e-01 -3.052039e+00 # Hw SPCE
	+ 497 164 5 -0.848 3.000157e+00 -3.069450e-01 -3.595567e+00 # Ow SPCE
	+ 498 164 4 0.424 3.786709e+00 -4.024890e-01 -2.985480e+00 # Hw SPCE
	+ 499 165 4 0.424 -7.218471e+00 7.845856e+00 8.001155e+00 # Hw SPCE
	+ 500 165 5 -0.848 -6.915591e+00 6.895322e+00 8.070064e+00 # Ow SPCE
	+ 501 165 4 0.424 -5.916319e+00 6.864725e+00 8.092845e+00 # Hw SPCE
	+ 502 166 4 0.424 -1.140035e+01 -3.955556e+00 4.924624e+00 # Hw SPCE
	+ 503 166 5 -0.848 -1.128958e+01 -4.943740e+00 5.030553e+00 # Ow SPCE
	+ 504 166 4 0.424 -1.031707e+01 -5.163891e+00 5.106426e+00 # Hw SPCE
	+ 505 167 4 0.424 -8.191941e+00 -1.140000e+01 -1.135544e+01 # Hw SPCE
	+ 506 167 5 -0.848 -9.008077e+00 -1.082213e+01 -1.135515e+01 # Ow SPCE
	+ 507 167 4 0.424 -9.824321e+00 -1.139812e+01 -1.139966e+01 # Hw SPCE
	+ 508 168 4 0.424 -7.808442e+00 3.723137e+00 8.404209e+00 # Hw SPCE
	+ 509 168 5 -0.848 -8.787520e+00 3.520481e+00 8.422608e+00 # Ow SPCE
	+ 510 168 4 0.424 -8.922013e+00 2.532940e+00 8.504302e+00 # Hw SPCE
	+ 511 169 4 0.424 5.982760e+00 1.140005e+01 -1.037907e+01 # Hw SPCE
	+ 512 169 5 -0.848 5.580743e+00 1.096198e+01 -1.118311e+01 # Ow SPCE
	+ 513 169 4 0.424 4.708377e+00 1.140001e+01 -1.140014e+01 # Hw SPCE
	+ 514 170 4 0.424 -6.474995e+00 1.127651e+01 -1.125933e+01 # Hw SPCE
	+ 515 170 5 -0.848 -5.492036e+00 1.139477e+01 -1.140006e+01 # Ow SPCE
	+ 516 170 4 0.424 -5.036260e+00 1.050738e+01 -1.133077e+01 # Hw SPCE
	+ 517 171 4 0.424 7.202793e+00 -9.648065e+00 1.135822e+01 # Hw SPCE
	+ 518 171 5 -0.848 6.954346e+00 -1.051751e+01 1.093120e+01 # Ow SPCE
	+ 519 171 4 0.424 7.091583e+00 -1.045459e+01 9.942667e+00 # Hw SPCE
	+ 520 172 4 0.424 3.556149e+00 -5.244043e+00 7.632370e+00 # Hw SPCE
	+ 521 172 5 -0.848 4.244315e+00 -4.592100e+00 7.950799e+00 # Ow SPCE
	+ 522 172 4 0.424 3.790606e+00 -3.770504e+00 8.295950e+00 # Hw SPCE
	+ 523 173 4 0.424 -5.596773e+00 8.461452e+00 -9.024142e+00 # Hw SPCE
	+ 524 173 5 -0.848 -6.447932e+00 8.768931e+00 -8.598719e+00 # Ow SPCE
	+ 525 173 4 0.424 -6.323062e+00 8.828321e+00 -7.608326e+00 # Hw SPCE
	+ 526 174 4 0.424 1.479800e-02 -5.867523e+00 -6.786711e+00 # Hw SPCE
	+ 527 174 5 -0.848 -2.912490e-01 -4.915507e+00 -6.786122e+00 # Ow SPCE
	+ 528 174 4 0.424 4.769770e-01 -4.318574e+00 -6.554825e+00 # Hw SPCE
	+ 529 175 4 0.424 8.172013e+00 -1.139997e+01 5.204881e+00 # Hw SPCE
	+ 530 175 5 -0.848 7.474911e+00 -1.086352e+01 4.729199e+00 # Ow SPCE
	+ 531 175 4 0.424 6.628422e+00 -1.139285e+01 4.672057e+00 # Hw SPCE
	+ 532 176 4 0.424 -4.495969e+00 -1.040336e+01 -1.140149e+01 # Hw SPCE
	+ 533 176 5 -0.848 -4.208667e+00 -1.135207e+01 -1.126954e+01 # Ow SPCE
	+ 534 176 4 0.424 -3.209841e+00 -1.140027e+01 -1.126486e+01 # Hw SPCE
	+ 535 177 4 0.424 1.013316e+01 1.137568e+01 5.509094e+00 # Hw SPCE
	+ 536 177 5 -0.848 1.074585e+01 1.124888e+01 6.289180e+00 # Ow SPCE
	+ 537 177 4 0.424 1.139997e+01 1.052075e+01 6.084349e+00 # Hw SPCE
	+ 538 178 4 0.424 1.043073e+01 -3.188439e+00 8.282760e+00 # Hw SPCE
	+ 539 178 5 -0.848 9.945393e+00 -3.167818e+00 7.408674e+00 # Ow SPCE
	+ 540 178 4 0.424 9.264493e+00 -2.435577e+00 7.422688e+00 # Hw SPCE
	+ 541 179 4 0.424 8.446303e+00 4.790818e+00 -2.637990e+00 # Hw SPCE
	+ 542 179 5 -0.848 7.599358e+00 4.383371e+00 -2.296420e+00 # Ow SPCE
	+ 543 179 4 0.424 7.800319e+00 3.818555e+00 -1.496047e+00 # Hw SPCE
	+ 544 180 4 0.424 9.898086e+00 8.303335e+00 3.423998e+00 # Hw SPCE
	+ 545 180 5 -0.848 1.008763e+01 9.282959e+00 3.357586e+00 # Ow SPCE
	+ 546 180 4 0.424 9.456326e+00 9.701072e+00 2.704410e+00 # Hw SPCE
	+ 547 181 4 0.424 1.136040e+01 -4.746991e+00 -1.130817e+01 # Hw SPCE
	+ 548 181 5 -0.848 1.081304e+01 -5.578817e+00 -1.140014e+01 # Ow SPCE
	+ 549 181 4 0.424 1.140174e+01 -6.379321e+00 -1.128776e+01 # Hw SPCE
	+ 550 182 4 0.424 -3.456180e+00 1.048988e+01 -8.474518e+00 # Hw SPCE
	+ 551 182 5 -0.848 -3.869959e+00 1.140016e+01 -8.461040e+00 # Ow SPCE
	+ 552 182 4 0.424 -4.866069e+00 1.131331e+01 -8.446124e+00 # Hw SPCE
	+ 553 183 4 0.424 -4.764958e+00 -1.745030e+00 1.030544e+01 # Hw SPCE
	+ 554 183 5 -0.848 -4.566737e+00 -2.629203e+00 1.072846e+01 # Ow SPCE
	+ 555 183 4 0.424 -5.275988e+00 -2.843937e+00 1.139991e+01 # Hw SPCE
	+ 556 184 4 0.424 3.267922e+00 -6.502869e+00 2.207108e+00 # Hw SPCE
	+ 557 184 5 -0.848 2.347514e+00 -6.412762e+00 1.826674e+00 # Ow SPCE
	+ 558 184 4 0.424 2.115954e+00 -5.443786e+00 1.740267e+00 # Hw SPCE
	+ 559 185 4 0.424 4.960580e+00 -1.065466e+01 7.053928e+00 # Hw SPCE
	+ 560 185 5 -0.848 5.284643e+00 -1.134521e+01 7.700558e+00 # Ow SPCE
	+ 561 185 4 0.424 4.652858e+00 -1.140037e+01 8.473737e+00 # Hw SPCE
	+ 562 186 4 0.424 -1.139819e+01 -8.992285e+00 -5.727205e+00 # Hw SPCE
	+ 563 186 5 -0.848 -1.140318e+01 -8.581554e+00 -6.638947e+00 # Ow SPCE
	+ 564 186 4 0.424 -1.139583e+01 -7.585056e+00 -6.555653e+00 # Hw SPCE
	+ 565 187 4 0.424 6.213618e+00 -8.248315e+00 4.943870e-01 # Hw SPCE
	+ 566 187 5 -0.848 6.503408e+00 -8.712016e+00 -3.428730e-01 # Ow SPCE
	+ 567 187 4 0.424 5.735097e+00 -8.758280e+00 -9.812750e-01 # Hw SPCE
	+ 568 188 4 0.424 1.840657e+00 -1.130781e+01 7.017143e+00 # Hw SPCE
	+ 569 188 5 -0.848 8.730620e-01 -1.140010e+01 6.782109e+00 # Ow SPCE
	+ 570 188 4 0.424 7.660150e-01 -1.135944e+01 5.788687e+00 # Hw SPCE
	+ 571 189 4 0.424 -8.432221e+00 3.634493e+00 5.445591e+00 # Hw SPCE
	+ 572 189 5 -0.848 -8.154599e+00 2.687673e+00 5.608247e+00 # Ow SPCE
	+ 573 189 4 0.424 -8.635406e+00 2.085213e+00 4.971170e+00 # Hw SPCE
	+ 574 190 4 0.424 4.578660e-01 7.886280e-01 -5.893742e+00 # Hw SPCE
	+ 575 190 5 -0.848 2.888400e-02 5.331000e-02 -5.369070e+00 # Ow SPCE
	+ 576 190 4 0.424 4.853740e-01 -8.125020e-01 -5.573975e+00 # Hw SPCE
	+ 577 191 4 0.424 -2.086518e+00 -6.834223e+00 5.857251e+00 # Hw SPCE
	+ 578 191 5 -0.848 -2.819818e+00 -6.157720e+00 5.789319e+00 # Ow SPCE
	+ 579 191 4 0.424 -2.434780e+00 -5.238925e+00 5.876271e+00 # Hw SPCE
	+ 580 192 4 0.424 -4.463588e+00 6.056883e+00 -4.717449e+00 # Hw SPCE
	+ 581 192 5 -0.848 -5.457403e+00 6.101324e+00 -4.615686e+00 # Ow SPCE
	+ 582 192 4 0.424 -5.726117e+00 5.647204e+00 -3.766235e+00 # Hw SPCE
	+ 583 193 4 0.424 8.412149e+00 1.140009e+01 1.025201e+01 # Hw SPCE
	+ 584 193 5 -0.848 7.520769e+00 1.140001e+01 1.070526e+01 # Ow SPCE
	+ 585 193 4 0.424 7.500322e+00 1.068133e+01 1.140030e+01 # Hw SPCE
	+ 586 194 4 0.424 6.137809e+00 1.140010e+01 6.952080e+00 # Hw SPCE
	+ 587 194 5 -0.848 6.816344e+00 1.110729e+01 7.625763e+00 # Ow SPCE
	+ 588 194 4 0.424 7.726024e+00 1.140067e+01 7.331816e+00 # Hw SPCE
	+ 589 195 4 0.424 8.169591e+00 -6.177722e+00 -4.473120e-01 # Hw SPCE
	+ 590 195 5 -0.848 8.872578e+00 -6.882675e+00 -5.413840e-01 # Ow SPCE
	+ 591 195 4 0.424 9.054024e+00 -7.293765e+00 3.519700e-01 # Hw SPCE
	+ 592 196 4 0.424 4.891206e+00 6.516236e+00 -1.568636e+00 # Hw SPCE
	+ 593 196 5 -0.848 4.710887e+00 7.422615e+00 -1.186587e+00 # Ow SPCE
	+ 594 196 4 0.424 4.598250e+00 7.350231e+00 -1.955910e-01 # Hw SPCE
	+ 595 197 4 0.424 -1.140011e+01 8.651268e+00 -8.496571e+00 # Hw SPCE
	+ 596 197 5 -0.848 -1.137227e+01 7.930888e+00 -7.803550e+00 # Ow SPCE
	+ 597 197 4 0.424 -1.140048e+01 7.036897e+00 -8.250745e+00 # Hw SPCE
	+ 598 198 4 0.424 6.569637e+00 -3.701280e-01 -6.606994e+00 # Hw SPCE
	+ 599 198 5 -0.848 5.979797e+00 -1.169192e+00 -6.490436e+00 # Ow SPCE
	+ 600 198 4 0.424 5.327131e+00 -9.969260e-01 -5.752634e+00 # Hw SPCE
	+ 601 199 4 0.424 -1.449177e+00 1.140007e+01 -9.769680e-01 # Hw SPCE
	+ 602 199 5 -0.848 -2.340683e+00 1.138295e+01 -5.242820e-01 # Ow SPCE
	+ 603 199 4 0.424 -2.660062e+00 1.043804e+01 -4.526780e-01 # Hw SPCE
	+ 604 200 4 0.424 1.139979e+01 7.469702e+00 -5.389116e+00 # Hw SPCE
	+ 605 200 5 -0.848 1.048281e+01 7.074303e+00 -5.442073e+00 # Ow SPCE
	+ 606 200 4 0.424 9.809058e+00 7.806849e+00 -5.539222e+00 # Hw SPCE
	+ 607 201 4 0.424 5.651620e+00 5.130471e+00 1.140124e+01 # Hw SPCE
	+ 608 201 5 -0.848 5.710661e+00 4.139945e+00 1.127726e+01 # Ow SPCE
	+ 609 201 4 0.424 6.663714e+00 3.849523e+00 1.136296e+01 # Hw SPCE
	+ 610 202 4 0.424 -9.930000e-01 7.616503e+00 1.140113e+01 # Hw SPCE
	+ 611 202 5 -0.848 -3.726900e-02 7.329833e+00 1.133480e+01 # Ow SPCE
	+ 612 202 4 0.424 1.136770e-01 6.873224e+00 1.045803e+01 # Hw SPCE
	+ 613 203 4 0.424 -5.156720e-01 -4.615903e+00 1.140027e+01 # Hw SPCE
	+ 614 203 5 -0.848 -1.171401e+00 -3.912547e+00 1.112584e+01 # Ow SPCE
	+ 615 203 4 0.424 -2.096185e+00 -4.206618e+00 1.136729e+01 # Hw SPCE
	+ 616 204 4 0.424 -9.767353e+00 1.140006e+01 -2.334502e+00 # Hw SPCE
	+ 617 204 5 -0.848 -1.057577e+01 1.103702e+01 -2.797825e+00 # Ow SPCE
	+ 618 204 4 0.424 -1.140008e+01 1.140013e+01 -2.363468e+00 # Hw SPCE
	+ 619 205 4 0.424 -2.898715e+00 -5.657397e+00 -3.266200e-01 # Hw SPCE
	+ 620 205 5 -0.848 -3.648652e+00 -5.021214e+00 -1.453300e-01 # Ow SPCE
	+ 621 205 4 0.424 -3.369605e+00 -4.095544e+00 -4.008050e-01 # Hw SPCE
	+ 622 206 4 0.424 -6.894274e+00 -1.309307e+00 -5.225638e+00 # Hw SPCE
	+ 623 206 5 -0.848 -6.731429e+00 -5.767930e-01 -4.564650e+00 # Ow SPCE
	+ 624 206 4 0.424 -7.253747e+00 2.336670e-01 -4.829864e+00 # Hw SPCE
	+ 625 207 4 0.424 -8.752082e+00 5.063496e+00 -8.479817e+00 # Hw SPCE
	+ 626 207 5 -0.848 -8.638939e+00 6.003107e+00 -8.802816e+00 # Ow SPCE
	+ 627 207 4 0.424 -8.440922e+00 6.601005e+00 -8.026087e+00 # Hw SPCE
	+ 628 208 4 0.424 3.928343e+00 5.639396e+00 -7.062041e+00 # Hw SPCE
	+ 629 208 5 -0.848 3.302655e+00 5.919122e+00 -6.333845e+00 # Ow SPCE
	+ 630 208 4 0.424 3.598502e+00 6.797956e+00 -5.959512e+00 # Hw SPCE
	+ 631 209 4 0.424 1.726709e+00 1.139769e+01 2.755690e-01 # Hw SPCE
	+ 632 209 5 -0.848 1.480195e+00 1.090570e+01 -5.594030e-01 # Ow SPCE
	+ 633 209 4 0.424 1.834515e+00 1.139897e+01 -1.353848e+00 # Hw SPCE
	+ 634 210 4 0.424 -5.310632e+00 -6.217616e+00 -8.667559e+00 # Hw SPCE
	+ 635 210 5 -0.848 -5.555877e+00 -5.249164e+00 -8.623341e+00 # Ow SPCE
	+ 636 210 4 0.424 -4.790770e+00 -4.696181e+00 -8.953221e+00 # Hw SPCE
	+ 637 211 4 0.424 5.830125e+00 5.104574e+00 -9.773166e+00 # Hw SPCE
	+ 638 211 5 -0.848 6.535510e+00 4.913672e+00 -1.045580e+01 # Ow SPCE
	+ 639 211 4 0.424 6.105298e+00 4.586297e+00 -1.129707e+01 # Hw SPCE
	+ 640 212 4 0.424 1.138392e+01 5.798263e+00 2.704306e+00 # Hw SPCE
	+ 641 212 5 -0.848 1.125175e+01 5.006098e+00 3.300131e+00 # Ow SPCE
	+ 642 212 4 0.424 1.140028e+01 4.166976e+00 2.776856e+00 # Hw SPCE
	+ 643 213 4 0.424 8.882770e+00 -1.349445e+00 3.687128e+00 # Hw SPCE
	+ 644 213 5 -0.848 8.340428e+00 -1.719330e+00 4.441482e+00 # Ow SPCE
	+ 645 213 4 0.424 8.208705e+00 -2.701460e+00 4.307061e+00 # Hw SPCE
	+ 646 214 4 0.424 -1.140018e+01 4.730910e-01 -9.517428e+00 # Hw SPCE
	+ 647 214 5 -0.848 -1.080699e+01 -2.093340e-01 -9.944537e+00 # Ow SPCE
	+ 648 214 4 0.424 -9.854524e+00 8.765300e-02 -9.876625e+00 # Hw SPCE
	+ 649 215 4 0.424 -1.139939e+01 7.869598e+00 1.980727e+00 # Hw SPCE
	+ 650 215 5 -0.848 -1.140014e+01 7.707355e+00 2.967478e+00 # Ow SPCE
	+ 651 215 4 0.424 -1.138286e+01 8.583439e+00 3.449327e+00 # Hw SPCE
	+ 652 216 4 0.424 -1.140259e+01 -4.309870e+00 -1.140254e+01 # Hw SPCE
	+ 653 216 5 -0.848 -1.137898e+01 -3.420270e+00 -1.094641e+01 # Ow SPCE
	+ 654 216 4 0.424 -1.071096e+01 -2.830592e+00 -1.140032e+01 # Hw SPCE
	+ 655 217 4 0.424 1.140011e+01 -4.301324e+00 1.451876e+00 # Hw SPCE
	+ 656 217 5 -0.848 1.102530e+01 -5.165870e+00 1.117093e+00 # Ow SPCE
	+ 657 217 4 0.424 1.139450e+01 -5.359485e+00 2.081350e-01 # Hw SPCE
	+ 658 218 4 0.424 -1.140236e+01 -1.443439e+00 -2.755901e+00 # Hw SPCE
	+ 659 218 5 -0.848 -1.085288e+01 -1.981684e+00 -3.394937e+00 # Ow SPCE
	+ 660 218 4 0.424 -1.140190e+01 -2.205255e+00 -4.200291e+00 # Hw SPCE
	+ 661 219 4 0.424 8.988955e+00 -1.140140e+01 -6.327442e+00 # Hw SPCE
	+ 662 219 5 -0.848 8.206436e+00 -1.088525e+01 -6.675657e+00 # Ow SPCE
	+ 663 219 4 0.424 7.366010e+00 -1.140066e+01 -6.508211e+00 # Hw SPCE
	+ 664 220 4 0.424 -9.502637e+00 -5.185330e-01 -6.959670e+00 # Hw SPCE
	+ 665 220 5 -0.848 -1.000009e+01 -1.385907e+00 -6.973964e+00 # Ow SPCE
	+ 666 220 4 0.424 -1.098196e+01 -1.206081e+00 -7.033962e+00 # Hw SPCE
	+ 667 221 4 0.424 5.425145e+00 -4.016868e+00 1.140015e+01 # Hw SPCE
	+ 668 221 5 -0.848 5.873744e+00 -4.910447e+00 1.138353e+01 # Ow SPCE
	+ 669 221 4 0.424 5.183192e+00 -5.628519e+00 1.129687e+01 # Hw SPCE
	+ 670 222 4 0.424 -9.075818e+00 7.844399e+00 -5.370741e+00 # Hw SPCE
	+ 671 222 5 -0.848 -9.921690e+00 8.119924e+00 -4.914030e+00 # Ow SPCE
	+ 672 222 4 0.424 -9.715372e+00 8.418454e+00 -3.982197e+00 # Hw SPCE
	+ 673 223 4 0.424 -2.086717e+00 3.763835e+00 -5.496473e+00 # Hw SPCE
	+ 674 223 5 -0.848 -1.735812e+00 4.699934e+00 -5.472276e+00 # Ow SPCE
	+ 675 223 4 0.424 -1.392721e+00 4.903688e+00 -4.555340e+00 # Hw SPCE
	+ 676 224 4 0.424 -7.761640e-01 1.167007e+00 -2.675656e+00 # Hw SPCE
	+ 677 224 5 -0.848 -6.895410e-01 2.017111e+00 -3.195097e+00 # Ow SPCE
	+ 678 224 4 0.424 7.028800e-02 2.554942e+00 -2.829861e+00 # Hw SPCE
	+ 679 225 4 0.424 -1.140001e+01 -7.042370e-01 4.912473e+00 # Hw SPCE
	+ 680 225 5 -0.848 -1.109553e+01 1.505120e-01 4.492119e+00 # Ow SPCE
	+ 681 225 4 0.424 -1.140000e+01 9.229920e-01 5.049409e+00 # Hw SPCE
	+ 682 226 4 0.424 -1.899110e+00 1.057972e+01 -1.140001e+01 # Hw SPCE
	+ 683 226 5 -0.848 -1.350201e+00 1.078688e+01 -1.059021e+01 # Ow SPCE
	+ 684 226 4 0.424 -6.017140e-01 1.140003e+01 -1.084281e+01 # Hw SPCE
	+ 685 227 4 0.424 -6.024164e+00 -8.262907e+00 -6.593159e+00 # Hw SPCE
	+ 686 227 5 -0.848 -5.449720e+00 -8.996643e+00 -6.230330e+00 # Ow SPCE
	+ 687 227 4 0.424 -4.505205e+00 -8.676063e+00 -6.158775e+00 # Hw SPCE
	+ 688 228 4 0.424 1.043821e+01 -9.428910e-01 -4.200440e+00 # Hw SPCE
	+ 689 228 5 -0.848 1.134389e+01 -6.490310e-01 -3.894823e+00 # Ow SPCE
	+ 690 228 4 0.424 1.140113e+01 3.485960e-01 -3.933069e+00 # Hw SPCE
	+ 691 229 4 0.424 2.768117e+00 -1.023852e+01 -3.680195e+00 # Hw SPCE
	+ 692 229 5 -0.848 2.621563e+00 -1.121178e+01 -3.857122e+00 # Ow SPCE
	+ 693 229 4 0.424 1.769616e+00 -1.133338e+01 -4.366436e+00 # Hw SPCE
	+ 694 230 4 0.424 -7.869948e+00 -8.567265e+00 2.707568e+00 # Hw SPCE
	+ 695 230 5 -0.848 -8.470148e+00 -8.016170e+00 3.287269e+00 # Ow SPCE
	+ 696 230 4 0.424 -7.934288e+00 -7.601205e+00 4.022563e+00 # Hw SPCE
	+ 697 231 4 0.424 1.686921e+00 3.859878e+00 -8.682859e+00 # Hw SPCE
	+ 698 231 5 -0.848 1.327164e+00 3.240389e+00 -7.985143e+00 # Ow SPCE
	+ 699 231 4 0.424 9.872890e-01 3.772842e+00 -7.209915e+00 # Hw SPCE
	+ 700 232 4 0.424 -4.745274e+00 -1.733699e+00 4.298609e+00 # Hw SPCE
	+ 701 232 5 -0.848 -5.084655e+00 -1.941380e+00 3.381172e+00 # Ow SPCE
	+ 702 232 4 0.424 -4.324303e+00 -1.921009e+00 2.731980e+00 # Hw SPCE
	+ 703 233 4 0.424 -6.035273e+00 -2.062122e+00 -8.105313e+00 # Hw SPCE
	+ 704 233 5 -0.848 -6.405438e+00 -1.299851e+00 -8.636275e+00 # Ow SPCE
	+ 705 233 4 0.424 -5.654029e+00 -7.333060e-01 -8.974524e+00 # Hw SPCE
	+ 706 234 4 0.424 -6.109037e+00 4.030177e+00 1.234082e+00 # Hw SPCE
	+ 707 234 5 -0.848 -5.223554e+00 3.620558e+00 1.014692e+00 # Ow SPCE
	+ 708 234 4 0.424 -4.490313e+00 4.218688e+00 1.338106e+00 # Hw SPCE
	+ 709 235 4 0.424 7.699360e-01 -9.513384e+00 -7.091606e+00 # Hw SPCE
	+ 710 235 5 -0.848 3.193200e-02 -1.018633e+01 -7.041665e+00 # Ow SPCE
	+ 711 235 4 0.424 4.207620e-01 -1.110762e+01 -7.035816e+00 # Hw SPCE
	+ 712 236 4 0.424 -4.121670e-01 -1.029228e+01 -2.012273e+00 # Hw SPCE
	+ 713 236 5 -0.848 -1.819600e-01 -1.126542e+01 -2.014353e+00 # Ow SPCE
	+ 714 236 4 0.424 6.993940e-01 -1.140040e+01 -1.561591e+00 # Hw SPCE
	+ 715 237 4 0.424 3.855932e+00 1.743505e+00 1.138551e+01 # Hw SPCE
	+ 716 237 5 -0.848 3.179214e+00 1.007288e+00 1.139158e+01 # Ow SPCE
	+ 717 237 4 0.424 2.259567e+00 1.399943e+00 1.140004e+01 # Hw SPCE
	+ 718 238 4 0.424 -1.140002e+01 7.442900e+00 -1.139962e+01 # Hw SPCE
	+ 719 238 5 -0.848 -1.082266e+01 6.626408e+00 -1.140000e+01 # Ow SPCE
	+ 720 238 4 0.424 -1.140002e+01 5.809920e+00 -1.140001e+01 # Hw SPCE
	+ 721 239 4 0.424 -6.286107e+00 9.534770e-01 8.390850e+00 # Hw SPCE
	+ 722 239 5 -0.848 -6.391744e+00 2.599100e-01 7.678246e+00 # Ow SPCE
	+ 723 239 4 0.424 -7.332069e+00 2.719510e-01 7.338181e+00 # Hw SPCE
	+ 724 240 4 0.424 -8.677332e+00 -4.734693e+00 -2.873439e+00 # Hw SPCE
	+ 725 240 5 -0.848 -8.392785e+00 -3.836297e+00 -2.538899e+00 # Ow SPCE
	+ 726 240 4 0.424 -8.138924e+00 -3.257203e+00 -3.313628e+00 # Hw SPCE
	+ 727 241 4 0.424 -1.870245e+00 -2.260831e+00 -7.183360e+00 # Hw SPCE
	+ 728 241 5 -0.848 -2.032387e+00 -2.057619e+00 -8.148976e+00 # Ow SPCE
	+ 729 241 4 0.424 -2.968790e+00 -2.312208e+00 -8.390499e+00 # Hw SPCE
	+ 730 242 4 0.424 -1.140006e+01 -1.096966e+01 5.846097e+00 # Hw SPCE
	+ 731 242 5 -0.848 -1.138678e+01 -1.140080e+01 4.943907e+00 # Ow SPCE
	+ 732 242 4 0.424 -1.140015e+01 -1.069408e+01 4.236538e+00 # Hw SPCE
	+ 733 243 4 0.424 -7.688029e+00 1.496693e+00 -1.140004e+01 # Hw SPCE
	+ 734 243 5 -0.848 -7.105297e+00 6.840280e-01 -1.140003e+01 # Ow SPCE
	+ 735 243 4 0.424 -6.144872e+00 9.625650e-01 -1.140002e+01 # Hw SPCE
	+ 736 244 4 0.424 -1.090146e+01 -4.059128e+00 -7.994169e+00 # Hw SPCE
	+ 737 244 5 -0.848 -1.140255e+01 -4.923489e+00 -8.036458e+00 # Ow SPCE
	+ 738 244 4 0.424 -1.096351e+01 -5.531255e+00 -8.698170e+00 # Hw SPCE
	+ 739 245 4 0.424 7.020026e+00 4.825968e+00 -5.276971e+00 # Hw SPCE
	+ 740 245 5 -0.848 6.441676e+00 5.546392e+00 -4.894216e+00 # Ow SPCE
	+ 741 245 4 0.424 5.647688e+00 5.134225e+00 -4.447338e+00 # Hw SPCE
	+ 742 246 4 0.424 1.140047e+01 -1.938165e+00 -1.025519e+01 # Hw SPCE
	+ 743 246 5 -0.848 1.126500e+01 -1.749634e+00 -1.122787e+01 # Ow SPCE
	+ 744 246 4 0.424 1.139929e+01 -7.737750e-01 -1.140010e+01 # Hw SPCE
	+ 745 247 4 0.424 7.426056e+00 6.374272e+00 2.954300e-02 # Hw SPCE
	+ 746 247 5 -0.848 8.261898e+00 6.552142e+00 5.488980e-01 # Ow SPCE
	+ 747 247 4 0.424 8.413690e+00 5.809212e+00 1.200829e+00 # Hw SPCE
	+ 748 248 4 0.424 -8.982705e+00 1.014419e+01 9.077531e+00 # Hw SPCE
	+ 749 248 5 -0.848 -8.905075e+00 1.114117e+01 9.075464e+00 # Ow SPCE
	+ 750 248 4 0.424 -7.939233e+00 1.140028e+01 9.072276e+00 # Hw SPCE
	+ 751 249 4 0.424 -1.138663e+01 2.809990e+00 -1.139847e+01 # Hw SPCE
	+ 752 249 5 -0.848 -1.038776e+01 2.857652e+00 -1.140005e+01 # Ow SPCE
	+ 753 249 4 0.424 -1.007194e+01 3.260737e+00 -1.054111e+01 # Hw SPCE
	+ 754 250 4 0.424 -8.365611e+00 -2.248412e+00 8.674125e+00 # Hw SPCE
	+ 755 250 5 -0.848 -7.536392e+00 -2.068755e+00 9.203388e+00 # Ow SPCE
	+ 756 250 4 0.424 -7.726250e+00 -1.370487e+00 9.893588e+00 # Hw SPCE
	+ 757 251 4 0.424 -8.425153e+00 -3.332753e+00 -9.523422e+00 # Hw SPCE
	+ 758 251 5 -0.848 -8.261420e+00 -4.319256e+00 -9.525440e+00 # Ow SPCE
	+ 759 251 4 0.424 -8.613547e+00 -4.713837e+00 -1.037415e+01 # Hw SPCE
	+ 760 252 4 0.424 7.348343e+00 2.986877e+00 -7.909178e+00 # Hw SPCE
	+ 761 252 5 -0.848 8.053165e+00 2.291956e+00 -7.766660e+00 # Ow SPCE
	+ 762 252 4 0.424 8.296583e+00 2.257996e+00 -6.797333e+00 # Hw SPCE
	+ 763 253 4 0.424 1.139751e+01 -1.140063e+01 3.756773e+00 # Hw SPCE
	+ 764 253 5 -0.848 1.082583e+01 -1.062956e+01 4.037187e+00 # Ow SPCE
	+ 765 253 4 0.424 1.140022e+01 -9.823706e+00 4.180968e+00 # Hw SPCE
	+ 766 254 4 0.424 5.629920e+00 -1.085241e+01 1.864418e+00 # Hw SPCE
	+ 767 254 5 -0.848 4.921467e+00 -1.140068e+01 1.420007e+00 # Ow SPCE
	+ 768 254 4 0.424 4.996810e+00 -1.130169e+01 4.277740e-01 # Hw SPCE
	+ 769 255 4 0.424 5.919525e+00 2.583408e+00 7.445616e+00 # Hw SPCE
	+ 770 255 5 -0.848 6.081256e+00 1.850253e+00 8.106166e+00 # Ow SPCE
	+ 771 255 4 0.424 5.831901e+00 2.165579e+00 9.021803e+00 # Hw SPCE
	+ 772 256 4 0.424 -5.028929e+00 -9.446524e+00 1.050359e+00 # Hw SPCE
	+ 773 256 5 -0.848 -4.782392e+00 -8.733871e+00 3.935910e-01 # Ow SPCE
	+ 774 256 4 0.424 -5.613655e+00 -8.309743e+00 3.426400e-02 # Hw SPCE
	+ 775 257 4 0.424 -1.140000e+01 -2.298073e+00 1.049625e+01 # Hw SPCE
	+ 776 257 5 -0.848 -1.118127e+01 -2.701941e+00 1.138454e+01 # Ow SPCE
	+ 777 257 4 0.424 -1.140067e+01 -3.677470e+00 1.137026e+01 # Hw SPCE
	+ 778 258 4 0.424 -2.532475e+00 -6.262600e-02 1.139424e+01 # Hw SPCE
	+ 779 258 5 -0.848 -1.967904e+00 -8.879970e-01 1.139895e+01 # Ow SPCE
	+ 780 258 4 0.424 -1.001542e+00 -6.308130e-01 1.140000e+01 # Hw SPCE
	+ 781 259 4 0.424 1.150892e+00 -1.082578e+01 1.021031e+01 # Hw SPCE
	+ 782 259 5 -0.848 1.962657e+00 -1.139905e+01 1.032165e+01 # Ow SPCE
	+ 783 259 4 0.424 2.276482e+00 -1.135192e+01 1.126995e+01 # Hw SPCE
	+ 784 260 4 0.424 1.140034e+01 8.423999e+00 8.004400e-01 # Hw SPCE
	+ 785 260 5 -0.848 1.083226e+01 8.025579e+00 8.033500e-02 # Ow SPCE
	+ 786 260 4 0.424 1.139996e+01 7.458942e+00 -5.168640e-01 # Hw SPCE
	+ 787 261 4 0.424 1.929670e+00 7.462095e+00 6.985838e+00 # Hw SPCE
	+ 788 261 5 -0.848 1.312184e+00 7.469416e+00 7.772386e+00 # Ow SPCE
	+ 789 261 4 0.424 1.247771e+00 8.398368e+00 8.136938e+00 # Hw SPCE
	+ 790 262 4 0.424 9.976553e+00 -1.137356e+01 -3.494879e+00 # Hw SPCE
	+ 791 262 5 -0.848 9.144139e+00 -1.107069e+01 -3.030810e+00 # Ow SPCE
	+ 792 262 4 0.424 8.732975e+00 -1.031626e+01 -3.542450e+00 # Hw SPCE
	+ 793 263 4 0.424 3.851242e+00 -1.021421e+00 -1.096509e+01 # Hw SPCE
	+ 794 263 5 -0.848 4.750341e+00 -9.785640e-01 -1.140073e+01 # Ow SPCE
	+ 795 263 4 0.424 5.394001e+00 -1.551934e+00 -1.089383e+01 # Hw SPCE
	+ 796 264 4 0.424 1.031341e+01 -6.047505e+00 6.653548e+00 # Hw SPCE
	+ 797 264 5 -0.848 1.048182e+01 -6.363223e+00 7.587337e+00 # Ow SPCE
	+ 798 264 4 0.424 1.140009e+01 -6.087807e+00 7.871798e+00 # Hw SPCE
	+ 799 265 4 0.424 -4.164298e+00 -5.710069e+00 -5.868140e+00 # Hw SPCE
	+ 800 265 5 -0.848 -3.648415e+00 -4.915444e+00 -6.188198e+00 # Ow SPCE
	+ 801 265 4 0.424 -4.132594e+00 -4.078666e+00 -5.932519e+00 # Hw SPCE
	+ 802 266 4 0.424 9.007494e+00 -2.122455e+00 -2.323410e-01 # Hw SPCE
	+ 803 266 5 -0.848 9.029834e+00 -3.072276e+00 7.965400e-02 # Ow SPCE
	+ 804 266 4 0.424 8.675697e+00 -3.124822e+00 1.013370e+00 # Hw SPCE
	+ 805 267 4 0.424 8.120964e+00 -2.791767e+00 -1.105386e+01 # Hw SPCE
	+ 806 267 5 -0.848 8.553264e+00 -3.676195e+00 -1.087807e+01 # Ow SPCE
	+ 807 267 4 0.424 8.054879e+00 -4.393462e+00 -1.136504e+01 # Hw SPCE
	+ 808 268 4 0.424 -5.562743e+00 5.869351e+00 3.863256e+00 # Hw SPCE
	+ 809 268 5 -0.848 -6.122625e+00 5.278104e+00 4.443738e+00 # Ow SPCE
	+ 810 268 4 0.424 -6.292458e+00 5.733308e+00 5.317778e+00 # Hw SPCE
	+ 811 269 4 0.424 3.534410e+00 8.835198e+00 1.137972e+01 # Hw SPCE
	+ 812 269 5 -0.848 3.582573e+00 9.833986e+00 1.138981e+01 # Ow SPCE
	+ 813 269 4 0.424 4.540315e+00 1.012141e+01 1.140070e+01 # Hw SPCE
	+ 814 270 4 0.424 -5.305711e+00 2.086181e+00 1.134318e+01 # Hw SPCE
	+ 815 270 5 -0.848 -5.369971e+00 1.088274e+00 1.135035e+01 # Ow SPCE
	+ 816 270 4 0.424 -6.331041e+00 8.165080e-01 1.140024e+01 # Hw SPCE
	+ 817 271 4 0.424 6.038189e+00 -5.770162e+00 -6.070858e+00 # Hw SPCE
	+ 818 271 5 -0.848 6.475211e+00 -5.253317e+00 -5.334731e+00 # Ow SPCE
	+ 819 271 4 0.424 5.777126e+00 -4.768169e+00 -4.808131e+00 # Hw SPCE
	+ 820 272 4 0.424 -5.122930e-01 5.719225e+00 9.718700e-02 # Hw SPCE
	+ 821 272 5 -0.848 -6.100520e-01 5.148301e+00 9.123490e-01 # Ow SPCE
	+ 822 272 4 0.424 -1.030372e+00 4.276626e+00 6.603300e-01 # Hw SPCE
	+ 823 273 4 0.424 -5.234772e+00 1.297693e+00 3.268465e+00 # Hw SPCE
	+ 824 273 5 -0.848 -5.836358e+00 1.672450e+00 3.973909e+00 # Ow SPCE
	+ 825 273 4 0.424 -5.656287e+00 1.213344e+00 4.843849e+00 # Hw SPCE
	+ 826 274 4 0.424 -1.568426e+00 -9.468240e-01 4.193258e+00 # Hw SPCE
	+ 827 274 5 -0.848 -1.560530e+00 -1.437296e+00 5.064680e+00 # Ow SPCE
	+ 828 274 4 0.424 -1.627261e+00 -2.420434e+00 4.894428e+00 # Hw SPCE
	+ 829 275 4 0.424 8.634410e+00 -9.573212e+00 2.281804e+00 # Hw SPCE
	+ 830 275 5 -0.848 8.556028e+00 -1.026420e+01 1.563196e+00 # Ow SPCE
	+ 831 275 4 0.424 8.610453e+00 -1.117600e+01 1.970187e+00 # Hw SPCE
	+ 832 276 4 0.424 -3.631123e+00 -7.540236e+00 -1.117631e+01 # Hw SPCE
	+ 833 276 5 -0.848 -3.038378e+00 -6.735199e+00 -1.115245e+01 # Ow SPCE
	+ 834 276 4 0.424 -3.567583e+00 -5.924125e+00 -1.140165e+01 # Hw SPCE
	+ 835 277 4 0.424 1.172913e+00 -7.695581e+00 -2.242341e+00 # Hw SPCE
	+ 836 277 5 -0.848 2.893210e-01 -7.257017e+00 -2.078245e+00 # Ow SPCE
	+ 837 277 4 0.424 4.345650e-01 -6.362819e+00 -1.654791e+00 # Hw SPCE
	+ 838 278 4 0.424 6.235955e+00 8.467346e+00 -3.791527e+00 # Hw SPCE
	+ 839 278 5 -0.848 7.220082e+00 8.335815e+00 -3.910663e+00 # Ow SPCE
	+ 840 278 4 0.424 7.626863e+00 8.057247e+00 -3.040647e+00 # Hw SPCE
	+ 841 279 4 0.424 5.697893e+00 -8.978342e+00 -8.755668e+00 # Hw SPCE
	+ 842 279 5 -0.848 6.501960e+00 -8.856111e+00 -8.173829e+00 # Ow SPCE
	+ 843 279 4 0.424 6.710128e+00 -7.881329e+00 -8.093423e+00 # Hw SPCE
	+ 844 280 4 0.424 1.136065e+01 -2.814010e-01 7.230090e+00 # Hw SPCE
	+ 845 280 5 -0.848 1.120568e+01 -2.912270e-01 8.217961e+00 # Ow SPCE
	+ 846 280 4 0.424 1.140083e+01 6.141850e-01 8.594985e+00 # Hw SPCE
	+ 847 281 4 0.424 2.110871e+00 7.377459e+00 -8.738858e+00 # Hw SPCE
	+ 848 281 5 -0.848 2.360822e+00 8.326169e+00 -8.545275e+00 # Ow SPCE
	+ 849 281 4 0.424 3.355933e+00 8.402553e+00 -8.482676e+00 # Hw SPCE
	+ 850 282 4 0.424 1.015872e+01 -8.809223e+00 9.293764e+00 # Hw SPCE
	+ 851 282 5 -0.848 1.115186e+01 -8.836844e+00 9.407330e+00 # Ow SPCE
	+ 852 282 4 0.424 1.140029e+01 -8.405578e+00 1.027468e+01 # Hw SPCE
	+ 853 283 4 0.424 1.140075e+01 7.526355e+00 5.901511e+00 # Hw SPCE
	+ 854 283 5 -0.848 1.140157e+01 6.526552e+00 5.881685e+00 # Ow SPCE
	+ 855 283 4 0.424 1.046740e+01 6.190049e+00 6.000405e+00 # Hw SPCE
	+ 856 284 4 0.424 1.884620e+00 -6.788874e+00 1.140004e+01 # Hw SPCE
	+ 857 284 5 -0.848 2.674683e+00 -7.401900e+00 1.139988e+01 # Ow SPCE
	+ 858 284 4 0.424 2.360050e+00 -8.351113e+00 1.139938e+01 # Hw SPCE
	+ 859 285 4 0.424 -3.642366e+00 8.130750e-01 5.882850e-01 # Hw SPCE
	+ 860 285 5 -0.848 -2.813939e+00 6.932180e-01 1.135407e+00 # Ow SPCE
	+ 861 285 4 0.424 -2.590471e+00 1.552986e+00 1.594601e+00 # Hw SPCE
	+ 862 286 4 0.424 4.093830e-01 6.286704e+00 3.690050e+00 # Hw SPCE
	+ 863 286 5 -0.848 1.149061e+00 6.236827e+00 4.361159e+00 # Ow SPCE
	+ 864 286 4 0.424 2.023711e+00 6.138445e+00 3.886492e+00 # Hw SPCE
	+ 865 287 4 0.424 1.720629e+00 -5.384635e+00 4.820703e+00 # Hw SPCE
	+ 866 287 5 -0.848 9.535880e-01 -5.290294e+00 5.455328e+00 # Ow SPCE
	+ 867 287 4 0.424 8.386160e-01 -4.327123e+00 5.698397e+00 # Hw SPCE
	+ 868 288 4 0.424 -3.636419e+00 -1.140019e+01 -9.715150e-01 # Hw SPCE
	+ 869 288 5 -0.848 -2.910337e+00 -1.092353e+01 -4.759330e-01 # Ow SPCE
	+ 870 288 4 0.424 -2.725016e+00 -1.140007e+01 3.834650e-01 # Hw SPCE
	+ 871 289 4 0.424 -2.205620e+00 7.790018e+00 8.662701e+00 # Hw SPCE
	+ 872 289 5 -0.848 -2.958291e+00 7.347798e+00 9.150480e+00 # Ow SPCE
	+ 873 289 4 0.424 -2.851487e+00 6.354881e+00 9.098436e+00 # Hw SPCE
	+ 874 290 4 0.424 1.438680e-01 -4.356564e+00 -9.701085e+00 # Hw SPCE
	+ 875 290 5 -0.848 -6.047850e-01 -4.968263e+00 -9.956709e+00 # Ow SPCE
	+ 876 290 4 0.424 -1.479372e+00 -4.521124e+00 -9.769187e+00 # Hw SPCE
	+ 877 291 4 0.424 3.732925e+00 -9.842864e+00 -6.502150e+00 # Hw SPCE
	+ 878 291 5 -0.848 4.520552e+00 -1.045409e+01 -6.424356e+00 # Ow SPCE
	+ 879 291 4 0.424 4.205030e+00 -1.140264e+01 -6.398003e+00 # Hw SPCE
	+ 880 292 4 0.424 4.926629e+00 7.436802e+00 6.855392e+00 # Hw SPCE
	+ 881 292 5 -0.848 5.334082e+00 6.636175e+00 6.416099e+00 # Ow SPCE
	+ 882 292 4 0.424 4.671533e+00 6.226865e+00 5.788808e+00 # Hw SPCE
	+ 883 293 4 0.424 6.084673e+00 2.413499e+00 1.156964e+00 # Hw SPCE
	+ 884 293 5 -0.848 6.000071e+00 2.949910e+00 1.996670e+00 # Ow SPCE
	+ 885 293 4 0.424 6.164280e+00 3.915191e+00 1.793525e+00 # Hw SPCE
	+ 886 294 4 0.424 1.895718e+00 -2.162154e+00 1.139997e+01 # Hw SPCE
	+ 887 294 5 -0.848 2.717580e+00 -2.727063e+00 1.132634e+01 # Ow SPCE
	+ 888 294 4 0.424 2.455273e+00 -3.675578e+00 1.114883e+01 # Hw SPCE
	+ 889 295 4 0.424 -7.000535e+00 -4.777067e+00 4.412808e+00 # Hw SPCE
	+ 890 295 5 -0.848 -6.386744e+00 -4.652200e+00 5.192339e+00 # Ow SPCE
	+ 891 295 4 0.424 -5.440509e+00 -4.780604e+00 4.895437e+00 # Hw SPCE
	+ 892 296 4 0.424 1.085980e+01 -8.740691e+00 -2.130556e+00 # Hw SPCE
	+ 893 296 5 -0.848 1.140267e+01 -8.056322e+00 -1.643801e+00 # Ow SPCE
	+ 894 296 4 0.424 1.140083e+01 -7.200233e+00 -2.160626e+00 # Hw SPCE
	+ 895 297 4 0.424 -1.099703e+01 -5.555422e+00 8.955562e+00 # Hw SPCE
	+ 896 297 5 -0.848 -1.139998e+01 -4.736699e+00 8.546514e+00 # Ow SPCE
	+ 897 297 4 0.424 -1.067144e+01 -4.127592e+00 8.233123e+00 # Hw SPCE
	+ 898 298 4 0.424 -4.514443e+00 -2.925672e+00 7.430297e+00 # Hw SPCE
	+ 899 298 5 -0.848 -4.357989e+00 -3.814666e+00 7.860659e+00 # Ow SPCE
	+ 900 298 4 0.424 -5.230271e+00 -4.193313e+00 8.170096e+00 # Hw SPCE
	+ 901 299 4 0.424 -3.294134e+00 -1.059461e+01 1.140002e+01 # Hw SPCE
	+ 902 299 5 -0.848 -2.825076e+00 -1.140017e+01 1.103800e+01 # Ow SPCE
	+ 903 299 4 0.424 -1.858100e+00 -1.118766e+01 1.089731e+01 # Hw SPCE
	+ 904 300 4 0.424 -3.092866e+00 3.176590e+00 -1.139816e+01 # Hw SPCE
	+ 905 300 5 -0.848 -2.095951e+00 3.098135e+00 -1.140017e+01 # Ow SPCE
	+ 906 300 4 0.424 -1.689679e+00 4.011178e+00 -1.136419e+01 # Hw SPCE
	+ 907 301 4 0.424 -4.929306e+00 3.623740e+00 7.563491e+00 # Hw SPCE
	+ 908 301 5 -0.848 -4.012479e+00 3.874159e+00 7.874487e+00 # Ow SPCE
	+ 909 301 4 0.424 -3.758192e+00 3.304017e+00 8.655688e+00 # Hw SPCE
	+ 910 302 4 0.424 -2.186452e+00 -4.888133e+00 -3.402951e+00 # Hw SPCE
	+ 911 302 5 -0.848 -1.390597e+00 -4.675400e+00 -3.969837e+00 # Ow SPCE
	+ 912 302 4 0.424 -1.450680e+00 -3.728928e+00 -4.286981e+00 # Hw SPCE
	+ 913 303 4 0.424 -1.140043e+01 1.709336e+00 -4.861838e+00 # Hw SPCE
	+ 914 303 5 -0.848 -1.107195e+01 7.711970e-01 -4.752318e+00 # Ow SPCE
	+ 915 303 4 0.424 -1.016176e+01 7.829340e-01 -4.338297e+00 # Hw SPCE
	+ 916 304 4 0.424 1.125986e+01 2.065216e+00 5.155103e+00 # Hw SPCE
	+ 917 304 5 -0.848 1.140001e+01 1.578312e+00 4.292963e+00 # Ow SPCE
	+ 918 304 4 0.424 1.108143e+01 6.351170e-01 4.387246e+00 # Hw SPCE
	+ 919 305 4 0.424 6.066614e+00 1.136649e+01 2.574538e+00 # Hw SPCE
	+ 920 305 5 -0.848 6.995637e+00 1.140040e+01 2.943005e+00 # Ow SPCE
	+ 921 305 4 0.424 6.959972e+00 1.135766e+01 3.941454e+00 # Hw SPCE
	+ 922 306 4 0.424 3.909456e+00 -6.688062e+00 -7.974803e+00 # Hw SPCE
	+ 923 306 5 -0.848 3.073247e+00 -7.003434e+00 -8.423461e+00 # Ow SPCE
	+ 924 306 4 0.424 2.439722e+00 -6.236376e+00 -8.524790e+00 # Hw SPCE
	+ 925 307 4 0.424 -4.775411e+00 -8.721726e+00 5.892338e+00 # Hw SPCE
	+ 926 307 5 -0.848 -5.741238e+00 -8.537035e+00 6.074186e+00 # Ow SPCE
	+ 927 307 4 0.424 -5.874192e+00 -7.554301e+00 6.202865e+00 # Hw SPCE
	+ 928 308 4 0.424 -1.480925e+00 4.418149e+00 1.111324e+01 # Hw SPCE
	+ 929 308 5 -0.848 -2.407955e+00 4.176859e+00 1.140028e+01 # Ow SPCE
	+ 930 308 4 0.424 -2.513631e+00 3.182585e+00 1.138440e+01 # Hw SPCE
	+ 931 309 4 0.424 -1.044466e+01 -1.137105e+01 -4.149966e+00 # Hw SPCE
	+ 932 309 5 -0.848 -1.096636e+01 -1.139996e+01 -3.297326e+00 # Ow SPCE
	+ 933 309 4 0.424 -1.139999e+01 -1.051242e+01 -3.141627e+00 # Hw SPCE
	+ 934 310 4 0.424 -6.389794e+00 -1.085883e+00 6.701600e-02 # Hw SPCE
	+ 935 310 5 -0.848 -5.607235e+00 -1.589394e+00 -2.991500e-01 # Ow SPCE
	+ 936 310 4 0.424 -5.905348e+00 -2.494733e+00 -6.016240e-01 # Hw SPCE
	+ 937 311 4 0.424 -3.159340e+00 2.389650e-01 7.461382e+00 # Hw SPCE
	+ 938 311 5 -0.848 -3.234747e+00 8.904100e-01 6.706442e+00 # Ow SPCE
	+ 939 311 4 0.424 -2.368532e+00 1.378528e+00 6.599612e+00 # Hw SPCE
	+ 940 312 4 0.424 1.139482e+01 -9.442728e+00 -5.312243e+00 # Hw SPCE
	+ 941 312 5 -0.848 1.115175e+01 -8.720937e+00 -5.960267e+00 # Ow SPCE
	+ 942 312 4 0.424 1.139552e+01 -9.008593e+00 -6.886458e+00 # Hw SPCE
	+ 943 313 4 0.424 6.174650e+00 6.992943e+00 2.808743e+00 # Hw SPCE
	+ 944 313 5 -0.848 6.832834e+00 7.739753e+00 2.903974e+00 # Ow SPCE
	+ 945 313 4 0.424 6.639899e+00 8.443321e+00 2.220039e+00 # Hw SPCE
	+ 946 314 4 0.424 1.140035e+01 -2.484722e+00 4.875689e+00 # Hw SPCE
	+ 947 314 5 -0.848 1.116292e+01 -3.218939e+00 4.239645e+00 # Ow SPCE
	+ 948 314 4 0.424 1.140012e+01 -4.101436e+00 4.645772e+00 # Hw SPCE
	+ 949 315 4 0.424 3.211904e+00 4.324139e+00 1.452984e+00 # Hw SPCE
	+ 950 315 5 -0.848 2.799830e+00 5.086476e+00 9.539470e-01 # Ow SPCE
	+ 951 315 4 0.424 2.815622e+00 4.890411e+00 -2.651700e-02 # Hw SPCE
	+ 952 316 4 0.424 -7.360787e+00 2.458617e+00 -2.408130e+00 # Hw SPCE
	+ 953 316 5 -0.848 -6.614038e+00 2.632898e+00 -1.766263e+00 # Ow SPCE
	+ 954 316 4 0.424 -6.196718e+00 1.764998e+00 -1.496832e+00 # Hw SPCE
	+ 955 317 4 0.424 -8.394813e+00 3.383817e+00 -5.580328e+00 # Hw SPCE
	+ 956 317 5 -0.848 -7.961041e+00 4.113859e+00 -5.052236e+00 # Ow SPCE
	+ 957 317 4 0.424 -8.091475e+00 4.987294e+00 -5.521382e+00 # Hw SPCE
	+ 958 318 4 0.424 -8.796007e+00 -7.872097e+00 -4.740442e+00 # Hw SPCE
	+ 959 318 5 -0.848 -8.093430e+00 -7.293954e+00 -4.325549e+00 # Ow SPCE
	+ 960 318 4 0.424 -7.372347e+00 -7.869992e+00 -3.940557e+00 # Hw SPCE
	+ 961 319 4 0.424 1.140028e+01 -1.108841e+01 6.945506e+00 # Hw SPCE
	+ 962 319 5 -0.848 1.102698e+01 -1.139598e+01 7.820748e+00 # Ow SPCE
	+ 963 319 4 0.424 1.002808e+01 -1.140017e+01 7.774062e+00 # Hw SPCE
	+ 964 320 4 0.424 1.745404e+00 9.589401e+00 -1.130383e+01 # Hw SPCE
	+ 965 320 5 -0.848 1.490523e+00 8.627265e+00 -1.140042e+01 # Ow SPCE
	+ 966 320 4 0.424 5.024900e-01 8.530517e+00 -1.128029e+01 # Hw SPCE
	+ 967 321 4 0.424 8.082847e+00 5.814842e+00 7.781364e+00 # Hw SPCE
	+ 968 321 5 -0.848 7.868433e+00 5.307750e+00 8.616160e+00 # Ow SPCE
	+ 969 321 4 0.424 6.882333e+00 5.149199e+00 8.665848e+00 # Hw SPCE
	+ 970 322 4 0.424 -2.320110e-01 1.139986e+01 -4.036936e+00 # Hw SPCE
	+ 971 322 5 -0.848 -1.229680e+00 1.139481e+01 -3.968893e+00 # Ow SPCE
	+ 972 322 4 0.424 -1.553606e+00 1.045204e+01 -3.889838e+00 # Hw SPCE
	+ 973 323 4 0.424 5.623391e+00 1.063828e+01 -6.494476e+00 # Hw SPCE
	+ 974 323 5 -0.848 6.186315e+00 1.100101e+01 -7.237136e+00 # Ow SPCE
	+ 975 323 4 0.424 7.151564e+00 1.094419e+01 -6.982057e+00 # Hw SPCE
	+ 976 324 4 0.424 9.138772e+00 -7.389584e+00 -4.178840e+00 # Hw SPCE
	+ 977 324 5 -0.848 9.083171e+00 -6.420942e+00 -4.420999e+00 # Ow SPCE
	+ 978 324 4 0.424 1.000493e+01 -6.058137e+00 -4.557838e+00 # Hw SPCE
	+ 979 325 4 0.424 3.396317e+00 -5.623352e+00 -1.217681e+00 # Hw SPCE
	+ 980 325 5 -0.848 4.105183e+00 -6.286477e+00 -1.458044e+00 # Ow SPCE
	+ 981 325 4 0.424 4.555627e+00 -6.000979e+00 -2.303970e+00 # Hw SPCE
	+ 982 326 4 0.424 -8.894514e+00 7.309920e-01 2.306873e+00 # Hw SPCE
	+ 983 326 5 -0.848 -8.040835e+00 9.504500e-01 1.834569e+00 # Ow SPCE
	+ 984 326 4 0.424 -8.156636e+00 1.795177e+00 1.312051e+00 # Hw SPCE
	+ 985 327 4 0.424 7.098742e+00 8.410458e+00 8.918779e+00 # Hw SPCE
	+ 986 327 5 -0.848 6.358795e+00 8.602737e+00 9.563377e+00 # Ow SPCE
	+ 987 327 4 0.424 5.813433e+00 7.775922e+00 9.701064e+00 # Hw SPCE
	+ 988 328 4 0.424 8.692864e+00 8.726987e+00 6.374569e+00 # Hw SPCE
	+ 989 328 5 -0.848 7.888832e+00 8.242615e+00 6.029726e+00 # Ow SPCE
	+ 990 328 4 0.424 7.245290e+00 8.900837e+00 5.639090e+00 # Hw SPCE
	+ 991 329 4 0.424 -3.365639e+00 -7.996369e+00 -2.145788e+00 # Hw SPCE
	+ 992 329 5 -0.848 -3.649041e+00 -8.740687e+00 -2.750498e+00 # Ow SPCE
	+ 993 329 4 0.424 -4.647324e+00 -8.797790e+00 -2.763553e+00 # Hw SPCE
	+ 994 330 4 0.424 -5.296556e+00 -5.882182e+00 -3.040915e+00 # Hw SPCE
	+ 995 330 5 -0.848 -5.730901e+00 -5.045212e+00 -3.373819e+00 # Ow SPCE
	+ 996 330 4 0.424 -5.210766e+00 -4.251549e+00 -3.058288e+00 # Hw SPCE
	+ 997 331 4 0.424 5.462015e+00 9.813850e-01 -9.243957e+00 # Hw SPCE
	+ 998 331 5 -0.848 4.604379e+00 1.268554e+00 -8.817348e+00 # Ow SPCE
	+ 999 331 4 0.424 4.479802e+00 2.252055e+00 -8.948522e+00 # Hw SPCE
	+ 1000 332 4 0.424 4.158049e+00 -7.317484e+00 -1.139066e+01 # Hw SPCE
	+ 1001 332 5 -0.848 4.786398e+00 -6.737896e+00 -1.087176e+01 # Ow SPCE
	+ 1002 332 4 0.424 5.619448e+00 -6.588960e+00 -1.140453e+01 # Hw SPCE
	+ 1003 333 4 0.424 2.515917e+00 -1.672346e+00 5.895794e+00 # Hw SPCE
	+ 1004 333 5 -0.848 1.612351e+00 -1.263241e+00 6.023073e+00 # Ow SPCE
	+ 1005 333 4 0.424 1.555098e+00 -4.124410e-01 5.500713e+00 # Hw SPCE
	+ 1006 334 4 0.424 3.095692e+00 8.849013e+00 -3.273741e+00 # Hw SPCE
	+ 1007 334 5 -0.848 2.338100e+00 8.730081e+00 -2.631938e+00 # Ow SPCE
	+ 1008 334 4 0.424 1.478302e+00 8.968962e+00 -3.083248e+00 # Hw SPCE
	+ 1009 335 4 0.424 -8.581018e+00 -7.174546e+00 -7.909811e+00 # Hw SPCE
	+ 1010 335 5 -0.848 -8.864656e+00 -8.099573e+00 -8.162543e+00 # Ow SPCE
	+ 1011 335 4 0.424 -9.390637e+00 -8.066428e+00 -9.012393e+00 # Hw SPCE
	+ 1012 336 4 0.424 9.095800e-01 -1.833840e+00 -1.139992e+01 # Hw SPCE
	+ 1013 336 5 -0.848 2.740400e-02 -1.362935e+00 -1.139630e+01 # Ow SPCE
	+ 1014 336 4 0.424 -7.106280e-01 -2.037683e+00 -1.140115e+01 # Hw SPCE
	+ 1015 337 4 0.424 -8.251860e+00 5.256080e+00 -8.609630e-01 # Hw SPCE
	+ 1016 337 5 -0.848 -8.523021e+00 5.275343e+00 -1.823304e+00 # Ow SPCE
	+ 1017 337 4 0.424 -8.444732e+00 6.208917e+00 -2.173033e+00 # Hw SPCE
	+ 1018 338 4 0.424 1.148944e+00 8.232111e+00 7.605170e-01 # Hw SPCE
	+ 1019 338 5 -0.848 5.988980e-01 8.788811e+00 1.383039e+00 # Ow SPCE
	+ 1020 338 4 0.424 -3.666810e-01 8.711073e+00 1.134817e+00 # Hw SPCE
	+ 1021 339 4 0.424 -5.033766e+00 -7.364553e+00 3.210008e+00 # Hw SPCE
	+ 1022 339 5 -0.848 -4.263302e+00 -6.856672e+00 2.824726e+00 # Ow SPCE
	+ 1023 339 4 0.424 -3.464825e+00 -7.455873e+00 2.766487e+00 # Hw SPCE
	+ 1024 340 4 0.424 1.155418e+00 1.139999e+01 1.058007e+01 # Hw SPCE
	+ 1025 340 5 -0.848 4.422110e-01 1.070461e+01 1.049184e+01 # Ow SPCE
	+ 1026 340 4 0.424 1.822790e-01 1.037664e+01 1.140006e+01 # Hw SPCE
	+ 1027 341 4 0.424 -8.279942e+00 4.683810e+00 1.131503e+01 # Hw SPCE
	+ 1028 341 5 -0.848 -7.729123e+00 3.853551e+00 1.140030e+01 # Ow SPCE
	+ 1029 341 4 0.424 -8.329347e+00 3.053721e+00 1.139868e+01 # Hw SPCE
	+ 1030 342 4 0.424 -8.623264e+00 -4.632510e-01 -2.082347e+00 # Hw SPCE
	+ 1031 342 5 -0.848 -9.066992e+00 1.686130e-01 -1.446851e+00 # Ow SPCE
	+ 1032 342 4 0.424 -9.500890e+00 -3.497370e-01 -7.099350e-01 # Hw SPCE
	+ 1033 343 4 0.424 8.681401e+00 2.422840e-01 9.805729e+00 # Hw SPCE
	+ 1034 343 5 -0.848 9.237510e+00 2.252690e-01 1.063666e+01 # Ow SPCE
	+ 1035 343 4 0.424 8.706992e+00 5.930880e-01 1.140038e+01 # Hw SPCE
	+ 1036 344 4 0.424 9.833596e+00 3.113002e+00 8.050078e+00 # Hw SPCE
	+ 1037 344 5 -0.848 1.050943e+01 3.818695e+00 7.837379e+00 # Ow SPCE
	+ 1038 344 4 0.424 1.137459e+01 3.598229e+00 8.287827e+00 # Hw SPCE
	+ 1039 345 4 0.424 -1.138660e+01 4.162298e+00 1.140015e+01 # Hw SPCE
	+ 1040 345 5 -0.848 -1.111227e+01 4.222610e+00 1.044041e+01 # Ow SPCE
	+ 1041 345 4 0.424 -1.140006e+01 3.394802e+00 9.958833e+00 # Hw SPCE
	+ 1042 346 4 0.424 3.676809e+00 -3.977725e+00 -1.048636e+01 # Hw SPCE
	+ 1043 346 5 -0.848 3.074660e+00 -3.906966e+00 -1.128160e+01 # Ow SPCE
	+ 1044 346 4 0.424 2.579872e+00 -4.767506e+00 -1.140266e+01 # Hw SPCE
	+ 1045 347 4 0.424 -8.885451e+00 -2.534166e+00 5.733442e+00 # Hw SPCE
	+ 1046 347 5 -0.848 -8.115171e+00 -2.040154e+00 5.330179e+00 # Ow SPCE
	+ 1047 347 4 0.424 -8.437057e+00 -1.172100e+00 4.952197e+00 # Hw SPCE
	+ 1048 348 4 0.424 -1.054776e+01 -7.234892e+00 1.140045e+01 # Hw SPCE
	+ 1049 348 5 -0.848 -1.140058e+01 -7.749180e+00 1.130982e+01 # Ow SPCE
	+ 1050 348 4 0.424 -1.119678e+01 -8.727107e+00 1.126371e+01 # Hw SPCE
	+ 1051 349 4 0.424 1.113714e+01 1.005097e+01 1.140001e+01 # Hw SPCE
	+ 1052 349 5 -0.848 1.139577e+01 1.040021e+01 1.049938e+01 # Ow SPCE
	+ 1053 349 4 0.424 1.140030e+01 1.140002e+01 1.051830e+01 # Hw SPCE
	+ 1054 350 4 0.424 3.381374e+00 -3.580627e+00 -6.417646e+00 # Hw SPCE
	+ 1055 350 5 -0.848 3.835026e+00 -3.617150e+00 -7.308077e+00 # Ow SPCE
	+ 1056 350 4 0.424 3.753839e+00 -2.728898e+00 -7.760202e+00 # Hw SPCE
	+ 1057 351 4 0.424 -2.777771e+00 7.882120e-01 -6.678402e+00 # Hw SPCE
	+ 1058 351 5 -0.848 -3.593969e+00 4.198190e-01 -7.123494e+00 # Ow SPCE
	+ 1059 351 4 0.424 -4.094391e+00 -1.566680e-01 -6.477553e+00 # Hw SPCE
	+ 1060 352 4 0.424 1.091414e+01 -1.140332e+01 -8.627936e+00 # Hw SPCE
	+ 1061 352 5 -0.848 1.141535e+01 -1.089123e+01 -9.325470e+00 # Ow SPCE
	+ 1062 352 4 0.424 1.142093e+01 -1.141016e+01 -1.018027e+01 # Hw SPCE
	+ 1063 353 4 0.424 -5.151426e+00 -8.238792e+00 1.137976e+01 # Hw SPCE
	+ 1064 353 5 -0.848 -5.582953e+00 -7.336929e+00 1.140043e+01 # Ow SPCE
	+ 1065 353 4 0.424 -4.914624e+00 -6.641510e+00 1.113636e+01 # Hw SPCE
	+ 1066 354 4 0.424 4.839128e+00 -1.023787e+01 -1.143273e+01 # Hw SPCE
	+ 1067 354 5 -0.848 5.822318e+00 -1.041528e+01 -1.138954e+01 # Ow SPCE
	+ 1068 354 4 0.424 5.981744e+00 -1.140184e+01 -1.135370e+01 # Hw SPCE
	+ 1069 355 4 0.424 9.124237e+00 1.140020e+01 -9.768727e+00 # Hw SPCE
	+ 1070 355 5 -0.848 8.821605e+00 1.048864e+01 -1.004704e+01 # Ow SPCE
	+ 1071 355 4 0.424 9.104277e+00 1.031730e+01 -1.099083e+01 # Hw SPCE
	+ 1072 356 4 0.424 -7.072246e+00 -1.052010e+01 -1.375268e+00 # Hw SPCE
	+ 1073 356 5 -0.848 -7.981043e+00 -1.049120e+01 -1.791506e+00 # Ow SPCE
	+ 1074 356 4 0.424 -8.395564e+00 -1.140031e+01 -1.750342e+00 # Hw SPCE
	+ 1075 357 4 0.424 1.140112e+01 -2.054210e+00 -7.141139e+00 # Hw SPCE
	+ 1076 357 5 -0.848 1.105939e+01 -2.751844e+00 -6.511437e+00 # Ow SPCE
	+ 1077 357 4 0.424 1.140164e+01 -3.649081e+00 -6.790409e+00 # Hw SPCE
	+ 1078 358 4 0.424 1.140014e+01 -3.742538e+00 -3.257671e+00 # Hw SPCE
	+ 1079 358 5 -0.848 1.085524e+01 -3.593661e+00 -2.432496e+00 # Ow SPCE
	+ 1080 358 4 0.424 1.140015e+01 -3.094471e+00 -1.758793e+00 # Hw SPCE
	+ 1081 359 4 0.424 3.256070e+00 -3.538431e+00 -3.420677e+00 # Hw SPCE
	+ 1082 359 5 -0.848 2.290526e+00 -3.598316e+00 -3.167420e+00 # Ow SPCE
	+ 1083 359 4 0.424 1.725422e+00 -3.291245e+00 -3.933164e+00 # Hw SPCE
	+ 1084 360 4 0.424 3.747342e+00 1.004462e+00 2.402045e+00 # Hw SPCE
	+ 1085 360 5 -0.848 4.366999e+00 4.753490e-01 2.981756e+00 # Ow SPCE
	+ 1086 360 4 0.424 3.893763e+00 -3.379630e-01 3.320239e+00 # Hw SPCE
	+ 1087 361 4 0.424 1.139402e+01 1.132613e+01 -4.545550e-01 # Hw SPCE
	+ 1088 361 5 -0.848 1.082029e+01 1.133961e+01 3.643770e-01 # Ow SPCE
	+ 1089 361 4 0.424 1.140030e+01 1.140025e+01 1.176730e+00 # Hw SPCE
	+
	+Bonds
	+
	+ 1 1 2 1 # HC-CT
	+ 2 1 3 1 # HC-CT
	+ 3 1 4 1 # HC-CT
	+ 4 1 5 1 # HC-CT
	+ 5 2 6 1 # F-CT
	+ 6 2 7 1 # F-CT
	+ 7 2 8 1 # F-CT
	+ 8 2 9 1 # F-CT
	+ 9 3 11 10 # Ow-Hw
	+ 10 3 12 11 # Ow-Hw
	+ 11 3 14 13 # Ow-Hw
	+ 12 3 15 14 # Ow-Hw
	+ 13 3 17 16 # Ow-Hw
	+ 14 3 18 17 # Ow-Hw
	+ 15 3 20 19 # Ow-Hw
	+ 16 3 21 20 # Ow-Hw
	+ 17 3 23 22 # Ow-Hw
	+ 18 3 24 23 # Ow-Hw
	+ 19 3 26 25 # Ow-Hw
	+ 20 3 27 26 # Ow-Hw
	+ 21 3 29 28 # Ow-Hw
	+ 22 3 30 29 # Ow-Hw
	+ 23 3 32 31 # Ow-Hw
	+ 24 3 33 32 # Ow-Hw
	+ 25 3 35 34 # Ow-Hw
	+ 26 3 36 35 # Ow-Hw
	+ 27 3 38 37 # Ow-Hw
	+ 28 3 39 38 # Ow-Hw
	+ 29 3 41 40 # Ow-Hw
	+ 30 3 42 41 # Ow-Hw
	+ 31 3 44 43 # Ow-Hw
	+ 32 3 45 44 # Ow-Hw
	+ 33 3 47 46 # Ow-Hw
	+ 34 3 48 47 # Ow-Hw
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	+ 367 4 1024 1025 1026 # Hw-Ow-Hw
	+ 368 4 1027 1028 1029 # Hw-Ow-Hw
	+ 369 4 1030 1031 1032 # Hw-Ow-Hw
	+ 370 4 1033 1034 1035 # Hw-Ow-Hw
	+ 371 4 1036 1037 1038 # Hw-Ow-Hw
	+ 372 4 1039 1040 1041 # Hw-Ow-Hw
	+ 373 4 1042 1043 1044 # Hw-Ow-Hw
	+ 374 4 1045 1046 1047 # Hw-Ow-Hw
	+ 375 4 1048 1049 1050 # Hw-Ow-Hw
	+ 376 4 1051 1052 1053 # Hw-Ow-Hw
	+ 377 4 1054 1055 1056 # Hw-Ow-Hw
	+ 378 4 1057 1058 1059 # Hw-Ow-Hw
	+ 379 4 1060 1061 1062 # Hw-Ow-Hw
	+ 380 4 1063 1064 1065 # Hw-Ow-Hw
	+ 381 4 1066 1067 1068 # Hw-Ow-Hw
	+ 382 4 1069 1070 1071 # Hw-Ow-Hw
	+ 383 4 1072 1073 1074 # Hw-Ow-Hw
	+ 384 4 1075 1076 1077 # Hw-Ow-Hw
	+ 385 4 1078 1079 1080 # Hw-Ow-Hw
	+ 386 4 1081 1082 1083 # Hw-Ow-Hw
	+ 387 4 1084 1085 1086 # Hw-Ow-Hw
	+ 388 4 1087 1088 1089 # Hw-Ow-Hw
	+
	diff --git a/examples/USER/fep/CH4-CF4/mols/spce.ff b/examples/USER/fep/CH4-CF4/mols/spce.ff
	new file mode 100644
	index 000000000..441c925c0
	--- /dev/null
	+++ b/examples/USER/fep/CH4-CF4/mols/spce.ff
	@@ -0,0 +1,14 @@
	+# SPC/E water (kJ/mol, A, deg)
	+
	+ATOMS
	+# type m/uma q/e pot pars
	+Ow Ow 15.999 -0.8476 lj 3.1655 0.6503
	+Hw Hw 1.008 0.4238 lj 1.0000 0.0000
	+
	+BONDS
	+# i j pot re/A ka/kJmol-1
	+Ow Hw cons 1.000 4331.53
	+
	+ANGLES
	+# i j k pot th/deg ka/kjmol-1
	+Hw Ow Hw cons 109.47 317.57
	diff --git a/examples/USER/fep/CH4-CF4/mols/spce.zmat b/examples/USER/fep/CH4-CF4/mols/spce.zmat
	new file mode 100644
	index 000000000..e5e60c4f1
	--- /dev/null
	+++ b/examples/USER/fep/CH4-CF4/mols/spce.zmat
	@@ -0,0 +1,7 @@
	+SPCE
	+
	+Hw
	+Ow 1 1.000
	+Hw 2 1.000 1 109.47
	+
	+spce.ff
	diff --git a/examples/USER/fep/CH4hyd/README b/examples/USER/fep/CH4hyd/README
	new file mode 100644
	index 000000000..c441a50c3
	--- /dev/null
	+++ b/examples/USER/fep/CH4hyd/README
	@@ -0,0 +1,59 @@
	+Free Energy of Hydration of Methane
	+===================================
	+
	+Example calculation of the free energy of hydration of methane with
	+LAMMPS using compute fep and fix adapt/fep.
	+
	+Methane is represented by the 5-site OPLS-AA model (1 molecule). Water
	+is represented by the 4-site TIP4P-Ew model (360 molecules). Interactions
	+of sites that are being created or deleted are treated using soft-core
	+verions of the Lennard-Jones and Coulomb potentials (*pair
	+lj/cut/coul/long/soft*) in order to avoid singularities.
	+
	+The following directories contain input files and results for
	+calculations using free-energy perturbation (FEP) and
	+finite-difference thermodynamic integration (FDTI):
	+
	+* `mols` -- molecule description files and force field database used
	+ to create the initial configuration used for the simulations
	+ `data.lmp`
	+
	+* `fep01` -- Calculation using FEP, multi-stage creation of a methane
	+ molecule. Results in `fep01.lmp`
	+
	+* `fep10` -- Calculation using FEP, multi-stage deletion of a methane
	+ molecule. Results in `fep10.lmp`
	+
	+* `fdti01` -- Calculation using TI/FDTI, creation of a methane
	+ molecule. Results in `fdti01.lmp`
	+
	+* `fdti10` -- Calculation using TI/FDTI, deletion a methane
	+ molecule. Results in `fdti10.lmp`
	+
	+The free-energy profiles can be observed by plotting the values in the
	+third column of the results files. The Python scripts `fep.py`,
	+`nti.py` and `fdti.py` found in the `tools` directory can be used to
	+calculate the free-energy differences corresponding to the above
	+transformations:
	+
	+ fep.py 300 < fep01.lmp
	+
	+ fep.py 300 < fep10.lmp
	+
	+ nti.py 300 0.002 < fdti01.lmp
	+
	+ nti.py 300 0.002 < fdti10.lmp
	+
	+ fdti.py 300 0.002 < fdti01.lmp
	+
	+ fdti.py 300 0.002 < fdti10.lmp
	+
	+The outputs are in kcal/mol and can be compared with the experimental
	+value of 2.0 kcal/mol, or with a simulation value from the literature
	+obtained with the same force field models used here: 2.27 kcal/mol
	+[MR Shirts, VS Pande, J Chem Phys 122 (2005) 134508].
	+
	+These example calculations are for tutorial purposes only. The results
	+may not be of research quality (not enough sampling, size of the step
	+in lambda or of the delta for numerical derivative not optimized, no
	+evaluation of ideal-gas contributions, etc.)
	diff --git a/examples/USER/fep/CH4hyd/fdti01/fdti01.lmp b/examples/USER/fep/CH4hyd/fdti01/fdti01.lmp
	new file mode 100644
	index 000000000..b6a6ca23a
	--- /dev/null
	+++ b/examples/USER/fep/CH4hyd/fdti01/fdti01.lmp
	@@ -0,0 +1,22 @@
	+# Time-averaged data for fix fFEP
	+# TimeStep c_cFEP[1] c_cFEP[2]
	+125000 0.000490778 0.999186
	+250000 0.00619786 0.989679
	+375000 0.0128045 0.978813
	+500000 0.0203102 0.96667
	+625000 0.0272161 0.955808
	+750000 0.0215735 0.965087
	+875000 0.0148509 0.975821
	+1000000 0.00936378 0.984752
	+1125000 0.00490088 0.992007
	+1250000 0.00388501 0.99366
	+1375000 0.00122887 0.998043
	+1500000 0.000498063 0.999247
	+1625000 -0.000468616 1.00085
	+1750000 -0.00131731 1.00226
	+1875000 -0.00247035 1.00419
	+2000000 -0.00306799 1.00519
	+2125000 -0.00355565 1.006
	+2250000 -0.00434289 1.00733
	+2375000 -0.00497634 1.00839
	+2500000 -0.00576373 1.00972
	diff --git a/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp b/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp
	new file mode 100644
	index 000000000..9c57446ca
	--- /dev/null
	+++ b/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp
	@@ -0,0 +1,80 @@
	+# created by fftool
	+
	+print "Methane in TIP4P water"
	+
	+units real
	+boundary p p p
	+
	+atom_style full
	+bond_style harmonic
	+angle_style harmonic
	+special_bonds lj/coul 0.0 0.0 0.5
	+
	+read_data data.lmp
	+
	+pair_style hybrid &
	+ lj/cut/coul/long 10.0 10.0 &
	+ lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0
	+pair_modify tail no
	+kspace_style pppm/tip4p 1.0e-4
	+
	+pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # C4H C4H
	+pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # C4H H
	+pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # H H
	+pair_coeff 3 3 lj/cut/tip4p/long/soft 0.1628 3.1644 1.0 # Ow Ow
	+pair_coeff 3 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Ow Hw
	+pair_coeff 4 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Hw Hw
	+
	+pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 0.0 # C4H Ow
	+pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # C4H Hw
	+pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 0.0 # H Ow
	+pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # H Hw
	+
	+variable nsteps equal 2500000
	+variable nprint equal ${nsteps}/500
	+variable ndump equal ${nsteps}/100
	+
	+variable temp equal 300.0
	+variable press equal 1.0
	+
	+fix fSHAKE all shake 0.0001 20 ${nprint} b 2 a 2
	+
	+neighbor 2.0 bin
	+
	+timestep 2.0
	+
	+velocity all create ${temp} 12345
	+
	+thermo_style multi
	+thermo ${nprint}
	+
	+fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 1000
	+
	+run 250000
	+
	+reset_timestep 0
	+
	+variable lambda equal ramp(0.0,1.0)
	+
	+fix fADAPT all adapt/fep 125000 pair lj/cut/tip4p/long/soft lambda 12 34 v_lambda after yes
	+
	+variable dlambda equal 0.002
	+
	+compute cFEP all fep ${temp} pair lj/cut/tip4p/long/soft lambda 12 34 v_dlambda
	+
	+fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fdti01.lmp
	+
	+# compute cRDF all rdf 100 3 3 3 4 4 4
	+# fix fRDF all ave/time 2000 500 ${nsteps} c_cRDF file rdf.lammps mode vector
	+
	+group owater type 3
	+compute cMSD owater msd
	+fix fMSD owater ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+
	+dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	+dump_modify dCONF element C H O H
	+
	+run ${nsteps}
	+
	+# write_restart restart.*.lmp
	+write_data data.*.lmp
	diff --git a/examples/USER/fep/CH4hyd/fdti01/log.lammps b/examples/USER/fep/CH4hyd/fdti01/log.lammps
	new file mode 100644
	index 000000000..138f0974e
	--- /dev/null
	+++ b/examples/USER/fep/CH4hyd/fdti01/log.lammps
	@@ -0,0 +1,5156 @@
	+LAMMPS (12 Apr 2014)
	+# created by fftool
	+
	+print "Methane in TIP4P water"
	+Methane in TIP4P water
	+
	+units real
	+boundary p p p
	+
	+atom_style full
	+bond_style harmonic
	+angle_style harmonic
	+special_bonds lj/coul 0.0 0.0 0.5
	+
	+read_data data.lmp
	+ orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
	+ 1 by 2 by 3 MPI processor grid
	+ reading atoms ...
	+ 1085 atoms
	+ scanning bonds ...
	+ 1 = max bonds/atom
	+ scanning angles ...
	+ 6 = max angles/atom
	+ reading bonds ...
	+ 724 bonds
	+ reading angles ...
	+ 366 angles
	+ 4 = max # of 1-2 neighbors
	+ 3 = max # of 1-3 neighbors
	+ 3 = max # of 1-4 neighbors
	+ 4 = max # of special neighbors
	+
	+pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0
	+pair_modify tail no
	+kspace_style pppm/tip4p 1.0e-4
	+
	+pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # C4H C4H
	+pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # C4H H
	+pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # H H
	+pair_coeff 3 3 lj/cut/tip4p/long/soft 0.1628 3.1644 1.0 # Ow Ow
	+pair_coeff 3 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Ow Hw
	+pair_coeff 4 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Hw Hw
	+
	+pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 0.0 # C4H Ow
	+pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # C4H Hw
	+pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 0.0 # H Ow
	+pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # H Hw
	+
	+variable nsteps equal 2500000
	+variable nprint equal ${nsteps}/500
	+variable nprint equal 2500000/500
	+variable ndump equal ${nsteps}/100
	+variable ndump equal 2500000/100
	+
	+variable temp equal 300.0
	+variable press equal 1.0
	+
	+fix fSHAKE all shake 0.0001 20 ${nprint} b 2 a 2
	+fix fSHAKE all shake 0.0001 20 5000 b 2 a 2
	+ 0 = # of size 2 clusters
	+ 0 = # of size 3 clusters
	+ 0 = # of size 4 clusters
	+ 360 = # of frozen angles
	+
	+neighbor 2.0 bin
	+
	+timestep 2.0
	+
	+velocity all create ${temp} 12345
	+velocity all create 300 12345
	+
	+thermo_style multi
	+thermo ${nprint}
	+thermo 5000
	+
	+fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 1000
	+fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 1000
	+fix fNPT all npt temp 300 300 100 iso ${press} ${press} 1000
	+fix fNPT all npt temp 300 300 100 iso 1 ${press} 1000
	+fix fNPT all npt temp 300 300 100 iso 1 1 1000
	+
	+run 250000
	+PPPM initialization ...
	+ G vector (1/distance) = 0.270215
	+ grid = 15 15 15
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0258727
	+ estimated relative force accuracy = 7.7915e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 3696 675
	+SHAKE stats (type/ave/delta) on step 0
	+ 2 0.9572 1.71599e-05
	+ 2 104.52 0.00161974
	+Memory usage per processor = 5.49587 Mbytes
	+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	+TotEng = 548.4796 KinEng = 647.4319 Temp = 300.0000
	+PotEng = -98.9523 E_bond = 0.0000 E_angle = 0.1685
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -203.1677
	+E_coul = 29920.5812 E_long = -29816.5343 Press = 1377.9650
	+Volume = 19438.0383
	+SHAKE stats (type/ave/delta) on step 5000
	+ 2 0.956968 4.77628e-06
	+ 2 104.52 0.000366538
	+---------------- Step 5000 ----- CPU = 42.2769 (sec) ----------------
	+TotEng = -3261.6530 KinEng = 675.4307 Temp = 312.9738
	+PotEng = -3937.0837 E_bond = 0.0236 E_angle = 0.3781
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.8532
	+E_coul = 25375.4347 E_long = -30014.7734 Press = -888.2693
	+Volume = 11066.8588
	+SHAKE stats (type/ave/delta) on step 10000
	+ 2 0.957012 1.18919e-05
	+ 2 104.52 0.00072573
	+---------------- Step 10000 ----- CPU = 88.2123 (sec) ----------------
	+TotEng = -3350.2405 KinEng = 632.1568 Temp = 292.9220
	+PotEng = -3982.3973 E_bond = 0.1222 E_angle = 0.2802
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9283
	+E_coul = 25235.0410 E_long = -30015.7690 Press = 860.1290
	+Volume = 10823.1490
	+SHAKE stats (type/ave/delta) on step 15000
	+ 2 0.957028 5.94589e-06
	+ 2 104.52 0.000452914
	+---------------- Step 15000 ----- CPU = 133.6248 (sec) ----------------
	+TotEng = -3253.3514 KinEng = 658.5546 Temp = 305.1539
	+PotEng = -3911.9059 E_bond = 0.1628 E_angle = 0.2740
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8094
	+E_coul = 25338.6631 E_long = -30013.8153 Press = 965.2953
	+Volume = 10852.2681
	+SHAKE stats (type/ave/delta) on step 20000
	+ 2 0.95701 7.89244e-06
	+ 2 104.52 0.000606133
	+---------------- Step 20000 ----- CPU = 180.7964 (sec) ----------------
	+TotEng = -3335.3868 KinEng = 640.8566 Temp = 296.9532
	+PotEng = -3976.2434 E_bond = 0.1646 E_angle = 0.3530
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.3216
	+E_coul = 25251.4611 E_long = -30016.5438 Press = 991.0030
	+Volume = 10827.2117
	+SHAKE stats (type/ave/delta) on step 25000
	+ 2 0.956982 4.95943e-06
	+ 2 104.52 0.000416774
	+---------------- Step 25000 ----- CPU = 227.1977 (sec) ----------------
	+TotEng = -3285.7314 KinEng = 646.3870 Temp = 299.5158
	+PotEng = -3932.1184 E_bond = 0.0967 E_angle = 0.4742
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4949
	+E_coul = 25343.9098 E_long = -30015.0940 Press = 241.6040
	+Volume = 10872.6141
	+SHAKE stats (type/ave/delta) on step 30000
	+ 2 0.957056 5.61182e-06
	+ 2 104.52 0.000408936
	+---------------- Step 30000 ----- CPU = 272.8836 (sec) ----------------
	+TotEng = -3318.8395 KinEng = 648.4176 Temp = 300.4567
	+PotEng = -3967.2570 E_bond = 0.1351 E_angle = 0.5602
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8163
	+E_coul = 25324.0564 E_long = -30017.8250 Press = -265.2656
	+Volume = 10781.4914
	+SHAKE stats (type/ave/delta) on step 35000
	+ 2 0.956985 8.2853e-06
	+ 2 104.52 0.000556762
	+---------------- Step 35000 ----- CPU = 318.6148 (sec) ----------------
	+TotEng = -3299.5940 KinEng = 660.3016 Temp = 305.9634
	+PotEng = -3959.8956 E_bond = 0.3736 E_angle = 1.7534
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1063
	+E_coul = 25324.1309 E_long = -30015.2598 Press = -158.5254
	+Volume = 10876.2249
	+SHAKE stats (type/ave/delta) on step 40000
	+ 2 0.957031 6.43591e-06
	+ 2 104.52 0.000614817
	+---------------- Step 40000 ----- CPU = 364.2919 (sec) ----------------
	+TotEng = -3299.9588 KinEng = 667.8986 Temp = 309.4836
	+PotEng = -3967.8574 E_bond = 1.4133 E_angle = 2.0654
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4264
	+E_coul = 25295.6354 E_long = -30016.3980 Press = 589.5396
	+Volume = 10735.8951
	+SHAKE stats (type/ave/delta) on step 45000
	+ 2 0.956983 6.58241e-06
	+ 2 104.52 0.000493721
	+---------------- Step 45000 ----- CPU = 410.1968 (sec) ----------------
	+TotEng = -3254.7978 KinEng = 649.1467 Temp = 300.7946
	+PotEng = -3903.9444 E_bond = 0.1729 E_angle = 3.7133
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.7228
	+E_coul = 25407.0641 E_long = -30015.6174 Press = -714.6113
	+Volume = 11080.9641
	+SHAKE stats (type/ave/delta) on step 50000
	+ 2 0.956917 7.18125e-06
	+ 2 104.52 0.000555664
	+---------------- Step 50000 ----- CPU = 455.7746 (sec) ----------------
	+TotEng = -3219.8680 KinEng = 652.5554 Temp = 302.3740
	+PotEng = -3872.4234 E_bond = 0.7415 E_angle = 3.6026
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7208
	+E_coul = 25451.5357 E_long = -30014.0240 Press = -283.5741
	+Volume = 11062.7961
	+SHAKE stats (type/ave/delta) on step 55000
	+ 2 0.95703 8.65925e-06
	+ 2 104.52 0.000682672
	+---------------- Step 55000 ----- CPU = 502.5155 (sec) ----------------
	+TotEng = -3241.4708 KinEng = 656.6128 Temp = 304.2541
	+PotEng = -3898.0836 E_bond = 0.1563 E_angle = 2.9743
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.7689
	+E_coul = 25444.1233 E_long = -30013.1064 Press = -847.7078
	+Volume = 10862.9815
	+SHAKE stats (type/ave/delta) on step 60000
	+ 2 0.957024 6.999e-06
	+ 2 104.52 0.000467865
	+---------------- Step 60000 ----- CPU = 548.1857 (sec) ----------------
	+TotEng = -3323.3213 KinEng = 657.6342 Temp = 304.7274
	+PotEng = -3980.9555 E_bond = 0.1265 E_angle = 1.3334
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3079
	+E_coul = 25304.1427 E_long = -30015.8659 Press = -382.3928
	+Volume = 10833.4955
	+SHAKE stats (type/ave/delta) on step 65000
	+ 2 0.957017 6.16431e-06
	+ 2 104.52 0.000698347
	+---------------- Step 65000 ----- CPU = 593.8617 (sec) ----------------
	+TotEng = -3269.5237 KinEng = 652.6305 Temp = 302.4089
	+PotEng = -3922.1543 E_bond = 0.5510 E_angle = 2.3685
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 650.1288
	+E_coul = 25437.7283 E_long = -30012.9309 Press = -1838.8479
	+Volume = 11019.4740
	+SHAKE stats (type/ave/delta) on step 70000
	+ 2 0.956962 8.47486e-06
	+ 2 104.52 0.00072569
	+---------------- Step 70000 ----- CPU = 640.0453 (sec) ----------------
	+TotEng = -3250.4962 KinEng = 679.0148 Temp = 314.6345
	+PotEng = -3929.5110 E_bond = 0.6351 E_angle = 2.1948
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9926
	+E_coul = 25342.1330 E_long = -30016.4665 Press = 127.8404
	+Volume = 10892.6747
	+SHAKE stats (type/ave/delta) on step 75000
	+ 2 0.956984 5.3197e-06
	+ 2 104.52 0.000491953
	+---------------- Step 75000 ----- CPU = 686.5123 (sec) ----------------
	+TotEng = -3245.1295 KinEng = 647.0642 Temp = 299.8296
	+PotEng = -3892.1938 E_bond = 0.9918 E_angle = 2.0617
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2054
	+E_coul = 25344.9247 E_long = -30015.3773 Press = 749.8880
	+Volume = 11036.5014
	+SHAKE stats (type/ave/delta) on step 80000
	+ 2 0.956989 1.10749e-05
	+ 2 104.52 0.00095038
	+---------------- Step 80000 ----- CPU = 731.8046 (sec) ----------------
	+TotEng = -3277.7092 KinEng = 659.0808 Temp = 305.3977
	+PotEng = -3936.7900 E_bond = 0.0622 E_angle = 1.2634
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1695
	+E_coul = 25324.8367 E_long = -30016.1219 Press = 690.7946
	+Volume = 10661.6681
	+SHAKE stats (type/ave/delta) on step 85000
	+ 2 0.95696 1.4632e-05
	+ 2 104.52 0.0014576
	+---------------- Step 85000 ----- CPU = 777.5935 (sec) ----------------
	+TotEng = -3350.1970 KinEng = 644.9031 Temp = 298.8282
	+PotEng = -3995.1001 E_bond = 0.2619 E_angle = 1.7342
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6592
	+E_coul = 25291.9437 E_long = -30015.6990 Press = -603.0925
	+Volume = 10883.9729
	+SHAKE stats (type/ave/delta) on step 90000
	+ 2 0.957015 9.01738e-06
	+ 2 104.52 0.000584204
	+---------------- Step 90000 ----- CPU = 823.6037 (sec) ----------------
	+TotEng = -3250.1864 KinEng = 667.9152 Temp = 309.4913
	+PotEng = -3918.1017 E_bond = 0.6827 E_angle = 1.8989
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9144
	+E_coul = 25359.0232 E_long = -30013.6208 Press = -22.5886
	+Volume = 10875.0529
	+SHAKE stats (type/ave/delta) on step 95000
	+ 2 0.956966 4.45216e-06
	+ 2 104.52 0.000468467
	+---------------- Step 95000 ----- CPU = 868.3451 (sec) ----------------
	+TotEng = -3226.5749 KinEng = 686.4924 Temp = 318.0994
	+PotEng = -3913.0673 E_bond = 0.4594 E_angle = 2.3576
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.7521
	+E_coul = 25394.0058 E_long = -30017.6422 Press = -590.0308
	+Volume = 11164.9080
	+SHAKE stats (type/ave/delta) on step 100000
	+ 2 0.956965 3.84316e-06
	+ 2 104.52 0.000419589
	+---------------- Step 100000 ----- CPU = 914.0204 (sec) ----------------
	+TotEng = -3299.4886 KinEng = 661.1259 Temp = 306.3454
	+PotEng = -3960.6145 E_bond = 0.2970 E_angle = 0.7014
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5829
	+E_coul = 25335.0081 E_long = -30014.2040 Press = -590.0463
	+Volume = 10966.0304
	+SHAKE stats (type/ave/delta) on step 105000
	+ 2 0.957028 7.13879e-06
	+ 2 104.52 0.000586686
	+---------------- Step 105000 ----- CPU = 959.5495 (sec) ----------------
	+TotEng = -3289.9948 KinEng = 651.9836 Temp = 302.1091
	+PotEng = -3941.9784 E_bond = 0.2471 E_angle = 1.3715
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.8860
	+E_coul = 25369.5967 E_long = -30014.0797 Press = -995.6877
	+Volume = 11013.3668
	+SHAKE stats (type/ave/delta) on step 110000
	+ 2 0.956939 1.04553e-05
	+ 2 104.52 0.000977278
	+---------------- Step 110000 ----- CPU = 1005.9892 (sec) ----------------
	+TotEng = -3276.5970 KinEng = 618.5929 Temp = 286.6369
	+PotEng = -3895.1899 E_bond = 0.5222 E_angle = 1.5001
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.2747
	+E_coul = 25446.0002 E_long = -30012.4870 Press = -1065.9462
	+Volume = 10924.4868
	+SHAKE stats (type/ave/delta) on step 115000
	+ 2 0.957031 6.35306e-06
	+ 2 104.52 0.000479819
	+---------------- Step 115000 ----- CPU = 1052.5881 (sec) ----------------
	+TotEng = -3248.7233 KinEng = 697.8955 Temp = 323.3833
	+PotEng = -3946.6188 E_bond = 0.3911 E_angle = 1.4356
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6401
	+E_coul = 25354.7831 E_long = -30015.8687 Press = -529.9856
	+Volume = 10997.6645
	+SHAKE stats (type/ave/delta) on step 120000
	+ 2 0.957048 9.35823e-06
	+ 2 104.52 0.000786696
	+---------------- Step 120000 ----- CPU = 1098.3726 (sec) ----------------
	+TotEng = -3261.9928 KinEng = 660.3334 Temp = 305.9781
	+PotEng = -3922.3262 E_bond = 0.2038 E_angle = 3.0592
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5641
	+E_coul = 25346.7929 E_long = -30013.9463 Press = 366.9393
	+Volume = 10792.0763
	+SHAKE stats (type/ave/delta) on step 125000
	+ 2 0.95703 7.14548e-06
	+ 2 104.52 0.00059386
	+---------------- Step 125000 ----- CPU = 1144.3526 (sec) ----------------
	+TotEng = -3210.8530 KinEng = 637.6372 Temp = 295.4614
	+PotEng = -3848.4902 E_bond = 0.2314 E_angle = 0.9520
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7914
	+E_coul = 25481.9392 E_long = -30015.4041 Press = -753.9689
	+Volume = 11195.2292
	+SHAKE stats (type/ave/delta) on step 130000
	+ 2 0.956987 9.4431e-06
	+ 2 104.52 0.00107295
	+---------------- Step 130000 ----- CPU = 1190.7503 (sec) ----------------
	+TotEng = -3237.1189 KinEng = 656.3368 Temp = 304.1262
	+PotEng = -3893.4557 E_bond = 0.2412 E_angle = 1.0955
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 658.1563
	+E_coul = 25458.0023 E_long = -30010.9510 Press = -1170.2654
	+Volume = 11004.7570
	+SHAKE stats (type/ave/delta) on step 135000
	+ 2 0.95709 1.22165e-05
	+ 2 104.52 0.000883651
	+---------------- Step 135000 ----- CPU = 1236.6124 (sec) ----------------
	+TotEng = -3336.2683 KinEng = 658.5569 Temp = 305.1549
	+PotEng = -3994.8251 E_bond = 0.3943 E_angle = 2.3077
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5759
	+E_coul = 25258.9883 E_long = -30014.0914 Press = -110.7044
	+Volume = 10907.1110
	+SHAKE stats (type/ave/delta) on step 140000
	+ 2 0.956975 4.83107e-06
	+ 2 104.52 0.000488248
	+---------------- Step 140000 ----- CPU = 1282.2805 (sec) ----------------
	+TotEng = -3235.3660 KinEng = 691.1155 Temp = 320.2416
	+PotEng = -3926.4815 E_bond = 0.2526 E_angle = 1.8747
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.5012
	+E_coul = 25263.9340 E_long = -30013.0441 Press = 1745.9023
	+Volume = 10890.7152
	+SHAKE stats (type/ave/delta) on step 145000
	+ 2 0.957001 5.22341e-06
	+ 2 104.52 0.000565075
	+---------------- Step 145000 ----- CPU = 1327.2427 (sec) ----------------
	+TotEng = -3231.9934 KinEng = 698.3624 Temp = 323.5996
	+PotEng = -3930.3558 E_bond = 0.1289 E_angle = 1.0878
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9974
	+E_coul = 25335.5893 E_long = -30014.1591 Press = 217.9036
	+Volume = 10984.8547
	+SHAKE stats (type/ave/delta) on step 150000
	+ 2 0.95702 9.01208e-06
	+ 2 104.52 0.000792029
	+---------------- Step 150000 ----- CPU = 1373.3829 (sec) ----------------
	+TotEng = -3284.2033 KinEng = 640.6539 Temp = 296.8593
	+PotEng = -3924.8572 E_bond = 0.6905 E_angle = 1.6019
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3551
	+E_coul = 25366.9114 E_long = -30013.4161 Press = -634.8505
	+Volume = 11002.5408
	+SHAKE stats (type/ave/delta) on step 155000
	+ 2 0.956992 4.88837e-06
	+ 2 104.52 0.000498395
	+---------------- Step 155000 ----- CPU = 1420.3029 (sec) ----------------
	+TotEng = -3285.0607 KinEng = 645.7119 Temp = 299.2030
	+PotEng = -3930.7726 E_bond = 0.3269 E_angle = 0.8991
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0374
	+E_coul = 25364.1352 E_long = -30013.1713 Press = -319.9065
	+Volume = 11022.1151
	+SHAKE stats (type/ave/delta) on step 160000
	+ 2 0.957014 4.36225e-06
	+ 2 104.52 0.000430434
	+---------------- Step 160000 ----- CPU = 1465.7328 (sec) ----------------
	+TotEng = -3284.8686 KinEng = 669.9561 Temp = 310.4370
	+PotEng = -3954.8247 E_bond = 0.0605 E_angle = 1.0846
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3307
	+E_coul = 25322.8929 E_long = -30013.1935 Press = -177.1609
	+Volume = 10939.6940
	+SHAKE stats (type/ave/delta) on step 165000
	+ 2 0.957006 9.67824e-06
	+ 2 104.52 0.000706776
	+---------------- Step 165000 ----- CPU = 1510.3093 (sec) ----------------
	+TotEng = -3255.4074 KinEng = 675.8542 Temp = 313.1700
	+PotEng = -3931.2616 E_bond = 0.7014 E_angle = 0.7025
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6234
	+E_coul = 25358.6859 E_long = -30013.9748 Press = 352.9565
	+Volume = 10747.7812
	+SHAKE stats (type/ave/delta) on step 170000
	+ 2 0.956965 4.77626e-06
	+ 2 104.52 0.000401707
	+---------------- Step 170000 ----- CPU = 1555.3861 (sec) ----------------
	+TotEng = -3258.2644 KinEng = 651.7962 Temp = 302.0223
	+PotEng = -3910.0606 E_bond = 0.2779 E_angle = 0.8190
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.7077
	+E_coul = 25416.4394 E_long = -30014.3046 Press = -785.8779
	+Volume = 10943.2420
	+SHAKE stats (type/ave/delta) on step 175000
	+ 2 0.957002 6.06603e-06
	+ 2 104.52 0.000487489
	+---------------- Step 175000 ----- CPU = 1600.6773 (sec) ----------------
	+TotEng = -3324.2215 KinEng = 622.2995 Temp = 288.3544
	+PotEng = -3946.5210 E_bond = 0.0541 E_angle = 0.5692
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.3517
	+E_coul = 25358.9376 E_long = -30016.4335 Press = -1174.3802
	+Volume = 11130.0495
	+SHAKE stats (type/ave/delta) on step 180000
	+ 2 0.956991 5.44625e-06
	+ 2 104.52 0.000423557
	+---------------- Step 180000 ----- CPU = 1645.9018 (sec) ----------------
	+TotEng = -3279.6857 KinEng = 612.0161 Temp = 283.5894
	+PotEng = -3891.7018 E_bond = 0.3323 E_angle = 1.2392
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.1119
	+E_coul = 25443.6203 E_long = -30015.0055 Press = -862.1657
	+Volume = 10980.6252
	+SHAKE stats (type/ave/delta) on step 185000
	+ 2 0.957017 9.48599e-06
	+ 2 104.52 0.000701994
	+---------------- Step 185000 ----- CPU = 1691.0521 (sec) ----------------
	+TotEng = -3308.2799 KinEng = 595.0199 Temp = 275.7139
	+PotEng = -3903.2998 E_bond = 0.0753 E_angle = 0.6889
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2358
	+E_coul = 25359.3732 E_long = -30013.6730 Press = 626.3829
	+Volume = 10787.3922
	+SHAKE stats (type/ave/delta) on step 190000
	+ 2 0.956959 7.6424e-06
	+ 2 104.52 0.000681996
	+---------------- Step 190000 ----- CPU = 1736.8226 (sec) ----------------
	+TotEng = -3264.3621 KinEng = 639.0031 Temp = 296.0944
	+PotEng = -3903.3653 E_bond = 0.3424 E_angle = 0.7981
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5881
	+E_coul = 25413.3057 E_long = -30014.3996 Press = -1002.1916
	+Volume = 11292.6496
	+SHAKE stats (type/ave/delta) on step 195000
	+ 2 0.956987 8.1644e-06
	+ 2 104.52 0.000452502
	+---------------- Step 195000 ----- CPU = 1782.5105 (sec) ----------------
	+TotEng = -3354.7260 KinEng = 612.9352 Temp = 284.0153
	+PotEng = -3967.6612 E_bond = 0.1625 E_angle = 0.9645
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.8442
	+E_coul = 25345.5221 E_long = -30014.1546 Press = -973.5914
	+Volume = 10844.9906
	+SHAKE stats (type/ave/delta) on step 200000
	+ 2 0.957033 5.12299e-06
	+ 2 104.52 0.000421499
	+---------------- Step 200000 ----- CPU = 1828.0561 (sec) ----------------
	+TotEng = -3281.1087 KinEng = 623.0758 Temp = 288.7141
	+PotEng = -3904.1845 E_bond = 0.0715 E_angle = 1.0939
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.0582
	+E_coul = 25408.0308 E_long = -30011.4389 Press = -776.5805
	+Volume = 11038.7545
	+SHAKE stats (type/ave/delta) on step 205000
	+ 2 0.956978 4.55978e-06
	+ 2 104.52 0.000385713
	+---------------- Step 205000 ----- CPU = 1874.2735 (sec) ----------------
	+TotEng = -3246.6011 KinEng = 653.5378 Temp = 302.8293
	+PotEng = -3900.1389 E_bond = 0.1694 E_angle = 0.3307
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.5200
	+E_coul = 25418.0968 E_long = -30016.2558 Press = -887.2637
	+Volume = 11157.0520
	+SHAKE stats (type/ave/delta) on step 210000
	+ 2 0.956977 8.03622e-06
	+ 2 104.52 0.000924772
	+---------------- Step 210000 ----- CPU = 1920.3043 (sec) ----------------
	+TotEng = -3281.4669 KinEng = 656.1145 Temp = 304.0232
	+PotEng = -3937.5814 E_bond = 0.0614 E_angle = 0.8318
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7740
	+E_coul = 25361.3307 E_long = -30017.5793 Press = -207.5765
	+Volume = 10847.7256
	+SHAKE stats (type/ave/delta) on step 215000
	+ 2 0.956961 7.12639e-06
	+ 2 104.52 0.000831357
	+---------------- Step 215000 ----- CPU = 1966.0145 (sec) ----------------
	+TotEng = -3274.7630 KinEng = 668.5510 Temp = 309.7859
	+PotEng = -3943.3140 E_bond = 0.0993 E_angle = 0.7566
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.4783
	+E_coul = 25360.1714 E_long = -30015.8195 Press = -695.5255
	+Volume = 11073.6289
	+SHAKE stats (type/ave/delta) on step 220000
	+ 2 0.956965 6.03075e-06
	+ 2 104.52 0.000521382
	+---------------- Step 220000 ----- CPU = 2010.9260 (sec) ----------------
	+TotEng = -3306.4196 KinEng = 630.5215 Temp = 292.1642
	+PotEng = -3936.9411 E_bond = 0.0255 E_angle = 0.8214
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3053
	+E_coul = 25378.5302 E_long = -30015.6236 Press = -520.5682
	+Volume = 10764.0966
	+SHAKE stats (type/ave/delta) on step 225000
	+ 2 0.957029 7.01426e-06
	+ 2 104.52 0.000511497
	+---------------- Step 225000 ----- CPU = 2055.4542 (sec) ----------------
	+TotEng = -3278.6329 KinEng = 639.6705 Temp = 296.4036
	+PotEng = -3918.3035 E_bond = 0.0866 E_angle = 1.1566
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0165
	+E_coul = 25347.6505 E_long = -30012.2136 Press = 148.7011
	+Volume = 11048.8413
	+SHAKE stats (type/ave/delta) on step 230000
	+ 2 0.957002 5.67262e-06
	+ 2 104.52 0.000425866
	+---------------- Step 230000 ----- CPU = 2101.2546 (sec) ----------------
	+TotEng = -3308.3905 KinEng = 656.9594 Temp = 304.4147
	+PotEng = -3965.3499 E_bond = 0.1041 E_angle = 0.7477
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.8971
	+E_coul = 25257.7179 E_long = -30018.8167 Press = 1053.1112
	+Volume = 11021.7748
	+SHAKE stats (type/ave/delta) on step 235000
	+ 2 0.956992 8.51553e-06
	+ 2 104.52 0.000522681
	+---------------- Step 235000 ----- CPU = 2147.1847 (sec) ----------------
	+TotEng = -3322.2716 KinEng = 637.1935 Temp = 295.2558
	+PotEng = -3959.4651 E_bond = 0.0684 E_angle = 0.5009
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1126
	+E_coul = 25287.7069 E_long = -30015.8540 Press = 715.3348
	+Volume = 10905.8659
	+SHAKE stats (type/ave/delta) on step 240000
	+ 2 0.956997 5.34547e-06
	+ 2 104.52 0.000507774
	+---------------- Step 240000 ----- CPU = 2191.9163 (sec) ----------------
	+TotEng = -3322.1988 KinEng = 680.2343 Temp = 315.1996
	+PotEng = -4002.4330 E_bond = 0.1115 E_angle = 1.4446
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.1362
	+E_coul = 25270.8471 E_long = -30015.9723 Press = -480.3050
	+Volume = 10834.3737
	+SHAKE stats (type/ave/delta) on step 245000
	+ 2 0.957023 7.16271e-06
	+ 2 104.52 0.000613841
	+---------------- Step 245000 ----- CPU = 2238.1185 (sec) ----------------
	+TotEng = -3216.6028 KinEng = 660.4428 Temp = 306.0288
	+PotEng = -3877.0455 E_bond = 0.3660 E_angle = 1.1907
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.8242
	+E_coul = 25439.8159 E_long = -30014.2423 Press = -192.2300
	+Volume = 10954.1892
	+SHAKE stats (type/ave/delta) on step 250000
	+ 2 0.956956 1.56888e-05
	+ 2 104.52 0.00115842
	+---------------- Step 250000 ----- CPU = 2284.6057 (sec) ----------------
	+TotEng = -3317.8720 KinEng = 637.0838 Temp = 295.2050
	+PotEng = -3954.9558 E_bond = 0.0376 E_angle = 0.9403
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.4157
	+E_coul = 25346.8154 E_long = -30016.1649 Press = -587.3899
	+Volume = 10951.7519
	+Loop time of 2284.61 on 6 procs for 250000 steps with 1085 atoms
	+
	+Pair time (%) = 1704.81 (74.6216)
	+Bond time (%) = 0.277084 (0.0121283)
	+Kspce time (%) = 262.656 (11.4968)
	+Neigh time (%) = 65.8276 (2.88135)
	+Comm time (%) = 86.2444 (3.77502)
	+Outpt time (%) = 0.00291228 (0.000127474)
	+Other time (%) = 164.789 (7.21302)
	+
	+Nlocal: 180.833 ave 190 max 172 min
	+Histogram: 1 0 1 1 0 0 1 1 0 1
	+Nghost: 5066.83 ave 5116 max 5044 min
	+Histogram: 2 0 3 0 0 0 0 0 0 1
	+Neighs: 68886.7 ave 71528 max 66314 min
	+Histogram: 2 0 0 1 0 0 1 0 1 1
	+
	+Total # of neighbors = 413320
	+Ave neighs/atom = 380.94
	+Ave special neighs/atom = 2.00922
	+Neighbor list builds = 19934
	+Dangerous builds = 2476
	+
	+reset_timestep 0
	+
	+variable lambda equal ramp(0.0,1.0)
	+
	+fix fADAPT all adapt/fep 125000 pair lj/cut/tip4p/long/soft lambda 12 34 v_lambda after yes
	+
	+variable dlambda equal 0.002
	+
	+compute cFEP all fep ${temp} pair lj/cut/tip4p/long/soft lambda 12 34 v_dlambda
	+compute cFEP all fep 300 pair lj/cut/tip4p/long/soft lambda 12 34 v_dlambda
	+
	+fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fdti01.lmp
	+
	+# compute cRDF all rdf 100 3 3 3 4 4 4
	+# fix fRDF all ave/time 2000 500 ${nsteps} c_cRDF file rdf.lammps mode vector
	+
	+group owater type 3
	+360 atoms in group owater
	+compute cMSD owater msd
	+fix fMSD owater ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+fix fMSD owater ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+
	+dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	+dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz
	+dump_modify dCONF element C H O H
	+
	+run ${nsteps}
	+run 2500000
	+PPPM initialization ...
	+ G vector (1/distance) = 0.28573
	+ grid = 15 15 15
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0145422
	+ estimated relative force accuracy = 4.37936e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 3696 675
	+FEP settings ...
	+ temperature = 300.000000
	+ tail no
	+ lj/cut/tip4p/long/soft lambda 1-2 3-4
	+SHAKE stats (type/ave/delta) on step 0
	+ 2 0.956956 1.56888e-05
	+ 2 104.52 0.00115842
	+Memory usage per processor = 7.2998 Mbytes
	+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	+TotEng = -3317.7893 KinEng = 637.0838 Temp = 295.2050
	+PotEng = -3954.8731 E_bond = 0.0376 E_angle = 0.9403
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.4157
	+E_coul = 27068.4151 E_long = -31737.6818 Press = -586.0302
	+Volume = 10951.7519
	+SHAKE stats (type/ave/delta) on step 5000
	+ 2 0.957022 5.18487e-06
	+ 2 104.52 0.000397825
	+---------------- Step 5000 ----- CPU = 45.4275 (sec) ----------------
	+TotEng = -3210.1147 KinEng = 657.0809 Temp = 304.4710
	+PotEng = -3867.1955 E_bond = 0.0625 E_angle = 1.1704
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.6302
	+E_coul = 27096.0003 E_long = -31735.0590 Press = 1070.3816
	+Volume = 11132.4310
	+SHAKE stats (type/ave/delta) on step 10000
	+ 2 0.957017 4.53181e-06
	+ 2 104.52 0.000404742
	+---------------- Step 10000 ----- CPU = 90.8405 (sec) ----------------
	+TotEng = -3279.5294 KinEng = 643.3725 Temp = 298.1190
	+PotEng = -3922.9019 E_bond = 0.1620 E_angle = 1.3446
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3192
	+E_coul = 27058.1261 E_long = -31736.8538 Press = 654.9338
	+Volume = 10973.0228
	+SHAKE stats (type/ave/delta) on step 15000
	+ 2 0.957008 6.0649e-06
	+ 2 104.52 0.000424725
	+---------------- Step 15000 ----- CPU = 136.8711 (sec) ----------------
	+TotEng = -3239.0235 KinEng = 653.4613 Temp = 302.7938
	+PotEng = -3892.4848 E_bond = 0.2169 E_angle = 1.3733
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0443
	+E_coul = 27103.0568 E_long = -31739.1761 Press = 577.7604
	+Volume = 10892.4178
	+SHAKE stats (type/ave/delta) on step 20000
	+ 2 0.956991 8.34477e-06
	+ 2 104.52 0.000670139
	+---------------- Step 20000 ----- CPU = 183.4176 (sec) ----------------
	+TotEng = -3345.5191 KinEng = 629.9077 Temp = 291.8798
	+PotEng = -3975.4268 E_bond = 0.0933 E_angle = 2.5915
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 856.7924
	+E_coul = 26904.1424 E_long = -31739.0464 Press = 2100.3988
	+Volume = 10886.1187
	+SHAKE stats (type/ave/delta) on step 25000
	+ 2 0.957021 4.23416e-06
	+ 2 104.52 0.000422409
	+---------------- Step 25000 ----- CPU = 228.9071 (sec) ----------------
	+TotEng = -3306.8400 KinEng = 650.5061 Temp = 301.4245
	+PotEng = -3957.3461 E_bond = 0.1685 E_angle = 1.1100
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8771
	+E_coul = 26996.1358 E_long = -31735.6375 Press = 1059.3837
	+Volume = 10767.7219
	+SHAKE stats (type/ave/delta) on step 30000
	+ 2 0.957031 6.53054e-06
	+ 2 104.52 0.000717541
	+---------------- Step 30000 ----- CPU = 277.2233 (sec) ----------------
	+TotEng = -3235.6639 KinEng = 690.8332 Temp = 320.1108
	+PotEng = -3926.4971 E_bond = 0.2780 E_angle = 1.7477
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3939
	+E_coul = 27080.1784 E_long = -31735.0950 Press = -361.9679
	+Volume = 11132.1699
	+SHAKE stats (type/ave/delta) on step 35000
	+ 2 0.956977 6.73399e-06
	+ 2 104.52 0.000555424
	+---------------- Step 35000 ----- CPU = 325.9490 (sec) ----------------
	+TotEng = -3271.9853 KinEng = 644.1546 Temp = 298.4814
	+PotEng = -3916.1398 E_bond = 0.2605 E_angle = 1.3362
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3578
	+E_coul = 27089.0814 E_long = -31738.1758 Press = 155.4860
	+Volume = 10834.2100
	+SHAKE stats (type/ave/delta) on step 40000
	+ 2 0.957033 1.10618e-05
	+ 2 104.52 0.000971595
	+---------------- Step 40000 ----- CPU = 374.3418 (sec) ----------------
	+TotEng = -3276.8256 KinEng = 641.3795 Temp = 297.1955
	+PotEng = -3918.2052 E_bond = 0.4366 E_angle = 1.2559
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8583
	+E_coul = 27094.7897 E_long = -31738.5456 Press = -333.6602
	+Volume = 11165.6815
	+SHAKE stats (type/ave/delta) on step 45000
	+ 2 0.956991 7.27808e-06
	+ 2 104.52 0.000462359
	+---------------- Step 45000 ----- CPU = 422.3349 (sec) ----------------
	+TotEng = -3305.4768 KinEng = 633.2454 Temp = 293.4264
	+PotEng = -3938.7223 E_bond = 0.0892 E_angle = 0.3176
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8690
	+E_coul = 27051.3895 E_long = -31737.3876 Press = 528.0387
	+Volume = 10682.9279
	+SHAKE stats (type/ave/delta) on step 50000
	+ 2 0.957027 4.95492e-06
	+ 2 104.52 0.000572622
	+---------------- Step 50000 ----- CPU = 469.9504 (sec) ----------------
	+TotEng = -3286.8480 KinEng = 655.6879 Temp = 303.8255
	+PotEng = -3942.5359 E_bond = 0.8049 E_angle = 1.2430
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9839
	+E_coul = 27020.5102 E_long = -31737.0779 Press = 713.1284
	+Volume = 10920.1944
	+SHAKE stats (type/ave/delta) on step 55000
	+ 2 0.957032 8.86739e-06
	+ 2 104.52 0.000979198
	+---------------- Step 55000 ----- CPU = 518.0873 (sec) ----------------
	+TotEng = -3289.5937 KinEng = 660.5791 Temp = 306.0920
	+PotEng = -3950.1728 E_bond = 0.0604 E_angle = 1.3416
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.2528
	+E_coul = 27113.2838 E_long = -31736.1115 Press = -1018.0653
	+Volume = 10630.5483
	+SHAKE stats (type/ave/delta) on step 60000
	+ 2 0.957001 4.40006e-06
	+ 2 104.52 0.000445069
	+---------------- Step 60000 ----- CPU = 567.2747 (sec) ----------------
	+TotEng = -3291.2307 KinEng = 630.5979 Temp = 292.1996
	+PotEng = -3921.8286 E_bond = 0.0866 E_angle = 0.7558
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5626
	+E_coul = 27050.3718 E_long = -31736.6054 Press = 850.8037
	+Volume = 10836.7407
	+SHAKE stats (type/ave/delta) on step 65000
	+ 2 0.956969 6.93331e-06
	+ 2 104.52 0.000584579
	+---------------- Step 65000 ----- CPU = 616.2061 (sec) ----------------
	+TotEng = -3323.7501 KinEng = 652.3679 Temp = 302.2872
	+PotEng = -3976.1180 E_bond = 0.2765 E_angle = 1.4066
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.6808
	+E_coul = 27027.6008 E_long = -31738.0827 Press = -305.9971
	+Volume = 10874.4089
	+SHAKE stats (type/ave/delta) on step 70000
	+ 2 0.956991 2.20985e-05
	+ 2 104.52 0.000944368
	+---------------- Step 70000 ----- CPU = 664.1603 (sec) ----------------
	+TotEng = -3335.3906 KinEng = 642.7675 Temp = 297.8386
	+PotEng = -3978.1580 E_bond = 0.7591 E_angle = 1.7600
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0040
	+E_coul = 27012.3058 E_long = -31739.9870 Press = 133.3509
	+Volume = 10784.1991
	+SHAKE stats (type/ave/delta) on step 75000
	+ 2 0.957006 1.81215e-05
	+ 2 104.52 0.00109075
	+---------------- Step 75000 ----- CPU = 711.7634 (sec) ----------------
	+TotEng = -3282.0875 KinEng = 640.0487 Temp = 296.5788
	+PotEng = -3922.1362 E_bond = 0.1134 E_angle = 2.1346
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.1429
	+E_coul = 27036.0722 E_long = -31737.5992 Press = 938.1891
	+Volume = 10914.6264
	+SHAKE stats (type/ave/delta) on step 80000
	+ 2 0.956994 8.25194e-06
	+ 2 104.52 0.000479215
	+---------------- Step 80000 ----- CPU = 758.9546 (sec) ----------------
	+TotEng = -3338.7488 KinEng = 622.8591 Temp = 288.6137
	+PotEng = -3961.6079 E_bond = 0.0699 E_angle = 2.6516
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9562
	+E_coul = 27027.0890 E_long = -31737.3747 Press = -71.8923
	+Volume = 10875.1683
	+SHAKE stats (type/ave/delta) on step 85000
	+ 2 0.956989 7.45287e-06
	+ 2 104.52 0.000507058
	+---------------- Step 85000 ----- CPU = 806.5742 (sec) ----------------
	+TotEng = -3264.7654 KinEng = 649.8485 Temp = 301.1198
	+PotEng = -3914.6139 E_bond = 0.8795 E_angle = 2.7008
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6112
	+E_coul = 27102.6178 E_long = -31737.4231 Press = -136.8185
	+Volume = 10933.7508
	+SHAKE stats (type/ave/delta) on step 90000
	+ 2 0.957052 5.98695e-06
	+ 2 104.52 0.000367235
	+---------------- Step 90000 ----- CPU = 854.8540 (sec) ----------------
	+TotEng = -3270.7300 KinEng = 644.8527 Temp = 298.8049
	+PotEng = -3915.5827 E_bond = 0.0863 E_angle = 2.5878
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7960
	+E_coul = 27044.4646 E_long = -31735.5175 Press = 612.1084
	+Volume = 11191.2010
	+SHAKE stats (type/ave/delta) on step 95000
	+ 2 0.956995 5.63229e-06
	+ 2 104.52 0.00054231
	+---------------- Step 95000 ----- CPU = 903.3659 (sec) ----------------
	+TotEng = -3281.0225 KinEng = 630.3383 Temp = 292.0793
	+PotEng = -3911.3609 E_bond = 0.2972 E_angle = 0.6262
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1500
	+E_coul = 27068.5928 E_long = -31738.0270 Press = 190.1640
	+Volume = 11036.8858
	+SHAKE stats (type/ave/delta) on step 100000
	+ 2 0.956979 7.37557e-06
	+ 2 104.52 0.000610369
	+---------------- Step 100000 ----- CPU = 952.1738 (sec) ----------------
	+TotEng = -3321.8796 KinEng = 626.4823 Temp = 290.2926
	+PotEng = -3948.3620 E_bond = 0.0739 E_angle = 0.5421
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2777
	+E_coul = 27025.9343 E_long = -31734.1899 Press = 332.8049
	+Volume = 10882.5339
	+SHAKE stats (type/ave/delta) on step 105000
	+ 2 0.956949 1.14982e-05
	+ 2 104.52 0.00145312
	+---------------- Step 105000 ----- CPU = 1000.0601 (sec) ----------------
	+TotEng = -3309.1607 KinEng = 618.2082 Temp = 286.4586
	+PotEng = -3927.3689 E_bond = 0.1354 E_angle = 1.0053
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.1024
	+E_coul = 27131.2253 E_long = -31738.8372 Press = -730.0264
	+Volume = 10737.1084
	+SHAKE stats (type/ave/delta) on step 110000
	+ 2 0.956957 9.17896e-06
	+ 2 104.52 0.000800969
	+---------------- Step 110000 ----- CPU = 1048.0627 (sec) ----------------
	+TotEng = -3271.4493 KinEng = 660.8804 Temp = 306.2316
	+PotEng = -3932.3298 E_bond = 0.3002 E_angle = 1.1945
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6492
	+E_coul = 27075.4525 E_long = -31739.9261 Press = -158.8395
	+Volume = 10955.4191
	+SHAKE stats (type/ave/delta) on step 115000
	+ 2 0.957021 7.42143e-06
	+ 2 104.52 0.00055615
	+---------------- Step 115000 ----- CPU = 1097.1037 (sec) ----------------
	+TotEng = -3248.1267 KinEng = 669.8718 Temp = 310.3979
	+PotEng = -3917.9985 E_bond = 0.2315 E_angle = 0.4127
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.0717
	+E_coul = 27007.7960 E_long = -31737.5105 Press = 1322.8682
	+Volume = 11048.4982
	+SHAKE stats (type/ave/delta) on step 120000
	+ 2 0.956999 7.96671e-06
	+ 2 104.52 0.000579283
	+---------------- Step 120000 ----- CPU = 1145.4803 (sec) ----------------
	+TotEng = -3310.0145 KinEng = 637.2246 Temp = 295.2702
	+PotEng = -3947.2391 E_bond = 0.1451 E_angle = 0.5016
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4019
	+E_coul = 27008.4440 E_long = -31738.7316 Press = 646.2746
	+Volume = 10934.9299
	+SHAKE stats (type/ave/delta) on step 125000
	+ 2 0.956952 6.01232e-06
	+ 2 104.52 0.000654633
	+---------------- Step 125000 ----- CPU = 1193.3289 (sec) ----------------
	+TotEng = -3281.0934 KinEng = 619.3915 Temp = 287.0069
	+PotEng = -3900.4849 E_bond = 0.1590 E_angle = 1.1067
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7803
	+E_coul = 27079.9763 E_long = -31737.5072 Press = 717.9892
	+Volume = 10972.8750
	+SHAKE stats (type/ave/delta) on step 130000
	+ 2 0.957033 5.59519e-06
	+ 2 104.52 0.000531758
	+---------------- Step 130000 ----- CPU = 1239.5934 (sec) ----------------
	+TotEng = -3344.7481 KinEng = 653.8682 Temp = 302.9823
	+PotEng = -3998.6163 E_bond = 0.1029 E_angle = 0.7229
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3354
	+E_coul = 26984.0494 E_long = -31737.8269 Press = -172.3705
	+Volume = 10862.9715
	+SHAKE stats (type/ave/delta) on step 135000
	+ 2 0.957036 9.73056e-06
	+ 2 104.52 0.000871463
	+---------------- Step 135000 ----- CPU = 1285.8812 (sec) ----------------
	+TotEng = -3302.2800 KinEng = 641.2780 Temp = 297.1485
	+PotEng = -3943.5580 E_bond = 0.0789 E_angle = 1.3995
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.5185
	+E_coul = 27118.2677 E_long = -31735.8225 Press = -1578.2513
	+Volume = 11143.2818
	+SHAKE stats (type/ave/delta) on step 140000
	+ 2 0.956975 4.22525e-06
	+ 2 104.52 0.000410356
	+---------------- Step 140000 ----- CPU = 1331.5812 (sec) ----------------
	+TotEng = -3334.9250 KinEng = 645.6175 Temp = 299.1593
	+PotEng = -3980.5425 E_bond = 0.1562 E_angle = 1.4451
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.6984
	+E_coul = 26944.0599 E_long = -31735.9020 Press = 851.2756
	+Volume = 10953.8988
	+SHAKE stats (type/ave/delta) on step 145000
	+ 2 0.957007 4.22112e-06
	+ 2 104.52 0.000396806
	+---------------- Step 145000 ----- CPU = 1377.4610 (sec) ----------------
	+TotEng = -3255.6490 KinEng = 660.9967 Temp = 306.2855
	+PotEng = -3916.6456 E_bond = 0.1446 E_angle = 2.0249
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.4165
	+E_coul = 27115.4315 E_long = -31735.6630 Press = -962.4281
	+Volume = 11180.1163
	+SHAKE stats (type/ave/delta) on step 150000
	+ 2 0.956991 6.00102e-06
	+ 2 104.52 0.00041542
	+---------------- Step 150000 ----- CPU = 1423.3662 (sec) ----------------
	+TotEng = -3256.5165 KinEng = 675.1656 Temp = 312.8509
	+PotEng = -3931.6821 E_bond = 0.1526 E_angle = 1.2645
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0012
	+E_coul = 27072.4564 E_long = -31738.5568 Press = 360.2344
	+Volume = 10894.4303
	+SHAKE stats (type/ave/delta) on step 155000
	+ 2 0.956996 1.48218e-05
	+ 2 104.52 0.00162271
	+---------------- Step 155000 ----- CPU = 1472.2872 (sec) ----------------
	+TotEng = -3330.1959 KinEng = 628.5222 Temp = 291.2378
	+PotEng = -3958.7180 E_bond = 0.3135 E_angle = 1.3609
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.6052
	+E_coul = 27072.4567 E_long = -31736.4543 Press = -1082.9832
	+Volume = 10950.8913
	+SHAKE stats (type/ave/delta) on step 160000
	+ 2 0.956989 7.69648e-06
	+ 2 104.52 0.000486252
	+---------------- Step 160000 ----- CPU = 1520.6896 (sec) ----------------
	+TotEng = -3279.3656 KinEng = 645.6459 Temp = 299.1724
	+PotEng = -3925.0115 E_bond = 0.1590 E_angle = 1.2673
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.3269
	+E_coul = 27126.1725 E_long = -31736.9373 Press = -934.8837
	+Volume = 11041.3554
	+SHAKE stats (type/ave/delta) on step 165000
	+ 2 0.956971 7.32989e-06
	+ 2 104.52 0.000623346
	+---------------- Step 165000 ----- CPU = 1569.8133 (sec) ----------------
	+TotEng = -3324.7703 KinEng = 641.5662 Temp = 297.2820
	+PotEng = -3966.3365 E_bond = 0.1759 E_angle = 1.4368
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.2663
	+E_coul = 26949.2926 E_long = -31735.5081 Press = 1152.8597
	+Volume = 11010.1541
	+SHAKE stats (type/ave/delta) on step 170000
	+ 2 0.956987 1.08119e-05
	+ 2 104.52 0.00101441
	+---------------- Step 170000 ----- CPU = 1618.4205 (sec) ----------------
	+TotEng = -3303.6805 KinEng = 609.3868 Temp = 282.3711
	+PotEng = -3913.0673 E_bond = 0.1110 E_angle = 1.7140
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.5629
	+E_coul = 27045.4702 E_long = -31737.9255 Press = 993.1652
	+Volume = 10911.0550
	+SHAKE stats (type/ave/delta) on step 175000
	+ 2 0.95701 6.37324e-06
	+ 2 104.52 0.000424177
	+---------------- Step 175000 ----- CPU = 1666.6971 (sec) ----------------
	+TotEng = -3295.3168 KinEng = 655.6687 Temp = 303.8167
	+PotEng = -3950.9855 E_bond = 0.2930 E_angle = 1.4714
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4532
	+E_coul = 27042.4572 E_long = -31735.6603 Press = 157.7193
	+Volume = 10842.1940
	+SHAKE stats (type/ave/delta) on step 180000
	+ 2 0.956998 7.31707e-06
	+ 2 104.52 0.000507804
	+---------------- Step 180000 ----- CPU = 1714.7454 (sec) ----------------
	+TotEng = -3301.6028 KinEng = 626.9665 Temp = 290.5169
	+PotEng = -3928.5693 E_bond = 0.2745 E_angle = 1.3952
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0397
	+E_coul = 27073.7844 E_long = -31739.0631 Press = -281.8689
	+Volume = 11090.4114
	+SHAKE stats (type/ave/delta) on step 185000
	+ 2 0.957004 6.8476e-06
	+ 2 104.52 0.000545233
	+---------------- Step 185000 ----- CPU = 1763.7639 (sec) ----------------
	+TotEng = -3269.9581 KinEng = 624.6795 Temp = 289.4572
	+PotEng = -3894.6376 E_bond = 0.3021 E_angle = 0.7232
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.4709
	+E_coul = 27174.8301 E_long = -31738.9639 Press = -775.6738
	+Volume = 10824.9363
	+SHAKE stats (type/ave/delta) on step 190000
	+ 2 0.957008 5.36452e-06
	+ 2 104.52 0.000403318
	+---------------- Step 190000 ----- CPU = 1812.8594 (sec) ----------------
	+TotEng = -3268.0362 KinEng = 663.4869 Temp = 307.4394
	+PotEng = -3931.5231 E_bond = 0.4297 E_angle = 2.4843
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.6304
	+E_coul = 27090.7899 E_long = -31738.8573 Press = -323.8265
	+Volume = 10926.3099
	+SHAKE stats (type/ave/delta) on step 195000
	+ 2 0.95702 4.5176e-06
	+ 2 104.52 0.000374218
	+---------------- Step 195000 ----- CPU = 1861.7414 (sec) ----------------
	+TotEng = -3316.5254 KinEng = 648.8663 Temp = 300.6646
	+PotEng = -3965.3917 E_bond = 0.3019 E_angle = 0.5383
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.8806
	+E_coul = 26988.4798 E_long = -31734.5923 Press = 508.1798
	+Volume = 10877.3384
	+SHAKE stats (type/ave/delta) on step 200000
	+ 2 0.956979 4.63919e-06
	+ 2 104.52 0.000456019
	+---------------- Step 200000 ----- CPU = 1910.3103 (sec) ----------------
	+TotEng = -3215.7558 KinEng = 651.2190 Temp = 301.7548
	+PotEng = -3866.9748 E_bond = 0.5678 E_angle = 0.6661
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.9384
	+E_coul = 27179.3935 E_long = -31736.5406 Press = -58.5989
	+Volume = 10907.5369
	+SHAKE stats (type/ave/delta) on step 205000
	+ 2 0.956997 4.74452e-06
	+ 2 104.52 0.000435271
	+---------------- Step 205000 ----- CPU = 1958.9186 (sec) ----------------
	+TotEng = -3257.2505 KinEng = 654.3610 Temp = 303.2107
	+PotEng = -3911.6115 E_bond = 0.4324 E_angle = 1.6873
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8104
	+E_coul = 27073.3703 E_long = -31735.9119 Press = 478.4983
	+Volume = 10892.6503
	+SHAKE stats (type/ave/delta) on step 210000
	+ 2 0.957028 9.2755e-06
	+ 2 104.52 0.000720092
	+---------------- Step 210000 ----- CPU = 2007.6586 (sec) ----------------
	+TotEng = -3305.9432 KinEng = 642.4308 Temp = 297.6826
	+PotEng = -3948.3740 E_bond = 0.3480 E_angle = 2.2906
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.8035
	+E_coul = 27055.5524 E_long = -31738.3684 Press = -515.1509
	+Volume = 11010.5221
	+SHAKE stats (type/ave/delta) on step 215000
	+ 2 0.957046 5.03518e-06
	+ 2 104.52 0.000416955
	+---------------- Step 215000 ----- CPU = 2055.4203 (sec) ----------------
	+TotEng = -3337.3438 KinEng = 615.9450 Temp = 285.4099
	+PotEng = -3953.2888 E_bond = 0.1704 E_angle = 1.1270
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3993
	+E_coul = 27003.0680 E_long = -31740.0535 Press = 523.0144
	+Volume = 11077.4546
	+SHAKE stats (type/ave/delta) on step 220000
	+ 2 0.957005 9.18316e-06
	+ 2 104.52 0.000703892
	+---------------- Step 220000 ----- CPU = 2102.7277 (sec) ----------------
	+TotEng = -3254.3749 KinEng = 654.6940 Temp = 303.3650
	+PotEng = -3909.0689 E_bond = 0.1050 E_angle = 0.8757
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2038
	+E_coul = 27095.2404 E_long = -31735.4938 Press = 157.6413
	+Volume = 10943.4521
	+SHAKE stats (type/ave/delta) on step 225000
	+ 2 0.957037 5.0528e-06
	+ 2 104.52 0.000437055
	+---------------- Step 225000 ----- CPU = 2150.1017 (sec) ----------------
	+TotEng = -3274.5456 KinEng = 651.9825 Temp = 302.1086
	+PotEng = -3926.5281 E_bond = 0.1621 E_angle = 2.0057
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5170
	+E_coul = 27096.2166 E_long = -31735.4296 Press = -276.1525
	+Volume = 10992.1723
	+SHAKE stats (type/ave/delta) on step 230000
	+ 2 0.956981 6.52626e-06
	+ 2 104.52 0.000617088
	+---------------- Step 230000 ----- CPU = 2197.3254 (sec) ----------------
	+TotEng = -3319.4746 KinEng = 637.2571 Temp = 295.2853
	+PotEng = -3956.7317 E_bond = 0.1287 E_angle = 1.5557
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8887
	+E_coul = 27017.2480 E_long = -31737.5527 Press = 557.0290
	+Volume = 10820.0249
	+SHAKE stats (type/ave/delta) on step 235000
	+ 2 0.956989 4.93138e-06
	+ 2 104.52 0.000424092
	+---------------- Step 235000 ----- CPU = 2245.1346 (sec) ----------------
	+TotEng = -3330.1533 KinEng = 641.9484 Temp = 297.4591
	+PotEng = -3972.1016 E_bond = 0.2895 E_angle = 1.1706
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.4588
	+E_coul = 27044.9563 E_long = -31738.9769 Press = -473.2057
	+Volume = 10949.6219
	+SHAKE stats (type/ave/delta) on step 240000
	+ 2 0.956926 1.05216e-05
	+ 2 104.52 0.000603143
	+---------------- Step 240000 ----- CPU = 2293.4435 (sec) ----------------
	+TotEng = -3279.8020 KinEng = 659.6524 Temp = 305.6626
	+PotEng = -3939.4544 E_bond = 0.5262 E_angle = 1.5705
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1027
	+E_coul = 27056.9445 E_long = -31737.5982 Press = 139.0912
	+Volume = 10791.9755
	+SHAKE stats (type/ave/delta) on step 245000
	+ 2 0.957031 7.35633e-06
	+ 2 104.52 0.000475889
	+---------------- Step 245000 ----- CPU = 2341.8614 (sec) ----------------
	+TotEng = -3323.0349 KinEng = 650.2333 Temp = 301.2981
	+PotEng = -3973.2682 E_bond = 0.0816 E_angle = 2.0098
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5445
	+E_coul = 26994.0226 E_long = -31736.9268 Press = 380.5477
	+Volume = 10862.3053
	+SHAKE stats (type/ave/delta) on step 250000
	+ 2 0.95702 1.06199e-05
	+ 2 104.52 0.00076307
	+---------------- Step 250000 ----- CPU = 2390.4025 (sec) ----------------
	+TotEng = -3239.8790 KinEng = 672.0422 Temp = 311.4036
	+PotEng = -3911.9212 E_bond = 0.4667 E_angle = 1.7991
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3129
	+E_coul = 27091.8170 E_long = -31735.3169 Press = -227.2628
	+Volume = 11198.9187
	+SHAKE stats (type/ave/delta) on step 255000
	+ 2 0.957043 5.36448e-06
	+ 2 104.52 0.000440738
	+---------------- Step 255000 ----- CPU = 2436.5335 (sec) ----------------
	+TotEng = -3346.9799 KinEng = 617.0453 Temp = 285.9198
	+PotEng = -3964.0253 E_bond = 0.0600 E_angle = 1.5093
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7734
	+E_coul = 26996.2741 E_long = -31737.6421 Press = 215.4162
	+Volume = 11079.9573
	+SHAKE stats (type/ave/delta) on step 260000
	+ 2 0.957015 8.82266e-06
	+ 2 104.52 0.000495981
	+---------------- Step 260000 ----- CPU = 2482.1895 (sec) ----------------
	+TotEng = -3263.1994 KinEng = 641.1428 Temp = 297.0858
	+PotEng = -3904.3422 E_bond = 0.3283 E_angle = 1.7844
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7976
	+E_coul = 27073.8903 E_long = -31735.1427 Press = 840.3867
	+Volume = 10880.2420
	+SHAKE stats (type/ave/delta) on step 265000
	+ 2 0.956968 4.74335e-06
	+ 2 104.52 0.000545374
	+---------------- Step 265000 ----- CPU = 2528.7308 (sec) ----------------
	+TotEng = -3322.4925 KinEng = 671.4653 Temp = 311.1363
	+PotEng = -3993.9578 E_bond = 0.0586 E_angle = 2.1809
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.2043
	+E_coul = 26939.6660 E_long = -31738.0676 Press = 711.1618
	+Volume = 10885.0947
	+SHAKE stats (type/ave/delta) on step 270000
	+ 2 0.957003 2.44894e-05
	+ 2 104.52 0.00188634
	+---------------- Step 270000 ----- CPU = 2574.2190 (sec) ----------------
	+TotEng = -3287.7174 KinEng = 625.0631 Temp = 289.6350
	+PotEng = -3912.7805 E_bond = 1.0394 E_angle = 2.0713
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2081
	+E_coul = 27101.0123 E_long = -31738.1116 Press = -425.3938
	+Volume = 11072.2340
	+SHAKE stats (type/ave/delta) on step 275000
	+ 2 0.957052 2.3755e-05
	+ 2 104.52 0.00160034
	+---------------- Step 275000 ----- CPU = 2620.2517 (sec) ----------------
	+TotEng = -3224.8200 KinEng = 659.5250 Temp = 305.6035
	+PotEng = -3884.3450 E_bond = 0.7360 E_angle = 1.9736
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.7089
	+E_coul = 27175.5178 E_long = -31735.2813 Press = -679.0213
	+Volume = 10776.0378
	+SHAKE stats (type/ave/delta) on step 280000
	+ 2 0.95695 5.08589e-06
	+ 2 104.52 0.000415969
	+---------------- Step 280000 ----- CPU = 2668.3115 (sec) ----------------
	+TotEng = -3241.9796 KinEng = 670.3438 Temp = 310.6167
	+PotEng = -3912.3234 E_bond = 0.0242 E_angle = 1.3693
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7806
	+E_coul = 27065.2858 E_long = -31736.7833 Press = 534.9253
	+Volume = 11017.9459
	+SHAKE stats (type/ave/delta) on step 285000
	+ 2 0.956993 8.21309e-06
	+ 2 104.52 0.000554261
	+---------------- Step 285000 ----- CPU = 2717.4506 (sec) ----------------
	+TotEng = -3279.3795 KinEng = 618.2746 Temp = 286.4894
	+PotEng = -3897.6541 E_bond = 0.2725 E_angle = 1.6627
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.8973
	+E_coul = 27131.1861 E_long = -31734.6726 Press = -782.1150
	+Volume = 11152.8461
	+SHAKE stats (type/ave/delta) on step 290000
	+ 2 0.957073 4.84517e-06
	+ 2 104.52 0.000410716
	+---------------- Step 290000 ----- CPU = 2765.2123 (sec) ----------------
	+TotEng = -3261.2564 KinEng = 652.6837 Temp = 302.4335
	+PotEng = -3913.9401 E_bond = 0.6450 E_angle = 1.3389
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.5574
	+E_coul = 27061.4251 E_long = -31738.9064 Press = 769.6580
	+Volume = 11016.7445
	+SHAKE stats (type/ave/delta) on step 295000
	+ 2 0.95705 1.46144e-05
	+ 2 104.52 0.000867214
	+---------------- Step 295000 ----- CPU = 2814.1168 (sec) ----------------
	+TotEng = -3315.2966 KinEng = 638.5570 Temp = 295.8876
	+PotEng = -3953.8535 E_bond = 0.0947 E_angle = 1.0339
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4254
	+E_coul = 27029.5394 E_long = -31735.9470 Press = 3.5273
	+Volume = 11046.1634
	+SHAKE stats (type/ave/delta) on step 300000
	+ 2 0.956986 5.34253e-06
	+ 2 104.52 0.000519314
	+---------------- Step 300000 ----- CPU = 2862.3906 (sec) ----------------
	+TotEng = -3297.3479 KinEng = 647.9223 Temp = 300.2272
	+PotEng = -3945.2702 E_bond = 0.2073 E_angle = 1.3663
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.6468
	+E_coul = 27067.4893 E_long = -31735.9798 Press = -400.3429
	+Volume = 11021.9097
	+SHAKE stats (type/ave/delta) on step 305000
	+ 2 0.95697 5.68212e-06
	+ 2 104.52 0.000705387
	+---------------- Step 305000 ----- CPU = 2910.3556 (sec) ----------------
	+TotEng = -3337.9919 KinEng = 626.2299 Temp = 290.1756
	+PotEng = -3964.2219 E_bond = 0.0603 E_angle = 0.6009
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2801
	+E_coul = 27018.5038 E_long = -31739.6669 Press = 465.0449
	+Volume = 10712.5280
	+SHAKE stats (type/ave/delta) on step 310000
	+ 2 0.956978 4.927e-06
	+ 2 104.52 0.000490676
	+---------------- Step 310000 ----- CPU = 2958.1915 (sec) ----------------
	+TotEng = -3300.1638 KinEng = 637.0428 Temp = 295.1860
	+PotEng = -3937.2066 E_bond = 0.2224 E_angle = 0.4649
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3123
	+E_coul = 27070.4963 E_long = -31736.7025 Press = -438.4283
	+Volume = 11178.1311
	+SHAKE stats (type/ave/delta) on step 315000
	+ 2 0.956975 6.44445e-06
	+ 2 104.52 0.000435982
	+---------------- Step 315000 ----- CPU = 3005.6128 (sec) ----------------
	+TotEng = -3296.0732 KinEng = 647.2876 Temp = 299.9331
	+PotEng = -3943.3608 E_bond = 0.0955 E_angle = 0.9996
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7871
	+E_coul = 27058.3446 E_long = -31739.5875 Press = -9.4694
	+Volume = 10784.6470
	+SHAKE stats (type/ave/delta) on step 320000
	+ 2 0.956966 6.75268e-06
	+ 2 104.52 0.000790104
	+---------------- Step 320000 ----- CPU = 3053.6165 (sec) ----------------
	+TotEng = -3299.7223 KinEng = 647.2103 Temp = 299.8973
	+PotEng = -3946.9326 E_bond = 0.1039 E_angle = 0.7728
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6184
	+E_coul = 27080.2903 E_long = -31739.7180 Press = -646.8601
	+Volume = 10880.1876
	+SHAKE stats (type/ave/delta) on step 325000
	+ 2 0.957028 1.73251e-05
	+ 2 104.52 0.00151343
	+---------------- Step 325000 ----- CPU = 3101.1583 (sec) ----------------
	+TotEng = -3332.6281 KinEng = 617.1541 Temp = 285.9702
	+PotEng = -3949.7822 E_bond = 0.1253 E_angle = 0.5746
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6613
	+E_coul = 27061.1063 E_long = -31737.2497 Press = -548.1481
	+Volume = 11023.1265
	+SHAKE stats (type/ave/delta) on step 330000
	+ 2 0.956978 4.87571e-06
	+ 2 104.52 0.000452563
	+---------------- Step 330000 ----- CPU = 3149.3371 (sec) ----------------
	+TotEng = -3295.5778 KinEng = 641.4928 Temp = 297.2480
	+PotEng = -3937.0706 E_bond = 0.0800 E_angle = 0.9159
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0867
	+E_coul = 27020.1922 E_long = -31736.3453 Press = 736.6243
	+Volume = 11053.4988
	+SHAKE stats (type/ave/delta) on step 335000
	+ 2 0.957005 8.99351e-06
	+ 2 104.52 0.000633111
	+---------------- Step 335000 ----- CPU = 3197.9304 (sec) ----------------
	+TotEng = -3295.7008 KinEng = 649.1201 Temp = 300.7822
	+PotEng = -3944.8209 E_bond = 0.0264 E_angle = 0.4985
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1730
	+E_coul = 27024.8422 E_long = -31736.3610 Press = 1132.1319
	+Volume = 10634.5882
	+SHAKE stats (type/ave/delta) on step 340000
	+ 2 0.957066 7.36676e-06
	+ 2 104.52 0.000820825
	+---------------- Step 340000 ----- CPU = 3246.7823 (sec) ----------------
	+TotEng = -3219.7995 KinEng = 629.8161 Temp = 291.8374
	+PotEng = -3849.6157 E_bond = 0.2511 E_angle = 0.7575
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 633.5587
	+E_coul = 27251.1910 E_long = -31735.3739 Press = -1284.0219
	+Volume = 10943.5708
	+SHAKE stats (type/ave/delta) on step 345000
	+ 2 0.957086 5.70767e-06
	+ 2 104.52 0.000480085
	+---------------- Step 345000 ----- CPU = 3295.3216 (sec) ----------------
	+TotEng = -3272.5718 KinEng = 643.5958 Temp = 298.2224
	+PotEng = -3916.1676 E_bond = 0.4005 E_angle = 0.4802
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7537
	+E_coul = 27068.3347 E_long = -31738.1366 Press = 630.5407
	+Volume = 10866.4505
	+SHAKE stats (type/ave/delta) on step 350000
	+ 2 0.957034 8.1037e-06
	+ 2 104.52 0.000678895
	+---------------- Step 350000 ----- CPU = 3343.6134 (sec) ----------------
	+TotEng = -3246.4503 KinEng = 666.0288 Temp = 308.6172
	+PotEng = -3912.4791 E_bond = 0.6735 E_angle = 2.2950
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7094
	+E_coul = 27115.7893 E_long = -31736.9463 Press = -130.0815
	+Volume = 10784.4104
	+SHAKE stats (type/ave/delta) on step 355000
	+ 2 0.956992 8.32623e-06
	+ 2 104.52 0.000461083
	+---------------- Step 355000 ----- CPU = 3391.6770 (sec) ----------------
	+TotEng = -3260.4531 KinEng = 648.6160 Temp = 300.5486
	+PotEng = -3909.0691 E_bond = 1.2653 E_angle = 1.9640
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.9928
	+E_coul = 27073.3959 E_long = -31733.6870 Press = 772.6068
	+Volume = 10712.4453
	+SHAKE stats (type/ave/delta) on step 360000
	+ 2 0.957014 6.15488e-06
	+ 2 104.52 0.000565192
	+---------------- Step 360000 ----- CPU = 3439.9309 (sec) ----------------
	+TotEng = -3313.4922 KinEng = 635.8635 Temp = 294.6396
	+PotEng = -3949.3558 E_bond = 0.2244 E_angle = 0.9055
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4359
	+E_coul = 27003.4670 E_long = -31735.3884 Press = 779.8066
	+Volume = 10811.8121
	+SHAKE stats (type/ave/delta) on step 365000
	+ 2 0.956992 5.51843e-06
	+ 2 104.52 0.000478838
	+---------------- Step 365000 ----- CPU = 3488.5548 (sec) ----------------
	+TotEng = -3285.0488 KinEng = 620.2425 Temp = 287.4012
	+PotEng = -3905.2913 E_bond = 0.1308 E_angle = 2.0353
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5250
	+E_coul = 27135.1094 E_long = -31736.0918 Press = -714.0830
	+Volume = 10899.2186
	+SHAKE stats (type/ave/delta) on step 370000
	+ 2 0.957001 9.6802e-06
	+ 2 104.52 0.000959553
	+---------------- Step 370000 ----- CPU = 3536.7582 (sec) ----------------
	+TotEng = -3292.7576 KinEng = 629.1651 Temp = 291.5357
	+PotEng = -3921.9227 E_bond = 0.3077 E_angle = 0.7828
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.8487
	+E_coul = 27110.7535 E_long = -31736.6154 Press = -348.4454
	+Volume = 10891.9770
	+SHAKE stats (type/ave/delta) on step 375000
	+ 2 0.957019 5.03595e-06
	+ 2 104.52 0.000408806
	+---------------- Step 375000 ----- CPU = 3584.9102 (sec) ----------------
	+TotEng = -3346.2108 KinEng = 644.3284 Temp = 298.5619
	+PotEng = -3990.5392 E_bond = 1.4167 E_angle = 1.8446
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9027
	+E_coul = 27032.4492 E_long = -31739.1523 Press = -1078.4956
	+Volume = 10872.8716
	+SHAKE stats (type/ave/delta) on step 380000
	+ 2 0.957014 6.59509e-06
	+ 2 104.52 0.000653493
	+---------------- Step 380000 ----- CPU = 3630.9576 (sec) ----------------
	+TotEng = -3318.2089 KinEng = 659.8605 Temp = 305.7590
	+PotEng = -3978.0694 E_bond = 0.9925 E_angle = 2.4501
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2163
	+E_coul = 27039.5104 E_long = -31738.2388 Press = -581.8468
	+Volume = 10952.4952
	+SHAKE stats (type/ave/delta) on step 385000
	+ 2 0.957046 8.61881e-06
	+ 2 104.52 0.000865287
	+---------------- Step 385000 ----- CPU = 3676.7051 (sec) ----------------
	+TotEng = -3288.0682 KinEng = 669.5886 Temp = 310.2667
	+PotEng = -3957.6568 E_bond = 0.1384 E_angle = 2.4553
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9085
	+E_coul = 27026.2168 E_long = -31738.3757 Press = 428.5714
	+Volume = 10783.1475
	+SHAKE stats (type/ave/delta) on step 390000
	+ 2 0.956979 8.28436e-06
	+ 2 104.52 0.000851922
	+---------------- Step 390000 ----- CPU = 3721.5361 (sec) ----------------
	+TotEng = -3290.8859 KinEng = 626.2016 Temp = 290.1625
	+PotEng = -3917.0875 E_bond = 0.6045 E_angle = 2.9547
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1380
	+E_coul = 27058.7904 E_long = -31735.5751 Press = 107.5843
	+Volume = 11233.7445
	+SHAKE stats (type/ave/delta) on step 395000
	+ 2 0.956969 5.49049e-06
	+ 2 104.52 0.000458352
	+---------------- Step 395000 ----- CPU = 3766.1464 (sec) ----------------
	+TotEng = -3280.4823 KinEng = 661.6336 Temp = 306.5806
	+PotEng = -3942.1159 E_bond = 1.1661 E_angle = 0.7305
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.7926
	+E_coul = 27104.5220 E_long = -31737.3270 Press = -969.3715
	+Volume = 10738.9832
	+SHAKE stats (type/ave/delta) on step 400000
	+ 2 0.956951 5.86779e-06
	+ 2 104.52 0.000541001
	+---------------- Step 400000 ----- CPU = 3811.8164 (sec) ----------------
	+TotEng = -3273.3258 KinEng = 631.2917 Temp = 292.5211
	+PotEng = -3904.6175 E_bond = 0.1001 E_angle = 4.5799
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.7905
	+E_coul = 27150.8030 E_long = -31734.8910 Press = -1089.0884
	+Volume = 11052.8720
	+SHAKE stats (type/ave/delta) on step 405000
	+ 2 0.956975 4.63424e-06
	+ 2 104.52 0.000459991
	+---------------- Step 405000 ----- CPU = 3861.0787 (sec) ----------------
	+TotEng = -3259.8100 KinEng = 630.1482 Temp = 291.9912
	+PotEng = -3889.9582 E_bond = 0.1335 E_angle = 1.8416
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.1188
	+E_coul = 27137.9658 E_long = -31735.0178 Press = -260.3248
	+Volume = 10941.1107
	+SHAKE stats (type/ave/delta) on step 410000
	+ 2 0.957016 6.98333e-06
	+ 2 104.52 0.000692676
	+---------------- Step 410000 ----- CPU = 3909.3051 (sec) ----------------
	+TotEng = -3271.0420 KinEng = 632.0459 Temp = 292.8706
	+PotEng = -3903.0879 E_bond = 0.1187 E_angle = 2.1870
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2430
	+E_coul = 27105.3953 E_long = -31739.0320 Press = 472.1840
	+Volume = 10781.3268
	+SHAKE stats (type/ave/delta) on step 415000
	+ 2 0.956951 4.05832e-06
	+ 2 104.52 0.000370053
	+---------------- Step 415000 ----- CPU = 3957.1819 (sec) ----------------
	+TotEng = -3252.1724 KinEng = 657.9258 Temp = 304.8625
	+PotEng = -3910.0983 E_bond = 0.5271 E_angle = 0.7096
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0186
	+E_coul = 27112.2423 E_long = -31736.5959 Press = 2.9874
	+Volume = 10855.6127
	+SHAKE stats (type/ave/delta) on step 420000
	+ 2 0.956953 8.05814e-06
	+ 2 104.52 0.000738544
	+---------------- Step 420000 ----- CPU = 4005.7787 (sec) ----------------
	+TotEng = -3373.4114 KinEng = 633.8190 Temp = 293.6922
	+PotEng = -4007.2305 E_bond = 1.6560 E_angle = 1.4362
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.0746
	+E_coul = 26946.6800 E_long = -31739.0772 Press = 167.4820
	+Volume = 10677.2101
	+SHAKE stats (type/ave/delta) on step 425000
	+ 2 0.956984 9.73831e-06
	+ 2 104.52 0.000870894
	+---------------- Step 425000 ----- CPU = 4054.6753 (sec) ----------------
	+TotEng = -3249.3321 KinEng = 679.6507 Temp = 314.9292
	+PotEng = -3928.9828 E_bond = 0.2302 E_angle = 2.2612
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.7510
	+E_coul = 27107.7834 E_long = -31738.0086 Press = -498.9518
	+Volume = 10931.1166
	+SHAKE stats (type/ave/delta) on step 430000
	+ 2 0.957043 8.44971e-06
	+ 2 104.52 0.000573258
	+---------------- Step 430000 ----- CPU = 4103.5681 (sec) ----------------
	+TotEng = -3281.3727 KinEng = 656.4370 Temp = 304.1727
	+PotEng = -3937.8097 E_bond = 1.4310 E_angle = 1.7355
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.8292
	+E_coul = 27049.2344 E_long = -31738.0398 Press = 78.5216
	+Volume = 10809.6204
	+SHAKE stats (type/ave/delta) on step 435000
	+ 2 0.957017 4.6223e-06
	+ 2 104.52 0.000495876
	+---------------- Step 435000 ----- CPU = 4152.3587 (sec) ----------------
	+TotEng = -3242.8309 KinEng = 675.9029 Temp = 313.1926
	+PotEng = -3918.7338 E_bond = 0.1696 E_angle = 2.3928
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.4822
	+E_coul = 27118.7188 E_long = -31737.4971 Press = -768.2445
	+Volume = 10998.1783
	+SHAKE stats (type/ave/delta) on step 440000
	+ 2 0.957011 6.29869e-06
	+ 2 104.52 0.000457296
	+---------------- Step 440000 ----- CPU = 4202.0330 (sec) ----------------
	+TotEng = -3246.3175 KinEng = 652.7857 Temp = 302.4808
	+PotEng = -3899.1032 E_bond = 0.4741 E_angle = 1.2318
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6523
	+E_coul = 27114.0300 E_long = -31733.4915 Press = 54.4052
	+Volume = 10767.6215
	+SHAKE stats (type/ave/delta) on step 445000
	+ 2 0.957047 7.49404e-06
	+ 2 104.52 0.000623454
	+---------------- Step 445000 ----- CPU = 4250.8522 (sec) ----------------
	+TotEng = -3262.0602 KinEng = 660.4567 Temp = 306.0353
	+PotEng = -3922.5169 E_bond = 0.3623 E_angle = 2.4148
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6630
	+E_coul = 27061.2358 E_long = -31738.1928 Press = 478.0984
	+Volume = 10882.2957
	+SHAKE stats (type/ave/delta) on step 450000
	+ 2 0.956994 1.2224e-05
	+ 2 104.52 0.00105909
	+---------------- Step 450000 ----- CPU = 4299.3836 (sec) ----------------
	+TotEng = -3299.0142 KinEng = 613.2751 Temp = 284.1728
	+PotEng = -3912.2892 E_bond = 0.3207 E_angle = 2.1195
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8265
	+E_coul = 27063.7890 E_long = -31734.3449 Press = 61.4815
	+Volume = 11258.0807
	+SHAKE stats (type/ave/delta) on step 455000
	+ 2 0.956987 6.02372e-06
	+ 2 104.52 0.0005195
	+---------------- Step 455000 ----- CPU = 4347.3482 (sec) ----------------
	+TotEng = -3307.7741 KinEng = 648.7607 Temp = 300.6157
	+PotEng = -3956.5348 E_bond = 0.9182 E_angle = 2.1642
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1109
	+E_coul = 27042.5420 E_long = -31737.2702 Press = -483.1812
	+Volume = 11020.0782
	+SHAKE stats (type/ave/delta) on step 460000
	+ 2 0.956987 8.9005e-06
	+ 2 104.52 0.000669093
	+---------------- Step 460000 ----- CPU = 4394.0139 (sec) ----------------
	+TotEng = -3343.5339 KinEng = 651.1486 Temp = 301.7222
	+PotEng = -3994.6825 E_bond = 0.3370 E_angle = 2.5204
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8258
	+E_coul = 26988.3442 E_long = -31736.7100 Press = -390.0611
	+Volume = 11142.5047
	+SHAKE stats (type/ave/delta) on step 465000
	+ 2 0.95698 9.78183e-06
	+ 2 104.52 0.000726445
	+---------------- Step 465000 ----- CPU = 4440.2475 (sec) ----------------
	+TotEng = -3336.9544 KinEng = 661.8629 Temp = 306.6869
	+PotEng = -3998.8173 E_bond = 0.2092 E_angle = 2.4254
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4747
	+E_coul = 26990.0166 E_long = -31734.9433 Press = -615.1866
	+Volume = 11060.8749
	+SHAKE stats (type/ave/delta) on step 470000
	+ 2 0.956982 5.50053e-06
	+ 2 104.52 0.000458926
	+---------------- Step 470000 ----- CPU = 4487.1702 (sec) ----------------
	+TotEng = -3241.6498 KinEng = 637.9878 Temp = 295.6239
	+PotEng = -3879.6377 E_bond = 0.3390 E_angle = 0.6506
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2331
	+E_coul = 27165.7496 E_long = -31736.6100 Press = -457.2133
	+Volume = 11156.7255
	+SHAKE stats (type/ave/delta) on step 475000
	+ 2 0.956975 6.09678e-06
	+ 2 104.52 0.00060886
	+---------------- Step 475000 ----- CPU = 4535.0100 (sec) ----------------
	+TotEng = -3322.1178 KinEng = 631.2789 Temp = 292.5152
	+PotEng = -3953.3967 E_bond = 0.1151 E_angle = 1.0275
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8916
	+E_coul = 27040.4028 E_long = -31735.8337 Press = -346.8495
	+Volume = 10985.7074
	+SHAKE stats (type/ave/delta) on step 480000
	+ 2 0.95702 1.11489e-05
	+ 2 104.52 0.000501159
	+---------------- Step 480000 ----- CPU = 4583.4648 (sec) ----------------
	+TotEng = -3274.1908 KinEng = 660.4297 Temp = 306.0228
	+PotEng = -3934.6205 E_bond = 1.5379 E_angle = 1.5134
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.5003
	+E_coul = 27012.4953 E_long = -31735.6675 Press = 1335.5467
	+Volume = 10834.8938
	+SHAKE stats (type/ave/delta) on step 485000
	+ 2 0.95699 7.69195e-06
	+ 2 104.52 0.000668182
	+---------------- Step 485000 ----- CPU = 4631.8364 (sec) ----------------
	+TotEng = -3262.7448 KinEng = 660.0522 Temp = 305.8479
	+PotEng = -3922.7971 E_bond = 0.1804 E_angle = 0.7676
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0946
	+E_coul = 27082.6033 E_long = -31737.4429 Press = -199.4004
	+Volume = 11290.7315
	+SHAKE stats (type/ave/delta) on step 490000
	+ 2 0.957051 8.84509e-06
	+ 2 104.52 0.000808004
	+---------------- Step 490000 ----- CPU = 4679.4081 (sec) ----------------
	+TotEng = -3344.6546 KinEng = 624.8327 Temp = 289.5282
	+PotEng = -3969.4873 E_bond = 0.8212 E_angle = 1.1622
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3658
	+E_coul = 27020.4104 E_long = -31738.2470 Press = 409.6071
	+Volume = 10791.8278
	+SHAKE stats (type/ave/delta) on step 495000
	+ 2 0.957044 4.56807e-06
	+ 2 104.52 0.000419893
	+---------------- Step 495000 ----- CPU = 4728.3216 (sec) ----------------
	+TotEng = -3271.7087 KinEng = 643.8236 Temp = 298.3280
	+PotEng = -3915.5323 E_bond = 0.3438 E_angle = 1.9874
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3628
	+E_coul = 27096.4128 E_long = -31737.6391 Press = -353.4733
	+Volume = 11009.7599
	+SHAKE stats (type/ave/delta) on step 500000
	+ 2 0.956991 8.63469e-06
	+ 2 104.52 0.000828753
	+---------------- Step 500000 ----- CPU = 4777.4330 (sec) ----------------
	+TotEng = -3260.3599 KinEng = 674.6947 Temp = 312.6327
	+PotEng = -3935.0546 E_bond = 0.6658 E_angle = 0.5298
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5172
	+E_coul = 27087.8301 E_long = -31737.5975 Press = -713.5000
	+Volume = 11124.8555
	+SHAKE stats (type/ave/delta) on step 505000
	+ 2 0.957006 5.84627e-06
	+ 2 104.52 0.000458717
	+---------------- Step 505000 ----- CPU = 4825.7688 (sec) ----------------
	+TotEng = -3304.2558 KinEng = 653.1391 Temp = 302.6445
	+PotEng = -3957.3949 E_bond = 0.5788 E_angle = 1.3818
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.2410
	+E_coul = 27005.6537 E_long = -31735.2501 Press = 653.4642
	+Volume = 10782.4164
	+SHAKE stats (type/ave/delta) on step 510000
	+ 2 0.957048 4.48921e-06
	+ 2 104.52 0.000509265
	+---------------- Step 510000 ----- CPU = 4872.5574 (sec) ----------------
	+TotEng = -3293.6183 KinEng = 659.3135 Temp = 305.5055
	+PotEng = -3952.9317 E_bond = 1.6527 E_angle = 1.5647
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.1979
	+E_coul = 27019.9663 E_long = -31738.3134 Press = 56.9969
	+Volume = 11012.8592
	+SHAKE stats (type/ave/delta) on step 515000
	+ 2 0.956967 6.71726e-06
	+ 2 104.52 0.000541522
	+---------------- Step 515000 ----- CPU = 4917.5137 (sec) ----------------
	+TotEng = -3242.9252 KinEng = 689.9725 Temp = 319.7120
	+PotEng = -3932.8977 E_bond = 0.2898 E_angle = 2.8102
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0751
	+E_coul = 27031.9326 E_long = -31737.0055 Press = 729.9840
	+Volume = 10869.6685
	+SHAKE stats (type/ave/delta) on step 520000
	+ 2 0.957013 6.56296e-06
	+ 2 104.52 0.000501103
	+---------------- Step 520000 ----- CPU = 4962.4741 (sec) ----------------
	+TotEng = -3293.6638 KinEng = 650.2473 Temp = 301.3046
	+PotEng = -3943.9112 E_bond = 0.2120 E_angle = 1.4162
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.7695
	+E_coul = 27032.4466 E_long = -31736.7555 Press = 662.8957
	+Volume = 10829.7459
	+SHAKE stats (type/ave/delta) on step 525000
	+ 2 0.957036 6.42912e-06
	+ 2 104.52 0.000452223
	+---------------- Step 525000 ----- CPU = 5007.5880 (sec) ----------------
	+TotEng = -3330.9128 KinEng = 615.7198 Temp = 285.3056
	+PotEng = -3946.6327 E_bond = 0.0431 E_angle = 2.2611
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.2606
	+E_coul = 27096.9383 E_long = -31737.1358 Press = -923.1458
	+Volume = 11046.6674
	+SHAKE stats (type/ave/delta) on step 530000
	+ 2 0.957061 7.95756e-06
	+ 2 104.52 0.000532457
	+---------------- Step 530000 ----- CPU = 5055.0605 (sec) ----------------
	+TotEng = -3264.3850 KinEng = 621.3875 Temp = 287.9318
	+PotEng = -3885.7725 E_bond = 0.2857 E_angle = 3.1816
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8664
	+E_coul = 27128.0458 E_long = -31735.1521 Press = -288.5803
	+Volume = 11139.3826
	+SHAKE stats (type/ave/delta) on step 535000
	+ 2 0.957022 7.61916e-06
	+ 2 104.52 0.000808932
	+---------------- Step 535000 ----- CPU = 5101.8269 (sec) ----------------
	+TotEng = -3315.0353 KinEng = 641.9741 Temp = 297.4710
	+PotEng = -3957.0093 E_bond = 0.4205 E_angle = 1.7196
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4042
	+E_coul = 27071.8316 E_long = -31737.3853 Press = -752.4177
	+Volume = 10981.3564
	+SHAKE stats (type/ave/delta) on step 540000
	+ 2 0.956966 1.35687e-05
	+ 2 104.52 0.00122103
	+---------------- Step 540000 ----- CPU = 5149.7076 (sec) ----------------
	+TotEng = -3282.7617 KinEng = 648.4848 Temp = 300.4878
	+PotEng = -3931.2465 E_bond = 0.7607 E_angle = 0.8254
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0558
	+E_coul = 27025.3485 E_long = -31736.2369 Press = 756.0638
	+Volume = 11167.3623
	+SHAKE stats (type/ave/delta) on step 545000
	+ 2 0.956989 1.07362e-05
	+ 2 104.52 0.000809491
	+---------------- Step 545000 ----- CPU = 5197.7028 (sec) ----------------
	+TotEng = -3271.6181 KinEng = 677.1060 Temp = 313.7500
	+PotEng = -3948.7241 E_bond = 0.2094 E_angle = 1.2737
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.6301
	+E_coul = 27054.6852 E_long = -31737.5224 Press = 76.3684
	+Volume = 10972.5287
	+SHAKE stats (type/ave/delta) on step 550000
	+ 2 0.957064 7.45279e-06
	+ 2 104.52 0.000537593
	+---------------- Step 550000 ----- CPU = 5245.9285 (sec) ----------------
	+TotEng = -3303.0612 KinEng = 659.6100 Temp = 305.6429
	+PotEng = -3962.6712 E_bond = 0.1593 E_angle = 1.1800
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.0004
	+E_coul = 27020.7271 E_long = -31736.7381 Press = 58.1078
	+Volume = 10884.6243
	+SHAKE stats (type/ave/delta) on step 555000
	+ 2 0.95702 1.31433e-05
	+ 2 104.52 0.000835434
	+---------------- Step 555000 ----- CPU = 5293.9056 (sec) ----------------
	+TotEng = -3291.0264 KinEng = 654.2868 Temp = 303.1763
	+PotEng = -3945.3133 E_bond = 0.4425 E_angle = 0.6121
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.4245
	+E_coul = 27031.6705 E_long = -31736.4628 Press = -5.5604
	+Volume = 10999.6353
	+SHAKE stats (type/ave/delta) on step 560000
	+ 2 0.956993 6.54949e-06
	+ 2 104.52 0.000745404
	+---------------- Step 560000 ----- CPU = 5342.4827 (sec) ----------------
	+TotEng = -3265.6512 KinEng = 642.2693 Temp = 297.6078
	+PotEng = -3907.9205 E_bond = 0.4311 E_angle = 1.0226
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.5693
	+E_coul = 27151.8338 E_long = -31736.7774 Press = -621.0268
	+Volume = 10904.5766
	+SHAKE stats (type/ave/delta) on step 565000
	+ 2 0.956983 1.5896e-05
	+ 2 104.52 0.000975904
	+---------------- Step 565000 ----- CPU = 5391.5371 (sec) ----------------
	+TotEng = -3261.9352 KinEng = 652.9975 Temp = 302.5789
	+PotEng = -3914.9328 E_bond = 0.5013 E_angle = 1.0113
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.0568
	+E_coul = 27113.9436 E_long = -31736.4457 Press = -595.7914
	+Volume = 10934.2760
	+SHAKE stats (type/ave/delta) on step 570000
	+ 2 0.957002 5.52398e-06
	+ 2 104.52 0.000394741
	+---------------- Step 570000 ----- CPU = 5440.7108 (sec) ----------------
	+TotEng = -3293.0019 KinEng = 630.9970 Temp = 292.3846
	+PotEng = -3923.9989 E_bond = 0.2881 E_angle = 1.6189
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.6072
	+E_coul = 27098.7855 E_long = -31735.2985 Press = -703.0074
	+Volume = 11057.7729
	+SHAKE stats (type/ave/delta) on step 575000
	+ 2 0.956994 5.23565e-06
	+ 2 104.52 0.000403578
	+---------------- Step 575000 ----- CPU = 5488.2429 (sec) ----------------
	+TotEng = -3238.4544 KinEng = 645.8540 Temp = 299.2688
	+PotEng = -3884.3084 E_bond = 3.0361 E_angle = 1.5387
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3341
	+E_coul = 27121.2787 E_long = -31737.4961 Press = -486.1457
	+Volume = 11173.3613
	+SHAKE stats (type/ave/delta) on step 580000
	+ 2 0.957011 5.03439e-06
	+ 2 104.52 0.000404145
	+---------------- Step 580000 ----- CPU = 5536.2059 (sec) ----------------
	+TotEng = -3305.8920 KinEng = 632.6991 Temp = 293.1733
	+PotEng = -3938.5911 E_bond = 0.9338 E_angle = 1.8281
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.0542
	+E_coul = 27119.0939 E_long = -31739.5011 Press = -1031.8731
	+Volume = 10904.9162
	+SHAKE stats (type/ave/delta) on step 585000
	+ 2 0.957022 5.13613e-06
	+ 2 104.52 0.000597267
	+---------------- Step 585000 ----- CPU = 5583.6933 (sec) ----------------
	+TotEng = -3349.4541 KinEng = 640.9815 Temp = 297.0111
	+PotEng = -3990.4356 E_bond = 0.1689 E_angle = 1.6397
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.5718
	+E_coul = 26963.7885 E_long = -31736.6046 Press = 279.5246
	+Volume = 10997.4550
	+SHAKE stats (type/ave/delta) on step 590000
	+ 2 0.956999 5.12121e-06
	+ 2 104.52 0.000428482
	+---------------- Step 590000 ----- CPU = 5631.3436 (sec) ----------------
	+TotEng = -3304.1872 KinEng = 640.6962 Temp = 296.8789
	+PotEng = -3944.8835 E_bond = 0.6694 E_angle = 1.5188
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.7789
	+E_coul = 27023.9775 E_long = -31735.8280 Press = 729.6177
	+Volume = 10869.8402
	+SHAKE stats (type/ave/delta) on step 595000
	+ 2 0.95697 4.76793e-06
	+ 2 104.52 0.00042217
	+---------------- Step 595000 ----- CPU = 5679.3054 (sec) ----------------
	+TotEng = -3318.2179 KinEng = 659.9521 Temp = 305.8015
	+PotEng = -3978.1700 E_bond = 2.3420 E_angle = 4.3113
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2758
	+E_coul = 27020.0916 E_long = -31738.1906 Press = -733.9966
	+Volume = 10919.4034
	+SHAKE stats (type/ave/delta) on step 600000
	+ 2 0.956974 4.81476e-06
	+ 2 104.52 0.000388134
	+---------------- Step 600000 ----- CPU = 5728.2315 (sec) ----------------
	+TotEng = -3268.7744 KinEng = 623.1896 Temp = 288.7668
	+PotEng = -3891.9639 E_bond = 0.3876 E_angle = 0.4578
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.1592
	+E_coul = 27173.9682 E_long = -31738.9367 Press = -1013.3035
	+Volume = 10991.0692
	+SHAKE stats (type/ave/delta) on step 605000
	+ 2 0.957001 5.03021e-06
	+ 2 104.52 0.000602476
	+---------------- Step 605000 ----- CPU = 5775.6971 (sec) ----------------
	+TotEng = -3298.6954 KinEng = 647.7874 Temp = 300.1647
	+PotEng = -3946.4828 E_bond = 0.0425 E_angle = 1.6622
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3288
	+E_coul = 27058.3914 E_long = -31737.9076 Press = -312.8014
	+Volume = 10953.9862
	+SHAKE stats (type/ave/delta) on step 610000
	+ 2 0.957087 5.35441e-06
	+ 2 104.52 0.000446057
	+---------------- Step 610000 ----- CPU = 5824.3250 (sec) ----------------
	+TotEng = -3262.8429 KinEng = 635.5076 Temp = 294.4746
	+PotEng = -3898.3506 E_bond = 0.7113 E_angle = 1.8787
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.7674
	+E_coul = 27122.8533 E_long = -31733.5613 Press = -608.9595
	+Volume = 11147.1644
	+SHAKE stats (type/ave/delta) on step 615000
	+ 2 0.957015 8.5301e-06
	+ 2 104.52 0.000944159
	+---------------- Step 615000 ----- CPU = 5872.3401 (sec) ----------------
	+TotEng = -3313.0552 KinEng = 655.9955 Temp = 303.9681
	+PotEng = -3969.0507 E_bond = 0.7572 E_angle = 1.5288
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8674
	+E_coul = 27013.3718 E_long = -31738.5760 Press = 316.3048
	+Volume = 10829.0191
	+SHAKE stats (type/ave/delta) on step 620000
	+ 2 0.957011 5.68359e-06
	+ 2 104.52 0.000387917
	+---------------- Step 620000 ----- CPU = 5921.4169 (sec) ----------------
	+TotEng = -3317.7979 KinEng = 623.2702 Temp = 288.8042
	+PotEng = -3941.0681 E_bond = 0.0655 E_angle = 0.7292
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.2170
	+E_coul = 27116.9268 E_long = -31737.0066 Press = -1136.6353
	+Volume = 10941.0239
	+SHAKE stats (type/ave/delta) on step 625000
	+ 2 0.957084 1.01098e-05
	+ 2 104.52 0.000837614
	+---------------- Step 625000 ----- CPU = 5969.3659 (sec) ----------------
	+TotEng = -3242.1027 KinEng = 677.4362 Temp = 313.9030
	+PotEng = -3919.5388 E_bond = 0.3099 E_angle = 2.1646
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3097
	+E_coul = 27061.7245 E_long = -31734.0474 Press = 453.3772
	+Volume = 10921.7687
	+SHAKE stats (type/ave/delta) on step 630000
	+ 2 0.95697 7.08786e-06
	+ 2 104.52 0.000550137
	+---------------- Step 630000 ----- CPU = 6015.8111 (sec) ----------------
	+TotEng = -3301.7001 KinEng = 614.4080 Temp = 284.6977
	+PotEng = -3916.1081 E_bond = 0.3336 E_angle = 1.7334
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2708
	+E_coul = 27079.7654 E_long = -31738.2113 Press = -143.5267
	+Volume = 11119.5943
	+SHAKE stats (type/ave/delta) on step 635000
	+ 2 0.95704 4.81999e-06
	+ 2 104.52 0.00037957
	+---------------- Step 635000 ----- CPU = 6061.3106 (sec) ----------------
	+TotEng = -3283.1947 KinEng = 663.2851 Temp = 307.3458
	+PotEng = -3946.4797 E_bond = 0.0111 E_angle = 3.5488
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6411
	+E_coul = 27052.0780 E_long = -31735.7587 Press = -362.7774
	+Volume = 11123.9713
	+SHAKE stats (type/ave/delta) on step 640000
	+ 2 0.95697 4.69383e-06
	+ 2 104.52 0.000447864
	+---------------- Step 640000 ----- CPU = 6106.8287 (sec) ----------------
	+TotEng = -3229.7935 KinEng = 661.3159 Temp = 306.4334
	+PotEng = -3891.1094 E_bond = 0.3129 E_angle = 4.0022
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6875
	+E_coul = 27065.3360 E_long = -31734.4480 Press = 809.7617
	+Volume = 10990.2942
	+SHAKE stats (type/ave/delta) on step 645000
	+ 2 0.956976 6.49576e-06
	+ 2 104.52 0.000630388
	+---------------- Step 645000 ----- CPU = 6152.8990 (sec) ----------------
	+TotEng = -3313.9684 KinEng = 641.7348 Temp = 297.3601
	+PotEng = -3955.7032 E_bond = 0.4298 E_angle = 2.8922
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6185
	+E_coul = 27007.6948 E_long = -31736.3386 Press = 432.8490
	+Volume = 10841.1593
	+SHAKE stats (type/ave/delta) on step 650000
	+ 2 0.957029 4.8344e-06
	+ 2 104.52 0.000430669
	+---------------- Step 650000 ----- CPU = 6199.9058 (sec) ----------------
	+TotEng = -3208.0381 KinEng = 656.3444 Temp = 304.1298
	+PotEng = -3864.3825 E_bond = 0.1699 E_angle = 3.0744
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7112
	+E_coul = 27159.3435 E_long = -31738.6814 Press = -121.3845
	+Volume = 11204.4302
	+SHAKE stats (type/ave/delta) on step 655000
	+ 2 0.957023 7.01449e-06
	+ 2 104.52 0.000692141
	+---------------- Step 655000 ----- CPU = 6247.1800 (sec) ----------------
	+TotEng = -3286.9484 KinEng = 660.0441 Temp = 305.8441
	+PotEng = -3946.9925 E_bond = 0.4925 E_angle = 1.4769
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0937
	+E_coul = 27055.1500 E_long = -31737.2056 Press = -211.8370
	+Volume = 11049.7726
	+SHAKE stats (type/ave/delta) on step 660000
	+ 2 0.957018 7.42666e-06
	+ 2 104.52 0.0006365
	+---------------- Step 660000 ----- CPU = 6294.4313 (sec) ----------------
	+TotEng = -3272.8930 KinEng = 646.9505 Temp = 299.7769
	+PotEng = -3919.8435 E_bond = 0.2306 E_angle = 1.7247
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2327
	+E_coul = 27057.3037 E_long = -31734.3352 Press = 32.9459
	+Volume = 11184.5705
	+SHAKE stats (type/ave/delta) on step 665000
	+ 2 0.957074 6.76684e-06
	+ 2 104.52 0.000684115
	+---------------- Step 665000 ----- CPU = 6342.0667 (sec) ----------------
	+TotEng = -3284.9055 KinEng = 683.0558 Temp = 316.5070
	+PotEng = -3967.9613 E_bond = 0.5619 E_angle = 0.7440
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0797
	+E_coul = 27008.9252 E_long = -31734.2722 Press = 68.1396
	+Volume = 10930.8499
	+SHAKE stats (type/ave/delta) on step 670000
	+ 2 0.957016 1.64372e-05
	+ 2 104.52 0.00123774
	+---------------- Step 670000 ----- CPU = 6390.4507 (sec) ----------------
	+TotEng = -3264.3151 KinEng = 669.0073 Temp = 309.9974
	+PotEng = -3933.3225 E_bond = 2.1593 E_angle = 1.5556
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9152
	+E_coul = 27048.2578 E_long = -31736.2103 Press = -28.3427
	+Volume = 11105.5920
	+SHAKE stats (type/ave/delta) on step 675000
	+ 2 0.957017 6.58807e-06
	+ 2 104.52 0.000599524
	+---------------- Step 675000 ----- CPU = 6439.0621 (sec) ----------------
	+TotEng = -3346.3335 KinEng = 643.0427 Temp = 297.9662
	+PotEng = -3989.3762 E_bond = 0.4879 E_angle = 2.5155
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1286
	+E_coul = 26988.0596 E_long = -31740.5679 Press = 122.9091
	+Volume = 10976.3610
	+SHAKE stats (type/ave/delta) on step 680000
	+ 2 0.95701 7.03337e-06
	+ 2 104.52 0.000466886
	+---------------- Step 680000 ----- CPU = 6488.0748 (sec) ----------------
	+TotEng = -3276.5446 KinEng = 658.1143 Temp = 304.9499
	+PotEng = -3934.6589 E_bond = 1.2394 E_angle = 1.6440
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.1260
	+E_coul = 27119.2487 E_long = -31739.9170 Press = -1740.5122
	+Volume = 11271.9340
	+SHAKE stats (type/ave/delta) on step 685000
	+ 2 0.957025 1.17754e-05
	+ 2 104.52 0.00111883
	+---------------- Step 685000 ----- CPU = 6536.1981 (sec) ----------------
	+TotEng = -3276.4089 KinEng = 653.1273 Temp = 302.6391
	+PotEng = -3929.5362 E_bond = 0.2500 E_angle = 2.2196
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.5816
	+E_coul = 26997.6477 E_long = -31733.2351 Press = 1268.3477
	+Volume = 10896.9503
	+SHAKE stats (type/ave/delta) on step 690000
	+ 2 0.956987 1.0538e-05
	+ 2 104.52 0.000759119
	+---------------- Step 690000 ----- CPU = 6584.7817 (sec) ----------------
	+TotEng = -3283.7584 KinEng = 651.5480 Temp = 301.9073
	+PotEng = -3935.3064 E_bond = 1.0996 E_angle = 3.0684
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5772
	+E_coul = 27076.7360 E_long = -31737.7876 Press = -452.5598
	+Volume = 10912.7155
	+SHAKE stats (type/ave/delta) on step 695000
	+ 2 0.957013 4.97016e-06
	+ 2 104.52 0.000409833
	+---------------- Step 695000 ----- CPU = 6633.2044 (sec) ----------------
	+TotEng = -3354.2193 KinEng = 621.4752 Temp = 287.9725
	+PotEng = -3975.6946 E_bond = 0.4964 E_angle = 1.4535
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.8801
	+E_coul = 26989.7208 E_long = -31737.2454 Press = 319.2131
	+Volume = 10925.2025
	+SHAKE stats (type/ave/delta) on step 700000
	+ 2 0.957004 6.54071e-06
	+ 2 104.52 0.000696233
	+---------------- Step 700000 ----- CPU = 6681.8917 (sec) ----------------
	+TotEng = -3278.7998 KinEng = 667.0668 Temp = 309.0982
	+PotEng = -3945.8666 E_bond = 0.4429 E_angle = 1.5173
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2897
	+E_coul = 27029.9037 E_long = -31737.0203 Press = 164.9725
	+Volume = 11033.5266
	+SHAKE stats (type/ave/delta) on step 705000
	+ 2 0.956981 7.78993e-06
	+ 2 104.52 0.000582881
	+---------------- Step 705000 ----- CPU = 6731.3599 (sec) ----------------
	+TotEng = -3234.0752 KinEng = 668.3040 Temp = 309.6715
	+PotEng = -3902.3792 E_bond = 0.1158 E_angle = 2.8403
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 654.6531
	+E_coul = 27179.7770 E_long = -31739.7655 Press = -1190.2588
	+Volume = 10922.1230
	+SHAKE stats (type/ave/delta) on step 710000
	+ 2 0.957051 5.67787e-06
	+ 2 104.52 0.000380921
	+---------------- Step 710000 ----- CPU = 6779.7755 (sec) ----------------
	+TotEng = -3284.8609 KinEng = 637.2246 Temp = 295.2702
	+PotEng = -3922.0854 E_bond = 0.2248 E_angle = 1.5491
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2154
	+E_coul = 27069.0520 E_long = -31732.1268 Press = -49.2904
	+Volume = 10954.1536
	+SHAKE stats (type/ave/delta) on step 715000
	+ 2 0.956991 8.7121e-06
	+ 2 104.52 0.000679366
	+---------------- Step 715000 ----- CPU = 6828.1320 (sec) ----------------
	+TotEng = -3278.7391 KinEng = 619.8527 Temp = 287.2206
	+PotEng = -3898.5918 E_bond = 0.3434 E_angle = 2.7711
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2937
	+E_coul = 27068.0208 E_long = -31734.0207 Press = 554.1986
	+Volume = 11068.1725
	+SHAKE stats (type/ave/delta) on step 720000
	+ 2 0.956995 6.22077e-06
	+ 2 104.52 0.000747947
	+---------------- Step 720000 ----- CPU = 6876.5784 (sec) ----------------
	+TotEng = -3318.2098 KinEng = 659.0284 Temp = 305.3735
	+PotEng = -3977.2383 E_bond = 0.3714 E_angle = 0.4646
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0190
	+E_coul = 27000.8016 E_long = -31736.8949 Press = 616.1958
	+Volume = 10698.1853
	+SHAKE stats (type/ave/delta) on step 725000
	+ 2 0.957058 4.38174e-06
	+ 2 104.52 0.000386026
	+---------------- Step 725000 ----- CPU = 6924.8811 (sec) ----------------
	+TotEng = -3302.4961 KinEng = 665.1975 Temp = 308.2320
	+PotEng = -3967.6936 E_bond = 0.6776 E_angle = 1.3515
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6150
	+E_coul = 27012.7622 E_long = -31737.0999 Press = 307.2345
	+Volume = 10753.1960
	+SHAKE stats (type/ave/delta) on step 730000
	+ 2 0.956956 1.12332e-05
	+ 2 104.52 0.000924574
	+---------------- Step 730000 ----- CPU = 6973.2839 (sec) ----------------
	+TotEng = -3255.7802 KinEng = 638.4122 Temp = 295.8205
	+PotEng = -3894.1924 E_bond = 0.2766 E_angle = 2.2920
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3517
	+E_coul = 27115.7489 E_long = -31731.8615 Press = -432.5106
	+Volume = 11184.7166
	+SHAKE stats (type/ave/delta) on step 735000
	+ 2 0.956929 4.63001e-06
	+ 2 104.52 0.000393615
	+---------------- Step 735000 ----- CPU = 7020.7505 (sec) ----------------
	+TotEng = -3298.8252 KinEng = 643.4151 Temp = 298.1387
	+PotEng = -3942.2403 E_bond = 0.0699 E_angle = 2.0700
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.4597
	+E_coul = 27001.9739 E_long = -31737.8138 Press = 1297.7263
	+Volume = 10843.1396
	+SHAKE stats (type/ave/delta) on step 740000
	+ 2 0.957061 8.20049e-06
	+ 2 104.52 0.000806496
	+---------------- Step 740000 ----- CPU = 7069.2425 (sec) ----------------
	+TotEng = -3282.5632 KinEng = 664.8686 Temp = 308.0796
	+PotEng = -3947.4317 E_bond = 0.2096 E_angle = 2.2530
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6050
	+E_coul = 27016.5747 E_long = -31738.0740 Press = 607.2162
	+Volume = 10850.9363
	+SHAKE stats (type/ave/delta) on step 745000
	+ 2 0.956962 6.1008e-06
	+ 2 104.52 0.000494443
	+---------------- Step 745000 ----- CPU = 7117.9125 (sec) ----------------
	+TotEng = -3345.2979 KinEng = 631.8409 Temp = 292.7756
	+PotEng = -3977.1388 E_bond = 0.1403 E_angle = 2.0648
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.3539
	+E_coul = 26953.6182 E_long = -31737.3159 Press = 776.3186
	+Volume = 10848.0790
	+SHAKE stats (type/ave/delta) on step 750000
	+ 2 0.956965 5.29407e-06
	+ 2 104.52 0.000508209
	+---------------- Step 750000 ----- CPU = 7166.6656 (sec) ----------------
	+TotEng = -3246.1527 KinEng = 669.3388 Temp = 310.1510
	+PotEng = -3915.4916 E_bond = 0.7163 E_angle = 1.3550
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2558
	+E_coul = 27049.6663 E_long = -31736.4851 Press = 607.0295
	+Volume = 11037.1321
	+SHAKE stats (type/ave/delta) on step 755000
	+ 2 0.957003 6.45238e-06
	+ 2 104.52 0.000564112
	+---------------- Step 755000 ----- CPU = 7213.2348 (sec) ----------------
	+TotEng = -3298.5564 KinEng = 661.6989 Temp = 306.6109
	+PotEng = -3960.2553 E_bond = 0.1121 E_angle = 0.9835
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8604
	+E_coul = 27037.4775 E_long = -31739.6888 Press = -568.6065
	+Volume = 11338.3474
	+SHAKE stats (type/ave/delta) on step 760000
	+ 2 0.957021 7.46608e-06
	+ 2 104.52 0.0005403
	+---------------- Step 760000 ----- CPU = 7258.7477 (sec) ----------------
	+TotEng = -3389.3193 KinEng = 627.3220 Temp = 290.6817
	+PotEng = -4016.6414 E_bond = 0.6521 E_angle = 0.8405
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.3278
	+E_coul = 26938.7699 E_long = -31737.2316 Press = -42.2470
	+Volume = 10914.4897
	+SHAKE stats (type/ave/delta) on step 765000
	+ 2 0.957009 1.22038e-05
	+ 2 104.52 0.000807044
	+---------------- Step 765000 ----- CPU = 7304.3914 (sec) ----------------
	+TotEng = -3299.8923 KinEng = 665.0735 Temp = 308.1746
	+PotEng = -3964.9658 E_bond = 0.1512 E_angle = 1.0361
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1521
	+E_coul = 27039.4969 E_long = -31733.8021 Press = -792.9973
	+Volume = 11180.3737
	+SHAKE stats (type/ave/delta) on step 770000
	+ 2 0.957012 1.29767e-05
	+ 2 104.52 0.00128241
	+---------------- Step 770000 ----- CPU = 7349.4965 (sec) ----------------
	+TotEng = -3222.0114 KinEng = 679.8626 Temp = 315.0274
	+PotEng = -3901.8741 E_bond = 0.2421 E_angle = 2.0487
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3995
	+E_coul = 27085.5848 E_long = -31739.1491 Press = 575.8400
	+Volume = 10958.6563
	+SHAKE stats (type/ave/delta) on step 775000
	+ 2 0.956992 7.31938e-06
	+ 2 104.52 0.000680309
	+---------------- Step 775000 ----- CPU = 7396.0096 (sec) ----------------
	+TotEng = -3231.3661 KinEng = 662.2680 Temp = 306.8746
	+PotEng = -3893.6341 E_bond = 0.1925 E_angle = 0.8098
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.2409
	+E_coul = 27174.8379 E_long = -31739.7151 Press = -685.7856
	+Volume = 10853.4303
	+SHAKE stats (type/ave/delta) on step 780000
	+ 2 0.957035 7.48295e-06
	+ 2 104.52 0.000522718
	+---------------- Step 780000 ----- CPU = 7444.7709 (sec) ----------------
	+TotEng = -3270.6427 KinEng = 672.9702 Temp = 311.8336
	+PotEng = -3943.6129 E_bond = 0.2002 E_angle = 1.0429
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.1150
	+E_coul = 27024.4688 E_long = -31738.4399 Press = 973.3971
	+Volume = 10756.6906
	+SHAKE stats (type/ave/delta) on step 785000
	+ 2 0.957022 9.01205e-06
	+ 2 104.52 0.00113895
	+---------------- Step 785000 ----- CPU = 7493.2878 (sec) ----------------
	+TotEng = -3293.7534 KinEng = 657.6893 Temp = 304.7529
	+PotEng = -3951.4428 E_bond = 0.0899 E_angle = 0.5925
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.0464
	+E_coul = 27025.6881 E_long = -31739.8598 Press = 319.2660
	+Volume = 10880.3234
	+SHAKE stats (type/ave/delta) on step 790000
	+ 2 0.957017 5.4536e-06
	+ 2 104.52 0.000549055
	+---------------- Step 790000 ----- CPU = 7541.9710 (sec) ----------------
	+TotEng = -3316.8440 KinEng = 653.3073 Temp = 302.7225
	+PotEng = -3970.1513 E_bond = 0.4233 E_angle = 0.5807
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.8673
	+E_coul = 26961.6221 E_long = -31739.6446 Press = 1103.9927
	+Volume = 11065.1458
	+SHAKE stats (type/ave/delta) on step 795000
	+ 2 0.95699 6.12731e-06
	+ 2 104.52 0.000446813
	+---------------- Step 795000 ----- CPU = 7589.9240 (sec) ----------------
	+TotEng = -3335.8827 KinEng = 630.9388 Temp = 292.3576
	+PotEng = -3966.8215 E_bond = 0.2410 E_angle = 0.5411
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.7225
	+E_coul = 26978.9319 E_long = -31736.2579 Press = 634.6951
	+Volume = 11062.8731
	+SHAKE stats (type/ave/delta) on step 800000
	+ 2 0.956948 5.71733e-06
	+ 2 104.52 0.000421614
	+---------------- Step 800000 ----- CPU = 7638.2135 (sec) ----------------
	+TotEng = -3288.0924 KinEng = 655.9612 Temp = 303.9522
	+PotEng = -3944.0536 E_bond = 0.2339 E_angle = 0.8380
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.6094
	+E_coul = 27003.2957 E_long = -31737.0306 Press = 1046.2191
	+Volume = 10837.7725
	+SHAKE stats (type/ave/delta) on step 805000
	+ 2 0.957002 8.39664e-06
	+ 2 104.52 0.000920722
	+---------------- Step 805000 ----- CPU = 7686.2047 (sec) ----------------
	+TotEng = -3289.4018 KinEng = 683.6638 Temp = 316.7887
	+PotEng = -3973.0656 E_bond = 0.1014 E_angle = 1.0547
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5034
	+E_coul = 27029.0379 E_long = -31734.7630 Press = -105.6887
	+Volume = 10902.5571
	+SHAKE stats (type/ave/delta) on step 810000
	+ 2 0.956953 4.74593e-06
	+ 2 104.52 0.000434192
	+---------------- Step 810000 ----- CPU = 7734.5063 (sec) ----------------
	+TotEng = -3298.0238 KinEng = 673.5094 Temp = 312.0835
	+PotEng = -3971.5331 E_bond = 0.2881 E_angle = 1.3703
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.3261
	+E_coul = 27094.9642 E_long = -31739.4819 Press = -1307.9122
	+Volume = 10987.2298
	+SHAKE stats (type/ave/delta) on step 815000
	+ 2 0.95701 5.37456e-06
	+ 2 104.52 0.000522758
	+---------------- Step 815000 ----- CPU = 7781.9220 (sec) ----------------
	+TotEng = -3289.2990 KinEng = 620.4361 Temp = 287.4910
	+PotEng = -3909.7351 E_bond = 0.5028 E_angle = 1.1936
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1027
	+E_coul = 27124.3595 E_long = -31737.8937 Press = -688.9604
	+Volume = 11038.2239
	+SHAKE stats (type/ave/delta) on step 820000
	+ 2 0.957022 6.76624e-06
	+ 2 104.52 0.00057461
	+---------------- Step 820000 ----- CPU = 7830.4815 (sec) ----------------
	+TotEng = -3287.6336 KinEng = 639.0861 Temp = 296.1328
	+PotEng = -3926.7197 E_bond = 1.3591 E_angle = 0.7965
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6624
	+E_coul = 27036.1495 E_long = -31737.6872 Press = 269.0462
	+Volume = 11052.4172
	+SHAKE stats (type/ave/delta) on step 825000
	+ 2 0.957011 6.90808e-06
	+ 2 104.52 0.000496759
	+---------------- Step 825000 ----- CPU = 7878.0210 (sec) ----------------
	+TotEng = -3258.9597 KinEng = 649.6553 Temp = 301.0302
	+PotEng = -3908.6150 E_bond = 0.6629 E_angle = 0.6272
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0352
	+E_coul = 27089.5015 E_long = -31737.4417 Press = 169.6306
	+Volume = 10872.1833
	+SHAKE stats (type/ave/delta) on step 830000
	+ 2 0.957028 4.87126e-06
	+ 2 104.52 0.000441742
	+---------------- Step 830000 ----- CPU = 7926.0394 (sec) ----------------
	+TotEng = -3290.8151 KinEng = 621.5900 Temp = 288.0256
	+PotEng = -3912.4051 E_bond = 0.3467 E_angle = 0.8072
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3415
	+E_coul = 27078.7293 E_long = -31736.6298 Press = 459.6902
	+Volume = 10967.5523
	+SHAKE stats (type/ave/delta) on step 835000
	+ 2 0.956977 1.26311e-05
	+ 2 104.52 0.000883175
	+---------------- Step 835000 ----- CPU = 7974.7910 (sec) ----------------
	+TotEng = -3332.7526 KinEng = 652.2819 Temp = 302.2473
	+PotEng = -3985.0344 E_bond = 0.1658 E_angle = 0.5421
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.0087
	+E_coul = 27054.4982 E_long = -31739.2492 Press = -1285.0776
	+Volume = 11018.8637
	+SHAKE stats (type/ave/delta) on step 840000
	+ 2 0.956994 5.22784e-06
	+ 2 104.52 0.000370858
	+---------------- Step 840000 ----- CPU = 8023.9085 (sec) ----------------
	+TotEng = -3278.6601 KinEng = 647.4805 Temp = 300.0225
	+PotEng = -3926.1405 E_bond = 0.2156 E_angle = 0.8002
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.2883
	+E_coul = 27079.6451 E_long = -31734.0896 Press = -360.3805
	+Volume = 10978.8331
	+SHAKE stats (type/ave/delta) on step 845000
	+ 2 0.956997 6.30681e-06
	+ 2 104.52 0.000545786
	+---------------- Step 845000 ----- CPU = 8072.4606 (sec) ----------------
	+TotEng = -3242.3804 KinEng = 708.8975 Temp = 328.4812
	+PotEng = -3951.2779 E_bond = 0.2110 E_angle = 0.7096
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3072
	+E_coul = 27052.9153 E_long = -31738.4209 Press = -142.7411
	+Volume = 11081.6934
	+SHAKE stats (type/ave/delta) on step 850000
	+ 2 0.95697 4.35509e-06
	+ 2 104.52 0.000538615
	+---------------- Step 850000 ----- CPU = 8121.8050 (sec) ----------------
	+TotEng = -3250.9384 KinEng = 620.8572 Temp = 287.6861
	+PotEng = -3871.7955 E_bond = 0.3059 E_angle = 2.3119
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.9315
	+E_coul = 27178.5000 E_long = -31735.8447 Press = -423.6776
	+Volume = 10810.5041
	+SHAKE stats (type/ave/delta) on step 855000
	+ 2 0.956988 6.30951e-06
	+ 2 104.52 0.000661022
	+---------------- Step 855000 ----- CPU = 8171.6695 (sec) ----------------
	+TotEng = -3281.4086 KinEng = 664.1028 Temp = 307.7248
	+PotEng = -3945.5114 E_bond = 0.2750 E_angle = 1.3779
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.5011
	+E_coul = 27112.2831 E_long = -31736.9485 Press = -1009.5251
	+Volume = 10874.5272
	+SHAKE stats (type/ave/delta) on step 860000
	+ 2 0.957029 2.05088e-05
	+ 2 104.52 0.00112731
	+---------------- Step 860000 ----- CPU = 8220.1465 (sec) ----------------
	+TotEng = -3279.7819 KinEng = 659.4686 Temp = 305.5774
	+PotEng = -3939.2505 E_bond = 0.1591 E_angle = 1.2732
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6092
	+E_coul = 27082.1299 E_long = -31737.4219 Press = -470.2161
	+Volume = 10946.2074
	+SHAKE stats (type/ave/delta) on step 865000
	+ 2 0.956998 1.01752e-05
	+ 2 104.52 0.0008607
	+---------------- Step 865000 ----- CPU = 8268.2593 (sec) ----------------
	+TotEng = -3279.8083 KinEng = 615.0923 Temp = 285.0148
	+PotEng = -3894.9007 E_bond = 0.1769 E_angle = 0.6190
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7236
	+E_coul = 27135.8778 E_long = -31738.2980 Press = -75.9088
	+Volume = 10975.8212
	+SHAKE stats (type/ave/delta) on step 870000
	+ 2 0.956998 5.32187e-06
	+ 2 104.52 0.000408217
	+---------------- Step 870000 ----- CPU = 8316.7208 (sec) ----------------
	+TotEng = -3225.8720 KinEng = 649.6523 Temp = 301.0289
	+PotEng = -3875.5244 E_bond = 0.0977 E_angle = 1.6390
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.0172
	+E_coul = 27115.7434 E_long = -31732.0217 Press = 322.4748
	+Volume = 11117.3362
	+SHAKE stats (type/ave/delta) on step 875000
	+ 2 0.957013 6.18423e-06
	+ 2 104.52 0.000604736
	+---------------- Step 875000 ----- CPU = 8365.8473 (sec) ----------------
	+TotEng = -3364.1534 KinEng = 624.7111 Temp = 289.4719
	+PotEng = -3988.8646 E_bond = 0.4681 E_angle = 2.7576
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9771
	+E_coul = 27046.9913 E_long = -31737.0587 Press = -1141.1950
	+Volume = 10897.3756
	+SHAKE stats (type/ave/delta) on step 880000
	+ 2 0.956991 6.46663e-06
	+ 2 104.52 0.000537245
	+---------------- Step 880000 ----- CPU = 8411.4008 (sec) ----------------
	+TotEng = -3301.9155 KinEng = 636.6695 Temp = 295.0130
	+PotEng = -3938.5850 E_bond = 0.5516 E_angle = 2.4561
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9515
	+E_coul = 27022.9606 E_long = -31737.5048 Press = 636.4447
	+Volume = 11010.0508
	+SHAKE stats (type/ave/delta) on step 885000
	+ 2 0.957048 5.0664e-06
	+ 2 104.52 0.000428807
	+---------------- Step 885000 ----- CPU = 8456.9894 (sec) ----------------
	+TotEng = -3251.8333 KinEng = 678.9430 Temp = 314.6012
	+PotEng = -3930.7763 E_bond = 0.7314 E_angle = 1.0092
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9125
	+E_coul = 27083.0720 E_long = -31739.5013 Press = -210.9877
	+Volume = 11092.4612
	+SHAKE stats (type/ave/delta) on step 890000
	+ 2 0.956967 1.22363e-05
	+ 2 104.52 0.000838771
	+---------------- Step 890000 ----- CPU = 8501.2626 (sec) ----------------
	+TotEng = -3290.1131 KinEng = 627.2330 Temp = 290.6404
	+PotEng = -3917.3461 E_bond = 0.0559 E_angle = 2.6369
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.0026
	+E_coul = 27140.4880 E_long = -31740.5295 Press = -1111.5112
	+Volume = 11196.1123
	+SHAKE stats (type/ave/delta) on step 895000
	+ 2 0.956926 4.38118e-06
	+ 2 104.52 0.000410918
	+---------------- Step 895000 ----- CPU = 8545.8825 (sec) ----------------
	+TotEng = -3295.6085 KinEng = 642.8138 Temp = 297.8601
	+PotEng = -3938.4222 E_bond = 0.0972 E_angle = 2.8671
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.5394
	+E_coul = 27116.9160 E_long = -31739.8420 Press = -1185.8053
	+Volume = 11066.2420
	+SHAKE stats (type/ave/delta) on step 900000
	+ 2 0.956949 1.02306e-05
	+ 2 104.52 0.000949209
	+---------------- Step 900000 ----- CPU = 8590.3937 (sec) ----------------
	+TotEng = -3228.6359 KinEng = 670.7519 Temp = 310.8057
	+PotEng = -3899.3878 E_bond = 0.2759 E_angle = 1.5286
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4499
	+E_coul = 27098.6645 E_long = -31736.3067 Press = 170.5608
	+Volume = 11074.7271
	+SHAKE stats (type/ave/delta) on step 905000
	+ 2 0.957014 6.34117e-06
	+ 2 104.52 0.000553058
	+---------------- Step 905000 ----- CPU = 8638.4408 (sec) ----------------
	+TotEng = -3301.5421 KinEng = 630.0059 Temp = 291.9253
	+PotEng = -3931.5480 E_bond = 0.1271 E_angle = 4.0464
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6757
	+E_coul = 27062.6875 E_long = -31735.0848 Press = -564.2244
	+Volume = 11361.0173
	+SHAKE stats (type/ave/delta) on step 910000
	+ 2 0.957042 7.97296e-06
	+ 2 104.52 0.00071478
	+---------------- Step 910000 ----- CPU = 8685.5656 (sec) ----------------
	+TotEng = -3265.0280 KinEng = 631.7340 Temp = 292.7261
	+PotEng = -3896.7620 E_bond = 0.8414 E_angle = 3.3266
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.5817
	+E_coul = 27150.5458 E_long = -31734.0575 Press = -1078.1372
	+Volume = 11238.7339
	+SHAKE stats (type/ave/delta) on step 915000
	+ 2 0.957008 6.0638e-06
	+ 2 104.52 0.000394848
	+---------------- Step 915000 ----- CPU = 8733.4764 (sec) ----------------
	+TotEng = -3276.9166 KinEng = 607.0642 Temp = 281.2948
	+PotEng = -3883.9808 E_bond = 0.2513 E_angle = 3.2107
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6895
	+E_coul = 27077.1661 E_long = -31736.2984 Press = 811.6050
	+Volume = 11105.9063
	+SHAKE stats (type/ave/delta) on step 920000
	+ 2 0.957014 1.1886e-05
	+ 2 104.52 0.000941672
	+---------------- Step 920000 ----- CPU = 8781.1934 (sec) ----------------
	+TotEng = -3245.9640 KinEng = 690.6232 Temp = 320.0135
	+PotEng = -3936.5872 E_bond = 0.1883 E_angle = 5.1704
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.8823
	+E_coul = 27024.7593 E_long = -31738.5875 Press = 950.1347
	+Volume = 10882.9322
	+SHAKE stats (type/ave/delta) on step 925000
	+ 2 0.957008 1.39777e-05
	+ 2 104.52 0.00114558
	+---------------- Step 925000 ----- CPU = 8829.1776 (sec) ----------------
	+TotEng = -3346.7007 KinEng = 660.1737 Temp = 305.9041
	+PotEng = -4006.8744 E_bond = 0.1173 E_angle = 4.3787
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9049
	+E_coul = 26987.3012 E_long = -31737.5765 Press = -501.2684
	+Volume = 11047.5761
	+SHAKE stats (type/ave/delta) on step 930000
	+ 2 0.956989 7.90586e-06
	+ 2 104.52 0.000633133
	+---------------- Step 930000 ----- CPU = 8876.1813 (sec) ----------------
	+TotEng = -3274.8723 KinEng = 673.6975 Temp = 312.1706
	+PotEng = -3948.5698 E_bond = 1.4125 E_angle = 2.0896
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5839
	+E_coul = 27060.4495 E_long = -31737.1053 Press = -701.0177
	+Volume = 10995.5894
	+SHAKE stats (type/ave/delta) on step 935000
	+ 2 0.956974 7.35623e-06
	+ 2 104.52 0.000777435
	+---------------- Step 935000 ----- CPU = 8923.5696 (sec) ----------------
	+TotEng = -3286.7676 KinEng = 670.0813 Temp = 310.4950
	+PotEng = -3956.8489 E_bond = 1.4445 E_angle = 1.9651
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3329
	+E_coul = 27001.4800 E_long = -31739.0714 Press = 923.0676
	+Volume = 10704.0916
	+SHAKE stats (type/ave/delta) on step 940000
	+ 2 0.957005 6.15451e-06
	+ 2 104.52 0.000481817
	+---------------- Step 940000 ----- CPU = 8971.2290 (sec) ----------------
	+TotEng = -3304.1516 KinEng = 650.5215 Temp = 301.4316
	+PotEng = -3954.6732 E_bond = 0.2180 E_angle = 2.9361
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.8690
	+E_coul = 26959.4166 E_long = -31739.1129 Press = 1408.8192
	+Volume = 10962.3428
	+SHAKE stats (type/ave/delta) on step 945000
	+ 2 0.957005 1.45713e-05
	+ 2 104.52 0.00110087
	+---------------- Step 945000 ----- CPU = 9017.6516 (sec) ----------------
	+TotEng = -3355.5277 KinEng = 629.3404 Temp = 291.6169
	+PotEng = -3984.8681 E_bond = 0.4209 E_angle = 1.1919
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3721
	+E_coul = 26966.0345 E_long = -31734.8875 Press = 337.5400
	+Volume = 11165.5566
	+SHAKE stats (type/ave/delta) on step 950000
	+ 2 0.956961 7.69135e-06
	+ 2 104.52 0.000459828
	+---------------- Step 950000 ----- CPU = 9066.0146 (sec) ----------------
	+TotEng = -3315.5906 KinEng = 626.3280 Temp = 290.2211
	+PotEng = -3941.9186 E_bond = 0.5921 E_angle = 2.1574
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.8417
	+E_coul = 27006.1741 E_long = -31737.6840 Press = 865.6212
	+Volume = 11020.0388
	+SHAKE stats (type/ave/delta) on step 955000
	+ 2 0.956951 4.93746e-06
	+ 2 104.52 0.000464613
	+---------------- Step 955000 ----- CPU = 9114.3663 (sec) ----------------
	+TotEng = -3282.4133 KinEng = 643.7491 Temp = 298.2935
	+PotEng = -3926.1624 E_bond = 0.6634 E_angle = 2.3659
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3983
	+E_coul = 27078.9389 E_long = -31735.5289 Press = -292.7918
	+Volume = 11034.7604
	+SHAKE stats (type/ave/delta) on step 960000
	+ 2 0.957019 8.23547e-06
	+ 2 104.52 0.000722152
	+---------------- Step 960000 ----- CPU = 9161.7077 (sec) ----------------
	+TotEng = -3329.9437 KinEng = 647.3315 Temp = 299.9535
	+PotEng = -3977.2752 E_bond = 0.1044 E_angle = 1.3292
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.1131
	+E_coul = 27003.7346 E_long = -31736.5565 Press = 205.0574
	+Volume = 10943.5162
	+SHAKE stats (type/ave/delta) on step 965000
	+ 2 0.957035 7.69438e-06
	+ 2 104.52 0.000546706
	+---------------- Step 965000 ----- CPU = 9209.9845 (sec) ----------------
	+TotEng = -3297.9522 KinEng = 648.6054 Temp = 300.5437
	+PotEng = -3946.5576 E_bond = 0.4078 E_angle = 1.0027
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9000
	+E_coul = 27042.6133 E_long = -31737.4813 Press = 95.4753
	+Volume = 11047.1650
	+SHAKE stats (type/ave/delta) on step 970000
	+ 2 0.957028 4.71097e-06
	+ 2 104.52 0.000411909
	+---------------- Step 970000 ----- CPU = 9258.8006 (sec) ----------------
	+TotEng = -3292.7731 KinEng = 654.2089 Temp = 303.1402
	+PotEng = -3946.9820 E_bond = 0.6395 E_angle = 0.8750
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8809
	+E_coul = 27060.4364 E_long = -31736.8138 Press = -420.5273
	+Volume = 11139.2020
	+SHAKE stats (type/ave/delta) on step 975000
	+ 2 0.95694 5.95219e-06
	+ 2 104.52 0.000641663
	+---------------- Step 975000 ----- CPU = 9307.1406 (sec) ----------------
	+TotEng = -3303.2285 KinEng = 651.6130 Temp = 301.9374
	+PotEng = -3954.8415 E_bond = 0.3041 E_angle = 2.1972
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.5360
	+E_coul = 27083.9275 E_long = -31735.8063 Press = -1073.2402
	+Volume = 11032.2037
	+SHAKE stats (type/ave/delta) on step 980000
	+ 2 0.957021 7.49724e-06
	+ 2 104.52 0.000559835
	+---------------- Step 980000 ----- CPU = 9355.2510 (sec) ----------------
	+TotEng = -3321.1447 KinEng = 637.4992 Temp = 295.3975
	+PotEng = -3958.6438 E_bond = 1.7288 E_angle = 1.6331
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0251
	+E_coul = 27022.8347 E_long = -31737.8654 Press = 128.6937
	+Volume = 10860.4600
	+SHAKE stats (type/ave/delta) on step 985000
	+ 2 0.957057 9.07812e-06
	+ 2 104.52 0.00055691
	+---------------- Step 985000 ----- CPU = 9402.2684 (sec) ----------------
	+TotEng = -3313.6900 KinEng = 647.6935 Temp = 300.1212
	+PotEng = -3961.3834 E_bond = 0.5087 E_angle = 5.1097
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.1039
	+E_coul = 26969.2267 E_long = -31735.3325 Press = 953.4608
	+Volume = 11017.0461
	+SHAKE stats (type/ave/delta) on step 990000
	+ 2 0.956972 6.21376e-06
	+ 2 104.52 0.00043264
	+---------------- Step 990000 ----- CPU = 9449.8619 (sec) ----------------
	+TotEng = -3336.8315 KinEng = 652.0223 Temp = 302.1270
	+PotEng = -3988.8537 E_bond = 1.3202 E_angle = 2.1224
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.3711
	+E_coul = 27026.6294 E_long = -31737.2968 Press = -1065.7016
	+Volume = 11105.3010
	+SHAKE stats (type/ave/delta) on step 995000
	+ 2 0.956948 8.57563e-06
	+ 2 104.52 0.000830853
	+---------------- Step 995000 ----- CPU = 9497.6389 (sec) ----------------
	+TotEng = -3275.1751 KinEng = 663.3221 Temp = 307.3630
	+PotEng = -3938.4973 E_bond = 0.4061 E_angle = 1.8870
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6376
	+E_coul = 27037.8928 E_long = -31736.3208 Press = 528.9071
	+Volume = 11045.4295
	+SHAKE stats (type/ave/delta) on step 1000000
	+ 2 0.957007 5.54954e-06
	+ 2 104.52 0.000463788
	+---------------- Step 1000000 ----- CPU = 9545.8111 (sec) ----------------
	+TotEng = -3260.7980 KinEng = 660.8686 Temp = 306.2261
	+PotEng = -3921.6666 E_bond = 0.7413 E_angle = 2.8457
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7691
	+E_coul = 27062.1731 E_long = -31737.1958 Press = 251.8723
	+Volume = 11125.5138
	+SHAKE stats (type/ave/delta) on step 1005000
	+ 2 0.957004 4.73359e-06
	+ 2 104.52 0.000360476
	+---------------- Step 1005000 ----- CPU = 9592.1664 (sec) ----------------
	+TotEng = -3243.0693 KinEng = 625.0862 Temp = 289.6457
	+PotEng = -3868.1555 E_bond = 0.0565 E_angle = 1.2994
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 663.4016
	+E_coul = 27203.3106 E_long = -31736.2236 Press = -575.5099
	+Volume = 10774.4674
	+SHAKE stats (type/ave/delta) on step 1010000
	+ 2 0.956957 5.82599e-06
	+ 2 104.52 0.000529176
	+---------------- Step 1010000 ----- CPU = 9639.2421 (sec) ----------------
	+TotEng = -3303.8282 KinEng = 635.5026 Temp = 294.4723
	+PotEng = -3939.3308 E_bond = 0.5630 E_angle = 2.6849
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7526
	+E_coul = 27077.2639 E_long = -31734.5953 Press = -390.3934
	+Volume = 10714.3806
	+SHAKE stats (type/ave/delta) on step 1015000
	+ 2 0.956966 7.35555e-06
	+ 2 104.52 0.000565215
	+---------------- Step 1015000 ----- CPU = 9684.7462 (sec) ----------------
	+TotEng = -3317.8611 KinEng = 633.5311 Temp = 293.5588
	+PotEng = -3951.3922 E_bond = 0.3868 E_angle = 1.0219
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6930
	+E_coul = 27025.9256 E_long = -31737.4195 Press = 293.6837
	+Volume = 10985.1789
	+SHAKE stats (type/ave/delta) on step 1020000
	+ 2 0.956998 6.03469e-06
	+ 2 104.52 0.000440294
	+---------------- Step 1020000 ----- CPU = 9730.3143 (sec) ----------------
	+TotEng = -3306.4136 KinEng = 630.1834 Temp = 292.0075
	+PotEng = -3936.5970 E_bond = 0.0503 E_angle = 1.2261
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1130
	+E_coul = 27063.0032 E_long = -31738.9896 Press = -20.9973
	+Volume = 10946.5756
	+SHAKE stats (type/ave/delta) on step 1025000
	+ 2 0.957008 6.28887e-06
	+ 2 104.52 0.000448234
	+---------------- Step 1025000 ----- CPU = 9776.2769 (sec) ----------------
	+TotEng = -3317.8121 KinEng = 643.2409 Temp = 298.0580
	+PotEng = -3961.0529 E_bond = 0.3067 E_angle = 1.5793
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6787
	+E_coul = 27020.7396 E_long = -31739.3572 Press = 273.0853
	+Volume = 10859.5508
	+SHAKE stats (type/ave/delta) on step 1030000
	+ 2 0.956999 5.88788e-06
	+ 2 104.52 0.000411443
	+---------------- Step 1030000 ----- CPU = 9824.8507 (sec) ----------------
	+TotEng = -3297.3530 KinEng = 671.1996 Temp = 311.0132
	+PotEng = -3968.5526 E_bond = 0.0871 E_angle = 1.1335
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5228
	+E_coul = 27009.7133 E_long = -31735.0092 Press = -150.5074
	+Volume = 11066.4467
	+SHAKE stats (type/ave/delta) on step 1035000
	+ 2 0.956977 6.29483e-06
	+ 2 104.52 0.000444923
	+---------------- Step 1035000 ----- CPU = 9873.6100 (sec) ----------------
	+TotEng = -3240.9994 KinEng = 656.5957 Temp = 304.2462
	+PotEng = -3897.5951 E_bond = 0.5996 E_angle = 2.7297
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5337
	+E_coul = 27132.1087 E_long = -31737.5668 Press = -750.2327
	+Volume = 11126.1710
	+SHAKE stats (type/ave/delta) on step 1040000
	+ 2 0.957027 4.81972e-06
	+ 2 104.52 0.000449818
	+---------------- Step 1040000 ----- CPU = 9922.6574 (sec) ----------------
	+TotEng = -3376.0888 KinEng = 612.4407 Temp = 283.7861
	+PotEng = -3988.5295 E_bond = 1.2543 E_angle = 0.6201
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6453
	+E_coul = 27014.0042 E_long = -31736.0534 Press = -440.8660
	+Volume = 11051.6949
	+SHAKE stats (type/ave/delta) on step 1045000
	+ 2 0.957051 5.8631e-06
	+ 2 104.52 0.000576858
	+---------------- Step 1045000 ----- CPU = 9970.0948 (sec) ----------------
	+TotEng = -3281.4002 KinEng = 643.6426 Temp = 298.2441
	+PotEng = -3925.0428 E_bond = 1.0501 E_angle = 1.2498
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5716
	+E_coul = 27069.5368 E_long = -31738.4511 Press = 1108.4422
	+Volume = 10423.1733
	+SHAKE stats (type/ave/delta) on step 1050000
	+ 2 0.956952 7.27422e-06
	+ 2 104.52 0.000761965
	+---------------- Step 1050000 ----- CPU = 10018.6394 (sec) ----------------
	+TotEng = -3332.5758 KinEng = 620.9359 Temp = 287.7225
	+PotEng = -3953.5117 E_bond = 0.0852 E_angle = 1.0609
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8356
	+E_coul = 27009.8686 E_long = -31738.3620 Press = 303.3586
	+Volume = 11089.0695
	+SHAKE stats (type/ave/delta) on step 1055000
	+ 2 0.956978 6.97073e-06
	+ 2 104.52 0.000441225
	+---------------- Step 1055000 ----- CPU = 10066.7855 (sec) ----------------
	+TotEng = -3329.2569 KinEng = 617.1730 Temp = 285.9789
	+PotEng = -3946.4299 E_bond = 0.7545 E_angle = 1.1746
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2637
	+E_coul = 27064.4115 E_long = -31737.0342 Press = -746.4444
	+Volume = 11114.0076
	+SHAKE stats (type/ave/delta) on step 1060000
	+ 2 0.956963 5.90448e-06
	+ 2 104.52 0.000474112
	+---------------- Step 1060000 ----- CPU = 10114.9141 (sec) ----------------
	+TotEng = -3345.9111 KinEng = 615.3875 Temp = 285.1516
	+PotEng = -3961.2986 E_bond = 0.0904 E_angle = 3.1551
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0075
	+E_coul = 27044.4020 E_long = -31735.9536 Press = -365.7406
	+Volume = 11048.8572
	+SHAKE stats (type/ave/delta) on step 1065000
	+ 2 0.957043 4.20583e-06
	+ 2 104.52 0.000352844
	+---------------- Step 1065000 ----- CPU = 10161.7241 (sec) ----------------
	+TotEng = -3338.2577 KinEng = 650.2476 Temp = 301.3047
	+PotEng = -3988.5053 E_bond = 0.0224 E_angle = 1.0498
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3158
	+E_coul = 26996.8571 E_long = -31740.7503 Press = -131.6806
	+Volume = 10954.6196
	+SHAKE stats (type/ave/delta) on step 1070000
	+ 2 0.956947 6.88386e-06
	+ 2 104.52 0.000577091
	+---------------- Step 1070000 ----- CPU = 10210.2291 (sec) ----------------
	+TotEng = -3257.1235 KinEng = 651.6390 Temp = 301.9494
	+PotEng = -3908.7625 E_bond = 0.1084 E_angle = 0.9417
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.0123
	+E_coul = 27039.1266 E_long = -31737.9515 Press = 1618.6696
	+Volume = 10764.3831
	+SHAKE stats (type/ave/delta) on step 1075000
	+ 2 0.956971 6.61255e-06
	+ 2 104.52 0.000528014
	+---------------- Step 1075000 ----- CPU = 10259.4898 (sec) ----------------
	+TotEng = -3296.3894 KinEng = 641.0371 Temp = 297.0368
	+PotEng = -3937.4265 E_bond = 0.0580 E_angle = 1.1351
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4357
	+E_coul = 27018.5074 E_long = -31738.5627 Press = 724.7464
	+Volume = 10940.4914
	+SHAKE stats (type/ave/delta) on step 1080000
	+ 2 0.95699 4.58095e-06
	+ 2 104.52 0.000377079
	+---------------- Step 1080000 ----- CPU = 10308.3812 (sec) ----------------
	+TotEng = -3313.3171 KinEng = 639.7605 Temp = 296.4453
	+PotEng = -3953.0776 E_bond = 0.1398 E_angle = 0.6872
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.0694
	+E_coul = 27072.4691 E_long = -31737.4431 Press = -485.4223
	+Volume = 10811.2744
	+SHAKE stats (type/ave/delta) on step 1085000
	+ 2 0.956923 9.00398e-06
	+ 2 104.52 0.00064614
	+---------------- Step 1085000 ----- CPU = 10356.5469 (sec) ----------------
	+TotEng = -3325.6186 KinEng = 659.9495 Temp = 305.8003
	+PotEng = -3985.5682 E_bond = 0.1702 E_angle = 0.8871
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9558
	+E_coul = 27014.1732 E_long = -31735.7543 Press = -344.7086
	+Volume = 10942.8020
	+SHAKE stats (type/ave/delta) on step 1090000
	+ 2 0.957015 9.99831e-06
	+ 2 104.52 0.00079144
	+---------------- Step 1090000 ----- CPU = 10405.3438 (sec) ----------------
	+TotEng = -3293.4204 KinEng = 712.7014 Temp = 330.2439
	+PotEng = -4006.1219 E_bond = 0.0289 E_angle = 0.8442
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.5316
	+E_coul = 26924.4471 E_long = -31738.9738 Press = 1186.8393
	+Volume = 10760.8345
	+SHAKE stats (type/ave/delta) on step 1095000
	+ 2 0.956978 6.74712e-06
	+ 2 104.52 0.000531637
	+---------------- Step 1095000 ----- CPU = 10453.9533 (sec) ----------------
	+TotEng = -3353.1958 KinEng = 613.4443 Temp = 284.2512
	+PotEng = -3966.6401 E_bond = 0.0620 E_angle = 0.8679
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.0717
	+E_coul = 27013.6170 E_long = -31736.2587 Press = -354.0235
	+Volume = 11084.4205
	+SHAKE stats (type/ave/delta) on step 1100000
	+ 2 0.956982 6.26517e-06
	+ 2 104.52 0.000503431
	+---------------- Step 1100000 ----- CPU = 10502.8028 (sec) ----------------
	+TotEng = -3290.7944 KinEng = 677.5468 Temp = 313.9543
	+PotEng = -3968.3412 E_bond = 0.4137 E_angle = 1.1928
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4886
	+E_coul = 27009.7574 E_long = -31735.1937 Press = 286.0593
	+Volume = 10924.9932
	+SHAKE stats (type/ave/delta) on step 1105000
	+ 2 0.957064 4.79551e-06
	+ 2 104.52 0.000412537
	+---------------- Step 1105000 ----- CPU = 10551.6186 (sec) ----------------
	+TotEng = -3290.1376 KinEng = 670.5896 Temp = 310.7305
	+PotEng = -3960.7271 E_bond = 1.4677 E_angle = 1.5821
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.8887
	+E_coul = 26964.6738 E_long = -31735.3395 Press = 692.6804
	+Volume = 11138.4748
	+SHAKE stats (type/ave/delta) on step 1110000
	+ 2 0.957019 1.21862e-05
	+ 2 104.52 0.00102545
	+---------------- Step 1110000 ----- CPU = 10599.6816 (sec) ----------------
	+TotEng = -3369.3774 KinEng = 614.8917 Temp = 284.9219
	+PotEng = -3984.2692 E_bond = 0.9587 E_angle = 0.9663
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7326
	+E_coul = 26997.4324 E_long = -31738.3591 Press = -80.2546
	+Volume = 10987.2551
	+SHAKE stats (type/ave/delta) on step 1115000
	+ 2 0.956964 1.0029e-05
	+ 2 104.52 0.000771968
	+---------------- Step 1115000 ----- CPU = 10647.4029 (sec) ----------------
	+TotEng = -3304.1488 KinEng = 659.5147 Temp = 305.5988
	+PotEng = -3963.6635 E_bond = 1.3091 E_angle = 0.7090
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7818
	+E_coul = 27021.2259 E_long = -31737.6892 Press = -92.8557
	+Volume = 10885.9751
	+SHAKE stats (type/ave/delta) on step 1120000
	+ 2 0.957023 5.53463e-06
	+ 2 104.52 0.00057012
	+---------------- Step 1120000 ----- CPU = 10694.9783 (sec) ----------------
	+TotEng = -3205.2032 KinEng = 669.2322 Temp = 310.1016
	+PotEng = -3874.4354 E_bond = 0.7045 E_angle = 1.1997
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0303
	+E_coul = 27144.9222 E_long = -31738.2921 Press = 92.8454
	+Volume = 10938.8927
	+SHAKE stats (type/ave/delta) on step 1125000
	+ 2 0.956965 1.70423e-05
	+ 2 104.52 0.00179462
	+---------------- Step 1125000 ----- CPU = 10742.9751 (sec) ----------------
	+TotEng = -3295.5939 KinEng = 663.4558 Temp = 307.4250
	+PotEng = -3959.0497 E_bond = 0.1856 E_angle = 1.7459
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.1305
	+E_coul = 26985.0835 E_long = -31736.1954 Press = 1006.8189
	+Volume = 10788.3673
	+SHAKE stats (type/ave/delta) on step 1130000
	+ 2 0.957066 8.64929e-06
	+ 2 104.52 0.000927621
	+---------------- Step 1130000 ----- CPU = 10788.5797 (sec) ----------------
	+TotEng = -3260.9998 KinEng = 659.4808 Temp = 305.5831
	+PotEng = -3920.4805 E_bond = 0.2281 E_angle = 1.7902
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4240
	+E_coul = 27071.3276 E_long = -31737.2505 Press = 71.7907
	+Volume = 11074.0732
	+SHAKE stats (type/ave/delta) on step 1135000
	+ 2 0.956973 5.57882e-06
	+ 2 104.52 0.000439029
	+---------------- Step 1135000 ----- CPU = 10835.0946 (sec) ----------------
	+TotEng = -3334.8045 KinEng = 630.0071 Temp = 291.9259
	+PotEng = -3964.8116 E_bond = 0.4897 E_angle = 1.9452
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.9613
	+E_coul = 26983.0572 E_long = -31738.2650 Press = 477.6673
	+Volume = 11153.7641
	+SHAKE stats (type/ave/delta) on step 1140000
	+ 2 0.957009 5.40343e-06
	+ 2 104.52 0.000550244
	+---------------- Step 1140000 ----- CPU = 10879.5791 (sec) ----------------
	+TotEng = -3278.3689 KinEng = 658.9557 Temp = 305.3397
	+PotEng = -3937.3246 E_bond = 3.2725 E_angle = 0.7026
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0811
	+E_coul = 27049.8080 E_long = -31734.1887 Press = 531.4710
	+Volume = 10958.3611
	+SHAKE stats (type/ave/delta) on step 1145000
	+ 2 0.956954 5.20026e-06
	+ 2 104.52 0.000435727
	+---------------- Step 1145000 ----- CPU = 10924.8382 (sec) ----------------
	+TotEng = -3300.1152 KinEng = 666.2990 Temp = 308.7424
	+PotEng = -3966.4142 E_bond = 1.1731 E_angle = 1.2889
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4693
	+E_coul = 27026.2908 E_long = -31739.6363 Press = 41.7390
	+Volume = 11074.6134
	+SHAKE stats (type/ave/delta) on step 1150000
	+ 2 0.957002 4.17316e-06
	+ 2 104.52 0.000383266
	+---------------- Step 1150000 ----- CPU = 10970.6786 (sec) ----------------
	+TotEng = -3291.8984 KinEng = 657.1379 Temp = 304.4975
	+PotEng = -3949.0364 E_bond = 0.1914 E_angle = 1.3986
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2811
	+E_coul = 27065.3570 E_long = -31737.2644 Press = -667.5708
	+Volume = 11135.8485
	+SHAKE stats (type/ave/delta) on step 1155000
	+ 2 0.95699 5.93228e-06
	+ 2 104.52 0.000430523
	+---------------- Step 1155000 ----- CPU = 11019.0452 (sec) ----------------
	+TotEng = -3280.6413 KinEng = 647.6729 Temp = 300.1117
	+PotEng = -3928.3142 E_bond = 0.3868 E_angle = 4.3604
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1423
	+E_coul = 27084.5841 E_long = -31737.7878 Press = -246.4226
	+Volume = 10868.5446
	+SHAKE stats (type/ave/delta) on step 1160000
	+ 2 0.957016 6.03668e-06
	+ 2 104.52 0.000542696
	+---------------- Step 1160000 ----- CPU = 11066.6152 (sec) ----------------
	+TotEng = -3249.9650 KinEng = 657.5601 Temp = 304.6931
	+PotEng = -3907.5250 E_bond = 0.1089 E_angle = 1.1880
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.8865
	+E_coul = 27096.1758 E_long = -31737.8841 Press = 151.1466
	+Volume = 11004.2712
	+SHAKE stats (type/ave/delta) on step 1165000
	+ 2 0.956963 6.60872e-06
	+ 2 104.52 0.000451014
	+---------------- Step 1165000 ----- CPU = 11115.3722 (sec) ----------------
	+TotEng = -3272.0921 KinEng = 654.6281 Temp = 303.3345
	+PotEng = -3926.7201 E_bond = 0.9843 E_angle = 4.0243
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4613
	+E_coul = 27109.8255 E_long = -31738.0156 Press = -653.4151
	+Volume = 10932.6713
	+SHAKE stats (type/ave/delta) on step 1170000
	+ 2 0.956986 5.80098e-06
	+ 2 104.52 0.000405004
	+---------------- Step 1170000 ----- CPU = 11163.6377 (sec) ----------------
	+TotEng = -3274.4197 KinEng = 663.9226 Temp = 307.6413
	+PotEng = -3938.3423 E_bond = 0.2220 E_angle = 1.3248
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.8312
	+E_coul = 27107.5080 E_long = -31737.2282 Press = -955.2742
	+Volume = 11085.6621
	+SHAKE stats (type/ave/delta) on step 1175000
	+ 2 0.956982 1.01851e-05
	+ 2 104.52 0.000682708
	+---------------- Step 1175000 ----- CPU = 11212.5206 (sec) ----------------
	+TotEng = -3345.8520 KinEng = 654.4669 Temp = 303.2598
	+PotEng = -4000.3190 E_bond = 0.0864 E_angle = 2.0804
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.2086
	+E_coul = 27021.8144 E_long = -31740.5088 Press = -1003.0814
	+Volume = 10979.4045
	+SHAKE stats (type/ave/delta) on step 1180000
	+ 2 0.95694 5.48094e-06
	+ 2 104.52 0.000569811
	+---------------- Step 1180000 ----- CPU = 11260.7889 (sec) ----------------
	+TotEng = -3309.7615 KinEng = 651.0513 Temp = 301.6771
	+PotEng = -3960.8127 E_bond = 0.4957 E_angle = 0.8207
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.2445
	+E_coul = 27064.8381 E_long = -31738.2117 Press = -470.7921
	+Volume = 10989.5921
	+SHAKE stats (type/ave/delta) on step 1185000
	+ 2 0.956941 6.88083e-06
	+ 2 104.52 0.00043724
	+---------------- Step 1185000 ----- CPU = 11309.3933 (sec) ----------------
	+TotEng = -3307.1944 KinEng = 634.0869 Temp = 293.8163
	+PotEng = -3941.2813 E_bond = 0.0365 E_angle = 2.0891
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.2499
	+E_coul = 27089.1205 E_long = -31739.7772 Press = -899.3758
	+Volume = 11157.8954
	+SHAKE stats (type/ave/delta) on step 1190000
	+ 2 0.957002 9.49271e-06
	+ 2 104.52 0.000891995
	+---------------- Step 1190000 ----- CPU = 11357.7555 (sec) ----------------
	+TotEng = -3276.1521 KinEng = 652.9417 Temp = 302.5530
	+PotEng = -3929.0938 E_bond = 0.8785 E_angle = 2.7897
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.7540
	+E_coul = 27002.5092 E_long = -31737.0252 Press = 1640.7134
	+Volume = 10729.1626
	+SHAKE stats (type/ave/delta) on step 1195000
	+ 2 0.956995 1.29384e-05
	+ 2 104.52 0.00066118
	+---------------- Step 1195000 ----- CPU = 11406.4190 (sec) ----------------
	+TotEng = -3319.8349 KinEng = 631.8329 Temp = 292.7719
	+PotEng = -3951.6678 E_bond = 0.1952 E_angle = 1.7831
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.1070
	+E_coul = 27082.4010 E_long = -31739.1541 Press = -599.7330
	+Volume = 10820.6752
	+SHAKE stats (type/ave/delta) on step 1200000
	+ 2 0.957011 5.48293e-06
	+ 2 104.52 0.000559379
	+---------------- Step 1200000 ----- CPU = 11454.5018 (sec) ----------------
	+TotEng = -3246.8387 KinEng = 664.0449 Temp = 307.6979
	+PotEng = -3910.8836 E_bond = 0.8862 E_angle = 2.4013
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.5724
	+E_coul = 27138.8269 E_long = -31735.5705 Press = -855.2404
	+Volume = 10886.5672
	+SHAKE stats (type/ave/delta) on step 1205000
	+ 2 0.957018 9.45038e-06
	+ 2 104.52 0.00056812
	+---------------- Step 1205000 ----- CPU = 11501.6768 (sec) ----------------
	+TotEng = -3313.2037 KinEng = 637.1189 Temp = 295.2213
	+PotEng = -3950.3226 E_bond = 0.4638 E_angle = 5.1559
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2628
	+E_coul = 27008.0541 E_long = -31737.2592 Press = 344.8128
	+Volume = 11208.5607
	+SHAKE stats (type/ave/delta) on step 1210000
	+ 2 0.957018 5.34461e-06
	+ 2 104.52 0.000654333
	+---------------- Step 1210000 ----- CPU = 11549.2417 (sec) ----------------
	+TotEng = -3339.6906 KinEng = 627.4790 Temp = 290.7544
	+PotEng = -3967.1696 E_bond = 0.5405 E_angle = 2.9424
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.5438
	+E_coul = 27041.0136 E_long = -31737.2099 Press = -297.9416
	+Volume = 11059.2455
	+SHAKE stats (type/ave/delta) on step 1215000
	+ 2 0.957 6.08372e-06
	+ 2 104.52 0.000506682
	+---------------- Step 1215000 ----- CPU = 11597.3461 (sec) ----------------
	+TotEng = -3286.6485 KinEng = 627.2035 Temp = 290.6268
	+PotEng = -3913.8520 E_bond = 0.1675 E_angle = 3.3737
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1498
	+E_coul = 27090.2508 E_long = -31735.7937 Press = -96.9829
	+Volume = 10997.8293
	+SHAKE stats (type/ave/delta) on step 1220000
	+ 2 0.957009 1.7927e-05
	+ 2 104.52 0.00199647
	+---------------- Step 1220000 ----- CPU = 11644.9881 (sec) ----------------
	+TotEng = -3289.6663 KinEng = 651.4207 Temp = 301.8483
	+PotEng = -3941.0870 E_bond = 0.0787 E_angle = 6.7381
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.3181
	+E_coul = 27078.6698 E_long = -31736.8918 Press = -273.6904
	+Volume = 10868.1573
	+SHAKE stats (type/ave/delta) on step 1225000
	+ 2 0.957063 1.13324e-05
	+ 2 104.52 0.00108244
	+---------------- Step 1225000 ----- CPU = 11693.5312 (sec) ----------------
	+TotEng = -3261.6443 KinEng = 644.3122 Temp = 298.5544
	+PotEng = -3905.9565 E_bond = 0.0861 E_angle = 0.5460
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7028
	+E_coul = 27111.3896 E_long = -31735.6811 Press = -299.2590
	+Volume = 11099.2593
	+SHAKE stats (type/ave/delta) on step 1230000
	+ 2 0.957054 1.08964e-05
	+ 2 104.52 0.000617789
	+---------------- Step 1230000 ----- CPU = 11741.6357 (sec) ----------------
	+TotEng = -3286.7602 KinEng = 656.8165 Temp = 304.3485
	+PotEng = -3943.5768 E_bond = 0.0244 E_angle = 4.8563
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1138
	+E_coul = 27025.1764 E_long = -31733.7478 Press = 331.2460
	+Volume = 11024.1902
	+SHAKE stats (type/ave/delta) on step 1235000
	+ 2 0.957032 1.09662e-05
	+ 2 104.52 0.000802951
	+---------------- Step 1235000 ----- CPU = 11788.6186 (sec) ----------------
	+TotEng = -3317.5221 KinEng = 653.6539 Temp = 302.8831
	+PotEng = -3971.1760 E_bond = 0.4405 E_angle = 2.0427
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.7388
	+E_coul = 26985.6598 E_long = -31738.0580 Press = 422.5987
	+Volume = 11031.7368
	+SHAKE stats (type/ave/delta) on step 1240000
	+ 2 0.95697 8.02493e-06
	+ 2 104.52 0.00060389
	+---------------- Step 1240000 ----- CPU = 11835.9731 (sec) ----------------
	+TotEng = -3228.7634 KinEng = 658.4874 Temp = 305.1228
	+PotEng = -3887.2508 E_bond = 1.1175 E_angle = 1.8414
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1121
	+E_coul = 27125.1810 E_long = -31734.5027 Press = 141.4787
	+Volume = 11052.8826
	+SHAKE stats (type/ave/delta) on step 1245000
	+ 2 0.957058 1.01788e-05
	+ 2 104.52 0.000835979
	+---------------- Step 1245000 ----- CPU = 11884.2758 (sec) ----------------
	+TotEng = -3239.9122 KinEng = 656.9254 Temp = 304.3990
	+PotEng = -3896.8377 E_bond = 1.3735 E_angle = 1.5269
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.1801
	+E_coul = 27127.8592 E_long = -31735.7772 Press = -511.3658
	+Volume = 11136.8428
	+SHAKE stats (type/ave/delta) on step 1250000
	+ 2 0.956988 5.79261e-06
	+ 2 104.52 0.000518531
	+---------------- Step 1250000 ----- CPU = 11932.9312 (sec) ----------------
	+TotEng = -3287.1074 KinEng = 653.4080 Temp = 302.7691
	+PotEng = -3940.5153 E_bond = 0.3738 E_angle = 0.9564
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.0668
	+E_coul = 27073.9979 E_long = -31734.9103 Press = -32.9644
	+Volume = 10803.7804
	+SHAKE stats (type/ave/delta) on step 1255000
	+ 2 0.95705 5.59268e-06
	+ 2 104.52 0.000466059
	+---------------- Step 1255000 ----- CPU = 11979.7690 (sec) ----------------
	+TotEng = -3283.6270 KinEng = 656.3436 Temp = 304.1294
	+PotEng = -3939.9705 E_bond = 0.5153 E_angle = 2.1156
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2654
	+E_coul = 27033.5291 E_long = -31739.3959 Press = 313.3581
	+Volume = 10927.2470
	+SHAKE stats (type/ave/delta) on step 1260000
	+ 2 0.956963 6.06932e-06
	+ 2 104.52 0.00057979
	+---------------- Step 1260000 ----- CPU = 12025.2228 (sec) ----------------
	+TotEng = -3287.0916 KinEng = 649.2294 Temp = 300.8329
	+PotEng = -3936.3210 E_bond = 0.8098 E_angle = 1.3682
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.0445
	+E_coul = 27090.5679 E_long = -31737.1114 Press = -487.0132
	+Volume = 10982.1288
	+SHAKE stats (type/ave/delta) on step 1265000
	+ 2 0.957027 1.46188e-05
	+ 2 104.52 0.00179072
	+---------------- Step 1265000 ----- CPU = 12071.3466 (sec) ----------------
	+TotEng = -3300.4602 KinEng = 662.3333 Temp = 306.9048
	+PotEng = -3962.7935 E_bond = 0.0462 E_angle = 1.5924
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9218
	+E_coul = 27032.4045 E_long = -31736.7585 Press = -128.5400
	+Volume = 10933.2709
	+SHAKE stats (type/ave/delta) on step 1270000
	+ 2 0.957026 5.40867e-06
	+ 2 104.52 0.000436782
	+---------------- Step 1270000 ----- CPU = 12116.4083 (sec) ----------------
	+TotEng = -3255.9934 KinEng = 645.6657 Temp = 299.1816
	+PotEng = -3901.6591 E_bond = 0.0826 E_angle = 1.1587
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8011
	+E_coul = 27078.9933 E_long = -31734.6948 Press = 616.7928
	+Volume = 10902.2295
	+SHAKE stats (type/ave/delta) on step 1275000
	+ 2 0.95703 9.83282e-06
	+ 2 104.52 0.000909242
	+---------------- Step 1275000 ----- CPU = 12161.8469 (sec) ----------------
	+TotEng = -3286.4893 KinEng = 625.6483 Temp = 289.9062
	+PotEng = -3912.1376 E_bond = 0.3598 E_angle = 0.9581
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.6829
	+E_coul = 27080.2738 E_long = -31735.4123 Press = -296.1808
	+Volume = 11232.0891
	+SHAKE stats (type/ave/delta) on step 1280000
	+ 2 0.957007 6.8669e-06
	+ 2 104.52 0.00054498
	+---------------- Step 1280000 ----- CPU = 12210.3944 (sec) ----------------
	+TotEng = -3186.7817 KinEng = 673.6082 Temp = 312.1293
	+PotEng = -3860.3900 E_bond = 0.1518 E_angle = 0.8917
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2528
	+E_coul = 27165.6153 E_long = -31736.3015 Press = 103.9252
	+Volume = 11057.1374
	+SHAKE stats (type/ave/delta) on step 1285000
	+ 2 0.957024 7.01771e-06
	+ 2 104.52 0.000412726
	+---------------- Step 1285000 ----- CPU = 12258.5571 (sec) ----------------
	+TotEng = -3295.6868 KinEng = 649.2271 Temp = 300.8318
	+PotEng = -3944.9139 E_bond = 0.5022 E_angle = 0.6982
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9881
	+E_coul = 27059.5065 E_long = -31739.6088 Press = 397.3496
	+Volume = 10724.9517
	+SHAKE stats (type/ave/delta) on step 1290000
	+ 2 0.957013 1.16119e-05
	+ 2 104.52 0.000653249
	+---------------- Step 1290000 ----- CPU = 12306.9580 (sec) ----------------
	+TotEng = -3261.1579 KinEng = 684.7024 Temp = 317.2700
	+PotEng = -3945.8603 E_bond = 0.2932 E_angle = 1.6049
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3414
	+E_coul = 27010.8780 E_long = -31735.9777 Press = 785.9173
	+Volume = 10942.7850
	+SHAKE stats (type/ave/delta) on step 1295000
	+ 2 0.956995 9.92786e-06
	+ 2 104.52 0.00082956
	+---------------- Step 1295000 ----- CPU = 12355.9782 (sec) ----------------
	+TotEng = -3301.5213 KinEng = 635.6052 Temp = 294.5198
	+PotEng = -3937.1265 E_bond = 0.2825 E_angle = 1.1781
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8307
	+E_coul = 27030.4522 E_long = -31736.8700 Press = 678.8833
	+Volume = 10943.2692
	+SHAKE stats (type/ave/delta) on step 1300000
	+ 2 0.956973 4.6874e-06
	+ 2 104.52 0.000436941
	+---------------- Step 1300000 ----- CPU = 12404.2198 (sec) ----------------
	+TotEng = -3312.1278 KinEng = 636.3948 Temp = 294.8857
	+PotEng = -3948.5226 E_bond = 0.3675 E_angle = 1.0764
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.9142
	+E_coul = 27062.9031 E_long = -31733.7837 Press = -411.1210
	+Volume = 11117.9012
	+SHAKE stats (type/ave/delta) on step 1305000
	+ 2 0.956991 4.92693e-06
	+ 2 104.52 0.000348076
	+---------------- Step 1305000 ----- CPU = 12452.1767 (sec) ----------------
	+TotEng = -3203.6965 KinEng = 664.9648 Temp = 308.1242
	+PotEng = -3868.6613 E_bond = 0.0981 E_angle = 3.0435
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8332
	+E_coul = 27116.6250 E_long = -31735.2611 Press = 944.9614
	+Volume = 10939.3429
	+SHAKE stats (type/ave/delta) on step 1310000
	+ 2 0.956953 6.42255e-06
	+ 2 104.52 0.000533813
	+---------------- Step 1310000 ----- CPU = 12500.6247 (sec) ----------------
	+TotEng = -3304.5931 KinEng = 633.1924 Temp = 293.4018
	+PotEng = -3937.7854 E_bond = 0.1435 E_angle = 1.6302
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8819
	+E_coul = 27114.5940 E_long = -31738.0350 Press = -1067.7026
	+Volume = 10938.2340
	+SHAKE stats (type/ave/delta) on step 1315000
	+ 2 0.956971 6.79866e-06
	+ 2 104.52 0.000572809
	+---------------- Step 1315000 ----- CPU = 12549.3834 (sec) ----------------
	+TotEng = -3304.0968 KinEng = 638.4136 Temp = 295.8212
	+PotEng = -3942.5104 E_bond = 0.3159 E_angle = 2.0314
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.2343
	+E_coul = 27067.5424 E_long = -31738.6343 Press = -70.0525
	+Volume = 10725.1472
	+SHAKE stats (type/ave/delta) on step 1320000
	+ 2 0.957051 4.69868e-06
	+ 2 104.52 0.000373764
	+---------------- Step 1320000 ----- CPU = 12597.7829 (sec) ----------------
	+TotEng = -3233.7934 KinEng = 666.5595 Temp = 308.8631
	+PotEng = -3900.3529 E_bond = 0.1270 E_angle = 1.6654
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7367
	+E_coul = 27088.4849 E_long = -31733.3669 Press = 581.7822
	+Volume = 10880.1362
	+SHAKE stats (type/ave/delta) on step 1325000
	+ 2 0.956938 5.92419e-06
	+ 2 104.52 0.000416431
	+---------------- Step 1325000 ----- CPU = 12646.8063 (sec) ----------------
	+TotEng = -3290.8275 KinEng = 661.3857 Temp = 306.4657
	+PotEng = -3952.2133 E_bond = 0.0714 E_angle = 2.5742
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3277
	+E_coul = 27049.1480 E_long = -31735.3345 Press = -507.0047
	+Volume = 11141.2945
	+SHAKE stats (type/ave/delta) on step 1330000
	+ 2 0.957057 7.78262e-06
	+ 2 104.52 0.00069289
	+---------------- Step 1330000 ----- CPU = 12694.8688 (sec) ----------------
	+TotEng = -3290.8977 KinEng = 650.0659 Temp = 301.2205
	+PotEng = -3940.9637 E_bond = 0.4070 E_angle = 1.2804
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6176
	+E_coul = 27063.5953 E_long = -31739.8640 Press = -122.5377
	+Volume = 11148.0452
	+SHAKE stats (type/ave/delta) on step 1335000
	+ 2 0.956978 5.74875e-06
	+ 2 104.52 0.00054468
	+---------------- Step 1335000 ----- CPU = 12742.9059 (sec) ----------------
	+TotEng = -3299.6396 KinEng = 622.6136 Temp = 288.4999
	+PotEng = -3922.2532 E_bond = 1.9563 E_angle = 0.9005
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7451
	+E_coul = 27093.3741 E_long = -31739.2291 Press = -459.5349
	+Volume = 11263.4825
	+SHAKE stats (type/ave/delta) on step 1340000
	+ 2 0.957025 8.93664e-06
	+ 2 104.52 0.000726453
	+---------------- Step 1340000 ----- CPU = 12791.5116 (sec) ----------------
	+TotEng = -3250.4197 KinEng = 688.3515 Temp = 318.9609
	+PotEng = -3938.7712 E_bond = 0.4072 E_angle = 2.5800
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.9783
	+E_coul = 27108.7110 E_long = -31738.4477 Press = -1363.7471
	+Volume = 11256.3313
	+SHAKE stats (type/ave/delta) on step 1345000
	+ 2 0.957012 6.19211e-06
	+ 2 104.52 0.000440176
	+---------------- Step 1345000 ----- CPU = 12839.6361 (sec) ----------------
	+TotEng = -3332.4424 KinEng = 652.6190 Temp = 302.4035
	+PotEng = -3985.0615 E_bond = 0.4603 E_angle = 2.0298
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8998
	+E_coul = 26981.8181 E_long = -31736.2693 Press = 402.7150
	+Volume = 10722.9487
	+SHAKE stats (type/ave/delta) on step 1350000
	+ 2 0.957001 5.8236e-06
	+ 2 104.52 0.000570457
	+---------------- Step 1350000 ----- CPU = 12888.1129 (sec) ----------------
	+TotEng = -3368.3559 KinEng = 654.5327 Temp = 303.2903
	+PotEng = -4022.8886 E_bond = 0.1210 E_angle = 0.7363
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.6452
	+E_coul = 26932.6940 E_long = -31739.0851 Press = 401.5467
	+Volume = 10814.6954
	+SHAKE stats (type/ave/delta) on step 1355000
	+ 2 0.956981 5.96231e-06
	+ 2 104.52 0.000477959
	+---------------- Step 1355000 ----- CPU = 12936.7819 (sec) ----------------
	+TotEng = -3318.4703 KinEng = 641.1855 Temp = 297.1056
	+PotEng = -3959.6559 E_bond = 0.2376 E_angle = 1.4398
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6849
	+E_coul = 27046.9763 E_long = -31739.9945 Press = -70.6587
	+Volume = 10840.4073
	+SHAKE stats (type/ave/delta) on step 1360000
	+ 2 0.957014 4.88977e-06
	+ 2 104.52 0.000490157
	+---------------- Step 1360000 ----- CPU = 12984.4350 (sec) ----------------
	+TotEng = -3349.3212 KinEng = 653.6632 Temp = 302.8874
	+PotEng = -4002.9844 E_bond = 0.1249 E_angle = 1.0150
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.1816
	+E_coul = 27018.1020 E_long = -31735.4078 Press = -1124.7608
	+Volume = 11000.7866
	+SHAKE stats (type/ave/delta) on step 1365000
	+ 2 0.95697 7.64255e-06
	+ 2 104.52 0.000478675
	+---------------- Step 1365000 ----- CPU = 13032.3100 (sec) ----------------
	+TotEng = -3307.1284 KinEng = 620.5934 Temp = 287.5638
	+PotEng = -3927.7218 E_bond = 0.4276 E_angle = 0.5276
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3289
	+E_coul = 27083.7648 E_long = -31734.7707 Press = -17.4480
	+Volume = 10929.4034
	+SHAKE stats (type/ave/delta) on step 1370000
	+ 2 0.957042 5.41851e-06
	+ 2 104.52 0.000533204
	+---------------- Step 1370000 ----- CPU = 13079.7775 (sec) ----------------
	+TotEng = -3309.4477 KinEng = 658.7214 Temp = 305.2312
	+PotEng = -3968.1691 E_bond = 0.3233 E_angle = 1.8518
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.1102
	+E_coul = 26975.3479 E_long = -31738.8024 Press = 848.6397
	+Volume = 11032.9057
	+SHAKE stats (type/ave/delta) on step 1375000
	+ 2 0.956989 7.11901e-06
	+ 2 104.52 0.000499433
	+---------------- Step 1375000 ----- CPU = 13127.2863 (sec) ----------------
	+TotEng = -3344.4045 KinEng = 632.2360 Temp = 292.9587
	+PotEng = -3976.6406 E_bond = 0.2109 E_angle = 1.2120
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6334
	+E_coul = 27019.9048 E_long = -31738.6016 Press = -82.3428
	+Volume = 10846.9960
	+SHAKE stats (type/ave/delta) on step 1380000
	+ 2 0.956968 4.38697e-06
	+ 2 104.52 0.000458355
	+---------------- Step 1380000 ----- CPU = 13172.2314 (sec) ----------------
	+TotEng = -3296.4793 KinEng = 657.6559 Temp = 304.7375
	+PotEng = -3954.1352 E_bond = 0.1577 E_angle = 1.3685
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9400
	+E_coul = 26984.6966 E_long = -31738.2980 Press = 953.6416
	+Volume = 11018.1428
	+SHAKE stats (type/ave/delta) on step 1385000
	+ 2 0.957003 9.66672e-06
	+ 2 104.52 0.000478762
	+---------------- Step 1385000 ----- CPU = 13217.1854 (sec) ----------------
	+TotEng = -3218.5456 KinEng = 656.9172 Temp = 304.3952
	+PotEng = -3875.4629 E_bond = 0.1572 E_angle = 1.1254
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2636
	+E_coul = 27168.5572 E_long = -31735.5662 Press = -96.4439
	+Volume = 10812.3981
	+SHAKE stats (type/ave/delta) on step 1390000
	+ 2 0.957002 5.43526e-06
	+ 2 104.52 0.000390601
	+---------------- Step 1390000 ----- CPU = 13262.2153 (sec) ----------------
	+TotEng = -3313.1534 KinEng = 633.5667 Temp = 293.5753
	+PotEng = -3946.7201 E_bond = 0.1850 E_angle = 0.5479
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9859
	+E_coul = 27061.1065 E_long = -31737.5454 Press = -633.9647
	+Volume = 11205.8296
	+SHAKE stats (type/ave/delta) on step 1395000
	+ 2 0.957025 7.50791e-06
	+ 2 104.52 0.000713995
	+---------------- Step 1395000 ----- CPU = 13307.5238 (sec) ----------------
	+TotEng = -3311.3395 KinEng = 634.6066 Temp = 294.0571
	+PotEng = -3945.9461 E_bond = 0.1681 E_angle = 0.5869
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5119
	+E_coul = 27024.4968 E_long = -31735.7096 Press = 258.4176
	+Volume = 11045.7264
	+SHAKE stats (type/ave/delta) on step 1400000
	+ 2 0.957018 9.77279e-06
	+ 2 104.52 0.000636464
	+---------------- Step 1400000 ----- CPU = 13352.0606 (sec) ----------------
	+TotEng = -3302.7137 KinEng = 667.4411 Temp = 309.2716
	+PotEng = -3970.1549 E_bond = 0.2731 E_angle = 0.8342
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.6410
	+E_coul = 27006.0100 E_long = -31736.9131 Press = 80.7653
	+Volume = 11041.9762
	+SHAKE stats (type/ave/delta) on step 1405000
	+ 2 0.957005 4.85648e-06
	+ 2 104.52 0.000418995
	+---------------- Step 1405000 ----- CPU = 13398.5636 (sec) ----------------
	+TotEng = -3292.1924 KinEng = 661.0606 Temp = 306.3151
	+PotEng = -3953.2530 E_bond = 0.1968 E_angle = 0.6300
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6002
	+E_coul = 27064.6739 E_long = -31737.3539 Press = -682.4913
	+Volume = 11281.7489
	+SHAKE stats (type/ave/delta) on step 1410000
	+ 2 0.956992 1.14012e-05
	+ 2 104.52 0.000740056
	+---------------- Step 1410000 ----- CPU = 13445.5554 (sec) ----------------
	+TotEng = -3233.2021 KinEng = 658.4274 Temp = 305.0949
	+PotEng = -3891.6294 E_bond = 0.8599 E_angle = 1.1473
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 651.6595
	+E_coul = 27191.9812 E_long = -31737.2773 Press = -1061.4164
	+Volume = 11039.2891
	+SHAKE stats (type/ave/delta) on step 1415000
	+ 2 0.957047 5.36912e-06
	+ 2 104.52 0.000483205
	+---------------- Step 1415000 ----- CPU = 13493.3521 (sec) ----------------
	+TotEng = -3313.6756 KinEng = 650.3953 Temp = 301.3731
	+PotEng = -3964.0709 E_bond = 0.3633 E_angle = 0.8596
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.6524
	+E_coul = 27045.3041 E_long = -31739.2503 Press = -331.8779
	+Volume = 11030.3637
	+SHAKE stats (type/ave/delta) on step 1420000
	+ 2 0.957015 5.63142e-06
	+ 2 104.52 0.000473091
	+---------------- Step 1420000 ----- CPU = 13541.6223 (sec) ----------------
	+TotEng = -3326.6484 KinEng = 636.0661 Temp = 294.7334
	+PotEng = -3962.7144 E_bond = 0.2477 E_angle = 0.3668
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.4679
	+E_coul = 26964.1630 E_long = -31735.9598 Press = 1066.6678
	+Volume = 10908.9714
	+SHAKE stats (type/ave/delta) on step 1425000
	+ 2 0.957003 9.15187e-06
	+ 2 104.52 0.000690114
	+---------------- Step 1425000 ----- CPU = 13590.0504 (sec) ----------------
	+TotEng = -3303.6217 KinEng = 623.1803 Temp = 288.7625
	+PotEng = -3926.8020 E_bond = 0.0742 E_angle = 0.9278
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8917
	+E_coul = 27048.6325 E_long = -31735.3281 Press = 361.0007
	+Volume = 11009.6731
	+SHAKE stats (type/ave/delta) on step 1430000
	+ 2 0.956994 1.66992e-05
	+ 2 104.52 0.00151708
	+---------------- Step 1430000 ----- CPU = 13638.9314 (sec) ----------------
	+TotEng = -3238.9994 KinEng = 652.6628 Temp = 302.4238
	+PotEng = -3891.6622 E_bond = 0.0588 E_angle = 0.8187
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.8114
	+E_coul = 27121.8820 E_long = -31734.2331 Press = 165.1523
	+Volume = 10940.1839
	+SHAKE stats (type/ave/delta) on step 1435000
	+ 2 0.956991 5.23626e-06
	+ 2 104.52 0.000453108
	+---------------- Step 1435000 ----- CPU = 13688.0529 (sec) ----------------
	+TotEng = -3250.2357 KinEng = 658.5306 Temp = 305.1428
	+PotEng = -3908.7664 E_bond = 0.5187 E_angle = 0.4490
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6453
	+E_coul = 27119.6614 E_long = -31739.0407 Press = -306.7791
	+Volume = 11001.2438
	+SHAKE stats (type/ave/delta) on step 1440000
	+ 2 0.956978 1.30459e-05
	+ 2 104.52 0.000946905
	+---------------- Step 1440000 ----- CPU = 13736.7194 (sec) ----------------
	+TotEng = -3281.3915 KinEng = 675.5688 Temp = 313.0378
	+PotEng = -3956.9603 E_bond = 0.0845 E_angle = 1.1540
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6577
	+E_coul = 27053.2852 E_long = -31737.1418 Press = -4.2625
	+Volume = 10879.2632
	+SHAKE stats (type/ave/delta) on step 1445000
	+ 2 0.956977 8.38314e-06
	+ 2 104.52 0.000620907
	+---------------- Step 1445000 ----- CPU = 13786.1259 (sec) ----------------
	+TotEng = -3344.5059 KinEng = 657.4369 Temp = 304.6360
	+PotEng = -4001.9427 E_bond = 0.2696 E_angle = 0.8423
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.6231
	+E_coul = 26952.1485 E_long = -31735.8263 Press = 497.0324
	+Volume = 10884.0260
	+SHAKE stats (type/ave/delta) on step 1450000
	+ 2 0.956978 1.56448e-05
	+ 2 104.52 0.00165559
	+---------------- Step 1450000 ----- CPU = 13835.1056 (sec) ----------------
	+TotEng = -3262.0858 KinEng = 659.0849 Temp = 305.3996
	+PotEng = -3921.1707 E_bond = 0.4343 E_angle = 0.5333
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3453
	+E_coul = 27068.6977 E_long = -31735.1813 Press = 140.6861
	+Volume = 11107.8722
	+SHAKE stats (type/ave/delta) on step 1455000
	+ 2 0.956954 7.56904e-06
	+ 2 104.52 0.000430862
	+---------------- Step 1455000 ----- CPU = 13883.5079 (sec) ----------------
	+TotEng = -3244.4078 KinEng = 657.8620 Temp = 304.8330
	+PotEng = -3902.2699 E_bond = 0.2706 E_angle = 2.2282
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2970
	+E_coul = 27098.5763 E_long = -31737.6420 Press = 308.4406
	+Volume = 10934.3812
	+SHAKE stats (type/ave/delta) on step 1460000
	+ 2 0.957067 6.95348e-06
	+ 2 104.52 0.000449485
	+---------------- Step 1460000 ----- CPU = 13931.6727 (sec) ----------------
	+TotEng = -3276.5457 KinEng = 664.9279 Temp = 308.1071
	+PotEng = -3941.4736 E_bond = 1.7731 E_angle = 2.5560
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.6263
	+E_coul = 26979.7734 E_long = -31736.2024 Press = 839.2719
	+Volume = 11140.1905
	+SHAKE stats (type/ave/delta) on step 1465000
	+ 2 0.956944 8.66511e-06
	+ 2 104.52 0.000789584
	+---------------- Step 1465000 ----- CPU = 13979.6560 (sec) ----------------
	+TotEng = -3276.8810 KinEng = 678.4614 Temp = 314.3781
	+PotEng = -3955.3424 E_bond = 0.8181 E_angle = 2.3730
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.0840
	+E_coul = 27061.3906 E_long = -31736.0081 Press = -363.7728
	+Volume = 10926.1715
	+SHAKE stats (type/ave/delta) on step 1470000
	+ 2 0.956962 8.08353e-06
	+ 2 104.52 0.000529044
	+---------------- Step 1470000 ----- CPU = 14027.9788 (sec) ----------------
	+TotEng = -3355.4384 KinEng = 623.6510 Temp = 288.9806
	+PotEng = -3979.0894 E_bond = 0.0715 E_angle = 1.5256
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7624
	+E_coul = 26980.9738 E_long = -31737.4227 Press = 1001.0570
	+Volume = 10622.5121
	+SHAKE stats (type/ave/delta) on step 1475000
	+ 2 0.957063 6.53615e-06
	+ 2 104.52 0.000428598
	+---------------- Step 1475000 ----- CPU = 14076.2820 (sec) ----------------
	+TotEng = -3290.1415 KinEng = 634.6356 Temp = 294.0706
	+PotEng = -3924.7771 E_bond = 0.3768 E_angle = 0.9459
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8138
	+E_coul = 27065.5858 E_long = -31736.4995 Press = -98.4177
	+Volume = 11167.8904
	+SHAKE stats (type/ave/delta) on step 1480000
	+ 2 0.957047 6.04613e-06
	+ 2 104.52 0.00049924
	+---------------- Step 1480000 ----- CPU = 14124.9657 (sec) ----------------
	+TotEng = -3354.7501 KinEng = 617.5678 Temp = 286.1619
	+PotEng = -3972.3180 E_bond = 1.3282 E_angle = 1.2778
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4366
	+E_coul = 27018.8571 E_long = -31737.2177 Press = -288.6305
	+Volume = 11089.4850
	+SHAKE stats (type/ave/delta) on step 1485000
	+ 2 0.957056 9.43791e-06
	+ 2 104.52 0.000861878
	+---------------- Step 1485000 ----- CPU = 14173.6323 (sec) ----------------
	+TotEng = -3259.4198 KinEng = 685.6959 Temp = 317.7303
	+PotEng = -3945.1157 E_bond = 0.0427 E_angle = 1.2590
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0988
	+E_coul = 27035.9992 E_long = -31738.5155 Press = 49.8824
	+Volume = 11147.4149
	+SHAKE stats (type/ave/delta) on step 1490000
	+ 2 0.957 1.32093e-05
	+ 2 104.52 0.000948274
	+---------------- Step 1490000 ----- CPU = 14221.6115 (sec) ----------------
	+TotEng = -3216.0892 KinEng = 684.1865 Temp = 317.0309
	+PotEng = -3900.2757 E_bond = 0.0219 E_angle = 0.6400
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.4616
	+E_coul = 27120.4714 E_long = -31735.8705 Press = 106.3556
	+Volume = 10936.5110
	+SHAKE stats (type/ave/delta) on step 1495000
	+ 2 0.957029 4.57632e-06
	+ 2 104.52 0.000493848
	+---------------- Step 1495000 ----- CPU = 14269.6624 (sec) ----------------
	+TotEng = -3347.8270 KinEng = 660.0742 Temp = 305.8580
	+PotEng = -4007.9013 E_bond = 0.3055 E_angle = 2.4395
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7329
	+E_coul = 27013.2940 E_long = -31738.6731 Press = -1098.3589
	+Volume = 11144.3477
	+SHAKE stats (type/ave/delta) on step 1500000
	+ 2 0.957003 5.15996e-06
	+ 2 104.52 0.00041284
	+---------------- Step 1500000 ----- CPU = 14317.5232 (sec) ----------------
	+TotEng = -3332.0196 KinEng = 651.9249 Temp = 302.0819
	+PotEng = -3983.9446 E_bond = 0.3678 E_angle = 1.1966
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2871
	+E_coul = 26969.3403 E_long = -31735.1364 Press = 883.5411
	+Volume = 10797.8785
	+SHAKE stats (type/ave/delta) on step 1505000
	+ 2 0.957036 6.42507e-06
	+ 2 104.52 0.000544076
	+---------------- Step 1505000 ----- CPU = 14363.0084 (sec) ----------------
	+TotEng = -3297.8152 KinEng = 626.8610 Temp = 290.4680
	+PotEng = -3924.6762 E_bond = 0.2248 E_angle = 2.3727
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8395
	+E_coul = 27065.9004 E_long = -31735.0136 Press = -108.8672
	+Volume = 11257.2874
	+SHAKE stats (type/ave/delta) on step 1510000
	+ 2 0.956979 1.04601e-05
	+ 2 104.52 0.00096112
	+---------------- Step 1510000 ----- CPU = 14409.9112 (sec) ----------------
	+TotEng = -3288.1342 KinEng = 655.7745 Temp = 303.8657
	+PotEng = -3943.9087 E_bond = 0.9886 E_angle = 1.2301
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.3033
	+E_coul = 27084.1785 E_long = -31738.6092 Press = -561.9853
	+Volume = 10941.7039
	+SHAKE stats (type/ave/delta) on step 1515000
	+ 2 0.95704 4.91128e-06
	+ 2 104.52 0.000483904
	+---------------- Step 1515000 ----- CPU = 14456.2332 (sec) ----------------
	+TotEng = -3311.4102 KinEng = 639.5723 Temp = 296.3581
	+PotEng = -3950.9825 E_bond = 0.1845 E_angle = 1.8949
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.5179
	+E_coul = 27045.7798 E_long = -31737.3595 Press = -276.1184
	+Volume = 11175.2646
	+SHAKE stats (type/ave/delta) on step 1520000
	+ 2 0.95696 9.30526e-06
	+ 2 104.52 0.000758192
	+---------------- Step 1520000 ----- CPU = 14503.4296 (sec) ----------------
	+TotEng = -3306.4094 KinEng = 636.8786 Temp = 295.1099
	+PotEng = -3943.2881 E_bond = 0.0636 E_angle = 2.9096
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.8819
	+E_coul = 27086.0304 E_long = -31737.1735 Press = -620.9091
	+Volume = 10960.2307
	+SHAKE stats (type/ave/delta) on step 1525000
	+ 2 0.957019 4.51423e-06
	+ 2 104.52 0.000425206
	+---------------- Step 1525000 ----- CPU = 14549.5159 (sec) ----------------
	+TotEng = -3262.5733 KinEng = 681.7496 Temp = 315.9017
	+PotEng = -3944.3228 E_bond = 0.7487 E_angle = 2.9774
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8184
	+E_coul = 27067.5281 E_long = -31739.3953 Press = -187.4467
	+Volume = 10919.3370
	+SHAKE stats (type/ave/delta) on step 1530000
	+ 2 0.95701 6.27054e-06
	+ 2 104.52 0.000517073
	+---------------- Step 1530000 ----- CPU = 14596.6209 (sec) ----------------
	+TotEng = -3238.1076 KinEng = 668.9729 Temp = 309.9814
	+PotEng = -3907.0804 E_bond = 1.7258 E_angle = 1.4754
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9607
	+E_coul = 27124.9309 E_long = -31735.1732 Press = -453.3267
	+Volume = 10982.8301
	+SHAKE stats (type/ave/delta) on step 1535000
	+ 2 0.957003 7.03012e-06
	+ 2 104.52 0.000579283
	+---------------- Step 1535000 ----- CPU = 14644.4397 (sec) ----------------
	+TotEng = -3370.9415 KinEng = 601.4332 Temp = 278.6856
	+PotEng = -3972.3747 E_bond = 0.5022 E_angle = 5.1483
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.2954
	+E_coul = 27009.8583 E_long = -31737.1788 Press = -69.0476
	+Volume = 10845.9989
	+SHAKE stats (type/ave/delta) on step 1540000
	+ 2 0.957006 1.28218e-05
	+ 2 104.52 0.000987519
	+---------------- Step 1540000 ----- CPU = 14693.0617 (sec) ----------------
	+TotEng = -3272.9019 KinEng = 664.6055 Temp = 307.9577
	+PotEng = -3937.5074 E_bond = 2.8821 E_angle = 3.3268
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.4613
	+E_coul = 27098.3655 E_long = -31735.5431 Press = -844.4310
	+Volume = 11126.4584
	+SHAKE stats (type/ave/delta) on step 1545000
	+ 2 0.957036 4.61444e-06
	+ 2 104.52 0.000365539
	+---------------- Step 1545000 ----- CPU = 14741.2404 (sec) ----------------
	+TotEng = -3210.0512 KinEng = 660.2462 Temp = 305.9377
	+PotEng = -3870.2974 E_bond = 0.2511 E_angle = 3.2246
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.1569
	+E_coul = 27185.0406 E_long = -31735.9707 Press = -794.2839
	+Volume = 11129.4600
	+SHAKE stats (type/ave/delta) on step 1550000
	+ 2 0.956987 5.44024e-06
	+ 2 104.52 0.000439955
	+---------------- Step 1550000 ----- CPU = 14789.4370 (sec) ----------------
	+TotEng = -3327.9315 KinEng = 648.3330 Temp = 300.4175
	+PotEng = -3976.2645 E_bond = 0.6730 E_angle = 1.6676
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8314
	+E_coul = 27005.3308 E_long = -31736.7674 Press = 245.9373
	+Volume = 10789.6600
	+SHAKE stats (type/ave/delta) on step 1555000
	+ 2 0.957016 7.15724e-06
	+ 2 104.52 0.000484941
	+---------------- Step 1555000 ----- CPU = 14837.7165 (sec) ----------------
	+TotEng = -3311.9871 KinEng = 660.5891 Temp = 306.0966
	+PotEng = -3972.5761 E_bond = 0.7228 E_angle = 4.9183
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.2436
	+E_coul = 27038.2337 E_long = -31736.6946 Press = -1029.4436
	+Volume = 11092.7818
	+SHAKE stats (type/ave/delta) on step 1560000
	+ 2 0.956903 9.43674e-06
	+ 2 104.52 0.00144853
	+---------------- Step 1560000 ----- CPU = 14885.8670 (sec) ----------------
	+TotEng = -3258.7214 KinEng = 630.1454 Temp = 291.9899
	+PotEng = -3888.8668 E_bond = 1.7853 E_angle = 2.6046
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2706
	+E_coul = 27101.2651 E_long = -31732.7924 Press = 615.4499
	+Volume = 10871.3895
	+SHAKE stats (type/ave/delta) on step 1565000
	+ 2 0.95697 6.23404e-06
	+ 2 104.52 0.00048253
	+---------------- Step 1565000 ----- CPU = 14934.6832 (sec) ----------------
	+TotEng = -3273.5599 KinEng = 644.8659 Temp = 298.8110
	+PotEng = -3918.4257 E_bond = 1.7031 E_angle = 1.0506
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7764
	+E_coul = 27100.3944 E_long = -31737.3502 Press = -7.2033
	+Volume = 10910.3340
	+SHAKE stats (type/ave/delta) on step 1570000
	+ 2 0.956976 9.47243e-06
	+ 2 104.52 0.000631488
	+---------------- Step 1570000 ----- CPU = 14982.8279 (sec) ----------------
	+TotEng = -3367.3257 KinEng = 608.9357 Temp = 282.1620
	+PotEng = -3976.2614 E_bond = 1.6731 E_angle = 2.0397
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6627
	+E_coul = 27001.0723 E_long = -31739.7093 Press = 441.3890
	+Volume = 11038.8801
	+SHAKE stats (type/ave/delta) on step 1575000
	+ 2 0.956997 6.90949e-06
	+ 2 104.52 0.000604998
	+---------------- Step 1575000 ----- CPU = 15030.3153 (sec) ----------------
	+TotEng = -3357.3085 KinEng = 625.0602 Temp = 289.6336
	+PotEng = -3982.3687 E_bond = 0.9787 E_angle = 3.9286
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.9821
	+E_coul = 26945.0418 E_long = -31737.2999 Press = 1530.5181
	+Volume = 10634.0819
	+SHAKE stats (type/ave/delta) on step 1580000
	+ 2 0.957025 5.63713e-06
	+ 2 104.52 0.000481769
	+---------------- Step 1580000 ----- CPU = 15078.1802 (sec) ----------------
	+TotEng = -3265.1869 KinEng = 652.5947 Temp = 302.3923
	+PotEng = -3917.7816 E_bond = 0.5940 E_angle = 1.7917
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.0152
	+E_coul = 27099.3484 E_long = -31735.5309 Press = -590.6812
	+Volume = 11223.1426
	+SHAKE stats (type/ave/delta) on step 1585000
	+ 2 0.956976 1.89102e-05
	+ 2 104.52 0.00258353
	+---------------- Step 1585000 ----- CPU = 15125.6506 (sec) ----------------
	+TotEng = -3329.6589 KinEng = 633.4112 Temp = 293.5032
	+PotEng = -3963.0701 E_bond = 0.9646 E_angle = 0.8059
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5742
	+E_coul = 26988.1044 E_long = -31732.5193 Press = 781.2038
	+Volume = 10774.0860
	+SHAKE stats (type/ave/delta) on step 1590000
	+ 2 0.956993 5.95557e-06
	+ 2 104.52 0.000589636
	+---------------- Step 1590000 ----- CPU = 15173.9140 (sec) ----------------
	+TotEng = -3276.9579 KinEng = 626.5242 Temp = 290.3120
	+PotEng = -3903.4821 E_bond = 0.7490 E_angle = 1.6998
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9726
	+E_coul = 27094.9215 E_long = -31736.8251 Press = -6.2058
	+Volume = 10954.2033
	+SHAKE stats (type/ave/delta) on step 1595000
	+ 2 0.956964 5.73787e-06
	+ 2 104.52 0.000523415
	+---------------- Step 1595000 ----- CPU = 15222.2444 (sec) ----------------
	+TotEng = -3316.5940 KinEng = 617.6906 Temp = 286.2188
	+PotEng = -3934.2845 E_bond = 1.8206 E_angle = 2.2101
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1255
	+E_coul = 27047.6460 E_long = -31735.0867 Press = -306.7136
	+Volume = 11153.6541
	+SHAKE stats (type/ave/delta) on step 1600000
	+ 2 0.956967 1.0783e-05
	+ 2 104.52 0.0011872
	+---------------- Step 1600000 ----- CPU = 15270.7417 (sec) ----------------
	+TotEng = -3321.8974 KinEng = 635.8317 Temp = 294.6248
	+PotEng = -3957.7291 E_bond = 1.1984 E_angle = 1.5388
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7244
	+E_coul = 27040.3585 E_long = -31737.5492 Press = -367.9571
	+Volume = 11072.0449
	+SHAKE stats (type/ave/delta) on step 1605000
	+ 2 0.957027 1.10982e-05
	+ 2 104.52 0.000635358
	+---------------- Step 1605000 ----- CPU = 15319.2050 (sec) ----------------
	+TotEng = -3289.2950 KinEng = 632.7880 Temp = 293.2145
	+PotEng = -3922.0831 E_bond = 0.9189 E_angle = 3.1540
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.9247
	+E_coul = 27099.8588 E_long = -31734.9394 Press = -499.4994
	+Volume = 10974.1569
	+SHAKE stats (type/ave/delta) on step 1610000
	+ 2 0.957002 1.35969e-05
	+ 2 104.52 0.000885895
	+---------------- Step 1610000 ----- CPU = 15367.3015 (sec) ----------------
	+TotEng = -3299.5506 KinEng = 645.4559 Temp = 299.0844
	+PotEng = -3945.0065 E_bond = 0.1080 E_angle = 1.1688
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9613
	+E_coul = 27045.4209 E_long = -31734.6655 Press = 109.2473
	+Volume = 11062.0040
	+SHAKE stats (type/ave/delta) on step 1615000
	+ 2 0.956964 4.7381e-06
	+ 2 104.52 0.000432508
	+---------------- Step 1615000 ----- CPU = 15415.4674 (sec) ----------------
	+TotEng = -3337.9463 KinEng = 648.5613 Temp = 300.5233
	+PotEng = -3986.5075 E_bond = 2.7840 E_angle = 2.8494
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1166
	+E_coul = 26984.1563 E_long = -31736.4139 Press = 127.3283
	+Volume = 11008.8862
	+SHAKE stats (type/ave/delta) on step 1620000
	+ 2 0.957013 6.79509e-06
	+ 2 104.52 0.000604846
	+---------------- Step 1620000 ----- CPU = 15463.8733 (sec) ----------------
	+TotEng = -3329.2974 KinEng = 631.0739 Temp = 292.4202
	+PotEng = -3960.3712 E_bond = 0.7552 E_angle = 3.1276
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.1551
	+E_coul = 26978.2596 E_long = -31737.6688 Press = 649.1432
	+Volume = 11049.3855
	+SHAKE stats (type/ave/delta) on step 1625000
	+ 2 0.957043 4.90652e-06
	+ 2 104.52 0.000406735
	+---------------- Step 1625000 ----- CPU = 15511.8948 (sec) ----------------
	+TotEng = -3281.3302 KinEng = 648.1112 Temp = 300.3148
	+PotEng = -3929.4415 E_bond = 1.3094 E_angle = 1.1514
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4018
	+E_coul = 27068.5422 E_long = -31738.8464 Press = 258.9615
	+Volume = 10950.6677
	+SHAKE stats (type/ave/delta) on step 1630000
	+ 2 0.956967 4.55965e-06
	+ 2 104.52 0.000419589
	+---------------- Step 1630000 ----- CPU = 15557.3580 (sec) ----------------
	+TotEng = -3304.0042 KinEng = 640.0843 Temp = 296.5953
	+PotEng = -3944.0885 E_bond = 1.5850 E_angle = 0.5161
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7611
	+E_coul = 27062.6683 E_long = -31736.6189 Press = 443.6710
	+Volume = 10639.1043
	+SHAKE stats (type/ave/delta) on step 1635000
	+ 2 0.956945 6.73778e-06
	+ 2 104.52 0.000429679
	+---------------- Step 1635000 ----- CPU = 15603.1656 (sec) ----------------
	+TotEng = -3316.9423 KinEng = 656.2882 Temp = 304.1037
	+PotEng = -3973.2306 E_bond = 1.2560 E_angle = 0.6905
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.1395
	+E_coul = 26967.2473 E_long = -31738.5639 Press = 1051.5869
	+Volume = 10993.0348
	+SHAKE stats (type/ave/delta) on step 1640000
	+ 2 0.957022 5.07272e-06
	+ 2 104.52 0.000418465
	+---------------- Step 1640000 ----- CPU = 15649.5037 (sec) ----------------
	+TotEng = -3292.6049 KinEng = 650.1881 Temp = 301.2771
	+PotEng = -3942.7930 E_bond = 0.0565 E_angle = 1.0175
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.9880
	+E_coul = 27023.6828 E_long = -31736.5378 Press = 600.9702
	+Volume = 11003.1796
	+SHAKE stats (type/ave/delta) on step 1645000
	+ 2 0.957015 6.27645e-06
	+ 2 104.52 0.000476858
	+---------------- Step 1645000 ----- CPU = 15695.0967 (sec) ----------------
	+TotEng = -3341.9343 KinEng = 612.1498 Temp = 283.6514
	+PotEng = -3954.0842 E_bond = 1.8106 E_angle = 1.5146
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.3848
	+E_coul = 27128.3112 E_long = -31738.1053 Press = -1984.8401
	+Volume = 10956.8496
	+SHAKE stats (type/ave/delta) on step 1650000
	+ 2 0.956937 7.33041e-06
	+ 2 104.52 0.000561999
	+---------------- Step 1650000 ----- CPU = 15740.8029 (sec) ----------------
	+TotEng = -3338.2772 KinEng = 614.9612 Temp = 284.9540
	+PotEng = -3953.2383 E_bond = 2.8766 E_angle = 0.8925
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0554
	+E_coul = 27044.2653 E_long = -31737.3281 Press = -234.7392
	+Volume = 11132.1294
	+SHAKE stats (type/ave/delta) on step 1655000
	+ 2 0.956972 9.07529e-06
	+ 2 104.52 0.000901936
	+---------------- Step 1655000 ----- CPU = 15788.9135 (sec) ----------------
	+TotEng = -3336.2215 KinEng = 653.4044 Temp = 302.7675
	+PotEng = -3989.6259 E_bond = 1.8312 E_angle = 1.4055
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.0759
	+E_coul = 26957.0307 E_long = -31739.9691 Press = 687.7061
	+Volume = 10927.7295
	+SHAKE stats (type/ave/delta) on step 1660000
	+ 2 0.956997 5.61722e-06
	+ 2 104.52 0.000781822
	+---------------- Step 1660000 ----- CPU = 15837.0728 (sec) ----------------
	+TotEng = -3251.9392 KinEng = 680.7976 Temp = 315.4606
	+PotEng = -3932.7368 E_bond = 0.9250 E_angle = 1.9368
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4234
	+E_coul = 27099.7427 E_long = -31738.7647 Press = -810.8406
	+Volume = 11132.3104
	+SHAKE stats (type/ave/delta) on step 1665000
	+ 2 0.956928 5.08238e-06
	+ 2 104.52 0.000447197
	+---------------- Step 1665000 ----- CPU = 15886.0733 (sec) ----------------
	+TotEng = -3385.8965 KinEng = 635.5609 Temp = 294.4993
	+PotEng = -4021.4574 E_bond = 0.5458 E_angle = 0.8047
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.6214
	+E_coul = 26910.5339 E_long = -31737.9633 Press = 602.9725
	+Volume = 10912.2110
	+SHAKE stats (type/ave/delta) on step 1670000
	+ 2 0.956984 7.01846e-06
	+ 2 104.52 0.000556973
	+---------------- Step 1670000 ----- CPU = 15934.2754 (sec) ----------------
	+TotEng = -3249.6990 KinEng = 682.3737 Temp = 316.1909
	+PotEng = -3932.0727 E_bond = 2.7122 E_angle = 1.5444
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1459
	+E_coul = 27037.4277 E_long = -31737.9030 Press = 559.9555
	+Volume = 10998.7222
	+SHAKE stats (type/ave/delta) on step 1675000
	+ 2 0.957006 7.97234e-06
	+ 2 104.52 0.000474158
	+---------------- Step 1675000 ----- CPU = 15982.2346 (sec) ----------------
	+TotEng = -3228.8709 KinEng = 684.3227 Temp = 317.0940
	+PotEng = -3913.1935 E_bond = 1.7010 E_angle = 0.6562
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.0991
	+E_coul = 27109.6415 E_long = -31739.2912 Press = 215.3868
	+Volume = 10784.1166
	+SHAKE stats (type/ave/delta) on step 1680000
	+ 2 0.956938 4.75917e-06
	+ 2 104.52 0.000380895
	+---------------- Step 1680000 ----- CPU = 16030.2905 (sec) ----------------
	+TotEng = -3348.5725 KinEng = 667.0860 Temp = 309.1071
	+PotEng = -4015.6585 E_bond = 2.0552 E_angle = 0.7593
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2126
	+E_coul = 27009.7874 E_long = -31737.4731 Press = -1509.6655
	+Volume = 11197.9938
	+SHAKE stats (type/ave/delta) on step 1685000
	+ 2 0.957032 5.25333e-06
	+ 2 104.52 0.000558172
	+---------------- Step 1685000 ----- CPU = 16078.9989 (sec) ----------------
	+TotEng = -3293.0291 KinEng = 642.0060 Temp = 297.4858
	+PotEng = -3935.0350 E_bond = 2.2406 E_angle = 1.1382
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6864
	+E_coul = 27068.3073 E_long = -31736.4075 Press = -264.2205
	+Volume = 11013.0715
	+SHAKE stats (type/ave/delta) on step 1690000
	+ 2 0.956973 1.38786e-05
	+ 2 104.52 0.00154613
	+---------------- Step 1690000 ----- CPU = 16126.7687 (sec) ----------------
	+TotEng = -3316.6187 KinEng = 657.0205 Temp = 304.4430
	+PotEng = -3973.6392 E_bond = 1.2391 E_angle = 1.9291
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5764
	+E_coul = 27019.7104 E_long = -31737.0942 Press = -442.5312
	+Volume = 11048.6834
	+SHAKE stats (type/ave/delta) on step 1695000
	+ 2 0.956977 4.75239e-06
	+ 2 104.52 0.000364964
	+---------------- Step 1695000 ----- CPU = 16174.7344 (sec) ----------------
	+TotEng = -3282.6196 KinEng = 647.3000 Temp = 299.9389
	+PotEng = -3929.9195 E_bond = 2.9260 E_angle = 3.6763
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2422
	+E_coul = 27035.5967 E_long = -31735.3607 Press = 641.5610
	+Volume = 11004.9708
	+SHAKE stats (type/ave/delta) on step 1700000
	+ 2 0.95703 8.29275e-06
	+ 2 104.52 0.000736529
	+---------------- Step 1700000 ----- CPU = 16223.1488 (sec) ----------------
	+TotEng = -3315.3869 KinEng = 621.7152 Temp = 288.0836
	+PotEng = -3937.1021 E_bond = 3.8213 E_angle = 0.4495
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1035
	+E_coul = 27036.0348 E_long = -31736.5112 Press = -32.8495
	+Volume = 11140.9287
	+SHAKE stats (type/ave/delta) on step 1705000
	+ 2 0.957023 1.03742e-05
	+ 2 104.52 0.000485554
	+---------------- Step 1705000 ----- CPU = 16270.7531 (sec) ----------------
	+TotEng = -3303.7282 KinEng = 630.9309 Temp = 292.3539
	+PotEng = -3934.6592 E_bond = 3.4588 E_angle = 1.3098
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.3277
	+E_coul = 27099.8165 E_long = -31737.5720 Press = -576.4473
	+Volume = 11065.5577
	+SHAKE stats (type/ave/delta) on step 1710000
	+ 2 0.956984 5.32703e-06
	+ 2 104.52 0.000412609
	+---------------- Step 1710000 ----- CPU = 16318.8291 (sec) ----------------
	+TotEng = -3294.8852 KinEng = 637.0964 Temp = 295.2108
	+PotEng = -3931.9816 E_bond = 2.0283 E_angle = 1.3787
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.1215
	+E_coul = 27086.4407 E_long = -31735.9508 Press = -231.6832
	+Volume = 10866.9458
	+SHAKE stats (type/ave/delta) on step 1715000
	+ 2 0.956937 4.87183e-06
	+ 2 104.52 0.000428602
	+---------------- Step 1715000 ----- CPU = 16366.6964 (sec) ----------------
	+TotEng = -3251.0116 KinEng = 665.9908 Temp = 308.5996
	+PotEng = -3917.0023 E_bond = 0.4554 E_angle = 1.4649
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0604
	+E_coul = 27096.4490 E_long = -31737.4320 Press = -39.0768
	+Volume = 10984.6306
	+SHAKE stats (type/ave/delta) on step 1720000
	+ 2 0.957007 5.33972e-06
	+ 2 104.52 0.00047366
	+---------------- Step 1720000 ----- CPU = 16413.9824 (sec) ----------------
	+TotEng = -3328.9486 KinEng = 655.4154 Temp = 303.6993
	+PotEng = -3984.3640 E_bond = 0.4776 E_angle = 0.2960
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6093
	+E_coul = 27032.0240 E_long = -31739.7710 Press = -562.8203
	+Volume = 10896.1122
	+SHAKE stats (type/ave/delta) on step 1725000
	+ 2 0.957016 8.51658e-06
	+ 2 104.52 0.000542227
	+---------------- Step 1725000 ----- CPU = 16462.1796 (sec) ----------------
	+TotEng = -3249.0950 KinEng = 647.1339 Temp = 299.8619
	+PotEng = -3896.2289 E_bond = 1.1878 E_angle = 0.4523
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3706
	+E_coul = 27125.9050 E_long = -31739.1446 Press = -175.0795
	+Volume = 10980.7116
	+SHAKE stats (type/ave/delta) on step 1730000
	+ 2 0.956961 9.1399e-06
	+ 2 104.52 0.000670912
	+---------------- Step 1730000 ----- CPU = 16510.4095 (sec) ----------------
	+TotEng = -3333.1816 KinEng = 637.4127 Temp = 295.3574
	+PotEng = -3970.5943 E_bond = 0.7201 E_angle = 0.8543
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6603
	+E_coul = 27006.9373 E_long = -31736.7662 Press = 53.2362
	+Volume = 10966.1398
	+SHAKE stats (type/ave/delta) on step 1735000
	+ 2 0.956999 5.62492e-06
	+ 2 104.52 0.000444988
	+---------------- Step 1735000 ----- CPU = 16559.9227 (sec) ----------------
	+TotEng = -3248.0887 KinEng = 657.8599 Temp = 304.8320
	+PotEng = -3905.9486 E_bond = 0.5788 E_angle = 0.5189
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.1426
	+E_coul = 27152.1055 E_long = -31737.2943 Press = -861.7507
	+Volume = 10932.0429
	+SHAKE stats (type/ave/delta) on step 1740000
	+ 2 0.957037 4.84127e-06
	+ 2 104.52 0.000442592
	+---------------- Step 1740000 ----- CPU = 16608.6604 (sec) ----------------
	+TotEng = -3253.3672 KinEng = 641.5434 Temp = 297.2715
	+PotEng = -3894.9106 E_bond = 1.0345 E_angle = 1.7651
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9616
	+E_coul = 27150.1108 E_long = -31738.7826 Press = -393.8146
	+Volume = 10862.4407
	+SHAKE stats (type/ave/delta) on step 1745000
	+ 2 0.957005 8.92616e-06
	+ 2 104.52 0.000900265
	+---------------- Step 1745000 ----- CPU = 16656.6113 (sec) ----------------
	+TotEng = -3324.9191 KinEng = 614.7187 Temp = 284.8417
	+PotEng = -3939.6378 E_bond = 1.1104 E_angle = 2.3925
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2753
	+E_coul = 27035.6964 E_long = -31738.1124 Press = 580.1652
	+Volume = 10782.4719
	+SHAKE stats (type/ave/delta) on step 1750000
	+ 2 0.957009 4.48207e-06
	+ 2 104.52 0.0004101
	+---------------- Step 1750000 ----- CPU = 16704.8561 (sec) ----------------
	+TotEng = -3294.3613 KinEng = 638.4990 Temp = 295.8608
	+PotEng = -3932.8603 E_bond = 1.1601 E_angle = 4.2040
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9824
	+E_coul = 27067.3863 E_long = -31734.5931 Press = -258.8826
	+Volume = 11101.7524
	+SHAKE stats (type/ave/delta) on step 1755000
	+ 2 0.957061 8.15186e-06
	+ 2 104.52 0.000655715
	+---------------- Step 1755000 ----- CPU = 16750.4031 (sec) ----------------
	+TotEng = -3208.6172 KinEng = 652.1765 Temp = 302.1985
	+PotEng = -3860.7937 E_bond = 0.9047 E_angle = 2.0702
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.7521
	+E_coul = 27182.9687 E_long = -31735.4894 Press = -603.7459
	+Volume = 11131.7482
	+SHAKE stats (type/ave/delta) on step 1760000
	+ 2 0.957042 5.52322e-06
	+ 2 104.52 0.000393878
	+---------------- Step 1760000 ----- CPU = 16797.0703 (sec) ----------------
	+TotEng = -3330.8147 KinEng = 623.4775 Temp = 288.9003
	+PotEng = -3954.2922 E_bond = 0.6344 E_angle = 2.2195
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7195
	+E_coul = 27020.4823 E_long = -31735.3478 Press = 858.5604
	+Volume = 10648.2618
	+SHAKE stats (type/ave/delta) on step 1765000
	+ 2 0.957008 5.88549e-06
	+ 2 104.52 0.000577457
	+---------------- Step 1765000 ----- CPU = 16843.1211 (sec) ----------------
	+TotEng = -3297.7730 KinEng = 641.7639 Temp = 297.3736
	+PotEng = -3939.5369 E_bond = 1.3918 E_angle = 2.3098
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.0247
	+E_coul = 26969.8353 E_long = -31734.0985 Press = 1300.5244
	+Volume = 11139.9642
	+SHAKE stats (type/ave/delta) on step 1770000
	+ 2 0.956997 5.63067e-06
	+ 2 104.52 0.000516422
	+---------------- Step 1770000 ----- CPU = 16887.3766 (sec) ----------------
	+TotEng = -3306.2721 KinEng = 632.7746 Temp = 293.2082
	+PotEng = -3939.0466 E_bond = 0.7999 E_angle = 0.4666
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.9591
	+E_coul = 27103.5901 E_long = -31737.8624 Press = -934.4849
	+Volume = 11229.0782
	+SHAKE stats (type/ave/delta) on step 1775000
	+ 2 0.957008 1.30721e-05
	+ 2 104.52 0.000728545
	+---------------- Step 1775000 ----- CPU = 16930.8307 (sec) ----------------
	+TotEng = -3299.7738 KinEng = 652.9927 Temp = 302.5767
	+PotEng = -3952.7665 E_bond = 1.1442 E_angle = 1.0585
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5996
	+E_coul = 27034.2469 E_long = -31737.8157 Press = 155.4287
	+Volume = 10940.9096
	+SHAKE stats (type/ave/delta) on step 1780000
	+ 2 0.957052 5.12079e-06
	+ 2 104.52 0.000489961
	+---------------- Step 1780000 ----- CPU = 16977.2833 (sec) ----------------
	+TotEng = -3334.0401 KinEng = 629.0783 Temp = 291.4955
	+PotEng = -3963.1184 E_bond = 1.0971 E_angle = 0.7422
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8777
	+E_coul = 26993.9302 E_long = -31739.7657 Press = 627.0998
	+Volume = 11065.5922
	+SHAKE stats (type/ave/delta) on step 1785000
	+ 2 0.95703 1.01247e-05
	+ 2 104.52 0.00110197
	+---------------- Step 1785000 ----- CPU = 17024.2079 (sec) ----------------
	+TotEng = -3268.2687 KinEng = 648.4335 Temp = 300.4641
	+PotEng = -3916.7023 E_bond = 0.8788 E_angle = 0.4020
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.1145
	+E_coul = 27128.3985 E_long = -31736.4961 Press = -602.2326
	+Volume = 11026.5487
	+SHAKE stats (type/ave/delta) on step 1790000
	+ 2 0.956999 1.71471e-05
	+ 2 104.52 0.00134014
	+---------------- Step 1790000 ----- CPU = 17071.3150 (sec) ----------------
	+TotEng = -3271.9441 KinEng = 649.4105 Temp = 300.9168
	+PotEng = -3921.3546 E_bond = 0.6489 E_angle = 0.6422
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5250
	+E_coul = 27066.0299 E_long = -31736.2006 Press = 195.8166
	+Volume = 11015.5383
	+SHAKE stats (type/ave/delta) on step 1795000
	+ 2 0.956991 7.36077e-06
	+ 2 104.52 0.000858324
	+---------------- Step 1795000 ----- CPU = 17119.1112 (sec) ----------------
	+TotEng = -3276.5782 KinEng = 642.8745 Temp = 297.8882
	+PotEng = -3919.4527 E_bond = 0.7846 E_angle = 1.2278
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.0250
	+E_coul = 27126.7365 E_long = -31736.2267 Press = -419.9070
	+Volume = 10814.9297
	+SHAKE stats (type/ave/delta) on step 1800000
	+ 2 0.957013 7.83633e-06
	+ 2 104.52 0.000615347
	+---------------- Step 1800000 ----- CPU = 17165.8301 (sec) ----------------
	+TotEng = -3294.1251 KinEng = 641.5546 Temp = 297.2766
	+PotEng = -3935.6797 E_bond = 1.2994 E_angle = 0.9763
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8829
	+E_coul = 27056.5657 E_long = -31736.4040 Press = 273.2838
	+Volume = 10915.7875
	+SHAKE stats (type/ave/delta) on step 1805000
	+ 2 0.957078 1.73766e-05
	+ 2 104.52 0.00142302
	+---------------- Step 1805000 ----- CPU = 17213.0602 (sec) ----------------
	+TotEng = -3245.4740 KinEng = 672.8447 Temp = 311.7755
	+PotEng = -3918.3187 E_bond = 1.1446 E_angle = 1.2507
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0414
	+E_coul = 27084.5350 E_long = -31736.2904 Press = -0.5234
	+Volume = 11053.9931
	+SHAKE stats (type/ave/delta) on step 1810000
	+ 2 0.957023 4.81195e-06
	+ 2 104.52 0.000448163
	+---------------- Step 1810000 ----- CPU = 17259.8958 (sec) ----------------
	+TotEng = -3293.3350 KinEng = 675.9787 Temp = 313.2277
	+PotEng = -3969.3137 E_bond = 1.6329 E_angle = 1.8763
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2795
	+E_coul = 27046.7499 E_long = -31736.8523 Press = -141.9181
	+Volume = 10760.1549
	+SHAKE stats (type/ave/delta) on step 1815000
	+ 2 0.956948 9.02247e-06
	+ 2 104.52 0.000863961
	+---------------- Step 1815000 ----- CPU = 17306.5099 (sec) ----------------
	+TotEng = -3333.7414 KinEng = 637.1420 Temp = 295.2319
	+PotEng = -3970.8834 E_bond = 0.3092 E_angle = 4.6374
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7623
	+E_coul = 27075.2320 E_long = -31736.8242 Press = -1317.7367
	+Volume = 10840.0922
	+SHAKE stats (type/ave/delta) on step 1820000
	+ 2 0.95696 7.16269e-06
	+ 2 104.52 0.000788439
	+---------------- Step 1820000 ----- CPU = 17353.5675 (sec) ----------------
	+TotEng = -3336.9215 KinEng = 644.9584 Temp = 298.8538
	+PotEng = -3981.8799 E_bond = 2.6366 E_angle = 1.1463
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5328
	+E_coul = 27004.2849 E_long = -31738.4805 Press = 308.2947
	+Volume = 10815.3377
	+SHAKE stats (type/ave/delta) on step 1825000
	+ 2 0.957 5.48962e-06
	+ 2 104.52 0.000404879
	+---------------- Step 1825000 ----- CPU = 17402.3460 (sec) ----------------
	+TotEng = -3303.5278 KinEng = 628.0178 Temp = 291.0041
	+PotEng = -3931.5456 E_bond = 0.9585 E_angle = 4.0375
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3253
	+E_coul = 27083.1149 E_long = -31738.9818 Press = -428.7272
	+Volume = 10895.7381
	+SHAKE stats (type/ave/delta) on step 1830000
	+ 2 0.957009 7.99228e-06
	+ 2 104.52 0.000503309
	+---------------- Step 1830000 ----- CPU = 17450.7504 (sec) ----------------
	+TotEng = -3287.1961 KinEng = 633.5809 Temp = 293.5818
	+PotEng = -3920.7770 E_bond = 1.5339 E_angle = 3.4434
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.2019
	+E_coul = 27156.7959 E_long = -31734.7521 Press = -1475.7429
	+Volume = 10849.9248
	+SHAKE stats (type/ave/delta) on step 1835000
	+ 2 0.957042 5.88317e-06
	+ 2 104.52 0.000508966
	+---------------- Step 1835000 ----- CPU = 17498.9376 (sec) ----------------
	+TotEng = -3274.4192 KinEng = 691.1193 Temp = 320.2434
	+PotEng = -3965.5385 E_bond = 0.9019 E_angle = 1.6179
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0811
	+E_coul = 26999.7360 E_long = -31737.8753 Press = 438.2655
	+Volume = 11020.3809
	+SHAKE stats (type/ave/delta) on step 1840000
	+ 2 0.956974 8.643e-06
	+ 2 104.52 0.000531554
	+---------------- Step 1840000 ----- CPU = 17546.5030 (sec) ----------------
	+TotEng = -3307.5453 KinEng = 635.9209 Temp = 294.6661
	+PotEng = -3943.4662 E_bond = 2.4841 E_angle = 2.2271
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6697
	+E_coul = 27030.2576 E_long = -31737.1047 Press = 612.1552
	+Volume = 10833.4780
	+SHAKE stats (type/ave/delta) on step 1845000
	+ 2 0.956948 5.17103e-06
	+ 2 104.52 0.000408615
	+---------------- Step 1845000 ----- CPU = 17594.6604 (sec) ----------------
	+TotEng = -3246.3617 KinEng = 653.7057 Temp = 302.9071
	+PotEng = -3900.0675 E_bond = 1.4313 E_angle = 4.5167
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 656.7115
	+E_coul = 27175.9251 E_long = -31738.6520 Press = -1427.1110
	+Volume = 11135.8353
	+SHAKE stats (type/ave/delta) on step 1850000
	+ 2 0.956963 1.0239e-05
	+ 2 104.52 0.000685449
	+---------------- Step 1850000 ----- CPU = 17642.7636 (sec) ----------------
	+TotEng = -3329.8404 KinEng = 655.6435 Temp = 303.8050
	+PotEng = -3985.4839 E_bond = 1.8494 E_angle = 1.3418
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.5444
	+E_coul = 26967.7191 E_long = -31737.9386 Press = 417.1159
	+Volume = 11085.6671
	+SHAKE stats (type/ave/delta) on step 1855000
	+ 2 0.956979 1.42221e-05
	+ 2 104.52 0.000948358
	+---------------- Step 1855000 ----- CPU = 17690.7763 (sec) ----------------
	+TotEng = -3323.2342 KinEng = 650.9825 Temp = 301.6452
	+PotEng = -3974.2167 E_bond = 3.3286 E_angle = 0.6137
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.1923
	+E_coul = 26994.2040 E_long = -31734.5553 Press = -257.3238
	+Volume = 11211.6839
	+SHAKE stats (type/ave/delta) on step 1860000
	+ 2 0.957029 6.68623e-06
	+ 2 104.52 0.000456937
	+---------------- Step 1860000 ----- CPU = 17739.9150 (sec) ----------------
	+TotEng = -3303.9390 KinEng = 664.4305 Temp = 307.8766
	+PotEng = -3968.3695 E_bond = 0.7278 E_angle = 0.8487
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6166
	+E_coul = 26988.0245 E_long = -31735.5870 Press = 499.6088
	+Volume = 11056.7880
	+SHAKE stats (type/ave/delta) on step 1865000
	+ 2 0.95699 5.25444e-06
	+ 2 104.52 0.000516341
	+---------------- Step 1865000 ----- CPU = 17788.0477 (sec) ----------------
	+TotEng = -3257.5787 KinEng = 660.1926 Temp = 305.9129
	+PotEng = -3917.7713 E_bond = 1.5893 E_angle = 0.3071
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1260
	+E_coul = 27080.4087 E_long = -31735.2024 Press = 205.0816
	+Volume = 11068.0230
	+SHAKE stats (type/ave/delta) on step 1870000
	+ 2 0.956993 4.42897e-06
	+ 2 104.52 0.000432226
	+---------------- Step 1870000 ----- CPU = 17836.2293 (sec) ----------------
	+TotEng = -3316.5068 KinEng = 653.2475 Temp = 302.6947
	+PotEng = -3969.7543 E_bond = 1.7120 E_angle = 2.6960
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8528
	+E_coul = 27012.0650 E_long = -31737.0800 Press = 219.9920
	+Volume = 10874.1728
	+SHAKE stats (type/ave/delta) on step 1875000
	+ 2 0.957034 7.57984e-06
	+ 2 104.52 0.000579246
	+---------------- Step 1875000 ----- CPU = 17883.9462 (sec) ----------------
	+TotEng = -3300.7782 KinEng = 641.9893 Temp = 297.4780
	+PotEng = -3942.7674 E_bond = 1.0898 E_angle = 1.1916
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4294
	+E_coul = 27040.2929 E_long = -31736.7712 Press = -13.7910
	+Volume = 11058.9377
	+SHAKE stats (type/ave/delta) on step 1880000
	+ 2 0.956947 8.79465e-06
	+ 2 104.52 0.000800969
	+---------------- Step 1880000 ----- CPU = 17928.8938 (sec) ----------------
	+TotEng = -3327.7515 KinEng = 649.2890 Temp = 300.8605
	+PotEng = -3977.0405 E_bond = 1.1565 E_angle = 2.2769
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.8438
	+E_coul = 26956.7691 E_long = -31739.0868 Press = 1282.5198
	+Volume = 10784.6532
	+SHAKE stats (type/ave/delta) on step 1885000
	+ 2 0.957029 5.58641e-06
	+ 2 104.52 0.000488078
	+---------------- Step 1885000 ----- CPU = 17974.6844 (sec) ----------------
	+TotEng = -3350.8283 KinEng = 603.3595 Temp = 279.5782
	+PotEng = -3954.1878 E_bond = 1.9558 E_angle = 2.2053
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.3332
	+E_coul = 27032.1533 E_long = -31737.8354 Press = 38.9917
	+Volume = 10809.1722
	+SHAKE stats (type/ave/delta) on step 1890000
	+ 2 0.95698 5.78715e-06
	+ 2 104.52 0.000497769
	+---------------- Step 1890000 ----- CPU = 18021.1274 (sec) ----------------
	+TotEng = -3295.4616 KinEng = 666.9202 Temp = 309.0303
	+PotEng = -3962.3819 E_bond = 1.9518 E_angle = 1.5052
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.7196
	+E_coul = 26968.5778 E_long = -31737.1363 Press = 1234.1435
	+Volume = 10908.3814
	+SHAKE stats (type/ave/delta) on step 1895000
	+ 2 0.956997 1.08629e-05
	+ 2 104.52 0.000810739
	+---------------- Step 1895000 ----- CPU = 18065.5895 (sec) ----------------
	+TotEng = -3330.7965 KinEng = 612.1902 Temp = 283.6700
	+PotEng = -3942.9867 E_bond = 0.8763 E_angle = 1.4053
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6997
	+E_coul = 27086.5161 E_long = -31737.4842 Press = -298.1072
	+Volume = 10783.9115
	+SHAKE stats (type/ave/delta) on step 1900000
	+ 2 0.956963 4.97044e-06
	+ 2 104.52 0.000485627
	+---------------- Step 1900000 ----- CPU = 18110.7668 (sec) ----------------
	+TotEng = -3307.9336 KinEng = 651.4661 Temp = 301.8693
	+PotEng = -3959.3996 E_bond = 0.5939 E_angle = 0.5695
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8999
	+E_coul = 27013.6812 E_long = -31740.1443 Press = 676.9874
	+Volume = 10889.1152
	+SHAKE stats (type/ave/delta) on step 1905000
	+ 2 0.957027 1.29693e-05
	+ 2 104.52 0.00113969
	+---------------- Step 1905000 ----- CPU = 18158.5080 (sec) ----------------
	+TotEng = -3311.4547 KinEng = 620.7947 Temp = 287.6571
	+PotEng = -3932.2494 E_bond = 0.2361 E_angle = 1.6242
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.8819
	+E_coul = 27104.2986 E_long = -31736.2902 Press = -391.0350
	+Volume = 10739.4901
	+SHAKE stats (type/ave/delta) on step 1910000
	+ 2 0.95706 8.61314e-06
	+ 2 104.52 0.000527818
	+---------------- Step 1910000 ----- CPU = 18206.9930 (sec) ----------------
	+TotEng = -3347.6901 KinEng = 612.9644 Temp = 284.0288
	+PotEng = -3960.6545 E_bond = 2.6058 E_angle = 0.9025
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.8038
	+E_coul = 27104.2252 E_long = -31736.1918 Press = -1642.2574
	+Volume = 10947.7446
	+SHAKE stats (type/ave/delta) on step 1915000
	+ 2 0.957011 5.38254e-06
	+ 2 104.52 0.000493962
	+---------------- Step 1915000 ----- CPU = 18255.9825 (sec) ----------------
	+TotEng = -3339.9438 KinEng = 635.4252 Temp = 294.4365
	+PotEng = -3975.3691 E_bond = 2.8409 E_angle = 2.4007
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.3271
	+E_coul = 26951.5830 E_long = -31737.5208 Press = 546.7694
	+Volume = 11046.2342
	+SHAKE stats (type/ave/delta) on step 1920000
	+ 2 0.957003 6.73837e-06
	+ 2 104.52 0.000487341
	+---------------- Step 1920000 ----- CPU = 18304.9727 (sec) ----------------
	+TotEng = -3269.4937 KinEng = 658.2411 Temp = 305.0086
	+PotEng = -3927.7347 E_bond = 1.9845 E_angle = 2.4380
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.2565
	+E_coul = 27055.0969 E_long = -31735.5106 Press = 728.5068
	+Volume = 10832.7312
	+SHAKE stats (type/ave/delta) on step 1925000
	+ 2 0.956978 6.68442e-06
	+ 2 104.52 0.000657959
	+---------------- Step 1925000 ----- CPU = 18352.7388 (sec) ----------------
	+TotEng = -3329.8488 KinEng = 621.4757 Temp = 287.9727
	+PotEng = -3951.3245 E_bond = 0.5595 E_angle = 1.6438
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6665
	+E_coul = 27058.9863 E_long = -31737.1805 Press = -530.2923
	+Volume = 11063.1986
	+SHAKE stats (type/ave/delta) on step 1930000
	+ 2 0.957011 4.84113e-06
	+ 2 104.52 0.000477614
	+---------------- Step 1930000 ----- CPU = 18399.4244 (sec) ----------------
	+TotEng = -3371.5053 KinEng = 650.9721 Temp = 301.6404
	+PotEng = -4022.4774 E_bond = 0.6302 E_angle = 2.2228
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0510
	+E_coul = 26930.3554 E_long = -31735.7369 Press = -17.6381
	+Volume = 11040.9196
	+SHAKE stats (type/ave/delta) on step 1935000
	+ 2 0.95703 7.28535e-06
	+ 2 104.52 0.000573541
	+---------------- Step 1935000 ----- CPU = 18447.3285 (sec) ----------------
	+TotEng = -3241.2551 KinEng = 666.0673 Temp = 308.6350
	+PotEng = -3907.3224 E_bond = 2.7455 E_angle = 2.2689
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 656.8306
	+E_coul = 27168.4006 E_long = -31737.5681 Press = -1188.2598
	+Volume = 11030.5777
	+SHAKE stats (type/ave/delta) on step 1940000
	+ 2 0.957051 7.82625e-06
	+ 2 104.52 0.000507891
	+---------------- Step 1940000 ----- CPU = 18496.0545 (sec) ----------------
	+TotEng = -3325.7232 KinEng = 623.0256 Temp = 288.6908
	+PotEng = -3948.7488 E_bond = 0.6834 E_angle = 1.2674
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6518
	+E_coul = 27069.1768 E_long = -31738.5282 Press = -530.7905
	+Volume = 11051.2344
	+SHAKE stats (type/ave/delta) on step 1945000
	+ 2 0.957041 7.47425e-06
	+ 2 104.52 0.000414658
	+---------------- Step 1945000 ----- CPU = 18543.9420 (sec) ----------------
	+TotEng = -3327.9664 KinEng = 616.9613 Temp = 285.8808
	+PotEng = -3944.9277 E_bond = 0.9088 E_angle = 0.5895
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.0182
	+E_coul = 27055.8648 E_long = -31736.3090 Press = 604.8628
	+Volume = 10616.5594
	+SHAKE stats (type/ave/delta) on step 1950000
	+ 2 0.956999 7.69569e-06
	+ 2 104.52 0.000579507
	+---------------- Step 1950000 ----- CPU = 18591.8830 (sec) ----------------
	+TotEng = -3320.3166 KinEng = 657.1211 Temp = 304.4897
	+PotEng = -3977.4377 E_bond = 0.2219 E_angle = 2.9230
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5904
	+E_coul = 26997.4777 E_long = -31737.6507 Press = -54.7152
	+Volume = 11049.6384
	+SHAKE stats (type/ave/delta) on step 1955000
	+ 2 0.956976 1.216e-05
	+ 2 104.52 0.00153349
	+---------------- Step 1955000 ----- CPU = 18639.9106 (sec) ----------------
	+TotEng = -3264.6311 KinEng = 675.7439 Temp = 313.1189
	+PotEng = -3940.3751 E_bond = 2.0334 E_angle = 3.0291
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.2091
	+E_coul = 27031.6567 E_long = -31734.3033 Press = 764.6312
	+Volume = 10851.9400
	+SHAKE stats (type/ave/delta) on step 1960000
	+ 2 0.95699 8.48691e-06
	+ 2 104.52 0.00061512
	+---------------- Step 1960000 ----- CPU = 18687.9245 (sec) ----------------
	+TotEng = -3308.5195 KinEng = 631.8878 Temp = 292.7973
	+PotEng = -3940.4073 E_bond = 3.5486 E_angle = 1.6922
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3123
	+E_coul = 27055.0216 E_long = -31735.9821 Press = -283.2373
	+Volume = 10947.6073
	+SHAKE stats (type/ave/delta) on step 1965000
	+ 2 0.956978 6.27681e-06
	+ 2 104.52 0.000480132
	+---------------- Step 1965000 ----- CPU = 18735.5859 (sec) ----------------
	+TotEng = -3268.1285 KinEng = 663.9854 Temp = 307.6704
	+PotEng = -3932.1140 E_bond = 1.6907 E_angle = 1.1645
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.1699
	+E_coul = 27022.3486 E_long = -31738.4876 Press = 1009.0134
	+Volume = 11057.8622
	+SHAKE stats (type/ave/delta) on step 1970000
	+ 2 0.956956 5.40465e-06
	+ 2 104.52 0.000462651
	+---------------- Step 1970000 ----- CPU = 18784.1087 (sec) ----------------
	+TotEng = -3338.3301 KinEng = 634.6335 Temp = 294.0696
	+PotEng = -3972.9636 E_bond = 0.4771 E_angle = 1.9628
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7876
	+E_coul = 26979.6877 E_long = -31736.8788 Press = 485.1180
	+Volume = 11037.6740
	+SHAKE stats (type/ave/delta) on step 1975000
	+ 2 0.956982 7.50841e-06
	+ 2 104.52 0.000512176
	+---------------- Step 1975000 ----- CPU = 18831.7384 (sec) ----------------
	+TotEng = -3341.9239 KinEng = 633.8873 Temp = 293.7238
	+PotEng = -3975.8111 E_bond = 1.3391 E_angle = 1.6183
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0370
	+E_coul = 27015.0547 E_long = -31736.8602 Press = -513.8174
	+Volume = 11185.9876
	+SHAKE stats (type/ave/delta) on step 1980000
	+ 2 0.956966 5.44033e-06
	+ 2 104.52 0.000572872
	+---------------- Step 1980000 ----- CPU = 18880.1463 (sec) ----------------
	+TotEng = -3237.5420 KinEng = 671.5949 Temp = 311.1964
	+PotEng = -3909.1369 E_bond = 0.6658 E_angle = 1.8762
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3851
	+E_coul = 27104.5916 E_long = -31735.6555 Press = -332.6153
	+Volume = 10948.0469
	+SHAKE stats (type/ave/delta) on step 1985000
	+ 2 0.957027 6.15912e-06
	+ 2 104.52 0.000853542
	+---------------- Step 1985000 ----- CPU = 18929.4453 (sec) ----------------
	+TotEng = -3286.1743 KinEng = 641.4920 Temp = 297.2476
	+PotEng = -3927.6663 E_bond = 0.4656 E_angle = 3.8239
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7371
	+E_coul = 27066.3519 E_long = -31734.0448 Press = -140.7352
	+Volume = 11078.3293
	+SHAKE stats (type/ave/delta) on step 1990000
	+ 2 0.957034 6.57687e-06
	+ 2 104.52 0.000489643
	+---------------- Step 1990000 ----- CPU = 18977.3309 (sec) ----------------
	+TotEng = -3317.0576 KinEng = 657.8739 Temp = 304.8385
	+PotEng = -3974.9316 E_bond = 1.1331 E_angle = 1.3301
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9295
	+E_coul = 27001.5772 E_long = -31737.9014 Press = 91.4296
	+Volume = 11088.3398
	+SHAKE stats (type/ave/delta) on step 1995000
	+ 2 0.95701 4.7425e-06
	+ 2 104.52 0.000433122
	+---------------- Step 1995000 ----- CPU = 19024.1304 (sec) ----------------
	+TotEng = -3309.0458 KinEng = 648.9564 Temp = 300.7064
	+PotEng = -3958.0022 E_bond = 0.7988 E_angle = 1.5072
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4452
	+E_coul = 26985.5850 E_long = -31738.3385 Press = 992.1787
	+Volume = 11022.3168
	+SHAKE stats (type/ave/delta) on step 2000000
	+ 2 0.957033 1.14314e-05
	+ 2 104.52 0.00119721
	+---------------- Step 2000000 ----- CPU = 19073.1388 (sec) ----------------
	+TotEng = -3338.8039 KinEng = 651.6728 Temp = 301.9651
	+PotEng = -3990.4767 E_bond = 0.1786 E_angle = 2.6130
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5196
	+E_coul = 27031.4670 E_long = -31738.2549 Press = -826.9246
	+Volume = 10865.5761
	+SHAKE stats (type/ave/delta) on step 2005000
	+ 2 0.956986 9.92551e-06
	+ 2 104.52 0.000898676
	+---------------- Step 2005000 ----- CPU = 19119.0893 (sec) ----------------
	+TotEng = -3276.5089 KinEng = 663.3352 Temp = 307.3691
	+PotEng = -3939.8441 E_bond = 0.6140 E_angle = 1.5074
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.1739
	+E_coul = 26992.3377 E_long = -31738.4772 Press = 1236.5333
	+Volume = 11126.2839
	+SHAKE stats (type/ave/delta) on step 2010000
	+ 2 0.956981 5.60134e-06
	+ 2 104.52 0.000505603
	+---------------- Step 2010000 ----- CPU = 19165.1649 (sec) ----------------
	+TotEng = -3275.8646 KinEng = 649.1820 Temp = 300.8109
	+PotEng = -3925.0466 E_bond = 0.5735 E_angle = 1.5014
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.1899
	+E_coul = 27042.9860 E_long = -31739.2974 Press = 948.7912
	+Volume = 10880.4769
	+SHAKE stats (type/ave/delta) on step 2015000
	+ 2 0.956975 8.4519e-06
	+ 2 104.52 0.000597865
	+---------------- Step 2015000 ----- CPU = 19211.2591 (sec) ----------------
	+TotEng = -3376.4282 KinEng = 606.9883 Temp = 281.2597
	+PotEng = -3983.4166 E_bond = 0.2913 E_angle = 1.5534
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.6653
	+E_coul = 26971.5780 E_long = -31737.5046 Press = 279.2555
	+Volume = 11072.4414
	+SHAKE stats (type/ave/delta) on step 2020000
	+ 2 0.957002 4.63307e-06
	+ 2 104.52 0.000452049
	+---------------- Step 2020000 ----- CPU = 19258.4315 (sec) ----------------
	+TotEng = -3320.2395 KinEng = 639.3293 Temp = 296.2455
	+PotEng = -3959.5688 E_bond = 0.8911 E_angle = 1.5694
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9325
	+E_coul = 27042.6631 E_long = -31738.6250 Press = -235.2539
	+Volume = 10950.7492
	+SHAKE stats (type/ave/delta) on step 2025000
	+ 2 0.956987 1.35275e-05
	+ 2 104.52 0.0011688
	+---------------- Step 2025000 ----- CPU = 19305.2265 (sec) ----------------
	+TotEng = -3277.1020 KinEng = 634.0404 Temp = 293.7948
	+PotEng = -3911.1424 E_bond = 2.2569 E_angle = 1.4463
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9536
	+E_coul = 27080.0650 E_long = -31739.8642 Press = 1116.5121
	+Volume = 10807.1391
	+SHAKE stats (type/ave/delta) on step 2030000
	+ 2 0.956976 5.22908e-06
	+ 2 104.52 0.000378366
	+---------------- Step 2030000 ----- CPU = 19353.9682 (sec) ----------------
	+TotEng = -3333.0836 KinEng = 654.2407 Temp = 303.1550
	+PotEng = -3987.3243 E_bond = 1.1288 E_angle = 1.2261
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9868
	+E_coul = 26998.5037 E_long = -31734.1696 Press = -624.6502
	+Volume = 11164.3265
	+SHAKE stats (type/ave/delta) on step 2035000
	+ 2 0.956996 7.66432e-06
	+ 2 104.52 0.00050343
	+---------------- Step 2035000 ----- CPU = 19402.5992 (sec) ----------------
	+TotEng = -3297.8287 KinEng = 641.4121 Temp = 297.2106
	+PotEng = -3939.2408 E_bond = 1.2095 E_angle = 1.3809
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7264
	+E_coul = 26998.5150 E_long = -31737.0726 Press = 1245.8494
	+Volume = 10992.9062
	+SHAKE stats (type/ave/delta) on step 2040000
	+ 2 0.956994 6.35607e-06
	+ 2 104.52 0.000570012
	+---------------- Step 2040000 ----- CPU = 19451.0663 (sec) ----------------
	+TotEng = -3233.6381 KinEng = 699.5078 Temp = 324.1303
	+PotEng = -3933.1459 E_bond = 1.3633 E_angle = 1.3288
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3490
	+E_coul = 27071.2297 E_long = -31736.4167 Press = 344.2476
	+Volume = 10953.3475
	+SHAKE stats (type/ave/delta) on step 2045000
	+ 2 0.957025 5.74219e-06
	+ 2 104.52 0.000416179
	+---------------- Step 2045000 ----- CPU = 19500.0833 (sec) ----------------
	+TotEng = -3272.4951 KinEng = 645.4685 Temp = 299.0902
	+PotEng = -3917.9637 E_bond = 0.3431 E_angle = 1.7647
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.9749
	+E_coul = 27111.1138 E_long = -31738.1602 Press = -540.5494
	+Volume = 10932.3781
	+SHAKE stats (type/ave/delta) on step 2050000
	+ 2 0.956999 5.70922e-06
	+ 2 104.52 0.000407692
	+---------------- Step 2050000 ----- CPU = 19548.1724 (sec) ----------------
	+TotEng = -3271.4469 KinEng = 636.2323 Temp = 294.8104
	+PotEng = -3907.6792 E_bond = 0.7360 E_angle = 1.4134
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.2741
	+E_coul = 27116.8138 E_long = -31737.9165 Press = -465.1142
	+Volume = 11258.9620
	+SHAKE stats (type/ave/delta) on step 2055000
	+ 2 0.956979 6.82178e-06
	+ 2 104.52 0.000508389
	+---------------- Step 2055000 ----- CPU = 19596.9648 (sec) ----------------
	+TotEng = -3233.6244 KinEng = 681.6684 Temp = 315.8641
	+PotEng = -3915.2928 E_bond = 1.6679 E_angle = 2.0495
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.1845
	+E_coul = 27141.1656 E_long = -31737.3603 Press = -214.2213
	+Volume = 10668.4942
	+SHAKE stats (type/ave/delta) on step 2060000
	+ 2 0.956982 1.04228e-05
	+ 2 104.52 0.000911313
	+---------------- Step 2060000 ----- CPU = 19645.2341 (sec) ----------------
	+TotEng = -3235.5520 KinEng = 686.6353 Temp = 318.1656
	+PotEng = -3922.1873 E_bond = 0.4376 E_angle = 0.4875
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1524
	+E_coul = 27086.1996 E_long = -31739.4643 Press = -162.3332
	+Volume = 11101.2497
	+SHAKE stats (type/ave/delta) on step 2065000
	+ 2 0.956948 5.17018e-06
	+ 2 104.52 0.00045293
	+---------------- Step 2065000 ----- CPU = 19693.3321 (sec) ----------------
	+TotEng = -3290.4359 KinEng = 663.6591 Temp = 307.5192
	+PotEng = -3954.0950 E_bond = 1.5997 E_angle = 0.8790
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5463
	+E_coul = 27028.5017 E_long = -31738.6219 Press = 154.5374
	+Volume = 11099.9248
	+SHAKE stats (type/ave/delta) on step 2070000
	+ 2 0.957011 5.38749e-06
	+ 2 104.52 0.000414238
	+---------------- Step 2070000 ----- CPU = 19740.5550 (sec) ----------------
	+TotEng = -3306.4723 KinEng = 663.2714 Temp = 307.3395
	+PotEng = -3969.7437 E_bond = 0.7878 E_angle = 0.9632
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5043
	+E_coul = 26991.1388 E_long = -31735.1378 Press = 432.9307
	+Volume = 11004.0755
	+SHAKE stats (type/ave/delta) on step 2075000
	+ 2 0.956973 4.94026e-06
	+ 2 104.52 0.00040874
	+---------------- Step 2075000 ----- CPU = 19788.4960 (sec) ----------------
	+TotEng = -3262.1671 KinEng = 609.1078 Temp = 282.2418
	+PotEng = -3871.2749 E_bond = 0.5834 E_angle = 2.2190
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.6084
	+E_coul = 27162.1590 E_long = -31732.8447 Press = -314.5225
	+Volume = 11030.6751
	+SHAKE stats (type/ave/delta) on step 2080000
	+ 2 0.956944 6.10331e-06
	+ 2 104.52 0.000514957
	+---------------- Step 2080000 ----- CPU = 19836.9537 (sec) ----------------
	+TotEng = -3272.7655 KinEng = 650.9092 Temp = 301.6113
	+PotEng = -3923.6747 E_bond = 0.0707 E_angle = 1.1610
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6955
	+E_coul = 27049.8265 E_long = -31738.4282 Press = 768.5741
	+Volume = 10927.7605
	+SHAKE stats (type/ave/delta) on step 2085000
	+ 2 0.957002 7.25198e-06
	+ 2 104.52 0.000529256
	+---------------- Step 2085000 ----- CPU = 19885.8409 (sec) ----------------
	+TotEng = -3281.1454 KinEng = 619.6945 Temp = 287.1473
	+PotEng = -3900.8399 E_bond = 1.1070 E_angle = 2.8000
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3546
	+E_coul = 27120.4206 E_long = -31737.5221 Press = -154.0545
	+Volume = 10972.7950
	+SHAKE stats (type/ave/delta) on step 2090000
	+ 2 0.956936 1.47767e-05
	+ 2 104.52 0.00108554
	+---------------- Step 2090000 ----- CPU = 19934.0495 (sec) ----------------
	+TotEng = -3302.0930 KinEng = 642.1813 Temp = 297.5670
	+PotEng = -3944.2743 E_bond = 0.6030 E_angle = 1.7903
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2160
	+E_coul = 27103.8954 E_long = -31740.7790 Press = -1119.0600
	+Volume = 11095.9380
	+SHAKE stats (type/ave/delta) on step 2095000
	+ 2 0.956959 6.96884e-06
	+ 2 104.52 0.000622127
	+---------------- Step 2095000 ----- CPU = 19980.3104 (sec) ----------------
	+TotEng = -3189.3338 KinEng = 654.9500 Temp = 303.4836
	+PotEng = -3844.2838 E_bond = 1.1135 E_angle = 1.7955
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.3118
	+E_coul = 27204.2093 E_long = -31736.7138 Press = -514.2800
	+Volume = 11083.8060
	+SHAKE stats (type/ave/delta) on step 2100000
	+ 2 0.956979 5.07322e-06
	+ 2 104.52 0.000615103
	+---------------- Step 2100000 ----- CPU = 20027.8549 (sec) ----------------
	+TotEng = -3287.5210 KinEng = 681.8768 Temp = 315.9607
	+PotEng = -3969.3979 E_bond = 0.2870 E_angle = 1.9300
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.5446
	+E_coul = 27043.6286 E_long = -31735.7880 Press = -413.3333
	+Volume = 11000.4286
	+SHAKE stats (type/ave/delta) on step 2105000
	+ 2 0.957026 9.04336e-06
	+ 2 104.52 0.000501992
	+---------------- Step 2105000 ----- CPU = 20074.5644 (sec) ----------------
	+TotEng = -3241.8813 KinEng = 667.2425 Temp = 309.1796
	+PotEng = -3909.1237 E_bond = 1.7366 E_angle = 2.5910
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8766
	+E_coul = 27065.5907 E_long = -31738.9187 Press = 867.0908
	+Volume = 10918.3228
	+SHAKE stats (type/ave/delta) on step 2110000
	+ 2 0.957028 1.98762e-05
	+ 2 104.52 0.00142427
	+---------------- Step 2110000 ----- CPU = 20124.0278 (sec) ----------------
	+TotEng = -3268.8078 KinEng = 665.5042 Temp = 308.3741
	+PotEng = -3934.3120 E_bond = 1.9327 E_angle = 1.2948
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7268
	+E_coul = 27044.2345 E_long = -31736.5008 Press = 567.4897
	+Volume = 10788.4492
	+SHAKE stats (type/ave/delta) on step 2115000
	+ 2 0.956982 7.21593e-06
	+ 2 104.52 0.000710691
	+---------------- Step 2115000 ----- CPU = 20173.0245 (sec) ----------------
	+TotEng = -3252.0067 KinEng = 667.7603 Temp = 309.4195
	+PotEng = -3919.7670 E_bond = 0.6100 E_angle = 2.0363
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.9924
	+E_coul = 27142.0436 E_long = -31735.4493 Press = -1040.2239
	+Volume = 11060.5154
	+SHAKE stats (type/ave/delta) on step 2120000
	+ 2 0.95702 6.05763e-06
	+ 2 104.52 0.000493375
	+---------------- Step 2120000 ----- CPU = 20221.3832 (sec) ----------------
	+TotEng = -3251.5119 KinEng = 676.6157 Temp = 313.5229
	+PotEng = -3928.1276 E_bond = 1.1879 E_angle = 1.1231
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6958
	+E_coul = 27038.4768 E_long = -31732.6113 Press = 458.1767
	+Volume = 11134.4462
	+SHAKE stats (type/ave/delta) on step 2125000
	+ 2 0.956966 8.13861e-06
	+ 2 104.52 0.000748499
	+---------------- Step 2125000 ----- CPU = 20269.9940 (sec) ----------------
	+TotEng = -3303.5851 KinEng = 677.2868 Temp = 313.8338
	+PotEng = -3980.8719 E_bond = 0.6385 E_angle = 2.2926
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4964
	+E_coul = 26964.0786 E_long = -31736.3780 Press = 611.6923
	+Volume = 11050.8254
	+SHAKE stats (type/ave/delta) on step 2130000
	+ 2 0.957029 1.2768e-05
	+ 2 104.52 0.00112209
	+---------------- Step 2130000 ----- CPU = 20315.7423 (sec) ----------------
	+TotEng = -3197.9831 KinEng = 698.1501 Temp = 323.5012
	+PotEng = -3896.1332 E_bond = 0.6354 E_angle = 2.4860
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5102
	+E_coul = 27089.3573 E_long = -31736.1221 Press = 556.0986
	+Volume = 11102.4422
	+SHAKE stats (type/ave/delta) on step 2135000
	+ 2 0.95696 6.05079e-06
	+ 2 104.52 0.000488414
	+---------------- Step 2135000 ----- CPU = 20361.8381 (sec) ----------------
	+TotEng = -3293.6827 KinEng = 621.1522 Temp = 287.8228
	+PotEng = -3914.8349 E_bond = 0.3172 E_angle = 1.4180
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2547
	+E_coul = 27049.0227 E_long = -31734.8476 Press = 1012.9126
	+Volume = 10813.5303
	+SHAKE stats (type/ave/delta) on step 2140000
	+ 2 0.956966 4.76881e-06
	+ 2 104.52 0.000432965
	+---------------- Step 2140000 ----- CPU = 20407.2655 (sec) ----------------
	+TotEng = -3290.0084 KinEng = 638.8968 Temp = 296.0451
	+PotEng = -3928.9052 E_bond = 0.9558 E_angle = 2.7360
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.2393
	+E_coul = 27091.8355 E_long = -31738.6717 Press = -176.5957
	+Volume = 10897.8525
	+SHAKE stats (type/ave/delta) on step 2145000
	+ 2 0.956928 5.35552e-06
	+ 2 104.52 0.00054203
	+---------------- Step 2145000 ----- CPU = 20452.1492 (sec) ----------------
	+TotEng = -3244.5867 KinEng = 644.1071 Temp = 298.4594
	+PotEng = -3888.6938 E_bond = 0.1297 E_angle = 0.7319
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.8811
	+E_coul = 27136.7942 E_long = -31735.2306 Press = -227.9857
	+Volume = 11092.2877
	+SHAKE stats (type/ave/delta) on step 2150000
	+ 2 0.956965 6.24372e-06
	+ 2 104.52 0.000486739
	+---------------- Step 2150000 ----- CPU = 20497.1540 (sec) ----------------
	+TotEng = -3289.9806 KinEng = 679.6605 Temp = 314.9337
	+PotEng = -3969.6411 E_bond = 0.7061 E_angle = 1.8213
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5626
	+E_coul = 27009.2020 E_long = -31735.9331 Press = 136.6924
	+Volume = 11115.4344
	+SHAKE stats (type/ave/delta) on step 2155000
	+ 2 0.957016 6.07932e-06
	+ 2 104.52 0.000429598
	+---------------- Step 2155000 ----- CPU = 20544.8138 (sec) ----------------
	+TotEng = -3272.6039 KinEng = 631.1520 Temp = 292.4564
	+PotEng = -3903.7559 E_bond = 0.4308 E_angle = 1.0178
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4066
	+E_coul = 27100.4068 E_long = -31734.0178 Press = 258.9165
	+Volume = 10905.5975
	+SHAKE stats (type/ave/delta) on step 2160000
	+ 2 0.956949 7.62147e-06
	+ 2 104.52 0.000504499
	+---------------- Step 2160000 ----- CPU = 20593.3348 (sec) ----------------
	+TotEng = -3286.1642 KinEng = 621.1290 Temp = 287.8120
	+PotEng = -3907.2932 E_bond = 1.2285 E_angle = 2.2815
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8650
	+E_coul = 27069.6932 E_long = -31736.3614 Press = 514.9692
	+Volume = 11099.8765
	+SHAKE stats (type/ave/delta) on step 2165000
	+ 2 0.957038 4.44542e-06
	+ 2 104.52 0.000412884
	+---------------- Step 2165000 ----- CPU = 20642.8155 (sec) ----------------
	+TotEng = -3266.2856 KinEng = 651.2900 Temp = 301.7877
	+PotEng = -3917.5756 E_bond = 0.0580 E_angle = 1.2364
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1624
	+E_coul = 27050.9956 E_long = -31734.0280 Press = 1142.3026
	+Volume = 10863.9628
	+SHAKE stats (type/ave/delta) on step 2170000
	+ 2 0.957054 5.22967e-06
	+ 2 104.52 0.000480017
	+---------------- Step 2170000 ----- CPU = 20691.6042 (sec) ----------------
	+TotEng = -3272.9273 KinEng = 675.8234 Temp = 313.1557
	+PotEng = -3948.7506 E_bond = 0.8222 E_angle = 2.5224
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3045
	+E_coul = 27065.0106 E_long = -31734.4103 Press = -399.8811
	+Volume = 11090.4381
	+SHAKE stats (type/ave/delta) on step 2175000
	+ 2 0.956982 4.94784e-06
	+ 2 104.52 0.000392245
	+---------------- Step 2175000 ----- CPU = 20739.3712 (sec) ----------------
	+TotEng = -3266.1540 KinEng = 637.6785 Temp = 295.4805
	+PotEng = -3903.8324 E_bond = 0.5856 E_angle = 1.0879
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.2844
	+E_coul = 27164.9715 E_long = -31737.7619 Press = -956.2105
	+Volume = 11002.4208
	+SHAKE stats (type/ave/delta) on step 2180000
	+ 2 0.956987 9.19998e-06
	+ 2 104.52 0.00079501
	+---------------- Step 2180000 ----- CPU = 20786.8514 (sec) ----------------
	+TotEng = -3317.9472 KinEng = 639.3141 Temp = 296.2384
	+PotEng = -3957.2613 E_bond = 0.6007 E_angle = 1.4514
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2271
	+E_coul = 27046.8431 E_long = -31739.3837 Press = -214.9931
	+Volume = 11034.7589
	+SHAKE stats (type/ave/delta) on step 2185000
	+ 2 0.957003 5.91898e-06
	+ 2 104.52 0.000498249
	+---------------- Step 2185000 ----- CPU = 20834.4185 (sec) ----------------
	+TotEng = -3327.0166 KinEng = 635.7150 Temp = 294.5707
	+PotEng = -3962.7315 E_bond = 1.7686 E_angle = 1.8819
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.4634
	+E_coul = 27034.7576 E_long = -31738.6031 Press = -268.1233
	+Volume = 11044.5061
	+SHAKE stats (type/ave/delta) on step 2190000
	+ 2 0.957003 1.53275e-05
	+ 2 104.52 0.00175724
	+---------------- Step 2190000 ----- CPU = 20882.3311 (sec) ----------------
	+TotEng = -3320.4345 KinEng = 671.3130 Temp = 311.0658
	+PotEng = -3991.7475 E_bond = 2.6866 E_angle = 0.4724
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.9522
	+E_coul = 26973.5280 E_long = -31737.3867 Press = 532.8270
	+Volume = 10817.5013
	+SHAKE stats (type/ave/delta) on step 2195000
	+ 2 0.956958 7.19369e-06
	+ 2 104.52 0.000731135
	+---------------- Step 2195000 ----- CPU = 20929.5619 (sec) ----------------
	+TotEng = -3294.8474 KinEng = 657.1361 Temp = 304.4966
	+PotEng = -3951.9835 E_bond = 0.4338 E_angle = 1.2635
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3162
	+E_coul = 27044.6057 E_long = -31734.6028 Press = -628.9591
	+Volume = 11347.6522
	+SHAKE stats (type/ave/delta) on step 2200000
	+ 2 0.957036 4.53987e-06
	+ 2 104.52 0.000380317
	+---------------- Step 2200000 ----- CPU = 20977.4012 (sec) ----------------
	+TotEng = -3314.6488 KinEng = 632.8135 Temp = 293.2263
	+PotEng = -3947.4623 E_bond = 1.0934 E_angle = 1.8395
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2157
	+E_coul = 27015.0773 E_long = -31737.6882 Press = 608.4468
	+Volume = 11019.8283
	+SHAKE stats (type/ave/delta) on step 2205000
	+ 2 0.957005 6.15414e-06
	+ 2 104.52 0.000479957
	+---------------- Step 2205000 ----- CPU = 21026.0229 (sec) ----------------
	+TotEng = -3239.6451 KinEng = 675.7127 Temp = 313.1044
	+PotEng = -3915.3578 E_bond = 2.6551 E_angle = 1.1257
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.6816
	+E_coul = 27122.4983 E_long = -31737.3185 Press = -662.9655
	+Volume = 10948.1892
	+SHAKE stats (type/ave/delta) on step 2210000
	+ 2 0.957039 9.45652e-06
	+ 2 104.52 0.000830135
	+---------------- Step 2210000 ----- CPU = 21074.8764 (sec) ----------------
	+TotEng = -3280.3908 KinEng = 652.7087 Temp = 302.4451
	+PotEng = -3933.0995 E_bond = 3.7132 E_angle = 0.9099
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1792
	+E_coul = 27086.4879 E_long = -31734.3897 Press = -782.5441
	+Volume = 11051.2318
	+SHAKE stats (type/ave/delta) on step 2215000
	+ 2 0.956987 7.15381e-06
	+ 2 104.52 0.000736267
	+---------------- Step 2215000 ----- CPU = 21123.6034 (sec) ----------------
	+TotEng = -3270.8423 KinEng = 632.7816 Temp = 293.2115
	+PotEng = -3903.6239 E_bond = 1.1865 E_angle = 0.6571
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.1570
	+E_coul = 27054.8842 E_long = -31736.5087 Press = 1407.9303
	+Volume = 10822.9341
	+SHAKE stats (type/ave/delta) on step 2220000
	+ 2 0.956947 5.19294e-06
	+ 2 104.52 0.000443711
	+---------------- Step 2220000 ----- CPU = 21172.1535 (sec) ----------------
	+TotEng = -3273.8395 KinEng = 618.8056 Temp = 286.7354
	+PotEng = -3892.6451 E_bond = 1.3302 E_angle = 1.8402
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3363
	+E_coul = 27121.3066 E_long = -31733.4584 Press = 185.5441
	+Volume = 10937.0451
	+SHAKE stats (type/ave/delta) on step 2225000
	+ 2 0.957015 8.88246e-06
	+ 2 104.52 0.000814162
	+---------------- Step 2225000 ----- CPU = 21220.3490 (sec) ----------------
	+TotEng = -3355.7500 KinEng = 622.2403 Temp = 288.3270
	+PotEng = -3977.9904 E_bond = 0.8435 E_angle = 0.5897
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4522
	+E_coul = 26988.7628 E_long = -31736.6385 Press = -88.1458
	+Volume = 11197.6972
	+SHAKE stats (type/ave/delta) on step 2230000
	+ 2 0.956966 4.2675e-06
	+ 2 104.52 0.000374729
	+---------------- Step 2230000 ----- CPU = 21268.8942 (sec) ----------------
	+TotEng = -3340.9118 KinEng = 629.4039 Temp = 291.6463
	+PotEng = -3970.3157 E_bond = 0.5177 E_angle = 2.1909
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2565
	+E_coul = 27055.2136 E_long = -31736.4945 Press = -713.0786
	+Volume = 10846.5685
	+SHAKE stats (type/ave/delta) on step 2235000
	+ 2 0.957022 8.81386e-06
	+ 2 104.52 0.00058838
	+---------------- Step 2235000 ----- CPU = 21317.6841 (sec) ----------------
	+TotEng = -3312.1637 KinEng = 668.4165 Temp = 309.7236
	+PotEng = -3980.5802 E_bond = 0.2461 E_angle = 1.2266
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1102
	+E_coul = 26983.1306 E_long = -31736.2938 Press = 665.8778
	+Volume = 10814.5630
	+SHAKE stats (type/ave/delta) on step 2240000
	+ 2 0.95704 1.06728e-05
	+ 2 104.52 0.000678074
	+---------------- Step 2240000 ----- CPU = 21365.9022 (sec) ----------------
	+TotEng = -3293.5311 KinEng = 651.4771 Temp = 301.8744
	+PotEng = -3945.0082 E_bond = 2.0080 E_angle = 1.9256
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6706
	+E_coul = 27071.1065 E_long = -31739.7188 Press = -491.1946
	+Volume = 11045.1366
	+SHAKE stats (type/ave/delta) on step 2245000
	+ 2 0.956987 5.29612e-06
	+ 2 104.52 0.00043066
	+---------------- Step 2245000 ----- CPU = 21413.4275 (sec) ----------------
	+TotEng = -3238.2400 KinEng = 640.6319 Temp = 296.8491
	+PotEng = -3878.8719 E_bond = 1.4058 E_angle = 2.9383
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.5683
	+E_coul = 27175.3988 E_long = -31733.1830 Press = -1089.1387
	+Volume = 11226.9158
	+SHAKE stats (type/ave/delta) on step 2250000
	+ 2 0.956973 4.59917e-06
	+ 2 104.52 0.000375651
	+---------------- Step 2250000 ----- CPU = 21460.9390 (sec) ----------------
	+TotEng = -3255.8854 KinEng = 630.5709 Temp = 292.1871
	+PotEng = -3886.4563 E_bond = 1.6758 E_angle = 1.0710
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.5268
	+E_coul = 27147.0518 E_long = -31735.7818 Press = -945.5488
	+Volume = 11275.1501
	+SHAKE stats (type/ave/delta) on step 2255000
	+ 2 0.956939 9.67457e-06
	+ 2 104.52 0.000872883
	+---------------- Step 2255000 ----- CPU = 21506.3398 (sec) ----------------
	+TotEng = -3240.1982 KinEng = 664.5739 Temp = 307.9431
	+PotEng = -3904.7721 E_bond = 0.4312 E_angle = 1.0194
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 630.8492
	+E_coul = 27200.1352 E_long = -31737.2072 Press = -1687.2300
	+Volume = 11021.2675
	+SHAKE stats (type/ave/delta) on step 2260000
	+ 2 0.95703 1.29798e-05
	+ 2 104.52 0.000648982
	+---------------- Step 2260000 ----- CPU = 21551.8527 (sec) ----------------
	+TotEng = -3282.9730 KinEng = 631.7931 Temp = 292.7534
	+PotEng = -3914.7661 E_bond = 0.2268 E_angle = 2.7072
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2744
	+E_coul = 27078.1758 E_long = -31734.1503 Press = 54.1039
	+Volume = 10922.9634
	+SHAKE stats (type/ave/delta) on step 2265000
	+ 2 0.957035 7.42468e-06
	+ 2 104.52 0.000545054
	+---------------- Step 2265000 ----- CPU = 21597.5178 (sec) ----------------
	+TotEng = -3301.7104 KinEng = 653.1486 Temp = 302.6489
	+PotEng = -3954.8591 E_bond = 0.2881 E_angle = 2.9493
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.6599
	+E_coul = 27087.7145 E_long = -31736.4709 Press = -1186.7152
	+Volume = 11170.4930
	+SHAKE stats (type/ave/delta) on step 2270000
	+ 2 0.957024 5.52326e-06
	+ 2 104.52 0.000443451
	+---------------- Step 2270000 ----- CPU = 21642.8167 (sec) ----------------
	+TotEng = -3276.3431 KinEng = 655.3466 Temp = 303.6674
	+PotEng = -3931.6897 E_bond = 0.9047 E_angle = 1.3519
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.4984
	+E_coul = 27024.4585 E_long = -31736.9032 Press = 1610.4770
	+Volume = 10609.9167
	+SHAKE stats (type/ave/delta) on step 2275000
	+ 2 0.956992 6.51295e-06
	+ 2 104.52 0.00078878
	+---------------- Step 2275000 ----- CPU = 21688.2070 (sec) ----------------
	+TotEng = -3291.9280 KinEng = 656.6596 Temp = 304.2758
	+PotEng = -3948.5875 E_bond = 0.3875 E_angle = 1.3777
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.5863
	+E_coul = 27067.6736 E_long = -31737.6127 Press = -224.7311
	+Volume = 10948.0592
	+SHAKE stats (type/ave/delta) on step 2280000
	+ 2 0.956976 1.00514e-05
	+ 2 104.52 0.000610357
	+---------------- Step 2280000 ----- CPU = 21736.8912 (sec) ----------------
	+TotEng = -3316.6588 KinEng = 666.2796 Temp = 308.7334
	+PotEng = -3982.9384 E_bond = 0.8079 E_angle = 0.5722
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4979
	+E_coul = 27013.4251 E_long = -31738.2415 Press = -698.5822
	+Volume = 11131.2260
	+SHAKE stats (type/ave/delta) on step 2285000
	+ 2 0.956969 5.29663e-06
	+ 2 104.52 0.000496851
	+---------------- Step 2285000 ----- CPU = 21784.9936 (sec) ----------------
	+TotEng = -3277.8060 KinEng = 651.2660 Temp = 301.7766
	+PotEng = -3929.0719 E_bond = 0.5906 E_angle = 1.7032
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1332
	+E_coul = 27055.2896 E_long = -31733.7885 Press = 58.8377
	+Volume = 11168.5988
	+SHAKE stats (type/ave/delta) on step 2290000
	+ 2 0.956987 1.54635e-05
	+ 2 104.52 0.00140327
	+---------------- Step 2290000 ----- CPU = 21832.8303 (sec) ----------------
	+TotEng = -3267.9925 KinEng = 649.9538 Temp = 301.1685
	+PotEng = -3917.9463 E_bond = 0.9597 E_angle = 1.3229
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6025
	+E_coul = 27105.0128 E_long = -31736.8441 Press = -84.0372
	+Volume = 10847.6606
	+SHAKE stats (type/ave/delta) on step 2295000
	+ 2 0.957012 9.78794e-06
	+ 2 104.52 0.00083845
	+---------------- Step 2295000 ----- CPU = 21880.4850 (sec) ----------------
	+TotEng = -3257.6843 KinEng = 630.7442 Temp = 292.2674
	+PotEng = -3888.4285 E_bond = 0.6379 E_angle = 1.3116
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.0510
	+E_coul = 27153.2627 E_long = -31738.6917 Press = -155.5156
	+Volume = 10913.0700
	+SHAKE stats (type/ave/delta) on step 2300000
	+ 2 0.956953 4.976e-06
	+ 2 104.52 0.0005661
	+---------------- Step 2300000 ----- CPU = 21928.6777 (sec) ----------------
	+TotEng = -3290.0187 KinEng = 656.3824 Temp = 304.1474
	+PotEng = -3946.4011 E_bond = 0.1122 E_angle = 2.6029
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8571
	+E_coul = 27092.0043 E_long = -31735.9775 Press = -987.7793
	+Volume = 10967.0908
	+SHAKE stats (type/ave/delta) on step 2305000
	+ 2 0.956934 8.14907e-06
	+ 2 104.52 0.000871308
	+---------------- Step 2305000 ----- CPU = 21976.6654 (sec) ----------------
	+TotEng = -3224.3595 KinEng = 661.4308 Temp = 306.4867
	+PotEng = -3885.7903 E_bond = 0.2302 E_angle = 2.4210
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 642.5722
	+E_coul = 27205.2238 E_long = -31736.2375 Press = -1501.8498
	+Volume = 11108.9386
	+SHAKE stats (type/ave/delta) on step 2310000
	+ 2 0.957031 7.64921e-06
	+ 2 104.52 0.000755676
	+---------------- Step 2310000 ----- CPU = 22024.2214 (sec) ----------------
	+TotEng = -3357.6972 KinEng = 610.4385 Temp = 282.8584
	+PotEng = -3968.1357 E_bond = 0.8202 E_angle = 0.7568
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.6377
	+E_coul = 27041.2717 E_long = -31738.6221 Press = -538.1882
	+Volume = 11094.5928
	+SHAKE stats (type/ave/delta) on step 2315000
	+ 2 0.95692 6.27253e-06
	+ 2 104.52 0.000453879
	+---------------- Step 2315000 ----- CPU = 22072.6273 (sec) ----------------
	+TotEng = -3341.3473 KinEng = 640.4876 Temp = 296.7822
	+PotEng = -3981.8349 E_bond = 0.0952 E_angle = 1.1038
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2288
	+E_coul = 26996.7984 E_long = -31735.0611 Press = -109.7200
	+Volume = 11072.4413
	+SHAKE stats (type/ave/delta) on step 2320000
	+ 2 0.957083 8.13305e-06
	+ 2 104.52 0.000781041
	+---------------- Step 2320000 ----- CPU = 22120.7469 (sec) ----------------
	+TotEng = -3256.3365 KinEng = 682.7237 Temp = 316.3531
	+PotEng = -3939.0603 E_bond = 0.6076 E_angle = 0.9394
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.0266
	+E_coul = 27084.1947 E_long = -31732.8285 Press = -694.4769
	+Volume = 11143.2988
	+SHAKE stats (type/ave/delta) on step 2325000
	+ 2 0.957039 5.90568e-06
	+ 2 104.52 0.000460353
	+---------------- Step 2325000 ----- CPU = 22168.3529 (sec) ----------------
	+TotEng = -3265.9504 KinEng = 688.0735 Temp = 318.8321
	+PotEng = -3954.0239 E_bond = 0.5792 E_angle = 1.3432
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0357
	+E_coul = 27040.2447 E_long = -31736.2267 Press = 157.0943
	+Volume = 10865.7861
	+SHAKE stats (type/ave/delta) on step 2330000
	+ 2 0.956974 7.36079e-06
	+ 2 104.52 0.000704208
	+---------------- Step 2330000 ----- CPU = 22217.0161 (sec) ----------------
	+TotEng = -3310.4298 KinEng = 640.3671 Temp = 296.7264
	+PotEng = -3950.7968 E_bond = 0.3421 E_angle = 0.3403
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5687
	+E_coul = 27031.8932 E_long = -31737.9412 Press = 62.4059
	+Volume = 11092.6754
	+SHAKE stats (type/ave/delta) on step 2335000
	+ 2 0.957011 1.51794e-05
	+ 2 104.52 0.000898295
	+---------------- Step 2335000 ----- CPU = 22264.3821 (sec) ----------------
	+TotEng = -3338.1237 KinEng = 638.7919 Temp = 295.9965
	+PotEng = -3976.9156 E_bond = 0.2284 E_angle = 2.0150
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.0607
	+E_coul = 26947.6788 E_long = -31737.8985 Press = 1257.9914
	+Volume = 11012.4863
	+SHAKE stats (type/ave/delta) on step 2340000
	+ 2 0.956991 7.73991e-06
	+ 2 104.52 0.00068234
	+---------------- Step 2340000 ----- CPU = 22312.0430 (sec) ----------------
	+TotEng = -3323.6928 KinEng = 651.1610 Temp = 301.7279
	+PotEng = -3974.8539 E_bond = 0.4296 E_angle = 0.6769
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.2428
	+E_coul = 27047.3574 E_long = -31739.5605 Press = -703.6167
	+Volume = 11067.8711
	+SHAKE stats (type/ave/delta) on step 2345000
	+ 2 0.956998 1.061e-05
	+ 2 104.52 0.00097183
	+---------------- Step 2345000 ----- CPU = 22360.0245 (sec) ----------------
	+TotEng = -3260.1623 KinEng = 662.8055 Temp = 307.1236
	+PotEng = -3922.9679 E_bond = 0.7603 E_angle = 0.3585
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7727
	+E_coul = 27073.0117 E_long = -31736.8711 Press = 436.6507
	+Volume = 10889.4035
	+SHAKE stats (type/ave/delta) on step 2350000
	+ 2 0.956986 5.322e-06
	+ 2 104.52 0.00047669
	+---------------- Step 2350000 ----- CPU = 22408.3188 (sec) ----------------
	+TotEng = -3292.7564 KinEng = 659.7433 Temp = 305.7047
	+PotEng = -3952.4997 E_bond = 1.2559 E_angle = 1.1423
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5067
	+E_coul = 27082.1582 E_long = -31738.5629 Press = -722.0537
	+Volume = 11047.0488
	+SHAKE stats (type/ave/delta) on step 2355000
	+ 2 0.957027 1.00096e-05
	+ 2 104.52 0.00079093
	+---------------- Step 2355000 ----- CPU = 22457.5556 (sec) ----------------
	+TotEng = -3271.7967 KinEng = 626.9596 Temp = 290.5138
	+PotEng = -3898.7563 E_bond = 0.4841 E_angle = 0.9237
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.6767
	+E_coul = 27158.6282 E_long = -31737.4691 Press = -616.5026
	+Volume = 10935.6520
	+SHAKE stats (type/ave/delta) on step 2360000
	+ 2 0.957049 6.37222e-06
	+ 2 104.52 0.000598784
	+---------------- Step 2360000 ----- CPU = 22506.0232 (sec) ----------------
	+TotEng = -3232.0727 KinEng = 652.8128 Temp = 302.4933
	+PotEng = -3884.8855 E_bond = 0.3219 E_angle = 1.2355
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3735
	+E_coul = 27096.7828 E_long = -31732.5991 Press = 206.7949
	+Volume = 11220.4551
	+SHAKE stats (type/ave/delta) on step 2365000
	+ 2 0.957025 7.81676e-06
	+ 2 104.52 0.000802034
	+---------------- Step 2365000 ----- CPU = 22554.2383 (sec) ----------------
	+TotEng = -3305.9959 KinEng = 635.3891 Temp = 294.4197
	+PotEng = -3941.3850 E_bond = 1.8138 E_angle = 1.7082
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.6704
	+E_coul = 27081.7315 E_long = -31735.3089 Press = -655.8621
	+Volume = 10889.7435
	+SHAKE stats (type/ave/delta) on step 2370000
	+ 2 0.957031 8.42076e-06
	+ 2 104.52 0.00074654
	+---------------- Step 2370000 ----- CPU = 22602.6845 (sec) ----------------
	+TotEng = -3258.4836 KinEng = 662.9366 Temp = 307.1844
	+PotEng = -3921.4202 E_bond = 1.0788 E_angle = 1.1015
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.1128
	+E_coul = 27067.5799 E_long = -31737.2932 Press = 620.0008
	+Volume = 10898.1046
	+SHAKE stats (type/ave/delta) on step 2375000
	+ 2 0.957004 9.31263e-06
	+ 2 104.52 0.000745407
	+---------------- Step 2375000 ----- CPU = 22650.3173 (sec) ----------------
	+TotEng = -3291.1810 KinEng = 653.3217 Temp = 302.7291
	+PotEng = -3944.5027 E_bond = 0.4784 E_angle = 0.9291
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5623
	+E_coul = 27008.4684 E_long = -31736.9408 Press = 821.0804
	+Volume = 11036.5725
	+SHAKE stats (type/ave/delta) on step 2380000
	+ 2 0.957006 5.80047e-06
	+ 2 104.52 0.000427083
	+---------------- Step 2380000 ----- CPU = 22695.0997 (sec) ----------------
	+TotEng = -3312.9291 KinEng = 640.2586 Temp = 296.6761
	+PotEng = -3953.1877 E_bond = 0.5018 E_angle = 0.9992
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1945
	+E_coul = 27063.3208 E_long = -31738.2041 Press = -100.4428
	+Volume = 10858.0229
	+SHAKE stats (type/ave/delta) on step 2385000
	+ 2 0.956992 6.22943e-06
	+ 2 104.52 0.000529974
	+---------------- Step 2385000 ----- CPU = 22739.9885 (sec) ----------------
	+TotEng = -3211.0516 KinEng = 654.5269 Temp = 303.2876
	+PotEng = -3865.5785 E_bond = 1.1576 E_angle = 0.3608
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7400
	+E_coul = 27151.3674 E_long = -31735.2043 Press = 111.7950
	+Volume = 10978.4139
	+SHAKE stats (type/ave/delta) on step 2390000
	+ 2 0.956987 8.87829e-06
	+ 2 104.52 0.000960968
	+---------------- Step 2390000 ----- CPU = 22785.3863 (sec) ----------------
	+TotEng = -3290.5629 KinEng = 637.5816 Temp = 295.4356
	+PotEng = -3928.1445 E_bond = 0.8223 E_angle = 0.4640
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.8649
	+E_coul = 27099.6337 E_long = -31737.9294 Press = -442.4594
	+Volume = 10998.0330
	+SHAKE stats (type/ave/delta) on step 2395000
	+ 2 0.956981 5.37462e-06
	+ 2 104.52 0.000422199
	+---------------- Step 2395000 ----- CPU = 22831.5600 (sec) ----------------
	+TotEng = -3330.9780 KinEng = 642.1436 Temp = 297.5495
	+PotEng = -3973.1216 E_bond = 0.3166 E_angle = 0.7222
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2425
	+E_coul = 27073.6498 E_long = -31738.0526 Press = -609.1824
	+Volume = 10762.8302
	+SHAKE stats (type/ave/delta) on step 2400000
	+ 2 0.957058 6.00919e-06
	+ 2 104.52 0.000559939
	+---------------- Step 2400000 ----- CPU = 22877.7808 (sec) ----------------
	+TotEng = -3283.3067 KinEng = 630.0904 Temp = 291.9645
	+PotEng = -3913.3971 E_bond = 1.8366 E_angle = 0.3685
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4341
	+E_coul = 27088.6158 E_long = -31735.6523 Press = 691.2850
	+Volume = 10657.9516
	+SHAKE stats (type/ave/delta) on step 2405000
	+ 2 0.957024 1.0217e-05
	+ 2 104.52 0.000880325
	+---------------- Step 2405000 ----- CPU = 22926.2329 (sec) ----------------
	+TotEng = -3313.0232 KinEng = 658.5880 Temp = 305.1694
	+PotEng = -3971.6111 E_bond = 0.5531 E_angle = 1.2528
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1064
	+E_coul = 26994.6667 E_long = -31739.1901 Press = 681.5777
	+Volume = 10881.5470
	+SHAKE stats (type/ave/delta) on step 2410000
	+ 2 0.956972 1.20061e-05
	+ 2 104.52 0.000871859
	+---------------- Step 2410000 ----- CPU = 22974.2014 (sec) ----------------
	+TotEng = -3250.8072 KinEng = 656.7202 Temp = 304.3039
	+PotEng = -3907.5274 E_bond = 1.4756 E_angle = 2.4054
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6381
	+E_coul = 27093.4890 E_long = -31738.5355 Press = 310.3525
	+Volume = 11025.9670
	+SHAKE stats (type/ave/delta) on step 2415000
	+ 2 0.957072 6.57319e-06
	+ 2 104.52 0.000480464
	+---------------- Step 2415000 ----- CPU = 23022.7372 (sec) ----------------
	+TotEng = -3281.6683 KinEng = 652.8339 Temp = 302.5031
	+PotEng = -3934.5022 E_bond = 1.0796 E_angle = 0.5642
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3112
	+E_coul = 27054.6553 E_long = -31737.1125 Press = 397.2494
	+Volume = 10824.4866
	+SHAKE stats (type/ave/delta) on step 2420000
	+ 2 0.957014 9.57495e-06
	+ 2 104.52 0.000936738
	+---------------- Step 2420000 ----- CPU = 23071.6387 (sec) ----------------
	+TotEng = -3301.3862 KinEng = 637.7079 Temp = 295.4942
	+PotEng = -3939.0941 E_bond = 0.7404 E_angle = 0.8948
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.6206
	+E_coul = 26989.5455 E_long = -31734.8954 Press = 1143.0496
	+Volume = 11283.2803
	+SHAKE stats (type/ave/delta) on step 2425000
	+ 2 0.956948 8.48438e-06
	+ 2 104.52 0.000891214
	+---------------- Step 2425000 ----- CPU = 23120.0483 (sec) ----------------
	+TotEng = -3294.0387 KinEng = 644.7298 Temp = 298.7479
	+PotEng = -3938.7685 E_bond = 2.0097 E_angle = 1.8725
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1022
	+E_coul = 27063.8039 E_long = -31736.5568 Press = -202.9443
	+Volume = 10914.9118
	+SHAKE stats (type/ave/delta) on step 2430000
	+ 2 0.956974 5.27285e-06
	+ 2 104.52 0.000387484
	+---------------- Step 2430000 ----- CPU = 23167.1373 (sec) ----------------
	+TotEng = -3215.7629 KinEng = 687.6763 Temp = 318.6480
	+PotEng = -3903.4392 E_bond = 4.4661 E_angle = 1.3994
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9760
	+E_coul = 27131.0483 E_long = -31736.3290 Press = -246.5748
	+Volume = 11055.6696
	+SHAKE stats (type/ave/delta) on step 2435000
	+ 2 0.956947 6.6191e-06
	+ 2 104.52 0.000554268
	+---------------- Step 2435000 ----- CPU = 23215.9837 (sec) ----------------
	+TotEng = -3308.5729 KinEng = 633.9095 Temp = 293.7341
	+PotEng = -3942.4825 E_bond = 3.2837 E_angle = 2.2051
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6248
	+E_coul = 27021.1130 E_long = -31736.7090 Press = 606.4568
	+Volume = 11106.8656
	+SHAKE stats (type/ave/delta) on step 2440000
	+ 2 0.956962 6.98849e-06
	+ 2 104.52 0.000429454
	+---------------- Step 2440000 ----- CPU = 23264.3883 (sec) ----------------
	+TotEng = -3318.5274 KinEng = 646.5790 Temp = 299.6048
	+PotEng = -3965.1064 E_bond = 2.5543 E_angle = 1.5975
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.7592
	+E_coul = 26973.2443 E_long = -31738.2616 Press = 889.2526
	+Volume = 11096.2893
	+SHAKE stats (type/ave/delta) on step 2445000
	+ 2 0.95699 1.70064e-05
	+ 2 104.52 0.00115672
	+---------------- Step 2445000 ----- CPU = 23312.1262 (sec) ----------------
	+TotEng = -3270.6260 KinEng = 662.8960 Temp = 307.1656
	+PotEng = -3933.5219 E_bond = 1.3193 E_angle = 1.6240
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.9404
	+E_coul = 27019.3799 E_long = -31732.7856 Press = 846.2894
	+Volume = 11015.8973
	+SHAKE stats (type/ave/delta) on step 2450000
	+ 2 0.957005 4.01474e-06
	+ 2 104.52 0.000377848
	+---------------- Step 2450000 ----- CPU = 23360.3875 (sec) ----------------
	+TotEng = -3222.0469 KinEng = 658.8555 Temp = 305.2933
	+PotEng = -3880.9024 E_bond = 5.0192 E_angle = 1.3392
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.4939
	+E_coul = 27159.7051 E_long = -31738.4599 Press = -270.4907
	+Volume = 11035.3301
	+SHAKE stats (type/ave/delta) on step 2455000
	+ 2 0.957037 1.25674e-05
	+ 2 104.52 0.000952326
	+---------------- Step 2455000 ----- CPU = 23408.1773 (sec) ----------------
	+TotEng = -3390.5689 KinEng = 630.9475 Temp = 292.3616
	+PotEng = -4021.5164 E_bond = 2.8574 E_angle = 1.7839
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7788
	+E_coul = 26925.7261 E_long = -31737.6626 Press = 197.1428
	+Volume = 10996.2520
	+SHAKE stats (type/ave/delta) on step 2460000
	+ 2 0.956998 6.37274e-06
	+ 2 104.52 0.00050904
	+---------------- Step 2460000 ----- CPU = 23455.9645 (sec) ----------------
	+TotEng = -3325.3592 KinEng = 677.7436 Temp = 314.0455
	+PotEng = -4003.1029 E_bond = 0.4546 E_angle = 1.1532
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9940
	+E_coul = 26995.1870 E_long = -31738.8918 Press = -399.9313
	+Volume = 10952.6515
	+SHAKE stats (type/ave/delta) on step 2465000
	+ 2 0.957012 4.67415e-06
	+ 2 104.52 0.000383605
	+---------------- Step 2465000 ----- CPU = 23504.7508 (sec) ----------------
	+TotEng = -3232.4121 KinEng = 661.6677 Temp = 306.5964
	+PotEng = -3894.0798 E_bond = 5.0292 E_angle = 1.0085
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.1479
	+E_coul = 27113.7909 E_long = -31737.0563 Press = 129.1084
	+Volume = 10887.3271
	+SHAKE stats (type/ave/delta) on step 2470000
	+ 2 0.956992 6.2081e-06
	+ 2 104.52 0.000440472
	+---------------- Step 2470000 ----- CPU = 23551.6600 (sec) ----------------
	+TotEng = -3341.3691 KinEng = 626.6821 Temp = 290.3852
	+PotEng = -3968.0512 E_bond = 1.0364 E_angle = 1.5383
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5976
	+E_coul = 26991.9249 E_long = -31737.1484 Press = 606.4567
	+Volume = 11002.3112
	+SHAKE stats (type/ave/delta) on step 2475000
	+ 2 0.957002 6.71265e-06
	+ 2 104.52 0.000653129
	+---------------- Step 2475000 ----- CPU = 23599.0365 (sec) ----------------
	+TotEng = -3261.3067 KinEng = 652.1356 Temp = 302.1795
	+PotEng = -3913.4424 E_bond = 2.2628 E_angle = 2.7389
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.1057
	+E_coul = 27072.9833 E_long = -31737.5331 Press = 737.7716
	+Volume = 10814.0567
	+SHAKE stats (type/ave/delta) on step 2480000
	+ 2 0.956942 7.10203e-06
	+ 2 104.52 0.000523597
	+---------------- Step 2480000 ----- CPU = 23645.9160 (sec) ----------------
	+TotEng = -3347.1738 KinEng = 648.4591 Temp = 300.4760
	+PotEng = -3995.6330 E_bond = 1.7456 E_angle = 1.2782
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.3207
	+E_coul = 26944.0738 E_long = -31738.0513 Press = 684.6647
	+Volume = 11035.1005
	+SHAKE stats (type/ave/delta) on step 2485000
	+ 2 0.957032 2.32183e-05
	+ 2 104.52 0.00221894
	+---------------- Step 2485000 ----- CPU = 23693.4888 (sec) ----------------
	+TotEng = -3335.2406 KinEng = 631.3934 Temp = 292.5682
	+PotEng = -3966.6340 E_bond = 0.8727 E_angle = 0.9169
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5871
	+E_coul = 27001.5163 E_long = -31737.5269 Press = 604.4127
	+Volume = 10844.8004
	+SHAKE stats (type/ave/delta) on step 2490000
	+ 2 0.957031 9.01483e-06
	+ 2 104.52 0.00056211
	+---------------- Step 2490000 ----- CPU = 23741.6188 (sec) ----------------
	+TotEng = -3182.4998 KinEng = 679.9973 Temp = 315.0898
	+PotEng = -3862.4971 E_bond = 1.8181 E_angle = 1.8949
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7172
	+E_coul = 27146.0785 E_long = -31729.0057 Press = 366.7564
	+Volume = 11144.9440
	+SHAKE stats (type/ave/delta) on step 2495000
	+ 2 0.957008 5.61385e-06
	+ 2 104.52 0.000448944
	+---------------- Step 2495000 ----- CPU = 23789.4192 (sec) ----------------
	+TotEng = -3334.8737 KinEng = 631.1025 Temp = 292.4334
	+PotEng = -3965.9762 E_bond = 1.1228 E_angle = 0.5136
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3161
	+E_coul = 27049.4572 E_long = -31734.3859 Press = -662.4177
	+Volume = 10987.0137
	+SHAKE stats (type/ave/delta) on step 2500000
	+ 2 0.957014 7.43193e-06
	+ 2 104.52 0.000522625
	+---------------- Step 2500000 ----- CPU = 23836.2792 (sec) ----------------
	+TotEng = -3293.3859 KinEng = 664.3974 Temp = 307.8613
	+PotEng = -3957.7833 E_bond = 0.2598 E_angle = 2.1941
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8770
	+E_coul = 27031.6851 E_long = -31737.7992 Press = -84.5382
	+Volume = 11136.5856
	+Loop time of 23836.3 on 6 procs for 2500000 steps with 1085 atoms
	+
	+Pair time (%) = 17827.8 (74.7927)
	+Bond time (%) = 2.80231 (0.0117565)
	+Kspce time (%) = 2777.91 (11.6541)
	+Neigh time (%) = 656.521 (2.75429)
	+Comm time (%) = 891.344 (3.73944)
	+Outpt time (%) = 0.0957923 (0.000401876)
	+Other time (%) = 1679.82 (7.0473)
	+
	+Nlocal: 180.833 ave 189 max 168 min
	+Histogram: 1 0 0 1 0 1 0 0 2 1
	+Nghost: 5074.67 ave 5150 max 5007 min
	+Histogram: 1 1 0 1 0 0 1 1 0 1
	+Neighs: 67782.8 ave 74311 max 59390 min
	+Histogram: 1 0 0 1 0 1 0 2 0 1
	+
	+Total # of neighbors = 406697
	+Ave neighs/atom = 374.836
	+Ave special neighs/atom = 2.00922
	+Neighbor list builds = 198473
	+Dangerous builds = 23398
	+
	+# write_restart restart.*.lmp
	+write_data data.*.lmp
	+PPPM initialization ...
	+ G vector (1/distance) = 0.28529
	+ grid = 15 15 15
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0147887
	+ estimated relative force accuracy = 4.45358e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 3696 675
	diff --git a/examples/USER/fep/CH4hyd/fdti10/fdti10.lmp b/examples/USER/fep/CH4hyd/fdti10/fdti10.lmp
	new file mode 100644
	index 000000000..a841ef85e
	--- /dev/null
	+++ b/examples/USER/fep/CH4hyd/fdti10/fdti10.lmp
	@@ -0,0 +1,22 @@
	+# Time-averaged data for fix fFEP
	+# TimeStep c_cFEP[1] c_cFEP[2]
	+125000 0.00652155 0.989123
	+250000 0.00572718 0.990445
	+375000 0.00506788 0.991544
	+500000 0.00448303 0.992522
	+625000 0.00370796 0.993818
	+750000 0.00277535 0.995385
	+875000 0.00230833 0.996171
	+1000000 0.000982551 0.998409
	+1125000 0.000314678 0.99954
	+1250000 -0.000839025 1.0015
	+1375000 -0.00155615 1.00273
	+1500000 -0.00320598 1.00553
	+1625000 -0.00587133 1.01011
	+1750000 -0.00867306 1.01495
	+1875000 -0.0134768 1.02327
	+2000000 -0.0229314 1.03995
	+2125000 -0.0282333 1.04896
	+2250000 -0.0202762 1.03477
	+2375000 -0.0123279 1.02096
	+2500000 -0.00546203 1.00923
	diff --git a/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp b/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp
	new file mode 100644
	index 000000000..b6b9583db
	--- /dev/null
	+++ b/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp
	@@ -0,0 +1,80 @@
	+# created by fftool
	+
	+print "Methane in TIP4P water"
	+
	+units real
	+boundary p p p
	+
	+atom_style full
	+bond_style harmonic
	+angle_style harmonic
	+special_bonds lj/coul 0.0 0.0 0.5
	+
	+read_data data.lmp
	+
	+pair_style hybrid &
	+ lj/cut/coul/long 10.0 10.0 &
	+ lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0
	+pair_modify tail no
	+kspace_style pppm/tip4p 1.0e-4
	+
	+pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # C4H C4H
	+pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # C4H H
	+pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # H H
	+pair_coeff 3 3 lj/cut/tip4p/long/soft 0.1628 3.1644 1.0 # Ow Ow
	+pair_coeff 3 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Ow Hw
	+pair_coeff 4 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Hw Hw
	+
	+pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 1.0 # C4H Ow
	+pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # C4H Hw
	+pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 1.0 # H Ow
	+pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # H Hw
	+
	+variable nsteps equal 2500000
	+variable nprint equal ${nsteps}/500
	+variable ndump equal ${nsteps}/100
	+
	+variable temp equal 300.0
	+variable press equal 1.0
	+
	+fix fSHAKE all shake 0.0001 20 ${nprint} b 2 a 2
	+
	+neighbor 2.0 bin
	+
	+timestep 2.0
	+
	+velocity all create ${temp} 12345
	+
	+thermo_style multi
	+thermo ${nprint}
	+
	+fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 1000
	+
	+run 250000
	+
	+reset_timestep 0
	+
	+variable lambda equal ramp(1.0,0.0)
	+
	+fix fADAPT all adapt/fep 125000 pair lj/cut/tip4p/long/soft lambda 12 34 v_lambda after yes
	+
	+variable dlambda equal -0.002
	+
	+compute cFEP all fep ${temp} pair lj/cut/tip4p/long/soft lambda 12 34 v_dlambda
	+
	+fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fdti10.lmp
	+
	+# compute cRDF all rdf 100 3 3 3 4 4 4
	+# fix fRDF all ave/time 2000 500 ${nsteps} c_cRDF file rdf.lammps mode vector
	+
	+group owater type 3
	+compute cMSD owater msd
	+fix fMSD owater ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+
	+dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	+dump_modify dCONF element C H O H
	+
	+run ${nsteps}
	+
	+# write_restart restart.*.lmp
	+write_data data.*.lmp
	diff --git a/examples/USER/fep/CH4hyd/fdti10/log.lammps b/examples/USER/fep/CH4hyd/fdti10/log.lammps
	new file mode 100644
	index 000000000..0ad967bdb
	--- /dev/null
	+++ b/examples/USER/fep/CH4hyd/fdti10/log.lammps
	@@ -0,0 +1,5156 @@
	+LAMMPS (12 Apr 2014)
	+# created by fftool
	+
	+print "Methane in TIP4P water"
	+Methane in TIP4P water
	+
	+units real
	+boundary p p p
	+
	+atom_style full
	+bond_style harmonic
	+angle_style harmonic
	+special_bonds lj/coul 0.0 0.0 0.5
	+
	+read_data data.lmp
	+ orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
	+ 1 by 2 by 3 MPI processor grid
	+ reading atoms ...
	+ 1085 atoms
	+ scanning bonds ...
	+ 1 = max bonds/atom
	+ scanning angles ...
	+ 6 = max angles/atom
	+ reading bonds ...
	+ 724 bonds
	+ reading angles ...
	+ 366 angles
	+ 4 = max # of 1-2 neighbors
	+ 3 = max # of 1-3 neighbors
	+ 3 = max # of 1-4 neighbors
	+ 4 = max # of special neighbors
	+
	+pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0
	+pair_modify tail no
	+kspace_style pppm/tip4p 1.0e-4
	+
	+pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # C4H C4H
	+pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # C4H H
	+pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # H H
	+pair_coeff 3 3 lj/cut/tip4p/long/soft 0.1628 3.1644 1.0 # Ow Ow
	+pair_coeff 3 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Ow Hw
	+pair_coeff 4 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Hw Hw
	+
	+pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 1.0 # C4H Ow
	+pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # C4H Hw
	+pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 1.0 # H Ow
	+pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # H Hw
	+
	+variable nsteps equal 2500000
	+variable nprint equal ${nsteps}/500
	+variable nprint equal 2500000/500
	+variable ndump equal ${nsteps}/100
	+variable ndump equal 2500000/100
	+
	+variable temp equal 300.0
	+variable press equal 1.0
	+
	+fix fSHAKE all shake 0.0001 20 ${nprint} b 2 a 2
	+fix fSHAKE all shake 0.0001 20 5000 b 2 a 2
	+ 0 = # of size 2 clusters
	+ 0 = # of size 3 clusters
	+ 0 = # of size 4 clusters
	+ 360 = # of frozen angles
	+
	+neighbor 2.0 bin
	+
	+timestep 2.0
	+
	+velocity all create ${temp} 12345
	+velocity all create 300 12345
	+
	+thermo_style multi
	+thermo ${nprint}
	+thermo 5000
	+
	+fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 1000
	+fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 1000
	+fix fNPT all npt temp 300 300 100 iso ${press} ${press} 1000
	+fix fNPT all npt temp 300 300 100 iso 1 ${press} 1000
	+fix fNPT all npt temp 300 300 100 iso 1 1 1000
	+
	+run 250000
	+PPPM initialization ...
	+ G vector (1/distance) = 0.270215
	+ grid = 15 15 15
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0258727
	+ estimated relative force accuracy = 7.7915e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 3696 675
	+SHAKE stats (type/ave/delta) on step 0
	+ 2 0.9572 1.71599e-05
	+ 2 104.52 0.00161974
	+Memory usage per processor = 5.49587 Mbytes
	+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	+TotEng = 546.3302 KinEng = 647.4319 Temp = 300.0000
	+PotEng = -101.1018 E_bond = 0.0000 E_angle = 0.1685
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -205.3630
	+E_coul = 29920.6270 E_long = -29816.5343 Press = 1374.2647
	+Volume = 19438.0383
	+SHAKE stats (type/ave/delta) on step 5000
	+ 2 0.956977 9.2537e-06
	+ 2 104.52 0.000684802
	+---------------- Step 5000 ----- CPU = 41.2833 (sec) ----------------
	+TotEng = -3241.4316 KinEng = 650.6308 Temp = 301.4822
	+PotEng = -3892.0624 E_bond = 0.3318 E_angle = 0.9741
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9653
	+E_coul = 25400.6570 E_long = -30013.9907 Press = 97.0860
	+Volume = 11162.8405
	+SHAKE stats (type/ave/delta) on step 10000
	+ 2 0.957037 4.4445e-06
	+ 2 104.52 0.000382362
	+---------------- Step 10000 ----- CPU = 85.7555 (sec) ----------------
	+TotEng = -3298.5094 KinEng = 670.5728 Temp = 310.7227
	+PotEng = -3969.0821 E_bond = 0.6579 E_angle = 2.0270
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.8033
	+E_coul = 25279.7506 E_long = -30015.3209 Press = 571.4757
	+Volume = 10869.8122
	+SHAKE stats (type/ave/delta) on step 15000
	+ 2 0.956977 8.30765e-06
	+ 2 104.52 0.000835791
	+---------------- Step 15000 ----- CPU = 130.5182 (sec) ----------------
	+TotEng = -3207.4931 KinEng = 682.2417 Temp = 316.1298
	+PotEng = -3889.7349 E_bond = 0.6095 E_angle = 2.4944
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8656
	+E_coul = 25427.1411 E_long = -30014.8455 Press = -317.7555
	+Volume = 11015.6721
	+SHAKE stats (type/ave/delta) on step 20000
	+ 2 0.956961 6.2634e-06
	+ 2 104.52 0.000444797
	+---------------- Step 20000 ----- CPU = 175.1755 (sec) ----------------
	+TotEng = -3340.0537 KinEng = 609.0641 Temp = 282.2215
	+PotEng = -3949.1178 E_bond = 0.7713 E_angle = 1.9685
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.2973
	+E_coul = 25383.8651 E_long = -30018.0201 Press = -1007.7751
	+Volume = 10843.1873
	+SHAKE stats (type/ave/delta) on step 25000
	+ 2 0.957012 5.00268e-06
	+ 2 104.52 0.000419482
	+---------------- Step 25000 ----- CPU = 221.0249 (sec) ----------------
	+TotEng = -3332.1412 KinEng = 629.1362 Temp = 291.5223
	+PotEng = -3961.2774 E_bond = 1.1039 E_angle = 0.4019
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.3564
	+E_coul = 25296.1639 E_long = -30017.3035 Press = 99.0710
	+Volume = 11119.4321
	+SHAKE stats (type/ave/delta) on step 30000
	+ 2 0.957031 5.85213e-06
	+ 2 104.52 0.00040799
	+---------------- Step 30000 ----- CPU = 265.1517 (sec) ----------------
	+TotEng = -3295.6929 KinEng = 703.3716 Temp = 325.9207
	+PotEng = -3999.0645 E_bond = 0.4476 E_angle = 1.1585
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4338
	+E_coul = 25273.1065 E_long = -30015.2109 Press = -36.3974
	+Volume = 10848.5333
	+SHAKE stats (type/ave/delta) on step 35000
	+ 2 0.95699 5.44452e-06
	+ 2 104.52 0.00044312
	+---------------- Step 35000 ----- CPU = 309.2079 (sec) ----------------
	+TotEng = -3315.1156 KinEng = 645.9869 Temp = 299.3304
	+PotEng = -3961.1025 E_bond = 0.6723 E_angle = 1.1941
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5061
	+E_coul = 25350.7533 E_long = -30015.2283 Press = -996.3760
	+Volume = 11096.6415
	+SHAKE stats (type/ave/delta) on step 40000
	+ 2 0.957005 5.33259e-06
	+ 2 104.52 0.00037084
	+---------------- Step 40000 ----- CPU = 353.6166 (sec) ----------------
	+TotEng = -3318.9902 KinEng = 623.5358 Temp = 288.9272
	+PotEng = -3942.5259 E_bond = 0.9981 E_angle = 0.9234
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7833
	+E_coul = 25353.6641 E_long = -30014.8948 Press = -366.0557
	+Volume = 11073.0142
	+SHAKE stats (type/ave/delta) on step 45000
	+ 2 0.956987 5.92932e-06
	+ 2 104.52 0.000548447
	+---------------- Step 45000 ----- CPU = 397.9540 (sec) ----------------
	+TotEng = -3319.4482 KinEng = 614.4089 Temp = 284.6981
	+PotEng = -3933.8571 E_bond = 1.0764 E_angle = 1.2863
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1668
	+E_coul = 25349.0090 E_long = -30016.3956 Press = -336.9724
	+Volume = 11018.7109
	+SHAKE stats (type/ave/delta) on step 50000
	+ 2 0.95698 7.47107e-06
	+ 2 104.52 0.000563539
	+---------------- Step 50000 ----- CPU = 442.1569 (sec) ----------------
	+TotEng = -3280.4980 KinEng = 642.0130 Temp = 297.4890
	+PotEng = -3922.5110 E_bond = 0.1828 E_angle = 2.5854
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.2963
	+E_coul = 25387.5940 E_long = -30016.1696 Press = -433.4744
	+Volume = 11094.5180
	+SHAKE stats (type/ave/delta) on step 55000
	+ 2 0.956981 7.54019e-06
	+ 2 104.52 0.000541853
	+---------------- Step 55000 ----- CPU = 487.4168 (sec) ----------------
	+TotEng = -3226.9836 KinEng = 679.1357 Temp = 314.6905
	+PotEng = -3906.1193 E_bond = 0.1364 E_angle = 1.5606
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5041
	+E_coul = 25398.6117 E_long = -30014.9320 Press = -91.5855
	+Volume = 10859.3567
	+SHAKE stats (type/ave/delta) on step 60000
	+ 2 0.956953 1.07899e-05
	+ 2 104.52 0.000846309
	+---------------- Step 60000 ----- CPU = 532.6815 (sec) ----------------
	+TotEng = -3263.2200 KinEng = 651.4533 Temp = 301.8634
	+PotEng = -3914.6733 E_bond = 0.8883 E_angle = 1.1068
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4234
	+E_coul = 25323.7044 E_long = -30012.7961 Press = 1112.3012
	+Volume = 10762.6065
	+SHAKE stats (type/ave/delta) on step 65000
	+ 2 0.95698 1.59768e-05
	+ 2 104.52 0.00139502
	+---------------- Step 65000 ----- CPU = 577.8168 (sec) ----------------
	+TotEng = -3284.8282 KinEng = 646.2554 Temp = 299.4548
	+PotEng = -3931.0836 E_bond = 1.0870 E_angle = 0.9195
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6459
	+E_coul = 25353.4976 E_long = -30016.2336 Press = 336.9164
	+Volume = 10925.8742
	+SHAKE stats (type/ave/delta) on step 70000
	+ 2 0.956994 4.24662e-06
	+ 2 104.52 0.000438721
	+---------------- Step 70000 ----- CPU = 623.0213 (sec) ----------------
	+TotEng = -3313.6118 KinEng = 650.3754 Temp = 301.3639
	+PotEng = -3963.9872 E_bond = 0.5020 E_angle = 1.6735
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7061
	+E_coul = 25284.9634 E_long = -30014.8321 Press = 138.0420
	+Volume = 11046.0437
	+SHAKE stats (type/ave/delta) on step 75000
	+ 2 0.956989 5.39164e-06
	+ 2 104.52 0.000408208
	+---------------- Step 75000 ----- CPU = 668.2139 (sec) ----------------
	+TotEng = -3340.8711 KinEng = 653.2971 Temp = 302.7177
	+PotEng = -3994.1683 E_bond = 1.2441 E_angle = 0.3716
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.1339
	+E_coul = 25290.7636 E_long = -30013.6814 Press = -270.4910
	+Volume = 10889.1590
	+SHAKE stats (type/ave/delta) on step 80000
	+ 2 0.957022 7.10082e-06
	+ 2 104.52 0.00053061
	+---------------- Step 80000 ----- CPU = 713.0857 (sec) ----------------
	+TotEng = -3267.2734 KinEng = 645.5161 Temp = 299.1123
	+PotEng = -3912.7895 E_bond = 0.4348 E_angle = 6.3750
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3300
	+E_coul = 25319.4515 E_long = -30016.3807 Press = 852.2084
	+Volume = 11138.3340
	+SHAKE stats (type/ave/delta) on step 85000
	+ 2 0.956964 8.73398e-06
	+ 2 104.52 0.00066914
	+---------------- Step 85000 ----- CPU = 758.0691 (sec) ----------------
	+TotEng = -3291.6916 KinEng = 674.0680 Temp = 312.3423
	+PotEng = -3965.7596 E_bond = 1.4345 E_angle = 2.5483
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4671
	+E_coul = 25306.3265 E_long = -30017.5361 Press = 169.2136
	+Volume = 11055.8969
	+SHAKE stats (type/ave/delta) on step 90000
	+ 2 0.957007 6.12156e-06
	+ 2 104.52 0.000458896
	+---------------- Step 90000 ----- CPU = 804.5921 (sec) ----------------
	+TotEng = -3315.7857 KinEng = 635.9351 Temp = 294.6727
	+PotEng = -3951.7208 E_bond = 1.0817 E_angle = 1.1620
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5503
	+E_coul = 25287.1961 E_long = -30016.7110 Press = 822.5877
	+Volume = 10920.8331
	+SHAKE stats (type/ave/delta) on step 95000
	+ 2 0.957042 6.45332e-06
	+ 2 104.52 0.000401069
	+---------------- Step 95000 ----- CPU = 850.0700 (sec) ----------------
	+TotEng = -3298.4141 KinEng = 661.4141 Temp = 306.4789
	+PotEng = -3959.8282 E_bond = 0.4813 E_angle = 2.9507
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.4151
	+E_coul = 25321.0902 E_long = -30014.7656 Press = -287.9687
	+Volume = 11069.2530
	+SHAKE stats (type/ave/delta) on step 100000
	+ 2 0.956965 9.38718e-06
	+ 2 104.52 0.000766934
	+---------------- Step 100000 ----- CPU = 895.6044 (sec) ----------------
	+TotEng = -3342.7635 KinEng = 666.5964 Temp = 308.8802
	+PotEng = -4009.3599 E_bond = 1.4377 E_angle = 0.5824
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3286
	+E_coul = 25242.3884 E_long = -30015.0970 Press = -372.0969
	+Volume = 11289.3009
	+SHAKE stats (type/ave/delta) on step 105000
	+ 2 0.957008 5.94751e-06
	+ 2 104.52 0.000411838
	+---------------- Step 105000 ----- CPU = 941.2766 (sec) ----------------
	+TotEng = -3340.6622 KinEng = 614.0591 Temp = 284.5361
	+PotEng = -3954.7214 E_bond = 1.8326 E_angle = 0.6057
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.8303
	+E_coul = 25335.4797 E_long = -30015.4697 Press = 116.4367
	+Volume = 10902.9277
	+SHAKE stats (type/ave/delta) on step 110000
	+ 2 0.957061 7.59926e-06
	+ 2 104.52 0.000811486
	+---------------- Step 110000 ----- CPU = 987.3760 (sec) ----------------
	+TotEng = -3257.7241 KinEng = 680.6541 Temp = 315.3941
	+PotEng = -3938.3783 E_bond = 0.5393 E_angle = 5.0598
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3285
	+E_coul = 25352.5416 E_long = -30015.8475 Press = -763.6801
	+Volume = 11171.4467
	+SHAKE stats (type/ave/delta) on step 115000
	+ 2 0.95704 6.3592e-06
	+ 2 104.52 0.000694746
	+---------------- Step 115000 ----- CPU = 1033.3266 (sec) ----------------
	+TotEng = -3276.4759 KinEng = 665.5797 Temp = 308.4091
	+PotEng = -3942.0556 E_bond = 0.8086 E_angle = 1.4831
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6631
	+E_coul = 25298.7745 E_long = -30016.7849 Press = 1013.5590
	+Volume = 10857.4169
	+SHAKE stats (type/ave/delta) on step 120000
	+ 2 0.95698 6.08897e-06
	+ 2 104.52 0.000422737
	+---------------- Step 120000 ----- CPU = 1079.1062 (sec) ----------------
	+TotEng = -3303.2025 KinEng = 645.4850 Temp = 299.0978
	+PotEng = -3948.6874 E_bond = 0.1795 E_angle = 2.1007
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.1640
	+E_coul = 25299.3256 E_long = -30017.4571 Press = 949.5711
	+Volume = 10740.3035
	+SHAKE stats (type/ave/delta) on step 125000
	+ 2 0.957038 6.51494e-06
	+ 2 104.52 0.000582964
	+---------------- Step 125000 ----- CPU = 1124.6805 (sec) ----------------
	+TotEng = -3331.2153 KinEng = 631.2189 Temp = 292.4874
	+PotEng = -3962.4341 E_bond = 0.7841 E_angle = 1.0869
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.8280
	+E_coul = 25335.4109 E_long = -30015.5440 Press = -830.7134
	+Volume = 11116.8887
	+SHAKE stats (type/ave/delta) on step 130000
	+ 2 0.956939 1.23522e-05
	+ 2 104.52 0.00125815
	+---------------- Step 130000 ----- CPU = 1170.5747 (sec) ----------------
	+TotEng = -3315.8868 KinEng = 650.1584 Temp = 301.2634
	+PotEng = -3966.0452 E_bond = 0.5166 E_angle = 1.0407
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.3402
	+E_coul = 25341.1379 E_long = -30016.0807 Press = -761.2865
	+Volume = 11099.1210
	+SHAKE stats (type/ave/delta) on step 135000
	+ 2 0.956989 1.31572e-05
	+ 2 104.52 0.000977781
	+---------------- Step 135000 ----- CPU = 1215.2326 (sec) ----------------
	+TotEng = -3307.0121 KinEng = 643.2376 Temp = 298.0565
	+PotEng = -3950.2497 E_bond = 1.3683 E_angle = 3.0936
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.8439
	+E_coul = 25322.2316 E_long = -30015.7872 Press = 40.5525
	+Volume = 10864.6021
	+SHAKE stats (type/ave/delta) on step 140000
	+ 2 0.957028 7.68127e-06
	+ 2 104.52 0.000607747
	+---------------- Step 140000 ----- CPU = 1260.0317 (sec) ----------------
	+TotEng = -3281.6244 KinEng = 654.8176 Temp = 303.4223
	+PotEng = -3936.4421 E_bond = 0.9719 E_angle = 3.9385
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9704
	+E_coul = 25380.1609 E_long = -30012.4837 Press = -709.6530
	+Volume = 10873.8309
	+SHAKE stats (type/ave/delta) on step 145000
	+ 2 0.957025 6.10008e-06
	+ 2 104.52 0.000444577
	+---------------- Step 145000 ----- CPU = 1305.9041 (sec) ----------------
	+TotEng = -3305.1316 KinEng = 655.6367 Temp = 303.8018
	+PotEng = -3960.7683 E_bond = 3.1006 E_angle = 0.4912
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.1836
	+E_coul = 25274.3291 E_long = -30016.8729 Press = 822.5288
	+Volume = 10822.5940
	+SHAKE stats (type/ave/delta) on step 150000
	+ 2 0.957003 6.85766e-06
	+ 2 104.52 0.00049754
	+---------------- Step 150000 ----- CPU = 1351.1657 (sec) ----------------
	+TotEng = -3294.3601 KinEng = 642.3072 Temp = 297.6254
	+PotEng = -3936.6673 E_bond = 0.8345 E_angle = 1.2302
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7004
	+E_coul = 25315.5607 E_long = -30014.9931 Press = 553.3168
	+Volume = 10858.3368
	+SHAKE stats (type/ave/delta) on step 155000
	+ 2 0.957036 5.87066e-06
	+ 2 104.52 0.000405982
	+---------------- Step 155000 ----- CPU = 1397.7633 (sec) ----------------
	+TotEng = -3301.2440 KinEng = 648.9330 Temp = 300.6955
	+PotEng = -3950.1770 E_bond = 1.3264 E_angle = 0.6304
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.2865
	+E_coul = 25362.7914 E_long = -30015.2116 Press = -857.9612
	+Volume = 11088.9302
	+SHAKE stats (type/ave/delta) on step 160000
	+ 2 0.956989 5.07642e-06
	+ 2 104.52 0.000358211
	+---------------- Step 160000 ----- CPU = 1443.0789 (sec) ----------------
	+TotEng = -3293.4468 KinEng = 668.5445 Temp = 309.7829
	+PotEng = -3961.9912 E_bond = 2.3234 E_angle = 0.5317
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4575
	+E_coul = 25282.3943 E_long = -30015.6981 Press = 904.5284
	+Volume = 10784.8916
	+SHAKE stats (type/ave/delta) on step 165000
	+ 2 0.956991 1.73638e-05
	+ 2 104.52 0.00102903
	+---------------- Step 165000 ----- CPU = 1488.3109 (sec) ----------------
	+TotEng = -3360.4248 KinEng = 617.8434 Temp = 286.2896
	+PotEng = -3978.2682 E_bond = 1.7357 E_angle = 3.3793
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3028
	+E_coul = 25307.2090 E_long = -30013.8951 Press = -641.6704
	+Volume = 10897.5820
	+SHAKE stats (type/ave/delta) on step 170000
	+ 2 0.956959 4.71829e-06
	+ 2 104.52 0.00041398
	+---------------- Step 170000 ----- CPU = 1533.7098 (sec) ----------------
	+TotEng = -3244.7800 KinEng = 647.1740 Temp = 299.8805
	+PotEng = -3891.9540 E_bond = 2.0720 E_angle = 1.0380
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5599
	+E_coul = 25375.0983 E_long = -30014.7222 Press = 174.8219
	+Volume = 11092.6775
	+SHAKE stats (type/ave/delta) on step 175000
	+ 2 0.956951 1.0174e-05
	+ 2 104.52 0.00112007
	+---------------- Step 175000 ----- CPU = 1579.0425 (sec) ----------------
	+TotEng = -3295.2851 KinEng = 671.8018 Temp = 311.2922
	+PotEng = -3967.0869 E_bond = 1.3438 E_angle = 1.3403
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 860.0796
	+E_coul = 25184.9837 E_long = -30014.8342 Press = 2961.1016
	+Volume = 10459.6029
	+SHAKE stats (type/ave/delta) on step 180000
	+ 2 0.957007 1.78346e-05
	+ 2 104.52 0.00105557
	+---------------- Step 180000 ----- CPU = 1624.4897 (sec) ----------------
	+TotEng = -3290.2959 KinEng = 641.7186 Temp = 297.3526
	+PotEng = -3932.0145 E_bond = 1.6862 E_angle = 0.4257
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1781
	+E_coul = 25325.7679 E_long = -30012.0724 Press = -86.9227
	+Volume = 11211.8392
	+SHAKE stats (type/ave/delta) on step 185000
	+ 2 0.957012 5.0665e-06
	+ 2 104.52 0.000437278
	+---------------- Step 185000 ----- CPU = 1669.4990 (sec) ----------------
	+TotEng = -3299.3554 KinEng = 654.9746 Temp = 303.4950
	+PotEng = -3954.3300 E_bond = 1.2383 E_angle = 1.5683
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.5876
	+E_coul = 25279.2440 E_long = -30014.9682 Press = 596.2667
	+Volume = 10883.0565
	+SHAKE stats (type/ave/delta) on step 190000
	+ 2 0.957008 5.47574e-06
	+ 2 104.52 0.000473028
	+---------------- Step 190000 ----- CPU = 1715.5851 (sec) ----------------
	+TotEng = -3325.0188 KinEng = 647.9757 Temp = 300.2519
	+PotEng = -3972.9945 E_bond = 1.9411 E_angle = 2.5958
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1854
	+E_coul = 25311.3234 E_long = -30017.0401 Press = -633.3418
	+Volume = 11035.6311
	+SHAKE stats (type/ave/delta) on step 195000
	+ 2 0.956986 1.03084e-05
	+ 2 104.52 0.000612563
	+---------------- Step 195000 ----- CPU = 1762.3619 (sec) ----------------
	+TotEng = -3291.1713 KinEng = 639.6091 Temp = 296.3751
	+PotEng = -3930.7804 E_bond = 1.1636 E_angle = 2.1477
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5959
	+E_coul = 25355.7297 E_long = -30014.4174 Press = -513.0286
	+Volume = 11282.9563
	+SHAKE stats (type/ave/delta) on step 200000
	+ 2 0.956971 8.17414e-06
	+ 2 104.52 0.00049289
	+---------------- Step 200000 ----- CPU = 1808.6388 (sec) ----------------
	+TotEng = -3333.2677 KinEng = 627.0054 Temp = 290.5349
	+PotEng = -3960.2730 E_bond = 0.7624 E_angle = 1.3168
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2251
	+E_coul = 25292.6043 E_long = -30014.1816 Press = 678.5686
	+Volume = 10841.0172
	+SHAKE stats (type/ave/delta) on step 205000
	+ 2 0.957035 4.24442e-06
	+ 2 104.52 0.000401991
	+---------------- Step 205000 ----- CPU = 1854.8378 (sec) ----------------
	+TotEng = -3316.7762 KinEng = 653.2097 Temp = 302.6772
	+PotEng = -3969.9859 E_bond = 2.2602 E_angle = 2.3062
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6257
	+E_coul = 25310.1275 E_long = -30014.3055 Press = -377.6501
	+Volume = 11129.5781
	+SHAKE stats (type/ave/delta) on step 210000
	+ 2 0.956995 7.06412e-06
	+ 2 104.52 0.000626791
	+---------------- Step 210000 ----- CPU = 1901.7651 (sec) ----------------
	+TotEng = -3250.5762 KinEng = 644.3912 Temp = 298.5910
	+PotEng = -3894.9674 E_bond = 1.1268 E_angle = 1.9973
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.0845
	+E_coul = 25433.9891 E_long = -30015.1651 Press = -579.9123
	+Volume = 10942.4951
	+SHAKE stats (type/ave/delta) on step 215000
	+ 2 0.956974 1.02558e-05
	+ 2 104.52 0.000955065
	+---------------- Step 215000 ----- CPU = 1947.3396 (sec) ----------------
	+TotEng = -3251.6480 KinEng = 648.0439 Temp = 300.2836
	+PotEng = -3899.6919 E_bond = 1.4544 E_angle = 0.4459
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5207
	+E_coul = 25401.8998 E_long = -30013.0127 Press = -42.4642
	+Volume = 11075.1329
	+SHAKE stats (type/ave/delta) on step 220000
	+ 2 0.956985 9.3097e-06
	+ 2 104.52 0.000626811
	+---------------- Step 220000 ----- CPU = 1993.2462 (sec) ----------------
	+TotEng = -3276.6555 KinEng = 678.8949 Temp = 314.5790
	+PotEng = -3955.5504 E_bond = 2.8313 E_angle = 1.9101
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7684
	+E_coul = 25322.0522 E_long = -30015.1123 Press = 184.6773
	+Volume = 10944.5081
	+SHAKE stats (type/ave/delta) on step 225000
	+ 2 0.957004 7.87066e-06
	+ 2 104.52 0.000578292
	+---------------- Step 225000 ----- CPU = 2038.3586 (sec) ----------------
	+TotEng = -3234.6686 KinEng = 648.5920 Temp = 300.5375
	+PotEng = -3883.2605 E_bond = 0.9187 E_angle = 2.3833
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5012
	+E_coul = 25434.5578 E_long = -30014.6215 Press = -461.0571
	+Volume = 11046.4199
	+SHAKE stats (type/ave/delta) on step 230000
	+ 2 0.956994 5.00169e-06
	+ 2 104.52 0.000485511
	+---------------- Step 230000 ----- CPU = 2084.0679 (sec) ----------------
	+TotEng = -3373.7802 KinEng = 622.2320 Temp = 288.3231
	+PotEng = -3996.0122 E_bond = 1.5056 E_angle = 2.9749
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.0959
	+E_coul = 25266.1826 E_long = -30014.7712 Press = -501.5000
	+Volume = 11131.5919
	+SHAKE stats (type/ave/delta) on step 235000
	+ 2 0.957 5.24554e-06
	+ 2 104.52 0.00042579
	+---------------- Step 235000 ----- CPU = 2129.7974 (sec) ----------------
	+TotEng = -3337.5913 KinEng = 625.9916 Temp = 290.0652
	+PotEng = -3963.5829 E_bond = 0.3875 E_angle = 1.5871
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.7738
	+E_coul = 25328.5989 E_long = -30015.9301 Press = -767.4166
	+Volume = 11053.1226
	+SHAKE stats (type/ave/delta) on step 240000
	+ 2 0.957062 8.67733e-06
	+ 2 104.52 0.000581563
	+---------------- Step 240000 ----- CPU = 2175.4645 (sec) ----------------
	+TotEng = -3266.6302 KinEng = 676.6519 Temp = 313.5396
	+PotEng = -3943.2821 E_bond = 0.5961 E_angle = 2.2643
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2505
	+E_coul = 25329.5753 E_long = -30016.9683 Press = 423.0248
	+Volume = 10820.6669
	+SHAKE stats (type/ave/delta) on step 245000
	+ 2 0.957005 5.70504e-06
	+ 2 104.52 0.000414264
	+---------------- Step 245000 ----- CPU = 2221.1441 (sec) ----------------
	+TotEng = -3353.3325 KinEng = 619.5937 Temp = 287.1006
	+PotEng = -3972.9263 E_bond = 0.7347 E_angle = 1.2504
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6619
	+E_coul = 25318.1791 E_long = -30017.7524 Press = -698.2671
	+Volume = 11018.4597
	+SHAKE stats (type/ave/delta) on step 250000
	+ 2 0.95702 6.77971e-06
	+ 2 104.52 0.000683484
	+---------------- Step 250000 ----- CPU = 2267.1974 (sec) ----------------
	+TotEng = -3247.1854 KinEng = 639.8384 Temp = 296.4814
	+PotEng = -3887.0238 E_bond = 3.2728 E_angle = 3.1778
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8617
	+E_coul = 25399.2953 E_long = -30010.6313 Press = 498.2658
	+Volume = 10904.7238
	+Loop time of 2267.2 on 6 procs for 250000 steps with 1085 atoms
	+
	+Pair time (%) = 1691.12 (74.5906)
	+Bond time (%) = 0.271087 (0.0119569)
	+Kspce time (%) = 257.97 (11.3784)
	+Neigh time (%) = 65.1134 (2.87198)
	+Comm time (%) = 86.3757 (3.8098)
	+Outpt time (%) = 0.00286106 (0.000126194)
	+Other time (%) = 166.348 (7.33715)
	+
	+Nlocal: 180.833 ave 190 max 168 min
	+Histogram: 1 0 0 0 0 3 0 1 0 1
	+Nghost: 5058.83 ave 5086 max 5042 min
	+Histogram: 1 1 1 1 1 0 0 0 0 1
	+Neighs: 69242 ave 74003 max 66251 min
	+Histogram: 2 2 0 0 0 0 0 0 1 1
	+
	+Total # of neighbors = 415452
	+Ave neighs/atom = 382.905
	+Ave special neighs/atom = 2.00922
	+Neighbor list builds = 19838
	+Dangerous builds = 2399
	+
	+reset_timestep 0
	+
	+variable lambda equal ramp(1.0,0.0)
	+
	+fix fADAPT all adapt/fep 125000 pair lj/cut/tip4p/long/soft lambda 12 34 v_lambda after yes
	+
	+variable dlambda equal -0.002
	+
	+compute cFEP all fep ${temp} pair lj/cut/tip4p/long/soft lambda 12 34 v_dlambda
	+compute cFEP all fep 300 pair lj/cut/tip4p/long/soft lambda 12 34 v_dlambda
	+
	+fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fdti10.lmp
	+
	+# compute cRDF all rdf 100 3 3 3 4 4 4
	+# fix fRDF all ave/time 2000 500 ${nsteps} c_cRDF file rdf.lammps mode vector
	+
	+group owater type 3
	+360 atoms in group owater
	+compute cMSD owater msd
	+fix fMSD owater ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+fix fMSD owater ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+
	+dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	+dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz
	+dump_modify dCONF element C H O H
	+
	+run ${nsteps}
	+run 2500000
	+PPPM initialization ...
	+ G vector (1/distance) = 0.285843
	+ grid = 15 15 15
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0144796
	+ estimated relative force accuracy = 4.36047e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 3696 675
	+FEP settings ...
	+ temperature = 300.000000
	+ tail no
	+ lj/cut/tip4p/long/soft lambda 1-2 3-4
	+SHAKE stats (type/ave/delta) on step 0
	+ 2 0.95702 6.77971e-06
	+ 2 104.52 0.000683484
	+Memory usage per processor = 7.22347 Mbytes
	+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	+TotEng = -3247.2102 KinEng = 639.8384 Temp = 296.4814
	+PotEng = -3887.0486 E_bond = 3.2728 E_angle = 3.1778
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8617
	+E_coul = 27133.0899 E_long = -31744.4508 Press = 495.4427
	+Volume = 10904.7238
	+SHAKE stats (type/ave/delta) on step 5000
	+ 2 0.957006 5.3293e-06
	+ 2 104.52 0.00039328
	+---------------- Step 5000 ----- CPU = 45.6890 (sec) ----------------
	+TotEng = -3328.7892 KinEng = 646.1501 Temp = 299.4060
	+PotEng = -3974.9392 E_bond = 1.0886 E_angle = 1.6626
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7802
	+E_coul = 27003.3807 E_long = -31748.8513 Press = 573.3621
	+Volume = 10840.7839
	+SHAKE stats (type/ave/delta) on step 10000
	+ 2 0.956998 5.46421e-06
	+ 2 104.52 0.000480508
	+---------------- Step 10000 ----- CPU = 90.4528 (sec) ----------------
	+TotEng = -3272.8755 KinEng = 641.2280 Temp = 297.1253
	+PotEng = -3914.1035 E_bond = 2.1268 E_angle = 1.6573
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.6168
	+E_coul = 27157.1307 E_long = -31750.6350 Press = -990.4329
	+Volume = 11054.5810
	+SHAKE stats (type/ave/delta) on step 15000
	+ 2 0.957046 4.61567e-06
	+ 2 104.52 0.000379913
	+---------------- Step 15000 ----- CPU = 135.6481 (sec) ----------------
	+TotEng = -3294.2213 KinEng = 662.7668 Temp = 307.1057
	+PotEng = -3956.9881 E_bond = 1.1292 E_angle = 0.6601
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.5853
	+E_coul = 27020.2692 E_long = -31747.6317 Press = 460.5807
	+Volume = 11072.5695
	+SHAKE stats (type/ave/delta) on step 20000
	+ 2 0.957017 1.17793e-05
	+ 2 104.52 0.00142293
	+---------------- Step 20000 ----- CPU = 181.3286 (sec) ----------------
	+TotEng = -3324.7221 KinEng = 627.9593 Temp = 290.9770
	+PotEng = -3952.6813 E_bond = 1.9203 E_angle = 1.6782
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8177
	+E_coul = 27089.6518 E_long = -31751.7493 Press = -714.1644
	+Volume = 10949.9409
	+SHAKE stats (type/ave/delta) on step 25000
	+ 2 0.957015 1.08998e-05
	+ 2 104.52 0.00084596
	+---------------- Step 25000 ----- CPU = 226.9653 (sec) ----------------
	+TotEng = -3326.6643 KinEng = 624.1091 Temp = 289.1929
	+PotEng = -3950.7734 E_bond = 0.4885 E_angle = 1.0690
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6619
	+E_coul = 27040.9234 E_long = -31750.9162 Press = -72.0574
	+Volume = 11118.6671
	+SHAKE stats (type/ave/delta) on step 30000
	+ 2 0.957021 4.90626e-06
	+ 2 104.52 0.000473692
	+---------------- Step 30000 ----- CPU = 275.2170 (sec) ----------------
	+TotEng = -3294.0655 KinEng = 652.8037 Temp = 302.4891
	+PotEng = -3946.8691 E_bond = 0.9685 E_angle = 0.5764
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1560
	+E_coul = 27085.6421 E_long = -31750.2121 Press = -268.3681
	+Volume = 10949.6104
	+SHAKE stats (type/ave/delta) on step 35000
	+ 2 0.956949 7.6714e-06
	+ 2 104.52 0.000720106
	+---------------- Step 35000 ----- CPU = 323.2652 (sec) ----------------
	+TotEng = -3269.4196 KinEng = 649.7184 Temp = 301.0595
	+PotEng = -3919.1381 E_bond = 0.6630 E_angle = 1.3398
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0998
	+E_coul = 27098.1283 E_long = -31749.3690 Press = -186.1316
	+Volume = 11080.6525
	+SHAKE stats (type/ave/delta) on step 40000
	+ 2 0.957009 5.17228e-06
	+ 2 104.52 0.000421519
	+---------------- Step 40000 ----- CPU = 370.9767 (sec) ----------------
	+TotEng = -3309.5404 KinEng = 622.9128 Temp = 288.6386
	+PotEng = -3932.4532 E_bond = 0.4226 E_angle = 1.1392
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.5519
	+E_coul = 27096.1759 E_long = -31749.7428 Press = -258.8215
	+Volume = 10955.3133
	+SHAKE stats (type/ave/delta) on step 45000
	+ 2 0.957014 1.38139e-05
	+ 2 104.52 0.000841167
	+---------------- Step 45000 ----- CPU = 418.9353 (sec) ----------------
	+TotEng = -3276.4803 KinEng = 635.5688 Temp = 294.5030
	+PotEng = -3912.0491 E_bond = 0.5522 E_angle = 1.4714
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7084
	+E_coul = 27097.9383 E_long = -31751.7195 Press = 375.7500
	+Volume = 10983.9489
	+SHAKE stats (type/ave/delta) on step 50000
	+ 2 0.957023 1.20422e-05
	+ 2 104.52 0.000735749
	+---------------- Step 50000 ----- CPU = 467.4875 (sec) ----------------
	+TotEng = -3285.7677 KinEng = 661.1836 Temp = 306.3721
	+PotEng = -3946.9513 E_bond = 0.9480 E_angle = 0.7063
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4610
	+E_coul = 27097.6302 E_long = -31749.6968 Press = -621.4489
	+Volume = 10944.8194
	+SHAKE stats (type/ave/delta) on step 55000
	+ 2 0.957004 7.24893e-06
	+ 2 104.52 0.000724981
	+---------------- Step 55000 ----- CPU = 514.3149 (sec) ----------------
	+TotEng = -3339.8250 KinEng = 622.8481 Temp = 288.6086
	+PotEng = -3962.6731 E_bond = 0.7279 E_angle = 1.2827
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.3027
	+E_coul = 27033.0247 E_long = -31750.0111 Press = 19.5747
	+Volume = 10929.8899
	+SHAKE stats (type/ave/delta) on step 60000
	+ 2 0.956968 4.5319e-06
	+ 2 104.52 0.000389803
	+---------------- Step 60000 ----- CPU = 562.1307 (sec) ----------------
	+TotEng = -3236.3699 KinEng = 654.3300 Temp = 303.1963
	+PotEng = -3890.6999 E_bond = 0.4361 E_angle = 3.5401
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.7237
	+E_coul = 27174.9538 E_long = -31750.3536 Press = -1003.8314
	+Volume = 11259.7929
	+SHAKE stats (type/ave/delta) on step 65000
	+ 2 0.957002 9.59054e-06
	+ 2 104.52 0.000652025
	+---------------- Step 65000 ----- CPU = 610.9810 (sec) ----------------
	+TotEng = -3358.4575 KinEng = 607.3797 Temp = 281.4410
	+PotEng = -3965.8372 E_bond = 0.7000 E_angle = 1.3040
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.9887
	+E_coul = 27120.4998 E_long = -31750.3296 Press = -1801.2342
	+Volume = 10906.6887
	+SHAKE stats (type/ave/delta) on step 70000
	+ 2 0.956993 9.78417e-06
	+ 2 104.52 0.000905381
	+---------------- Step 70000 ----- CPU = 658.7982 (sec) ----------------
	+TotEng = -3312.1449 KinEng = 652.5030 Temp = 302.3498
	+PotEng = -3964.6479 E_bond = 0.6436 E_angle = 2.0754
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.2935
	+E_coul = 27095.9767 E_long = -31751.6371 Press = -874.7120
	+Volume = 10907.3578
	+SHAKE stats (type/ave/delta) on step 75000
	+ 2 0.957073 1.50218e-05
	+ 2 104.52 0.00162806
	+---------------- Step 75000 ----- CPU = 706.1820 (sec) ----------------
	+TotEng = -3334.2267 KinEng = 638.6677 Temp = 295.9389
	+PotEng = -3972.8945 E_bond = 1.0645 E_angle = 1.3235
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2429
	+E_coul = 27033.4360 E_long = -31749.9613 Press = -515.1539
	+Volume = 11136.2031
	+SHAKE stats (type/ave/delta) on step 80000
	+ 2 0.957003 7.45755e-06
	+ 2 104.52 0.000691201
	+---------------- Step 80000 ----- CPU = 753.2309 (sec) ----------------
	+TotEng = -3335.7725 KinEng = 626.7367 Temp = 290.4104
	+PotEng = -3962.5092 E_bond = 2.8685 E_angle = 0.6226
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.1029
	+E_coul = 27051.2021 E_long = -31750.3053 Press = -601.8767
	+Volume = 11101.0980
	+SHAKE stats (type/ave/delta) on step 85000
	+ 2 0.957029 1.10238e-05
	+ 2 104.52 0.000749527
	+---------------- Step 85000 ----- CPU = 800.5906 (sec) ----------------
	+TotEng = -3330.0000 KinEng = 658.0720 Temp = 304.9303
	+PotEng = -3988.0720 E_bond = 0.6360 E_angle = 1.8798
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.9703
	+E_coul = 26968.1900 E_long = -31750.7482 Press = 1099.8620
	+Volume = 10755.7144
	+SHAKE stats (type/ave/delta) on step 90000
	+ 2 0.95697 1.43365e-05
	+ 2 104.52 0.00170274
	+---------------- Step 90000 ----- CPU = 848.9283 (sec) ----------------
	+TotEng = -3290.7353 KinEng = 663.7198 Temp = 307.5473
	+PotEng = -3954.4552 E_bond = 1.0773 E_angle = 0.9626
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1640
	+E_coul = 27019.8799 E_long = -31747.5389 Press = 368.1956
	+Volume = 11022.6419
	+SHAKE stats (type/ave/delta) on step 95000
	+ 2 0.957065 5.92725e-06
	+ 2 104.52 0.000480869
	+---------------- Step 95000 ----- CPU = 896.1188 (sec) ----------------
	+TotEng = -3340.7689 KinEng = 665.1563 Temp = 308.2129
	+PotEng = -4005.9252 E_bond = 1.7026 E_angle = 2.2508
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.0961
	+E_coul = 26936.3642 E_long = -31749.3389 Press = 310.9459
	+Volume = 11195.5041
	+SHAKE stats (type/ave/delta) on step 100000
	+ 2 0.956972 1.18928e-05
	+ 2 104.52 0.000908584
	+---------------- Step 100000 ----- CPU = 943.8463 (sec) ----------------
	+TotEng = -3290.4582 KinEng = 648.3201 Temp = 300.4115
	+PotEng = -3938.7783 E_bond = 1.9880 E_angle = 2.5035
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.5188
	+E_coul = 27054.5048 E_long = -31747.2934 Press = 349.6091
	+Volume = 10848.1692
	+SHAKE stats (type/ave/delta) on step 105000
	+ 2 0.957001 4.46887e-06
	+ 2 104.52 0.000464883
	+---------------- Step 105000 ----- CPU = 992.1164 (sec) ----------------
	+TotEng = -3261.0482 KinEng = 645.6134 Temp = 299.1573
	+PotEng = -3906.6616 E_bond = 1.4367 E_angle = 2.4828
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6452
	+E_coul = 27115.5333 E_long = -31745.7595 Press = 60.0830
	+Volume = 10908.8270
	+SHAKE stats (type/ave/delta) on step 110000
	+ 2 0.957008 5.08991e-06
	+ 2 104.52 0.000400631
	+---------------- Step 110000 ----- CPU = 1040.7845 (sec) ----------------
	+TotEng = -3290.5446 KinEng = 655.2759 Temp = 303.6346
	+PotEng = -3945.8205 E_bond = 0.7073 E_angle = 3.2320
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2193
	+E_coul = 27079.4973 E_long = -31747.4764 Press = -348.9313
	+Volume = 10927.3663
	+SHAKE stats (type/ave/delta) on step 115000
	+ 2 0.957073 1.31114e-05
	+ 2 104.52 0.000994278
	+---------------- Step 115000 ----- CPU = 1088.5669 (sec) ----------------
	+TotEng = -3247.8019 KinEng = 645.3595 Temp = 299.0397
	+PotEng = -3893.1614 E_bond = 1.0227 E_angle = 1.8394
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3768
	+E_coul = 27135.9720 E_long = -31748.3723 Press = -139.1882
	+Volume = 10988.9364
	+SHAKE stats (type/ave/delta) on step 120000
	+ 2 0.956963 1.22407e-05
	+ 2 104.52 0.00101767
	+---------------- Step 120000 ----- CPU = 1136.4296 (sec) ----------------
	+TotEng = -3326.2075 KinEng = 667.8754 Temp = 309.4729
	+PotEng = -3994.0829 E_bond = 0.9796 E_angle = 0.4938
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.0574
	+E_coul = 26979.1482 E_long = -31750.7620 Press = 867.0909
	+Volume = 10691.9496
	+SHAKE stats (type/ave/delta) on step 125000
	+ 2 0.956969 8.48042e-06
	+ 2 104.52 0.000652829
	+---------------- Step 125000 ----- CPU = 1184.1181 (sec) ----------------
	+TotEng = -3369.6461 KinEng = 607.1935 Temp = 281.3547
	+PotEng = -3976.8396 E_bond = 1.7253 E_angle = 1.3966
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.5606
	+E_coul = 26979.1901 E_long = -31749.7123 Press = 784.3956
	+Volume = 11023.8388
	+SHAKE stats (type/ave/delta) on step 130000
	+ 2 0.957029 6.86644e-06
	+ 2 104.52 0.000546896
	+---------------- Step 130000 ----- CPU = 1229.7943 (sec) ----------------
	+TotEng = -3346.1426 KinEng = 625.7103 Temp = 289.9349
	+PotEng = -3971.8529 E_bond = 2.4196 E_angle = 0.7407
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.9254
	+E_coul = 26960.4332 E_long = -31747.3718 Press = 851.4283
	+Volume = 11158.2507
	+SHAKE stats (type/ave/delta) on step 135000
	+ 2 0.956942 4.56997e-06
	+ 2 104.52 0.000484739
	+---------------- Step 135000 ----- CPU = 1275.4857 (sec) ----------------
	+TotEng = -3234.1378 KinEng = 663.7213 Temp = 307.5480
	+PotEng = -3897.8591 E_bond = 2.0042 E_angle = 1.0686
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7954
	+E_coul = 27137.0489 E_long = -31749.7761 Press = -195.4821
	+Volume = 10964.9293
	+SHAKE stats (type/ave/delta) on step 140000
	+ 2 0.957003 4.30005e-06
	+ 2 104.52 0.000441202
	+---------------- Step 140000 ----- CPU = 1320.9873 (sec) ----------------
	+TotEng = -3277.0723 KinEng = 658.5756 Temp = 305.1636
	+PotEng = -3935.6480 E_bond = 1.2870 E_angle = 1.4595
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.9399
	+E_coul = 27099.3142 E_long = -31749.6487 Press = -335.4152
	+Volume = 10970.6644
	+SHAKE stats (type/ave/delta) on step 145000
	+ 2 0.95702 5.30404e-06
	+ 2 104.52 0.000343794
	+---------------- Step 145000 ----- CPU = 1366.4890 (sec) ----------------
	+TotEng = -3222.4427 KinEng = 686.1301 Temp = 317.9315
	+PotEng = -3908.5728 E_bond = 1.6011 E_angle = 1.2112
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5763
	+E_coul = 27146.1309 E_long = -31749.0922 Press = -580.1974
	+Volume = 11099.5163
	+SHAKE stats (type/ave/delta) on step 150000
	+ 2 0.956995 1.10593e-05
	+ 2 104.52 0.001621
	+---------------- Step 150000 ----- CPU = 1411.4828 (sec) ----------------
	+TotEng = -3338.3437 KinEng = 622.0886 Temp = 288.2567
	+PotEng = -3960.4323 E_bond = 0.9418 E_angle = 1.1907
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3046
	+E_coul = 27052.3009 E_long = -31751.1703 Press = -243.5676
	+Volume = 11029.6355
	+SHAKE stats (type/ave/delta) on step 155000
	+ 2 0.956935 6.66765e-06
	+ 2 104.52 0.000992935
	+---------------- Step 155000 ----- CPU = 1458.5227 (sec) ----------------
	+TotEng = -3327.5144 KinEng = 628.3036 Temp = 291.1365
	+PotEng = -3955.8179 E_bond = 1.1414 E_angle = 1.0733
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.3621
	+E_coul = 27032.5428 E_long = -31747.9375 Press = -25.4005
	+Volume = 11021.1240
	+SHAKE stats (type/ave/delta) on step 160000
	+ 2 0.956993 7.36367e-06
	+ 2 104.52 0.000778261
	+---------------- Step 160000 ----- CPU = 1506.8274 (sec) ----------------
	+TotEng = -3230.2194 KinEng = 660.0671 Temp = 305.8548
	+PotEng = -3890.2866 E_bond = 1.0473 E_angle = 1.7241
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6471
	+E_coul = 27115.4422 E_long = -31747.1473 Press = 369.1288
	+Volume = 11095.2683
	+SHAKE stats (type/ave/delta) on step 165000
	+ 2 0.957046 4.8178e-06
	+ 2 104.52 0.000470275
	+---------------- Step 165000 ----- CPU = 1556.2376 (sec) ----------------
	+TotEng = -3347.1770 KinEng = 606.1281 Temp = 280.8611
	+PotEng = -3953.3051 E_bond = 1.2118 E_angle = 0.8073
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2242
	+E_coul = 27083.2335 E_long = -31751.7818 Press = -1137.7944
	+Volume = 11262.4202
	+SHAKE stats (type/ave/delta) on step 170000
	+ 2 0.956992 5.46091e-06
	+ 2 104.52 0.000395393
	+---------------- Step 170000 ----- CPU = 1604.8346 (sec) ----------------
	+TotEng = -3325.7139 KinEng = 624.8087 Temp = 289.5171
	+PotEng = -3950.5226 E_bond = 0.7709 E_angle = 1.0498
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5154
	+E_coul = 27043.4095 E_long = -31748.2682 Press = 109.4759
	+Volume = 11041.9061
	+SHAKE stats (type/ave/delta) on step 175000
	+ 2 0.956958 4.96276e-06
	+ 2 104.52 0.000459165
	+---------------- Step 175000 ----- CPU = 1653.1025 (sec) ----------------
	+TotEng = -3291.1527 KinEng = 657.5078 Temp = 304.6688
	+PotEng = -3948.6605 E_bond = 0.9916 E_angle = 3.6192
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.3226
	+E_coul = 26994.3911 E_long = -31746.9851 Press = 932.0161
	+Volume = 11100.7241
	+SHAKE stats (type/ave/delta) on step 180000
	+ 2 0.957024 7.4436e-06
	+ 2 104.52 0.000775609
	+---------------- Step 180000 ----- CPU = 1701.8371 (sec) ----------------
	+TotEng = -3272.3691 KinEng = 654.0577 Temp = 303.0702
	+PotEng = -3926.4268 E_bond = 0.3313 E_angle = 0.7128
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3180
	+E_coul = 27056.7865 E_long = -31750.5753 Press = 679.3884
	+Volume = 11084.5732
	+SHAKE stats (type/ave/delta) on step 185000
	+ 2 0.956997 5.20189e-06
	+ 2 104.52 0.000449568
	+---------------- Step 185000 ----- CPU = 1750.3635 (sec) ----------------
	+TotEng = -3322.2657 KinEng = 627.6668 Temp = 290.8414
	+PotEng = -3949.9325 E_bond = 1.9822 E_angle = 0.3252
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7149
	+E_coul = 27079.7376 E_long = -31747.6924 Press = -667.0362
	+Volume = 11043.3960
	+SHAKE stats (type/ave/delta) on step 190000
	+ 2 0.957022 6.24639e-06
	+ 2 104.52 0.000420586
	+---------------- Step 190000 ----- CPU = 1799.5411 (sec) ----------------
	+TotEng = -3275.7210 KinEng = 666.9271 Temp = 309.0334
	+PotEng = -3942.6481 E_bond = 0.2902 E_angle = 0.4664
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4867
	+E_coul = 27071.7353 E_long = -31750.6267 Press = -370.8971
	+Volume = 11117.6373
	+SHAKE stats (type/ave/delta) on step 195000
	+ 2 0.957018 5.36032e-06
	+ 2 104.52 0.000518591
	+---------------- Step 195000 ----- CPU = 1848.3289 (sec) ----------------
	+TotEng = -3353.7421 KinEng = 626.3395 Temp = 290.2264
	+PotEng = -3980.0815 E_bond = 0.4161 E_angle = 0.4946
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.3556
	+E_coul = 27023.5625 E_long = -31747.9102 Press = -169.4176
	+Volume = 10886.3999
	+SHAKE stats (type/ave/delta) on step 200000
	+ 2 0.957014 6.28349e-06
	+ 2 104.52 0.000535107
	+---------------- Step 200000 ----- CPU = 1897.4928 (sec) ----------------
	+TotEng = -3345.2895 KinEng = 612.1480 Temp = 283.6505
	+PotEng = -3957.4374 E_bond = 0.3691 E_angle = 1.0967
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.6137
	+E_coul = 27049.3334 E_long = -31749.8503 Press = -70.4500
	+Volume = 10987.3856
	+SHAKE stats (type/ave/delta) on step 205000
	+ 2 0.957007 4.79586e-06
	+ 2 104.52 0.000485412
	+---------------- Step 205000 ----- CPU = 1945.9558 (sec) ----------------
	+TotEng = -3292.5795 KinEng = 647.8945 Temp = 300.2143
	+PotEng = -3940.4740 E_bond = 1.7038 E_angle = 2.4070
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5687
	+E_coul = 27060.5998 E_long = -31750.7533 Press = -600.3070
	+Volume = 11320.2093
	+SHAKE stats (type/ave/delta) on step 210000
	+ 2 0.95693 5.60052e-06
	+ 2 104.52 0.00041251
	+---------------- Step 210000 ----- CPU = 1993.9577 (sec) ----------------
	+TotEng = -3320.0188 KinEng = 628.7497 Temp = 291.3432
	+PotEng = -3948.7685 E_bond = 0.5943 E_angle = 2.0010
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5023
	+E_coul = 27083.1230 E_long = -31751.9890 Press = -485.7910
	+Volume = 10967.5934
	+SHAKE stats (type/ave/delta) on step 215000
	+ 2 0.956989 1.26509e-05
	+ 2 104.52 0.000898602
	+---------------- Step 215000 ----- CPU = 2042.2405 (sec) ----------------
	+TotEng = -3266.4219 KinEng = 660.9972 Temp = 306.2857
	+PotEng = -3927.4191 E_bond = 0.4672 E_angle = 1.0278
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7423
	+E_coul = 27086.1920 E_long = -31745.8484 Press = -264.2995
	+Volume = 11238.7921
	+SHAKE stats (type/ave/delta) on step 220000
	+ 2 0.956891 7.35901e-06
	+ 2 104.52 0.000614334
	+---------------- Step 220000 ----- CPU = 2091.0619 (sec) ----------------
	+TotEng = -3265.6552 KinEng = 657.8149 Temp = 304.8112
	+PotEng = -3923.4702 E_bond = 0.9198 E_angle = 0.7419
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.4101
	+E_coul = 27108.5515 E_long = -31749.0935 Press = 62.6629
	+Volume = 10969.5615
	+SHAKE stats (type/ave/delta) on step 225000
	+ 2 0.957012 9.19435e-06
	+ 2 104.52 0.000581163
	+---------------- Step 225000 ----- CPU = 2139.2917 (sec) ----------------
	+TotEng = -3310.6139 KinEng = 656.0693 Temp = 304.0023
	+PotEng = -3966.6832 E_bond = 1.6220 E_angle = 0.8703
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.7102
	+E_coul = 26979.6206 E_long = -31748.5063 Press = 576.4573
	+Volume = 11127.3204
	+SHAKE stats (type/ave/delta) on step 230000
	+ 2 0.95704 7.77158e-06
	+ 2 104.52 0.000630951
	+---------------- Step 230000 ----- CPU = 2187.4040 (sec) ----------------
	+TotEng = -3383.7164 KinEng = 655.0778 Temp = 303.5429
	+PotEng = -4038.7942 E_bond = 0.8227 E_angle = 0.9987
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 863.2931
	+E_coul = 26846.1844 E_long = -31750.0931 Press = 1740.9036
	+Volume = 10903.8076
	+SHAKE stats (type/ave/delta) on step 235000
	+ 2 0.957018 6.24246e-06
	+ 2 104.52 0.000403646
	+---------------- Step 235000 ----- CPU = 2235.1600 (sec) ----------------
	+TotEng = -3266.4215 KinEng = 685.0196 Temp = 317.4169
	+PotEng = -3951.4411 E_bond = 0.9463 E_angle = 4.2776
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.9400
	+E_coul = 26993.8657 E_long = -31747.4706 Press = 1273.1553
	+Volume = 10968.4652
	+SHAKE stats (type/ave/delta) on step 240000
	+ 2 0.957024 4.56796e-06
	+ 2 104.52 0.000493475
	+---------------- Step 240000 ----- CPU = 2283.2573 (sec) ----------------
	+TotEng = -3279.6315 KinEng = 662.3536 Temp = 306.9142
	+PotEng = -3941.9851 E_bond = 0.5754 E_angle = 2.1602
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6550
	+E_coul = 27099.5533 E_long = -31749.9290 Press = -636.6149
	+Volume = 11028.5031
	+SHAKE stats (type/ave/delta) on step 245000
	+ 2 0.95698 8.8357e-06
	+ 2 104.52 0.000620858
	+---------------- Step 245000 ----- CPU = 2331.0537 (sec) ----------------
	+TotEng = -3352.4158 KinEng = 633.2722 Temp = 293.4388
	+PotEng = -3985.6880 E_bond = 1.0328 E_angle = 1.0634
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2770
	+E_coul = 27005.9696 E_long = -31752.0307 Press = -27.3091
	+Volume = 11078.1248
	+SHAKE stats (type/ave/delta) on step 250000
	+ 2 0.956981 7.45741e-06
	+ 2 104.52 0.000469078
	+---------------- Step 250000 ----- CPU = 2378.9346 (sec) ----------------
	+TotEng = -3292.1192 KinEng = 653.8512 Temp = 302.9745
	+PotEng = -3945.9704 E_bond = 0.0910 E_angle = 1.9782
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7833
	+E_coul = 27044.3551 E_long = -31748.1782 Press = 517.3284
	+Volume = 10927.5805
	+SHAKE stats (type/ave/delta) on step 255000
	+ 2 0.956934 9.361e-06
	+ 2 104.52 0.00071429
	+---------------- Step 255000 ----- CPU = 2425.6750 (sec) ----------------
	+TotEng = -3334.9975 KinEng = 659.1450 Temp = 305.4275
	+PotEng = -3994.1425 E_bond = 1.0075 E_angle = 1.0610
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1365
	+E_coul = 27020.1084 E_long = -31751.4559 Press = -724.5508
	+Volume = 11073.3493
	+SHAKE stats (type/ave/delta) on step 260000
	+ 2 0.956943 1.86214e-05
	+ 2 104.52 0.00190242
	+---------------- Step 260000 ----- CPU = 2471.2375 (sec) ----------------
	+TotEng = -3263.2816 KinEng = 641.6661 Temp = 297.3283
	+PotEng = -3904.9477 E_bond = 2.7691 E_angle = 1.9615
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6586
	+E_coul = 27123.6505 E_long = -31745.9873 Press = -424.6986
	+Volume = 11036.8358
	+SHAKE stats (type/ave/delta) on step 265000
	+ 2 0.957024 6.72792e-06
	+ 2 104.52 0.000577036
	+---------------- Step 265000 ----- CPU = 2517.3592 (sec) ----------------
	+TotEng = -3252.3239 KinEng = 669.2865 Temp = 310.1267
	+PotEng = -3921.6104 E_bond = 0.9275 E_angle = 1.0022
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7141
	+E_coul = 27119.7593 E_long = -31750.0135 Press = -781.2370
	+Volume = 11085.2690
	+SHAKE stats (type/ave/delta) on step 270000
	+ 2 0.957009 4.77745e-06
	+ 2 104.52 0.000462287
	+---------------- Step 270000 ----- CPU = 2563.4102 (sec) ----------------
	+TotEng = -3283.9143 KinEng = 620.5400 Temp = 287.5391
	+PotEng = -3904.4543 E_bond = 2.0535 E_angle = 2.9443
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0589
	+E_coul = 27120.4990 E_long = -31751.0100 Press = -255.6552
	+Volume = 11027.6826
	+SHAKE stats (type/ave/delta) on step 275000
	+ 2 0.956961 4.62823e-06
	+ 2 104.52 0.000472888
	+---------------- Step 275000 ----- CPU = 2609.0575 (sec) ----------------
	+TotEng = -3330.9557 KinEng = 644.5017 Temp = 298.6422
	+PotEng = -3975.4574 E_bond = 2.9454 E_angle = 3.7035
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9219
	+E_coul = 27005.4981 E_long = -31751.5263 Press = -143.6383
	+Volume = 11039.7976
	+SHAKE stats (type/ave/delta) on step 280000
	+ 2 0.957042 8.62034e-06
	+ 2 104.52 0.000751147
	+---------------- Step 280000 ----- CPU = 2657.5184 (sec) ----------------
	+TotEng = -3342.0853 KinEng = 643.1368 Temp = 298.0098
	+PotEng = -3985.2221 E_bond = 2.1526 E_angle = 1.0425
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.2769
	+E_coul = 26958.3312 E_long = -31750.0253 Press = 718.8800
	+Volume = 11192.2348
	+SHAKE stats (type/ave/delta) on step 285000
	+ 2 0.956979 8.35483e-06
	+ 2 104.52 0.000501818
	+---------------- Step 285000 ----- CPU = 2705.8596 (sec) ----------------
	+TotEng = -3368.5605 KinEng = 610.5378 Temp = 282.9044
	+PotEng = -3979.0984 E_bond = 1.1167 E_angle = 0.8412
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.9234
	+E_coul = 26972.8575 E_long = -31749.8373 Press = 760.5359
	+Volume = 10887.8174
	+SHAKE stats (type/ave/delta) on step 290000
	+ 2 0.956978 5.9524e-06
	+ 2 104.52 0.000495056
	+---------------- Step 290000 ----- CPU = 2754.2603 (sec) ----------------
	+TotEng = -3305.0463 KinEng = 638.7748 Temp = 295.9885
	+PotEng = -3943.8211 E_bond = 1.0270 E_angle = 0.9491
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4449
	+E_coul = 27036.7917 E_long = -31748.0338 Press = 122.1167
	+Volume = 11093.0372
	+SHAKE stats (type/ave/delta) on step 295000
	+ 2 0.95703 7.44122e-06
	+ 2 104.52 0.000436681
	+---------------- Step 295000 ----- CPU = 2802.5912 (sec) ----------------
	+TotEng = -3179.4777 KinEng = 705.4471 Temp = 326.8825
	+PotEng = -3884.9249 E_bond = 2.6894 E_angle = 1.4273
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.2326
	+E_coul = 27161.6732 E_long = -31748.9474 Press = -552.6314
	+Volume = 11227.0467
	+SHAKE stats (type/ave/delta) on step 300000
	+ 2 0.956928 1.09209e-05
	+ 2 104.52 0.000801304
	+---------------- Step 300000 ----- CPU = 2851.2558 (sec) ----------------
	+TotEng = -3321.9317 KinEng = 671.0667 Temp = 310.9516
	+PotEng = -3992.9984 E_bond = 0.4412 E_angle = 2.1751
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8605
	+E_coul = 27004.5044 E_long = -31750.9796 Press = 163.3873
	+Volume = 10735.6887
	+SHAKE stats (type/ave/delta) on step 305000
	+ 2 0.95697 9.19645e-06
	+ 2 104.52 0.000729526
	+---------------- Step 305000 ----- CPU = 2899.8857 (sec) ----------------
	+TotEng = -3274.3677 KinEng = 661.0894 Temp = 306.3285
	+PotEng = -3935.4571 E_bond = 0.9514 E_angle = 2.2141
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.9085
	+E_coul = 27127.6399 E_long = -31749.1710 Press = -995.4156
	+Volume = 10923.0223
	+SHAKE stats (type/ave/delta) on step 310000
	+ 2 0.957 8.11489e-06
	+ 2 104.52 0.000882888
	+---------------- Step 310000 ----- CPU = 2947.8450 (sec) ----------------
	+TotEng = -3261.6237 KinEng = 648.5459 Temp = 300.5162
	+PotEng = -3910.1696 E_bond = 0.4482 E_angle = 3.0468
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4580
	+E_coul = 27098.1739 E_long = -31748.2965 Press = 584.2417
	+Volume = 10895.4264
	+SHAKE stats (type/ave/delta) on step 315000
	+ 2 0.957031 8.61433e-06
	+ 2 104.52 0.000613011
	+---------------- Step 315000 ----- CPU = 2994.7391 (sec) ----------------
	+TotEng = -3274.2924 KinEng = 636.8310 Temp = 295.0879
	+PotEng = -3911.1235 E_bond = 1.6545 E_angle = 1.6024
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.4381
	+E_coul = 27035.8176 E_long = -31747.6359 Press = 1332.0208
	+Volume = 11029.3418
	+SHAKE stats (type/ave/delta) on step 320000
	+ 2 0.956965 6.61774e-06
	+ 2 104.52 0.000389234
	+---------------- Step 320000 ----- CPU = 3042.2193 (sec) ----------------
	+TotEng = -3283.0436 KinEng = 655.7666 Temp = 303.8620
	+PotEng = -3938.8102 E_bond = 0.7906 E_angle = 1.0132
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.9311
	+E_coul = 27028.4820 E_long = -31750.0271 Press = 775.9268
	+Volume = 10932.8224
	+SHAKE stats (type/ave/delta) on step 325000
	+ 2 0.957008 7.97058e-06
	+ 2 104.52 0.000634735
	+---------------- Step 325000 ----- CPU = 3090.2937 (sec) ----------------
	+TotEng = -3336.9447 KinEng = 616.5134 Temp = 285.6733
	+PotEng = -3953.4580 E_bond = 1.3760 E_angle = 2.9968
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5853
	+E_coul = 27029.3635 E_long = -31747.7797 Press = 248.8050
	+Volume = 11072.0321
	+SHAKE stats (type/ave/delta) on step 330000
	+ 2 0.957034 8.52382e-06
	+ 2 104.52 0.000656581
	+---------------- Step 330000 ----- CPU = 3138.2804 (sec) ----------------
	+TotEng = -3330.6853 KinEng = 636.0576 Temp = 294.7295
	+PotEng = -3966.7429 E_bond = 0.5342 E_angle = 3.3002
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7484
	+E_coul = 27045.0678 E_long = -31750.3934 Press = -300.7077
	+Volume = 10948.2151
	+SHAKE stats (type/ave/delta) on step 335000
	+ 2 0.957064 4.98434e-06
	+ 2 104.52 0.000387362
	+---------------- Step 335000 ----- CPU = 3186.9235 (sec) ----------------
	+TotEng = -3261.6421 KinEng = 656.6228 Temp = 304.2588
	+PotEng = -3918.2649 E_bond = 1.4537 E_angle = 1.8371
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9197
	+E_coul = 27130.1701 E_long = -31747.6456 Press = -521.0231
	+Volume = 11073.2272
	+SHAKE stats (type/ave/delta) on step 340000
	+ 2 0.956994 5.41777e-06
	+ 2 104.52 0.000497943
	+---------------- Step 340000 ----- CPU = 3234.4648 (sec) ----------------
	+TotEng = -3298.4111 KinEng = 617.3770 Temp = 286.0735
	+PotEng = -3915.7882 E_bond = 0.2042 E_angle = 2.3615
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.8125
	+E_coul = 27073.7001 E_long = -31749.8665 Press = 378.7470
	+Volume = 11016.7251
	+SHAKE stats (type/ave/delta) on step 345000
	+ 2 0.957008 9.11994e-06
	+ 2 104.52 0.000624699
	+---------------- Step 345000 ----- CPU = 3282.8009 (sec) ----------------
	+TotEng = -3333.8249 KinEng = 621.1502 Temp = 287.8218
	+PotEng = -3954.9751 E_bond = 0.5810 E_angle = 1.1151
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.8840
	+E_coul = 27000.5272 E_long = -31749.0823 Press = 1228.1792
	+Volume = 10711.7871
	+SHAKE stats (type/ave/delta) on step 350000
	+ 2 0.957005 7.34847e-06
	+ 2 104.52 0.000751973
	+---------------- Step 350000 ----- CPU = 3331.3320 (sec) ----------------
	+TotEng = -3292.6960 KinEng = 642.0544 Temp = 297.5082
	+PotEng = -3934.7504 E_bond = 0.6312 E_angle = 0.8597
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.5802
	+E_coul = 27108.1131 E_long = -31750.9345 Press = -582.0475
	+Volume = 11054.8495
	+SHAKE stats (type/ave/delta) on step 355000
	+ 2 0.957 6.92278e-06
	+ 2 104.52 0.000616718
	+---------------- Step 355000 ----- CPU = 3378.1056 (sec) ----------------
	+TotEng = -3270.0417 KinEng = 637.5996 Temp = 295.4440
	+PotEng = -3907.6413 E_bond = 1.0201 E_angle = 1.9555
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.0794
	+E_coul = 27117.0813 E_long = -31750.7776 Press = 142.2478
	+Volume = 10912.8212
	+SHAKE stats (type/ave/delta) on step 360000
	+ 2 0.957039 6.96565e-06
	+ 2 104.52 0.000591875
	+---------------- Step 360000 ----- CPU = 3424.7508 (sec) ----------------
	+TotEng = -3399.5568 KinEng = 618.1774 Temp = 286.4443
	+PotEng = -4017.7342 E_bond = 1.5462 E_angle = 1.4477
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9659
	+E_coul = 26928.4846 E_long = -31751.1786 Press = 772.5393
	+Volume = 10909.4803
	+SHAKE stats (type/ave/delta) on step 365000
	+ 2 0.957009 4.56603e-06
	+ 2 104.52 0.000433312
	+---------------- Step 365000 ----- CPU = 3471.5987 (sec) ----------------
	+TotEng = -3287.5736 KinEng = 674.6592 Temp = 312.6163
	+PotEng = -3962.2328 E_bond = 0.9587 E_angle = 2.6947
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0727
	+E_coul = 27073.4764 E_long = -31752.4353 Press = -508.2948
	+Volume = 11132.4568
	+SHAKE stats (type/ave/delta) on step 370000
	+ 2 0.956932 6.08915e-06
	+ 2 104.52 0.000433611
	+---------------- Step 370000 ----- CPU = 3518.8150 (sec) ----------------
	+TotEng = -3327.8885 KinEng = 642.7068 Temp = 297.8105
	+PotEng = -3970.5953 E_bond = 0.4921 E_angle = 1.2832
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.2375
	+E_coul = 27056.6075 E_long = -31752.2156 Press = -100.4839
	+Volume = 10883.9428
	+SHAKE stats (type/ave/delta) on step 375000
	+ 2 0.957039 7.89585e-06
	+ 2 104.52 0.000652752
	+---------------- Step 375000 ----- CPU = 3566.6993 (sec) ----------------
	+TotEng = -3263.1497 KinEng = 650.4043 Temp = 301.3773
	+PotEng = -3913.5540 E_bond = 2.9221 E_angle = 2.1629
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5396
	+E_coul = 27112.7688 E_long = -31748.9474 Press = -190.5868
	+Volume = 10966.1699
	+SHAKE stats (type/ave/delta) on step 380000
	+ 2 0.95696 6.12165e-06
	+ 2 104.52 0.000394455
	+---------------- Step 380000 ----- CPU = 3612.6426 (sec) ----------------
	+TotEng = -3324.8790 KinEng = 616.4880 Temp = 285.6615
	+PotEng = -3941.3671 E_bond = 2.6669 E_angle = 0.9145
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8742
	+E_coul = 27031.2859 E_long = -31750.1086 Press = 776.5821
	+Volume = 10838.4121
	+SHAKE stats (type/ave/delta) on step 385000
	+ 2 0.957001 7.0625e-06
	+ 2 104.52 0.000861248
	+---------------- Step 385000 ----- CPU = 3657.8365 (sec) ----------------
	+TotEng = -3278.1163 KinEng = 661.6048 Temp = 306.5672
	+PotEng = -3939.7210 E_bond = 1.2135 E_angle = 1.5764
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1629
	+E_coul = 27052.7951 E_long = -31747.4690 Press = -169.6840
	+Volume = 11386.3478
	+SHAKE stats (type/ave/delta) on step 390000
	+ 2 0.957002 1.0713e-05
	+ 2 104.52 0.000683249
	+---------------- Step 390000 ----- CPU = 3704.0165 (sec) ----------------
	+TotEng = -3267.7720 KinEng = 626.2092 Temp = 290.1660
	+PotEng = -3893.9812 E_bond = 1.8657 E_angle = 2.7700
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.3409
	+E_coul = 27091.4602 E_long = -31750.4181 Press = 880.6337
	+Volume = 10851.7573
	+SHAKE stats (type/ave/delta) on step 395000
	+ 2 0.956974 8.09384e-06
	+ 2 104.52 0.00056612
	+---------------- Step 395000 ----- CPU = 3749.8850 (sec) ----------------
	+TotEng = -3263.9410 KinEng = 656.1233 Temp = 304.0273
	+PotEng = -3920.0643 E_bond = 1.1398 E_angle = 2.4527
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7487
	+E_coul = 27068.6027 E_long = -31749.0082 Press = 607.4166
	+Volume = 11006.0441
	+SHAKE stats (type/ave/delta) on step 400000
	+ 2 0.956955 1.24119e-05
	+ 2 104.52 0.00105207
	+---------------- Step 400000 ----- CPU = 3794.9590 (sec) ----------------
	+TotEng = -3318.4945 KinEng = 646.2975 Temp = 299.4743
	+PotEng = -3964.7920 E_bond = 0.3614 E_angle = 1.2428
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7450
	+E_coul = 27056.7740 E_long = -31750.9152 Press = -408.1886
	+Volume = 10914.7556
	+SHAKE stats (type/ave/delta) on step 405000
	+ 2 0.957002 8.08105e-06
	+ 2 104.52 0.000768119
	+---------------- Step 405000 ----- CPU = 3842.8194 (sec) ----------------
	+TotEng = -3293.6700 KinEng = 665.4986 Temp = 308.3715
	+PotEng = -3959.1686 E_bond = 1.0975 E_angle = 1.1811
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4164
	+E_coul = 27043.5475 E_long = -31748.4110 Press = -528.5450
	+Volume = 11224.4591
	+SHAKE stats (type/ave/delta) on step 410000
	+ 2 0.957008 2.37257e-05
	+ 2 104.52 0.00199547
	+---------------- Step 410000 ----- CPU = 3890.8184 (sec) ----------------
	+TotEng = -3310.9998 KinEng = 679.6436 Temp = 314.9259
	+PotEng = -3990.6434 E_bond = 0.6358 E_angle = 0.2885
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.8299
	+E_coul = 27019.1440 E_long = -31750.5415 Press = -387.4516
	+Volume = 11199.8948
	+SHAKE stats (type/ave/delta) on step 415000
	+ 2 0.957036 5.54224e-06
	+ 2 104.52 0.000653227
	+---------------- Step 415000 ----- CPU = 3938.1779 (sec) ----------------
	+TotEng = -3239.4325 KinEng = 664.4673 Temp = 307.8936
	+PotEng = -3903.8998 E_bond = 0.7249 E_angle = 1.9993
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5357
	+E_coul = 27099.6052 E_long = -31747.7649 Press = 471.8889
	+Volume = 10921.0991
	+SHAKE stats (type/ave/delta) on step 420000
	+ 2 0.957047 8.2591e-06
	+ 2 104.52 0.000611352
	+---------------- Step 420000 ----- CPU = 3985.6679 (sec) ----------------
	+TotEng = -3306.7445 KinEng = 640.1817 Temp = 296.6405
	+PotEng = -3946.9262 E_bond = 0.2179 E_angle = 0.9053
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.0904
	+E_coul = 27023.5488 E_long = -31747.6886 Press = 543.6484
	+Volume = 11052.8836
	+SHAKE stats (type/ave/delta) on step 425000
	+ 2 0.956983 5.91051e-06
	+ 2 104.52 0.000438515
	+---------------- Step 425000 ----- CPU = 4033.3512 (sec) ----------------
	+TotEng = -3226.3218 KinEng = 655.7716 Temp = 303.8643
	+PotEng = -3882.0934 E_bond = 0.6854 E_angle = 2.1388
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.4523
	+E_coul = 27194.1972 E_long = -31746.5673 Press = -875.1454
	+Volume = 11021.6694
	+SHAKE stats (type/ave/delta) on step 430000
	+ 2 0.957017 6.27754e-06
	+ 2 104.52 0.000846217
	+---------------- Step 430000 ----- CPU = 4081.6674 (sec) ----------------
	+TotEng = -3317.0833 KinEng = 662.5613 Temp = 307.0105
	+PotEng = -3979.6446 E_bond = 1.0053 E_angle = 3.4421
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2793
	+E_coul = 27011.2955 E_long = -31751.6668 Press = -31.5796
	+Volume = 11045.6413
	+SHAKE stats (type/ave/delta) on step 435000
	+ 2 0.956958 6.67084e-06
	+ 2 104.52 0.000420311
	+---------------- Step 435000 ----- CPU = 4131.3089 (sec) ----------------
	+TotEng = -3194.9213 KinEng = 669.1359 Temp = 310.0569
	+PotEng = -3864.0571 E_bond = 1.4634 E_angle = 1.0099
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0665
	+E_coul = 27183.4780 E_long = -31750.0750 Press = 136.4888
	+Volume = 11064.3028
	+SHAKE stats (type/ave/delta) on step 440000
	+ 2 0.956941 6.82295e-06
	+ 2 104.52 0.0006663
	+---------------- Step 440000 ----- CPU = 4180.1152 (sec) ----------------
	+TotEng = -3297.8755 KinEng = 648.7666 Temp = 300.6184
	+PotEng = -3946.6421 E_bond = 0.3222 E_angle = 2.5476
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0648
	+E_coul = 27070.7696 E_long = -31750.3463 Press = 173.7186
	+Volume = 10899.0980
	+SHAKE stats (type/ave/delta) on step 445000
	+ 2 0.957072 1.34671e-05
	+ 2 104.52 0.00114004
	+---------------- Step 445000 ----- CPU = 4228.3470 (sec) ----------------
	+TotEng = -3319.3102 KinEng = 635.0564 Temp = 294.2656
	+PotEng = -3954.3666 E_bond = 3.7101 E_angle = 3.1160
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9784
	+E_coul = 27042.6198 E_long = -31750.7910 Press = -185.7558
	+Volume = 10903.3423
	+SHAKE stats (type/ave/delta) on step 450000
	+ 2 0.957022 5.283e-06
	+ 2 104.52 0.000468379
	+---------------- Step 450000 ----- CPU = 4276.0274 (sec) ----------------
	+TotEng = -3236.9376 KinEng = 684.7570 Temp = 317.2953
	+PotEng = -3921.6946 E_bond = 1.7776 E_angle = 1.5874
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0312
	+E_coul = 27122.3718 E_long = -31747.4626 Press = -371.6691
	+Volume = 10911.9193
	+SHAKE stats (type/ave/delta) on step 455000
	+ 2 0.957055 5.28283e-06
	+ 2 104.52 0.0004663
	+---------------- Step 455000 ----- CPU = 4324.2418 (sec) ----------------
	+TotEng = -3247.3522 KinEng = 658.5552 Temp = 305.1542
	+PotEng = -3905.9073 E_bond = 0.9251 E_angle = 1.1303
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.3776
	+E_coul = 27048.6841 E_long = -31748.0245 Press = 1266.7667
	+Volume = 10981.7733
	+SHAKE stats (type/ave/delta) on step 460000
	+ 2 0.957063 4.46837e-06
	+ 2 104.52 0.000399148
	+---------------- Step 460000 ----- CPU = 4372.1699 (sec) ----------------
	+TotEng = -3286.0664 KinEng = 653.2839 Temp = 302.7116
	+PotEng = -3939.3502 E_bond = 0.7958 E_angle = 1.3654
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.0866
	+E_coul = 27111.5358 E_long = -31749.1338 Press = -857.3865
	+Volume = 11100.5829
	+SHAKE stats (type/ave/delta) on step 465000
	+ 2 0.956986 4.37291e-06
	+ 2 104.52 0.000473375
	+---------------- Step 465000 ----- CPU = 4420.1950 (sec) ----------------
	+TotEng = -3281.0027 KinEng = 629.1479 Temp = 291.5277
	+PotEng = -3910.1506 E_bond = 0.9247 E_angle = 2.5504
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6284
	+E_coul = 27090.6612 E_long = -31748.9152 Press = 527.8831
	+Volume = 10864.5328
	+SHAKE stats (type/ave/delta) on step 470000
	+ 2 0.957016 4.82846e-06
	+ 2 104.52 0.000379469
	+---------------- Step 470000 ----- CPU = 4467.7495 (sec) ----------------
	+TotEng = -3256.5514 KinEng = 665.3249 Temp = 308.2911
	+PotEng = -3921.8764 E_bond = 0.6730 E_angle = 1.0311
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.9754
	+E_coul = 27039.6767 E_long = -31750.2326 Press = 1968.1166
	+Volume = 10664.8089
	+SHAKE stats (type/ave/delta) on step 475000
	+ 2 0.956954 6.39101e-06
	+ 2 104.52 0.00048447
	+---------------- Step 475000 ----- CPU = 4515.9864 (sec) ----------------
	+TotEng = -3315.3128 KinEng = 656.7892 Temp = 304.3359
	+PotEng = -3972.1020 E_bond = 0.6097 E_angle = 2.6674
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7382
	+E_coul = 27017.5828 E_long = -31749.7001 Press = 57.8485
	+Volume = 11059.1161
	+SHAKE stats (type/ave/delta) on step 480000
	+ 2 0.957012 6.67e-06
	+ 2 104.52 0.000743037
	+---------------- Step 480000 ----- CPU = 4564.7473 (sec) ----------------
	+TotEng = -3312.2122 KinEng = 627.5186 Temp = 290.7728
	+PotEng = -3939.7308 E_bond = 0.7224 E_angle = 1.3956
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1565
	+E_coul = 27072.9062 E_long = -31748.9115 Press = 208.7939
	+Volume = 10814.2904
	+SHAKE stats (type/ave/delta) on step 485000
	+ 2 0.956974 5.04947e-06
	+ 2 104.52 0.00042508
	+---------------- Step 485000 ----- CPU = 4612.7890 (sec) ----------------
	+TotEng = -3291.1653 KinEng = 634.7769 Temp = 294.1360
	+PotEng = -3925.9422 E_bond = 1.2151 E_angle = 0.7048
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7067
	+E_coul = 27067.2415 E_long = -31749.8104 Press = 340.8501
	+Volume = 11213.1833
	+SHAKE stats (type/ave/delta) on step 490000
	+ 2 0.956956 5.44394e-06
	+ 2 104.52 0.000414523
	+---------------- Step 490000 ----- CPU = 4661.8281 (sec) ----------------
	+TotEng = -3261.5866 KinEng = 661.1601 Temp = 306.3612
	+PotEng = -3922.7467 E_bond = 1.7023 E_angle = 1.1184
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.7942
	+E_coul = 27116.7521 E_long = -31752.1136 Press = -592.6873
	+Volume = 11195.5288
	+SHAKE stats (type/ave/delta) on step 495000
	+ 2 0.957025 4.55794e-06
	+ 2 104.52 0.000416897
	+---------------- Step 495000 ----- CPU = 4710.9731 (sec) ----------------
	+TotEng = -3338.7241 KinEng = 623.0745 Temp = 288.7135
	+PotEng = -3961.7986 E_bond = 1.1768 E_angle = 0.7073
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7901
	+E_coul = 27045.3321 E_long = -31748.8049 Press = -529.7957
	+Volume = 11250.8097
	+SHAKE stats (type/ave/delta) on step 500000
	+ 2 0.956994 6.5933e-06
	+ 2 104.52 0.000545463
	+---------------- Step 500000 ----- CPU = 4758.6210 (sec) ----------------
	+TotEng = -3328.1159 KinEng = 646.7981 Temp = 299.7063
	+PotEng = -3974.9139 E_bond = 0.4740 E_angle = 1.4458
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9178
	+E_coul = 27031.1751 E_long = -31749.9267 Press = 171.7181
	+Volume = 10863.6002
	+SHAKE stats (type/ave/delta) on step 505000
	+ 2 0.956948 5.08354e-06
	+ 2 104.52 0.000541127
	+---------------- Step 505000 ----- CPU = 4804.9009 (sec) ----------------
	+TotEng = -3242.4815 KinEng = 653.0142 Temp = 302.5867
	+PotEng = -3895.4957 E_bond = 0.3064 E_angle = 1.0084
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.3506
	+E_coul = 27131.2086 E_long = -31749.3697 Press = -24.4129
	+Volume = 10967.4622
	+SHAKE stats (type/ave/delta) on step 510000
	+ 2 0.957029 4.07198e-06
	+ 2 104.52 0.000382323
	+---------------- Step 510000 ----- CPU = 4851.4860 (sec) ----------------
	+TotEng = -3261.6895 KinEng = 656.5204 Temp = 304.2113
	+PotEng = -3918.2099 E_bond = 1.0238 E_angle = 1.2664
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.1698
	+E_coul = 27138.1173 E_long = -31745.7871 Press = -764.9516
	+Volume = 11014.0383
	+SHAKE stats (type/ave/delta) on step 515000
	+ 2 0.957007 4.48952e-06
	+ 2 104.52 0.00042282
	+---------------- Step 515000 ----- CPU = 4897.6119 (sec) ----------------
	+TotEng = -3255.5583 KinEng = 652.5972 Temp = 302.3934
	+PotEng = -3908.1554 E_bond = 1.6599 E_angle = 2.1497
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0280
	+E_coul = 27135.3323 E_long = -31747.3252 Press = -21.7797
	+Volume = 10918.5667
	+SHAKE stats (type/ave/delta) on step 520000
	+ 2 0.956996 1.54853e-05
	+ 2 104.52 0.00125989
	+---------------- Step 520000 ----- CPU = 4945.0792 (sec) ----------------
	+TotEng = -3271.2066 KinEng = 640.3966 Temp = 296.7400
	+PotEng = -3911.6032 E_bond = 0.3958 E_angle = 0.8193
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8707
	+E_coul = 27081.4766 E_long = -31751.1656 Press = 440.9966
	+Volume = 11163.8456
	+SHAKE stats (type/ave/delta) on step 525000
	+ 2 0.956963 5.4177e-06
	+ 2 104.52 0.000526088
	+---------------- Step 525000 ----- CPU = 4990.6592 (sec) ----------------
	+TotEng = -3294.8084 KinEng = 668.3285 Temp = 309.6828
	+PotEng = -3963.1370 E_bond = 1.1447 E_angle = 0.7466
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7038
	+E_coul = 27049.4765 E_long = -31749.2085 Press = -59.4849
	+Volume = 11150.4172
	+SHAKE stats (type/ave/delta) on step 530000
	+ 2 0.956962 4.82127e-06
	+ 2 104.52 0.000435985
	+---------------- Step 530000 ----- CPU = 5039.0634 (sec) ----------------
	+TotEng = -3295.3287 KinEng = 661.5254 Temp = 306.5305
	+PotEng = -3956.8541 E_bond = 0.9848 E_angle = 1.2440
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9764
	+E_coul = 27040.3802 E_long = -31750.4395 Press = 296.2236
	+Volume = 10961.8362
	+SHAKE stats (type/ave/delta) on step 535000
	+ 2 0.957033 4.45467e-06
	+ 2 104.52 0.000375637
	+---------------- Step 535000 ----- CPU = 5087.0494 (sec) ----------------
	+TotEng = -3332.5466 KinEng = 642.1948 Temp = 297.5733
	+PotEng = -3974.7414 E_bond = 1.3968 E_angle = 0.5531
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4308
	+E_coul = 27013.5898 E_long = -31749.7119 Press = 323.7833
	+Volume = 10985.1852
	+SHAKE stats (type/ave/delta) on step 540000
	+ 2 0.956941 7.87711e-06
	+ 2 104.52 0.00039362
	+---------------- Step 540000 ----- CPU = 5135.3402 (sec) ----------------
	+TotEng = -3307.3608 KinEng = 632.3022 Temp = 292.9893
	+PotEng = -3939.6630 E_bond = 1.5984 E_angle = 1.5483
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.5978
	+E_coul = 27042.1351 E_long = -31750.5426 Press = 598.2250
	+Volume = 10872.0880
	+SHAKE stats (type/ave/delta) on step 545000
	+ 2 0.957042 9.05998e-06
	+ 2 104.52 0.000628185
	+---------------- Step 545000 ----- CPU = 5183.7197 (sec) ----------------
	+TotEng = -3252.3869 KinEng = 626.8912 Temp = 290.4820
	+PotEng = -3879.2780 E_bond = 1.3996 E_angle = 3.1458
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.0878
	+E_coul = 27168.0830 E_long = -31748.9941 Press = -391.6282
	+Volume = 11014.1164
	+SHAKE stats (type/ave/delta) on step 550000
	+ 2 0.95696 5.87467e-06
	+ 2 104.52 0.0006609
	+---------------- Step 550000 ----- CPU = 5231.3753 (sec) ----------------
	+TotEng = -3320.7075 KinEng = 671.5448 Temp = 311.1732
	+PotEng = -3992.2523 E_bond = 0.9895 E_angle = 0.5892
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.8821
	+E_coul = 26961.3884 E_long = -31749.1014 Press = 567.0981
	+Volume = 10976.1713
	+SHAKE stats (type/ave/delta) on step 555000
	+ 2 0.957026 1.26159e-05
	+ 2 104.52 0.00061707
	+---------------- Step 555000 ----- CPU = 5278.6789 (sec) ----------------
	+TotEng = -3336.5208 KinEng = 628.2445 Temp = 291.1091
	+PotEng = -3964.7654 E_bond = 2.4558 E_angle = 1.2427
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.9149
	+E_coul = 27056.9701 E_long = -31750.3489 Press = -795.7777
	+Volume = 11239.0943
	+SHAKE stats (type/ave/delta) on step 560000
	+ 2 0.957009 5.73377e-06
	+ 2 104.52 0.000360196
	+---------------- Step 560000 ----- CPU = 5324.9710 (sec) ----------------
	+TotEng = -3326.4820 KinEng = 628.0889 Temp = 291.0370
	+PotEng = -3954.5709 E_bond = 2.9181 E_angle = 3.6827
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7766
	+E_coul = 27022.9963 E_long = -31751.9446 Press = 435.3348
	+Volume = 11018.2627
	+SHAKE stats (type/ave/delta) on step 565000
	+ 2 0.956986 5.048e-06
	+ 2 104.52 0.000400799
	+---------------- Step 565000 ----- CPU = 5371.7435 (sec) ----------------
	+TotEng = -3284.5110 KinEng = 652.2358 Temp = 302.2260
	+PotEng = -3936.7468 E_bond = 4.6403 E_angle = 1.1169
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.6594
	+E_coul = 27056.9834 E_long = -31748.1468 Press = -196.2097
	+Volume = 11043.2273
	+SHAKE stats (type/ave/delta) on step 570000
	+ 2 0.957062 1.93364e-05
	+ 2 104.52 0.00121697
	+---------------- Step 570000 ----- CPU = 5419.2566 (sec) ----------------
	+TotEng = -3281.1660 KinEng = 637.6639 Temp = 295.4738
	+PotEng = -3918.8299 E_bond = 3.7143 E_angle = 1.9663
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.1546
	+E_coul = 27138.2472 E_long = -31750.9122 Press = -921.3344
	+Volume = 10933.4810
	+SHAKE stats (type/ave/delta) on step 575000
	+ 2 0.957046 6.60509e-06
	+ 2 104.52 0.000516852
	+---------------- Step 575000 ----- CPU = 5467.8396 (sec) ----------------
	+TotEng = -3352.9223 KinEng = 639.1579 Temp = 296.1661
	+PotEng = -3992.0802 E_bond = 0.6222 E_angle = 2.8987
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.6204
	+E_coul = 26990.4647 E_long = -31748.6862 Press = 343.7781
	+Volume = 10884.5343
	+SHAKE stats (type/ave/delta) on step 580000
	+ 2 0.956986 6.48001e-06
	+ 2 104.52 0.000578203
	+---------------- Step 580000 ----- CPU = 5514.9743 (sec) ----------------
	+TotEng = -3339.5399 KinEng = 642.7861 Temp = 297.8472
	+PotEng = -3982.3260 E_bond = 0.4054 E_angle = 0.6648
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0365
	+E_coul = 27031.6479 E_long = -31753.0806 Press = -417.9428
	+Volume = 11140.2745
	+SHAKE stats (type/ave/delta) on step 585000
	+ 2 0.956974 5.93458e-06
	+ 2 104.52 0.000391176
	+---------------- Step 585000 ----- CPU = 5562.3083 (sec) ----------------
	+TotEng = -3300.5481 KinEng = 680.0209 Temp = 315.1007
	+PotEng = -3980.5690 E_bond = 2.3842 E_angle = 1.6977
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.6799
	+E_coul = 26935.8431 E_long = -31749.1739 Press = 1907.4774
	+Volume = 10853.4544
	+SHAKE stats (type/ave/delta) on step 590000
	+ 2 0.957028 1.1851e-05
	+ 2 104.52 0.00083052
	+---------------- Step 590000 ----- CPU = 5609.9068 (sec) ----------------
	+TotEng = -3247.0646 KinEng = 679.6556 Temp = 314.9315
	+PotEng = -3926.7202 E_bond = 2.7698 E_angle = 2.4905
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4707
	+E_coul = 27072.9686 E_long = -31748.4199 Press = 410.2955
	+Volume = 10877.6054
	+SHAKE stats (type/ave/delta) on step 595000
	+ 2 0.956977 7.45097e-06
	+ 2 104.52 0.00061345
	+---------------- Step 595000 ----- CPU = 5658.5206 (sec) ----------------
	+TotEng = -3262.8722 KinEng = 638.5219 Temp = 295.8714
	+PotEng = -3901.3941 E_bond = 3.4213 E_angle = 0.4181
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.5210
	+E_coul = 27164.6424 E_long = -31745.3970 Press = -1228.3054
	+Volume = 11176.9500
	+SHAKE stats (type/ave/delta) on step 600000
	+ 2 0.956995 8.06339e-06
	+ 2 104.52 0.000782067
	+---------------- Step 600000 ----- CPU = 5706.7470 (sec) ----------------
	+TotEng = -3345.9019 KinEng = 653.5553 Temp = 302.8374
	+PotEng = -3999.4573 E_bond = 2.2786 E_angle = 0.4265
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.1443
	+E_coul = 27007.7626 E_long = -31750.0692 Press = -390.3940
	+Volume = 10889.4741
	+SHAKE stats (type/ave/delta) on step 605000
	+ 2 0.956998 5.54111e-06
	+ 2 104.52 0.000437896
	+---------------- Step 605000 ----- CPU = 5755.1336 (sec) ----------------
	+TotEng = -3317.0028 KinEng = 641.0167 Temp = 297.0274
	+PotEng = -3958.0195 E_bond = 2.5722 E_angle = 1.0699
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4619
	+E_coul = 27080.5445 E_long = -31748.6679 Press = -876.0252
	+Volume = 10914.5810
	+SHAKE stats (type/ave/delta) on step 610000
	+ 2 0.957003 5.34219e-06
	+ 2 104.52 0.000485888
	+---------------- Step 610000 ----- CPU = 5802.7646 (sec) ----------------
	+TotEng = -3278.3641 KinEng = 630.3448 Temp = 292.0824
	+PotEng = -3908.7089 E_bond = 1.5767 E_angle = 2.5743
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.7695
	+E_coul = 27141.6382 E_long = -31751.2677 Press = -859.5942
	+Volume = 11117.7739
	+SHAKE stats (type/ave/delta) on step 615000
	+ 2 0.957041 5.66356e-06
	+ 2 104.52 0.000408259
	+---------------- Step 615000 ----- CPU = 5851.0255 (sec) ----------------
	+TotEng = -3304.6527 KinEng = 644.8867 Temp = 298.8206
	+PotEng = -3949.5394 E_bond = 1.5755 E_angle = 1.1720
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5784
	+E_coul = 27038.8867 E_long = -31747.7520 Press = 253.2629
	+Volume = 10986.4968
	+SHAKE stats (type/ave/delta) on step 620000
	+ 2 0.957 4.68698e-06
	+ 2 104.52 0.000384304
	+---------------- Step 620000 ----- CPU = 5899.6494 (sec) ----------------
	+TotEng = -3352.8673 KinEng = 610.3242 Temp = 282.8054
	+PotEng = -3963.1916 E_bond = 0.1649 E_angle = 0.9503
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.7861
	+E_coul = 27084.2565 E_long = -31747.3493 Press = -1113.4733
	+Volume = 10923.5014
	+SHAKE stats (type/ave/delta) on step 625000
	+ 2 0.957027 5.01287e-06
	+ 2 104.52 0.000399619
	+---------------- Step 625000 ----- CPU = 5947.5388 (sec) ----------------
	+TotEng = -3330.1541 KinEng = 635.3851 Temp = 294.4179
	+PotEng = -3965.5392 E_bond = 2.2701 E_angle = 0.6065
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.3822
	+E_coul = 27005.3224 E_long = -31752.1204 Press = 780.3724
	+Volume = 10873.7159
	+SHAKE stats (type/ave/delta) on step 630000
	+ 2 0.956983 6.97021e-06
	+ 2 104.52 0.000710267
	+---------------- Step 630000 ----- CPU = 5993.7642 (sec) ----------------
	+TotEng = -3347.2637 KinEng = 639.5958 Temp = 296.3690
	+PotEng = -3986.8595 E_bond = 1.2688 E_angle = 0.6630
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3995
	+E_coul = 26996.5028 E_long = -31751.6936 Press = 162.0597
	+Volume = 10968.4871
	+SHAKE stats (type/ave/delta) on step 635000
	+ 2 0.95698 1.33872e-05
	+ 2 104.52 0.0013537
	+---------------- Step 635000 ----- CPU = 6039.3629 (sec) ----------------
	+TotEng = -3222.0927 KinEng = 663.9270 Temp = 307.6433
	+PotEng = -3886.0197 E_bond = 1.2777 E_angle = 1.1356
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.4761
	+E_coul = 27168.2331 E_long = -31748.1423 Press = -580.6405
	+Volume = 11126.2701
	+SHAKE stats (type/ave/delta) on step 640000
	+ 2 0.956987 5.84775e-06
	+ 2 104.52 0.000530336
	+---------------- Step 640000 ----- CPU = 6085.8891 (sec) ----------------
	+TotEng = -3236.1341 KinEng = 648.0381 Temp = 300.2809
	+PotEng = -3884.1722 E_bond = 1.7362 E_angle = 2.5261
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.5057
	+E_coul = 27130.0238 E_long = -31747.9641 Press = 834.7782
	+Volume = 10695.6278
	+SHAKE stats (type/ave/delta) on step 645000
	+ 2 0.956981 6.58232e-06
	+ 2 104.52 0.000542612
	+---------------- Step 645000 ----- CPU = 6132.4455 (sec) ----------------
	+TotEng = -3307.8007 KinEng = 623.5239 Temp = 288.9218
	+PotEng = -3931.3246 E_bond = 2.7156 E_angle = 0.9134
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8026
	+E_coul = 27066.5961 E_long = -31751.3523 Press = 915.4337
	+Volume = 10670.5024
	+SHAKE stats (type/ave/delta) on step 650000
	+ 2 0.957037 4.7005e-06
	+ 2 104.52 0.000425198
	+---------------- Step 650000 ----- CPU = 6178.7191 (sec) ----------------
	+TotEng = -3289.5743 KinEng = 645.3014 Temp = 299.0128
	+PotEng = -3934.8757 E_bond = 1.2188 E_angle = 2.8567
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.6887
	+E_coul = 27029.0325 E_long = -31747.6723 Press = 958.4614
	+Volume = 11004.4120
	+SHAKE stats (type/ave/delta) on step 655000
	+ 2 0.956986 5.15668e-06
	+ 2 104.52 0.000497041
	+---------------- Step 655000 ----- CPU = 6226.3125 (sec) ----------------
	+TotEng = -3282.2626 KinEng = 673.4784 Temp = 312.0691
	+PotEng = -3955.7410 E_bond = 1.0363 E_angle = 2.7007
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1652
	+E_coul = 27068.4942 E_long = -31748.1374 Press = -54.7549
	+Volume = 10789.6286
	+SHAKE stats (type/ave/delta) on step 660000
	+ 2 0.956988 5.78544e-06
	+ 2 104.52 0.000479039
	+---------------- Step 660000 ----- CPU = 6274.0847 (sec) ----------------
	+TotEng = -3427.6709 KinEng = 602.2799 Temp = 279.0779
	+PotEng = -4029.9508 E_bond = 1.3047 E_angle = 2.1590
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.7368
	+E_coul = 26906.6974 E_long = -31748.8487 Press = 620.9948
	+Volume = 11093.1681
	+SHAKE stats (type/ave/delta) on step 665000
	+ 2 0.956973 4.51664e-06
	+ 2 104.52 0.000386322
	+---------------- Step 665000 ----- CPU = 6322.3364 (sec) ----------------
	+TotEng = -3289.1251 KinEng = 680.8979 Temp = 315.5071
	+PotEng = -3970.0230 E_bond = 1.2288 E_angle = 3.1601
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0938
	+E_coul = 27029.3424 E_long = -31748.8481 Press = -75.8633
	+Volume = 11067.1819
	+SHAKE stats (type/ave/delta) on step 670000
	+ 2 0.956992 7.54339e-06
	+ 2 104.52 0.000538456
	+---------------- Step 670000 ----- CPU = 6370.1465 (sec) ----------------
	+TotEng = -3241.7833 KinEng = 656.1519 Temp = 304.0406
	+PotEng = -3897.9352 E_bond = 0.8040 E_angle = 0.9295
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6537
	+E_coul = 27089.6549 E_long = -31747.9773 Press = 939.6075
	+Volume = 10879.5649
	+SHAKE stats (type/ave/delta) on step 675000
	+ 2 0.956997 9.49021e-06
	+ 2 104.52 0.000982895
	+---------------- Step 675000 ----- CPU = 6418.1505 (sec) ----------------
	+TotEng = -3295.7865 KinEng = 682.1452 Temp = 316.0850
	+PotEng = -3977.9317 E_bond = 0.4080 E_angle = 2.6659
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0474
	+E_coul = 27011.4398 E_long = -31750.4928 Press = 450.2165
	+Volume = 10777.8357
	+SHAKE stats (type/ave/delta) on step 680000
	+ 2 0.957085 5.33662e-06
	+ 2 104.52 0.000559241
	+---------------- Step 680000 ----- CPU = 6465.7651 (sec) ----------------
	+TotEng = -3299.5146 KinEng = 656.6951 Temp = 304.2923
	+PotEng = -3956.2097 E_bond = 0.9154 E_angle = 1.2532
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7754
	+E_coul = 27063.3667 E_long = -31748.5205 Press = -412.5823
	+Volume = 10936.7895
	+SHAKE stats (type/ave/delta) on step 685000
	+ 2 0.957027 5.84157e-06
	+ 2 104.52 0.000498907
	+---------------- Step 685000 ----- CPU = 6513.3136 (sec) ----------------
	+TotEng = -3245.6792 KinEng = 677.1086 Temp = 313.7513
	+PotEng = -3922.7879 E_bond = 1.8857 E_angle = 1.5997
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.4780
	+E_coul = 27150.4481 E_long = -31751.1993 Press = -948.9467
	+Volume = 10910.0443
	+SHAKE stats (type/ave/delta) on step 690000
	+ 2 0.957057 7.59877e-06
	+ 2 104.52 0.000648997
	+---------------- Step 690000 ----- CPU = 6561.2850 (sec) ----------------
	+TotEng = -3266.4999 KinEng = 680.2928 Temp = 315.2267
	+PotEng = -3946.7926 E_bond = 1.2381 E_angle = 1.7512
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4302
	+E_coul = 27028.2841 E_long = -31749.4963 Press = 1136.1953
	+Volume = 10891.9249
	+SHAKE stats (type/ave/delta) on step 695000
	+ 2 0.95699 4.38583e-06
	+ 2 104.52 0.000384228
	+---------------- Step 695000 ----- CPU = 6610.4215 (sec) ----------------
	+TotEng = -3362.6284 KinEng = 602.3918 Temp = 279.1298
	+PotEng = -3965.0202 E_bond = 2.1458 E_angle = 0.4800
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9260
	+E_coul = 27078.4553 E_long = -31747.0273 Press = -730.5239
	+Volume = 10831.6002
	+SHAKE stats (type/ave/delta) on step 700000
	+ 2 0.956995 9.47249e-06
	+ 2 104.52 0.000828394
	+---------------- Step 700000 ----- CPU = 6659.2102 (sec) ----------------
	+TotEng = -3239.5356 KinEng = 626.8581 Temp = 290.4667
	+PotEng = -3866.3937 E_bond = 1.1211 E_angle = 0.6127
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5220
	+E_coul = 27186.6377 E_long = -31751.2871 Press = -468.1616
	+Volume = 11153.5790
	+SHAKE stats (type/ave/delta) on step 705000
	+ 2 0.957013 1.80953e-05
	+ 2 104.52 0.00130776
	+---------------- Step 705000 ----- CPU = 6707.0907 (sec) ----------------
	+TotEng = -3336.0279 KinEng = 620.8482 Temp = 287.6819
	+PotEng = -3956.8762 E_bond = 0.6686 E_angle = 0.5777
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5928
	+E_coul = 27037.7003 E_long = -31749.4156 Press = 84.8595
	+Volume = 10958.7113
	+SHAKE stats (type/ave/delta) on step 710000
	+ 2 0.956967 6.01507e-06
	+ 2 104.52 0.000533466
	+---------------- Step 710000 ----- CPU = 6755.1606 (sec) ----------------
	+TotEng = -3203.9342 KinEng = 699.5515 Temp = 324.1506
	+PotEng = -3903.4857 E_bond = 1.1967 E_angle = 2.1301
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 660.5184
	+E_coul = 27182.9993 E_long = -31750.3302 Press = -783.2804
	+Volume = 10993.9650
	+SHAKE stats (type/ave/delta) on step 715000
	+ 2 0.956955 9.78753e-06
	+ 2 104.52 0.000560437
	+---------------- Step 715000 ----- CPU = 6802.6152 (sec) ----------------
	+TotEng = -3309.1298 KinEng = 629.3026 Temp = 291.5994
	+PotEng = -3938.4324 E_bond = 1.0236 E_angle = 1.7291
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1114
	+E_coul = 27052.2456 E_long = -31751.5421 Press = 823.8978
	+Volume = 10802.3231
	+SHAKE stats (type/ave/delta) on step 720000
	+ 2 0.956972 6.23556e-06
	+ 2 104.52 0.000407231
	+---------------- Step 720000 ----- CPU = 6850.6860 (sec) ----------------
	+TotEng = -3304.1832 KinEng = 638.6930 Temp = 295.9507
	+PotEng = -3942.8762 E_bond = 0.2543 E_angle = 1.7194
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.6239
	+E_coul = 27041.6600 E_long = -31747.1338 Press = 343.9019
	+Volume = 11015.9313
	+SHAKE stats (type/ave/delta) on step 725000
	+ 2 0.957004 7.96251e-06
	+ 2 104.52 0.000595524
	+---------------- Step 725000 ----- CPU = 6898.4463 (sec) ----------------
	+TotEng = -3249.2295 KinEng = 661.3650 Temp = 306.4562
	+PotEng = -3910.5945 E_bond = 0.6570 E_angle = 0.5494
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.4656
	+E_coul = 27118.4817 E_long = -31752.7483 Press = -276.9209
	+Volume = 11197.0617
	+SHAKE stats (type/ave/delta) on step 730000
	+ 2 0.956982 4.54289e-06
	+ 2 104.52 0.00046674
	+---------------- Step 730000 ----- CPU = 6947.1053 (sec) ----------------
	+TotEng = -3335.2436 KinEng = 636.4961 Temp = 294.9327
	+PotEng = -3971.7397 E_bond = 0.2572 E_angle = 0.6155
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5881
	+E_coul = 27004.2697 E_long = -31749.4701 Press = 1141.3588
	+Volume = 10724.2250
	+SHAKE stats (type/ave/delta) on step 735000
	+ 2 0.956971 8.33711e-06
	+ 2 104.52 0.000749582
	+---------------- Step 735000 ----- CPU = 6994.2934 (sec) ----------------
	+TotEng = -3348.5696 KinEng = 619.5811 Temp = 287.0948
	+PotEng = -3968.1507 E_bond = 0.1054 E_angle = 0.4010
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.4465
	+E_coul = 27014.5769 E_long = -31749.6805 Press = 135.0270
	+Volume = 11133.2019
	+SHAKE stats (type/ave/delta) on step 740000
	+ 2 0.956949 1.21608e-05
	+ 2 104.52 0.00111466
	+---------------- Step 740000 ----- CPU = 7042.3947 (sec) ----------------
	+TotEng = -3301.7043 KinEng = 641.3456 Temp = 297.1798
	+PotEng = -3943.0499 E_bond = 0.5974 E_angle = 0.8212
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3114
	+E_coul = 27095.0211 E_long = -31748.8010 Press = -677.0484
	+Volume = 11213.7801
	+SHAKE stats (type/ave/delta) on step 745000
	+ 2 0.957021 7.47766e-06
	+ 2 104.52 0.00063664
	+---------------- Step 745000 ----- CPU = 7091.0610 (sec) ----------------
	+TotEng = -3264.5194 KinEng = 658.8428 Temp = 305.2875
	+PotEng = -3923.3623 E_bond = 1.4170 E_angle = 3.0994
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9158
	+E_coul = 27074.1056 E_long = -31747.9000 Press = 447.8739
	+Volume = 10803.7247
	+SHAKE stats (type/ave/delta) on step 750000
	+ 2 0.956986 1.06217e-05
	+ 2 104.52 0.000860677
	+---------------- Step 750000 ----- CPU = 7139.1649 (sec) ----------------
	+TotEng = -3314.5405 KinEng = 631.6158 Temp = 292.6713
	+PotEng = -3946.1564 E_bond = 1.0702 E_angle = 2.7879
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.3254
	+E_coul = 27099.2430 E_long = -31750.5828 Press = -844.7934
	+Volume = 11172.5913
	+SHAKE stats (type/ave/delta) on step 755000
	+ 2 0.956968 1.22411e-05
	+ 2 104.52 0.00123958
	+---------------- Step 755000 ----- CPU = 7184.3416 (sec) ----------------
	+TotEng = -3215.8844 KinEng = 654.9866 Temp = 303.5006
	+PotEng = -3870.8709 E_bond = 1.6124 E_angle = 2.3381
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0602
	+E_coul = 27170.6729 E_long = -31748.5544 Press = -35.2676
	+Volume = 10957.7833
	+SHAKE stats (type/ave/delta) on step 760000
	+ 2 0.957024 7.59313e-06
	+ 2 104.52 0.000505942
	+---------------- Step 760000 ----- CPU = 7230.5953 (sec) ----------------
	+TotEng = -3304.0986 KinEng = 618.1804 Temp = 286.4457
	+PotEng = -3922.2790 E_bond = 1.6288 E_angle = 1.6763
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5013
	+E_coul = 27084.6341 E_long = -31747.7194 Press = -59.5795
	+Volume = 10958.6297
	+SHAKE stats (type/ave/delta) on step 765000
	+ 2 0.95704 1.25127e-05
	+ 2 104.52 0.00107005
	+---------------- Step 765000 ----- CPU = 7275.3244 (sec) ----------------
	+TotEng = -3317.0756 KinEng = 619.5455 Temp = 287.0783
	+PotEng = -3936.6211 E_bond = 1.2449 E_angle = 1.5052
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5805
	+E_coul = 27115.5999 E_long = -31746.5516 Press = -1051.7079
	+Volume = 11110.1048
	+SHAKE stats (type/ave/delta) on step 770000
	+ 2 0.957009 4.9976e-06
	+ 2 104.52 0.000386271
	+---------------- Step 770000 ----- CPU = 7320.7832 (sec) ----------------
	+TotEng = -3319.6891 KinEng = 654.1314 Temp = 303.1043
	+PotEng = -3973.8205 E_bond = 0.5051 E_angle = 1.9650
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.5178
	+E_coul = 27042.2133 E_long = -31748.0218 Press = -259.0872
	+Volume = 10926.2435
	+SHAKE stats (type/ave/delta) on step 775000
	+ 2 0.956967 6.96725e-06
	+ 2 104.52 0.000806431
	+---------------- Step 775000 ----- CPU = 7365.1574 (sec) ----------------
	+TotEng = -3293.1712 KinEng = 665.6188 Temp = 308.4272
	+PotEng = -3958.7899 E_bond = 1.4878 E_angle = 0.8521
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9031
	+E_coul = 27031.3626 E_long = -31749.3956 Press = 332.8294
	+Volume = 11070.0613
	+SHAKE stats (type/ave/delta) on step 780000
	+ 2 0.956988 1.29874e-05
	+ 2 104.52 0.00100738
	+---------------- Step 780000 ----- CPU = 7413.1432 (sec) ----------------
	+TotEng = -3324.9398 KinEng = 616.0863 Temp = 285.4754
	+PotEng = -3941.0261 E_bond = 0.9600 E_angle = 1.0787
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3995
	+E_coul = 27035.7805 E_long = -31751.2449 Press = 454.0434
	+Volume = 11005.2030
	+SHAKE stats (type/ave/delta) on step 785000
	+ 2 0.957042 5.47055e-06
	+ 2 104.52 0.000486694
	+---------------- Step 785000 ----- CPU = 7460.2445 (sec) ----------------
	+TotEng = -3322.2757 KinEng = 659.8501 Temp = 305.7542
	+PotEng = -3982.1258 E_bond = 0.7504 E_angle = 0.5964
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 836.0845
	+E_coul = 26928.2681 E_long = -31747.8252 Press = 2103.4904
	+Volume = 10701.4816
	+SHAKE stats (type/ave/delta) on step 790000
	+ 2 0.956994 5.79006e-06
	+ 2 104.52 0.00042675
	+---------------- Step 790000 ----- CPU = 7508.3511 (sec) ----------------
	+TotEng = -3271.3012 KinEng = 641.0047 Temp = 297.0218
	+PotEng = -3912.3059 E_bond = 0.8441 E_angle = 0.3909
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4676
	+E_coul = 27090.2440 E_long = -31749.2525 Press = 162.9346
	+Volume = 11128.7761
	+SHAKE stats (type/ave/delta) on step 795000
	+ 2 0.956926 4.57708e-06
	+ 2 104.52 0.000379294
	+---------------- Step 795000 ----- CPU = 7556.3507 (sec) ----------------
	+TotEng = -3392.2602 KinEng = 610.4987 Temp = 282.8863
	+PotEng = -4002.7589 E_bond = 0.8736 E_angle = 1.0401
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.8760
	+E_coul = 26981.1659 E_long = -31750.7146 Press = -225.8554
	+Volume = 10995.4699
	+SHAKE stats (type/ave/delta) on step 800000
	+ 2 0.957005 1.1171e-05
	+ 2 104.52 0.000857159
	+---------------- Step 800000 ----- CPU = 7604.6389 (sec) ----------------
	+TotEng = -3317.0813 KinEng = 630.2326 Temp = 292.0304
	+PotEng = -3947.3139 E_bond = 1.9651 E_angle = 1.6042
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.8139
	+E_coul = 27080.9725 E_long = -31748.6695 Press = -545.7723
	+Volume = 10947.6581
	+SHAKE stats (type/ave/delta) on step 805000
	+ 2 0.956974 6.42454e-06
	+ 2 104.52 0.000443676
	+---------------- Step 805000 ----- CPU = 7652.4314 (sec) ----------------
	+TotEng = -3356.8272 KinEng = 615.2014 Temp = 285.0654
	+PotEng = -3972.0287 E_bond = 1.8350 E_angle = 1.8154
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9761
	+E_coul = 27008.0621 E_long = -31748.7172 Press = 231.6188
	+Volume = 10892.0773
	+SHAKE stats (type/ave/delta) on step 810000
	+ 2 0.956982 4.99828e-06
	+ 2 104.52 0.000475982
	+---------------- Step 810000 ----- CPU = 7700.8252 (sec) ----------------
	+TotEng = -3275.1514 KinEng = 628.6004 Temp = 291.2740
	+PotEng = -3903.7518 E_bond = 1.7863 E_angle = 3.2397
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9635
	+E_coul = 27101.0239 E_long = -31748.7653 Press = 253.9156
	+Volume = 11066.3777
	+SHAKE stats (type/ave/delta) on step 815000
	+ 2 0.956978 9.94591e-06
	+ 2 104.52 0.000736322
	+---------------- Step 815000 ----- CPU = 7748.5406 (sec) ----------------
	+TotEng = -3225.6269 KinEng = 678.4068 Temp = 314.3528
	+PotEng = -3904.0337 E_bond = 0.8450 E_angle = 3.2921
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.2149
	+E_coul = 27158.3964 E_long = -31749.7821 Press = -1206.7049
	+Volume = 11272.2381
	+SHAKE stats (type/ave/delta) on step 820000
	+ 2 0.956994 8.85427e-06
	+ 2 104.52 0.000600927
	+---------------- Step 820000 ----- CPU = 7797.1188 (sec) ----------------
	+TotEng = -3325.7576 KinEng = 649.7833 Temp = 301.0896
	+PotEng = -3975.5409 E_bond = 2.8013 E_angle = 1.6048
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.7298
	+E_coul = 26958.8263 E_long = -31749.5033 Press = 1358.4764
	+Volume = 10817.7623
	+SHAKE stats (type/ave/delta) on step 825000
	+ 2 0.956996 1.06735e-05
	+ 2 104.52 0.00105854
	+---------------- Step 825000 ----- CPU = 7845.4898 (sec) ----------------
	+TotEng = -3330.0029 KinEng = 644.2169 Temp = 298.5103
	+PotEng = -3974.2199 E_bond = 2.5489 E_angle = 1.3481
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1782
	+E_coul = 27027.6880 E_long = -31748.9830 Press = -195.3031
	+Volume = 11060.1174
	+SHAKE stats (type/ave/delta) on step 830000
	+ 2 0.95709 1.01842e-05
	+ 2 104.52 0.00133591
	+---------------- Step 830000 ----- CPU = 7893.1327 (sec) ----------------
	+TotEng = -3275.9698 KinEng = 667.0024 Temp = 309.0683
	+PotEng = -3942.9721 E_bond = 2.7150 E_angle = 3.0213
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8114
	+E_coul = 27040.5847 E_long = -31752.1045 Press = 793.8005
	+Volume = 10870.3224
	+SHAKE stats (type/ave/delta) on step 835000
	+ 2 0.957002 5.89592e-06
	+ 2 104.52 0.00043172
	+---------------- Step 835000 ----- CPU = 7940.2708 (sec) ----------------
	+TotEng = -3292.3968 KinEng = 632.6475 Temp = 293.1493
	+PotEng = -3925.0442 E_bond = 1.0038 E_angle = 2.0715
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2131
	+E_coul = 27080.6206 E_long = -31747.9532 Press = 438.7549
	+Volume = 10802.4147
	+SHAKE stats (type/ave/delta) on step 840000
	+ 2 0.95707 7.07116e-06
	+ 2 104.52 0.00051756
	+---------------- Step 840000 ----- CPU = 7987.4452 (sec) ----------------
	+TotEng = -3338.6207 KinEng = 649.0296 Temp = 300.7403
	+PotEng = -3987.6503 E_bond = 0.8709 E_angle = 1.9753
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1378
	+E_coul = 27000.4647 E_long = -31750.0990 Press = 469.8851
	+Volume = 10869.1357
	+SHAKE stats (type/ave/delta) on step 845000
	+ 2 0.956966 6.54658e-06
	+ 2 104.52 0.000857792
	+---------------- Step 845000 ----- CPU = 8034.4495 (sec) ----------------
	+TotEng = -3292.6314 KinEng = 664.4836 Temp = 307.9012
	+PotEng = -3957.1150 E_bond = 2.4086 E_angle = 1.3772
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5611
	+E_coul = 27036.6919 E_long = -31748.1539 Press = -20.2013
	+Volume = 11016.8594
	+SHAKE stats (type/ave/delta) on step 850000
	+ 2 0.956968 1.25966e-05
	+ 2 104.52 0.00112175
	+---------------- Step 850000 ----- CPU = 8081.6543 (sec) ----------------
	+TotEng = -3357.4936 KinEng = 631.4438 Temp = 292.5916
	+PotEng = -3988.9375 E_bond = 0.1170 E_angle = 0.3475
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.8836
	+E_coul = 26974.5028 E_long = -31751.7884 Press = 535.6827
	+Volume = 10882.5985
	+SHAKE stats (type/ave/delta) on step 855000
	+ 2 0.95703 7.33474e-06
	+ 2 104.52 0.000724181
	+---------------- Step 855000 ----- CPU = 8129.6228 (sec) ----------------
	+TotEng = -3265.0943 KinEng = 640.7768 Temp = 296.9162
	+PotEng = -3905.8711 E_bond = 0.8002 E_angle = 1.2900
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.2094
	+E_coul = 27171.5601 E_long = -31750.7308 Press = -842.2962
	+Volume = 10882.7476
	+SHAKE stats (type/ave/delta) on step 860000
	+ 2 0.956961 5.36148e-06
	+ 2 104.52 0.000583472
	+---------------- Step 860000 ----- CPU = 8177.2207 (sec) ----------------
	+TotEng = -3264.7582 KinEng = 666.6241 Temp = 308.8931
	+PotEng = -3931.3823 E_bond = 1.5883 E_angle = 2.9065
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.2039
	+E_coul = 27051.9017 E_long = -31749.9827 Press = 859.6823
	+Volume = 10820.9442
	+SHAKE stats (type/ave/delta) on step 865000
	+ 2 0.956956 5.01127e-06
	+ 2 104.52 0.000391411
	+---------------- Step 865000 ----- CPU = 8225.2256 (sec) ----------------
	+TotEng = -3344.5553 KinEng = 617.9666 Temp = 286.3467
	+PotEng = -3962.5218 E_bond = 0.8532 E_angle = 1.4982
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0608
	+E_coul = 27033.2940 E_long = -31748.2280 Press = -25.3232
	+Volume = 11145.3123
	+SHAKE stats (type/ave/delta) on step 870000
	+ 2 0.95703 4.62546e-06
	+ 2 104.52 0.00045099
	+---------------- Step 870000 ----- CPU = 8273.1625 (sec) ----------------
	+TotEng = -3338.5874 KinEng = 629.0675 Temp = 291.4905
	+PotEng = -3967.6548 E_bond = 1.4311 E_angle = 2.3215
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.5399
	+E_coul = 27102.7609 E_long = -31748.7082 Press = -948.9243
	+Volume = 10711.8301
	+SHAKE stats (type/ave/delta) on step 875000
	+ 2 0.956995 1.04645e-05
	+ 2 104.52 0.00100717
	+---------------- Step 875000 ----- CPU = 8322.1238 (sec) ----------------
	+TotEng = -3299.4349 KinEng = 626.1161 Temp = 290.1229
	+PotEng = -3925.5511 E_bond = 1.0107 E_angle = 0.5406
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.7802
	+E_coul = 27126.1372 E_long = -31751.0197 Press = -868.4797
	+Volume = 10973.8065
	+SHAKE stats (type/ave/delta) on step 880000
	+ 2 0.95699 7.36131e-06
	+ 2 104.52 0.000806109
	+---------------- Step 880000 ----- CPU = 8368.2233 (sec) ----------------
	+TotEng = -3325.1700 KinEng = 613.5633 Temp = 284.3063
	+PotEng = -3938.7333 E_bond = 0.7864 E_angle = 0.3899
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.2234
	+E_coul = 27126.1696 E_long = -31749.3026 Press = -1453.2213
	+Volume = 11180.3407
	+SHAKE stats (type/ave/delta) on step 885000
	+ 2 0.956967 5.54073e-06
	+ 2 104.52 0.000446312
	+---------------- Step 885000 ----- CPU = 8415.0181 (sec) ----------------
	+TotEng = -3292.8194 KinEng = 637.1613 Temp = 295.2409
	+PotEng = -3929.9807 E_bond = 1.6056 E_angle = 0.6018
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7654
	+E_coul = 27133.1803 E_long = -31749.1339 Press = -670.7644
	+Volume = 10719.3962
	+SHAKE stats (type/ave/delta) on step 890000
	+ 2 0.957031 1.08877e-05
	+ 2 104.52 0.000802821
	+---------------- Step 890000 ----- CPU = 8460.8102 (sec) ----------------
	+TotEng = -3294.5653 KinEng = 654.8309 Temp = 303.4285
	+PotEng = -3949.3962 E_bond = 0.1046 E_angle = 1.0099
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6374
	+E_coul = 27022.4730 E_long = -31750.6211 Press = 897.2952
	+Volume = 10857.4022
	+SHAKE stats (type/ave/delta) on step 895000
	+ 2 0.956972 5.83689e-06
	+ 2 104.52 0.000455875
	+---------------- Step 895000 ----- CPU = 8506.9644 (sec) ----------------
	+TotEng = -3219.3278 KinEng = 682.7989 Temp = 316.3879
	+PotEng = -3902.1266 E_bond = 0.0782 E_angle = 1.3142
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.8396
	+E_coul = 27149.6805 E_long = -31749.0392 Press = -231.3524
	+Volume = 10936.9730
	+SHAKE stats (type/ave/delta) on step 900000
	+ 2 0.957057 6.95178e-06
	+ 2 104.52 0.000467141
	+---------------- Step 900000 ----- CPU = 8552.5779 (sec) ----------------
	+TotEng = -3348.7606 KinEng = 650.6847 Temp = 301.5072
	+PotEng = -3999.4454 E_bond = 0.8257 E_angle = 0.8161
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3405
	+E_coul = 26989.7437 E_long = -31752.1714 Press = 85.1307
	+Volume = 10855.6889
	+SHAKE stats (type/ave/delta) on step 905000
	+ 2 0.956989 5.89327e-06
	+ 2 104.52 0.000593295
	+---------------- Step 905000 ----- CPU = 8600.8277 (sec) ----------------
	+TotEng = -3310.6806 KinEng = 679.2918 Temp = 314.7629
	+PotEng = -3989.9723 E_bond = 0.6734 E_angle = 0.6144
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.2121
	+E_coul = 27007.0512 E_long = -31750.5234 Press = -150.5613
	+Volume = 10939.8222
	+SHAKE stats (type/ave/delta) on step 910000
	+ 2 0.956956 1.40157e-05
	+ 2 104.52 0.0011803
	+---------------- Step 910000 ----- CPU = 8649.1694 (sec) ----------------
	+TotEng = -3350.8048 KinEng = 611.2382 Temp = 283.2290
	+PotEng = -3962.0430 E_bond = 0.7383 E_angle = 1.7722
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.1028
	+E_coul = 27071.0844 E_long = -31749.7407 Press = -790.8559
	+Volume = 11178.2647
	+SHAKE stats (type/ave/delta) on step 915000
	+ 2 0.957061 5.16174e-06
	+ 2 104.52 0.000428455
	+---------------- Step 915000 ----- CPU = 8698.0876 (sec) ----------------
	+TotEng = -3256.6797 KinEng = 645.0202 Temp = 298.8825
	+PotEng = -3901.6999 E_bond = 0.3654 E_angle = 1.4657
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4851
	+E_coul = 27115.1323 E_long = -31747.1484 Press = -384.1868
	+Volume = 11273.9067
	+SHAKE stats (type/ave/delta) on step 920000
	+ 2 0.95693 5.63115e-06
	+ 2 104.52 0.000428761
	+---------------- Step 920000 ----- CPU = 8746.4772 (sec) ----------------
	+TotEng = -3368.3104 KinEng = 612.0485 Temp = 283.6044
	+PotEng = -3980.3590 E_bond = 0.2161 E_angle = 2.8173
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9033
	+E_coul = 26982.4493 E_long = -31749.7450 Press = 424.8949
	+Volume = 10935.4055
	+SHAKE stats (type/ave/delta) on step 925000
	+ 2 0.957013 4.68287e-06
	+ 2 104.52 0.000378121
	+---------------- Step 925000 ----- CPU = 8794.4629 (sec) ----------------
	+TotEng = -3346.5853 KinEng = 633.6014 Temp = 293.5913
	+PotEng = -3980.1867 E_bond = 1.7335 E_angle = 1.6357
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.1793
	+E_coul = 27003.6942 E_long = -31750.4295 Press = 71.0199
	+Volume = 11124.9530
	+SHAKE stats (type/ave/delta) on step 930000
	+ 2 0.957013 4.95115e-06
	+ 2 104.52 0.000413775
	+---------------- Step 930000 ----- CPU = 8842.3272 (sec) ----------------
	+TotEng = -3309.2995 KinEng = 663.8410 Temp = 307.6034
	+PotEng = -3973.1405 E_bond = 2.2065 E_angle = 2.2822
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5372
	+E_coul = 27054.8759 E_long = -31746.0423 Press = -616.1486
	+Volume = 11073.3808
	+SHAKE stats (type/ave/delta) on step 935000
	+ 2 0.957013 6.10098e-06
	+ 2 104.52 0.000499488
	+---------------- Step 935000 ----- CPU = 8889.7383 (sec) ----------------
	+TotEng = -3294.8398 KinEng = 669.2721 Temp = 310.1201
	+PotEng = -3964.1119 E_bond = 0.5344 E_angle = 1.5386
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8980
	+E_coul = 27063.2197 E_long = -31751.3025 Press = -489.4085
	+Volume = 10916.5667
	+SHAKE stats (type/ave/delta) on step 940000
	+ 2 0.957002 6.15593e-06
	+ 2 104.52 0.000669245
	+---------------- Step 940000 ----- CPU = 8938.2082 (sec) ----------------
	+TotEng = -3297.6425 KinEng = 635.0500 Temp = 294.2626
	+PotEng = -3932.6925 E_bond = 0.7298 E_angle = 1.3492
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3294
	+E_coul = 27094.6663 E_long = -31748.7672 Press = -718.7279
	+Volume = 11188.4709
	+SHAKE stats (type/ave/delta) on step 945000
	+ 2 0.957009 6.25747e-06
	+ 2 104.52 0.00059634
	+---------------- Step 945000 ----- CPU = 8986.9190 (sec) ----------------
	+TotEng = -3348.1151 KinEng = 659.9071 Temp = 305.7806
	+PotEng = -4008.0222 E_bond = 0.4689 E_angle = 1.4316
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.9577
	+E_coul = 26943.0428 E_long = -31753.9232 Press = 974.4571
	+Volume = 10774.6546
	+SHAKE stats (type/ave/delta) on step 950000
	+ 2 0.957002 4.19974e-06
	+ 2 104.52 0.000408529
	+---------------- Step 950000 ----- CPU = 9036.3563 (sec) ----------------
	+TotEng = -3363.2005 KinEng = 622.2083 Temp = 288.3122
	+PotEng = -3985.4088 E_bond = 0.2051 E_angle = 0.8525
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8124
	+E_coul = 27003.7151 E_long = -31746.9939 Press = 132.8915
	+Volume = 10798.0596
	+SHAKE stats (type/ave/delta) on step 955000
	+ 2 0.956989 7.68745e-06
	+ 2 104.52 0.0005761
	+---------------- Step 955000 ----- CPU = 9084.8725 (sec) ----------------
	+TotEng = -3304.6832 KinEng = 665.2799 Temp = 308.2702
	+PotEng = -3969.9631 E_bond = 0.5055 E_angle = 0.6547
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.6552
	+E_coul = 27068.2388 E_long = -31750.0173 Press = -588.4915
	+Volume = 10866.2659
	+SHAKE stats (type/ave/delta) on step 960000
	+ 2 0.957005 5.34761e-06
	+ 2 104.52 0.000457009
	+---------------- Step 960000 ----- CPU = 9133.2739 (sec) ----------------
	+TotEng = -3248.1475 KinEng = 650.8504 Temp = 301.5840
	+PotEng = -3898.9979 E_bond = 1.9342 E_angle = 1.1584
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.2072
	+E_coul = 27117.9488 E_long = -31749.2465 Press = -56.7747
	+Volume = 11168.0668
	+SHAKE stats (type/ave/delta) on step 965000
	+ 2 0.956998 1.24095e-05
	+ 2 104.52 0.00115795
	+---------------- Step 965000 ----- CPU = 9179.7853 (sec) ----------------
	+TotEng = -3263.4647 KinEng = 668.3152 Temp = 309.6767
	+PotEng = -3931.7799 E_bond = 1.7872 E_angle = 0.4104
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7528
	+E_coul = 27092.7876 E_long = -31750.5179 Press = -356.7003
	+Volume = 11181.8971
	+SHAKE stats (type/ave/delta) on step 970000
	+ 2 0.957037 8.72843e-06
	+ 2 104.52 0.000814396
	+---------------- Step 970000 ----- CPU = 9227.8721 (sec) ----------------
	+TotEng = -3251.8170 KinEng = 658.2536 Temp = 305.0144
	+PotEng = -3910.0705 E_bond = 1.7177 E_angle = 2.1309
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4275
	+E_coul = 27127.8031 E_long = -31750.1496 Press = -429.1648
	+Volume = 10998.5192
	+SHAKE stats (type/ave/delta) on step 975000
	+ 2 0.956964 5.42645e-06
	+ 2 104.52 0.000444557
	+---------------- Step 975000 ----- CPU = 9275.4163 (sec) ----------------
	+TotEng = -3270.3984 KinEng = 645.9935 Temp = 299.3335
	+PotEng = -3916.3919 E_bond = 0.6251 E_angle = 4.7389
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6960
	+E_coul = 27106.6003 E_long = -31751.0521 Press = -397.6724
	+Volume = 11132.3743
	+SHAKE stats (type/ave/delta) on step 980000
	+ 2 0.957043 9.25264e-06
	+ 2 104.52 0.00092678
	+---------------- Step 980000 ----- CPU = 9324.6874 (sec) ----------------
	+TotEng = -3299.5807 KinEng = 615.4823 Temp = 285.1955
	+PotEng = -3915.0629 E_bond = 1.4065 E_angle = 3.0404
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.7989
	+E_coul = 27129.4243 E_long = -31748.7331 Press = -605.9972
	+Volume = 10994.1398
	+SHAKE stats (type/ave/delta) on step 985000
	+ 2 0.957054 6.82566e-06
	+ 2 104.52 0.000496254
	+---------------- Step 985000 ----- CPU = 9373.6496 (sec) ----------------
	+TotEng = -3272.1350 KinEng = 647.9458 Temp = 300.2381
	+PotEng = -3920.0809 E_bond = 1.8908 E_angle = 2.5278
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1053
	+E_coul = 27102.9580 E_long = -31748.5628 Press = 195.7236
	+Volume = 10749.9042
	+SHAKE stats (type/ave/delta) on step 990000
	+ 2 0.957005 5.43095e-06
	+ 2 104.52 0.00045786
	+---------------- Step 990000 ----- CPU = 9422.2530 (sec) ----------------
	+TotEng = -3286.6202 KinEng = 661.6149 Temp = 306.5719
	+PotEng = -3948.2350 E_bond = 0.3384 E_angle = 3.5977
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5437
	+E_coul = 27042.2262 E_long = -31750.9410 Press = 675.8944
	+Volume = 10843.9203
	+SHAKE stats (type/ave/delta) on step 995000
	+ 2 0.956962 7.91948e-06
	+ 2 104.52 0.000791734
	+---------------- Step 995000 ----- CPU = 9470.2613 (sec) ----------------
	+TotEng = -3292.8341 KinEng = 666.7847 Temp = 308.9675
	+PotEng = -3959.6188 E_bond = 2.0177 E_angle = 4.0658
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.6333
	+E_coul = 27044.5252 E_long = -31749.8609 Press = 97.2471
	+Volume = 10912.2390
	+SHAKE stats (type/ave/delta) on step 1000000
	+ 2 0.956985 9.81406e-06
	+ 2 104.52 0.000631336
	+---------------- Step 1000000 ----- CPU = 9517.9826 (sec) ----------------
	+TotEng = -3281.4889 KinEng = 635.1543 Temp = 294.3109
	+PotEng = -3916.6432 E_bond = 1.4802 E_angle = 2.7295
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8836
	+E_coul = 27068.5673 E_long = -31748.3038 Press = 373.0197
	+Volume = 10998.4812
	+SHAKE stats (type/ave/delta) on step 1005000
	+ 2 0.957017 5.66063e-06
	+ 2 104.52 0.000458834
	+---------------- Step 1005000 ----- CPU = 9563.6364 (sec) ----------------
	+TotEng = -3222.6368 KinEng = 674.4030 Temp = 312.4976
	+PotEng = -3897.0398 E_bond = 1.2438 E_angle = 2.2356
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5940
	+E_coul = 27065.1205 E_long = -31748.2337 Press = 1204.1185
	+Volume = 11053.9455
	+SHAKE stats (type/ave/delta) on step 1010000
	+ 2 0.957014 9.41982e-06
	+ 2 104.52 0.000916705
	+---------------- Step 1010000 ----- CPU = 9609.2835 (sec) ----------------
	+TotEng = -3289.5142 KinEng = 638.2337 Temp = 295.7378
	+PotEng = -3927.7480 E_bond = 2.5496 E_angle = 2.0463
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0608
	+E_coul = 27051.1909 E_long = -31748.5956 Press = 431.1270
	+Volume = 11300.1137
	+SHAKE stats (type/ave/delta) on step 1015000
	+ 2 0.957021 5.6568e-06
	+ 2 104.52 0.000387295
	+---------------- Step 1015000 ----- CPU = 9655.5048 (sec) ----------------
	+TotEng = -3362.5154 KinEng = 630.1549 Temp = 291.9944
	+PotEng = -3992.6703 E_bond = 1.4590 E_angle = 0.9185
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1526
	+E_coul = 27002.8908 E_long = -31751.0911 Press = -107.2174
	+Volume = 10900.1091
	+SHAKE stats (type/ave/delta) on step 1020000
	+ 2 0.957013 7.04779e-06
	+ 2 104.52 0.000691327
	+---------------- Step 1020000 ----- CPU = 9700.1701 (sec) ----------------
	+TotEng = -3308.4353 KinEng = 604.4302 Temp = 280.0743
	+PotEng = -3912.8655 E_bond = 2.2890 E_angle = 1.6887
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.7502
	+E_coul = 27042.3653 E_long = -31750.9587 Press = 1071.1848
	+Volume = 10930.1877
	+SHAKE stats (type/ave/delta) on step 1025000
	+ 2 0.957002 9.31566e-06
	+ 2 104.52 0.000719907
	+---------------- Step 1025000 ----- CPU = 9746.1774 (sec) ----------------
	+TotEng = -3232.9316 KinEng = 661.2156 Temp = 306.3869
	+PotEng = -3894.1471 E_bond = 2.5702 E_angle = 1.6417
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.1136
	+E_coul = 27137.0272 E_long = -31748.4999 Press = -390.1340
	+Volume = 11119.0659
	+SHAKE stats (type/ave/delta) on step 1030000
	+ 2 0.95708 4.71259e-06
	+ 2 104.52 0.000400966
	+---------------- Step 1030000 ----- CPU = 9793.6370 (sec) ----------------
	+TotEng = -3343.4512 KinEng = 639.8932 Temp = 296.5068
	+PotEng = -3983.3444 E_bond = 2.5652 E_angle = 1.9465
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.0274
	+E_coul = 26996.0919 E_long = -31750.9754 Press = 1047.7738
	+Volume = 10524.8685
	+SHAKE stats (type/ave/delta) on step 1035000
	+ 2 0.957001 1.46118e-05
	+ 2 104.52 0.00111134
	+---------------- Step 1035000 ----- CPU = 9841.8337 (sec) ----------------
	+TotEng = -3340.3467 KinEng = 643.4073 Temp = 298.1351
	+PotEng = -3983.7541 E_bond = 3.0918 E_angle = 2.2720
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3302
	+E_coul = 27012.8528 E_long = -31752.3008 Press = -317.2906
	+Volume = 10870.0170
	+SHAKE stats (type/ave/delta) on step 1040000
	+ 2 0.956957 9.10918e-06
	+ 2 104.52 0.000683773
	+---------------- Step 1040000 ----- CPU = 9890.5787 (sec) ----------------
	+TotEng = -3304.6856 KinEng = 638.0686 Temp = 295.6613
	+PotEng = -3942.7542 E_bond = 0.6376 E_angle = 3.2783
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.6857
	+E_coul = 27125.6686 E_long = -31750.0244 Press = -320.2800
	+Volume = 10599.8963
	+SHAKE stats (type/ave/delta) on step 1045000
	+ 2 0.956951 6.59958e-06
	+ 2 104.52 0.000569325
	+---------------- Step 1045000 ----- CPU = 9938.4747 (sec) ----------------
	+TotEng = -3315.1174 KinEng = 656.8809 Temp = 304.3784
	+PotEng = -3971.9984 E_bond = 0.2414 E_angle = 2.2559
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.9475
	+E_coul = 27025.1466 E_long = -31749.5898 Press = 126.4172
	+Volume = 10905.9566
	+SHAKE stats (type/ave/delta) on step 1050000
	+ 2 0.95697 6.59251e-06
	+ 2 104.52 0.000466173
	+---------------- Step 1050000 ----- CPU = 9987.2399 (sec) ----------------
	+TotEng = -3317.3979 KinEng = 668.1783 Temp = 309.6132
	+PotEng = -3985.5762 E_bond = 3.2033 E_angle = 1.7140
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2951
	+E_coul = 26986.4267 E_long = -31751.2152 Press = 24.1795
	+Volume = 11082.4856
	+SHAKE stats (type/ave/delta) on step 1055000
	+ 2 0.957018 4.50086e-06
	+ 2 104.52 0.000481657
	+---------------- Step 1055000 ----- CPU = 10035.3591 (sec) ----------------
	+TotEng = -3360.6781 KinEng = 653.1659 Temp = 302.6570
	+PotEng = -4013.8440 E_bond = 2.0684 E_angle = 1.1789
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.5763
	+E_coul = 26935.3396 E_long = -31749.0072 Press = 674.4177
	+Volume = 11010.4384
	+SHAKE stats (type/ave/delta) on step 1060000
	+ 2 0.957024 3.90349e-06
	+ 2 104.52 0.00047651
	+---------------- Step 1060000 ----- CPU = 10082.9952 (sec) ----------------
	+TotEng = -3239.2763 KinEng = 657.4748 Temp = 304.6535
	+PotEng = -3896.7511 E_bond = 1.2695 E_angle = 2.9371
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.9548
	+E_coul = 27065.5398 E_long = -31747.4522 Press = 1182.3733
	+Volume = 10980.5536
	+SHAKE stats (type/ave/delta) on step 1065000
	+ 2 0.957002 5.06764e-06
	+ 2 104.52 0.000420503
	+---------------- Step 1065000 ----- CPU = 10131.3742 (sec) ----------------
	+TotEng = -3313.4188 KinEng = 645.6643 Temp = 299.1809
	+PotEng = -3959.0830 E_bond = 1.5229 E_angle = 1.8157
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.3998
	+E_coul = 27011.1577 E_long = -31751.9791 Press = 1419.6716
	+Volume = 10464.5634
	+SHAKE stats (type/ave/delta) on step 1070000
	+ 2 0.957043 6.17219e-06
	+ 2 104.52 0.000417867
	+---------------- Step 1070000 ----- CPU = 10179.7344 (sec) ----------------
	+TotEng = -3307.9672 KinEng = 638.9589 Temp = 296.0738
	+PotEng = -3946.9261 E_bond = 1.7153 E_angle = 1.8768
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7553
	+E_coul = 27071.2247 E_long = -31749.4982 Press = -372.5821
	+Volume = 10863.0622
	+SHAKE stats (type/ave/delta) on step 1075000
	+ 2 0.95699 5.33376e-06
	+ 2 104.52 0.000448231
	+---------------- Step 1075000 ----- CPU = 10228.1371 (sec) ----------------
	+TotEng = -3281.7537 KinEng = 666.2012 Temp = 308.6971
	+PotEng = -3947.9549 E_bond = 1.0443 E_angle = 4.1752
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.1797
	+E_coul = 27034.0628 E_long = -31750.4169 Press = 440.3186
	+Volume = 11031.9551
	+SHAKE stats (type/ave/delta) on step 1080000
	+ 2 0.956985 5.84438e-06
	+ 2 104.52 0.000569602
	+---------------- Step 1080000 ----- CPU = 10277.0596 (sec) ----------------
	+TotEng = -3295.5875 KinEng = 614.6802 Temp = 284.8239
	+PotEng = -3910.2677 E_bond = 2.9385 E_angle = 1.5655
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0854
	+E_coul = 27101.7858 E_long = -31752.6429 Press = 20.6984
	+Volume = 11152.0191
	+SHAKE stats (type/ave/delta) on step 1085000
	+ 2 0.956958 9.79403e-06
	+ 2 104.52 0.000828536
	+---------------- Step 1085000 ----- CPU = 10326.4352 (sec) ----------------
	+TotEng = -3292.0608 KinEng = 643.0736 Temp = 297.9805
	+PotEng = -3935.1345 E_bond = 1.6473 E_angle = 3.9112
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.6807
	+E_coul = 27079.3598 E_long = -31748.7335 Press = -33.4306
	+Volume = 10925.5641
	+SHAKE stats (type/ave/delta) on step 1090000
	+ 2 0.95696 7.71855e-06
	+ 2 104.52 0.000858289
	+---------------- Step 1090000 ----- CPU = 10375.1440 (sec) ----------------
	+TotEng = -3352.5583 KinEng = 607.5752 Temp = 281.5316
	+PotEng = -3960.1335 E_bond = 2.8048 E_angle = 2.1764
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.4601
	+E_coul = 26975.5407 E_long = -31749.1154 Press = 1097.0911
	+Volume = 10910.2537
	+SHAKE stats (type/ave/delta) on step 1095000
	+ 2 0.957059 5.3388e-06
	+ 2 104.52 0.000579364
	+---------------- Step 1095000 ----- CPU = 10423.6528 (sec) ----------------
	+TotEng = -3294.7188 KinEng = 624.1594 Temp = 289.2162
	+PotEng = -3918.8782 E_bond = 2.5104 E_angle = 4.1502
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6380
	+E_coul = 27111.0177 E_long = -31751.1945 Press = -367.4506
	+Volume = 10954.1746
	+SHAKE stats (type/ave/delta) on step 1100000
	+ 2 0.957048 1.21392e-05
	+ 2 104.52 0.000700723
	+---------------- Step 1100000 ----- CPU = 10473.6744 (sec) ----------------
	+TotEng = -3279.5925 KinEng = 640.1741 Temp = 296.6369
	+PotEng = -3919.7666 E_bond = 2.5435 E_angle = 1.6094
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.3727
	+E_coul = 27007.1792 E_long = -31751.4714 Press = 1213.9510
	+Volume = 11225.8759
	+SHAKE stats (type/ave/delta) on step 1105000
	+ 2 0.956967 1.12235e-05
	+ 2 104.52 0.000543358
	+---------------- Step 1105000 ----- CPU = 10522.2582 (sec) ----------------
	+TotEng = -3314.6157 KinEng = 639.9473 Temp = 296.5318
	+PotEng = -3954.5629 E_bond = 2.1248 E_angle = 4.0366
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.6647
	+E_coul = 27069.4830 E_long = -31750.8721 Press = -302.9945
	+Volume = 10890.4303
	+SHAKE stats (type/ave/delta) on step 1110000
	+ 2 0.956976 6.01352e-06
	+ 2 104.52 0.00044498
	+---------------- Step 1110000 ----- CPU = 10570.2843 (sec) ----------------
	+TotEng = -3287.0567 KinEng = 657.0958 Temp = 304.4779
	+PotEng = -3944.1525 E_bond = 0.5444 E_angle = 1.3978
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6102
	+E_coul = 27047.5993 E_long = -31748.3043 Press = -117.0841
	+Volume = 11184.7463
	+SHAKE stats (type/ave/delta) on step 1115000
	+ 2 0.956976 9.37838e-06
	+ 2 104.52 0.000705072
	+---------------- Step 1115000 ----- CPU = 10618.1391 (sec) ----------------
	+TotEng = -3236.4385 KinEng = 663.9145 Temp = 307.6375
	+PotEng = -3900.3530 E_bond = 1.5174 E_angle = 2.4506
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.3440
	+E_coul = 27080.9088 E_long = -31750.5738 Press = 688.6441
	+Volume = 10932.7850
	+SHAKE stats (type/ave/delta) on step 1120000
	+ 2 0.95703 5.71359e-06
	+ 2 104.52 0.000419667
	+---------------- Step 1120000 ----- CPU = 10667.0933 (sec) ----------------
	+TotEng = -3313.9234 KinEng = 635.4880 Temp = 294.4655
	+PotEng = -3949.4114 E_bond = 1.8207 E_angle = 0.9214
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1807
	+E_coul = 27038.9418 E_long = -31749.2761 Press = 846.0295
	+Volume = 10716.7224
	+SHAKE stats (type/ave/delta) on step 1125000
	+ 2 0.957024 1.02084e-05
	+ 2 104.52 0.00100185
	+---------------- Step 1125000 ----- CPU = 10715.7788 (sec) ----------------
	+TotEng = -3318.5739 KinEng = 640.1556 Temp = 296.6283
	+PotEng = -3958.7294 E_bond = 1.2947 E_angle = 1.9642
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.5881
	+E_coul = 27098.4604 E_long = -31749.0368 Press = -941.5746
	+Volume = 10728.4828
	+SHAKE stats (type/ave/delta) on step 1130000
	+ 2 0.956984 6.44148e-06
	+ 2 104.52 0.000509185
	+---------------- Step 1130000 ----- CPU = 10761.1024 (sec) ----------------
	+TotEng = -3271.2143 KinEng = 675.5230 Temp = 313.0165
	+PotEng = -3946.7372 E_bond = 1.7221 E_angle = 1.7611
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7109
	+E_coul = 27037.5065 E_long = -31745.4378 Press = -171.9769
	+Volume = 11254.6824
	+SHAKE stats (type/ave/delta) on step 1135000
	+ 2 0.957011 4.88891e-06
	+ 2 104.52 0.000412991
	+---------------- Step 1135000 ----- CPU = 10807.4076 (sec) ----------------
	+TotEng = -3257.2398 KinEng = 677.0894 Temp = 313.7424
	+PotEng = -3934.3293 E_bond = 0.6643 E_angle = 0.8403
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9808
	+E_coul = 27060.0028 E_long = -31747.8175 Press = 791.6936
	+Volume = 10874.8224
	+SHAKE stats (type/ave/delta) on step 1140000
	+ 2 0.956928 4.46236e-06
	+ 2 104.52 0.000423663
	+---------------- Step 1140000 ----- CPU = 10853.8094 (sec) ----------------
	+TotEng = -3338.6391 KinEng = 636.7471 Temp = 295.0490
	+PotEng = -3975.3862 E_bond = 0.9807 E_angle = 0.2360
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9944
	+E_coul = 27036.5180 E_long = -31749.1154 Press = -334.7681
	+Volume = 10966.0342
	+SHAKE stats (type/ave/delta) on step 1145000
	+ 2 0.957016 5.59148e-06
	+ 2 104.52 0.000449932
	+---------------- Step 1145000 ----- CPU = 10898.4398 (sec) ----------------
	+TotEng = -3303.6348 KinEng = 631.1783 Temp = 292.4686
	+PotEng = -3934.8131 E_bond = 1.5793 E_angle = 1.8429
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.4651
	+E_coul = 27086.1116 E_long = -31748.8119 Press = -511.7001
	+Volume = 11067.2808
	+SHAKE stats (type/ave/delta) on step 1150000
	+ 2 0.957045 4.99138e-06
	+ 2 104.52 0.000431356
	+---------------- Step 1150000 ----- CPU = 10943.2765 (sec) ----------------
	+TotEng = -3261.8119 KinEng = 665.2458 Temp = 308.2544
	+PotEng = -3927.0577 E_bond = 1.7358 E_angle = 0.5469
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5958
	+E_coul = 27124.6552 E_long = -31750.5914 Press = -783.4571
	+Volume = 11125.2622
	+SHAKE stats (type/ave/delta) on step 1155000
	+ 2 0.957005 7.63902e-06
	+ 2 104.52 0.000536439
	+---------------- Step 1155000 ----- CPU = 10990.4020 (sec) ----------------
	+TotEng = -3334.6421 KinEng = 650.1904 Temp = 301.2782
	+PotEng = -3984.8324 E_bond = 0.7491 E_angle = 1.2616
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3031
	+E_coul = 27032.0793 E_long = -31749.2256 Press = -356.2515
	+Volume = 10748.2160
	+SHAKE stats (type/ave/delta) on step 1160000
	+ 2 0.95699 8.72419e-06
	+ 2 104.52 0.000649018
	+---------------- Step 1160000 ----- CPU = 11038.3687 (sec) ----------------
	+TotEng = -3261.3324 KinEng = 664.6779 Temp = 307.9912
	+PotEng = -3926.0103 E_bond = 1.3978 E_angle = 2.0693
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1734
	+E_coul = 27063.5850 E_long = -31751.2358 Press = 322.7329
	+Volume = 10977.3243
	+SHAKE stats (type/ave/delta) on step 1165000
	+ 2 0.957011 5.21243e-06
	+ 2 104.52 0.000454136
	+---------------- Step 1165000 ----- CPU = 11088.3178 (sec) ----------------
	+TotEng = -3353.4947 KinEng = 621.8527 Temp = 288.1474
	+PotEng = -3975.3474 E_bond = 1.3498 E_angle = 0.9705
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9872
	+E_coul = 27020.2453 E_long = -31752.9002 Press = -90.5482
	+Volume = 10962.0876
	+SHAKE stats (type/ave/delta) on step 1170000
	+ 2 0.956951 5.57238e-06
	+ 2 104.52 0.000463478
	+---------------- Step 1170000 ----- CPU = 11137.0239 (sec) ----------------
	+TotEng = -3261.1784 KinEng = 664.9614 Temp = 308.1226
	+PotEng = -3926.1397 E_bond = 1.4976 E_angle = 4.1751
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.8051
	+E_coul = 27022.4716 E_long = -31748.0891 Press = 947.7558
	+Volume = 11078.6005
	+SHAKE stats (type/ave/delta) on step 1175000
	+ 2 0.956971 4.63668e-06
	+ 2 104.52 0.000409176
	+---------------- Step 1175000 ----- CPU = 11185.0555 (sec) ----------------
	+TotEng = -3291.1494 KinEng = 632.4303 Temp = 293.0487
	+PotEng = -3923.5797 E_bond = 0.3212 E_angle = 2.4686
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.2063
	+E_coul = 27087.9220 E_long = -31751.4978 Press = 148.4481
	+Volume = 10920.0387
	+SHAKE stats (type/ave/delta) on step 1180000
	+ 2 0.957032 7.59366e-06
	+ 2 104.52 0.000917025
	+---------------- Step 1180000 ----- CPU = 11232.7726 (sec) ----------------
	+TotEng = -3372.1013 KinEng = 651.3440 Temp = 301.8127
	+PotEng = -4023.4453 E_bond = 1.4052 E_angle = 2.1160
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8601
	+E_coul = 26959.1009 E_long = -31751.9275 Press = 59.2900
	+Volume = 11066.6126
	+SHAKE stats (type/ave/delta) on step 1185000
	+ 2 0.956961 1.36851e-05
	+ 2 104.52 0.0013335
	+---------------- Step 1185000 ----- CPU = 11280.7930 (sec) ----------------
	+TotEng = -3317.1973 KinEng = 637.4704 Temp = 295.3841
	+PotEng = -3954.6677 E_bond = 0.3496 E_angle = 0.7534
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.1258
	+E_coul = 27054.0114 E_long = -31746.9079 Press = -116.1790
	+Volume = 11028.7381
	+SHAKE stats (type/ave/delta) on step 1190000
	+ 2 0.95701 5.1605e-06
	+ 2 104.52 0.000415532
	+---------------- Step 1190000 ----- CPU = 11328.6364 (sec) ----------------
	+TotEng = -3295.3259 KinEng = 660.4940 Temp = 306.0525
	+PotEng = -3955.8198 E_bond = 1.3223 E_angle = 2.5837
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4612
	+E_coul = 27086.9622 E_long = -31750.1493 Press = -993.6671
	+Volume = 10970.0784
	+SHAKE stats (type/ave/delta) on step 1195000
	+ 2 0.956959 8.29341e-06
	+ 2 104.52 0.000566916
	+---------------- Step 1195000 ----- CPU = 11376.8291 (sec) ----------------
	+TotEng = -3335.9876 KinEng = 626.6940 Temp = 290.3907
	+PotEng = -3962.6816 E_bond = 1.1360 E_angle = 2.1837
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5904
	+E_coul = 27039.7876 E_long = -31750.3793 Press = 272.1800
	+Volume = 10688.7919
	+SHAKE stats (type/ave/delta) on step 1200000
	+ 2 0.956984 6.50927e-06
	+ 2 104.52 0.000465515
	+---------------- Step 1200000 ----- CPU = 11426.1606 (sec) ----------------
	+TotEng = -3317.0459 KinEng = 655.0371 Temp = 303.5240
	+PotEng = -3972.0830 E_bond = 1.5728 E_angle = 2.2441
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.9021
	+E_coul = 26997.6612 E_long = -31751.4632 Press = 521.6406
	+Volume = 11018.2020
	+SHAKE stats (type/ave/delta) on step 1205000
	+ 2 0.957085 7.16349e-06
	+ 2 104.52 0.000885415
	+---------------- Step 1205000 ----- CPU = 11473.6828 (sec) ----------------
	+TotEng = -3304.8201 KinEng = 656.1966 Temp = 304.0613
	+PotEng = -3961.0167 E_bond = 1.5691 E_angle = 0.5964
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9499
	+E_coul = 27056.6531 E_long = -31748.7852 Press = -820.6333
	+Volume = 11162.0074
	+SHAKE stats (type/ave/delta) on step 1210000
	+ 2 0.956996 6.78825e-06
	+ 2 104.52 0.000702966
	+---------------- Step 1210000 ----- CPU = 11522.0816 (sec) ----------------
	+TotEng = -3282.7276 KinEng = 656.6493 Temp = 304.2710
	+PotEng = -3939.3769 E_bond = 1.2561 E_angle = 4.1062
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2120
	+E_coul = 27071.3814 E_long = -31750.3326 Press = 104.6074
	+Volume = 10903.9445
	+SHAKE stats (type/ave/delta) on step 1215000
	+ 2 0.957061 4.1807e-06
	+ 2 104.52 0.000387886
	+---------------- Step 1215000 ----- CPU = 11569.9821 (sec) ----------------
	+TotEng = -3357.7243 KinEng = 633.2560 Temp = 293.4313
	+PotEng = -3990.9803 E_bond = 0.4823 E_angle = 2.1463
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9451
	+E_coul = 26973.6088 E_long = -31751.1627 Press = 483.5038
	+Volume = 10933.1109
	+SHAKE stats (type/ave/delta) on step 1220000
	+ 2 0.957051 1.41242e-05
	+ 2 104.52 0.000920298
	+---------------- Step 1220000 ----- CPU = 11618.4477 (sec) ----------------
	+TotEng = -3255.4799 KinEng = 641.7280 Temp = 297.3570
	+PotEng = -3897.2079 E_bond = 1.3883 E_angle = 3.2882
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 659.1989
	+E_coul = 27189.0557 E_long = -31750.1390 Press = -1594.7185
	+Volume = 11301.9795
	+SHAKE stats (type/ave/delta) on step 1225000
	+ 2 0.956963 4.5409e-06
	+ 2 104.52 0.000395432
	+---------------- Step 1225000 ----- CPU = 11666.4797 (sec) ----------------
	+TotEng = -3365.0861 KinEng = 636.0923 Temp = 294.7456
	+PotEng = -4001.1784 E_bond = 1.2799 E_angle = 0.7388
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8615
	+E_coul = 26980.3114 E_long = -31750.3701 Press = -154.0587
	+Volume = 11181.6769
	+SHAKE stats (type/ave/delta) on step 1230000
	+ 2 0.957026 6.66636e-06
	+ 2 104.52 0.000524252
	+---------------- Step 1230000 ----- CPU = 11714.7166 (sec) ----------------
	+TotEng = -3310.0127 KinEng = 643.6517 Temp = 298.2484
	+PotEng = -3953.6644 E_bond = 2.0536 E_angle = 1.2718
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3508
	+E_coul = 27041.5413 E_long = -31751.8819 Press = 143.3935
	+Volume = 10906.6468
	+SHAKE stats (type/ave/delta) on step 1235000
	+ 2 0.956986 3.97912e-06
	+ 2 104.52 0.000425625
	+---------------- Step 1235000 ----- CPU = 11762.3487 (sec) ----------------
	+TotEng = -3258.7947 KinEng = 644.2590 Temp = 298.5297
	+PotEng = -3903.0537 E_bond = 1.0599 E_angle = 0.8199
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8089
	+E_coul = 27113.4748 E_long = -31749.2171 Press = 504.9685
	+Volume = 10817.8543
	+SHAKE stats (type/ave/delta) on step 1240000
	+ 2 0.95696 4.62146e-06
	+ 2 104.52 0.000474269
	+---------------- Step 1240000 ----- CPU = 11810.0761 (sec) ----------------
	+TotEng = -3321.9352 KinEng = 632.6850 Temp = 293.1667
	+PotEng = -3954.6202 E_bond = 0.4570 E_angle = 2.1397
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3594
	+E_coul = 27028.5207 E_long = -31747.0969 Press = 52.2031
	+Volume = 11157.3839
	+SHAKE stats (type/ave/delta) on step 1245000
	+ 2 0.95694 4.88043e-06
	+ 2 104.52 0.000442675
	+---------------- Step 1245000 ----- CPU = 11857.4141 (sec) ----------------
	+TotEng = -3285.1872 KinEng = 638.2041 Temp = 295.7241
	+PotEng = -3923.3913 E_bond = 2.7401 E_angle = 1.3147
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.5326
	+E_coul = 27006.5758 E_long = -31749.5544 Press = 2157.7216
	+Volume = 10792.4832
	+SHAKE stats (type/ave/delta) on step 1250000
	+ 2 0.957017 6.02504e-06
	+ 2 104.52 0.000754389
	+---------------- Step 1250000 ----- CPU = 11906.3097 (sec) ----------------
	+TotEng = -3259.9410 KinEng = 683.3175 Temp = 316.6283
	+PotEng = -3943.2585 E_bond = 1.8828 E_angle = 1.9251
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.9820
	+E_coul = 27107.0628 E_long = -31749.1111 Press = -1276.7644
	+Volume = 11256.7024
	+SHAKE stats (type/ave/delta) on step 1255000
	+ 2 0.956944 5.73221e-06
	+ 2 104.52 0.000512162
	+---------------- Step 1255000 ----- CPU = 11952.6051 (sec) ----------------
	+TotEng = -3322.7220 KinEng = 598.0668 Temp = 277.1257
	+PotEng = -3920.7888 E_bond = 0.8264 E_angle = 0.9598
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.7954
	+E_coul = 27034.0303 E_long = -31749.4006 Press = 1195.7538
	+Volume = 10961.1943
	+SHAKE stats (type/ave/delta) on step 1260000
	+ 2 0.95701 4.57533e-06
	+ 2 104.52 0.000425509
	+---------------- Step 1260000 ----- CPU = 11997.8889 (sec) ----------------
	+TotEng = -3301.1590 KinEng = 639.7193 Temp = 296.4262
	+PotEng = -3940.8783 E_bond = 0.8955 E_angle = 1.3816
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.3087
	+E_coul = 27058.7858 E_long = -31749.2500 Press = -359.7052
	+Volume = 11371.4725
	+SHAKE stats (type/ave/delta) on step 1265000
	+ 2 0.957038 5.37716e-06
	+ 2 104.52 0.000444214
	+---------------- Step 1265000 ----- CPU = 12042.4379 (sec) ----------------
	+TotEng = -3343.2203 KinEng = 610.4658 Temp = 282.8710
	+PotEng = -3953.6862 E_bond = 0.9407 E_angle = 0.3804
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7994
	+E_coul = 27066.4719 E_long = -31752.2784 Press = -247.0877
	+Volume = 11038.4773
	+SHAKE stats (type/ave/delta) on step 1270000
	+ 2 0.957036 5.30035e-06
	+ 2 104.52 0.000432439
	+---------------- Step 1270000 ----- CPU = 12087.6864 (sec) ----------------
	+TotEng = -3251.6893 KinEng = 659.4576 Temp = 305.5723
	+PotEng = -3911.1469 E_bond = 1.7457 E_angle = 0.8366
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3916
	+E_coul = 27100.5383 E_long = -31746.6591 Press = -29.8757
	+Volume = 11042.6669
	+SHAKE stats (type/ave/delta) on step 1275000
	+ 2 0.956996 1.08694e-05
	+ 2 104.52 0.00150776
	+---------------- Step 1275000 ----- CPU = 12132.1298 (sec) ----------------
	+TotEng = -3338.1934 KinEng = 651.4811 Temp = 301.8763
	+PotEng = -3989.6745 E_bond = 1.7297 E_angle = 1.6342
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2290
	+E_coul = 26993.0450 E_long = -31751.3125 Press = 304.9711
	+Volume = 10948.6278
	+SHAKE stats (type/ave/delta) on step 1280000
	+ 2 0.957037 6.61675e-06
	+ 2 104.52 0.000608636
	+---------------- Step 1280000 ----- CPU = 12178.5660 (sec) ----------------
	+TotEng = -3326.3050 KinEng = 653.0028 Temp = 302.5814
	+PotEng = -3979.3078 E_bond = 0.1847 E_angle = 2.4527
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7021
	+E_coul = 27017.6755 E_long = -31749.3228 Press = -66.5233
	+Volume = 10976.7046
	+SHAKE stats (type/ave/delta) on step 1285000
	+ 2 0.957029 8.66155e-06
	+ 2 104.52 0.000706229
	+---------------- Step 1285000 ----- CPU = 12225.3534 (sec) ----------------
	+TotEng = -3319.1122 KinEng = 649.1125 Temp = 300.7787
	+PotEng = -3968.2248 E_bond = 3.4179 E_angle = 3.9623
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3833
	+E_coul = 27020.0287 E_long = -31749.0169 Press = 443.4767
	+Volume = 10819.8678
	+SHAKE stats (type/ave/delta) on step 1290000
	+ 2 0.956993 5.46954e-06
	+ 2 104.52 0.000460244
	+---------------- Step 1290000 ----- CPU = 12273.5787 (sec) ----------------
	+TotEng = -3281.0973 KinEng = 664.1013 Temp = 307.7241
	+PotEng = -3945.1987 E_bond = 1.4381 E_angle = 2.3472
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2821
	+E_coul = 27058.7679 E_long = -31747.0339 Press = 51.8457
	+Volume = 10906.5445
	+SHAKE stats (type/ave/delta) on step 1295000
	+ 2 0.956983 8.85868e-06
	+ 2 104.52 0.000633305
	+---------------- Step 1295000 ----- CPU = 12320.9886 (sec) ----------------
	+TotEng = -3261.3624 KinEng = 636.1093 Temp = 294.7535
	+PotEng = -3897.4717 E_bond = 2.0511 E_angle = 1.8284
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0610
	+E_coul = 27088.7022 E_long = -31748.1144 Press = 234.6563
	+Volume = 11071.1634
	+SHAKE stats (type/ave/delta) on step 1300000
	+ 2 0.957037 4.23642e-06
	+ 2 104.52 0.000436968
	+---------------- Step 1300000 ----- CPU = 12369.1463 (sec) ----------------
	+TotEng = -3316.9083 KinEng = 627.1995 Temp = 290.6249
	+PotEng = -3944.1078 E_bond = 1.0020 E_angle = 1.6467
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.9330
	+E_coul = 27080.7455 E_long = -31750.4351 Press = 28.9985
	+Volume = 10687.2292
	+SHAKE stats (type/ave/delta) on step 1305000
	+ 2 0.957025 8.73389e-06
	+ 2 104.52 0.000523504
	+---------------- Step 1305000 ----- CPU = 12416.6739 (sec) ----------------
	+TotEng = -3258.3101 KinEng = 672.4407 Temp = 311.5883
	+PotEng = -3930.7508 E_bond = 3.4825 E_angle = 1.3569
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.7914
	+E_coul = 27047.0490 E_long = -31748.4306 Press = 1094.9925
	+Volume = 10826.1367
	+SHAKE stats (type/ave/delta) on step 1310000
	+ 2 0.957019 5.45085e-06
	+ 2 104.52 0.000385284
	+---------------- Step 1310000 ----- CPU = 12463.0891 (sec) ----------------
	+TotEng = -3303.7165 KinEng = 644.3432 Temp = 298.5688
	+PotEng = -3948.0597 E_bond = 0.3734 E_angle = 4.2071
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1059
	+E_coul = 27052.8952 E_long = -31748.6414 Press = -117.1491
	+Volume = 11182.4002
	+SHAKE stats (type/ave/delta) on step 1315000
	+ 2 0.956987 6.34973e-06
	+ 2 104.52 0.000666287
	+---------------- Step 1315000 ----- CPU = 12510.2977 (sec) ----------------
	+TotEng = -3281.4033 KinEng = 691.0059 Temp = 320.1908
	+PotEng = -3972.4091 E_bond = 0.2597 E_angle = 2.4057
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.7140
	+E_coul = 27083.5512 E_long = -31752.3397 Press = -553.4778
	+Volume = 10683.2183
	+SHAKE stats (type/ave/delta) on step 1320000
	+ 2 0.956996 8.44592e-06
	+ 2 104.52 0.000813971
	+---------------- Step 1320000 ----- CPU = 12558.8225 (sec) ----------------
	+TotEng = -3326.0491 KinEng = 625.0307 Temp = 289.6199
	+PotEng = -3951.0797 E_bond = 0.4896 E_angle = 1.0179
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3623
	+E_coul = 27069.9298 E_long = -31748.8793 Press = -253.3660
	+Volume = 10832.6919
	+SHAKE stats (type/ave/delta) on step 1325000
	+ 2 0.957023 8.05827e-06
	+ 2 104.52 0.000442147
	+---------------- Step 1325000 ----- CPU = 12606.5548 (sec) ----------------
	+TotEng = -3320.2129 KinEng = 629.4258 Temp = 291.6565
	+PotEng = -3949.6387 E_bond = 0.7271 E_angle = 1.2776
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.1749
	+E_coul = 27102.6260 E_long = -31749.4443 Press = -787.7392
	+Volume = 10899.8909
	+SHAKE stats (type/ave/delta) on step 1330000
	+ 2 0.956998 1.3782e-05
	+ 2 104.52 0.00152939
	+---------------- Step 1330000 ----- CPU = 12655.0953 (sec) ----------------
	+TotEng = -3197.2413 KinEng = 668.1329 Temp = 309.5922
	+PotEng = -3865.3742 E_bond = 1.0343 E_angle = 2.0556
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1184
	+E_coul = 27145.7380 E_long = -31750.3206 Press = 835.7960
	+Volume = 10836.2199
	+SHAKE stats (type/ave/delta) on step 1335000
	+ 2 0.957009 5.90827e-06
	+ 2 104.52 0.00066131
	+---------------- Step 1335000 ----- CPU = 12703.9508 (sec) ----------------
	+TotEng = -3287.3761 KinEng = 661.6714 Temp = 306.5981
	+PotEng = -3949.0475 E_bond = 0.6744 E_angle = 2.1128
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8723
	+E_coul = 27044.5897 E_long = -31749.2967 Press = 140.2236
	+Volume = 10955.3027
	+SHAKE stats (type/ave/delta) on step 1340000
	+ 2 0.956998 4.46734e-06
	+ 2 104.52 0.000399413
	+---------------- Step 1340000 ----- CPU = 12751.7119 (sec) ----------------
	+TotEng = -3282.4332 KinEng = 645.4671 Temp = 299.0896
	+PotEng = -3927.9003 E_bond = 0.4355 E_angle = 1.7185
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6453
	+E_coul = 27043.7565 E_long = -31746.4561 Press = 930.0643
	+Volume = 10955.1647
	+SHAKE stats (type/ave/delta) on step 1345000
	+ 2 0.957032 5.74289e-06
	+ 2 104.52 0.000572858
	+---------------- Step 1345000 ----- CPU = 12800.5867 (sec) ----------------
	+TotEng = -3268.3022 KinEng = 664.4257 Temp = 307.8744
	+PotEng = -3932.7279 E_bond = 0.7676 E_angle = 0.7714
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5113
	+E_coul = 27053.8026 E_long = -31748.5807 Press = 713.3397
	+Volume = 10870.4217
	+SHAKE stats (type/ave/delta) on step 1350000
	+ 2 0.957015 1.057e-05
	+ 2 104.52 0.00131278
	+---------------- Step 1350000 ----- CPU = 12849.1084 (sec) ----------------
	+TotEng = -3297.7468 KinEng = 659.1621 Temp = 305.4354
	+PotEng = -3956.9089 E_bond = 1.3216 E_angle = 1.0441
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0076
	+E_coul = 27036.9486 E_long = -31749.2309 Press = 68.3715
	+Volume = 10987.2411
	+SHAKE stats (type/ave/delta) on step 1355000
	+ 2 0.957021 6.52641e-06
	+ 2 104.52 0.000556518
	+---------------- Step 1355000 ----- CPU = 12897.8150 (sec) ----------------
	+TotEng = -3254.2578 KinEng = 670.3333 Temp = 310.6118
	+PotEng = -3924.5911 E_bond = 1.3447 E_angle = 2.7018
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.2674
	+E_coul = 27009.5046 E_long = -31746.4097 Press = 1026.5810
	+Volume = 11306.7495
	+SHAKE stats (type/ave/delta) on step 1360000
	+ 2 0.956983 7.37077e-06
	+ 2 104.52 0.000632053
	+---------------- Step 1360000 ----- CPU = 12947.5874 (sec) ----------------
	+TotEng = -3290.7086 KinEng = 627.2842 Temp = 290.6642
	+PotEng = -3917.9928 E_bond = 0.5730 E_angle = 1.7904
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6058
	+E_coul = 27081.9153 E_long = -31746.8773 Press = 372.4716
	+Volume = 10943.1142
	+SHAKE stats (type/ave/delta) on step 1365000
	+ 2 0.956951 8.49816e-06
	+ 2 104.52 0.000560437
	+---------------- Step 1365000 ----- CPU = 12996.0102 (sec) ----------------
	+TotEng = -3365.2507 KinEng = 646.1777 Temp = 299.4188
	+PotEng = -4011.4284 E_bond = 1.1696 E_angle = 2.0133
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.6075
	+E_coul = 26939.4381 E_long = -31749.6568 Press = 718.7840
	+Volume = 10670.0230
	+SHAKE stats (type/ave/delta) on step 1370000
	+ 2 0.956994 8.62122e-06
	+ 2 104.52 0.000632004
	+---------------- Step 1370000 ----- CPU = 13043.7974 (sec) ----------------
	+TotEng = -3300.3484 KinEng = 630.0056 Temp = 291.9252
	+PotEng = -3930.3541 E_bond = 0.5396 E_angle = 1.0367
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9088
	+E_coul = 27088.1187 E_long = -31751.9578 Press = 151.5372
	+Volume = 10906.7120
	+SHAKE stats (type/ave/delta) on step 1375000
	+ 2 0.956982 1.15041e-05
	+ 2 104.52 0.000943201
	+---------------- Step 1375000 ----- CPU = 13091.8964 (sec) ----------------
	+TotEng = -3332.7540 KinEng = 642.8612 Temp = 297.8821
	+PotEng = -3975.6153 E_bond = 1.0024 E_angle = 2.3956
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9437
	+E_coul = 26989.2911 E_long = -31752.2481 Press = 556.4950
	+Volume = 10883.4704
	+SHAKE stats (type/ave/delta) on step 1380000
	+ 2 0.956988 5.99396e-06
	+ 2 104.52 0.000439259
	+---------------- Step 1380000 ----- CPU = 13137.3150 (sec) ----------------
	+TotEng = -3308.6774 KinEng = 625.5606 Temp = 289.8655
	+PotEng = -3934.2379 E_bond = 0.5501 E_angle = 1.7792
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.9271
	+E_coul = 27044.5683 E_long = -31749.0627 Press = 934.2878
	+Volume = 10947.4042
	+SHAKE stats (type/ave/delta) on step 1385000
	+ 2 0.957007 1.03743e-05
	+ 2 104.52 0.000636051
	+---------------- Step 1385000 ----- CPU = 13183.1583 (sec) ----------------
	+TotEng = -3277.7295 KinEng = 648.3262 Temp = 300.4144
	+PotEng = -3926.0558 E_bond = 0.8537 E_angle = 2.1183
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9716
	+E_coul = 27121.1043 E_long = -31750.1037 Press = -965.8407
	+Volume = 11049.4549
	+SHAKE stats (type/ave/delta) on step 1390000
	+ 2 0.957 1.10418e-05
	+ 2 104.52 0.000730366
	+---------------- Step 1390000 ----- CPU = 13229.0603 (sec) ----------------
	+TotEng = -3322.3982 KinEng = 653.3937 Temp = 302.7625
	+PotEng = -3975.7919 E_bond = 0.8424 E_angle = 1.7367
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.1495
	+E_coul = 26968.4730 E_long = -31746.9935 Press = 1043.2794
	+Volume = 10891.8476
	+SHAKE stats (type/ave/delta) on step 1395000
	+ 2 0.956949 6.05019e-06
	+ 2 104.52 0.000505654
	+---------------- Step 1395000 ----- CPU = 13274.6397 (sec) ----------------
	+TotEng = -3314.0741 KinEng = 660.4304 Temp = 306.0231
	+PotEng = -3974.5045 E_bond = 0.1936 E_angle = 0.5268
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.0354
	+E_coul = 27003.3570 E_long = -31750.6173 Press = -209.5808
	+Volume = 11421.9651
	+SHAKE stats (type/ave/delta) on step 1400000
	+ 2 0.957023 4.84885e-06
	+ 2 104.52 0.00036711
	+---------------- Step 1400000 ----- CPU = 13320.0490 (sec) ----------------
	+TotEng = -3390.2918 KinEng = 628.5281 Temp = 291.2405
	+PotEng = -4018.8198 E_bond = 0.4632 E_angle = 1.8529
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.5939
	+E_coul = 26932.4826 E_long = -31747.2124 Press = 276.7268
	+Volume = 11034.1759
	+SHAKE stats (type/ave/delta) on step 1405000
	+ 2 0.956996 1.04516e-05
	+ 2 104.52 0.000968104
	+---------------- Step 1405000 ----- CPU = 13369.3357 (sec) ----------------
	+TotEng = -3349.0659 KinEng = 642.9319 Temp = 297.9148
	+PotEng = -3991.9978 E_bond = 0.7536 E_angle = 1.1108
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4532
	+E_coul = 26986.8574 E_long = -31749.1728 Press = -66.9259
	+Volume = 11109.7193
	+SHAKE stats (type/ave/delta) on step 1410000
	+ 2 0.957004 8.00891e-06
	+ 2 104.52 0.000517934
	+---------------- Step 1410000 ----- CPU = 13417.6534 (sec) ----------------
	+TotEng = -3311.4182 KinEng = 627.7645 Temp = 290.8867
	+PotEng = -3939.1827 E_bond = 0.2864 E_angle = 1.6418
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3566
	+E_coul = 27058.1325 E_long = -31748.6001 Press = 179.0110
	+Volume = 11025.0193
	+SHAKE stats (type/ave/delta) on step 1415000
	+ 2 0.957006 6.74794e-06
	+ 2 104.52 0.000586623
	+---------------- Step 1415000 ----- CPU = 13465.6681 (sec) ----------------
	+TotEng = -3333.3735 KinEng = 649.9429 Temp = 301.1635
	+PotEng = -3983.3163 E_bond = 1.2467 E_angle = 1.9237
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1999
	+E_coul = 26983.4867 E_long = -31750.1734 Press = 345.5324
	+Volume = 11048.8615
	+SHAKE stats (type/ave/delta) on step 1420000
	+ 2 0.957016 6.61152e-06
	+ 2 104.52 0.000459097
	+---------------- Step 1420000 ----- CPU = 13512.9261 (sec) ----------------
	+TotEng = -3389.0327 KinEng = 625.1483 Temp = 289.6745
	+PotEng = -4014.1811 E_bond = 0.8763 E_angle = 2.0875
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.2492
	+E_coul = 26942.9643 E_long = -31752.3583 Press = 644.0925
	+Volume = 10858.0656
	+SHAKE stats (type/ave/delta) on step 1425000
	+ 2 0.957018 5.85763e-06
	+ 2 104.52 0.000482381
	+---------------- Step 1425000 ----- CPU = 13560.0186 (sec) ----------------
	+TotEng = -3319.6496 KinEng = 654.8979 Temp = 303.4595
	+PotEng = -3974.5475 E_bond = 1.7670 E_angle = 1.1612
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8360
	+E_coul = 27018.8307 E_long = -31750.1424 Press = 151.9918
	+Volume = 10875.3865
	+SHAKE stats (type/ave/delta) on step 1430000
	+ 2 0.956996 4.79109e-06
	+ 2 104.52 0.000416504
	+---------------- Step 1430000 ----- CPU = 13608.3272 (sec) ----------------
	+TotEng = -3274.9691 KinEng = 641.7595 Temp = 297.3715
	+PotEng = -3916.7286 E_bond = 1.1818 E_angle = 0.6837
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.4084
	+E_coul = 27125.1043 E_long = -31749.1067 Press = -341.0192
	+Volume = 11148.9424
	+SHAKE stats (type/ave/delta) on step 1435000
	+ 2 0.957078 1.03992e-05
	+ 2 104.52 0.000703425
	+---------------- Step 1435000 ----- CPU = 13657.4134 (sec) ----------------
	+TotEng = -3324.0856 KinEng = 650.5758 Temp = 301.4568
	+PotEng = -3974.6614 E_bond = 2.8975 E_angle = 0.4805
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3152
	+E_coul = 27026.1428 E_long = -31749.4973 Press = -404.0621
	+Volume = 10974.8958
	+SHAKE stats (type/ave/delta) on step 1440000
	+ 2 0.956948 1.4722e-05
	+ 2 104.52 0.00106221
	+---------------- Step 1440000 ----- CPU = 13705.9287 (sec) ----------------
	+TotEng = -3301.8994 KinEng = 665.3925 Temp = 308.3224
	+PotEng = -3967.2919 E_bond = 0.4499 E_angle = 3.3424
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.6778
	+E_coul = 27060.8792 E_long = -31745.6413 Press = -558.2325
	+Volume = 10935.5892
	+SHAKE stats (type/ave/delta) on step 1445000
	+ 2 0.956988 1.78538e-05
	+ 2 104.52 0.00157224
	+---------------- Step 1445000 ----- CPU = 13753.8651 (sec) ----------------
	+TotEng = -3296.3987 KinEng = 635.0720 Temp = 294.2728
	+PotEng = -3931.4707 E_bond = 1.0605 E_angle = 0.4330
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.3389
	+E_coul = 27143.5567 E_long = -31748.8597 Press = -941.1276
	+Volume = 10895.7755
	+SHAKE stats (type/ave/delta) on step 1450000
	+ 2 0.95696 6.22717e-06
	+ 2 104.52 0.000446027
	+---------------- Step 1450000 ----- CPU = 13802.7750 (sec) ----------------
	+TotEng = -3221.8185 KinEng = 673.6634 Temp = 312.1548
	+PotEng = -3895.4819 E_bond = 0.7380 E_angle = 1.6850
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6651
	+E_coul = 27118.0854 E_long = -31749.6555 Press = 497.9760
	+Volume = 10833.5566
	+SHAKE stats (type/ave/delta) on step 1455000
	+ 2 0.957035 1.11316e-05
	+ 2 104.52 0.000886566
	+---------------- Step 1455000 ----- CPU = 13851.5325 (sec) ----------------
	+TotEng = -3282.9922 KinEng = 639.4720 Temp = 296.3116
	+PotEng = -3922.4642 E_bond = 2.3023 E_angle = 1.7579
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0996
	+E_coul = 27087.3874 E_long = -31750.0114 Press = 653.1357
	+Volume = 10801.2482
	+SHAKE stats (type/ave/delta) on step 1460000
	+ 2 0.95699 1.17627e-05
	+ 2 104.52 0.000980312
	+---------------- Step 1460000 ----- CPU = 13899.2567 (sec) ----------------
	+TotEng = -3323.5782 KinEng = 646.9302 Temp = 299.7675
	+PotEng = -3970.5084 E_bond = 0.6243 E_angle = 0.6499
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2166
	+E_coul = 27002.6164 E_long = -31749.6156 Press = 114.0280
	+Volume = 11205.6014
	+SHAKE stats (type/ave/delta) on step 1465000
	+ 2 0.957028 8.3649e-06
	+ 2 104.52 0.000701262
	+---------------- Step 1465000 ----- CPU = 13945.5898 (sec) ----------------
	+TotEng = -3316.8420 KinEng = 649.7781 Temp = 301.0871
	+PotEng = -3966.6201 E_bond = 1.6100 E_angle = 1.8261
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8648
	+E_coul = 27044.7051 E_long = -31749.6262 Press = -412.9303
	+Volume = 11170.9003
	+SHAKE stats (type/ave/delta) on step 1470000
	+ 2 0.956998 1.34503e-05
	+ 2 104.52 0.000957569
	+---------------- Step 1470000 ----- CPU = 13992.5648 (sec) ----------------
	+TotEng = -3310.7369 KinEng = 638.4161 Temp = 295.8223
	+PotEng = -3949.1530 E_bond = 1.3768 E_angle = 3.9130
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.0803
	+E_coul = 27008.9475 E_long = -31748.4706 Press = 522.8519
	+Volume = 11025.3434
	+SHAKE stats (type/ave/delta) on step 1475000
	+ 2 0.956986 1.13266e-05
	+ 2 104.52 0.000610866
	+---------------- Step 1475000 ----- CPU = 14039.5882 (sec) ----------------
	+TotEng = -3305.8969 KinEng = 614.4190 Temp = 284.7028
	+PotEng = -3920.3159 E_bond = 1.5457 E_angle = 3.1624
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.9622
	+E_coul = 27043.4380 E_long = -31748.4241 Press = 1256.3627
	+Volume = 11000.5972
	+SHAKE stats (type/ave/delta) on step 1480000
	+ 2 0.956997 1.27345e-05
	+ 2 104.52 0.00109063
	+---------------- Step 1480000 ----- CPU = 14086.5212 (sec) ----------------
	+TotEng = -3289.4810 KinEng = 636.3054 Temp = 294.8443
	+PotEng = -3925.7864 E_bond = 0.7702 E_angle = 0.7853
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1608
	+E_coul = 27111.9343 E_long = -31749.4369 Press = -759.4649
	+Volume = 11124.5535
	+SHAKE stats (type/ave/delta) on step 1485000
	+ 2 0.957056 6.34496e-06
	+ 2 104.52 0.00046804
	+---------------- Step 1485000 ----- CPU = 14134.5574 (sec) ----------------
	+TotEng = -3215.6074 KinEng = 666.2345 Temp = 308.7125
	+PotEng = -3881.8420 E_bond = 0.8013 E_angle = 2.5057
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8380
	+E_coul = 27103.5647 E_long = -31748.5516 Press = 920.2586
	+Volume = 10933.5340
	+SHAKE stats (type/ave/delta) on step 1490000
	+ 2 0.957011 4.69894e-06
	+ 2 104.52 0.000371088
	+---------------- Step 1490000 ----- CPU = 14181.9232 (sec) ----------------
	+TotEng = -3308.4044 KinEng = 649.0081 Temp = 300.7303
	+PotEng = -3957.4125 E_bond = 0.8270 E_angle = 2.3640
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 847.5133
	+E_coul = 26941.9878 E_long = -31750.1047 Press = 1940.4370
	+Volume = 10943.1547
	+SHAKE stats (type/ave/delta) on step 1495000
	+ 2 0.957022 5.98789e-06
	+ 2 104.52 0.000538926
	+---------------- Step 1495000 ----- CPU = 14231.1188 (sec) ----------------
	+TotEng = -3342.5582 KinEng = 634.4231 Temp = 293.9721
	+PotEng = -3976.9813 E_bond = 0.1584 E_angle = 0.9444
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.1263
	+E_coul = 26983.4022 E_long = -31750.6127 Press = 603.5874
	+Volume = 10976.7836
	+SHAKE stats (type/ave/delta) on step 1500000
	+ 2 0.956932 1.32181e-05
	+ 2 104.52 0.000585787
	+---------------- Step 1500000 ----- CPU = 14278.8429 (sec) ----------------
	+TotEng = -3281.2077 KinEng = 638.9282 Temp = 296.0596
	+PotEng = -3920.1358 E_bond = 0.9736 E_angle = 1.3882
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6850
	+E_coul = 27107.1870 E_long = -31748.3696 Press = -796.2007
	+Volume = 11412.5386
	+SHAKE stats (type/ave/delta) on step 1505000
	+ 2 0.957034 5.01741e-06
	+ 2 104.52 0.000368283
	+---------------- Step 1505000 ----- CPU = 14324.2594 (sec) ----------------
	+TotEng = -3273.9612 KinEng = 635.0353 Temp = 294.2558
	+PotEng = -3908.9965 E_bond = 0.4565 E_angle = 2.0205
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1077
	+E_coul = 27116.4842 E_long = -31752.0655 Press = 237.9383
	+Volume = 10924.2586
	+SHAKE stats (type/ave/delta) on step 1510000
	+ 2 0.95699 1.21524e-05
	+ 2 104.52 0.000894232
	+---------------- Step 1510000 ----- CPU = 14369.3617 (sec) ----------------
	+TotEng = -3220.9462 KinEng = 696.5632 Temp = 322.7659
	+PotEng = -3917.5095 E_bond = 0.8384 E_angle = 1.4528
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.3236
	+E_coul = 27045.2897 E_long = -31746.4140 Press = 942.2770
	+Volume = 10930.0818
	+SHAKE stats (type/ave/delta) on step 1515000
	+ 2 0.956963 8.05762e-06
	+ 2 104.52 0.000619499
	+---------------- Step 1515000 ----- CPU = 14414.9548 (sec) ----------------
	+TotEng = -3345.6813 KinEng = 653.6476 Temp = 302.8802
	+PotEng = -3999.3289 E_bond = 0.7217 E_angle = 1.1093
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6503
	+E_coul = 27024.6745 E_long = -31750.4847 Press = -775.8591
	+Volume = 11031.8452
	+SHAKE stats (type/ave/delta) on step 1520000
	+ 2 0.957006 1.5207e-05
	+ 2 104.52 0.0010625
	+---------------- Step 1520000 ----- CPU = 14460.8458 (sec) ----------------
	+TotEng = -3320.0588 KinEng = 644.7650 Temp = 298.7642
	+PotEng = -3964.8238 E_bond = 1.4647 E_angle = 0.9826
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.4258
	+E_coul = 26988.9132 E_long = -31749.6100 Press = 1115.5418
	+Volume = 10839.5858
	+SHAKE stats (type/ave/delta) on step 1525000
	+ 2 0.957047 5.17659e-06
	+ 2 104.52 0.00040458
	+---------------- Step 1525000 ----- CPU = 14506.1434 (sec) ----------------
	+TotEng = -3265.4664 KinEng = 649.1061 Temp = 300.7758
	+PotEng = -3914.5725 E_bond = 0.5651 E_angle = 1.9581
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5958
	+E_coul = 27089.7615 E_long = -31749.4530 Press = 440.0512
	+Volume = 11105.5653
	+SHAKE stats (type/ave/delta) on step 1530000
	+ 2 0.956966 5.60131e-06
	+ 2 104.52 0.00045294
	+---------------- Step 1530000 ----- CPU = 14554.3104 (sec) ----------------
	+TotEng = -3302.6295 KinEng = 649.1883 Temp = 300.8138
	+PotEng = -3951.8177 E_bond = 0.3346 E_angle = 0.3981
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3635
	+E_coul = 27072.4096 E_long = -31751.3236 Press = -245.4650
	+Volume = 10784.0688
	+SHAKE stats (type/ave/delta) on step 1535000
	+ 2 0.956992 4.76594e-06
	+ 2 104.52 0.000440309
	+---------------- Step 1535000 ----- CPU = 14603.0057 (sec) ----------------
	+TotEng = -3307.5912 KinEng = 677.8136 Temp = 314.0779
	+PotEng = -3985.4048 E_bond = 0.0996 E_angle = 2.8674
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3455
	+E_coul = 26995.2124 E_long = -31751.9297 Press = 189.5325
	+Volume = 11047.1822
	+SHAKE stats (type/ave/delta) on step 1540000
	+ 2 0.957053 1.25911e-05
	+ 2 104.52 0.000912047
	+---------------- Step 1540000 ----- CPU = 14651.1756 (sec) ----------------
	+TotEng = -3244.2269 KinEng = 656.5424 Temp = 304.2215
	+PotEng = -3900.7693 E_bond = 0.9430 E_angle = 1.4874
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2743
	+E_coul = 27123.8356 E_long = -31751.3097 Press = -1.8722
	+Volume = 11047.4741
	+SHAKE stats (type/ave/delta) on step 1545000
	+ 2 0.957007 4.87302e-06
	+ 2 104.52 0.000429673
	+---------------- Step 1545000 ----- CPU = 14699.7350 (sec) ----------------
	+TotEng = -3341.2972 KinEng = 625.0875 Temp = 289.6463
	+PotEng = -3966.3847 E_bond = 0.7331 E_angle = 3.5133
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.3934
	+E_coul = 27103.0420 E_long = -31753.0665 Press = -1593.0799
	+Volume = 11173.0456
	+SHAKE stats (type/ave/delta) on step 1550000
	+ 2 0.956953 1.21348e-05
	+ 2 104.52 0.000967676
	+---------------- Step 1550000 ----- CPU = 14748.4859 (sec) ----------------
	+TotEng = -3286.2652 KinEng = 672.5613 Temp = 311.6442
	+PotEng = -3958.8265 E_bond = 0.7305 E_angle = 1.3643
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0288
	+E_coul = 27036.0821 E_long = -31750.0322 Press = -60.5130
	+Volume = 11188.7769
	+SHAKE stats (type/ave/delta) on step 1555000
	+ 2 0.956901 1.09831e-05
	+ 2 104.52 0.000941825
	+---------------- Step 1555000 ----- CPU = 14796.2453 (sec) ----------------
	+TotEng = -3301.2448 KinEng = 624.1966 Temp = 289.2335
	+PotEng = -3925.4414 E_bond = 1.0461 E_angle = 1.9906
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.5037
	+E_coul = 27120.9363 E_long = -31747.9181 Press = -665.7004
	+Volume = 11053.6020
	+SHAKE stats (type/ave/delta) on step 1560000
	+ 2 0.957054 6.48204e-06
	+ 2 104.52 0.000481082
	+---------------- Step 1560000 ----- CPU = 14844.5338 (sec) ----------------
	+TotEng = -3290.3908 KinEng = 626.0317 Temp = 290.0838
	+PotEng = -3916.4225 E_bond = 0.6977 E_angle = 2.7376
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3984
	+E_coul = 27102.9500 E_long = -31749.2062 Press = 26.2616
	+Volume = 10871.2490
	+SHAKE stats (type/ave/delta) on step 1565000
	+ 2 0.956981 8.80452e-06
	+ 2 104.52 0.000608055
	+---------------- Step 1565000 ----- CPU = 14893.0776 (sec) ----------------
	+TotEng = -3322.2644 KinEng = 622.3923 Temp = 288.3974
	+PotEng = -3944.6567 E_bond = 0.3566 E_angle = 2.6211
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.1811
	+E_coul = 27104.2682 E_long = -31752.0838 Press = -704.8050
	+Volume = 10838.4612
	+SHAKE stats (type/ave/delta) on step 1570000
	+ 2 0.957008 1.6853e-05
	+ 2 104.52 0.00139448
	+---------------- Step 1570000 ----- CPU = 14941.9515 (sec) ----------------
	+TotEng = -3314.8158 KinEng = 635.5880 Temp = 294.5119
	+PotEng = -3950.4038 E_bond = 0.5327 E_angle = 1.7797
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2619
	+E_coul = 27055.9493 E_long = -31746.9274 Press = -371.4997
	+Volume = 11075.5244
	+SHAKE stats (type/ave/delta) on step 1575000
	+ 2 0.957013 4.76671e-06
	+ 2 104.52 0.000545371
	+---------------- Step 1575000 ----- CPU = 14990.6845 (sec) ----------------
	+TotEng = -3326.0094 KinEng = 650.6985 Temp = 301.5136
	+PotEng = -3976.7080 E_bond = 1.0118 E_angle = 2.0349
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.4114
	+E_coul = 26972.0165 E_long = -31748.1827 Press = 648.2982
	+Volume = 11247.7230
	+SHAKE stats (type/ave/delta) on step 1580000
	+ 2 0.956988 4.98996e-06
	+ 2 104.52 0.000405006
	+---------------- Step 1580000 ----- CPU = 15038.2845 (sec) ----------------
	+TotEng = -3348.4950 KinEng = 626.6995 Temp = 290.3932
	+PotEng = -3975.1945 E_bond = 0.1403 E_angle = 1.9844
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.6822
	+E_coul = 27001.6741 E_long = -31749.6756 Press = 378.3094
	+Volume = 10862.5977
	+SHAKE stats (type/ave/delta) on step 1585000
	+ 2 0.956997 4.71408e-06
	+ 2 104.52 0.000402154
	+---------------- Step 1585000 ----- CPU = 15086.9820 (sec) ----------------
	+TotEng = -3355.3824 KinEng = 654.1518 Temp = 303.1138
	+PotEng = -4009.5341 E_bond = 0.1808 E_angle = 1.0623
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1102
	+E_coul = 26991.6815 E_long = -31750.5690 Press = -210.9123
	+Volume = 10832.1535
	+SHAKE stats (type/ave/delta) on step 1590000
	+ 2 0.957029 1.87565e-05
	+ 2 104.52 0.00103816
	+---------------- Step 1590000 ----- CPU = 15134.5388 (sec) ----------------
	+TotEng = -3259.7469 KinEng = 653.3517 Temp = 302.7430
	+PotEng = -3913.0986 E_bond = 1.3372 E_angle = 1.5430
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6083
	+E_coul = 27104.4758 E_long = -31746.0630 Press = -303.1663
	+Volume = 11102.0178
	+SHAKE stats (type/ave/delta) on step 1595000
	+ 2 0.956985 5.79824e-06
	+ 2 104.52 0.000494575
	+---------------- Step 1595000 ----- CPU = 15182.0579 (sec) ----------------
	+TotEng = -3287.5902 KinEng = 621.1345 Temp = 287.8146
	+PotEng = -3908.7247 E_bond = 0.6986 E_angle = 1.0522
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5081
	+E_coul = 27065.9780 E_long = -31748.9616 Press = 1070.3620
	+Volume = 10784.9774
	+SHAKE stats (type/ave/delta) on step 1600000
	+ 2 0.956956 5.66127e-06
	+ 2 104.52 0.000412935
	+---------------- Step 1600000 ----- CPU = 15229.9284 (sec) ----------------
	+TotEng = -3286.3915 KinEng = 683.2967 Temp = 316.6186
	+PotEng = -3969.6883 E_bond = 0.1124 E_angle = 1.5256
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4687
	+E_coul = 27027.4676 E_long = -31751.2625 Press = -180.9994
	+Volume = 11146.8814
	+SHAKE stats (type/ave/delta) on step 1605000
	+ 2 0.957041 6.75066e-06
	+ 2 104.52 0.000767291
	+---------------- Step 1605000 ----- CPU = 15279.0193 (sec) ----------------
	+TotEng = -3282.2936 KinEng = 641.2385 Temp = 297.1301
	+PotEng = -3923.5321 E_bond = 0.2102 E_angle = 3.5899
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.3265
	+E_coul = 27108.9330 E_long = -31749.5917 Press = -405.4326
	+Volume = 11085.4857
	+SHAKE stats (type/ave/delta) on step 1610000
	+ 2 0.956983 5.06774e-06
	+ 2 104.52 0.000367679
	+---------------- Step 1610000 ----- CPU = 15326.4210 (sec) ----------------
	+TotEng = -3333.6053 KinEng = 608.6440 Temp = 282.0269
	+PotEng = -3942.2493 E_bond = 1.7006 E_angle = 1.6884
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.1343
	+E_coul = 27105.2693 E_long = -31747.0420 Press = -641.0945
	+Volume = 10921.7760
	+SHAKE stats (type/ave/delta) on step 1615000
	+ 2 0.956997 6.69453e-06
	+ 2 104.52 0.000427373
	+---------------- Step 1615000 ----- CPU = 15374.1503 (sec) ----------------
	+TotEng = -3298.5565 KinEng = 663.4281 Temp = 307.4121
	+PotEng = -3961.9846 E_bond = 0.1135 E_angle = 0.9854
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5282
	+E_coul = 27007.2990 E_long = -31744.9107 Press = 714.8201
	+Volume = 10771.0058
	+SHAKE stats (type/ave/delta) on step 1620000
	+ 2 0.956949 4.29381e-06
	+ 2 104.52 0.000451294
	+---------------- Step 1620000 ----- CPU = 15422.8911 (sec) ----------------
	+TotEng = -3299.9430 KinEng = 655.3324 Temp = 303.6608
	+PotEng = -3955.2755 E_bond = 0.8369 E_angle = 1.2018
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7412
	+E_coul = 27077.5417 E_long = -31750.5970 Press = -282.5137
	+Volume = 10887.6404
	+SHAKE stats (type/ave/delta) on step 1625000
	+ 2 0.957051 4.91791e-06
	+ 2 104.52 0.000420763
	+---------------- Step 1625000 ----- CPU = 15471.5614 (sec) ----------------
	+TotEng = -3348.5939 KinEng = 613.6362 Temp = 284.3401
	+PotEng = -3962.2301 E_bond = 0.7480 E_angle = 1.3325
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9814
	+E_coul = 27046.5730 E_long = -31749.8650 Press = 113.2423
	+Volume = 10832.3921
	+SHAKE stats (type/ave/delta) on step 1630000
	+ 2 0.957006 1.45951e-05
	+ 2 104.52 0.000950445
	+---------------- Step 1630000 ----- CPU = 15517.6070 (sec) ----------------
	+TotEng = -3320.7449 KinEng = 652.6607 Temp = 302.4228
	+PotEng = -3973.4056 E_bond = 0.2262 E_angle = 0.6927
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6429
	+E_coul = 27006.5167 E_long = -31748.4840 Press = 323.4383
	+Volume = 10916.0144
	+SHAKE stats (type/ave/delta) on step 1635000
	+ 2 0.957027 5.18881e-06
	+ 2 104.52 0.000421683
	+---------------- Step 1635000 ----- CPU = 15562.9252 (sec) ----------------
	+TotEng = -3334.8164 KinEng = 649.0337 Temp = 300.7422
	+PotEng = -3983.8502 E_bond = 0.1084 E_angle = 1.5167
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.9181
	+E_coul = 26959.0861 E_long = -31748.4795 Press = 559.3359
	+Volume = 11177.1855
	+SHAKE stats (type/ave/delta) on step 1640000
	+ 2 0.956958 9.57335e-06
	+ 2 104.52 0.000710115
	+---------------- Step 1640000 ----- CPU = 15608.6308 (sec) ----------------
	+TotEng = -3303.4480 KinEng = 645.0186 Temp = 298.8817
	+PotEng = -3948.4666 E_bond = 0.2205 E_angle = 1.1604
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.1657
	+E_coul = 27107.5296 E_long = -31750.5428 Press = -1050.1438
	+Volume = 11128.1277
	+SHAKE stats (type/ave/delta) on step 1645000
	+ 2 0.957004 1.17143e-05
	+ 2 104.52 0.000893225
	+---------------- Step 1645000 ----- CPU = 15653.9029 (sec) ----------------
	+TotEng = -3273.2724 KinEng = 660.6941 Temp = 306.1453
	+PotEng = -3933.9665 E_bond = 0.4355 E_angle = 1.8370
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.8309
	+E_coul = 27108.4716 E_long = -31749.5415 Press = -446.2893
	+Volume = 10822.1938
	+SHAKE stats (type/ave/delta) on step 1650000
	+ 2 0.956986 4.53292e-06
	+ 2 104.52 0.000377777
	+---------------- Step 1650000 ----- CPU = 15699.5388 (sec) ----------------
	+TotEng = -3318.7098 KinEng = 661.4575 Temp = 306.4990
	+PotEng = -3980.1674 E_bond = 0.7763 E_angle = 3.4096
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0295
	+E_coul = 26996.4044 E_long = -31749.7872 Press = 515.6977
	+Volume = 10742.1667
	+SHAKE stats (type/ave/delta) on step 1655000
	+ 2 0.957011 1.57079e-05
	+ 2 104.52 0.00138199
	+---------------- Step 1655000 ----- CPU = 15747.5607 (sec) ----------------
	+TotEng = -3313.9498 KinEng = 631.2549 Temp = 292.5041
	+PotEng = -3945.2047 E_bond = 3.0835 E_angle = 0.9748
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1659
	+E_coul = 27099.4327 E_long = -31750.8615 Press = -84.5050
	+Volume = 10631.8776
	+SHAKE stats (type/ave/delta) on step 1660000
	+ 2 0.957015 4.41175e-06
	+ 2 104.52 0.000416006
	+---------------- Step 1660000 ----- CPU = 15795.7966 (sec) ----------------
	+TotEng = -3229.8119 KinEng = 649.6313 Temp = 301.0191
	+PotEng = -3879.4431 E_bond = 0.3787 E_angle = 2.0503
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.9622
	+E_coul = 27128.0015 E_long = -31750.8359 Press = 375.8141
	+Volume = 10941.0698
	+SHAKE stats (type/ave/delta) on step 1665000
	+ 2 0.956935 1.01191e-05
	+ 2 104.52 0.00091847
	+---------------- Step 1665000 ----- CPU = 15844.3374 (sec) ----------------
	+TotEng = -3222.4913 KinEng = 677.6263 Temp = 313.9911
	+PotEng = -3900.1176 E_bond = 0.3079 E_angle = 3.7654
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.2463
	+E_coul = 27069.2541 E_long = -31750.6913 Press = 1636.7084
	+Volume = 10695.4241
	+SHAKE stats (type/ave/delta) on step 1670000
	+ 2 0.957 4.59772e-06
	+ 2 104.52 0.000433984
	+---------------- Step 1670000 ----- CPU = 15893.5524 (sec) ----------------
	+TotEng = -3291.5125 KinEng = 626.0079 Temp = 290.0728
	+PotEng = -3917.5205 E_bond = 2.3340 E_angle = 0.7675
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.3930
	+E_coul = 27135.3893 E_long = -31751.4043 Press = -1125.2186
	+Volume = 11037.6258
	+SHAKE stats (type/ave/delta) on step 1675000
	+ 2 0.956975 8.5765e-06
	+ 2 104.52 0.000670083
	+---------------- Step 1675000 ----- CPU = 15941.5510 (sec) ----------------
	+TotEng = -3232.9331 KinEng = 651.8704 Temp = 302.0566
	+PotEng = -3884.8034 E_bond = 1.1559 E_angle = 1.8294
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9087
	+E_coul = 27111.1491 E_long = -31749.8466 Press = 175.6727
	+Volume = 11274.5495
	+SHAKE stats (type/ave/delta) on step 1680000
	+ 2 0.956995 5.42331e-06
	+ 2 104.52 0.000433646
	+---------------- Step 1680000 ----- CPU = 15990.4059 (sec) ----------------
	+TotEng = -3306.2427 KinEng = 658.2497 Temp = 305.0126
	+PotEng = -3964.4924 E_bond = 0.3649 E_angle = 1.8000
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.2458
	+E_coul = 26980.3690 E_long = -31746.2722 Press = 1058.3955
	+Volume = 10883.8084
	+SHAKE stats (type/ave/delta) on step 1685000
	+ 2 0.957037 5.90119e-06
	+ 2 104.52 0.00048461
	+---------------- Step 1685000 ----- CPU = 16037.8069 (sec) ----------------
	+TotEng = -3217.3777 KinEng = 674.9972 Temp = 312.7729
	+PotEng = -3892.3749 E_bond = 0.3700 E_angle = 2.5918
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1896
	+E_coul = 27109.2081 E_long = -31747.7343 Press = 485.7405
	+Volume = 10945.0341
	+SHAKE stats (type/ave/delta) on step 1690000
	+ 2 0.957014 1.50563e-05
	+ 2 104.52 0.00115695
	+---------------- Step 1690000 ----- CPU = 16085.3847 (sec) ----------------
	+TotEng = -3272.0911 KinEng = 645.5032 Temp = 299.1063
	+PotEng = -3917.5943 E_bond = 0.5102 E_angle = 3.3885
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9184
	+E_coul = 27104.9992 E_long = -31748.4106 Press = -215.5515
	+Volume = 11030.8620
	+SHAKE stats (type/ave/delta) on step 1695000
	+ 2 0.957028 4.58792e-06
	+ 2 104.52 0.000432497
	+---------------- Step 1695000 ----- CPU = 16132.9302 (sec) ----------------
	+TotEng = -3304.9055 KinEng = 645.3353 Temp = 299.0285
	+PotEng = -3950.2408 E_bond = 0.4360 E_angle = 2.9295
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9347
	+E_coul = 27044.9889 E_long = -31749.5298 Press = -148.6736
	+Volume = 11038.4247
	+SHAKE stats (type/ave/delta) on step 1700000
	+ 2 0.956952 1.33496e-05
	+ 2 104.52 0.000768601
	+---------------- Step 1700000 ----- CPU = 16182.1688 (sec) ----------------
	+TotEng = -3276.4142 KinEng = 684.2282 Temp = 317.0503
	+PotEng = -3960.6424 E_bond = 0.6679 E_angle = 1.5556
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.4116
	+E_coul = 27078.6588 E_long = -31745.9362 Press = -347.1807
	+Volume = 10644.4322
	+SHAKE stats (type/ave/delta) on step 1705000
	+ 2 0.956973 1.06319e-05
	+ 2 104.52 0.00123067
	+---------------- Step 1705000 ----- CPU = 16231.3975 (sec) ----------------
	+TotEng = -3235.9235 KinEng = 663.4920 Temp = 307.4417
	+PotEng = -3899.4156 E_bond = 0.7866 E_angle = 1.4414
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.0099
	+E_coul = 27137.2020 E_long = -31749.8555 Press = 435.0371
	+Volume = 10726.7160
	+SHAKE stats (type/ave/delta) on step 1710000
	+ 2 0.957023 4.5959e-06
	+ 2 104.52 0.000419647
	+---------------- Step 1710000 ----- CPU = 16279.7087 (sec) ----------------
	+TotEng = -3358.3579 KinEng = 635.8891 Temp = 294.6514
	+PotEng = -3994.2470 E_bond = 0.3721 E_angle = 1.8384
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.6229
	+E_coul = 26964.8931 E_long = -31750.9735 Press = 445.4267
	+Volume = 11052.8690
	+SHAKE stats (type/ave/delta) on step 1715000
	+ 2 0.957047 5.65228e-06
	+ 2 104.52 0.000420994
	+---------------- Step 1715000 ----- CPU = 16326.9182 (sec) ----------------
	+TotEng = -3322.7368 KinEng = 631.8027 Temp = 292.7579
	+PotEng = -3954.5395 E_bond = 0.8290 E_angle = 0.8492
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.1172
	+E_coul = 26988.8756 E_long = -31747.2105 Press = 1013.9865
	+Volume = 10849.5545
	+SHAKE stats (type/ave/delta) on step 1720000
	+ 2 0.956938 7.07001e-06
	+ 2 104.52 0.000683194
	+---------------- Step 1720000 ----- CPU = 16374.5191 (sec) ----------------
	+TotEng = -3276.0021 KinEng = 673.8859 Temp = 312.2579
	+PotEng = -3949.8880 E_bond = 0.5124 E_angle = 0.3255
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0175
	+E_coul = 27055.0087 E_long = -31749.7521 Press = 339.1339
	+Volume = 10893.7250
	+SHAKE stats (type/ave/delta) on step 1725000
	+ 2 0.957001 1.73301e-05
	+ 2 104.52 0.00110142
	+---------------- Step 1725000 ----- CPU = 16422.4996 (sec) ----------------
	+TotEng = -3308.4848 KinEng = 647.0031 Temp = 299.8013
	+PotEng = -3955.4879 E_bond = 1.5141 E_angle = 2.2757
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2377
	+E_coul = 27024.9576 E_long = -31747.4729 Press = 273.1239
	+Volume = 10856.6995
	+SHAKE stats (type/ave/delta) on step 1730000
	+ 2 0.957073 8.79837e-06
	+ 2 104.52 0.000674208
	+---------------- Step 1730000 ----- CPU = 16470.4915 (sec) ----------------
	+TotEng = -3341.2089 KinEng = 616.8964 Temp = 285.8508
	+PotEng = -3958.1053 E_bond = 0.6483 E_angle = 1.8654
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5451
	+E_coul = 27025.5523 E_long = -31750.7164 Press = 178.3262
	+Volume = 10955.5079
	+SHAKE stats (type/ave/delta) on step 1735000
	+ 2 0.956985 7.3886e-06
	+ 2 104.52 0.000652096
	+---------------- Step 1735000 ----- CPU = 16518.2882 (sec) ----------------
	+TotEng = -3345.0191 KinEng = 635.3485 Temp = 294.4009
	+PotEng = -3980.3675 E_bond = 0.3092 E_angle = 0.6222
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9404
	+E_coul = 26963.2832 E_long = -31746.5225 Press = 825.8537
	+Volume = 10984.4407
	+SHAKE stats (type/ave/delta) on step 1740000
	+ 2 0.95696 7.48512e-06
	+ 2 104.52 0.000560656
	+---------------- Step 1740000 ----- CPU = 16566.2228 (sec) ----------------
	+TotEng = -3291.4200 KinEng = 636.1517 Temp = 294.7731
	+PotEng = -3927.5717 E_bond = 1.1581 E_angle = 3.1973
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4371
	+E_coul = 27060.5891 E_long = -31746.9534 Press = 332.4442
	+Volume = 11140.6827
	+SHAKE stats (type/ave/delta) on step 1745000
	+ 2 0.956975 5.15356e-06
	+ 2 104.52 0.000481195
	+---------------- Step 1745000 ----- CPU = 16613.7759 (sec) ----------------
	+TotEng = -3332.1975 KinEng = 648.0335 Temp = 300.2787
	+PotEng = -3980.2309 E_bond = 0.7385 E_angle = 1.1901
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4670
	+E_coul = 27009.6592 E_long = -31748.2858 Press = -126.9524
	+Volume = 11128.9769
	+SHAKE stats (type/ave/delta) on step 1750000
	+ 2 0.957016 1.10429e-05
	+ 2 104.52 0.00115922
	+---------------- Step 1750000 ----- CPU = 16661.7240 (sec) ----------------
	+TotEng = -3218.9734 KinEng = 650.8412 Temp = 301.5798
	+PotEng = -3869.8146 E_bond = 2.1687 E_angle = 2.4098
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6841
	+E_coul = 27151.4394 E_long = -31748.5165 Press = -122.6830
	+Volume = 11045.7538
	+SHAKE stats (type/ave/delta) on step 1755000
	+ 2 0.956974 1.0391e-05
	+ 2 104.52 0.00100046
	+---------------- Step 1755000 ----- CPU = 16706.6830 (sec) ----------------
	+TotEng = -3324.5904 KinEng = 636.7868 Temp = 295.0674
	+PotEng = -3961.3773 E_bond = 0.1915 E_angle = 1.9852
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5823
	+E_coul = 27029.3121 E_long = -31753.4483 Press = -12.6242
	+Volume = 11079.8318
	+SHAKE stats (type/ave/delta) on step 1760000
	+ 2 0.956942 7.15944e-06
	+ 2 104.52 0.000576037
	+---------------- Step 1760000 ----- CPU = 16752.4813 (sec) ----------------
	+TotEng = -3284.4790 KinEng = 648.0060 Temp = 300.2660
	+PotEng = -3932.4850 E_bond = 0.7794 E_angle = 1.5116
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7149
	+E_coul = 27083.2164 E_long = -31753.7074 Press = 269.7915
	+Volume = 10866.8655
	+SHAKE stats (type/ave/delta) on step 1765000
	+ 2 0.957002 6.20527e-06
	+ 2 104.52 0.000456846
	+---------------- Step 1765000 ----- CPU = 16798.3825 (sec) ----------------
	+TotEng = -3309.4864 KinEng = 657.6153 Temp = 304.7186
	+PotEng = -3967.1016 E_bond = 0.3764 E_angle = 0.7296
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.4883
	+E_coul = 26998.1109 E_long = -31750.8069 Press = 527.4832
	+Volume = 10963.9901
	+SHAKE stats (type/ave/delta) on step 1770000
	+ 2 0.95701 5.89026e-06
	+ 2 104.52 0.000481632
	+---------------- Step 1770000 ----- CPU = 16844.8307 (sec) ----------------
	+TotEng = -3319.5260 KinEng = 619.5639 Temp = 287.0868
	+PotEng = -3939.0898 E_bond = 0.3308 E_angle = 3.0302
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5675
	+E_coul = 27099.2805 E_long = -31750.2988 Press = -962.9730
	+Volume = 11123.2734
	+SHAKE stats (type/ave/delta) on step 1775000
	+ 2 0.957009 8.13208e-06
	+ 2 104.52 0.000817481
	+---------------- Step 1775000 ----- CPU = 16890.8707 (sec) ----------------
	+TotEng = -3360.4181 KinEng = 637.1633 Temp = 295.2418
	+PotEng = -3997.5814 E_bond = 0.4637 E_angle = 1.9214
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3310
	+E_coul = 26991.2454 E_long = -31752.5430 Press = 181.3931
	+Volume = 10712.9875
	+SHAKE stats (type/ave/delta) on step 1780000
	+ 2 0.957059 5.38437e-06
	+ 2 104.52 0.000419019
	+---------------- Step 1780000 ----- CPU = 16941.0795 (sec) ----------------
	+TotEng = -3298.3784 KinEng = 628.3212 Temp = 291.1447
	+PotEng = -3926.6996 E_bond = 1.1641 E_angle = 0.9835
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 664.1265
	+E_coul = 27156.4497 E_long = -31749.4234 Press = -1279.9064
	+Volume = 10945.6655
	+SHAKE stats (type/ave/delta) on step 1785000
	+ 2 0.956968 5.24313e-06
	+ 2 104.52 0.000451662
	+---------------- Step 1785000 ----- CPU = 16988.9901 (sec) ----------------
	+TotEng = -3226.7776 KinEng = 680.8960 Temp = 315.5062
	+PotEng = -3907.6736 E_bond = 0.4177 E_angle = 1.8505
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.2967
	+E_coul = 27122.0885 E_long = -31751.3270 Press = -128.8159
	+Volume = 10988.1813
	+SHAKE stats (type/ave/delta) on step 1790000
	+ 2 0.957003 8.02124e-06
	+ 2 104.52 0.000578169
	+---------------- Step 1790000 ----- CPU = 17036.4340 (sec) ----------------
	+TotEng = -3268.4936 KinEng = 642.2163 Temp = 297.5832
	+PotEng = -3910.7099 E_bond = 0.1629 E_angle = 2.3191
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.7239
	+E_coul = 27173.9636 E_long = -31748.8793 Press = -1275.1414
	+Volume = 10991.5887
	+SHAKE stats (type/ave/delta) on step 1795000
	+ 2 0.957013 6.97312e-06
	+ 2 104.52 0.000988257
	+---------------- Step 1795000 ----- CPU = 17084.1401 (sec) ----------------
	+TotEng = -3295.0182 KinEng = 630.6720 Temp = 292.2340
	+PotEng = -3925.6902 E_bond = 0.9083 E_angle = 3.4500
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3560
	+E_coul = 27091.5483 E_long = -31750.9528 Press = -79.8259
	+Volume = 10981.6657
	+SHAKE stats (type/ave/delta) on step 1800000
	+ 2 0.95702 6.93158e-06
	+ 2 104.52 0.000506249
	+---------------- Step 1800000 ----- CPU = 17133.1716 (sec) ----------------
	+TotEng = -3312.8818 KinEng = 638.3369 Temp = 295.7856
	+PotEng = -3951.2187 E_bond = 1.1311 E_angle = 1.2660
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8602
	+E_coul = 27110.2224 E_long = -31747.6984 Press = -1091.9969
	+Volume = 11014.2672
	+SHAKE stats (type/ave/delta) on step 1805000
	+ 2 0.956981 4.88911e-06
	+ 2 104.52 0.000412773
	+---------------- Step 1805000 ----- CPU = 17180.6799 (sec) ----------------
	+TotEng = -3232.3209 KinEng = 650.6020 Temp = 301.4689
	+PotEng = -3882.9228 E_bond = 0.1776 E_angle = 2.3098
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.1320
	+E_coul = 27196.8015 E_long = -31751.3438 Press = -1278.8063
	+Volume = 11139.2038
	+SHAKE stats (type/ave/delta) on step 1810000
	+ 2 0.957051 1.11394e-05
	+ 2 104.52 0.000864921
	+---------------- Step 1810000 ----- CPU = 17228.0209 (sec) ----------------
	+TotEng = -3321.3415 KinEng = 660.8578 Temp = 306.2211
	+PotEng = -3982.1993 E_bond = 0.3863 E_angle = 1.7596
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3887
	+E_coul = 27030.7224 E_long = -31749.4563 Press = -567.3155
	+Volume = 11211.9031
	+SHAKE stats (type/ave/delta) on step 1815000
	+ 2 0.957002 1.08104e-05
	+ 2 104.52 0.000740664
	+---------------- Step 1815000 ----- CPU = 17276.3700 (sec) ----------------
	+TotEng = -3314.7424 KinEng = 636.3426 Temp = 294.8616
	+PotEng = -3951.0850 E_bond = 0.2881 E_angle = 0.5109
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5871
	+E_coul = 27037.5082 E_long = -31748.9793 Press = 464.4068
	+Volume = 10954.1973
	+SHAKE stats (type/ave/delta) on step 1820000
	+ 2 0.957029 9.62635e-06
	+ 2 104.52 0.00070259
	+---------------- Step 1820000 ----- CPU = 17324.3497 (sec) ----------------
	+TotEng = -3323.8340 KinEng = 665.7983 Temp = 308.5104
	+PotEng = -3989.6323 E_bond = 0.6003 E_angle = 1.2862
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0746
	+E_coul = 26980.7572 E_long = -31750.3506 Press = 816.8822
	+Volume = 10806.4811
	+SHAKE stats (type/ave/delta) on step 1825000
	+ 2 0.956989 5.18216e-06
	+ 2 104.52 0.00041972
	+---------------- Step 1825000 ----- CPU = 17373.3976 (sec) ----------------
	+TotEng = -3272.6534 KinEng = 686.6804 Temp = 318.1865
	+PotEng = -3959.3338 E_bond = 0.5921 E_angle = 1.3878
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.4895
	+E_coul = 27071.2049 E_long = -31749.0080 Press = -716.1009
	+Volume = 10960.7777
	+SHAKE stats (type/ave/delta) on step 1830000
	+ 2 0.957022 8.48454e-06
	+ 2 104.52 0.000715748
	+---------------- Step 1830000 ----- CPU = 17422.2204 (sec) ----------------
	+TotEng = -3284.0812 KinEng = 632.4830 Temp = 293.0731
	+PotEng = -3916.5643 E_bond = 0.3031 E_angle = 2.0777
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9065
	+E_coul = 27078.3988 E_long = -31750.2504 Press = 267.4351
	+Volume = 11018.0211
	+SHAKE stats (type/ave/delta) on step 1835000
	+ 2 0.95698 9.18021e-06
	+ 2 104.52 0.000649489
	+---------------- Step 1835000 ----- CPU = 17470.3785 (sec) ----------------
	+TotEng = -3293.0070 KinEng = 649.6134 Temp = 301.0108
	+PotEng = -3942.6204 E_bond = 0.4110 E_angle = 1.2443
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8665
	+E_coul = 27097.9045 E_long = -31748.0467 Press = -739.6704
	+Volume = 10862.2215
	+SHAKE stats (type/ave/delta) on step 1840000
	+ 2 0.956944 5.23668e-06
	+ 2 104.52 0.000412864
	+---------------- Step 1840000 ----- CPU = 17518.9020 (sec) ----------------
	+TotEng = -3229.8366 KinEng = 686.9269 Temp = 318.3007
	+PotEng = -3916.7635 E_bond = 0.8337 E_angle = 0.6952
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.1328
	+E_coul = 27102.1333 E_long = -31747.5587 Press = -137.8772
	+Volume = 10996.8884
	+SHAKE stats (type/ave/delta) on step 1845000
	+ 2 0.956994 7.70533e-06
	+ 2 104.52 0.000694298
	+---------------- Step 1845000 ----- CPU = 17567.0169 (sec) ----------------
	+TotEng = -3262.0435 KinEng = 669.6394 Temp = 310.2903
	+PotEng = -3931.6829 E_bond = 0.2799 E_angle = 2.6457
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2879
	+E_coul = 27099.1729 E_long = -31747.0693 Press = -558.0121
	+Volume = 10920.4692
	+SHAKE stats (type/ave/delta) on step 1850000
	+ 2 0.957028 5.41048e-06
	+ 2 104.52 0.000667842
	+---------------- Step 1850000 ----- CPU = 17615.1378 (sec) ----------------
	+TotEng = -3331.5548 KinEng = 627.1192 Temp = 290.5877
	+PotEng = -3958.6740 E_bond = 0.2633 E_angle = 1.7053
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7115
	+E_coul = 27040.4780 E_long = -31750.8321 Press = 126.3032
	+Volume = 10879.1102
	+SHAKE stats (type/ave/delta) on step 1855000
	+ 2 0.957058 5.41911e-06
	+ 2 104.52 0.000441614
	+---------------- Step 1855000 ----- CPU = 17663.0373 (sec) ----------------
	+TotEng = -3345.9467 KinEng = 634.2141 Temp = 293.8753
	+PotEng = -3980.1608 E_bond = 0.4085 E_angle = 1.2901
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 832.6473
	+E_coul = 26936.6253 E_long = -31751.1321 Press = 1607.1853
	+Volume = 10774.3907
	+SHAKE stats (type/ave/delta) on step 1860000
	+ 2 0.956991 1.03478e-05
	+ 2 104.52 0.000775298
	+---------------- Step 1860000 ----- CPU = 17711.2219 (sec) ----------------
	+TotEng = -3330.1585 KinEng = 641.4989 Temp = 297.2508
	+PotEng = -3971.6574 E_bond = 0.3196 E_angle = 3.3270
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.4872
	+E_coul = 26956.6014 E_long = -31751.3926 Press = 1679.9321
	+Volume = 10841.5308
	+SHAKE stats (type/ave/delta) on step 1865000
	+ 2 0.957018 9.25151e-06
	+ 2 104.52 0.000518742
	+---------------- Step 1865000 ----- CPU = 17758.6603 (sec) ----------------
	+TotEng = -3241.6151 KinEng = 661.4189 Temp = 306.4811
	+PotEng = -3903.0340 E_bond = 1.0296 E_angle = 3.8453
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.9270
	+E_coul = 27149.7583 E_long = -31747.5941 Press = -908.2741
	+Volume = 11150.3296
	+SHAKE stats (type/ave/delta) on step 1870000
	+ 2 0.956989 7.52495e-06
	+ 2 104.52 0.000555657
	+---------------- Step 1870000 ----- CPU = 17807.1613 (sec) ----------------
	+TotEng = -3242.4778 KinEng = 647.6245 Temp = 300.0892
	+PotEng = -3890.1023 E_bond = 0.5498 E_angle = 0.9332
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.0074
	+E_coul = 27188.9568 E_long = -31748.5495 Press = -1181.1208
	+Volume = 11158.5981
	+SHAKE stats (type/ave/delta) on step 1875000
	+ 2 0.956981 6.26729e-06
	+ 2 104.52 0.000588086
	+---------------- Step 1875000 ----- CPU = 17855.2835 (sec) ----------------
	+TotEng = -3266.8891 KinEng = 621.2403 Temp = 287.8636
	+PotEng = -3888.1294 E_bond = 0.3027 E_angle = 1.6760
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.0695
	+E_coul = 27156.2096 E_long = -31747.3872 Press = -436.4172
	+Volume = 10922.1027
	+SHAKE stats (type/ave/delta) on step 1880000
	+ 2 0.95703 6.63971e-06
	+ 2 104.52 0.000781721
	+---------------- Step 1880000 ----- CPU = 17901.2283 (sec) ----------------
	+TotEng = -3294.0889 KinEng = 622.7963 Temp = 288.5846
	+PotEng = -3916.8852 E_bond = 0.6381 E_angle = 2.4262
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4655
	+E_coul = 27061.3962 E_long = -31745.8113 Press = 671.5885
	+Volume = 10762.0882
	+SHAKE stats (type/ave/delta) on step 1885000
	+ 2 0.95693 9.03421e-06
	+ 2 104.52 0.000907257
	+---------------- Step 1885000 ----- CPU = 17946.9248 (sec) ----------------
	+TotEng = -3307.5771 KinEng = 637.7385 Temp = 295.5083
	+PotEng = -3945.3156 E_bond = 0.5084 E_angle = 2.2438
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.8933
	+E_coul = 26996.8627 E_long = -31751.8238 Press = 1194.9314
	+Volume = 11133.1582
	+SHAKE stats (type/ave/delta) on step 1890000
	+ 2 0.957025 7.4175e-06
	+ 2 104.52 0.00066564
	+---------------- Step 1890000 ----- CPU = 17993.1116 (sec) ----------------
	+TotEng = -3240.4298 KinEng = 668.5728 Temp = 309.7960
	+PotEng = -3909.0027 E_bond = 0.5319 E_angle = 2.5619
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6674
	+E_coul = 27078.0278 E_long = -31747.7917 Press = 556.0189
	+Volume = 10921.5065
	+SHAKE stats (type/ave/delta) on step 1895000
	+ 2 0.957034 1.19466e-05
	+ 2 104.52 0.00097535
	+---------------- Step 1895000 ----- CPU = 18039.8706 (sec) ----------------
	+TotEng = -3326.6861 KinEng = 634.4384 Temp = 293.9792
	+PotEng = -3961.1245 E_bond = 0.1713 E_angle = 1.1006
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7327
	+E_coul = 27000.9857 E_long = -31749.1148 Press = 1196.0336
	+Volume = 10645.6591
	+SHAKE stats (type/ave/delta) on step 1900000
	+ 2 0.957034 1.24478e-05
	+ 2 104.52 0.000897461
	+---------------- Step 1900000 ----- CPU = 18086.4010 (sec) ----------------
	+TotEng = -3239.3010 KinEng = 697.9023 Temp = 323.3864
	+PotEng = -3937.2033 E_bond = 0.8831 E_angle = 1.0282
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.2103
	+E_coul = 27068.0642 E_long = -31749.3890 Press = 36.0125
	+Volume = 11121.9286
	+SHAKE stats (type/ave/delta) on step 1905000
	+ 2 0.956975 4.52973e-06
	+ 2 104.52 0.000389187
	+---------------- Step 1905000 ----- CPU = 18134.0750 (sec) ----------------
	+TotEng = -3260.6272 KinEng = 674.5097 Temp = 312.5470
	+PotEng = -3935.1369 E_bond = 2.1539 E_angle = 1.0671
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4018
	+E_coul = 27078.9640 E_long = -31750.7236 Press = 216.9086
	+Volume = 10998.6536
	+SHAKE stats (type/ave/delta) on step 1910000
	+ 2 0.957026 9.9742e-06
	+ 2 104.52 0.000586233
	+---------------- Step 1910000 ----- CPU = 18182.1721 (sec) ----------------
	+TotEng = -3417.3651 KinEng = 601.9276 Temp = 278.9147
	+PotEng = -4019.2927 E_bond = 0.2698 E_angle = 2.9197
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5909
	+E_coul = 26952.8723 E_long = -31750.9453 Press = 295.6613
	+Volume = 10689.8262
	+SHAKE stats (type/ave/delta) on step 1915000
	+ 2 0.956985 5.37883e-06
	+ 2 104.52 0.000549334
	+---------------- Step 1915000 ----- CPU = 18229.0987 (sec) ----------------
	+TotEng = -3254.3251 KinEng = 672.4284 Temp = 311.5826
	+PotEng = -3926.7536 E_bond = 0.2940 E_angle = 0.4070
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0404
	+E_coul = 27083.6649 E_long = -31752.1599 Press = 401.4894
	+Volume = 10879.3753
	+SHAKE stats (type/ave/delta) on step 1920000
	+ 2 0.957025 1.61898e-05
	+ 2 104.52 0.00110062
	+---------------- Step 1920000 ----- CPU = 18277.0014 (sec) ----------------
	+TotEng = -3341.1011 KinEng = 625.9902 Temp = 290.0645
	+PotEng = -3967.0913 E_bond = 0.3944 E_angle = 2.1670
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.9077
	+E_coul = 27041.1878 E_long = -31747.7481 Press = -763.8650
	+Volume = 11170.6723
	+SHAKE stats (type/ave/delta) on step 1925000
	+ 2 0.956914 5.28371e-06
	+ 2 104.52 0.000391139
	+---------------- Step 1925000 ----- CPU = 18325.2733 (sec) ----------------
	+TotEng = -3285.5718 KinEng = 635.3428 Temp = 294.3983
	+PotEng = -3920.9146 E_bond = 0.1209 E_angle = 2.2458
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1898
	+E_coul = 27111.7529 E_long = -31751.2239 Press = -109.0280
	+Volume = 10924.7078
	+SHAKE stats (type/ave/delta) on step 1930000
	+ 2 0.957014 4.53313e-06
	+ 2 104.52 0.000479246
	+---------------- Step 1930000 ----- CPU = 18374.1279 (sec) ----------------
	+TotEng = -3296.8799 KinEng = 643.7853 Temp = 298.3102
	+PotEng = -3940.6652 E_bond = 0.7956 E_angle = 0.7532
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8859
	+E_coul = 27047.1291 E_long = -31751.2291 Press = 857.0773
	+Volume = 10560.4265
	+SHAKE stats (type/ave/delta) on step 1935000
	+ 2 0.957041 1.18176e-05
	+ 2 104.52 0.00159301
	+---------------- Step 1935000 ----- CPU = 18422.5532 (sec) ----------------
	+TotEng = -3230.7787 KinEng = 661.3625 Temp = 306.4550
	+PotEng = -3892.1413 E_bond = 0.2265 E_angle = 2.3255
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9690
	+E_coul = 27142.6969 E_long = -31750.3591 Press = -255.5311
	+Volume = 10940.8308
	+SHAKE stats (type/ave/delta) on step 1940000
	+ 2 0.957048 6.72563e-06
	+ 2 104.52 0.000565267
	+---------------- Step 1940000 ----- CPU = 18470.9586 (sec) ----------------
	+TotEng = -3321.0468 KinEng = 617.2479 Temp = 286.0137
	+PotEng = -3938.2948 E_bond = 0.0801 E_angle = 1.7500
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5590
	+E_coul = 27062.3778 E_long = -31747.0617 Press = 340.2120
	+Volume = 10860.1442
	+SHAKE stats (type/ave/delta) on step 1945000
	+ 2 0.956916 5.36824e-06
	+ 2 104.52 0.000429312
	+---------------- Step 1945000 ----- CPU = 18518.8172 (sec) ----------------
	+TotEng = -3289.9765 KinEng = 646.4698 Temp = 299.5542
	+PotEng = -3936.4463 E_bond = 0.3661 E_angle = 2.1288
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5327
	+E_coul = 27046.9168 E_long = -31749.3908 Press = 985.1292
	+Volume = 10801.3677
	+SHAKE stats (type/ave/delta) on step 1950000
	+ 2 0.957012 9.27986e-06
	+ 2 104.52 0.00100077
	+---------------- Step 1950000 ----- CPU = 18565.8862 (sec) ----------------
	+TotEng = -3312.6330 KinEng = 647.5653 Temp = 300.0618
	+PotEng = -3960.1982 E_bond = 1.0316 E_angle = 3.8407
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0986
	+E_coul = 27025.7606 E_long = -31746.9297 Press = 214.5777
	+Volume = 10866.3955
	+SHAKE stats (type/ave/delta) on step 1955000
	+ 2 0.957019 5.03313e-06
	+ 2 104.52 0.000444461
	+---------------- Step 1955000 ----- CPU = 18615.3781 (sec) ----------------
	+TotEng = -3299.6177 KinEng = 635.9300 Temp = 294.6703
	+PotEng = -3935.5476 E_bond = 0.3444 E_angle = 2.8173
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.3588
	+E_coul = 27115.9241 E_long = -31749.9923 Press = -719.9741
	+Volume = 10891.1775
	+SHAKE stats (type/ave/delta) on step 1960000
	+ 2 0.956975 6.86254e-06
	+ 2 104.52 0.000709852
	+---------------- Step 1960000 ----- CPU = 18664.2343 (sec) ----------------
	+TotEng = -3264.4478 KinEng = 649.5471 Temp = 300.9801
	+PotEng = -3913.9949 E_bond = 0.2355 E_angle = 2.2671
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8609
	+E_coul = 27085.8350 E_long = -31751.1933 Press = 613.8153
	+Volume = 10773.5984
	+SHAKE stats (type/ave/delta) on step 1965000
	+ 2 0.957 7.48116e-06
	+ 2 104.52 0.000459164
	+---------------- Step 1965000 ----- CPU = 18712.3239 (sec) ----------------
	+TotEng = -3322.9824 KinEng = 652.2888 Temp = 302.2505
	+PotEng = -3975.2712 E_bond = 0.3637 E_angle = 0.6665
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2514
	+E_coul = 27005.6733 E_long = -31748.2262 Press = -153.9879
	+Volume = 11231.0012
	+SHAKE stats (type/ave/delta) on step 1970000
	+ 2 0.957044 5.35292e-06
	+ 2 104.52 0.000422773
	+---------------- Step 1970000 ----- CPU = 18759.7849 (sec) ----------------
	+TotEng = -3317.1446 KinEng = 658.9019 Temp = 305.3148
	+PotEng = -3976.0465 E_bond = 0.4373 E_angle = 1.6908
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5361
	+E_coul = 26989.7209 E_long = -31747.4315 Press = 625.1350
	+Volume = 10975.2324
	+SHAKE stats (type/ave/delta) on step 1975000
	+ 2 0.956979 1.66328e-05
	+ 2 104.52 0.00145478
	+---------------- Step 1975000 ----- CPU = 18806.7576 (sec) ----------------
	+TotEng = -3290.4545 KinEng = 675.5816 Temp = 313.0437
	+PotEng = -3966.0360 E_bond = 0.3040 E_angle = 0.2237
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7670
	+E_coul = 27099.8929 E_long = -31750.2236 Press = -990.2472
	+Volume = 10785.3905
	+SHAKE stats (type/ave/delta) on step 1980000
	+ 2 0.957032 6.77974e-06
	+ 2 104.52 0.000521541
	+---------------- Step 1980000 ----- CPU = 18854.5746 (sec) ----------------
	+TotEng = -3292.0177 KinEng = 636.1412 Temp = 294.7682
	+PotEng = -3928.1589 E_bond = 0.7041 E_angle = 0.3963
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4336
	+E_coul = 27071.9242 E_long = -31749.6171 Press = 691.7816
	+Volume = 10899.3617
	+SHAKE stats (type/ave/delta) on step 1985000
	+ 2 0.956958 1.04752e-05
	+ 2 104.52 0.00072358
	+---------------- Step 1985000 ----- CPU = 18902.2446 (sec) ----------------
	+TotEng = -3348.1639 KinEng = 614.1750 Temp = 284.5898
	+PotEng = -3962.3389 E_bond = 0.4882 E_angle = 1.8857
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.1505
	+E_coul = 27082.9387 E_long = -31751.8020 Press = -843.4925
	+Volume = 10918.6511
	+SHAKE stats (type/ave/delta) on step 1990000
	+ 2 0.957032 8.47668e-06
	+ 2 104.52 0.000598888
	+---------------- Step 1990000 ----- CPU = 18951.1009 (sec) ----------------
	+TotEng = -3281.2545 KinEng = 612.1552 Temp = 283.6539
	+PotEng = -3893.4097 E_bond = 0.7230 E_angle = 2.8343
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.0068
	+E_coul = 27148.2189 E_long = -31750.1927 Press = -268.0338
	+Volume = 10956.8471
	+SHAKE stats (type/ave/delta) on step 1995000
	+ 2 0.956948 5.42179e-06
	+ 2 104.52 0.000437835
	+---------------- Step 1995000 ----- CPU = 18999.0075 (sec) ----------------
	+TotEng = -3299.6200 KinEng = 638.2410 Temp = 295.7412
	+PotEng = -3937.8611 E_bond = 1.4707 E_angle = 2.9914
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7229
	+E_coul = 27061.7749 E_long = -31746.8210 Press = -73.2093
	+Volume = 11009.5016
	+SHAKE stats (type/ave/delta) on step 2000000
	+ 2 0.95699 1.51915e-05
	+ 2 104.52 0.00126332
	+---------------- Step 2000000 ----- CPU = 19047.3248 (sec) ----------------
	+TotEng = -3312.1855 KinEng = 659.8600 Temp = 305.7588
	+PotEng = -3972.0455 E_bond = 0.5054 E_angle = 0.4477
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4284
	+E_coul = 27005.6492 E_long = -31750.0762 Press = 198.8465
	+Volume = 10960.6708
	+SHAKE stats (type/ave/delta) on step 2005000
	+ 2 0.956972 4.81901e-06
	+ 2 104.52 0.00044785
	+---------------- Step 2005000 ----- CPU = 19093.2383 (sec) ----------------
	+TotEng = -3315.4310 KinEng = 662.3425 Temp = 306.9091
	+PotEng = -3977.7735 E_bond = 0.4126 E_angle = 2.6680
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1100
	+E_coul = 26997.3730 E_long = -31749.3371 Press = 354.9497
	+Volume = 10969.8433
	+SHAKE stats (type/ave/delta) on step 2010000
	+ 2 0.957005 4.98282e-06
	+ 2 104.52 0.00045669
	+---------------- Step 2010000 ----- CPU = 19138.8135 (sec) ----------------
	+TotEng = -3223.9319 KinEng = 650.9050 Temp = 301.6093
	+PotEng = -3874.8369 E_bond = 1.3548 E_angle = 3.5441
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.6165
	+E_coul = 27180.9099 E_long = -31749.2621 Press = -401.9366
	+Volume = 11036.8142
	+SHAKE stats (type/ave/delta) on step 2015000
	+ 2 0.957013 5.52199e-06
	+ 2 104.52 0.000483286
	+---------------- Step 2015000 ----- CPU = 19184.0441 (sec) ----------------
	+TotEng = -3265.6689 KinEng = 640.3774 Temp = 296.7311
	+PotEng = -3906.0463 E_bond = 0.7239 E_angle = 3.5761
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4203
	+E_coul = 27084.3129 E_long = -31747.0796 Press = 459.1591
	+Volume = 10821.0179
	+SHAKE stats (type/ave/delta) on step 2020000
	+ 2 0.956982 5.6307e-06
	+ 2 104.52 0.000455085
	+---------------- Step 2020000 ----- CPU = 19230.7138 (sec) ----------------
	+TotEng = -3254.3339 KinEng = 670.0197 Temp = 310.4665
	+PotEng = -3924.3536 E_bond = 0.2799 E_angle = 3.0853
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.7483
	+E_coul = 27052.6744 E_long = -31752.1416 Press = 596.5823
	+Volume = 11100.4221
	+SHAKE stats (type/ave/delta) on step 2025000
	+ 2 0.956944 5.46685e-06
	+ 2 104.52 0.000457487
	+---------------- Step 2025000 ----- CPU = 19275.8665 (sec) ----------------
	+TotEng = -3306.3358 KinEng = 651.3049 Temp = 301.7946
	+PotEng = -3957.6407 E_bond = 0.5319 E_angle = 1.4870
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.5396
	+E_coul = 27100.8937 E_long = -31750.0929 Press = -1295.1560
	+Volume = 11012.2204
	+SHAKE stats (type/ave/delta) on step 2030000
	+ 2 0.957021 5.79639e-06
	+ 2 104.52 0.000519847
	+---------------- Step 2030000 ----- CPU = 19324.0731 (sec) ----------------
	+TotEng = -3356.0994 KinEng = 646.3956 Temp = 299.5198
	+PotEng = -4002.4950 E_bond = 0.6198 E_angle = 3.1997
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.3969
	+E_coul = 26918.3310 E_long = -31751.0423 Press = 1074.4721
	+Volume = 10896.7360
	+SHAKE stats (type/ave/delta) on step 2035000
	+ 2 0.956997 8.0871e-06
	+ 2 104.52 0.000486011
	+---------------- Step 2035000 ----- CPU = 19371.0796 (sec) ----------------
	+TotEng = -3283.6930 KinEng = 664.9383 Temp = 308.1119
	+PotEng = -3948.6313 E_bond = 0.1648 E_angle = 1.0473
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.9646
	+E_coul = 27102.8448 E_long = -31747.6527 Press = -860.3359
	+Volume = 10993.8365
	+SHAKE stats (type/ave/delta) on step 2040000
	+ 2 0.957004 5.48734e-06
	+ 2 104.52 0.000402634
	+---------------- Step 2040000 ----- CPU = 19418.5257 (sec) ----------------
	+TotEng = -3270.5053 KinEng = 644.8358 Temp = 298.7970
	+PotEng = -3915.3411 E_bond = 0.3213 E_angle = 2.9415
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.2402
	+E_coul = 27061.7328 E_long = -31748.5768 Press = 807.5451
	+Volume = 10975.5424
	+SHAKE stats (type/ave/delta) on step 2045000
	+ 2 0.957024 4.78206e-06
	+ 2 104.52 0.000402019
	+---------------- Step 2045000 ----- CPU = 19466.2659 (sec) ----------------
	+TotEng = -3362.7658 KinEng = 618.4778 Temp = 286.5835
	+PotEng = -3981.2436 E_bond = 0.6234 E_angle = 3.8269
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.9462
	+E_coul = 26981.4893 E_long = -31750.1294 Press = 684.2781
	+Volume = 10750.6229
	+SHAKE stats (type/ave/delta) on step 2050000
	+ 2 0.95702 7.24026e-06
	+ 2 104.52 0.00049241
	+---------------- Step 2050000 ----- CPU = 19514.0617 (sec) ----------------
	+TotEng = -3219.2016 KinEng = 657.4429 Temp = 304.6388
	+PotEng = -3876.6445 E_bond = 0.4701 E_angle = 2.6808
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.0792
	+E_coul = 27149.3526 E_long = -31749.2271 Press = 37.6203
	+Volume = 11113.1529
	+SHAKE stats (type/ave/delta) on step 2055000
	+ 2 0.956991 1.27803e-05
	+ 2 104.52 0.00104778
	+---------------- Step 2055000 ----- CPU = 19562.6285 (sec) ----------------
	+TotEng = -3277.5021 KinEng = 663.2581 Temp = 307.3333
	+PotEng = -3940.7602 E_bond = 0.5958 E_angle = 4.1604
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3036
	+E_coul = 27052.2441 E_long = -31748.0641 Press = 250.4280
	+Volume = 10955.4795
	+SHAKE stats (type/ave/delta) on step 2060000
	+ 2 0.956963 4.65807e-06
	+ 2 104.52 0.000448995
	+---------------- Step 2060000 ----- CPU = 19611.5688 (sec) ----------------
	+TotEng = -3313.8060 KinEng = 646.6873 Temp = 299.6549
	+PotEng = -3960.4933 E_bond = 3.2691 E_angle = 0.9772
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.4779
	+E_coul = 27103.1237 E_long = -31750.3413 Press = -994.2523
	+Volume = 10811.2935
	+SHAKE stats (type/ave/delta) on step 2065000
	+ 2 0.957076 7.45035e-06
	+ 2 104.52 0.00063027
	+---------------- Step 2065000 ----- CPU = 19660.0729 (sec) ----------------
	+TotEng = -3185.9372 KinEng = 679.3030 Temp = 314.7681
	+PotEng = -3865.2403 E_bond = 3.6925 E_angle = 3.9376
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.2010
	+E_coul = 27096.1164 E_long = -31748.1879 Press = 1080.7288
	+Volume = 11129.7454
	+SHAKE stats (type/ave/delta) on step 2070000
	+ 2 0.957072 5.00024e-06
	+ 2 104.52 0.000470071
	+---------------- Step 2070000 ----- CPU = 19708.6525 (sec) ----------------
	+TotEng = -3274.1188 KinEng = 635.2706 Temp = 294.3648
	+PotEng = -3909.3894 E_bond = 0.4512 E_angle = 4.1819
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.5995
	+E_coul = 27127.2629 E_long = -31748.8849 Press = -721.7157
	+Volume = 11163.5757
	+SHAKE stats (type/ave/delta) on step 2075000
	+ 2 0.957014 5.00103e-06
	+ 2 104.52 0.000455071
	+---------------- Step 2075000 ----- CPU = 19757.3514 (sec) ----------------
	+TotEng = -3300.3574 KinEng = 631.1050 Temp = 292.4346
	+PotEng = -3931.4624 E_bond = 1.4156 E_angle = 4.1653
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2420
	+E_coul = 27062.2815 E_long = -31749.5668 Press = -226.4093
	+Volume = 11153.7046
	+SHAKE stats (type/ave/delta) on step 2080000
	+ 2 0.956938 5.94824e-06
	+ 2 104.52 0.000577176
	+---------------- Step 2080000 ----- CPU = 19806.2993 (sec) ----------------
	+TotEng = -3308.9900 KinEng = 640.6522 Temp = 296.8585
	+PotEng = -3949.6422 E_bond = 1.2110 E_angle = 3.1604
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.5492
	+E_coul = 27097.0168 E_long = -31749.5797 Press = -1027.0672
	+Volume = 10861.9059
	+SHAKE stats (type/ave/delta) on step 2085000
	+ 2 0.957039 5.93167e-06
	+ 2 104.52 0.00059296
	+---------------- Step 2085000 ----- CPU = 19853.9651 (sec) ----------------
	+TotEng = -3315.3717 KinEng = 600.4642 Temp = 278.2366
	+PotEng = -3915.8358 E_bond = 0.8680 E_angle = 3.4417
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5701
	+E_coul = 27086.2704 E_long = -31746.9861 Press = -99.7561
	+Volume = 11102.6770
	+SHAKE stats (type/ave/delta) on step 2090000
	+ 2 0.957015 1.1761e-05
	+ 2 104.52 0.000904365
	+---------------- Step 2090000 ----- CPU = 19902.2242 (sec) ----------------
	+TotEng = -3310.4299 KinEng = 653.1801 Temp = 302.6635
	+PotEng = -3963.6100 E_bond = 4.1008 E_angle = 1.3293
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 832.6969
	+E_coul = 26948.5487 E_long = -31750.2857 Press = 1014.4048
	+Volume = 10951.4377
	+SHAKE stats (type/ave/delta) on step 2095000
	+ 2 0.957025 8.92623e-06
	+ 2 104.52 0.000763324
	+---------------- Step 2095000 ----- CPU = 19950.6291 (sec) ----------------
	+TotEng = -3250.0565 KinEng = 646.6673 Temp = 299.6457
	+PotEng = -3896.7238 E_bond = 1.5581 E_angle = 1.3354
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.4046
	+E_coul = 27118.9509 E_long = -31750.9728 Press = 298.6112
	+Volume = 10764.4254
	+SHAKE stats (type/ave/delta) on step 2100000
	+ 2 0.956968 5.57451e-06
	+ 2 104.52 0.000507274
	+---------------- Step 2100000 ----- CPU = 19998.5592 (sec) ----------------
	+TotEng = -3355.0570 KinEng = 640.7288 Temp = 296.8940
	+PotEng = -3995.7858 E_bond = 0.7320 E_angle = 2.1050
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2359
	+E_coul = 26980.6622 E_long = -31752.5210 Press = 479.2453
	+Volume = 10787.3774
	+SHAKE stats (type/ave/delta) on step 2105000
	+ 2 0.956992 7.19246e-06
	+ 2 104.52 0.000639865
	+---------------- Step 2105000 ----- CPU = 20047.3937 (sec) ----------------
	+TotEng = -3249.3159 KinEng = 662.1177 Temp = 306.8049
	+PotEng = -3911.4336 E_bond = 0.6346 E_angle = 2.1401
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8892
	+E_coul = 27151.8938 E_long = -31749.9913 Press = -677.0694
	+Volume = 10871.4889
	+SHAKE stats (type/ave/delta) on step 2110000
	+ 2 0.956979 8.04325e-06
	+ 2 104.52 0.000485947
	+---------------- Step 2110000 ----- CPU = 20096.1749 (sec) ----------------
	+TotEng = -3238.7346 KinEng = 677.8803 Temp = 314.1088
	+PotEng = -3916.6149 E_bond = 0.9286 E_angle = 2.5507
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8307
	+E_coul = 27111.8039 E_long = -31750.7288 Press = -167.7388
	+Volume = 10927.1757
	+SHAKE stats (type/ave/delta) on step 2115000
	+ 2 0.957023 6.74505e-06
	+ 2 104.52 0.000397278
	+---------------- Step 2115000 ----- CPU = 20144.5692 (sec) ----------------
	+TotEng = -3296.6729 KinEng = 611.4535 Temp = 283.3287
	+PotEng = -3908.1265 E_bond = 0.6814 E_angle = 4.4918
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.9944
	+E_coul = 27051.1398 E_long = -31747.4339 Press = 222.1425
	+Volume = 11497.5618
	+SHAKE stats (type/ave/delta) on step 2120000
	+ 2 0.956992 6.48721e-06
	+ 2 104.52 0.000470883
	+---------------- Step 2120000 ----- CPU = 20192.5191 (sec) ----------------
	+TotEng = -3265.2454 KinEng = 657.6453 Temp = 304.7325
	+PotEng = -3922.8907 E_bond = 0.0402 E_angle = 3.8920
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2004
	+E_coul = 27107.3416 E_long = -31749.3649 Press = -401.5862
	+Volume = 10955.8349
	+SHAKE stats (type/ave/delta) on step 2125000
	+ 2 0.957007 9.83156e-06
	+ 2 104.52 0.00103234
	+---------------- Step 2125000 ----- CPU = 20241.0942 (sec) ----------------
	+TotEng = -3319.4131 KinEng = 629.6700 Temp = 291.7696
	+PotEng = -3949.0831 E_bond = 1.2264 E_angle = 1.6573
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.6328
	+E_coul = 27127.9330 E_long = -31751.5325 Press = -1816.1260
	+Volume = 11160.3537
	+SHAKE stats (type/ave/delta) on step 2130000
	+ 2 0.956985 5.68507e-06
	+ 2 104.52 0.000485991
	+---------------- Step 2130000 ----- CPU = 20286.7295 (sec) ----------------
	+TotEng = -3303.8522 KinEng = 640.6518 Temp = 296.8583
	+PotEng = -3944.5040 E_bond = 0.0747 E_angle = 3.5374
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7067
	+E_coul = 27116.0473 E_long = -31749.8701 Press = -1289.5416
	+Volume = 11143.5823
	+SHAKE stats (type/ave/delta) on step 2135000
	+ 2 0.957003 4.59442e-06
	+ 2 104.52 0.000446306
	+---------------- Step 2135000 ----- CPU = 20332.4514 (sec) ----------------
	+TotEng = -3235.7460 KinEng = 668.2646 Temp = 309.6532
	+PotEng = -3904.0106 E_bond = 0.8714 E_angle = 1.2754
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7384
	+E_coul = 27104.4313 E_long = -31743.3271 Press = -335.7353
	+Volume = 11363.4134
	+SHAKE stats (type/ave/delta) on step 2140000
	+ 2 0.956979 7.48563e-06
	+ 2 104.52 0.00054707
	+---------------- Step 2140000 ----- CPU = 20378.2666 (sec) ----------------
	+TotEng = -3329.8839 KinEng = 633.5215 Temp = 293.5543
	+PotEng = -3963.4053 E_bond = 1.0639 E_angle = 0.4948
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7491
	+E_coul = 27079.7973 E_long = -31750.5104 Press = -707.6386
	+Volume = 10995.5117
	+SHAKE stats (type/ave/delta) on step 2145000
	+ 2 0.956986 1.47621e-05
	+ 2 104.52 0.00108846
	+---------------- Step 2145000 ----- CPU = 20423.5811 (sec) ----------------
	+TotEng = -3318.1541 KinEng = 647.7454 Temp = 300.1452
	+PotEng = -3965.8994 E_bond = 0.3313 E_angle = 0.5889
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.8010
	+E_coul = 27085.7609 E_long = -31752.3816 Press = -1143.6831
	+Volume = 11029.0016
	+SHAKE stats (type/ave/delta) on step 2150000
	+ 2 0.957022 4.49796e-06
	+ 2 104.52 0.000428102
	+---------------- Step 2150000 ----- CPU = 20468.3761 (sec) ----------------
	+TotEng = -3264.7506 KinEng = 645.7141 Temp = 299.2040
	+PotEng = -3910.4647 E_bond = 0.9422 E_angle = 1.4230
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1591
	+E_coul = 27134.8416 E_long = -31749.8306 Press = 72.5162
	+Volume = 10733.1026
	+SHAKE stats (type/ave/delta) on step 2155000
	+ 2 0.956972 5.53598e-06
	+ 2 104.52 0.000426622
	+---------------- Step 2155000 ----- CPU = 20517.1381 (sec) ----------------
	+TotEng = -3310.4657 KinEng = 642.1353 Temp = 297.5457
	+PotEng = -3952.6011 E_bond = 1.2302 E_angle = 1.4593
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7038
	+E_coul = 26994.0551 E_long = -31747.0495 Press = 1094.7665
	+Volume = 10857.5946
	+SHAKE stats (type/ave/delta) on step 2160000
	+ 2 0.957041 7.77914e-06
	+ 2 104.52 0.00065923
	+---------------- Step 2160000 ----- CPU = 20565.2766 (sec) ----------------
	+TotEng = -3198.9490 KinEng = 682.8693 Temp = 316.4206
	+PotEng = -3881.8183 E_bond = 1.0867 E_angle = 1.8478
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6718
	+E_coul = 27140.8613 E_long = -31749.2859 Press = 660.2839
	+Volume = 10868.3346
	+SHAKE stats (type/ave/delta) on step 2165000
	+ 2 0.956998 5.06907e-06
	+ 2 104.52 0.000530322
	+---------------- Step 2165000 ----- CPU = 20613.8524 (sec) ----------------
	+TotEng = -3232.5697 KinEng = 698.2520 Temp = 323.5484
	+PotEng = -3930.8217 E_bond = 1.2444 E_angle = 0.2792
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3217
	+E_coul = 27090.8802 E_long = -31752.5472 Press = -92.0292
	+Volume = 10875.7368
	+SHAKE stats (type/ave/delta) on step 2170000
	+ 2 0.956968 5.59794e-06
	+ 2 104.52 0.000561625
	+---------------- Step 2170000 ----- CPU = 20662.1736 (sec) ----------------
	+TotEng = -3350.1431 KinEng = 603.8812 Temp = 279.8199
	+PotEng = -3954.0243 E_bond = 0.8691 E_angle = 1.3099
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9612
	+E_coul = 27038.0753 E_long = -31747.2398 Press = 358.1933
	+Volume = 10825.8693
	+SHAKE stats (type/ave/delta) on step 2175000
	+ 2 0.95696 9.042e-06
	+ 2 104.52 0.000555236
	+---------------- Step 2175000 ----- CPU = 20710.4198 (sec) ----------------
	+TotEng = -3277.8672 KinEng = 677.1844 Temp = 313.7864
	+PotEng = -3955.0515 E_bond = 0.8752 E_angle = 1.1412
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.8477
	+E_coul = 27013.5380 E_long = -31748.4536 Press = 1204.4454
	+Volume = 10541.6384
	+SHAKE stats (type/ave/delta) on step 2180000
	+ 2 0.95701 4.82091e-06
	+ 2 104.52 0.000448561
	+---------------- Step 2180000 ----- CPU = 20758.9171 (sec) ----------------
	+TotEng = -3241.8128 KinEng = 677.0518 Temp = 313.7249
	+PotEng = -3918.8646 E_bond = 0.0674 E_angle = 2.1524
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9236
	+E_coul = 27093.7541 E_long = -31749.7622 Press = 16.0341
	+Volume = 11119.1692
	+SHAKE stats (type/ave/delta) on step 2185000
	+ 2 0.957007 5.17087e-06
	+ 2 104.52 0.00043996
	+---------------- Step 2185000 ----- CPU = 20806.2029 (sec) ----------------
	+TotEng = -3245.9791 KinEng = 658.4399 Temp = 305.1008
	+PotEng = -3904.4190 E_bond = 0.4374 E_angle = 0.7015
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1544
	+E_coul = 27129.3150 E_long = -31751.0273 Press = -402.9106
	+Volume = 11093.8371
	+SHAKE stats (type/ave/delta) on step 2190000
	+ 2 0.957025 7.75078e-06
	+ 2 104.52 0.000487734
	+---------------- Step 2190000 ----- CPU = 20854.1373 (sec) ----------------
	+TotEng = -3290.9850 KinEng = 656.5267 Temp = 304.2142
	+PotEng = -3947.5118 E_bond = 1.7530 E_angle = 1.7738
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5024
	+E_coul = 27068.5072 E_long = -31753.0482 Press = -405.6302
	+Volume = 10919.3948
	+SHAKE stats (type/ave/delta) on step 2195000
	+ 2 0.957021 9.02522e-06
	+ 2 104.52 0.000665054
	+---------------- Step 2195000 ----- CPU = 20901.2667 (sec) ----------------
	+TotEng = -3270.8817 KinEng = 635.0591 Temp = 294.2668
	+PotEng = -3905.9408 E_bond = 1.0870 E_angle = 2.2334
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1360
	+E_coul = 27107.8009 E_long = -31749.1981 Press = -45.5620
	+Volume = 11202.5170
	+SHAKE stats (type/ave/delta) on step 2200000
	+ 2 0.956949 6.50246e-06
	+ 2 104.52 0.000460879
	+---------------- Step 2200000 ----- CPU = 20948.8956 (sec) ----------------
	+TotEng = -3299.6870 KinEng = 617.3288 Temp = 286.0511
	+PotEng = -3917.0159 E_bond = 0.2932 E_angle = 2.5559
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4639
	+E_coul = 27081.1548 E_long = -31749.4837 Press = 424.7526
	+Volume = 10700.9069
	+SHAKE stats (type/ave/delta) on step 2205000
	+ 2 0.957061 5.72889e-06
	+ 2 104.52 0.000501597
	+---------------- Step 2205000 ----- CPU = 20997.3068 (sec) ----------------
	+TotEng = -3289.2995 KinEng = 658.1421 Temp = 304.9628
	+PotEng = -3947.4417 E_bond = 0.2943 E_angle = 2.4510
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.7337
	+E_coul = 27052.2951 E_long = -31749.2158 Press = -246.1784
	+Volume = 11034.5484
	+SHAKE stats (type/ave/delta) on step 2210000
	+ 2 0.956956 7.61713e-06
	+ 2 104.52 0.000878668
	+---------------- Step 2210000 ----- CPU = 21045.4687 (sec) ----------------
	+TotEng = -3276.8062 KinEng = 654.4797 Temp = 303.2657
	+PotEng = -3931.2859 E_bond = 1.1229 E_angle = 2.8478
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7642
	+E_coul = 27077.0708 E_long = -31747.0916 Press = -325.2708
	+Volume = 11125.6999
	+SHAKE stats (type/ave/delta) on step 2215000
	+ 2 0.956996 6.14484e-06
	+ 2 104.52 0.000417666
	+---------------- Step 2215000 ----- CPU = 21093.1395 (sec) ----------------
	+TotEng = -3246.8440 KinEng = 671.9424 Temp = 311.3574
	+PotEng = -3918.7865 E_bond = 0.3569 E_angle = 1.5332
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.6362
	+E_coul = 27029.5243 E_long = -31746.8371 Press = 1308.2379
	+Volume = 10879.5598
	+SHAKE stats (type/ave/delta) on step 2220000
	+ 2 0.956977 4.24535e-06
	+ 2 104.52 0.00032791
	+---------------- Step 2220000 ----- CPU = 21140.7598 (sec) ----------------
	+TotEng = -3330.8337 KinEng = 639.4614 Temp = 296.3067
	+PotEng = -3970.2952 E_bond = 1.0811 E_angle = 2.8836
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3041
	+E_coul = 27040.9828 E_long = -31751.5468 Press = -385.8755
	+Volume = 11017.7383
	+SHAKE stats (type/ave/delta) on step 2225000
	+ 2 0.956986 4.92448e-06
	+ 2 104.52 0.000435074
	+---------------- Step 2225000 ----- CPU = 21189.4608 (sec) ----------------
	+TotEng = -3343.8604 KinEng = 648.9081 Temp = 300.6840
	+PotEng = -3992.7685 E_bond = 0.5479 E_angle = 1.8196
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8646
	+E_coul = 27059.0013 E_long = -31749.0019 Press = -1021.2603
	+Volume = 10829.6627
	+SHAKE stats (type/ave/delta) on step 2230000
	+ 2 0.957008 1.31506e-05
	+ 2 104.52 0.000709872
	+---------------- Step 2230000 ----- CPU = 21238.3593 (sec) ----------------
	+TotEng = -3255.0702 KinEng = 690.3929 Temp = 319.9068
	+PotEng = -3945.4631 E_bond = 0.3874 E_angle = 0.6201
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7614
	+E_coul = 27086.9870 E_long = -31752.2190 Press = -413.1927
	+Volume = 11074.3463
	+SHAKE stats (type/ave/delta) on step 2235000
	+ 2 0.957072 1.29491e-05
	+ 2 104.52 0.000884765
	+---------------- Step 2235000 ----- CPU = 21286.2587 (sec) ----------------
	+TotEng = -3261.9746 KinEng = 687.9286 Temp = 318.7649
	+PotEng = -3949.9031 E_bond = 0.4085 E_angle = 2.6425
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4348
	+E_coul = 27029.0583 E_long = -31746.4472 Press = 481.2959
	+Volume = 10877.7146
	+SHAKE stats (type/ave/delta) on step 2240000
	+ 2 0.957029 7.25499e-06
	+ 2 104.52 0.000604548
	+---------------- Step 2240000 ----- CPU = 21335.3825 (sec) ----------------
	+TotEng = -3270.6216 KinEng = 633.6692 Temp = 293.6228
	+PotEng = -3904.2908 E_bond = 0.9059 E_angle = 3.1780
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0809
	+E_coul = 27083.2663 E_long = -31747.7220 Press = 799.9147
	+Volume = 10844.8051
	+SHAKE stats (type/ave/delta) on step 2245000
	+ 2 0.957025 1.06029e-05
	+ 2 104.52 0.00113009
	+---------------- Step 2245000 ----- CPU = 21383.5931 (sec) ----------------
	+TotEng = -3249.7690 KinEng = 665.2636 Temp = 308.2626
	+PotEng = -3915.0326 E_bond = 0.4809 E_angle = 1.3486
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3449
	+E_coul = 27060.9404 E_long = -31748.1474 Press = 611.7114
	+Volume = 11047.0175
	+SHAKE stats (type/ave/delta) on step 2250000
	+ 2 0.957049 6.54436e-06
	+ 2 104.52 0.000501138
	+---------------- Step 2250000 ----- CPU = 21432.7570 (sec) ----------------
	+TotEng = -3283.6262 KinEng = 654.0990 Temp = 303.0893
	+PotEng = -3937.7252 E_bond = 0.2009 E_angle = 3.5014
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4653
	+E_coul = 27072.1381 E_long = -31749.0309 Press = 575.1226
	+Volume = 10530.9106
	+SHAKE stats (type/ave/delta) on step 2255000
	+ 2 0.957024 1.76029e-05
	+ 2 104.52 0.00119322
	+---------------- Step 2255000 ----- CPU = 21479.4331 (sec) ----------------
	+TotEng = -3261.7187 KinEng = 662.3022 Temp = 306.8904
	+PotEng = -3924.0209 E_bond = 1.1273 E_angle = 2.7053
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3431
	+E_coul = 27079.2625 E_long = -31752.4591 Press = 15.0344
	+Volume = 10989.0512
	+SHAKE stats (type/ave/delta) on step 2260000
	+ 2 0.957034 7.99974e-06
	+ 2 104.52 0.000816583
	+---------------- Step 2260000 ----- CPU = 21525.7859 (sec) ----------------
	+TotEng = -3308.6191 KinEng = 644.9198 Temp = 298.8360
	+PotEng = -3953.5389 E_bond = 0.6704 E_angle = 1.6415
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9923
	+E_coul = 27060.6885 E_long = -31749.5317 Press = -498.1059
	+Volume = 11229.4396
	+SHAKE stats (type/ave/delta) on step 2265000
	+ 2 0.956973 9.34484e-06
	+ 2 104.52 0.000890248
	+---------------- Step 2265000 ----- CPU = 21572.1890 (sec) ----------------
	+TotEng = -3310.9961 KinEng = 622.2906 Temp = 288.3503
	+PotEng = -3933.2867 E_bond = 0.8036 E_angle = 3.1817
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.9034
	+E_coul = 27126.9563 E_long = -31752.1317 Press = -960.6389
	+Volume = 10962.8942
	+SHAKE stats (type/ave/delta) on step 2270000
	+ 2 0.95703 9.05621e-06
	+ 2 104.52 0.000662743
	+---------------- Step 2270000 ----- CPU = 21618.3654 (sec) ----------------
	+TotEng = -3330.1531 KinEng = 628.9695 Temp = 291.4451
	+PotEng = -3959.1226 E_bond = 0.6081 E_angle = 2.9871
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9239
	+E_coul = 27021.3028 E_long = -31747.9445 Press = 428.9566
	+Volume = 10773.2136
	+SHAKE stats (type/ave/delta) on step 2275000
	+ 2 0.957008 1.3486e-05
	+ 2 104.52 0.001247
	+---------------- Step 2275000 ----- CPU = 21664.9317 (sec) ----------------
	+TotEng = -3292.6465 KinEng = 652.3471 Temp = 302.2775
	+PotEng = -3944.9937 E_bond = 1.2562 E_angle = 2.5471
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7628
	+E_coul = 27084.0750 E_long = -31751.6347 Press = -412.9969
	+Volume = 10863.5925
	+SHAKE stats (type/ave/delta) on step 2280000
	+ 2 0.957023 1.2251e-05
	+ 2 104.52 0.00114746
	+---------------- Step 2280000 ----- CPU = 21714.0410 (sec) ----------------
	+TotEng = -3272.9657 KinEng = 616.8711 Temp = 285.8391
	+PotEng = -3889.8369 E_bond = 1.4109 E_angle = 1.9277
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2239
	+E_coul = 27089.8872 E_long = -31749.2866 Press = 1039.2696
	+Volume = 10934.0866
	+SHAKE stats (type/ave/delta) on step 2285000
	+ 2 0.956998 9.35463e-06
	+ 2 104.52 0.000778887
	+---------------- Step 2285000 ----- CPU = 21762.7003 (sec) ----------------
	+TotEng = -3322.1169 KinEng = 627.7848 Temp = 290.8961
	+PotEng = -3949.9016 E_bond = 0.6848 E_angle = 1.1051
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.5039
	+E_coul = 27049.0555 E_long = -31750.2511 Press = -103.1288
	+Volume = 11049.5124
	+SHAKE stats (type/ave/delta) on step 2290000
	+ 2 0.957014 1.49044e-05
	+ 2 104.52 0.00159849
	+---------------- Step 2290000 ----- CPU = 21811.7412 (sec) ----------------
	+TotEng = -3224.4940 KinEng = 676.3753 Temp = 313.4115
	+PotEng = -3900.8693 E_bond = 0.6845 E_angle = 1.0619
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.7816
	+E_coul = 27145.3785 E_long = -31749.7758 Press = -365.1926
	+Volume = 10877.2844
	+SHAKE stats (type/ave/delta) on step 2295000
	+ 2 0.956967 7.95413e-06
	+ 2 104.52 0.00065781
	+---------------- Step 2295000 ----- CPU = 21860.3676 (sec) ----------------
	+TotEng = -3276.4496 KinEng = 666.9166 Temp = 309.0286
	+PotEng = -3943.3662 E_bond = 0.9031 E_angle = 3.0767
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7005
	+E_coul = 27042.6211 E_long = -31750.6675 Press = -60.3773
	+Volume = 11224.5919
	+SHAKE stats (type/ave/delta) on step 2300000
	+ 2 0.957012 6.62285e-06
	+ 2 104.52 0.000403593
	+---------------- Step 2300000 ----- CPU = 21908.5761 (sec) ----------------
	+TotEng = -3288.0702 KinEng = 655.1902 Temp = 303.5949
	+PotEng = -3943.2603 E_bond = 0.5104 E_angle = 0.6626
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1550
	+E_coul = 27048.2836 E_long = -31749.8719 Press = -100.4661
	+Volume = 11235.6532
	+SHAKE stats (type/ave/delta) on step 2305000
	+ 2 0.957076 1.38959e-05
	+ 2 104.52 0.00104026
	+---------------- Step 2305000 ----- CPU = 21956.2862 (sec) ----------------
	+TotEng = -3294.7395 KinEng = 614.6107 Temp = 284.7916
	+PotEng = -3909.3502 E_bond = 0.2151 E_angle = 0.4565
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 676.5182
	+E_coul = 27163.0846 E_long = -31749.6247 Press = -1196.8302
	+Volume = 11084.7284
	+SHAKE stats (type/ave/delta) on step 2310000
	+ 2 0.957046 1.58593e-05
	+ 2 104.52 0.000704905
	+---------------- Step 2310000 ----- CPU = 22004.2096 (sec) ----------------
	+TotEng = -3301.1375 KinEng = 664.9749 Temp = 308.1289
	+PotEng = -3966.1125 E_bond = 0.8216 E_angle = 2.1526
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5781
	+E_coul = 27070.6264 E_long = -31752.2911 Press = -1022.3121
	+Volume = 11150.9367
	+SHAKE stats (type/ave/delta) on step 2315000
	+ 2 0.956989 5.4331e-06
	+ 2 104.52 0.000387576
	+---------------- Step 2315000 ----- CPU = 22052.6274 (sec) ----------------
	+TotEng = -3326.9520 KinEng = 653.5806 Temp = 302.8491
	+PotEng = -3980.5326 E_bond = 0.7985 E_angle = 1.9812
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8137
	+E_coul = 27022.7398 E_long = -31750.8658 Press = -172.3448
	+Volume = 10877.9995
	+SHAKE stats (type/ave/delta) on step 2320000
	+ 2 0.956985 1.22184e-05
	+ 2 104.52 0.000785871
	+---------------- Step 2320000 ----- CPU = 22100.9273 (sec) ----------------
	+TotEng = -3307.8678 KinEng = 662.0607 Temp = 306.7785
	+PotEng = -3969.9285 E_bond = 0.6173 E_angle = 2.2590
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9882
	+E_coul = 27005.6140 E_long = -31751.4071 Press = 1073.4311
	+Volume = 10727.1128
	+SHAKE stats (type/ave/delta) on step 2325000
	+ 2 0.956971 6.11614e-06
	+ 2 104.52 0.000393295
	+---------------- Step 2325000 ----- CPU = 22149.3158 (sec) ----------------
	+TotEng = -3290.1110 KinEng = 626.5065 Temp = 290.3038
	+PotEng = -3916.6176 E_bond = 1.5794 E_angle = 2.7724
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.6090
	+E_coul = 27072.8326 E_long = -31750.4110 Press = 970.3803
	+Volume = 10755.5907
	+SHAKE stats (type/ave/delta) on step 2330000
	+ 2 0.956945 8.01595e-06
	+ 2 104.52 0.000628956
	+---------------- Step 2330000 ----- CPU = 22197.9606 (sec) ----------------
	+TotEng = -3278.4137 KinEng = 671.1378 Temp = 310.9845
	+PotEng = -3949.5514 E_bond = 0.3874 E_angle = 3.4577
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9373
	+E_coul = 27077.4321 E_long = -31749.7659 Press = 210.8414
	+Volume = 10757.1809
	+SHAKE stats (type/ave/delta) on step 2335000
	+ 2 0.957017 9.22393e-06
	+ 2 104.52 0.000987536
	+---------------- Step 2335000 ----- CPU = 22246.8102 (sec) ----------------
	+TotEng = -3274.0332 KinEng = 647.5252 Temp = 300.0432
	+PotEng = -3921.5584 E_bond = 2.5374 E_angle = 2.0308
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1464
	+E_coul = 27084.0510 E_long = -31749.3239 Press = -308.9288
	+Volume = 11034.4656
	+SHAKE stats (type/ave/delta) on step 2340000
	+ 2 0.957054 5.51876e-06
	+ 2 104.52 0.000518674
	+---------------- Step 2340000 ----- CPU = 22295.0501 (sec) ----------------
	+TotEng = -3354.8462 KinEng = 640.8249 Temp = 296.9385
	+PotEng = -3995.6711 E_bond = 0.2377 E_angle = 1.7770
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7094
	+E_coul = 26979.3791 E_long = -31749.7742 Press = 328.1134
	+Volume = 10935.6076
	+SHAKE stats (type/ave/delta) on step 2345000
	+ 2 0.957043 8.6266e-06
	+ 2 104.52 0.000832706
	+---------------- Step 2345000 ----- CPU = 22343.0358 (sec) ----------------
	+TotEng = -3288.0436 KinEng = 637.8744 Temp = 295.5713
	+PotEng = -3925.9180 E_bond = 0.3780 E_angle = 1.8505
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0345
	+E_coul = 27064.9599 E_long = -31752.1409 Press = 706.6197
	+Volume = 10858.6183
	+SHAKE stats (type/ave/delta) on step 2350000
	+ 2 0.957022 8.30878e-06
	+ 2 104.52 0.000528334
	+---------------- Step 2350000 ----- CPU = 22391.6093 (sec) ----------------
	+TotEng = -3264.9854 KinEng = 662.9225 Temp = 307.1779
	+PotEng = -3927.9079 E_bond = 1.7998 E_angle = 1.0355
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.8637
	+E_coul = 27101.6329 E_long = -31749.2398 Press = 91.6337
	+Volume = 10746.2150
	+SHAKE stats (type/ave/delta) on step 2355000
	+ 2 0.957014 6.75011e-06
	+ 2 104.52 0.000449236
	+---------------- Step 2355000 ----- CPU = 22440.6399 (sec) ----------------
	+TotEng = -3280.3785 KinEng = 684.4233 Temp = 317.1406
	+PotEng = -3964.8018 E_bond = 0.5225 E_angle = 0.6336
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1348
	+E_coul = 27052.8329 E_long = -31750.9256 Press = -56.1047
	+Volume = 10839.9048
	+SHAKE stats (type/ave/delta) on step 2360000
	+ 2 0.957053 4.62359e-06
	+ 2 104.52 0.000415855
	+---------------- Step 2360000 ----- CPU = 22489.4453 (sec) ----------------
	+TotEng = -3297.7462 KinEng = 636.2459 Temp = 294.8167
	+PotEng = -3933.9921 E_bond = 0.9341 E_angle = 0.4095
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.1242
	+E_coul = 27064.4852 E_long = -31749.9453 Press = 189.0864
	+Volume = 10898.9556
	+SHAKE stats (type/ave/delta) on step 2365000
	+ 2 0.957045 4.93353e-06
	+ 2 104.52 0.000454876
	+---------------- Step 2365000 ----- CPU = 22537.6949 (sec) ----------------
	+TotEng = -3380.9102 KinEng = 626.2392 Temp = 290.1800
	+PotEng = -4007.1495 E_bond = 0.7184 E_angle = 1.7619
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.9444
	+E_coul = 26919.9761 E_long = -31748.5502 Press = 1226.0160
	+Volume = 10824.4859
	+SHAKE stats (type/ave/delta) on step 2370000
	+ 2 0.956991 8.86343e-06
	+ 2 104.52 0.000555219
	+---------------- Step 2370000 ----- CPU = 22586.0428 (sec) ----------------
	+TotEng = -3312.6861 KinEng = 679.9614 Temp = 315.0731
	+PotEng = -3992.6475 E_bond = 0.7010 E_angle = 2.5269
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.9619
	+E_coul = 26990.8017 E_long = -31749.6390 Press = -122.4562
	+Volume = 10985.8275
	+SHAKE stats (type/ave/delta) on step 2375000
	+ 2 0.957002 8.92326e-06
	+ 2 104.52 0.000605333
	+---------------- Step 2375000 ----- CPU = 22634.8656 (sec) ----------------
	+TotEng = -3308.7274 KinEng = 650.6720 Temp = 301.5014
	+PotEng = -3959.3994 E_bond = 1.6787 E_angle = 0.5555
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.0968
	+E_coul = 27082.5411 E_long = -31750.2714 Press = -1241.2993
	+Volume = 11272.1438
	+SHAKE stats (type/ave/delta) on step 2380000
	+ 2 0.957073 8.94709e-06
	+ 2 104.52 0.000894749
	+---------------- Step 2380000 ----- CPU = 22681.0536 (sec) ----------------
	+TotEng = -3292.7829 KinEng = 665.0050 Temp = 308.1428
	+PotEng = -3957.7879 E_bond = 0.6319 E_angle = 1.4076
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7779
	+E_coul = 27063.3492 E_long = -31749.9544 Press = -621.1908
	+Volume = 11068.2992
	+SHAKE stats (type/ave/delta) on step 2385000
	+ 2 0.956988 4.33623e-06
	+ 2 104.52 0.000397163
	+---------------- Step 2385000 ----- CPU = 22726.9895 (sec) ----------------
	+TotEng = -3323.2581 KinEng = 639.5980 Temp = 296.3700
	+PotEng = -3962.8561 E_bond = 0.3195 E_angle = 0.7349
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3681
	+E_coul = 27034.5383 E_long = -31749.8169 Press = 492.1591
	+Volume = 10726.6757
	+SHAKE stats (type/ave/delta) on step 2390000
	+ 2 0.957023 5.16435e-06
	+ 2 104.52 0.000363741
	+---------------- Step 2390000 ----- CPU = 22771.9470 (sec) ----------------
	+TotEng = -3290.0734 KinEng = 636.2236 Temp = 294.8064
	+PotEng = -3926.2970 E_bond = 0.5602 E_angle = 0.7283
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2075
	+E_coul = 27098.9968 E_long = -31747.7898 Press = -292.1767
	+Volume = 10942.2337
	+SHAKE stats (type/ave/delta) on step 2395000
	+ 2 0.957026 7.72182e-06
	+ 2 104.52 0.00076305
	+---------------- Step 2395000 ----- CPU = 22816.7307 (sec) ----------------
	+TotEng = -3335.8984 KinEng = 617.3518 Temp = 286.0618
	+PotEng = -3953.2501 E_bond = 0.2595 E_angle = 0.7678
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1853
	+E_coul = 27066.3494 E_long = -31752.8122 Press = -376.6781
	+Volume = 10969.1022
	+SHAKE stats (type/ave/delta) on step 2400000
	+ 2 0.956989 4.48522e-06
	+ 2 104.52 0.000414509
	+---------------- Step 2400000 ----- CPU = 22861.7804 (sec) ----------------
	+TotEng = -3252.7709 KinEng = 649.5916 Temp = 301.0007
	+PotEng = -3902.3625 E_bond = 0.3424 E_angle = 0.8732
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4885
	+E_coul = 27137.6973 E_long = -31749.7639 Press = -228.3125
	+Volume = 10940.2258
	+SHAKE stats (type/ave/delta) on step 2405000
	+ 2 0.956971 4.48778e-06
	+ 2 104.52 0.000434366
	+---------------- Step 2405000 ----- CPU = 22908.9293 (sec) ----------------
	+TotEng = -3290.6329 KinEng = 616.9622 Temp = 285.8812
	+PotEng = -3907.5950 E_bond = 0.2698 E_angle = 0.9534
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.0447
	+E_coul = 27137.2980 E_long = -31748.1609 Press = -831.9729
	+Volume = 11148.3676
	+SHAKE stats (type/ave/delta) on step 2410000
	+ 2 0.956968 1.16773e-05
	+ 2 104.52 0.000878683
	+---------------- Step 2410000 ----- CPU = 22955.8213 (sec) ----------------
	+TotEng = -3222.4981 KinEng = 699.8631 Temp = 324.2950
	+PotEng = -3922.3612 E_bond = 0.3079 E_angle = 0.7174
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.6893
	+E_coul = 27127.1811 E_long = -31748.2569 Press = -616.4025
	+Volume = 10846.2886
	+SHAKE stats (type/ave/delta) on step 2415000
	+ 2 0.956973 9.39784e-06
	+ 2 104.52 0.000644122
	+---------------- Step 2415000 ----- CPU = 23003.9696 (sec) ----------------
	+TotEng = -3306.9717 KinEng = 645.2562 Temp = 298.9918
	+PotEng = -3952.2279 E_bond = 0.5168 E_angle = 1.2420
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.5386
	+E_coul = 27093.3872 E_long = -31749.9124 Press = -223.3787
	+Volume = 10703.4174
	+SHAKE stats (type/ave/delta) on step 2420000
	+ 2 0.957035 9.14256e-06
	+ 2 104.52 0.000639617
	+---------------- Step 2420000 ----- CPU = 23052.3698 (sec) ----------------
	+TotEng = -3311.4674 KinEng = 638.2788 Temp = 295.7587
	+PotEng = -3949.7462 E_bond = 0.9927 E_angle = 0.6740
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.1686
	+E_coul = 27091.2079 E_long = -31748.7894 Press = -541.6857
	+Volume = 10961.4083
	+SHAKE stats (type/ave/delta) on step 2425000
	+ 2 0.957026 8.73849e-06
	+ 2 104.52 0.000636041
	+---------------- Step 2425000 ----- CPU = 23101.0891 (sec) ----------------
	+TotEng = -3261.8238 KinEng = 670.8671 Temp = 310.8591
	+PotEng = -3932.6909 E_bond = 0.2350 E_angle = 1.2087
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9213
	+E_coul = 27117.0285 E_long = -31749.0843 Press = -1024.8874
	+Volume = 11198.8713
	+SHAKE stats (type/ave/delta) on step 2430000
	+ 2 0.956938 7.21057e-06
	+ 2 104.52 0.000497308
	+---------------- Step 2430000 ----- CPU = 23149.1016 (sec) ----------------
	+TotEng = -3337.7136 KinEng = 636.1301 Temp = 294.7631
	+PotEng = -3973.8437 E_bond = 0.3447 E_angle = 0.9327
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6494
	+E_coul = 27010.5660 E_long = -31752.3365 Press = 157.9080
	+Volume = 11027.9594
	+SHAKE stats (type/ave/delta) on step 2435000
	+ 2 0.957031 4.22645e-06
	+ 2 104.52 0.000460096
	+---------------- Step 2435000 ----- CPU = 23196.3126 (sec) ----------------
	+TotEng = -3325.8102 KinEng = 639.0030 Temp = 296.0943
	+PotEng = -3964.8132 E_bond = 1.2497 E_angle = 1.7877
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.5183
	+E_coul = 27091.4000 E_long = -31751.7689 Press = -1320.7226
	+Volume = 10892.0877
	+SHAKE stats (type/ave/delta) on step 2440000
	+ 2 0.957043 7.2278e-06
	+ 2 104.52 0.000553034
	+---------------- Step 2440000 ----- CPU = 23244.7763 (sec) ----------------
	+TotEng = -3285.9047 KinEng = 631.5154 Temp = 292.6248
	+PotEng = -3917.4201 E_bond = 0.4492 E_angle = 0.8824
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5198
	+E_coul = 27119.6236 E_long = -31751.8951 Press = -153.0633
	+Volume = 10882.7436
	+SHAKE stats (type/ave/delta) on step 2445000
	+ 2 0.956977 4.85279e-06
	+ 2 104.52 0.000495841
	+---------------- Step 2445000 ----- CPU = 23293.3902 (sec) ----------------
	+TotEng = -3309.0560 KinEng = 666.8189 Temp = 308.9833
	+PotEng = -3975.8749 E_bond = 0.4073 E_angle = 0.5544
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2013
	+E_coul = 27010.6720 E_long = -31751.7100 Press = 417.7118
	+Volume = 10990.9047
	+SHAKE stats (type/ave/delta) on step 2450000
	+ 2 0.956961 7.12788e-06
	+ 2 104.52 0.000591963
	+---------------- Step 2450000 ----- CPU = 23341.3322 (sec) ----------------
	+TotEng = -3307.5338 KinEng = 644.6466 Temp = 298.7093
	+PotEng = -3952.1804 E_bond = 0.3326 E_angle = 0.5487
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7122
	+E_coul = 27079.0101 E_long = -31746.7841 Press = -598.1241
	+Volume = 11044.5523
	+SHAKE stats (type/ave/delta) on step 2455000
	+ 2 0.957029 9.3557e-06
	+ 2 104.52 0.000878606
	+---------------- Step 2455000 ----- CPU = 23389.0059 (sec) ----------------
	+TotEng = -3287.6797 KinEng = 627.6508 Temp = 290.8340
	+PotEng = -3915.3305 E_bond = 0.5272 E_angle = 1.1429
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4671
	+E_coul = 27107.2300 E_long = -31750.6978 Press = 360.7939
	+Volume = 10757.2486
	+SHAKE stats (type/ave/delta) on step 2460000
	+ 2 0.956965 7.09362e-06
	+ 2 104.52 0.000582307
	+---------------- Step 2460000 ----- CPU = 23436.7948 (sec) ----------------
	+TotEng = -3252.5441 KinEng = 621.6115 Temp = 288.0356
	+PotEng = -3874.1557 E_bond = 0.3811 E_angle = 0.5920
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2625
	+E_coul = 27169.5157 E_long = -31748.9069 Press = 3.7600
	+Volume = 10905.6966
	+SHAKE stats (type/ave/delta) on step 2465000
	+ 2 0.95702 1.14175e-05
	+ 2 104.52 0.00104548
	+---------------- Step 2465000 ----- CPU = 23484.2163 (sec) ----------------
	+TotEng = -3269.0892 KinEng = 647.6988 Temp = 300.1236
	+PotEng = -3916.7880 E_bond = 0.3473 E_angle = 0.7781
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.8565
	+E_coul = 27150.4617 E_long = -31748.2315 Press = -914.9083
	+Volume = 10832.2209
	+SHAKE stats (type/ave/delta) on step 2470000
	+ 2 0.957013 9.47494e-06
	+ 2 104.52 0.00113296
	+---------------- Step 2470000 ----- CPU = 23532.9624 (sec) ----------------
	+TotEng = -3271.8208 KinEng = 675.1550 Temp = 312.8460
	+PotEng = -3946.9758 E_bond = 0.1228 E_angle = 0.2916
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0956
	+E_coul = 27039.7862 E_long = -31750.2720 Press = 454.4339
	+Volume = 10885.9897
	+SHAKE stats (type/ave/delta) on step 2475000
	+ 2 0.956926 6.63633e-06
	+ 2 104.52 0.000800878
	+---------------- Step 2475000 ----- CPU = 23581.8532 (sec) ----------------
	+TotEng = -3300.9091 KinEng = 619.1975 Temp = 286.9170
	+PotEng = -3920.1065 E_bond = 0.2241 E_angle = 0.8894
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0115
	+E_coul = 27101.4821 E_long = -31749.7137 Press = 186.2021
	+Volume = 10815.2244
	+SHAKE stats (type/ave/delta) on step 2480000
	+ 2 0.95699 7.08005e-06
	+ 2 104.52 0.000602574
	+---------------- Step 2480000 ----- CPU = 23630.9719 (sec) ----------------
	+TotEng = -3285.8390 KinEng = 660.9036 Temp = 306.2424
	+PotEng = -3946.7426 E_bond = 0.7742 E_angle = 1.3501
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.6028
	+E_coul = 27130.9217 E_long = -31752.3914 Press = -1862.7304
	+Volume = 11332.8434
	+SHAKE stats (type/ave/delta) on step 2485000
	+ 2 0.956988 9.62542e-06
	+ 2 104.52 0.000858215
	+---------------- Step 2485000 ----- CPU = 23678.9172 (sec) ----------------
	+TotEng = -3241.3635 KinEng = 684.8946 Temp = 317.3590
	+PotEng = -3926.2580 E_bond = 1.4585 E_angle = 1.3814
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6902
	+E_coul = 27067.3595 E_long = -31749.1478 Press = -33.9387
	+Volume = 11222.4102
	+SHAKE stats (type/ave/delta) on step 2490000
	+ 2 0.957036 5.7971e-06
	+ 2 104.52 0.000365024
	+---------------- Step 2490000 ----- CPU = 23726.6101 (sec) ----------------
	+TotEng = -3282.9669 KinEng = 672.9889 Temp = 311.8423
	+PotEng = -3955.9559 E_bond = 0.1371 E_angle = 1.2827
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2892
	+E_coul = 27057.5679 E_long = -31748.2327 Press = -79.1517
	+Volume = 10980.0508
	+SHAKE stats (type/ave/delta) on step 2495000
	+ 2 0.957001 9.58475e-06
	+ 2 104.52 0.000949648
	+---------------- Step 2495000 ----- CPU = 23773.5374 (sec) ----------------
	+TotEng = -3263.4726 KinEng = 665.4927 Temp = 308.3688
	+PotEng = -3928.9653 E_bond = 0.3093 E_angle = 0.9469
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6288
	+E_coul = 27081.0375 E_long = -31747.8878 Press = 86.6812
	+Volume = 11147.2974
	+SHAKE stats (type/ave/delta) on step 2500000
	+ 2 0.957022 6.4808e-06
	+ 2 104.52 0.000410855
	+---------------- Step 2500000 ----- CPU = 23820.9684 (sec) ----------------
	+TotEng = -3314.3311 KinEng = 634.9193 Temp = 294.2020
	+PotEng = -3949.2503 E_bond = 0.3017 E_angle = 1.4576
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7465
	+E_coul = 27093.6027 E_long = -31751.3588 Press = -685.9212
	+Volume = 10984.5641
	+Loop time of 23821 on 6 procs for 2500000 steps with 1085 atoms
	+
	+Pair time (%) = 17822.8 (74.8198)
	+Bond time (%) = 2.7878 (0.0117031)
	+Kspce time (%) = 2773.31 (11.6423)
	+Neigh time (%) = 656.559 (2.75622)
	+Comm time (%) = 879.284 (3.69122)
	+Outpt time (%) = 0.0964928 (0.000405075)
	+Other time (%) = 1686.13 (7.07836)
	+
	+Nlocal: 180.833 ave 188 max 172 min
	+Histogram: 1 0 0 2 0 0 1 0 0 2
	+Nghost: 5053.83 ave 5092 max 5026 min
	+Histogram: 1 2 0 1 0 0 0 1 0 1
	+Neighs: 68653.7 ave 72070 max 65812 min
	+Histogram: 1 0 1 1 0 1 1 0 0 1
	+
	+Total # of neighbors = 411922
	+Ave neighs/atom = 379.652
	+Ave special neighs/atom = 2.00922
	+Neighbor list builds = 198252
	+Dangerous builds = 23287
	+
	+# write_restart restart.*.lmp
	+write_data data.*.lmp
	+PPPM initialization ...
	+ G vector (1/distance) = 0.285652
	+ grid = 15 15 15
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.014586
	+ estimated relative force accuracy = 4.39253e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 3696 675
	diff --git a/examples/USER/fep/CH4hyd/fep01/fep01.lmp b/examples/USER/fep/CH4hyd/fep01/fep01.lmp
	new file mode 100644
	index 000000000..2edca5e67
	--- /dev/null
	+++ b/examples/USER/fep/CH4hyd/fep01/fep01.lmp
	@@ -0,0 +1,22 @@
	+# Time-averaged data for fix fFEP
	+# TimeStep c_cFEP[1] c_cFEP[2]
	+125000 0.0806308 0.881044
	+250000 0.251798 0.66945
	+375000 0.448135 0.502774
	+500000 0.670275 0.384034
	+625000 0.873864 0.343148
	+750000 0.689533 0.484145
	+875000 0.474153 0.600305
	+1000000 0.303566 0.740249
	+1125000 0.165693 0.855143
	+1250000 0.130949 0.88524
	+1375000 0.0518948 0.976114
	+1500000 0.0283335 1.0025
	+1625000 -0.000790228 1.04259
	+1750000 -0.0263791 1.0736
	+1875000 -0.0587947 1.12568
	+2000000 -0.0764999 1.15472
	+2125000 -0.091264 1.17869
	+2250000 -0.11294 1.21778
	+2375000 -0.130721 1.25162
	+2500000 -0.151808 1.29392
	diff --git a/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp b/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp
	new file mode 100644
	index 000000000..21b41f621
	--- /dev/null
	+++ b/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp
	@@ -0,0 +1,80 @@
	+# created by fftool
	+
	+print "Methane in TIP4P water"
	+
	+units real
	+boundary p p p
	+
	+atom_style full
	+bond_style harmonic
	+angle_style harmonic
	+special_bonds lj/coul 0.0 0.0 0.5
	+
	+read_data data.lmp
	+
	+pair_style hybrid &
	+ lj/cut/coul/long 10.0 10.0 &
	+ lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0
	+pair_modify tail no
	+kspace_style pppm/tip4p 1.0e-4
	+
	+pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # C4H C4H
	+pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # C4H H
	+pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # H H
	+pair_coeff 3 3 lj/cut/tip4p/long/soft 0.1628 3.1644 1.0 # Ow Ow
	+pair_coeff 3 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Ow Hw
	+pair_coeff 4 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Hw Hw
	+
	+pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 0.0 # C4H Ow
	+pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # C4H Hw
	+pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 0.0 # H Ow
	+pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # H Hw
	+
	+variable nsteps equal 2500000
	+variable nprint equal ${nsteps}/500
	+variable ndump equal ${nsteps}/100
	+
	+variable temp equal 300.0
	+variable press equal 1.0
	+
	+fix fSHAKE all shake 0.0001 20 ${nprint} b 2 a 2
	+
	+neighbor 2.0 bin
	+
	+timestep 2.0
	+
	+velocity all create ${temp} 12345
	+
	+thermo_style multi
	+thermo ${nprint}
	+
	+fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 1000
	+
	+run 250000
	+
	+reset_timestep 0
	+
	+variable lambda equal ramp(0.0,1.0)
	+
	+fix fADAPT all adapt/fep 125000 pair lj/cut/tip4p/long/soft lambda 12 34 v_lambda after yes
	+
	+variable dlambda equal 0.05
	+
	+compute cFEP all fep ${temp} pair lj/cut/tip4p/long/soft lambda 12 34 v_dlambda
	+
	+fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep01.lmp
	+
	+# compute cRDF all rdf 100 3 3 3 4 4 4
	+# fix fRDF all ave/time 2000 500 ${nsteps} c_cRDF file rdf.lammps mode vector
	+
	+group owater type 3
	+compute cMSD owater msd
	+fix fMSD owater ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+
	+dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	+dump_modify dCONF element C H O H
	+
	+run ${nsteps}
	+
	+# write_restart restart.*.lmp
	+write_data data.*.lmp
	diff --git a/examples/USER/fep/CH4hyd/fep01/log.lammps b/examples/USER/fep/CH4hyd/fep01/log.lammps
	new file mode 100644
	index 000000000..aa2a32449
	--- /dev/null
	+++ b/examples/USER/fep/CH4hyd/fep01/log.lammps
	@@ -0,0 +1,5156 @@
	+LAMMPS (12 Apr 2014)
	+# created by fftool
	+
	+print "Methane in TIP4P water"
	+Methane in TIP4P water
	+
	+units real
	+boundary p p p
	+
	+atom_style full
	+bond_style harmonic
	+angle_style harmonic
	+special_bonds lj/coul 0.0 0.0 0.5
	+
	+read_data data.lmp
	+ orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
	+ 1 by 2 by 3 MPI processor grid
	+ reading atoms ...
	+ 1085 atoms
	+ scanning bonds ...
	+ 1 = max bonds/atom
	+ scanning angles ...
	+ 6 = max angles/atom
	+ reading bonds ...
	+ 724 bonds
	+ reading angles ...
	+ 366 angles
	+ 4 = max # of 1-2 neighbors
	+ 3 = max # of 1-3 neighbors
	+ 3 = max # of 1-4 neighbors
	+ 4 = max # of special neighbors
	+
	+pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0
	+pair_modify tail no
	+kspace_style pppm/tip4p 1.0e-4
	+
	+pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # C4H C4H
	+pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # C4H H
	+pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # H H
	+pair_coeff 3 3 lj/cut/tip4p/long/soft 0.1628 3.1644 1.0 # Ow Ow
	+pair_coeff 3 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Ow Hw
	+pair_coeff 4 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Hw Hw
	+
	+pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 0.0 # C4H Ow
	+pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # C4H Hw
	+pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 0.0 # H Ow
	+pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # H Hw
	+
	+variable nsteps equal 2500000
	+variable nprint equal ${nsteps}/500
	+variable nprint equal 2500000/500
	+variable ndump equal ${nsteps}/100
	+variable ndump equal 2500000/100
	+
	+variable temp equal 300.0
	+variable press equal 1.0
	+
	+fix fSHAKE all shake 0.0001 20 ${nprint} b 2 a 2
	+fix fSHAKE all shake 0.0001 20 5000 b 2 a 2
	+ 0 = # of size 2 clusters
	+ 0 = # of size 3 clusters
	+ 0 = # of size 4 clusters
	+ 360 = # of frozen angles
	+
	+neighbor 2.0 bin
	+
	+timestep 2.0
	+
	+velocity all create ${temp} 12345
	+velocity all create 300 12345
	+
	+thermo_style multi
	+thermo ${nprint}
	+thermo 5000
	+
	+fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 1000
	+fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 1000
	+fix fNPT all npt temp 300 300 100 iso ${press} ${press} 1000
	+fix fNPT all npt temp 300 300 100 iso 1 ${press} 1000
	+fix fNPT all npt temp 300 300 100 iso 1 1 1000
	+
	+run 250000
	+PPPM initialization ...
	+ G vector (1/distance) = 0.270215
	+ grid = 15 15 15
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0258727
	+ estimated relative force accuracy = 7.7915e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 3696 675
	+SHAKE stats (type/ave/delta) on step 0
	+ 2 0.9572 1.71599e-05
	+ 2 104.52 0.00161974
	+Memory usage per processor = 5.49587 Mbytes
	+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	+TotEng = 548.4796 KinEng = 647.4319 Temp = 300.0000
	+PotEng = -98.9523 E_bond = 0.0000 E_angle = 0.1685
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -203.1677
	+E_coul = 29920.5812 E_long = -29816.5343 Press = 1377.9650
	+Volume = 19438.0383
	+SHAKE stats (type/ave/delta) on step 5000
	+ 2 0.956968 4.77628e-06
	+ 2 104.52 0.000366538
	+---------------- Step 5000 ----- CPU = 42.1518 (sec) ----------------
	+TotEng = -3261.6530 KinEng = 675.4307 Temp = 312.9738
	+PotEng = -3937.0837 E_bond = 0.0236 E_angle = 0.3781
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.8532
	+E_coul = 25375.4347 E_long = -30014.7734 Press = -888.2693
	+Volume = 11066.8588
	+SHAKE stats (type/ave/delta) on step 10000
	+ 2 0.957012 1.18919e-05
	+ 2 104.52 0.00072573
	+---------------- Step 10000 ----- CPU = 88.2198 (sec) ----------------
	+TotEng = -3350.2405 KinEng = 632.1568 Temp = 292.9220
	+PotEng = -3982.3973 E_bond = 0.1222 E_angle = 0.2802
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9283
	+E_coul = 25235.0410 E_long = -30015.7690 Press = 860.1290
	+Volume = 10823.1490
	+SHAKE stats (type/ave/delta) on step 15000
	+ 2 0.957028 5.94589e-06
	+ 2 104.52 0.000452914
	+---------------- Step 15000 ----- CPU = 133.8343 (sec) ----------------
	+TotEng = -3253.3514 KinEng = 658.5546 Temp = 305.1539
	+PotEng = -3911.9059 E_bond = 0.1628 E_angle = 0.2740
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8094
	+E_coul = 25338.6631 E_long = -30013.8153 Press = 965.2953
	+Volume = 10852.2681
	+SHAKE stats (type/ave/delta) on step 20000
	+ 2 0.95701 7.89244e-06
	+ 2 104.52 0.000606133
	+---------------- Step 20000 ----- CPU = 180.0516 (sec) ----------------
	+TotEng = -3335.3868 KinEng = 640.8566 Temp = 296.9532
	+PotEng = -3976.2434 E_bond = 0.1646 E_angle = 0.3530
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.3216
	+E_coul = 25251.4611 E_long = -30016.5438 Press = 991.0030
	+Volume = 10827.2117
	+SHAKE stats (type/ave/delta) on step 25000
	+ 2 0.956982 4.95943e-06
	+ 2 104.52 0.000416774
	+---------------- Step 25000 ----- CPU = 225.7045 (sec) ----------------
	+TotEng = -3285.7314 KinEng = 646.3870 Temp = 299.5158
	+PotEng = -3932.1184 E_bond = 0.0967 E_angle = 0.4742
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4949
	+E_coul = 25343.9098 E_long = -30015.0940 Press = 241.6040
	+Volume = 10872.6141
	+SHAKE stats (type/ave/delta) on step 30000
	+ 2 0.957056 5.61182e-06
	+ 2 104.52 0.000408936
	+---------------- Step 30000 ----- CPU = 271.2834 (sec) ----------------
	+TotEng = -3318.8395 KinEng = 648.4176 Temp = 300.4567
	+PotEng = -3967.2570 E_bond = 0.1351 E_angle = 0.5602
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8163
	+E_coul = 25324.0564 E_long = -30017.8250 Press = -265.2656
	+Volume = 10781.4914
	+SHAKE stats (type/ave/delta) on step 35000
	+ 2 0.956985 8.2853e-06
	+ 2 104.52 0.000556762
	+---------------- Step 35000 ----- CPU = 317.2246 (sec) ----------------
	+TotEng = -3299.5940 KinEng = 660.3016 Temp = 305.9634
	+PotEng = -3959.8956 E_bond = 0.3736 E_angle = 1.7534
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1063
	+E_coul = 25324.1309 E_long = -30015.2598 Press = -158.5254
	+Volume = 10876.2249
	+SHAKE stats (type/ave/delta) on step 40000
	+ 2 0.957031 6.43591e-06
	+ 2 104.52 0.000614817
	+---------------- Step 40000 ----- CPU = 363.1957 (sec) ----------------
	+TotEng = -3299.9588 KinEng = 667.8986 Temp = 309.4836
	+PotEng = -3967.8574 E_bond = 1.4133 E_angle = 2.0654
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4264
	+E_coul = 25295.6354 E_long = -30016.3980 Press = 589.5396
	+Volume = 10735.8951
	+SHAKE stats (type/ave/delta) on step 45000
	+ 2 0.956983 6.58241e-06
	+ 2 104.52 0.000493721
	+---------------- Step 45000 ----- CPU = 409.6627 (sec) ----------------
	+TotEng = -3254.7978 KinEng = 649.1467 Temp = 300.7946
	+PotEng = -3903.9444 E_bond = 0.1729 E_angle = 3.7133
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.7228
	+E_coul = 25407.0641 E_long = -30015.6174 Press = -714.6113
	+Volume = 11080.9641
	+SHAKE stats (type/ave/delta) on step 50000
	+ 2 0.956917 7.18125e-06
	+ 2 104.52 0.000555664
	+---------------- Step 50000 ----- CPU = 455.8146 (sec) ----------------
	+TotEng = -3219.8680 KinEng = 652.5554 Temp = 302.3740
	+PotEng = -3872.4234 E_bond = 0.7415 E_angle = 3.6026
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7208
	+E_coul = 25451.5357 E_long = -30014.0240 Press = -283.5741
	+Volume = 11062.7961
	+SHAKE stats (type/ave/delta) on step 55000
	+ 2 0.95703 8.65925e-06
	+ 2 104.52 0.000682672
	+---------------- Step 55000 ----- CPU = 502.5687 (sec) ----------------
	+TotEng = -3241.4708 KinEng = 656.6128 Temp = 304.2541
	+PotEng = -3898.0836 E_bond = 0.1563 E_angle = 2.9743
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.7689
	+E_coul = 25444.1233 E_long = -30013.1064 Press = -847.7078
	+Volume = 10862.9815
	+SHAKE stats (type/ave/delta) on step 60000
	+ 2 0.957024 6.999e-06
	+ 2 104.52 0.000467865
	+---------------- Step 60000 ----- CPU = 547.6761 (sec) ----------------
	+TotEng = -3323.3213 KinEng = 657.6342 Temp = 304.7274
	+PotEng = -3980.9555 E_bond = 0.1265 E_angle = 1.3334
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3079
	+E_coul = 25304.1427 E_long = -30015.8659 Press = -382.3928
	+Volume = 10833.4955
	+SHAKE stats (type/ave/delta) on step 65000
	+ 2 0.957017 6.16431e-06
	+ 2 104.52 0.000698347
	+---------------- Step 65000 ----- CPU = 594.0854 (sec) ----------------
	+TotEng = -3269.5237 KinEng = 652.6305 Temp = 302.4089
	+PotEng = -3922.1543 E_bond = 0.5510 E_angle = 2.3685
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 650.1288
	+E_coul = 25437.7283 E_long = -30012.9309 Press = -1838.8479
	+Volume = 11019.4740
	+SHAKE stats (type/ave/delta) on step 70000
	+ 2 0.956962 8.47486e-06
	+ 2 104.52 0.00072569
	+---------------- Step 70000 ----- CPU = 640.7091 (sec) ----------------
	+TotEng = -3250.4962 KinEng = 679.0148 Temp = 314.6345
	+PotEng = -3929.5110 E_bond = 0.6351 E_angle = 2.1948
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9926
	+E_coul = 25342.1330 E_long = -30016.4665 Press = 127.8404
	+Volume = 10892.6747
	+SHAKE stats (type/ave/delta) on step 75000
	+ 2 0.956984 5.3197e-06
	+ 2 104.52 0.000491953
	+---------------- Step 75000 ----- CPU = 687.2848 (sec) ----------------
	+TotEng = -3245.1295 KinEng = 647.0642 Temp = 299.8296
	+PotEng = -3892.1938 E_bond = 0.9918 E_angle = 2.0617
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2054
	+E_coul = 25344.9247 E_long = -30015.3773 Press = 749.8880
	+Volume = 11036.5014
	+SHAKE stats (type/ave/delta) on step 80000
	+ 2 0.956989 1.10749e-05
	+ 2 104.52 0.00095038
	+---------------- Step 80000 ----- CPU = 733.5927 (sec) ----------------
	+TotEng = -3277.7092 KinEng = 659.0808 Temp = 305.3977
	+PotEng = -3936.7900 E_bond = 0.0622 E_angle = 1.2634
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1695
	+E_coul = 25324.8367 E_long = -30016.1219 Press = 690.7946
	+Volume = 10661.6681
	+SHAKE stats (type/ave/delta) on step 85000
	+ 2 0.95696 1.4632e-05
	+ 2 104.52 0.0014576
	+---------------- Step 85000 ----- CPU = 779.3722 (sec) ----------------
	+TotEng = -3350.1970 KinEng = 644.9031 Temp = 298.8282
	+PotEng = -3995.1001 E_bond = 0.2619 E_angle = 1.7342
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6592
	+E_coul = 25291.9437 E_long = -30015.6990 Press = -603.0925
	+Volume = 10883.9729
	+SHAKE stats (type/ave/delta) on step 90000
	+ 2 0.957015 9.01738e-06
	+ 2 104.52 0.000584204
	+---------------- Step 90000 ----- CPU = 825.4639 (sec) ----------------
	+TotEng = -3250.1864 KinEng = 667.9152 Temp = 309.4913
	+PotEng = -3918.1017 E_bond = 0.6827 E_angle = 1.8989
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9144
	+E_coul = 25359.0232 E_long = -30013.6208 Press = -22.5886
	+Volume = 10875.0529
	+SHAKE stats (type/ave/delta) on step 95000
	+ 2 0.956966 4.45216e-06
	+ 2 104.52 0.000468467
	+---------------- Step 95000 ----- CPU = 871.9788 (sec) ----------------
	+TotEng = -3226.5749 KinEng = 686.4924 Temp = 318.0994
	+PotEng = -3913.0673 E_bond = 0.4594 E_angle = 2.3576
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.7521
	+E_coul = 25394.0058 E_long = -30017.6422 Press = -590.0308
	+Volume = 11164.9080
	+SHAKE stats (type/ave/delta) on step 100000
	+ 2 0.956965 3.84316e-06
	+ 2 104.52 0.000419589
	+---------------- Step 100000 ----- CPU = 917.8287 (sec) ----------------
	+TotEng = -3299.4886 KinEng = 661.1259 Temp = 306.3454
	+PotEng = -3960.6145 E_bond = 0.2970 E_angle = 0.7014
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5829
	+E_coul = 25335.0081 E_long = -30014.2040 Press = -590.0463
	+Volume = 10966.0304
	+SHAKE stats (type/ave/delta) on step 105000
	+ 2 0.957028 7.13879e-06
	+ 2 104.52 0.000586686
	+---------------- Step 105000 ----- CPU = 962.8296 (sec) ----------------
	+TotEng = -3289.9948 KinEng = 651.9836 Temp = 302.1091
	+PotEng = -3941.9784 E_bond = 0.2471 E_angle = 1.3715
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.8860
	+E_coul = 25369.5967 E_long = -30014.0797 Press = -995.6877
	+Volume = 11013.3668
	+SHAKE stats (type/ave/delta) on step 110000
	+ 2 0.956939 1.04553e-05
	+ 2 104.52 0.000977278
	+---------------- Step 110000 ----- CPU = 1008.9450 (sec) ----------------
	+TotEng = -3276.5970 KinEng = 618.5929 Temp = 286.6369
	+PotEng = -3895.1899 E_bond = 0.5222 E_angle = 1.5001
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.2747
	+E_coul = 25446.0002 E_long = -30012.4870 Press = -1065.9462
	+Volume = 10924.4868
	+SHAKE stats (type/ave/delta) on step 115000
	+ 2 0.957031 6.35306e-06
	+ 2 104.52 0.000479819
	+---------------- Step 115000 ----- CPU = 1055.6698 (sec) ----------------
	+TotEng = -3248.7233 KinEng = 697.8955 Temp = 323.3833
	+PotEng = -3946.6188 E_bond = 0.3911 E_angle = 1.4356
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6401
	+E_coul = 25354.7831 E_long = -30015.8687 Press = -529.9856
	+Volume = 10997.6645
	+SHAKE stats (type/ave/delta) on step 120000
	+ 2 0.957048 9.35823e-06
	+ 2 104.52 0.000786696
	+---------------- Step 120000 ----- CPU = 1101.3677 (sec) ----------------
	+TotEng = -3261.9928 KinEng = 660.3334 Temp = 305.9781
	+PotEng = -3922.3262 E_bond = 0.2038 E_angle = 3.0592
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5641
	+E_coul = 25346.7929 E_long = -30013.9463 Press = 366.9393
	+Volume = 10792.0763
	+SHAKE stats (type/ave/delta) on step 125000
	+ 2 0.95703 7.14548e-06
	+ 2 104.52 0.00059386
	+---------------- Step 125000 ----- CPU = 1147.2581 (sec) ----------------
	+TotEng = -3210.8530 KinEng = 637.6372 Temp = 295.4614
	+PotEng = -3848.4902 E_bond = 0.2314 E_angle = 0.9520
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7914
	+E_coul = 25481.9392 E_long = -30015.4041 Press = -753.9689
	+Volume = 11195.2292
	+SHAKE stats (type/ave/delta) on step 130000
	+ 2 0.956987 9.4431e-06
	+ 2 104.52 0.00107295
	+---------------- Step 130000 ----- CPU = 1194.3133 (sec) ----------------
	+TotEng = -3237.1189 KinEng = 656.3368 Temp = 304.1262
	+PotEng = -3893.4557 E_bond = 0.2412 E_angle = 1.0955
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 658.1563
	+E_coul = 25458.0023 E_long = -30010.9510 Press = -1170.2654
	+Volume = 11004.7570
	+SHAKE stats (type/ave/delta) on step 135000
	+ 2 0.95709 1.22165e-05
	+ 2 104.52 0.000883651
	+---------------- Step 135000 ----- CPU = 1240.1596 (sec) ----------------
	+TotEng = -3336.2683 KinEng = 658.5569 Temp = 305.1549
	+PotEng = -3994.8251 E_bond = 0.3943 E_angle = 2.3077
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5759
	+E_coul = 25258.9883 E_long = -30014.0914 Press = -110.7044
	+Volume = 10907.1110
	+SHAKE stats (type/ave/delta) on step 140000
	+ 2 0.956975 4.83107e-06
	+ 2 104.52 0.000488248
	+---------------- Step 140000 ----- CPU = 1285.8600 (sec) ----------------
	+TotEng = -3235.3660 KinEng = 691.1155 Temp = 320.2416
	+PotEng = -3926.4815 E_bond = 0.2526 E_angle = 1.8747
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.5012
	+E_coul = 25263.9340 E_long = -30013.0441 Press = 1745.9023
	+Volume = 10890.7152
	+SHAKE stats (type/ave/delta) on step 145000
	+ 2 0.957001 5.22341e-06
	+ 2 104.52 0.000565075
	+---------------- Step 145000 ----- CPU = 1331.0999 (sec) ----------------
	+TotEng = -3231.9934 KinEng = 698.3624 Temp = 323.5996
	+PotEng = -3930.3558 E_bond = 0.1289 E_angle = 1.0878
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9974
	+E_coul = 25335.5893 E_long = -30014.1591 Press = 217.9036
	+Volume = 10984.8547
	+SHAKE stats (type/ave/delta) on step 150000
	+ 2 0.95702 9.01208e-06
	+ 2 104.52 0.000792029
	+---------------- Step 150000 ----- CPU = 1377.1755 (sec) ----------------
	+TotEng = -3284.2033 KinEng = 640.6539 Temp = 296.8593
	+PotEng = -3924.8572 E_bond = 0.6905 E_angle = 1.6019
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3551
	+E_coul = 25366.9114 E_long = -30013.4161 Press = -634.8505
	+Volume = 11002.5408
	+SHAKE stats (type/ave/delta) on step 155000
	+ 2 0.956992 4.88837e-06
	+ 2 104.52 0.000498395
	+---------------- Step 155000 ----- CPU = 1424.1113 (sec) ----------------
	+TotEng = -3285.0607 KinEng = 645.7119 Temp = 299.2030
	+PotEng = -3930.7726 E_bond = 0.3269 E_angle = 0.8991
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0374
	+E_coul = 25364.1352 E_long = -30013.1713 Press = -319.9065
	+Volume = 11022.1151
	+SHAKE stats (type/ave/delta) on step 160000
	+ 2 0.957014 4.36225e-06
	+ 2 104.52 0.000430434
	+---------------- Step 160000 ----- CPU = 1470.2902 (sec) ----------------
	+TotEng = -3284.8686 KinEng = 669.9561 Temp = 310.4370
	+PotEng = -3954.8247 E_bond = 0.0605 E_angle = 1.0846
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3307
	+E_coul = 25322.8929 E_long = -30013.1935 Press = -177.1609
	+Volume = 10939.6940
	+SHAKE stats (type/ave/delta) on step 165000
	+ 2 0.957006 9.67824e-06
	+ 2 104.52 0.000706776
	+---------------- Step 165000 ----- CPU = 1516.3087 (sec) ----------------
	+TotEng = -3255.4074 KinEng = 675.8542 Temp = 313.1700
	+PotEng = -3931.2616 E_bond = 0.7014 E_angle = 0.7025
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6234
	+E_coul = 25358.6859 E_long = -30013.9748 Press = 352.9565
	+Volume = 10747.7812
	+SHAKE stats (type/ave/delta) on step 170000
	+ 2 0.956965 4.77626e-06
	+ 2 104.52 0.000401707
	+---------------- Step 170000 ----- CPU = 1561.5630 (sec) ----------------
	+TotEng = -3258.2644 KinEng = 651.7962 Temp = 302.0223
	+PotEng = -3910.0606 E_bond = 0.2779 E_angle = 0.8190
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.7077
	+E_coul = 25416.4394 E_long = -30014.3046 Press = -785.8779
	+Volume = 10943.2420
	+SHAKE stats (type/ave/delta) on step 175000
	+ 2 0.957002 6.06603e-06
	+ 2 104.52 0.000487489
	+---------------- Step 175000 ----- CPU = 1607.9035 (sec) ----------------
	+TotEng = -3324.2215 KinEng = 622.2995 Temp = 288.3544
	+PotEng = -3946.5210 E_bond = 0.0541 E_angle = 0.5692
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.3517
	+E_coul = 25358.9376 E_long = -30016.4335 Press = -1174.3802
	+Volume = 11130.0495
	+SHAKE stats (type/ave/delta) on step 180000
	+ 2 0.956991 5.44625e-06
	+ 2 104.52 0.000423557
	+---------------- Step 180000 ----- CPU = 1654.3561 (sec) ----------------
	+TotEng = -3279.6857 KinEng = 612.0161 Temp = 283.5894
	+PotEng = -3891.7018 E_bond = 0.3323 E_angle = 1.2392
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.1119
	+E_coul = 25443.6203 E_long = -30015.0055 Press = -862.1657
	+Volume = 10980.6252
	+SHAKE stats (type/ave/delta) on step 185000
	+ 2 0.957017 9.48599e-06
	+ 2 104.52 0.000701994
	+---------------- Step 185000 ----- CPU = 1701.2287 (sec) ----------------
	+TotEng = -3308.2799 KinEng = 595.0199 Temp = 275.7139
	+PotEng = -3903.2998 E_bond = 0.0753 E_angle = 0.6889
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2358
	+E_coul = 25359.3732 E_long = -30013.6730 Press = 626.3829
	+Volume = 10787.3922
	+SHAKE stats (type/ave/delta) on step 190000
	+ 2 0.956959 7.6424e-06
	+ 2 104.52 0.000681996
	+---------------- Step 190000 ----- CPU = 1747.5383 (sec) ----------------
	+TotEng = -3264.3621 KinEng = 639.0031 Temp = 296.0944
	+PotEng = -3903.3653 E_bond = 0.3424 E_angle = 0.7981
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5881
	+E_coul = 25413.3057 E_long = -30014.3996 Press = -1002.1916
	+Volume = 11292.6496
	+SHAKE stats (type/ave/delta) on step 195000
	+ 2 0.956987 8.1644e-06
	+ 2 104.52 0.000452502
	+---------------- Step 195000 ----- CPU = 1793.2064 (sec) ----------------
	+TotEng = -3354.7260 KinEng = 612.9352 Temp = 284.0153
	+PotEng = -3967.6612 E_bond = 0.1625 E_angle = 0.9645
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.8442
	+E_coul = 25345.5221 E_long = -30014.1546 Press = -973.5914
	+Volume = 10844.9906
	+SHAKE stats (type/ave/delta) on step 200000
	+ 2 0.957033 5.12299e-06
	+ 2 104.52 0.000421499
	+---------------- Step 200000 ----- CPU = 1839.0222 (sec) ----------------
	+TotEng = -3281.1087 KinEng = 623.0758 Temp = 288.7141
	+PotEng = -3904.1845 E_bond = 0.0715 E_angle = 1.0939
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.0582
	+E_coul = 25408.0308 E_long = -30011.4389 Press = -776.5805
	+Volume = 11038.7545
	+SHAKE stats (type/ave/delta) on step 205000
	+ 2 0.956978 4.55978e-06
	+ 2 104.52 0.000385713
	+---------------- Step 205000 ----- CPU = 1885.3538 (sec) ----------------
	+TotEng = -3246.6011 KinEng = 653.5378 Temp = 302.8293
	+PotEng = -3900.1389 E_bond = 0.1694 E_angle = 0.3307
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.5200
	+E_coul = 25418.0968 E_long = -30016.2558 Press = -887.2637
	+Volume = 11157.0520
	+SHAKE stats (type/ave/delta) on step 210000
	+ 2 0.956977 8.03622e-06
	+ 2 104.52 0.000924772
	+---------------- Step 210000 ----- CPU = 1932.1321 (sec) ----------------
	+TotEng = -3281.4669 KinEng = 656.1145 Temp = 304.0232
	+PotEng = -3937.5814 E_bond = 0.0614 E_angle = 0.8318
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7740
	+E_coul = 25361.3307 E_long = -30017.5793 Press = -207.5765
	+Volume = 10847.7256
	+SHAKE stats (type/ave/delta) on step 215000
	+ 2 0.956961 7.12639e-06
	+ 2 104.52 0.000831357
	+---------------- Step 215000 ----- CPU = 1978.2927 (sec) ----------------
	+TotEng = -3274.7630 KinEng = 668.5510 Temp = 309.7859
	+PotEng = -3943.3140 E_bond = 0.0993 E_angle = 0.7566
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.4783
	+E_coul = 25360.1714 E_long = -30015.8195 Press = -695.5255
	+Volume = 11073.6289
	+SHAKE stats (type/ave/delta) on step 220000
	+ 2 0.956965 6.03075e-06
	+ 2 104.52 0.000521382
	+---------------- Step 220000 ----- CPU = 2024.2877 (sec) ----------------
	+TotEng = -3306.4196 KinEng = 630.5215 Temp = 292.1642
	+PotEng = -3936.9411 E_bond = 0.0255 E_angle = 0.8214
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3053
	+E_coul = 25378.5302 E_long = -30015.6236 Press = -520.5682
	+Volume = 10764.0966
	+SHAKE stats (type/ave/delta) on step 225000
	+ 2 0.957029 7.01426e-06
	+ 2 104.52 0.000511497
	+---------------- Step 225000 ----- CPU = 2070.3525 (sec) ----------------
	+TotEng = -3278.6329 KinEng = 639.6705 Temp = 296.4036
	+PotEng = -3918.3035 E_bond = 0.0866 E_angle = 1.1566
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0165
	+E_coul = 25347.6505 E_long = -30012.2136 Press = 148.7011
	+Volume = 11048.8413
	+SHAKE stats (type/ave/delta) on step 230000
	+ 2 0.957002 5.67262e-06
	+ 2 104.52 0.000425866
	+---------------- Step 230000 ----- CPU = 2115.5771 (sec) ----------------
	+TotEng = -3308.3905 KinEng = 656.9594 Temp = 304.4147
	+PotEng = -3965.3499 E_bond = 0.1041 E_angle = 0.7477
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.8971
	+E_coul = 25257.7179 E_long = -30018.8167 Press = 1053.1112
	+Volume = 11021.7748
	+SHAKE stats (type/ave/delta) on step 235000
	+ 2 0.956992 8.51553e-06
	+ 2 104.52 0.000522681
	+---------------- Step 235000 ----- CPU = 2161.4082 (sec) ----------------
	+TotEng = -3322.2716 KinEng = 637.1935 Temp = 295.2558
	+PotEng = -3959.4651 E_bond = 0.0684 E_angle = 0.5009
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1126
	+E_coul = 25287.7069 E_long = -30015.8540 Press = 715.3348
	+Volume = 10905.8659
	+SHAKE stats (type/ave/delta) on step 240000
	+ 2 0.956997 5.34547e-06
	+ 2 104.52 0.000507774
	+---------------- Step 240000 ----- CPU = 2206.5145 (sec) ----------------
	+TotEng = -3322.1988 KinEng = 680.2343 Temp = 315.1996
	+PotEng = -4002.4330 E_bond = 0.1115 E_angle = 1.4446
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.1362
	+E_coul = 25270.8471 E_long = -30015.9723 Press = -480.3050
	+Volume = 10834.3737
	+SHAKE stats (type/ave/delta) on step 245000
	+ 2 0.957023 7.16271e-06
	+ 2 104.52 0.000613841
	+---------------- Step 245000 ----- CPU = 2253.1810 (sec) ----------------
	+TotEng = -3216.6028 KinEng = 660.4428 Temp = 306.0288
	+PotEng = -3877.0455 E_bond = 0.3660 E_angle = 1.1907
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.8242
	+E_coul = 25439.8159 E_long = -30014.2423 Press = -192.2300
	+Volume = 10954.1892
	+SHAKE stats (type/ave/delta) on step 250000
	+ 2 0.956956 1.56888e-05
	+ 2 104.52 0.00115842
	+---------------- Step 250000 ----- CPU = 2299.2720 (sec) ----------------
	+TotEng = -3317.8720 KinEng = 637.0838 Temp = 295.2050
	+PotEng = -3954.9558 E_bond = 0.0376 E_angle = 0.9403
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.4157
	+E_coul = 25346.8154 E_long = -30016.1649 Press = -587.3899
	+Volume = 10951.7519
	+Loop time of 2299.27 on 6 procs for 250000 steps with 1085 atoms
	+
	+Pair time (%) = 1705.6 (74.1802)
	+Bond time (%) = 0.273887 (0.0119119)
	+Kspce time (%) = 266.582 (11.5942)
	+Neigh time (%) = 66.0966 (2.87467)
	+Comm time (%) = 91.7757 (3.99151)
	+Outpt time (%) = 0.00291359 (0.000126718)
	+Other time (%) = 168.937 (7.34742)
	+
	+Nlocal: 180.833 ave 190 max 172 min
	+Histogram: 1 0 1 1 0 0 1 1 0 1
	+Nghost: 5066.83 ave 5116 max 5044 min
	+Histogram: 2 0 3 0 0 0 0 0 0 1
	+Neighs: 68886.7 ave 71528 max 66314 min
	+Histogram: 2 0 0 1 0 0 1 0 1 1
	+
	+Total # of neighbors = 413320
	+Ave neighs/atom = 380.94
	+Ave special neighs/atom = 2.00922
	+Neighbor list builds = 19934
	+Dangerous builds = 2476
	+
	+reset_timestep 0
	+
	+variable lambda equal ramp(0.0,1.0)
	+
	+fix fADAPT all adapt/fep 125000 pair lj/cut/tip4p/long/soft lambda 12 34 v_lambda after yes
	+
	+variable dlambda equal 0.05
	+
	+compute cFEP all fep ${temp} pair lj/cut/tip4p/long/soft lambda 12 34 v_dlambda
	+compute cFEP all fep 300 pair lj/cut/tip4p/long/soft lambda 12 34 v_dlambda
	+
	+fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep01.lmp
	+
	+# compute cRDF all rdf 100 3 3 3 4 4 4
	+# fix fRDF all ave/time 2000 500 ${nsteps} c_cRDF file rdf.lammps mode vector
	+
	+group owater type 3
	+360 atoms in group owater
	+compute cMSD owater msd
	+fix fMSD owater ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+fix fMSD owater ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+
	+dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	+dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz
	+dump_modify dCONF element C H O H
	+
	+run ${nsteps}
	+run 2500000
	+PPPM initialization ...
	+ G vector (1/distance) = 0.28573
	+ grid = 15 15 15
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0145422
	+ estimated relative force accuracy = 4.37936e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 3696 675
	+FEP settings ...
	+ temperature = 300.000000
	+ tail no
	+ lj/cut/tip4p/long/soft lambda 1-2 3-4
	+SHAKE stats (type/ave/delta) on step 0
	+ 2 0.956956 1.56888e-05
	+ 2 104.52 0.00115842
	+Memory usage per processor = 7.2998 Mbytes
	+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	+TotEng = -3317.7893 KinEng = 637.0838 Temp = 295.2050
	+PotEng = -3954.8731 E_bond = 0.0376 E_angle = 0.9403
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.4157
	+E_coul = 27068.4151 E_long = -31737.6818 Press = -586.0302
	+Volume = 10951.7519
	+SHAKE stats (type/ave/delta) on step 5000
	+ 2 0.957022 5.18487e-06
	+ 2 104.52 0.000397825
	+---------------- Step 5000 ----- CPU = 45.8029 (sec) ----------------
	+TotEng = -3210.1147 KinEng = 657.0809 Temp = 304.4710
	+PotEng = -3867.1955 E_bond = 0.0625 E_angle = 1.1704
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.6302
	+E_coul = 27096.0003 E_long = -31735.0590 Press = 1070.3816
	+Volume = 11132.4310
	+SHAKE stats (type/ave/delta) on step 10000
	+ 2 0.957017 4.53181e-06
	+ 2 104.52 0.000404742
	+---------------- Step 10000 ----- CPU = 91.8943 (sec) ----------------
	+TotEng = -3279.5294 KinEng = 643.3725 Temp = 298.1190
	+PotEng = -3922.9019 E_bond = 0.1620 E_angle = 1.3446
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3192
	+E_coul = 27058.1261 E_long = -31736.8538 Press = 654.9338
	+Volume = 10973.0228
	+SHAKE stats (type/ave/delta) on step 15000
	+ 2 0.957008 6.0649e-06
	+ 2 104.52 0.000424725
	+---------------- Step 15000 ----- CPU = 137.8261 (sec) ----------------
	+TotEng = -3239.0235 KinEng = 653.4613 Temp = 302.7938
	+PotEng = -3892.4848 E_bond = 0.2169 E_angle = 1.3733
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0443
	+E_coul = 27103.0568 E_long = -31739.1761 Press = 577.7604
	+Volume = 10892.4178
	+SHAKE stats (type/ave/delta) on step 20000
	+ 2 0.956991 8.34477e-06
	+ 2 104.52 0.000670139
	+---------------- Step 20000 ----- CPU = 183.6646 (sec) ----------------
	+TotEng = -3345.5191 KinEng = 629.9077 Temp = 291.8798
	+PotEng = -3975.4268 E_bond = 0.0933 E_angle = 2.5915
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 856.7924
	+E_coul = 26904.1424 E_long = -31739.0464 Press = 2100.3988
	+Volume = 10886.1187
	+SHAKE stats (type/ave/delta) on step 25000
	+ 2 0.957021 4.23416e-06
	+ 2 104.52 0.000422409
	+---------------- Step 25000 ----- CPU = 229.8620 (sec) ----------------
	+TotEng = -3306.8400 KinEng = 650.5061 Temp = 301.4245
	+PotEng = -3957.3461 E_bond = 0.1685 E_angle = 1.1100
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8771
	+E_coul = 26996.1358 E_long = -31735.6375 Press = 1059.3837
	+Volume = 10767.7219
	+SHAKE stats (type/ave/delta) on step 30000
	+ 2 0.957031 6.53054e-06
	+ 2 104.52 0.000717541
	+---------------- Step 30000 ----- CPU = 278.5219 (sec) ----------------
	+TotEng = -3235.6639 KinEng = 690.8332 Temp = 320.1108
	+PotEng = -3926.4971 E_bond = 0.2780 E_angle = 1.7477
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3939
	+E_coul = 27080.1784 E_long = -31735.0950 Press = -361.9679
	+Volume = 11132.1699
	+SHAKE stats (type/ave/delta) on step 35000
	+ 2 0.956977 6.73399e-06
	+ 2 104.52 0.000555424
	+---------------- Step 35000 ----- CPU = 327.5849 (sec) ----------------
	+TotEng = -3271.9853 KinEng = 644.1546 Temp = 298.4814
	+PotEng = -3916.1398 E_bond = 0.2605 E_angle = 1.3362
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3578
	+E_coul = 27089.0814 E_long = -31738.1758 Press = 155.4860
	+Volume = 10834.2100
	+SHAKE stats (type/ave/delta) on step 40000
	+ 2 0.957033 1.10618e-05
	+ 2 104.52 0.000971595
	+---------------- Step 40000 ----- CPU = 376.1343 (sec) ----------------
	+TotEng = -3276.8256 KinEng = 641.3795 Temp = 297.1955
	+PotEng = -3918.2052 E_bond = 0.4366 E_angle = 1.2559
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8583
	+E_coul = 27094.7897 E_long = -31738.5456 Press = -333.6602
	+Volume = 11165.6815
	+SHAKE stats (type/ave/delta) on step 45000
	+ 2 0.956991 7.27808e-06
	+ 2 104.52 0.000462359
	+---------------- Step 45000 ----- CPU = 423.0380 (sec) ----------------
	+TotEng = -3305.4768 KinEng = 633.2454 Temp = 293.4264
	+PotEng = -3938.7223 E_bond = 0.0892 E_angle = 0.3176
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8690
	+E_coul = 27051.3895 E_long = -31737.3876 Press = 528.0387
	+Volume = 10682.9279
	+SHAKE stats (type/ave/delta) on step 50000
	+ 2 0.957027 4.95492e-06
	+ 2 104.52 0.000572622
	+---------------- Step 50000 ----- CPU = 471.6422 (sec) ----------------
	+TotEng = -3286.8480 KinEng = 655.6879 Temp = 303.8255
	+PotEng = -3942.5359 E_bond = 0.8049 E_angle = 1.2430
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9839
	+E_coul = 27020.5102 E_long = -31737.0779 Press = 713.1284
	+Volume = 10920.1944
	+SHAKE stats (type/ave/delta) on step 55000
	+ 2 0.957032 8.86739e-06
	+ 2 104.52 0.000979198
	+---------------- Step 55000 ----- CPU = 520.4179 (sec) ----------------
	+TotEng = -3289.5937 KinEng = 660.5791 Temp = 306.0920
	+PotEng = -3950.1728 E_bond = 0.0604 E_angle = 1.3416
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.2528
	+E_coul = 27113.2838 E_long = -31736.1115 Press = -1018.0653
	+Volume = 10630.5483
	+SHAKE stats (type/ave/delta) on step 60000
	+ 2 0.957001 4.40006e-06
	+ 2 104.52 0.000445069
	+---------------- Step 60000 ----- CPU = 569.3118 (sec) ----------------
	+TotEng = -3291.2307 KinEng = 630.5979 Temp = 292.1996
	+PotEng = -3921.8286 E_bond = 0.0866 E_angle = 0.7558
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5626
	+E_coul = 27050.3718 E_long = -31736.6054 Press = 850.8037
	+Volume = 10836.7407
	+SHAKE stats (type/ave/delta) on step 65000
	+ 2 0.956969 6.93331e-06
	+ 2 104.52 0.000584579
	+---------------- Step 65000 ----- CPU = 618.2085 (sec) ----------------
	+TotEng = -3323.7501 KinEng = 652.3679 Temp = 302.2872
	+PotEng = -3976.1180 E_bond = 0.2765 E_angle = 1.4066
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.6808
	+E_coul = 27027.6008 E_long = -31738.0827 Press = -305.9971
	+Volume = 10874.4089
	+SHAKE stats (type/ave/delta) on step 70000
	+ 2 0.956991 2.20985e-05
	+ 2 104.52 0.000944368
	+---------------- Step 70000 ----- CPU = 667.1622 (sec) ----------------
	+TotEng = -3335.3906 KinEng = 642.7675 Temp = 297.8386
	+PotEng = -3978.1580 E_bond = 0.7591 E_angle = 1.7600
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0040
	+E_coul = 27012.3058 E_long = -31739.9870 Press = 133.3509
	+Volume = 10784.1991
	+SHAKE stats (type/ave/delta) on step 75000
	+ 2 0.957006 1.81215e-05
	+ 2 104.52 0.00109075
	+---------------- Step 75000 ----- CPU = 715.0514 (sec) ----------------
	+TotEng = -3282.0875 KinEng = 640.0487 Temp = 296.5788
	+PotEng = -3922.1362 E_bond = 0.1134 E_angle = 2.1346
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.1429
	+E_coul = 27036.0722 E_long = -31737.5992 Press = 938.1891
	+Volume = 10914.6264
	+SHAKE stats (type/ave/delta) on step 80000
	+ 2 0.956994 8.25194e-06
	+ 2 104.52 0.000479215
	+---------------- Step 80000 ----- CPU = 763.0254 (sec) ----------------
	+TotEng = -3338.7488 KinEng = 622.8591 Temp = 288.6137
	+PotEng = -3961.6079 E_bond = 0.0699 E_angle = 2.6516
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9562
	+E_coul = 27027.0890 E_long = -31737.3747 Press = -71.8923
	+Volume = 10875.1683
	+SHAKE stats (type/ave/delta) on step 85000
	+ 2 0.956989 7.45287e-06
	+ 2 104.52 0.000507058
	+---------------- Step 85000 ----- CPU = 811.2383 (sec) ----------------
	+TotEng = -3264.7654 KinEng = 649.8485 Temp = 301.1198
	+PotEng = -3914.6139 E_bond = 0.8795 E_angle = 2.7008
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6112
	+E_coul = 27102.6178 E_long = -31737.4231 Press = -136.8185
	+Volume = 10933.7508
	+SHAKE stats (type/ave/delta) on step 90000
	+ 2 0.957052 5.98695e-06
	+ 2 104.52 0.000367235
	+---------------- Step 90000 ----- CPU = 860.0198 (sec) ----------------
	+TotEng = -3270.7300 KinEng = 644.8527 Temp = 298.8049
	+PotEng = -3915.5827 E_bond = 0.0863 E_angle = 2.5878
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7960
	+E_coul = 27044.4646 E_long = -31735.5175 Press = 612.1084
	+Volume = 11191.2010
	+SHAKE stats (type/ave/delta) on step 95000
	+ 2 0.956995 5.63229e-06
	+ 2 104.52 0.00054231
	+---------------- Step 95000 ----- CPU = 908.5084 (sec) ----------------
	+TotEng = -3281.0225 KinEng = 630.3383 Temp = 292.0793
	+PotEng = -3911.3609 E_bond = 0.2972 E_angle = 0.6262
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1500
	+E_coul = 27068.5928 E_long = -31738.0270 Press = 190.1640
	+Volume = 11036.8858
	+SHAKE stats (type/ave/delta) on step 100000
	+ 2 0.956979 7.37557e-06
	+ 2 104.52 0.000610369
	+---------------- Step 100000 ----- CPU = 956.8882 (sec) ----------------
	+TotEng = -3321.8796 KinEng = 626.4823 Temp = 290.2926
	+PotEng = -3948.3620 E_bond = 0.0739 E_angle = 0.5421
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2777
	+E_coul = 27025.9343 E_long = -31734.1899 Press = 332.8049
	+Volume = 10882.5339
	+SHAKE stats (type/ave/delta) on step 105000
	+ 2 0.956949 1.14982e-05
	+ 2 104.52 0.00145312
	+---------------- Step 105000 ----- CPU = 1005.5195 (sec) ----------------
	+TotEng = -3309.1607 KinEng = 618.2082 Temp = 286.4586
	+PotEng = -3927.3689 E_bond = 0.1354 E_angle = 1.0053
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.1024
	+E_coul = 27131.2253 E_long = -31738.8372 Press = -730.0264
	+Volume = 10737.1084
	+SHAKE stats (type/ave/delta) on step 110000
	+ 2 0.956957 9.17896e-06
	+ 2 104.52 0.000800969
	+---------------- Step 110000 ----- CPU = 1054.4470 (sec) ----------------
	+TotEng = -3271.4493 KinEng = 660.8804 Temp = 306.2316
	+PotEng = -3932.3298 E_bond = 0.3002 E_angle = 1.1945
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6492
	+E_coul = 27075.4525 E_long = -31739.9261 Press = -158.8395
	+Volume = 10955.4191
	+SHAKE stats (type/ave/delta) on step 115000
	+ 2 0.957021 7.42143e-06
	+ 2 104.52 0.00055615
	+---------------- Step 115000 ----- CPU = 1103.2844 (sec) ----------------
	+TotEng = -3248.1267 KinEng = 669.8718 Temp = 310.3979
	+PotEng = -3917.9985 E_bond = 0.2315 E_angle = 0.4127
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.0717
	+E_coul = 27007.7960 E_long = -31737.5105 Press = 1322.8682
	+Volume = 11048.4982
	+SHAKE stats (type/ave/delta) on step 120000
	+ 2 0.956999 7.96671e-06
	+ 2 104.52 0.000579283
	+---------------- Step 120000 ----- CPU = 1151.4571 (sec) ----------------
	+TotEng = -3310.0145 KinEng = 637.2246 Temp = 295.2702
	+PotEng = -3947.2391 E_bond = 0.1451 E_angle = 0.5016
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4019
	+E_coul = 27008.4440 E_long = -31738.7316 Press = 646.2746
	+Volume = 10934.9299
	+SHAKE stats (type/ave/delta) on step 125000
	+ 2 0.956952 6.01232e-06
	+ 2 104.52 0.000654633
	+---------------- Step 125000 ----- CPU = 1199.7230 (sec) ----------------
	+TotEng = -3281.0934 KinEng = 619.3915 Temp = 287.0069
	+PotEng = -3900.4849 E_bond = 0.1590 E_angle = 1.1067
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7803
	+E_coul = 27079.9763 E_long = -31737.5072 Press = 717.9892
	+Volume = 10972.8750
	+SHAKE stats (type/ave/delta) on step 130000
	+ 2 0.957033 5.59519e-06
	+ 2 104.52 0.000531758
	+---------------- Step 130000 ----- CPU = 1245.8974 (sec) ----------------
	+TotEng = -3344.7481 KinEng = 653.8682 Temp = 302.9823
	+PotEng = -3998.6163 E_bond = 0.1029 E_angle = 0.7229
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3354
	+E_coul = 26984.0494 E_long = -31737.8269 Press = -172.3705
	+Volume = 10862.9715
	+SHAKE stats (type/ave/delta) on step 135000
	+ 2 0.957036 9.73056e-06
	+ 2 104.52 0.000871463
	+---------------- Step 135000 ----- CPU = 1292.2272 (sec) ----------------
	+TotEng = -3302.2800 KinEng = 641.2780 Temp = 297.1485
	+PotEng = -3943.5580 E_bond = 0.0789 E_angle = 1.3995
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.5185
	+E_coul = 27118.2677 E_long = -31735.8225 Press = -1578.2513
	+Volume = 11143.2818
	+SHAKE stats (type/ave/delta) on step 140000
	+ 2 0.956975 4.22525e-06
	+ 2 104.52 0.000410356
	+---------------- Step 140000 ----- CPU = 1338.5107 (sec) ----------------
	+TotEng = -3334.9250 KinEng = 645.6175 Temp = 299.1593
	+PotEng = -3980.5425 E_bond = 0.1562 E_angle = 1.4451
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.6984
	+E_coul = 26944.0599 E_long = -31735.9020 Press = 851.2756
	+Volume = 10953.8988
	+SHAKE stats (type/ave/delta) on step 145000
	+ 2 0.957007 4.22112e-06
	+ 2 104.52 0.000396806
	+---------------- Step 145000 ----- CPU = 1384.3878 (sec) ----------------
	+TotEng = -3255.6490 KinEng = 660.9967 Temp = 306.2855
	+PotEng = -3916.6456 E_bond = 0.1446 E_angle = 2.0249
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.4165
	+E_coul = 27115.4315 E_long = -31735.6630 Press = -962.4281
	+Volume = 11180.1163
	+SHAKE stats (type/ave/delta) on step 150000
	+ 2 0.956991 6.00102e-06
	+ 2 104.52 0.00041542
	+---------------- Step 150000 ----- CPU = 1429.9937 (sec) ----------------
	+TotEng = -3256.5165 KinEng = 675.1656 Temp = 312.8509
	+PotEng = -3931.6821 E_bond = 0.1526 E_angle = 1.2645
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0012
	+E_coul = 27072.4564 E_long = -31738.5568 Press = 360.2344
	+Volume = 10894.4303
	+SHAKE stats (type/ave/delta) on step 155000
	+ 2 0.956996 1.48218e-05
	+ 2 104.52 0.00162271
	+---------------- Step 155000 ----- CPU = 1479.6437 (sec) ----------------
	+TotEng = -3330.1959 KinEng = 628.5222 Temp = 291.2378
	+PotEng = -3958.7180 E_bond = 0.3135 E_angle = 1.3609
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.6052
	+E_coul = 27072.4567 E_long = -31736.4543 Press = -1082.9832
	+Volume = 10950.8913
	+SHAKE stats (type/ave/delta) on step 160000
	+ 2 0.956989 7.69648e-06
	+ 2 104.52 0.000486252
	+---------------- Step 160000 ----- CPU = 1528.1290 (sec) ----------------
	+TotEng = -3279.3656 KinEng = 645.6459 Temp = 299.1724
	+PotEng = -3925.0115 E_bond = 0.1590 E_angle = 1.2673
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.3269
	+E_coul = 27126.1725 E_long = -31736.9373 Press = -934.8837
	+Volume = 11041.3554
	+SHAKE stats (type/ave/delta) on step 165000
	+ 2 0.956971 7.32989e-06
	+ 2 104.52 0.000623346
	+---------------- Step 165000 ----- CPU = 1579.0451 (sec) ----------------
	+TotEng = -3324.7703 KinEng = 641.5662 Temp = 297.2820
	+PotEng = -3966.3365 E_bond = 0.1759 E_angle = 1.4368
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.2663
	+E_coul = 26949.2926 E_long = -31735.5081 Press = 1152.8597
	+Volume = 11010.1541
	+SHAKE stats (type/ave/delta) on step 170000
	+ 2 0.956987 1.08119e-05
	+ 2 104.52 0.00101441
	+---------------- Step 170000 ----- CPU = 1627.4934 (sec) ----------------
	+TotEng = -3303.6805 KinEng = 609.3868 Temp = 282.3711
	+PotEng = -3913.0673 E_bond = 0.1110 E_angle = 1.7140
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.5629
	+E_coul = 27045.4702 E_long = -31737.9255 Press = 993.1652
	+Volume = 10911.0550
	+SHAKE stats (type/ave/delta) on step 175000
	+ 2 0.95701 6.37324e-06
	+ 2 104.52 0.000424177
	+---------------- Step 175000 ----- CPU = 1676.0626 (sec) ----------------
	+TotEng = -3295.3168 KinEng = 655.6687 Temp = 303.8167
	+PotEng = -3950.9855 E_bond = 0.2930 E_angle = 1.4714
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4532
	+E_coul = 27042.4572 E_long = -31735.6603 Press = 157.7193
	+Volume = 10842.1940
	+SHAKE stats (type/ave/delta) on step 180000
	+ 2 0.956998 7.31707e-06
	+ 2 104.52 0.000507804
	+---------------- Step 180000 ----- CPU = 1724.7364 (sec) ----------------
	+TotEng = -3301.6028 KinEng = 626.9665 Temp = 290.5169
	+PotEng = -3928.5693 E_bond = 0.2745 E_angle = 1.3952
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0397
	+E_coul = 27073.7844 E_long = -31739.0631 Press = -281.8689
	+Volume = 11090.4114
	+SHAKE stats (type/ave/delta) on step 185000
	+ 2 0.957004 6.8476e-06
	+ 2 104.52 0.000545233
	+---------------- Step 185000 ----- CPU = 1772.8910 (sec) ----------------
	+TotEng = -3269.9581 KinEng = 624.6795 Temp = 289.4572
	+PotEng = -3894.6376 E_bond = 0.3021 E_angle = 0.7232
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.4709
	+E_coul = 27174.8301 E_long = -31738.9639 Press = -775.6738
	+Volume = 10824.9363
	+SHAKE stats (type/ave/delta) on step 190000
	+ 2 0.957008 5.36452e-06
	+ 2 104.52 0.000403318
	+---------------- Step 190000 ----- CPU = 1821.6679 (sec) ----------------
	+TotEng = -3268.0362 KinEng = 663.4869 Temp = 307.4394
	+PotEng = -3931.5231 E_bond = 0.4297 E_angle = 2.4843
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.6304
	+E_coul = 27090.7899 E_long = -31738.8573 Press = -323.8265
	+Volume = 10926.3099
	+SHAKE stats (type/ave/delta) on step 195000
	+ 2 0.95702 4.5176e-06
	+ 2 104.52 0.000374218
	+---------------- Step 195000 ----- CPU = 1870.2531 (sec) ----------------
	+TotEng = -3316.5254 KinEng = 648.8663 Temp = 300.6646
	+PotEng = -3965.3917 E_bond = 0.3019 E_angle = 0.5383
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.8806
	+E_coul = 26988.4798 E_long = -31734.5923 Press = 508.1798
	+Volume = 10877.3384
	+SHAKE stats (type/ave/delta) on step 200000
	+ 2 0.956979 4.63919e-06
	+ 2 104.52 0.000456019
	+---------------- Step 200000 ----- CPU = 1918.3164 (sec) ----------------
	+TotEng = -3215.7558 KinEng = 651.2190 Temp = 301.7548
	+PotEng = -3866.9748 E_bond = 0.5678 E_angle = 0.6661
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.9384
	+E_coul = 27179.3935 E_long = -31736.5406 Press = -58.5989
	+Volume = 10907.5369
	+SHAKE stats (type/ave/delta) on step 205000
	+ 2 0.956997 4.74452e-06
	+ 2 104.52 0.000435271
	+---------------- Step 205000 ----- CPU = 1967.1018 (sec) ----------------
	+TotEng = -3257.2505 KinEng = 654.3610 Temp = 303.2107
	+PotEng = -3911.6115 E_bond = 0.4324 E_angle = 1.6873
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8104
	+E_coul = 27073.3703 E_long = -31735.9119 Press = 478.4983
	+Volume = 10892.6503
	+SHAKE stats (type/ave/delta) on step 210000
	+ 2 0.957028 9.2755e-06
	+ 2 104.52 0.000720092
	+---------------- Step 210000 ----- CPU = 2015.0436 (sec) ----------------
	+TotEng = -3305.9432 KinEng = 642.4308 Temp = 297.6826
	+PotEng = -3948.3740 E_bond = 0.3480 E_angle = 2.2906
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.8035
	+E_coul = 27055.5524 E_long = -31738.3684 Press = -515.1509
	+Volume = 11010.5221
	+SHAKE stats (type/ave/delta) on step 215000
	+ 2 0.957046 5.03518e-06
	+ 2 104.52 0.000416955
	+---------------- Step 215000 ----- CPU = 2063.1522 (sec) ----------------
	+TotEng = -3337.3438 KinEng = 615.9450 Temp = 285.4099
	+PotEng = -3953.2888 E_bond = 0.1704 E_angle = 1.1270
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3993
	+E_coul = 27003.0680 E_long = -31740.0535 Press = 523.0144
	+Volume = 11077.4546
	+SHAKE stats (type/ave/delta) on step 220000
	+ 2 0.957005 9.18316e-06
	+ 2 104.52 0.000703892
	+---------------- Step 220000 ----- CPU = 2112.5526 (sec) ----------------
	+TotEng = -3254.3749 KinEng = 654.6940 Temp = 303.3650
	+PotEng = -3909.0689 E_bond = 0.1050 E_angle = 0.8757
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2038
	+E_coul = 27095.2404 E_long = -31735.4938 Press = 157.6413
	+Volume = 10943.4521
	+SHAKE stats (type/ave/delta) on step 225000
	+ 2 0.957037 5.0528e-06
	+ 2 104.52 0.000437055
	+---------------- Step 225000 ----- CPU = 2161.4006 (sec) ----------------
	+TotEng = -3274.5456 KinEng = 651.9825 Temp = 302.1086
	+PotEng = -3926.5281 E_bond = 0.1621 E_angle = 2.0057
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5170
	+E_coul = 27096.2166 E_long = -31735.4296 Press = -276.1525
	+Volume = 10992.1723
	+SHAKE stats (type/ave/delta) on step 230000
	+ 2 0.956981 6.52626e-06
	+ 2 104.52 0.000617088
	+---------------- Step 230000 ----- CPU = 2210.8946 (sec) ----------------
	+TotEng = -3319.4746 KinEng = 637.2571 Temp = 295.2853
	+PotEng = -3956.7317 E_bond = 0.1287 E_angle = 1.5557
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8887
	+E_coul = 27017.2480 E_long = -31737.5527 Press = 557.0290
	+Volume = 10820.0249
	+SHAKE stats (type/ave/delta) on step 235000
	+ 2 0.956989 4.93138e-06
	+ 2 104.52 0.000424092
	+---------------- Step 235000 ----- CPU = 2259.6382 (sec) ----------------
	+TotEng = -3330.1533 KinEng = 641.9484 Temp = 297.4591
	+PotEng = -3972.1016 E_bond = 0.2895 E_angle = 1.1706
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.4588
	+E_coul = 27044.9563 E_long = -31738.9769 Press = -473.2057
	+Volume = 10949.6219
	+SHAKE stats (type/ave/delta) on step 240000
	+ 2 0.956926 1.05216e-05
	+ 2 104.52 0.000603143
	+---------------- Step 240000 ----- CPU = 2306.9306 (sec) ----------------
	+TotEng = -3279.8020 KinEng = 659.6524 Temp = 305.6626
	+PotEng = -3939.4544 E_bond = 0.5262 E_angle = 1.5705
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1027
	+E_coul = 27056.9445 E_long = -31737.5982 Press = 139.0912
	+Volume = 10791.9755
	+SHAKE stats (type/ave/delta) on step 245000
	+ 2 0.957031 7.35633e-06
	+ 2 104.52 0.000475889
	+---------------- Step 245000 ----- CPU = 2355.4588 (sec) ----------------
	+TotEng = -3323.0349 KinEng = 650.2333 Temp = 301.2981
	+PotEng = -3973.2682 E_bond = 0.0816 E_angle = 2.0098
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5445
	+E_coul = 26994.0226 E_long = -31736.9268 Press = 380.5477
	+Volume = 10862.3053
	+SHAKE stats (type/ave/delta) on step 250000
	+ 2 0.95702 1.06199e-05
	+ 2 104.52 0.00076307
	+---------------- Step 250000 ----- CPU = 2404.1439 (sec) ----------------
	+TotEng = -3239.8790 KinEng = 672.0422 Temp = 311.4036
	+PotEng = -3911.9212 E_bond = 0.4667 E_angle = 1.7991
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3129
	+E_coul = 27091.8170 E_long = -31735.3169 Press = -227.2628
	+Volume = 11198.9187
	+SHAKE stats (type/ave/delta) on step 255000
	+ 2 0.957043 5.36448e-06
	+ 2 104.52 0.000440738
	+---------------- Step 255000 ----- CPU = 2450.7723 (sec) ----------------
	+TotEng = -3346.9799 KinEng = 617.0453 Temp = 285.9198
	+PotEng = -3964.0253 E_bond = 0.0600 E_angle = 1.5093
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7734
	+E_coul = 26996.2741 E_long = -31737.6421 Press = 215.4162
	+Volume = 11079.9573
	+SHAKE stats (type/ave/delta) on step 260000
	+ 2 0.957015 8.82266e-06
	+ 2 104.52 0.000495981
	+---------------- Step 260000 ----- CPU = 2497.1211 (sec) ----------------
	+TotEng = -3263.1994 KinEng = 641.1428 Temp = 297.0858
	+PotEng = -3904.3422 E_bond = 0.3283 E_angle = 1.7844
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7976
	+E_coul = 27073.8903 E_long = -31735.1427 Press = 840.3867
	+Volume = 10880.2420
	+SHAKE stats (type/ave/delta) on step 265000
	+ 2 0.956968 4.74335e-06
	+ 2 104.52 0.000545374
	+---------------- Step 265000 ----- CPU = 2543.9868 (sec) ----------------
	+TotEng = -3322.4925 KinEng = 671.4653 Temp = 311.1363
	+PotEng = -3993.9578 E_bond = 0.0586 E_angle = 2.1809
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.2043
	+E_coul = 26939.6660 E_long = -31738.0676 Press = 711.1618
	+Volume = 10885.0947
	+SHAKE stats (type/ave/delta) on step 270000
	+ 2 0.957003 2.44894e-05
	+ 2 104.52 0.00188634
	+---------------- Step 270000 ----- CPU = 2588.8727 (sec) ----------------
	+TotEng = -3287.7174 KinEng = 625.0631 Temp = 289.6350
	+PotEng = -3912.7805 E_bond = 1.0394 E_angle = 2.0713
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2081
	+E_coul = 27101.0123 E_long = -31738.1116 Press = -425.3938
	+Volume = 11072.2340
	+SHAKE stats (type/ave/delta) on step 275000
	+ 2 0.957052 2.3755e-05
	+ 2 104.52 0.00160034
	+---------------- Step 275000 ----- CPU = 2633.9923 (sec) ----------------
	+TotEng = -3224.8200 KinEng = 659.5250 Temp = 305.6035
	+PotEng = -3884.3450 E_bond = 0.7360 E_angle = 1.9736
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.7089
	+E_coul = 27175.5178 E_long = -31735.2813 Press = -679.0213
	+Volume = 10776.0378
	+SHAKE stats (type/ave/delta) on step 280000
	+ 2 0.95695 5.08589e-06
	+ 2 104.52 0.000415969
	+---------------- Step 280000 ----- CPU = 2681.5578 (sec) ----------------
	+TotEng = -3241.9796 KinEng = 670.3438 Temp = 310.6167
	+PotEng = -3912.3234 E_bond = 0.0242 E_angle = 1.3693
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7806
	+E_coul = 27065.2858 E_long = -31736.7833 Press = 534.9253
	+Volume = 11017.9459
	+SHAKE stats (type/ave/delta) on step 285000
	+ 2 0.956993 8.21309e-06
	+ 2 104.52 0.000554261
	+---------------- Step 285000 ----- CPU = 2730.5537 (sec) ----------------
	+TotEng = -3279.3795 KinEng = 618.2746 Temp = 286.4894
	+PotEng = -3897.6541 E_bond = 0.2725 E_angle = 1.6627
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.8973
	+E_coul = 27131.1861 E_long = -31734.6726 Press = -782.1150
	+Volume = 11152.8461
	+SHAKE stats (type/ave/delta) on step 290000
	+ 2 0.957073 4.84517e-06
	+ 2 104.52 0.000410716
	+---------------- Step 290000 ----- CPU = 2778.7927 (sec) ----------------
	+TotEng = -3261.2564 KinEng = 652.6837 Temp = 302.4335
	+PotEng = -3913.9401 E_bond = 0.6450 E_angle = 1.3389
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.5574
	+E_coul = 27061.4251 E_long = -31738.9064 Press = 769.6580
	+Volume = 11016.7445
	+SHAKE stats (type/ave/delta) on step 295000
	+ 2 0.95705 1.46144e-05
	+ 2 104.52 0.000867214
	+---------------- Step 295000 ----- CPU = 2827.4477 (sec) ----------------
	+TotEng = -3315.2966 KinEng = 638.5570 Temp = 295.8876
	+PotEng = -3953.8535 E_bond = 0.0947 E_angle = 1.0339
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4254
	+E_coul = 27029.5394 E_long = -31735.9470 Press = 3.5273
	+Volume = 11046.1634
	+SHAKE stats (type/ave/delta) on step 300000
	+ 2 0.956986 5.34253e-06
	+ 2 104.52 0.000519314
	+---------------- Step 300000 ----- CPU = 2875.8749 (sec) ----------------
	+TotEng = -3297.3479 KinEng = 647.9223 Temp = 300.2272
	+PotEng = -3945.2702 E_bond = 0.2073 E_angle = 1.3663
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.6468
	+E_coul = 27067.4893 E_long = -31735.9798 Press = -400.3429
	+Volume = 11021.9097
	+SHAKE stats (type/ave/delta) on step 305000
	+ 2 0.95697 5.68212e-06
	+ 2 104.52 0.000705387
	+---------------- Step 305000 ----- CPU = 2924.5348 (sec) ----------------
	+TotEng = -3337.9919 KinEng = 626.2299 Temp = 290.1756
	+PotEng = -3964.2219 E_bond = 0.0603 E_angle = 0.6009
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2801
	+E_coul = 27018.5038 E_long = -31739.6669 Press = 465.0449
	+Volume = 10712.5280
	+SHAKE stats (type/ave/delta) on step 310000
	+ 2 0.956978 4.927e-06
	+ 2 104.52 0.000490676
	+---------------- Step 310000 ----- CPU = 2972.8929 (sec) ----------------
	+TotEng = -3300.1638 KinEng = 637.0428 Temp = 295.1860
	+PotEng = -3937.2066 E_bond = 0.2224 E_angle = 0.4649
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3123
	+E_coul = 27070.4963 E_long = -31736.7025 Press = -438.4283
	+Volume = 11178.1311
	+SHAKE stats (type/ave/delta) on step 315000
	+ 2 0.956975 6.44445e-06
	+ 2 104.52 0.000435982
	+---------------- Step 315000 ----- CPU = 3021.1348 (sec) ----------------
	+TotEng = -3296.0732 KinEng = 647.2876 Temp = 299.9331
	+PotEng = -3943.3608 E_bond = 0.0955 E_angle = 0.9996
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7871
	+E_coul = 27058.3446 E_long = -31739.5875 Press = -9.4694
	+Volume = 10784.6470
	+SHAKE stats (type/ave/delta) on step 320000
	+ 2 0.956966 6.75268e-06
	+ 2 104.52 0.000790104
	+---------------- Step 320000 ----- CPU = 3069.7838 (sec) ----------------
	+TotEng = -3299.7223 KinEng = 647.2103 Temp = 299.8973
	+PotEng = -3946.9326 E_bond = 0.1039 E_angle = 0.7728
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6184
	+E_coul = 27080.2903 E_long = -31739.7180 Press = -646.8601
	+Volume = 10880.1876
	+SHAKE stats (type/ave/delta) on step 325000
	+ 2 0.957028 1.73251e-05
	+ 2 104.52 0.00151343
	+---------------- Step 325000 ----- CPU = 3118.2999 (sec) ----------------
	+TotEng = -3332.6281 KinEng = 617.1541 Temp = 285.9702
	+PotEng = -3949.7822 E_bond = 0.1253 E_angle = 0.5746
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6613
	+E_coul = 27061.1063 E_long = -31737.2497 Press = -548.1481
	+Volume = 11023.1265
	+SHAKE stats (type/ave/delta) on step 330000
	+ 2 0.956978 4.87571e-06
	+ 2 104.52 0.000452563
	+---------------- Step 330000 ----- CPU = 3166.5937 (sec) ----------------
	+TotEng = -3295.5778 KinEng = 641.4928 Temp = 297.2480
	+PotEng = -3937.0706 E_bond = 0.0800 E_angle = 0.9159
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0867
	+E_coul = 27020.1922 E_long = -31736.3453 Press = 736.6243
	+Volume = 11053.4988
	+SHAKE stats (type/ave/delta) on step 335000
	+ 2 0.957005 8.99351e-06
	+ 2 104.52 0.000633111
	+---------------- Step 335000 ----- CPU = 3215.4436 (sec) ----------------
	+TotEng = -3295.7008 KinEng = 649.1201 Temp = 300.7822
	+PotEng = -3944.8209 E_bond = 0.0264 E_angle = 0.4985
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1730
	+E_coul = 27024.8422 E_long = -31736.3610 Press = 1132.1319
	+Volume = 10634.5882
	+SHAKE stats (type/ave/delta) on step 340000
	+ 2 0.957066 7.36676e-06
	+ 2 104.52 0.000820825
	+---------------- Step 340000 ----- CPU = 3263.8025 (sec) ----------------
	+TotEng = -3219.7995 KinEng = 629.8161 Temp = 291.8374
	+PotEng = -3849.6157 E_bond = 0.2511 E_angle = 0.7575
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 633.5587
	+E_coul = 27251.1910 E_long = -31735.3739 Press = -1284.0219
	+Volume = 10943.5708
	+SHAKE stats (type/ave/delta) on step 345000
	+ 2 0.957086 5.70767e-06
	+ 2 104.52 0.000480085
	+---------------- Step 345000 ----- CPU = 3312.6746 (sec) ----------------
	+TotEng = -3272.5718 KinEng = 643.5958 Temp = 298.2224
	+PotEng = -3916.1676 E_bond = 0.4005 E_angle = 0.4802
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7537
	+E_coul = 27068.3347 E_long = -31738.1366 Press = 630.5407
	+Volume = 10866.4505
	+SHAKE stats (type/ave/delta) on step 350000
	+ 2 0.957034 8.1037e-06
	+ 2 104.52 0.000678895
	+---------------- Step 350000 ----- CPU = 3361.1880 (sec) ----------------
	+TotEng = -3246.4503 KinEng = 666.0288 Temp = 308.6172
	+PotEng = -3912.4791 E_bond = 0.6735 E_angle = 2.2950
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7094
	+E_coul = 27115.7893 E_long = -31736.9463 Press = -130.0815
	+Volume = 10784.4104
	+SHAKE stats (type/ave/delta) on step 355000
	+ 2 0.956992 8.32623e-06
	+ 2 104.52 0.000461083
	+---------------- Step 355000 ----- CPU = 3410.1952 (sec) ----------------
	+TotEng = -3260.4531 KinEng = 648.6160 Temp = 300.5486
	+PotEng = -3909.0691 E_bond = 1.2653 E_angle = 1.9640
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.9928
	+E_coul = 27073.3959 E_long = -31733.6870 Press = 772.6068
	+Volume = 10712.4453
	+SHAKE stats (type/ave/delta) on step 360000
	+ 2 0.957014 6.15488e-06
	+ 2 104.52 0.000565192
	+---------------- Step 360000 ----- CPU = 3459.6268 (sec) ----------------
	+TotEng = -3313.4922 KinEng = 635.8635 Temp = 294.6396
	+PotEng = -3949.3558 E_bond = 0.2244 E_angle = 0.9055
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4359
	+E_coul = 27003.4670 E_long = -31735.3884 Press = 779.8066
	+Volume = 10811.8121
	+SHAKE stats (type/ave/delta) on step 365000
	+ 2 0.956992 5.51843e-06
	+ 2 104.52 0.000478838
	+---------------- Step 365000 ----- CPU = 3508.1300 (sec) ----------------
	+TotEng = -3285.0488 KinEng = 620.2425 Temp = 287.4012
	+PotEng = -3905.2913 E_bond = 0.1308 E_angle = 2.0353
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5250
	+E_coul = 27135.1094 E_long = -31736.0918 Press = -714.0830
	+Volume = 10899.2186
	+SHAKE stats (type/ave/delta) on step 370000
	+ 2 0.957001 9.6802e-06
	+ 2 104.52 0.000959553
	+---------------- Step 370000 ----- CPU = 3556.3942 (sec) ----------------
	+TotEng = -3292.7576 KinEng = 629.1651 Temp = 291.5357
	+PotEng = -3921.9227 E_bond = 0.3077 E_angle = 0.7828
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.8487
	+E_coul = 27110.7535 E_long = -31736.6154 Press = -348.4454
	+Volume = 10891.9770
	+SHAKE stats (type/ave/delta) on step 375000
	+ 2 0.957019 5.03595e-06
	+ 2 104.52 0.000408806
	+---------------- Step 375000 ----- CPU = 3604.9668 (sec) ----------------
	+TotEng = -3346.2108 KinEng = 644.3284 Temp = 298.5619
	+PotEng = -3990.5392 E_bond = 1.4167 E_angle = 1.8446
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9027
	+E_coul = 27032.4492 E_long = -31739.1523 Press = -1078.4956
	+Volume = 10872.8716
	+SHAKE stats (type/ave/delta) on step 380000
	+ 2 0.957014 6.59509e-06
	+ 2 104.52 0.000653493
	+---------------- Step 380000 ----- CPU = 3653.7141 (sec) ----------------
	+TotEng = -3318.2089 KinEng = 659.8605 Temp = 305.7590
	+PotEng = -3978.0694 E_bond = 0.9925 E_angle = 2.4501
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2163
	+E_coul = 27039.5104 E_long = -31738.2388 Press = -581.8468
	+Volume = 10952.4952
	+SHAKE stats (type/ave/delta) on step 385000
	+ 2 0.957046 8.61881e-06
	+ 2 104.52 0.000865287
	+---------------- Step 385000 ----- CPU = 3704.0470 (sec) ----------------
	+TotEng = -3288.0682 KinEng = 669.5886 Temp = 310.2667
	+PotEng = -3957.6568 E_bond = 0.1384 E_angle = 2.4553
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9085
	+E_coul = 27026.2168 E_long = -31738.3757 Press = 428.5714
	+Volume = 10783.1475
	+SHAKE stats (type/ave/delta) on step 390000
	+ 2 0.956979 8.28436e-06
	+ 2 104.52 0.000851922
	+---------------- Step 390000 ----- CPU = 3749.2460 (sec) ----------------
	+TotEng = -3290.8859 KinEng = 626.2016 Temp = 290.1625
	+PotEng = -3917.0875 E_bond = 0.6045 E_angle = 2.9547
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1380
	+E_coul = 27058.7904 E_long = -31735.5751 Press = 107.5843
	+Volume = 11233.7445
	+SHAKE stats (type/ave/delta) on step 395000
	+ 2 0.956969 5.49049e-06
	+ 2 104.52 0.000458352
	+---------------- Step 395000 ----- CPU = 3793.8793 (sec) ----------------
	+TotEng = -3280.4823 KinEng = 661.6336 Temp = 306.5806
	+PotEng = -3942.1159 E_bond = 1.1661 E_angle = 0.7305
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.7926
	+E_coul = 27104.5220 E_long = -31737.3270 Press = -969.3715
	+Volume = 10738.9832
	+SHAKE stats (type/ave/delta) on step 400000
	+ 2 0.956951 5.86779e-06
	+ 2 104.52 0.000541001
	+---------------- Step 400000 ----- CPU = 3839.3049 (sec) ----------------
	+TotEng = -3273.3258 KinEng = 631.2917 Temp = 292.5211
	+PotEng = -3904.6175 E_bond = 0.1001 E_angle = 4.5799
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.7905
	+E_coul = 27150.8030 E_long = -31734.8910 Press = -1089.0884
	+Volume = 11052.8720
	+SHAKE stats (type/ave/delta) on step 405000
	+ 2 0.956975 4.63424e-06
	+ 2 104.52 0.000459991
	+---------------- Step 405000 ----- CPU = 3888.5501 (sec) ----------------
	+TotEng = -3259.8100 KinEng = 630.1482 Temp = 291.9912
	+PotEng = -3889.9582 E_bond = 0.1335 E_angle = 1.8416
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.1188
	+E_coul = 27137.9658 E_long = -31735.0178 Press = -260.3248
	+Volume = 10941.1107
	+SHAKE stats (type/ave/delta) on step 410000
	+ 2 0.957016 6.98333e-06
	+ 2 104.52 0.000692676
	+---------------- Step 410000 ----- CPU = 3937.0589 (sec) ----------------
	+TotEng = -3271.0420 KinEng = 632.0459 Temp = 292.8706
	+PotEng = -3903.0879 E_bond = 0.1187 E_angle = 2.1870
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2430
	+E_coul = 27105.3953 E_long = -31739.0320 Press = 472.1840
	+Volume = 10781.3268
	+SHAKE stats (type/ave/delta) on step 415000
	+ 2 0.956951 4.05832e-06
	+ 2 104.52 0.000370053
	+---------------- Step 415000 ----- CPU = 3986.0853 (sec) ----------------
	+TotEng = -3252.1724 KinEng = 657.9258 Temp = 304.8625
	+PotEng = -3910.0983 E_bond = 0.5271 E_angle = 0.7096
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0186
	+E_coul = 27112.2423 E_long = -31736.5959 Press = 2.9874
	+Volume = 10855.6127
	+SHAKE stats (type/ave/delta) on step 420000
	+ 2 0.956953 8.05814e-06
	+ 2 104.52 0.000738544
	+---------------- Step 420000 ----- CPU = 4035.6343 (sec) ----------------
	+TotEng = -3373.4114 KinEng = 633.8190 Temp = 293.6922
	+PotEng = -4007.2305 E_bond = 1.6560 E_angle = 1.4362
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.0746
	+E_coul = 26946.6800 E_long = -31739.0772 Press = 167.4820
	+Volume = 10677.2101
	+SHAKE stats (type/ave/delta) on step 425000
	+ 2 0.956984 9.73831e-06
	+ 2 104.52 0.000870894
	+---------------- Step 425000 ----- CPU = 4084.8431 (sec) ----------------
	+TotEng = -3249.3321 KinEng = 679.6507 Temp = 314.9292
	+PotEng = -3928.9828 E_bond = 0.2302 E_angle = 2.2612
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.7510
	+E_coul = 27107.7834 E_long = -31738.0086 Press = -498.9518
	+Volume = 10931.1166
	+SHAKE stats (type/ave/delta) on step 430000
	+ 2 0.957043 8.44971e-06
	+ 2 104.52 0.000573258
	+---------------- Step 430000 ----- CPU = 4137.4861 (sec) ----------------
	+TotEng = -3281.3727 KinEng = 656.4370 Temp = 304.1727
	+PotEng = -3937.8097 E_bond = 1.4310 E_angle = 1.7355
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.8292
	+E_coul = 27049.2344 E_long = -31738.0398 Press = 78.5216
	+Volume = 10809.6204
	+SHAKE stats (type/ave/delta) on step 435000
	+ 2 0.957017 4.6223e-06
	+ 2 104.52 0.000495876
	+---------------- Step 435000 ----- CPU = 4186.5830 (sec) ----------------
	+TotEng = -3242.8309 KinEng = 675.9029 Temp = 313.1926
	+PotEng = -3918.7338 E_bond = 0.1696 E_angle = 2.3928
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.4822
	+E_coul = 27118.7188 E_long = -31737.4971 Press = -768.2445
	+Volume = 10998.1783
	+SHAKE stats (type/ave/delta) on step 440000
	+ 2 0.957011 6.29869e-06
	+ 2 104.52 0.000457296
	+---------------- Step 440000 ----- CPU = 4235.8324 (sec) ----------------
	+TotEng = -3246.3175 KinEng = 652.7857 Temp = 302.4808
	+PotEng = -3899.1032 E_bond = 0.4741 E_angle = 1.2318
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6523
	+E_coul = 27114.0300 E_long = -31733.4915 Press = 54.4052
	+Volume = 10767.6215
	+SHAKE stats (type/ave/delta) on step 445000
	+ 2 0.957047 7.49404e-06
	+ 2 104.52 0.000623454
	+---------------- Step 445000 ----- CPU = 4285.1727 (sec) ----------------
	+TotEng = -3262.0602 KinEng = 660.4567 Temp = 306.0353
	+PotEng = -3922.5169 E_bond = 0.3623 E_angle = 2.4148
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6630
	+E_coul = 27061.2358 E_long = -31738.1928 Press = 478.0984
	+Volume = 10882.2957
	+SHAKE stats (type/ave/delta) on step 450000
	+ 2 0.956994 1.2224e-05
	+ 2 104.52 0.00105909
	+---------------- Step 450000 ----- CPU = 4333.5508 (sec) ----------------
	+TotEng = -3299.0142 KinEng = 613.2751 Temp = 284.1728
	+PotEng = -3912.2892 E_bond = 0.3207 E_angle = 2.1195
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8265
	+E_coul = 27063.7890 E_long = -31734.3449 Press = 61.4815
	+Volume = 11258.0807
	+SHAKE stats (type/ave/delta) on step 455000
	+ 2 0.956987 6.02372e-06
	+ 2 104.52 0.0005195
	+---------------- Step 455000 ----- CPU = 4382.2615 (sec) ----------------
	+TotEng = -3307.7741 KinEng = 648.7607 Temp = 300.6157
	+PotEng = -3956.5348 E_bond = 0.9182 E_angle = 2.1642
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1109
	+E_coul = 27042.5420 E_long = -31737.2702 Press = -483.1812
	+Volume = 11020.0782
	+SHAKE stats (type/ave/delta) on step 460000
	+ 2 0.956987 8.9005e-06
	+ 2 104.52 0.000669093
	+---------------- Step 460000 ----- CPU = 4430.8527 (sec) ----------------
	+TotEng = -3343.5339 KinEng = 651.1486 Temp = 301.7222
	+PotEng = -3994.6825 E_bond = 0.3370 E_angle = 2.5204
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8258
	+E_coul = 26988.3442 E_long = -31736.7100 Press = -390.0611
	+Volume = 11142.5047
	+SHAKE stats (type/ave/delta) on step 465000
	+ 2 0.95698 9.78183e-06
	+ 2 104.52 0.000726445
	+---------------- Step 465000 ----- CPU = 4477.9168 (sec) ----------------
	+TotEng = -3336.9544 KinEng = 661.8629 Temp = 306.6869
	+PotEng = -3998.8173 E_bond = 0.2092 E_angle = 2.4254
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4747
	+E_coul = 26990.0166 E_long = -31734.9433 Press = -615.1866
	+Volume = 11060.8749
	+SHAKE stats (type/ave/delta) on step 470000
	+ 2 0.956982 5.50053e-06
	+ 2 104.52 0.000458926
	+---------------- Step 470000 ----- CPU = 4524.7762 (sec) ----------------
	+TotEng = -3241.6498 KinEng = 637.9878 Temp = 295.6239
	+PotEng = -3879.6377 E_bond = 0.3390 E_angle = 0.6506
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2331
	+E_coul = 27165.7496 E_long = -31736.6100 Press = -457.2133
	+Volume = 11156.7255
	+SHAKE stats (type/ave/delta) on step 475000
	+ 2 0.956975 6.09678e-06
	+ 2 104.52 0.00060886
	+---------------- Step 475000 ----- CPU = 4571.3627 (sec) ----------------
	+TotEng = -3322.1178 KinEng = 631.2789 Temp = 292.5152
	+PotEng = -3953.3967 E_bond = 0.1151 E_angle = 1.0275
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8916
	+E_coul = 27040.4028 E_long = -31735.8337 Press = -346.8495
	+Volume = 10985.7074
	+SHAKE stats (type/ave/delta) on step 480000
	+ 2 0.95702 1.11489e-05
	+ 2 104.52 0.000501159
	+---------------- Step 480000 ----- CPU = 4618.8486 (sec) ----------------
	+TotEng = -3274.1908 KinEng = 660.4297 Temp = 306.0228
	+PotEng = -3934.6205 E_bond = 1.5379 E_angle = 1.5134
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.5003
	+E_coul = 27012.4953 E_long = -31735.6675 Press = 1335.5467
	+Volume = 10834.8938
	+SHAKE stats (type/ave/delta) on step 485000
	+ 2 0.95699 7.69195e-06
	+ 2 104.52 0.000668182
	+---------------- Step 485000 ----- CPU = 4666.2549 (sec) ----------------
	+TotEng = -3262.7448 KinEng = 660.0522 Temp = 305.8479
	+PotEng = -3922.7971 E_bond = 0.1804 E_angle = 0.7676
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0946
	+E_coul = 27082.6033 E_long = -31737.4429 Press = -199.4004
	+Volume = 11290.7315
	+SHAKE stats (type/ave/delta) on step 490000
	+ 2 0.957051 8.84509e-06
	+ 2 104.52 0.000808004
	+---------------- Step 490000 ----- CPU = 4713.6501 (sec) ----------------
	+TotEng = -3344.6546 KinEng = 624.8327 Temp = 289.5282
	+PotEng = -3969.4873 E_bond = 0.8212 E_angle = 1.1622
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3658
	+E_coul = 27020.4104 E_long = -31738.2470 Press = 409.6071
	+Volume = 10791.8278
	+SHAKE stats (type/ave/delta) on step 495000
	+ 2 0.957044 4.56807e-06
	+ 2 104.52 0.000419893
	+---------------- Step 495000 ----- CPU = 4761.1711 (sec) ----------------
	+TotEng = -3271.7087 KinEng = 643.8236 Temp = 298.3280
	+PotEng = -3915.5323 E_bond = 0.3438 E_angle = 1.9874
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3628
	+E_coul = 27096.4128 E_long = -31737.6391 Press = -353.4733
	+Volume = 11009.7599
	+SHAKE stats (type/ave/delta) on step 500000
	+ 2 0.956991 8.63469e-06
	+ 2 104.52 0.000828753
	+---------------- Step 500000 ----- CPU = 4809.9326 (sec) ----------------
	+TotEng = -3260.3599 KinEng = 674.6947 Temp = 312.6327
	+PotEng = -3935.0546 E_bond = 0.6658 E_angle = 0.5298
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5172
	+E_coul = 27087.8301 E_long = -31737.5975 Press = -713.5000
	+Volume = 11124.8555
	+SHAKE stats (type/ave/delta) on step 505000
	+ 2 0.957006 5.84627e-06
	+ 2 104.52 0.000458717
	+---------------- Step 505000 ----- CPU = 4857.2273 (sec) ----------------
	+TotEng = -3304.2558 KinEng = 653.1391 Temp = 302.6445
	+PotEng = -3957.3949 E_bond = 0.5788 E_angle = 1.3818
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.2410
	+E_coul = 27005.6537 E_long = -31735.2501 Press = 653.4642
	+Volume = 10782.4164
	+SHAKE stats (type/ave/delta) on step 510000
	+ 2 0.957048 4.48921e-06
	+ 2 104.52 0.000509265
	+---------------- Step 510000 ----- CPU = 4904.1629 (sec) ----------------
	+TotEng = -3293.6183 KinEng = 659.3135 Temp = 305.5055
	+PotEng = -3952.9317 E_bond = 1.6527 E_angle = 1.5647
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.1979
	+E_coul = 27019.9663 E_long = -31738.3134 Press = 56.9969
	+Volume = 11012.8592
	+SHAKE stats (type/ave/delta) on step 515000
	+ 2 0.956967 6.71726e-06
	+ 2 104.52 0.000541522
	+---------------- Step 515000 ----- CPU = 4949.8900 (sec) ----------------
	+TotEng = -3242.9252 KinEng = 689.9725 Temp = 319.7120
	+PotEng = -3932.8977 E_bond = 0.2898 E_angle = 2.8102
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0751
	+E_coul = 27031.9326 E_long = -31737.0055 Press = 729.9840
	+Volume = 10869.6685
	+SHAKE stats (type/ave/delta) on step 520000
	+ 2 0.957013 6.56296e-06
	+ 2 104.52 0.000501103
	+---------------- Step 520000 ----- CPU = 4995.6627 (sec) ----------------
	+TotEng = -3293.6638 KinEng = 650.2473 Temp = 301.3046
	+PotEng = -3943.9112 E_bond = 0.2120 E_angle = 1.4162
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.7695
	+E_coul = 27032.4466 E_long = -31736.7555 Press = 662.8957
	+Volume = 10829.7459
	+SHAKE stats (type/ave/delta) on step 525000
	+ 2 0.957036 6.42912e-06
	+ 2 104.52 0.000452223
	+---------------- Step 525000 ----- CPU = 5041.4149 (sec) ----------------
	+TotEng = -3330.9128 KinEng = 615.7198 Temp = 285.3056
	+PotEng = -3946.6327 E_bond = 0.0431 E_angle = 2.2611
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.2606
	+E_coul = 27096.9383 E_long = -31737.1358 Press = -923.1458
	+Volume = 11046.6674
	+SHAKE stats (type/ave/delta) on step 530000
	+ 2 0.957061 7.95756e-06
	+ 2 104.52 0.000532457
	+---------------- Step 530000 ----- CPU = 5089.6799 (sec) ----------------
	+TotEng = -3264.3850 KinEng = 621.3875 Temp = 287.9318
	+PotEng = -3885.7725 E_bond = 0.2857 E_angle = 3.1816
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8664
	+E_coul = 27128.0458 E_long = -31735.1521 Press = -288.5803
	+Volume = 11139.3826
	+SHAKE stats (type/ave/delta) on step 535000
	+ 2 0.957022 7.61916e-06
	+ 2 104.52 0.000808932
	+---------------- Step 535000 ----- CPU = 5137.4779 (sec) ----------------
	+TotEng = -3315.0353 KinEng = 641.9741 Temp = 297.4710
	+PotEng = -3957.0093 E_bond = 0.4205 E_angle = 1.7196
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4042
	+E_coul = 27071.8316 E_long = -31737.3853 Press = -752.4177
	+Volume = 10981.3564
	+SHAKE stats (type/ave/delta) on step 540000
	+ 2 0.956966 1.35687e-05
	+ 2 104.52 0.00122103
	+---------------- Step 540000 ----- CPU = 5184.3433 (sec) ----------------
	+TotEng = -3282.7617 KinEng = 648.4848 Temp = 300.4878
	+PotEng = -3931.2465 E_bond = 0.7607 E_angle = 0.8254
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0558
	+E_coul = 27025.3485 E_long = -31736.2369 Press = 756.0638
	+Volume = 11167.3623
	+SHAKE stats (type/ave/delta) on step 545000
	+ 2 0.956989 1.07362e-05
	+ 2 104.52 0.000809491
	+---------------- Step 545000 ----- CPU = 5232.3061 (sec) ----------------
	+TotEng = -3271.6181 KinEng = 677.1060 Temp = 313.7500
	+PotEng = -3948.7241 E_bond = 0.2094 E_angle = 1.2737
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.6301
	+E_coul = 27054.6852 E_long = -31737.5224 Press = 76.3684
	+Volume = 10972.5287
	+SHAKE stats (type/ave/delta) on step 550000
	+ 2 0.957064 7.45279e-06
	+ 2 104.52 0.000537593
	+---------------- Step 550000 ----- CPU = 5279.2731 (sec) ----------------
	+TotEng = -3303.0612 KinEng = 659.6100 Temp = 305.6429
	+PotEng = -3962.6712 E_bond = 0.1593 E_angle = 1.1800
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.0004
	+E_coul = 27020.7271 E_long = -31736.7381 Press = 58.1078
	+Volume = 10884.6243
	+SHAKE stats (type/ave/delta) on step 555000
	+ 2 0.95702 1.31433e-05
	+ 2 104.52 0.000835434
	+---------------- Step 555000 ----- CPU = 5326.7542 (sec) ----------------
	+TotEng = -3291.0264 KinEng = 654.2868 Temp = 303.1763
	+PotEng = -3945.3133 E_bond = 0.4425 E_angle = 0.6121
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.4245
	+E_coul = 27031.6705 E_long = -31736.4628 Press = -5.5604
	+Volume = 10999.6353
	+SHAKE stats (type/ave/delta) on step 560000
	+ 2 0.956993 6.54949e-06
	+ 2 104.52 0.000745404
	+---------------- Step 560000 ----- CPU = 5375.4073 (sec) ----------------
	+TotEng = -3265.6512 KinEng = 642.2693 Temp = 297.6078
	+PotEng = -3907.9205 E_bond = 0.4311 E_angle = 1.0226
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.5693
	+E_coul = 27151.8338 E_long = -31736.7774 Press = -621.0268
	+Volume = 10904.5766
	+SHAKE stats (type/ave/delta) on step 565000
	+ 2 0.956983 1.5896e-05
	+ 2 104.52 0.000975904
	+---------------- Step 565000 ----- CPU = 5424.1959 (sec) ----------------
	+TotEng = -3261.9352 KinEng = 652.9975 Temp = 302.5789
	+PotEng = -3914.9328 E_bond = 0.5013 E_angle = 1.0113
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.0568
	+E_coul = 27113.9436 E_long = -31736.4457 Press = -595.7914
	+Volume = 10934.2760
	+SHAKE stats (type/ave/delta) on step 570000
	+ 2 0.957002 5.52398e-06
	+ 2 104.52 0.000394741
	+---------------- Step 570000 ----- CPU = 5472.9402 (sec) ----------------
	+TotEng = -3293.0019 KinEng = 630.9970 Temp = 292.3846
	+PotEng = -3923.9989 E_bond = 0.2881 E_angle = 1.6189
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.6072
	+E_coul = 27098.7855 E_long = -31735.2985 Press = -703.0074
	+Volume = 11057.7729
	+SHAKE stats (type/ave/delta) on step 575000
	+ 2 0.956994 5.23565e-06
	+ 2 104.52 0.000403578
	+---------------- Step 575000 ----- CPU = 5520.3416 (sec) ----------------
	+TotEng = -3238.4544 KinEng = 645.8540 Temp = 299.2688
	+PotEng = -3884.3084 E_bond = 3.0361 E_angle = 1.5387
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3341
	+E_coul = 27121.2787 E_long = -31737.4961 Press = -486.1457
	+Volume = 11173.3613
	+SHAKE stats (type/ave/delta) on step 580000
	+ 2 0.957011 5.03439e-06
	+ 2 104.52 0.000404145
	+---------------- Step 580000 ----- CPU = 5568.9516 (sec) ----------------
	+TotEng = -3305.8920 KinEng = 632.6991 Temp = 293.1733
	+PotEng = -3938.5911 E_bond = 0.9338 E_angle = 1.8281
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.0542
	+E_coul = 27119.0939 E_long = -31739.5011 Press = -1031.8731
	+Volume = 10904.9162
	+SHAKE stats (type/ave/delta) on step 585000
	+ 2 0.957022 5.13613e-06
	+ 2 104.52 0.000597267
	+---------------- Step 585000 ----- CPU = 5616.0280 (sec) ----------------
	+TotEng = -3349.4541 KinEng = 640.9815 Temp = 297.0111
	+PotEng = -3990.4356 E_bond = 0.1689 E_angle = 1.6397
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.5718
	+E_coul = 26963.7885 E_long = -31736.6046 Press = 279.5246
	+Volume = 10997.4550
	+SHAKE stats (type/ave/delta) on step 590000
	+ 2 0.956999 5.12121e-06
	+ 2 104.52 0.000428482
	+---------------- Step 590000 ----- CPU = 5664.3035 (sec) ----------------
	+TotEng = -3304.1872 KinEng = 640.6962 Temp = 296.8789
	+PotEng = -3944.8835 E_bond = 0.6694 E_angle = 1.5188
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.7789
	+E_coul = 27023.9775 E_long = -31735.8280 Press = 729.6177
	+Volume = 10869.8402
	+SHAKE stats (type/ave/delta) on step 595000
	+ 2 0.95697 4.76793e-06
	+ 2 104.52 0.00042217
	+---------------- Step 595000 ----- CPU = 5711.9929 (sec) ----------------
	+TotEng = -3318.2179 KinEng = 659.9521 Temp = 305.8015
	+PotEng = -3978.1700 E_bond = 2.3420 E_angle = 4.3113
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2758
	+E_coul = 27020.0916 E_long = -31738.1906 Press = -733.9966
	+Volume = 10919.4034
	+SHAKE stats (type/ave/delta) on step 600000
	+ 2 0.956974 4.81476e-06
	+ 2 104.52 0.000388134
	+---------------- Step 600000 ----- CPU = 5760.5320 (sec) ----------------
	+TotEng = -3268.7744 KinEng = 623.1896 Temp = 288.7668
	+PotEng = -3891.9639 E_bond = 0.3876 E_angle = 0.4578
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.1592
	+E_coul = 27173.9682 E_long = -31738.9367 Press = -1013.3035
	+Volume = 10991.0692
	+SHAKE stats (type/ave/delta) on step 605000
	+ 2 0.957001 5.03021e-06
	+ 2 104.52 0.000602476
	+---------------- Step 605000 ----- CPU = 5809.2536 (sec) ----------------
	+TotEng = -3298.6954 KinEng = 647.7874 Temp = 300.1647
	+PotEng = -3946.4828 E_bond = 0.0425 E_angle = 1.6622
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3288
	+E_coul = 27058.3914 E_long = -31737.9076 Press = -312.8014
	+Volume = 10953.9862
	+SHAKE stats (type/ave/delta) on step 610000
	+ 2 0.957087 5.35441e-06
	+ 2 104.52 0.000446057
	+---------------- Step 610000 ----- CPU = 5858.8384 (sec) ----------------
	+TotEng = -3262.8429 KinEng = 635.5076 Temp = 294.4746
	+PotEng = -3898.3506 E_bond = 0.7113 E_angle = 1.8787
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.7674
	+E_coul = 27122.8533 E_long = -31733.5613 Press = -608.9595
	+Volume = 11147.1644
	+SHAKE stats (type/ave/delta) on step 615000
	+ 2 0.957015 8.5301e-06
	+ 2 104.52 0.000944159
	+---------------- Step 615000 ----- CPU = 5907.1401 (sec) ----------------
	+TotEng = -3313.0552 KinEng = 655.9955 Temp = 303.9681
	+PotEng = -3969.0507 E_bond = 0.7572 E_angle = 1.5288
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8674
	+E_coul = 27013.3718 E_long = -31738.5760 Press = 316.3048
	+Volume = 10829.0191
	+SHAKE stats (type/ave/delta) on step 620000
	+ 2 0.957011 5.68359e-06
	+ 2 104.52 0.000387917
	+---------------- Step 620000 ----- CPU = 5955.7176 (sec) ----------------
	+TotEng = -3317.7979 KinEng = 623.2702 Temp = 288.8042
	+PotEng = -3941.0681 E_bond = 0.0655 E_angle = 0.7292
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.2170
	+E_coul = 27116.9268 E_long = -31737.0066 Press = -1136.6353
	+Volume = 10941.0239
	+SHAKE stats (type/ave/delta) on step 625000
	+ 2 0.957084 1.01098e-05
	+ 2 104.52 0.000837614
	+---------------- Step 625000 ----- CPU = 6003.5517 (sec) ----------------
	+TotEng = -3242.1027 KinEng = 677.4362 Temp = 313.9030
	+PotEng = -3919.5388 E_bond = 0.3099 E_angle = 2.1646
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3097
	+E_coul = 27061.7245 E_long = -31734.0474 Press = 453.3772
	+Volume = 10921.7687
	+SHAKE stats (type/ave/delta) on step 630000
	+ 2 0.95697 7.08786e-06
	+ 2 104.52 0.000550137
	+---------------- Step 630000 ----- CPU = 6048.9977 (sec) ----------------
	+TotEng = -3301.7001 KinEng = 614.4080 Temp = 284.6977
	+PotEng = -3916.1081 E_bond = 0.3336 E_angle = 1.7334
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2708
	+E_coul = 27079.7654 E_long = -31738.2113 Press = -143.5267
	+Volume = 11119.5943
	+SHAKE stats (type/ave/delta) on step 635000
	+ 2 0.95704 4.81999e-06
	+ 2 104.52 0.00037957
	+---------------- Step 635000 ----- CPU = 6095.2725 (sec) ----------------
	+TotEng = -3283.1947 KinEng = 663.2851 Temp = 307.3458
	+PotEng = -3946.4797 E_bond = 0.0111 E_angle = 3.5488
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6411
	+E_coul = 27052.0780 E_long = -31735.7587 Press = -362.7774
	+Volume = 11123.9713
	+SHAKE stats (type/ave/delta) on step 640000
	+ 2 0.95697 4.69383e-06
	+ 2 104.52 0.000447864
	+---------------- Step 640000 ----- CPU = 6141.0714 (sec) ----------------
	+TotEng = -3229.7935 KinEng = 661.3159 Temp = 306.4334
	+PotEng = -3891.1094 E_bond = 0.3129 E_angle = 4.0022
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6875
	+E_coul = 27065.3360 E_long = -31734.4480 Press = 809.7617
	+Volume = 10990.2942
	+SHAKE stats (type/ave/delta) on step 645000
	+ 2 0.956976 6.49576e-06
	+ 2 104.52 0.000630388
	+---------------- Step 645000 ----- CPU = 6186.9790 (sec) ----------------
	+TotEng = -3313.9684 KinEng = 641.7348 Temp = 297.3601
	+PotEng = -3955.7032 E_bond = 0.4298 E_angle = 2.8922
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6185
	+E_coul = 27007.6948 E_long = -31736.3386 Press = 432.8490
	+Volume = 10841.1593
	+SHAKE stats (type/ave/delta) on step 650000
	+ 2 0.957029 4.8344e-06
	+ 2 104.52 0.000430669
	+---------------- Step 650000 ----- CPU = 6233.0802 (sec) ----------------
	+TotEng = -3208.0381 KinEng = 656.3444 Temp = 304.1298
	+PotEng = -3864.3825 E_bond = 0.1699 E_angle = 3.0744
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7112
	+E_coul = 27159.3435 E_long = -31738.6814 Press = -121.3845
	+Volume = 11204.4302
	+SHAKE stats (type/ave/delta) on step 655000
	+ 2 0.957023 7.01449e-06
	+ 2 104.52 0.000692141
	+---------------- Step 655000 ----- CPU = 6281.8413 (sec) ----------------
	+TotEng = -3286.9484 KinEng = 660.0441 Temp = 305.8441
	+PotEng = -3946.9925 E_bond = 0.4925 E_angle = 1.4769
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0937
	+E_coul = 27055.1500 E_long = -31737.2056 Press = -211.8370
	+Volume = 11049.7726
	+SHAKE stats (type/ave/delta) on step 660000
	+ 2 0.957018 7.42666e-06
	+ 2 104.52 0.0006365
	+---------------- Step 660000 ----- CPU = 6330.0046 (sec) ----------------
	+TotEng = -3272.8930 KinEng = 646.9505 Temp = 299.7769
	+PotEng = -3919.8435 E_bond = 0.2306 E_angle = 1.7247
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2327
	+E_coul = 27057.3037 E_long = -31734.3352 Press = 32.9459
	+Volume = 11184.5705
	+SHAKE stats (type/ave/delta) on step 665000
	+ 2 0.957074 6.76684e-06
	+ 2 104.52 0.000684115
	+---------------- Step 665000 ----- CPU = 6378.1533 (sec) ----------------
	+TotEng = -3284.9055 KinEng = 683.0558 Temp = 316.5070
	+PotEng = -3967.9613 E_bond = 0.5619 E_angle = 0.7440
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0797
	+E_coul = 27008.9252 E_long = -31734.2722 Press = 68.1396
	+Volume = 10930.8499
	+SHAKE stats (type/ave/delta) on step 670000
	+ 2 0.957016 1.64372e-05
	+ 2 104.52 0.00123774
	+---------------- Step 670000 ----- CPU = 6427.6088 (sec) ----------------
	+TotEng = -3264.3151 KinEng = 669.0073 Temp = 309.9974
	+PotEng = -3933.3225 E_bond = 2.1593 E_angle = 1.5556
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9152
	+E_coul = 27048.2578 E_long = -31736.2103 Press = -28.3427
	+Volume = 11105.5920
	+SHAKE stats (type/ave/delta) on step 675000
	+ 2 0.957017 6.58807e-06
	+ 2 104.52 0.000599524
	+---------------- Step 675000 ----- CPU = 6476.2651 (sec) ----------------
	+TotEng = -3346.3335 KinEng = 643.0427 Temp = 297.9662
	+PotEng = -3989.3762 E_bond = 0.4879 E_angle = 2.5155
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1286
	+E_coul = 26988.0596 E_long = -31740.5679 Press = 122.9091
	+Volume = 10976.3610
	+SHAKE stats (type/ave/delta) on step 680000
	+ 2 0.95701 7.03337e-06
	+ 2 104.52 0.000466886
	+---------------- Step 680000 ----- CPU = 6524.4854 (sec) ----------------
	+TotEng = -3276.5446 KinEng = 658.1143 Temp = 304.9499
	+PotEng = -3934.6589 E_bond = 1.2394 E_angle = 1.6440
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.1260
	+E_coul = 27119.2487 E_long = -31739.9170 Press = -1740.5122
	+Volume = 11271.9340
	+SHAKE stats (type/ave/delta) on step 685000
	+ 2 0.957025 1.17754e-05
	+ 2 104.52 0.00111883
	+---------------- Step 685000 ----- CPU = 6572.8343 (sec) ----------------
	+TotEng = -3276.4089 KinEng = 653.1273 Temp = 302.6391
	+PotEng = -3929.5362 E_bond = 0.2500 E_angle = 2.2196
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.5816
	+E_coul = 26997.6477 E_long = -31733.2351 Press = 1268.3477
	+Volume = 10896.9503
	+SHAKE stats (type/ave/delta) on step 690000
	+ 2 0.956987 1.0538e-05
	+ 2 104.52 0.000759119
	+---------------- Step 690000 ----- CPU = 6621.5912 (sec) ----------------
	+TotEng = -3283.7584 KinEng = 651.5480 Temp = 301.9073
	+PotEng = -3935.3064 E_bond = 1.0996 E_angle = 3.0684
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5772
	+E_coul = 27076.7360 E_long = -31737.7876 Press = -452.5598
	+Volume = 10912.7155
	+SHAKE stats (type/ave/delta) on step 695000
	+ 2 0.957013 4.97016e-06
	+ 2 104.52 0.000409833
	+---------------- Step 695000 ----- CPU = 6670.5460 (sec) ----------------
	+TotEng = -3354.2193 KinEng = 621.4752 Temp = 287.9725
	+PotEng = -3975.6946 E_bond = 0.4964 E_angle = 1.4535
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.8801
	+E_coul = 26989.7208 E_long = -31737.2454 Press = 319.2131
	+Volume = 10925.2025
	+SHAKE stats (type/ave/delta) on step 700000
	+ 2 0.957004 6.54071e-06
	+ 2 104.52 0.000696233
	+---------------- Step 700000 ----- CPU = 6720.7371 (sec) ----------------
	+TotEng = -3278.7998 KinEng = 667.0668 Temp = 309.0982
	+PotEng = -3945.8666 E_bond = 0.4429 E_angle = 1.5173
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2897
	+E_coul = 27029.9037 E_long = -31737.0203 Press = 164.9725
	+Volume = 11033.5266
	+SHAKE stats (type/ave/delta) on step 705000
	+ 2 0.956981 7.78993e-06
	+ 2 104.52 0.000582881
	+---------------- Step 705000 ----- CPU = 6770.3235 (sec) ----------------
	+TotEng = -3234.0752 KinEng = 668.3040 Temp = 309.6715
	+PotEng = -3902.3792 E_bond = 0.1158 E_angle = 2.8403
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 654.6531
	+E_coul = 27179.7770 E_long = -31739.7655 Press = -1190.2588
	+Volume = 10922.1230
	+SHAKE stats (type/ave/delta) on step 710000
	+ 2 0.957051 5.67787e-06
	+ 2 104.52 0.000380921
	+---------------- Step 710000 ----- CPU = 6819.3175 (sec) ----------------
	+TotEng = -3284.8609 KinEng = 637.2246 Temp = 295.2702
	+PotEng = -3922.0854 E_bond = 0.2248 E_angle = 1.5491
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2154
	+E_coul = 27069.0520 E_long = -31732.1268 Press = -49.2904
	+Volume = 10954.1536
	+SHAKE stats (type/ave/delta) on step 715000
	+ 2 0.956991 8.7121e-06
	+ 2 104.52 0.000679366
	+---------------- Step 715000 ----- CPU = 6867.7963 (sec) ----------------
	+TotEng = -3278.7391 KinEng = 619.8527 Temp = 287.2206
	+PotEng = -3898.5918 E_bond = 0.3434 E_angle = 2.7711
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2937
	+E_coul = 27068.0208 E_long = -31734.0207 Press = 554.1986
	+Volume = 11068.1725
	+SHAKE stats (type/ave/delta) on step 720000
	+ 2 0.956995 6.22077e-06
	+ 2 104.52 0.000747947
	+---------------- Step 720000 ----- CPU = 6916.2763 (sec) ----------------
	+TotEng = -3318.2098 KinEng = 659.0284 Temp = 305.3735
	+PotEng = -3977.2383 E_bond = 0.3714 E_angle = 0.4646
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0190
	+E_coul = 27000.8016 E_long = -31736.8949 Press = 616.1958
	+Volume = 10698.1853
	+SHAKE stats (type/ave/delta) on step 725000
	+ 2 0.957058 4.38174e-06
	+ 2 104.52 0.000386026
	+---------------- Step 725000 ----- CPU = 6964.0737 (sec) ----------------
	+TotEng = -3302.4961 KinEng = 665.1975 Temp = 308.2320
	+PotEng = -3967.6936 E_bond = 0.6776 E_angle = 1.3515
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6150
	+E_coul = 27012.7622 E_long = -31737.0999 Press = 307.2345
	+Volume = 10753.1960
	+SHAKE stats (type/ave/delta) on step 730000
	+ 2 0.956956 1.12332e-05
	+ 2 104.52 0.000924574
	+---------------- Step 730000 ----- CPU = 7013.1776 (sec) ----------------
	+TotEng = -3255.7802 KinEng = 638.4122 Temp = 295.8205
	+PotEng = -3894.1924 E_bond = 0.2766 E_angle = 2.2920
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3517
	+E_coul = 27115.7489 E_long = -31731.8615 Press = -432.5106
	+Volume = 11184.7166
	+SHAKE stats (type/ave/delta) on step 735000
	+ 2 0.956929 4.63001e-06
	+ 2 104.52 0.000393615
	+---------------- Step 735000 ----- CPU = 7060.6269 (sec) ----------------
	+TotEng = -3298.8252 KinEng = 643.4151 Temp = 298.1387
	+PotEng = -3942.2403 E_bond = 0.0699 E_angle = 2.0700
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.4597
	+E_coul = 27001.9739 E_long = -31737.8138 Press = 1297.7263
	+Volume = 10843.1396
	+SHAKE stats (type/ave/delta) on step 740000
	+ 2 0.957061 8.20049e-06
	+ 2 104.52 0.000806496
	+---------------- Step 740000 ----- CPU = 7108.2585 (sec) ----------------
	+TotEng = -3282.5632 KinEng = 664.8686 Temp = 308.0796
	+PotEng = -3947.4317 E_bond = 0.2096 E_angle = 2.2530
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6050
	+E_coul = 27016.5747 E_long = -31738.0740 Press = 607.2162
	+Volume = 10850.9363
	+SHAKE stats (type/ave/delta) on step 745000
	+ 2 0.956962 6.1008e-06
	+ 2 104.52 0.000494443
	+---------------- Step 745000 ----- CPU = 7155.6419 (sec) ----------------
	+TotEng = -3345.2979 KinEng = 631.8409 Temp = 292.7756
	+PotEng = -3977.1388 E_bond = 0.1403 E_angle = 2.0648
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.3539
	+E_coul = 26953.6182 E_long = -31737.3159 Press = 776.3186
	+Volume = 10848.0790
	+SHAKE stats (type/ave/delta) on step 750000
	+ 2 0.956965 5.29407e-06
	+ 2 104.52 0.000508209
	+---------------- Step 750000 ----- CPU = 7202.7702 (sec) ----------------
	+TotEng = -3246.1527 KinEng = 669.3388 Temp = 310.1510
	+PotEng = -3915.4916 E_bond = 0.7163 E_angle = 1.3550
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2558
	+E_coul = 27049.6663 E_long = -31736.4851 Press = 607.0295
	+Volume = 11037.1321
	+SHAKE stats (type/ave/delta) on step 755000
	+ 2 0.957003 6.45238e-06
	+ 2 104.52 0.000564112
	+---------------- Step 755000 ----- CPU = 7247.4407 (sec) ----------------
	+TotEng = -3298.5564 KinEng = 661.6989 Temp = 306.6109
	+PotEng = -3960.2553 E_bond = 0.1121 E_angle = 0.9835
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8604
	+E_coul = 27037.4775 E_long = -31739.6888 Press = -568.6065
	+Volume = 11338.3474
	+SHAKE stats (type/ave/delta) on step 760000
	+ 2 0.957021 7.46608e-06
	+ 2 104.52 0.0005403
	+---------------- Step 760000 ----- CPU = 7291.5192 (sec) ----------------
	+TotEng = -3389.3193 KinEng = 627.3220 Temp = 290.6817
	+PotEng = -4016.6414 E_bond = 0.6521 E_angle = 0.8405
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.3278
	+E_coul = 26938.7699 E_long = -31737.2316 Press = -42.2470
	+Volume = 10914.4897
	+SHAKE stats (type/ave/delta) on step 765000
	+ 2 0.957009 1.22038e-05
	+ 2 104.52 0.000807044
	+---------------- Step 765000 ----- CPU = 7335.9343 (sec) ----------------
	+TotEng = -3299.8923 KinEng = 665.0735 Temp = 308.1746
	+PotEng = -3964.9658 E_bond = 0.1512 E_angle = 1.0361
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1521
	+E_coul = 27039.4969 E_long = -31733.8021 Press = -792.9973
	+Volume = 11180.3737
	+SHAKE stats (type/ave/delta) on step 770000
	+ 2 0.957012 1.29767e-05
	+ 2 104.52 0.00128241
	+---------------- Step 770000 ----- CPU = 7380.7982 (sec) ----------------
	+TotEng = -3222.0114 KinEng = 679.8626 Temp = 315.0274
	+PotEng = -3901.8741 E_bond = 0.2421 E_angle = 2.0487
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3995
	+E_coul = 27085.5848 E_long = -31739.1491 Press = 575.8400
	+Volume = 10958.6563
	+SHAKE stats (type/ave/delta) on step 775000
	+ 2 0.956992 7.31938e-06
	+ 2 104.52 0.000680309
	+---------------- Step 775000 ----- CPU = 7427.0388 (sec) ----------------
	+TotEng = -3231.3661 KinEng = 662.2680 Temp = 306.8746
	+PotEng = -3893.6341 E_bond = 0.1925 E_angle = 0.8098
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.2409
	+E_coul = 27174.8379 E_long = -31739.7151 Press = -685.7856
	+Volume = 10853.4303
	+SHAKE stats (type/ave/delta) on step 780000
	+ 2 0.957035 7.48295e-06
	+ 2 104.52 0.000522718
	+---------------- Step 780000 ----- CPU = 7475.2456 (sec) ----------------
	+TotEng = -3270.6427 KinEng = 672.9702 Temp = 311.8336
	+PotEng = -3943.6129 E_bond = 0.2002 E_angle = 1.0429
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.1150
	+E_coul = 27024.4688 E_long = -31738.4399 Press = 973.3971
	+Volume = 10756.6906
	+SHAKE stats (type/ave/delta) on step 785000
	+ 2 0.957022 9.01205e-06
	+ 2 104.52 0.00113895
	+---------------- Step 785000 ----- CPU = 7522.2652 (sec) ----------------
	+TotEng = -3293.7534 KinEng = 657.6893 Temp = 304.7529
	+PotEng = -3951.4428 E_bond = 0.0899 E_angle = 0.5925
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.0464
	+E_coul = 27025.6881 E_long = -31739.8598 Press = 319.2660
	+Volume = 10880.3234
	+SHAKE stats (type/ave/delta) on step 790000
	+ 2 0.957017 5.4536e-06
	+ 2 104.52 0.000549055
	+---------------- Step 790000 ----- CPU = 7570.6107 (sec) ----------------
	+TotEng = -3316.8440 KinEng = 653.3073 Temp = 302.7225
	+PotEng = -3970.1513 E_bond = 0.4233 E_angle = 0.5807
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.8673
	+E_coul = 26961.6221 E_long = -31739.6446 Press = 1103.9927
	+Volume = 11065.1458
	+SHAKE stats (type/ave/delta) on step 795000
	+ 2 0.95699 6.12731e-06
	+ 2 104.52 0.000446813
	+---------------- Step 795000 ----- CPU = 7618.2911 (sec) ----------------
	+TotEng = -3335.8827 KinEng = 630.9388 Temp = 292.3576
	+PotEng = -3966.8215 E_bond = 0.2410 E_angle = 0.5411
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.7225
	+E_coul = 26978.9319 E_long = -31736.2579 Press = 634.6951
	+Volume = 11062.8731
	+SHAKE stats (type/ave/delta) on step 800000
	+ 2 0.956948 5.71733e-06
	+ 2 104.52 0.000421614
	+---------------- Step 800000 ----- CPU = 7666.8597 (sec) ----------------
	+TotEng = -3288.0924 KinEng = 655.9612 Temp = 303.9522
	+PotEng = -3944.0536 E_bond = 0.2339 E_angle = 0.8380
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.6094
	+E_coul = 27003.2957 E_long = -31737.0306 Press = 1046.2191
	+Volume = 10837.7725
	+SHAKE stats (type/ave/delta) on step 805000
	+ 2 0.957002 8.39664e-06
	+ 2 104.52 0.000920722
	+---------------- Step 805000 ----- CPU = 7715.7931 (sec) ----------------
	+TotEng = -3289.4018 KinEng = 683.6638 Temp = 316.7887
	+PotEng = -3973.0656 E_bond = 0.1014 E_angle = 1.0547
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5034
	+E_coul = 27029.0379 E_long = -31734.7630 Press = -105.6887
	+Volume = 10902.5571
	+SHAKE stats (type/ave/delta) on step 810000
	+ 2 0.956953 4.74593e-06
	+ 2 104.52 0.000434192
	+---------------- Step 810000 ----- CPU = 7764.1302 (sec) ----------------
	+TotEng = -3298.0238 KinEng = 673.5094 Temp = 312.0835
	+PotEng = -3971.5331 E_bond = 0.2881 E_angle = 1.3703
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.3261
	+E_coul = 27094.9642 E_long = -31739.4819 Press = -1307.9122
	+Volume = 10987.2298
	+SHAKE stats (type/ave/delta) on step 815000
	+ 2 0.95701 5.37456e-06
	+ 2 104.52 0.000522758
	+---------------- Step 815000 ----- CPU = 7812.3776 (sec) ----------------
	+TotEng = -3289.2990 KinEng = 620.4361 Temp = 287.4910
	+PotEng = -3909.7351 E_bond = 0.5028 E_angle = 1.1936
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1027
	+E_coul = 27124.3595 E_long = -31737.8937 Press = -688.9604
	+Volume = 11038.2239
	+SHAKE stats (type/ave/delta) on step 820000
	+ 2 0.957022 6.76624e-06
	+ 2 104.52 0.00057461
	+---------------- Step 820000 ----- CPU = 7860.4837 (sec) ----------------
	+TotEng = -3287.6336 KinEng = 639.0861 Temp = 296.1328
	+PotEng = -3926.7197 E_bond = 1.3591 E_angle = 0.7965
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6624
	+E_coul = 27036.1495 E_long = -31737.6872 Press = 269.0462
	+Volume = 11052.4172
	+SHAKE stats (type/ave/delta) on step 825000
	+ 2 0.957011 6.90808e-06
	+ 2 104.52 0.000496759
	+---------------- Step 825000 ----- CPU = 7908.5296 (sec) ----------------
	+TotEng = -3258.9597 KinEng = 649.6553 Temp = 301.0302
	+PotEng = -3908.6150 E_bond = 0.6629 E_angle = 0.6272
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0352
	+E_coul = 27089.5015 E_long = -31737.4417 Press = 169.6306
	+Volume = 10872.1833
	+SHAKE stats (type/ave/delta) on step 830000
	+ 2 0.957028 4.87126e-06
	+ 2 104.52 0.000441742
	+---------------- Step 830000 ----- CPU = 7956.7150 (sec) ----------------
	+TotEng = -3290.8151 KinEng = 621.5900 Temp = 288.0256
	+PotEng = -3912.4051 E_bond = 0.3467 E_angle = 0.8072
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3415
	+E_coul = 27078.7293 E_long = -31736.6298 Press = 459.6902
	+Volume = 10967.5523
	+SHAKE stats (type/ave/delta) on step 835000
	+ 2 0.956977 1.26311e-05
	+ 2 104.52 0.000883175
	+---------------- Step 835000 ----- CPU = 8005.7722 (sec) ----------------
	+TotEng = -3332.7526 KinEng = 652.2819 Temp = 302.2473
	+PotEng = -3985.0344 E_bond = 0.1658 E_angle = 0.5421
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.0087
	+E_coul = 27054.4982 E_long = -31739.2492 Press = -1285.0776
	+Volume = 11018.8637
	+SHAKE stats (type/ave/delta) on step 840000
	+ 2 0.956994 5.22784e-06
	+ 2 104.52 0.000370858
	+---------------- Step 840000 ----- CPU = 8053.8988 (sec) ----------------
	+TotEng = -3278.6601 KinEng = 647.4805 Temp = 300.0225
	+PotEng = -3926.1405 E_bond = 0.2156 E_angle = 0.8002
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.2883
	+E_coul = 27079.6451 E_long = -31734.0896 Press = -360.3805
	+Volume = 10978.8331
	+SHAKE stats (type/ave/delta) on step 845000
	+ 2 0.956997 6.30681e-06
	+ 2 104.52 0.000545786
	+---------------- Step 845000 ----- CPU = 8100.8338 (sec) ----------------
	+TotEng = -3242.3804 KinEng = 708.8975 Temp = 328.4812
	+PotEng = -3951.2779 E_bond = 0.2110 E_angle = 0.7096
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3072
	+E_coul = 27052.9153 E_long = -31738.4209 Press = -142.7411
	+Volume = 11081.6934
	+SHAKE stats (type/ave/delta) on step 850000
	+ 2 0.95697 4.35509e-06
	+ 2 104.52 0.000538615
	+---------------- Step 850000 ----- CPU = 8148.0251 (sec) ----------------
	+TotEng = -3250.9384 KinEng = 620.8572 Temp = 287.6861
	+PotEng = -3871.7955 E_bond = 0.3059 E_angle = 2.3119
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.9315
	+E_coul = 27178.5000 E_long = -31735.8447 Press = -423.6776
	+Volume = 10810.5041
	+SHAKE stats (type/ave/delta) on step 855000
	+ 2 0.956988 6.30951e-06
	+ 2 104.52 0.000661022
	+---------------- Step 855000 ----- CPU = 8196.1650 (sec) ----------------
	+TotEng = -3281.4086 KinEng = 664.1028 Temp = 307.7248
	+PotEng = -3945.5114 E_bond = 0.2750 E_angle = 1.3779
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.5011
	+E_coul = 27112.2831 E_long = -31736.9485 Press = -1009.5251
	+Volume = 10874.5272
	+SHAKE stats (type/ave/delta) on step 860000
	+ 2 0.957029 2.05088e-05
	+ 2 104.52 0.00112731
	+---------------- Step 860000 ----- CPU = 8243.7795 (sec) ----------------
	+TotEng = -3279.7819 KinEng = 659.4686 Temp = 305.5774
	+PotEng = -3939.2505 E_bond = 0.1591 E_angle = 1.2732
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6092
	+E_coul = 27082.1299 E_long = -31737.4219 Press = -470.2161
	+Volume = 10946.2074
	+SHAKE stats (type/ave/delta) on step 865000
	+ 2 0.956998 1.01752e-05
	+ 2 104.52 0.0008607
	+---------------- Step 865000 ----- CPU = 8292.6407 (sec) ----------------
	+TotEng = -3279.8083 KinEng = 615.0923 Temp = 285.0148
	+PotEng = -3894.9007 E_bond = 0.1769 E_angle = 0.6190
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7236
	+E_coul = 27135.8778 E_long = -31738.2980 Press = -75.9088
	+Volume = 10975.8212
	+SHAKE stats (type/ave/delta) on step 870000
	+ 2 0.956998 5.32187e-06
	+ 2 104.52 0.000408217
	+---------------- Step 870000 ----- CPU = 8340.2672 (sec) ----------------
	+TotEng = -3225.8720 KinEng = 649.6523 Temp = 301.0289
	+PotEng = -3875.5244 E_bond = 0.0977 E_angle = 1.6390
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.0172
	+E_coul = 27115.7434 E_long = -31732.0217 Press = 322.4748
	+Volume = 11117.3362
	+SHAKE stats (type/ave/delta) on step 875000
	+ 2 0.957013 6.18423e-06
	+ 2 104.52 0.000604736
	+---------------- Step 875000 ----- CPU = 8389.2952 (sec) ----------------
	+TotEng = -3364.1534 KinEng = 624.7111 Temp = 289.4719
	+PotEng = -3988.8646 E_bond = 0.4681 E_angle = 2.7576
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9771
	+E_coul = 27046.9913 E_long = -31737.0587 Press = -1141.1950
	+Volume = 10897.3756
	+SHAKE stats (type/ave/delta) on step 880000
	+ 2 0.956991 6.46663e-06
	+ 2 104.52 0.000537245
	+---------------- Step 880000 ----- CPU = 8433.6033 (sec) ----------------
	+TotEng = -3301.9155 KinEng = 636.6695 Temp = 295.0130
	+PotEng = -3938.5850 E_bond = 0.5516 E_angle = 2.4561
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9515
	+E_coul = 27022.9606 E_long = -31737.5048 Press = 636.4447
	+Volume = 11010.0508
	+SHAKE stats (type/ave/delta) on step 885000
	+ 2 0.957048 5.0664e-06
	+ 2 104.52 0.000428807
	+---------------- Step 885000 ----- CPU = 8479.3511 (sec) ----------------
	+TotEng = -3251.8333 KinEng = 678.9430 Temp = 314.6012
	+PotEng = -3930.7763 E_bond = 0.7314 E_angle = 1.0092
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9125
	+E_coul = 27083.0720 E_long = -31739.5013 Press = -210.9877
	+Volume = 11092.4612
	+SHAKE stats (type/ave/delta) on step 890000
	+ 2 0.956967 1.22363e-05
	+ 2 104.52 0.000838771
	+---------------- Step 890000 ----- CPU = 8524.4487 (sec) ----------------
	+TotEng = -3290.1131 KinEng = 627.2330 Temp = 290.6404
	+PotEng = -3917.3461 E_bond = 0.0559 E_angle = 2.6369
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.0026
	+E_coul = 27140.4880 E_long = -31740.5295 Press = -1111.5112
	+Volume = 11196.1123
	+SHAKE stats (type/ave/delta) on step 895000
	+ 2 0.956926 4.38118e-06
	+ 2 104.52 0.000410918
	+---------------- Step 895000 ----- CPU = 8569.8437 (sec) ----------------
	+TotEng = -3295.6085 KinEng = 642.8138 Temp = 297.8601
	+PotEng = -3938.4222 E_bond = 0.0972 E_angle = 2.8671
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.5394
	+E_coul = 27116.9160 E_long = -31739.8420 Press = -1185.8053
	+Volume = 11066.2420
	+SHAKE stats (type/ave/delta) on step 900000
	+ 2 0.956949 1.02306e-05
	+ 2 104.52 0.000949209
	+---------------- Step 900000 ----- CPU = 8615.0221 (sec) ----------------
	+TotEng = -3228.6359 KinEng = 670.7519 Temp = 310.8057
	+PotEng = -3899.3878 E_bond = 0.2759 E_angle = 1.5286
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4499
	+E_coul = 27098.6645 E_long = -31736.3067 Press = 170.5608
	+Volume = 11074.7271
	+SHAKE stats (type/ave/delta) on step 905000
	+ 2 0.957014 6.34117e-06
	+ 2 104.52 0.000553058
	+---------------- Step 905000 ----- CPU = 8661.7247 (sec) ----------------
	+TotEng = -3301.5421 KinEng = 630.0059 Temp = 291.9253
	+PotEng = -3931.5480 E_bond = 0.1271 E_angle = 4.0464
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6757
	+E_coul = 27062.6875 E_long = -31735.0848 Press = -564.2244
	+Volume = 11361.0173
	+SHAKE stats (type/ave/delta) on step 910000
	+ 2 0.957042 7.97296e-06
	+ 2 104.52 0.00071478
	+---------------- Step 910000 ----- CPU = 8709.1497 (sec) ----------------
	+TotEng = -3265.0280 KinEng = 631.7340 Temp = 292.7261
	+PotEng = -3896.7620 E_bond = 0.8414 E_angle = 3.3266
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.5817
	+E_coul = 27150.5458 E_long = -31734.0575 Press = -1078.1372
	+Volume = 11238.7339
	+SHAKE stats (type/ave/delta) on step 915000
	+ 2 0.957008 6.0638e-06
	+ 2 104.52 0.000394848
	+---------------- Step 915000 ----- CPU = 8756.4371 (sec) ----------------
	+TotEng = -3276.9166 KinEng = 607.0642 Temp = 281.2948
	+PotEng = -3883.9808 E_bond = 0.2513 E_angle = 3.2107
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6895
	+E_coul = 27077.1661 E_long = -31736.2984 Press = 811.6050
	+Volume = 11105.9063
	+SHAKE stats (type/ave/delta) on step 920000
	+ 2 0.957014 1.1886e-05
	+ 2 104.52 0.000941672
	+---------------- Step 920000 ----- CPU = 8803.7372 (sec) ----------------
	+TotEng = -3245.9640 KinEng = 690.6232 Temp = 320.0135
	+PotEng = -3936.5872 E_bond = 0.1883 E_angle = 5.1704
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.8823
	+E_coul = 27024.7593 E_long = -31738.5875 Press = 950.1347
	+Volume = 10882.9322
	+SHAKE stats (type/ave/delta) on step 925000
	+ 2 0.957008 1.39777e-05
	+ 2 104.52 0.00114558
	+---------------- Step 925000 ----- CPU = 8851.0983 (sec) ----------------
	+TotEng = -3346.7007 KinEng = 660.1737 Temp = 305.9041
	+PotEng = -4006.8744 E_bond = 0.1173 E_angle = 4.3787
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9049
	+E_coul = 26987.3012 E_long = -31737.5765 Press = -501.2684
	+Volume = 11047.5761
	+SHAKE stats (type/ave/delta) on step 930000
	+ 2 0.956989 7.90586e-06
	+ 2 104.52 0.000633133
	+---------------- Step 930000 ----- CPU = 8898.8654 (sec) ----------------
	+TotEng = -3274.8723 KinEng = 673.6975 Temp = 312.1706
	+PotEng = -3948.5698 E_bond = 1.4125 E_angle = 2.0896
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5839
	+E_coul = 27060.4495 E_long = -31737.1053 Press = -701.0177
	+Volume = 10995.5894
	+SHAKE stats (type/ave/delta) on step 935000
	+ 2 0.956974 7.35623e-06
	+ 2 104.52 0.000777435
	+---------------- Step 935000 ----- CPU = 8946.9548 (sec) ----------------
	+TotEng = -3286.7676 KinEng = 670.0813 Temp = 310.4950
	+PotEng = -3956.8489 E_bond = 1.4445 E_angle = 1.9651
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3329
	+E_coul = 27001.4800 E_long = -31739.0714 Press = 923.0676
	+Volume = 10704.0916
	+SHAKE stats (type/ave/delta) on step 940000
	+ 2 0.957005 6.15451e-06
	+ 2 104.52 0.000481817
	+---------------- Step 940000 ----- CPU = 8994.3801 (sec) ----------------
	+TotEng = -3304.1516 KinEng = 650.5215 Temp = 301.4316
	+PotEng = -3954.6732 E_bond = 0.2180 E_angle = 2.9361
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.8690
	+E_coul = 26959.4166 E_long = -31739.1129 Press = 1408.8192
	+Volume = 10962.3428
	+SHAKE stats (type/ave/delta) on step 945000
	+ 2 0.957005 1.45713e-05
	+ 2 104.52 0.00110087
	+---------------- Step 945000 ----- CPU = 9041.2766 (sec) ----------------
	+TotEng = -3355.5277 KinEng = 629.3404 Temp = 291.6169
	+PotEng = -3984.8681 E_bond = 0.4209 E_angle = 1.1919
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3721
	+E_coul = 26966.0345 E_long = -31734.8875 Press = 337.5400
	+Volume = 11165.5566
	+SHAKE stats (type/ave/delta) on step 950000
	+ 2 0.956961 7.69135e-06
	+ 2 104.52 0.000459828
	+---------------- Step 950000 ----- CPU = 9089.5810 (sec) ----------------
	+TotEng = -3315.5906 KinEng = 626.3280 Temp = 290.2211
	+PotEng = -3941.9186 E_bond = 0.5921 E_angle = 2.1574
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.8417
	+E_coul = 27006.1741 E_long = -31737.6840 Press = 865.6212
	+Volume = 11020.0388
	+SHAKE stats (type/ave/delta) on step 955000
	+ 2 0.956951 4.93746e-06
	+ 2 104.52 0.000464613
	+---------------- Step 955000 ----- CPU = 9137.1026 (sec) ----------------
	+TotEng = -3282.4133 KinEng = 643.7491 Temp = 298.2935
	+PotEng = -3926.1624 E_bond = 0.6634 E_angle = 2.3659
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3983
	+E_coul = 27078.9389 E_long = -31735.5289 Press = -292.7918
	+Volume = 11034.7604
	+SHAKE stats (type/ave/delta) on step 960000
	+ 2 0.957019 8.23547e-06
	+ 2 104.52 0.000722152
	+---------------- Step 960000 ----- CPU = 9184.6370 (sec) ----------------
	+TotEng = -3329.9437 KinEng = 647.3315 Temp = 299.9535
	+PotEng = -3977.2752 E_bond = 0.1044 E_angle = 1.3292
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.1131
	+E_coul = 27003.7346 E_long = -31736.5565 Press = 205.0574
	+Volume = 10943.5162
	+SHAKE stats (type/ave/delta) on step 965000
	+ 2 0.957035 7.69438e-06
	+ 2 104.52 0.000546706
	+---------------- Step 965000 ----- CPU = 9232.9525 (sec) ----------------
	+TotEng = -3297.9522 KinEng = 648.6054 Temp = 300.5437
	+PotEng = -3946.5576 E_bond = 0.4078 E_angle = 1.0027
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9000
	+E_coul = 27042.6133 E_long = -31737.4813 Press = 95.4753
	+Volume = 11047.1650
	+SHAKE stats (type/ave/delta) on step 970000
	+ 2 0.957028 4.71097e-06
	+ 2 104.52 0.000411909
	+---------------- Step 970000 ----- CPU = 9281.0199 (sec) ----------------
	+TotEng = -3292.7731 KinEng = 654.2089 Temp = 303.1402
	+PotEng = -3946.9820 E_bond = 0.6395 E_angle = 0.8750
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8809
	+E_coul = 27060.4364 E_long = -31736.8138 Press = -420.5273
	+Volume = 11139.2020
	+SHAKE stats (type/ave/delta) on step 975000
	+ 2 0.95694 5.95219e-06
	+ 2 104.52 0.000641663
	+---------------- Step 975000 ----- CPU = 9328.6800 (sec) ----------------
	+TotEng = -3303.2285 KinEng = 651.6130 Temp = 301.9374
	+PotEng = -3954.8415 E_bond = 0.3041 E_angle = 2.1972
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.5360
	+E_coul = 27083.9275 E_long = -31735.8063 Press = -1073.2402
	+Volume = 11032.2037
	+SHAKE stats (type/ave/delta) on step 980000
	+ 2 0.957021 7.49724e-06
	+ 2 104.52 0.000559835
	+---------------- Step 980000 ----- CPU = 9377.1014 (sec) ----------------
	+TotEng = -3321.1447 KinEng = 637.4992 Temp = 295.3975
	+PotEng = -3958.6438 E_bond = 1.7288 E_angle = 1.6331
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0251
	+E_coul = 27022.8347 E_long = -31737.8654 Press = 128.6937
	+Volume = 10860.4600
	+SHAKE stats (type/ave/delta) on step 985000
	+ 2 0.957057 9.07812e-06
	+ 2 104.52 0.00055691
	+---------------- Step 985000 ----- CPU = 9425.0169 (sec) ----------------
	+TotEng = -3313.6900 KinEng = 647.6935 Temp = 300.1212
	+PotEng = -3961.3834 E_bond = 0.5087 E_angle = 5.1097
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.1039
	+E_coul = 26969.2267 E_long = -31735.3325 Press = 953.4608
	+Volume = 11017.0461
	+SHAKE stats (type/ave/delta) on step 990000
	+ 2 0.956972 6.21376e-06
	+ 2 104.52 0.00043264
	+---------------- Step 990000 ----- CPU = 9472.4713 (sec) ----------------
	+TotEng = -3336.8315 KinEng = 652.0223 Temp = 302.1270
	+PotEng = -3988.8537 E_bond = 1.3202 E_angle = 2.1224
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.3711
	+E_coul = 27026.6294 E_long = -31737.2968 Press = -1065.7016
	+Volume = 11105.3010
	+SHAKE stats (type/ave/delta) on step 995000
	+ 2 0.956948 8.57563e-06
	+ 2 104.52 0.000830853
	+---------------- Step 995000 ----- CPU = 9520.6648 (sec) ----------------
	+TotEng = -3275.1751 KinEng = 663.3221 Temp = 307.3630
	+PotEng = -3938.4973 E_bond = 0.4061 E_angle = 1.8870
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6376
	+E_coul = 27037.8928 E_long = -31736.3208 Press = 528.9071
	+Volume = 11045.4295
	+SHAKE stats (type/ave/delta) on step 1000000
	+ 2 0.957007 5.54954e-06
	+ 2 104.52 0.000463788
	+---------------- Step 1000000 ----- CPU = 9568.7392 (sec) ----------------
	+TotEng = -3260.7980 KinEng = 660.8686 Temp = 306.2261
	+PotEng = -3921.6666 E_bond = 0.7413 E_angle = 2.8457
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7691
	+E_coul = 27062.1731 E_long = -31737.1958 Press = 251.8723
	+Volume = 11125.5138
	+SHAKE stats (type/ave/delta) on step 1005000
	+ 2 0.957004 4.73359e-06
	+ 2 104.52 0.000360476
	+---------------- Step 1005000 ----- CPU = 9614.5107 (sec) ----------------
	+TotEng = -3243.0693 KinEng = 625.0862 Temp = 289.6457
	+PotEng = -3868.1555 E_bond = 0.0565 E_angle = 1.2994
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 663.4016
	+E_coul = 27203.3106 E_long = -31736.2236 Press = -575.5099
	+Volume = 10774.4674
	+SHAKE stats (type/ave/delta) on step 1010000
	+ 2 0.956957 5.82599e-06
	+ 2 104.52 0.000529176
	+---------------- Step 1010000 ----- CPU = 9660.6586 (sec) ----------------
	+TotEng = -3303.8282 KinEng = 635.5026 Temp = 294.4723
	+PotEng = -3939.3308 E_bond = 0.5630 E_angle = 2.6849
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7526
	+E_coul = 27077.2639 E_long = -31734.5953 Press = -390.3934
	+Volume = 10714.3806
	+SHAKE stats (type/ave/delta) on step 1015000
	+ 2 0.956966 7.35555e-06
	+ 2 104.52 0.000565215
	+---------------- Step 1015000 ----- CPU = 9705.9291 (sec) ----------------
	+TotEng = -3317.8611 KinEng = 633.5311 Temp = 293.5588
	+PotEng = -3951.3922 E_bond = 0.3868 E_angle = 1.0219
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6930
	+E_coul = 27025.9256 E_long = -31737.4195 Press = 293.6837
	+Volume = 10985.1789
	+SHAKE stats (type/ave/delta) on step 1020000
	+ 2 0.956998 6.03469e-06
	+ 2 104.52 0.000440294
	+---------------- Step 1020000 ----- CPU = 9751.4912 (sec) ----------------
	+TotEng = -3306.4136 KinEng = 630.1834 Temp = 292.0075
	+PotEng = -3936.5970 E_bond = 0.0503 E_angle = 1.2261
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1130
	+E_coul = 27063.0032 E_long = -31738.9896 Press = -20.9973
	+Volume = 10946.5756
	+SHAKE stats (type/ave/delta) on step 1025000
	+ 2 0.957008 6.28887e-06
	+ 2 104.52 0.000448234
	+---------------- Step 1025000 ----- CPU = 9797.3972 (sec) ----------------
	+TotEng = -3317.8121 KinEng = 643.2409 Temp = 298.0580
	+PotEng = -3961.0529 E_bond = 0.3067 E_angle = 1.5793
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6787
	+E_coul = 27020.7396 E_long = -31739.3572 Press = 273.0853
	+Volume = 10859.5508
	+SHAKE stats (type/ave/delta) on step 1030000
	+ 2 0.956999 5.88788e-06
	+ 2 104.52 0.000411443
	+---------------- Step 1030000 ----- CPU = 9845.5538 (sec) ----------------
	+TotEng = -3297.3530 KinEng = 671.1996 Temp = 311.0132
	+PotEng = -3968.5526 E_bond = 0.0871 E_angle = 1.1335
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5228
	+E_coul = 27009.7133 E_long = -31735.0092 Press = -150.5074
	+Volume = 11066.4467
	+SHAKE stats (type/ave/delta) on step 1035000
	+ 2 0.956977 6.29483e-06
	+ 2 104.52 0.000444923
	+---------------- Step 1035000 ----- CPU = 9893.5984 (sec) ----------------
	+TotEng = -3240.9994 KinEng = 656.5957 Temp = 304.2462
	+PotEng = -3897.5951 E_bond = 0.5996 E_angle = 2.7297
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5337
	+E_coul = 27132.1087 E_long = -31737.5668 Press = -750.2327
	+Volume = 11126.1710
	+SHAKE stats (type/ave/delta) on step 1040000
	+ 2 0.957027 4.81972e-06
	+ 2 104.52 0.000449818
	+---------------- Step 1040000 ----- CPU = 9941.1010 (sec) ----------------
	+TotEng = -3376.0888 KinEng = 612.4407 Temp = 283.7861
	+PotEng = -3988.5295 E_bond = 1.2543 E_angle = 0.6201
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6453
	+E_coul = 27014.0042 E_long = -31736.0534 Press = -440.8660
	+Volume = 11051.6949
	+SHAKE stats (type/ave/delta) on step 1045000
	+ 2 0.957051 5.8631e-06
	+ 2 104.52 0.000576858
	+---------------- Step 1045000 ----- CPU = 9988.8730 (sec) ----------------
	+TotEng = -3281.4002 KinEng = 643.6426 Temp = 298.2441
	+PotEng = -3925.0428 E_bond = 1.0501 E_angle = 1.2498
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5716
	+E_coul = 27069.5368 E_long = -31738.4511 Press = 1108.4422
	+Volume = 10423.1733
	+SHAKE stats (type/ave/delta) on step 1050000
	+ 2 0.956952 7.27422e-06
	+ 2 104.52 0.000761965
	+---------------- Step 1050000 ----- CPU = 10036.6576 (sec) ----------------
	+TotEng = -3332.5758 KinEng = 620.9359 Temp = 287.7225
	+PotEng = -3953.5117 E_bond = 0.0852 E_angle = 1.0609
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8356
	+E_coul = 27009.8686 E_long = -31738.3620 Press = 303.3586
	+Volume = 11089.0695
	+SHAKE stats (type/ave/delta) on step 1055000
	+ 2 0.956978 6.97073e-06
	+ 2 104.52 0.000441225
	+---------------- Step 1055000 ----- CPU = 10084.1742 (sec) ----------------
	+TotEng = -3329.2569 KinEng = 617.1730 Temp = 285.9789
	+PotEng = -3946.4299 E_bond = 0.7545 E_angle = 1.1746
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2637
	+E_coul = 27064.4115 E_long = -31737.0342 Press = -746.4444
	+Volume = 11114.0076
	+SHAKE stats (type/ave/delta) on step 1060000
	+ 2 0.956963 5.90448e-06
	+ 2 104.52 0.000474112
	+---------------- Step 1060000 ----- CPU = 10132.1678 (sec) ----------------
	+TotEng = -3345.9111 KinEng = 615.3875 Temp = 285.1516
	+PotEng = -3961.2986 E_bond = 0.0904 E_angle = 3.1551
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0075
	+E_coul = 27044.4020 E_long = -31735.9536 Press = -365.7406
	+Volume = 11048.8572
	+SHAKE stats (type/ave/delta) on step 1065000
	+ 2 0.957043 4.20583e-06
	+ 2 104.52 0.000352844
	+---------------- Step 1065000 ----- CPU = 10179.5133 (sec) ----------------
	+TotEng = -3338.2577 KinEng = 650.2476 Temp = 301.3047
	+PotEng = -3988.5053 E_bond = 0.0224 E_angle = 1.0498
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3158
	+E_coul = 26996.8571 E_long = -31740.7503 Press = -131.6806
	+Volume = 10954.6196
	+SHAKE stats (type/ave/delta) on step 1070000
	+ 2 0.956947 6.88386e-06
	+ 2 104.52 0.000577091
	+---------------- Step 1070000 ----- CPU = 10226.9750 (sec) ----------------
	+TotEng = -3257.1235 KinEng = 651.6390 Temp = 301.9494
	+PotEng = -3908.7625 E_bond = 0.1084 E_angle = 0.9417
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.0123
	+E_coul = 27039.1266 E_long = -31737.9515 Press = 1618.6696
	+Volume = 10764.3831
	+SHAKE stats (type/ave/delta) on step 1075000
	+ 2 0.956971 6.61255e-06
	+ 2 104.52 0.000528014
	+---------------- Step 1075000 ----- CPU = 10275.8490 (sec) ----------------
	+TotEng = -3296.3894 KinEng = 641.0371 Temp = 297.0368
	+PotEng = -3937.4265 E_bond = 0.0580 E_angle = 1.1351
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4357
	+E_coul = 27018.5074 E_long = -31738.5627 Press = 724.7464
	+Volume = 10940.4914
	+SHAKE stats (type/ave/delta) on step 1080000
	+ 2 0.95699 4.58095e-06
	+ 2 104.52 0.000377079
	+---------------- Step 1080000 ----- CPU = 10324.3897 (sec) ----------------
	+TotEng = -3313.3171 KinEng = 639.7605 Temp = 296.4453
	+PotEng = -3953.0776 E_bond = 0.1398 E_angle = 0.6872
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.0694
	+E_coul = 27072.4691 E_long = -31737.4431 Press = -485.4223
	+Volume = 10811.2744
	+SHAKE stats (type/ave/delta) on step 1085000
	+ 2 0.956923 9.00398e-06
	+ 2 104.52 0.00064614
	+---------------- Step 1085000 ----- CPU = 10371.5994 (sec) ----------------
	+TotEng = -3325.6186 KinEng = 659.9495 Temp = 305.8003
	+PotEng = -3985.5682 E_bond = 0.1702 E_angle = 0.8871
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9558
	+E_coul = 27014.1732 E_long = -31735.7543 Press = -344.7086
	+Volume = 10942.8020
	+SHAKE stats (type/ave/delta) on step 1090000
	+ 2 0.957015 9.99831e-06
	+ 2 104.52 0.00079144
	+---------------- Step 1090000 ----- CPU = 10419.6107 (sec) ----------------
	+TotEng = -3293.4204 KinEng = 712.7014 Temp = 330.2439
	+PotEng = -4006.1219 E_bond = 0.0289 E_angle = 0.8442
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.5316
	+E_coul = 26924.4471 E_long = -31738.9738 Press = 1186.8393
	+Volume = 10760.8345
	+SHAKE stats (type/ave/delta) on step 1095000
	+ 2 0.956978 6.74712e-06
	+ 2 104.52 0.000531637
	+---------------- Step 1095000 ----- CPU = 10467.9442 (sec) ----------------
	+TotEng = -3353.1958 KinEng = 613.4443 Temp = 284.2512
	+PotEng = -3966.6401 E_bond = 0.0620 E_angle = 0.8679
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.0717
	+E_coul = 27013.6170 E_long = -31736.2587 Press = -354.0235
	+Volume = 11084.4205
	+SHAKE stats (type/ave/delta) on step 1100000
	+ 2 0.956982 6.26517e-06
	+ 2 104.52 0.000503431
	+---------------- Step 1100000 ----- CPU = 10515.8775 (sec) ----------------
	+TotEng = -3290.7944 KinEng = 677.5468 Temp = 313.9543
	+PotEng = -3968.3412 E_bond = 0.4137 E_angle = 1.1928
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4886
	+E_coul = 27009.7574 E_long = -31735.1937 Press = 286.0593
	+Volume = 10924.9932
	+SHAKE stats (type/ave/delta) on step 1105000
	+ 2 0.957064 4.79551e-06
	+ 2 104.52 0.000412537
	+---------------- Step 1105000 ----- CPU = 10564.0001 (sec) ----------------
	+TotEng = -3290.1376 KinEng = 670.5896 Temp = 310.7305
	+PotEng = -3960.7271 E_bond = 1.4677 E_angle = 1.5821
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.8887
	+E_coul = 26964.6738 E_long = -31735.3395 Press = 692.6804
	+Volume = 11138.4748
	+SHAKE stats (type/ave/delta) on step 1110000
	+ 2 0.957019 1.21862e-05
	+ 2 104.52 0.00102545
	+---------------- Step 1110000 ----- CPU = 10612.3414 (sec) ----------------
	+TotEng = -3369.3774 KinEng = 614.8917 Temp = 284.9219
	+PotEng = -3984.2692 E_bond = 0.9587 E_angle = 0.9663
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7326
	+E_coul = 26997.4324 E_long = -31738.3591 Press = -80.2546
	+Volume = 10987.2551
	+SHAKE stats (type/ave/delta) on step 1115000
	+ 2 0.956964 1.0029e-05
	+ 2 104.52 0.000771968
	+---------------- Step 1115000 ----- CPU = 10659.9224 (sec) ----------------
	+TotEng = -3304.1488 KinEng = 659.5147 Temp = 305.5988
	+PotEng = -3963.6635 E_bond = 1.3091 E_angle = 0.7090
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7818
	+E_coul = 27021.2259 E_long = -31737.6892 Press = -92.8557
	+Volume = 10885.9751
	+SHAKE stats (type/ave/delta) on step 1120000
	+ 2 0.957023 5.53463e-06
	+ 2 104.52 0.00057012
	+---------------- Step 1120000 ----- CPU = 10708.3116 (sec) ----------------
	+TotEng = -3205.2032 KinEng = 669.2322 Temp = 310.1016
	+PotEng = -3874.4354 E_bond = 0.7045 E_angle = 1.1997
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0303
	+E_coul = 27144.9222 E_long = -31738.2921 Press = 92.8454
	+Volume = 10938.8927
	+SHAKE stats (type/ave/delta) on step 1125000
	+ 2 0.956965 1.70423e-05
	+ 2 104.52 0.00179462
	+---------------- Step 1125000 ----- CPU = 10757.4762 (sec) ----------------
	+TotEng = -3295.5939 KinEng = 663.4558 Temp = 307.4250
	+PotEng = -3959.0497 E_bond = 0.1856 E_angle = 1.7459
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.1305
	+E_coul = 26985.0835 E_long = -31736.1954 Press = 1006.8189
	+Volume = 10788.3673
	+SHAKE stats (type/ave/delta) on step 1130000
	+ 2 0.957066 8.64929e-06
	+ 2 104.52 0.000927621
	+---------------- Step 1130000 ----- CPU = 10802.7976 (sec) ----------------
	+TotEng = -3260.9998 KinEng = 659.4808 Temp = 305.5831
	+PotEng = -3920.4805 E_bond = 0.2281 E_angle = 1.7902
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4240
	+E_coul = 27071.3276 E_long = -31737.2505 Press = 71.7907
	+Volume = 11074.0732
	+SHAKE stats (type/ave/delta) on step 1135000
	+ 2 0.956973 5.57882e-06
	+ 2 104.52 0.000439029
	+---------------- Step 1135000 ----- CPU = 10848.0522 (sec) ----------------
	+TotEng = -3334.8045 KinEng = 630.0071 Temp = 291.9259
	+PotEng = -3964.8116 E_bond = 0.4897 E_angle = 1.9452
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.9613
	+E_coul = 26983.0572 E_long = -31738.2650 Press = 477.6673
	+Volume = 11153.7641
	+SHAKE stats (type/ave/delta) on step 1140000
	+ 2 0.957009 5.40343e-06
	+ 2 104.52 0.000550244
	+---------------- Step 1140000 ----- CPU = 10892.4347 (sec) ----------------
	+TotEng = -3278.3689 KinEng = 658.9557 Temp = 305.3397
	+PotEng = -3937.3246 E_bond = 3.2725 E_angle = 0.7026
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0811
	+E_coul = 27049.8080 E_long = -31734.1887 Press = 531.4710
	+Volume = 10958.3611
	+SHAKE stats (type/ave/delta) on step 1145000
	+ 2 0.956954 5.20026e-06
	+ 2 104.52 0.000435727
	+---------------- Step 1145000 ----- CPU = 10936.2983 (sec) ----------------
	+TotEng = -3300.1152 KinEng = 666.2990 Temp = 308.7424
	+PotEng = -3966.4142 E_bond = 1.1731 E_angle = 1.2889
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4693
	+E_coul = 27026.2908 E_long = -31739.6363 Press = 41.7390
	+Volume = 11074.6134
	+SHAKE stats (type/ave/delta) on step 1150000
	+ 2 0.957002 4.17316e-06
	+ 2 104.52 0.000383266
	+---------------- Step 1150000 ----- CPU = 10980.2921 (sec) ----------------
	+TotEng = -3291.8984 KinEng = 657.1379 Temp = 304.4975
	+PotEng = -3949.0364 E_bond = 0.1914 E_angle = 1.3986
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2811
	+E_coul = 27065.3570 E_long = -31737.2644 Press = -667.5708
	+Volume = 11135.8485
	+SHAKE stats (type/ave/delta) on step 1155000
	+ 2 0.95699 5.93228e-06
	+ 2 104.52 0.000430523
	+---------------- Step 1155000 ----- CPU = 11028.1067 (sec) ----------------
	+TotEng = -3280.6413 KinEng = 647.6729 Temp = 300.1117
	+PotEng = -3928.3142 E_bond = 0.3868 E_angle = 4.3604
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1423
	+E_coul = 27084.5841 E_long = -31737.7878 Press = -246.4226
	+Volume = 10868.5446
	+SHAKE stats (type/ave/delta) on step 1160000
	+ 2 0.957016 6.03668e-06
	+ 2 104.52 0.000542696
	+---------------- Step 1160000 ----- CPU = 11075.0386 (sec) ----------------
	+TotEng = -3249.9650 KinEng = 657.5601 Temp = 304.6931
	+PotEng = -3907.5250 E_bond = 0.1089 E_angle = 1.1880
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.8865
	+E_coul = 27096.1758 E_long = -31737.8841 Press = 151.1466
	+Volume = 11004.2712
	+SHAKE stats (type/ave/delta) on step 1165000
	+ 2 0.956963 6.60872e-06
	+ 2 104.52 0.000451014
	+---------------- Step 1165000 ----- CPU = 11123.4147 (sec) ----------------
	+TotEng = -3272.0921 KinEng = 654.6281 Temp = 303.3345
	+PotEng = -3926.7201 E_bond = 0.9843 E_angle = 4.0243
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4613
	+E_coul = 27109.8255 E_long = -31738.0156 Press = -653.4151
	+Volume = 10932.6713
	+SHAKE stats (type/ave/delta) on step 1170000
	+ 2 0.956986 5.80098e-06
	+ 2 104.52 0.000405004
	+---------------- Step 1170000 ----- CPU = 11172.1001 (sec) ----------------
	+TotEng = -3274.4197 KinEng = 663.9226 Temp = 307.6413
	+PotEng = -3938.3423 E_bond = 0.2220 E_angle = 1.3248
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.8312
	+E_coul = 27107.5080 E_long = -31737.2282 Press = -955.2742
	+Volume = 11085.6621
	+SHAKE stats (type/ave/delta) on step 1175000
	+ 2 0.956982 1.01851e-05
	+ 2 104.52 0.000682708
	+---------------- Step 1175000 ----- CPU = 11220.3306 (sec) ----------------
	+TotEng = -3345.8520 KinEng = 654.4669 Temp = 303.2598
	+PotEng = -4000.3190 E_bond = 0.0864 E_angle = 2.0804
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.2086
	+E_coul = 27021.8144 E_long = -31740.5088 Press = -1003.0814
	+Volume = 10979.4045
	+SHAKE stats (type/ave/delta) on step 1180000
	+ 2 0.95694 5.48094e-06
	+ 2 104.52 0.000569811
	+---------------- Step 1180000 ----- CPU = 11268.6472 (sec) ----------------
	+TotEng = -3309.7615 KinEng = 651.0513 Temp = 301.6771
	+PotEng = -3960.8127 E_bond = 0.4957 E_angle = 0.8207
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.2445
	+E_coul = 27064.8381 E_long = -31738.2117 Press = -470.7921
	+Volume = 10989.5921
	+SHAKE stats (type/ave/delta) on step 1185000
	+ 2 0.956941 6.88083e-06
	+ 2 104.52 0.00043724
	+---------------- Step 1185000 ----- CPU = 11317.1239 (sec) ----------------
	+TotEng = -3307.1944 KinEng = 634.0869 Temp = 293.8163
	+PotEng = -3941.2813 E_bond = 0.0365 E_angle = 2.0891
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.2499
	+E_coul = 27089.1205 E_long = -31739.7772 Press = -899.3758
	+Volume = 11157.8954
	+SHAKE stats (type/ave/delta) on step 1190000
	+ 2 0.957002 9.49271e-06
	+ 2 104.52 0.000891995
	+---------------- Step 1190000 ----- CPU = 11365.2930 (sec) ----------------
	+TotEng = -3276.1521 KinEng = 652.9417 Temp = 302.5530
	+PotEng = -3929.0938 E_bond = 0.8785 E_angle = 2.7897
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.7540
	+E_coul = 27002.5092 E_long = -31737.0252 Press = 1640.7134
	+Volume = 10729.1626
	+SHAKE stats (type/ave/delta) on step 1195000
	+ 2 0.956995 1.29384e-05
	+ 2 104.52 0.00066118
	+---------------- Step 1195000 ----- CPU = 11414.1602 (sec) ----------------
	+TotEng = -3319.8349 KinEng = 631.8329 Temp = 292.7719
	+PotEng = -3951.6678 E_bond = 0.1952 E_angle = 1.7831
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.1070
	+E_coul = 27082.4010 E_long = -31739.1541 Press = -599.7330
	+Volume = 10820.6752
	+SHAKE stats (type/ave/delta) on step 1200000
	+ 2 0.957011 5.48293e-06
	+ 2 104.52 0.000559379
	+---------------- Step 1200000 ----- CPU = 11462.9940 (sec) ----------------
	+TotEng = -3246.8387 KinEng = 664.0449 Temp = 307.6979
	+PotEng = -3910.8836 E_bond = 0.8862 E_angle = 2.4013
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.5724
	+E_coul = 27138.8269 E_long = -31735.5705 Press = -855.2404
	+Volume = 10886.5672
	+SHAKE stats (type/ave/delta) on step 1205000
	+ 2 0.957018 9.45038e-06
	+ 2 104.52 0.00056812
	+---------------- Step 1205000 ----- CPU = 11511.6988 (sec) ----------------
	+TotEng = -3313.2037 KinEng = 637.1189 Temp = 295.2213
	+PotEng = -3950.3226 E_bond = 0.4638 E_angle = 5.1559
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2628
	+E_coul = 27008.0541 E_long = -31737.2592 Press = 344.8128
	+Volume = 11208.5607
	+SHAKE stats (type/ave/delta) on step 1210000
	+ 2 0.957018 5.34461e-06
	+ 2 104.52 0.000654333
	+---------------- Step 1210000 ----- CPU = 11559.6628 (sec) ----------------
	+TotEng = -3339.6906 KinEng = 627.4790 Temp = 290.7544
	+PotEng = -3967.1696 E_bond = 0.5405 E_angle = 2.9424
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.5438
	+E_coul = 27041.0136 E_long = -31737.2099 Press = -297.9416
	+Volume = 11059.2455
	+SHAKE stats (type/ave/delta) on step 1215000
	+ 2 0.957 6.08372e-06
	+ 2 104.52 0.000506682
	+---------------- Step 1215000 ----- CPU = 11608.4263 (sec) ----------------
	+TotEng = -3286.6485 KinEng = 627.2035 Temp = 290.6268
	+PotEng = -3913.8520 E_bond = 0.1675 E_angle = 3.3737
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1498
	+E_coul = 27090.2508 E_long = -31735.7937 Press = -96.9829
	+Volume = 10997.8293
	+SHAKE stats (type/ave/delta) on step 1220000
	+ 2 0.957009 1.7927e-05
	+ 2 104.52 0.00199647
	+---------------- Step 1220000 ----- CPU = 11656.2236 (sec) ----------------
	+TotEng = -3289.6663 KinEng = 651.4207 Temp = 301.8483
	+PotEng = -3941.0870 E_bond = 0.0787 E_angle = 6.7381
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.3181
	+E_coul = 27078.6698 E_long = -31736.8918 Press = -273.6904
	+Volume = 10868.1573
	+SHAKE stats (type/ave/delta) on step 1225000
	+ 2 0.957063 1.13324e-05
	+ 2 104.52 0.00108244
	+---------------- Step 1225000 ----- CPU = 11705.2640 (sec) ----------------
	+TotEng = -3261.6443 KinEng = 644.3122 Temp = 298.5544
	+PotEng = -3905.9565 E_bond = 0.0861 E_angle = 0.5460
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7028
	+E_coul = 27111.3896 E_long = -31735.6811 Press = -299.2590
	+Volume = 11099.2593
	+SHAKE stats (type/ave/delta) on step 1230000
	+ 2 0.957054 1.08964e-05
	+ 2 104.52 0.000617789
	+---------------- Step 1230000 ----- CPU = 11753.9289 (sec) ----------------
	+TotEng = -3286.7602 KinEng = 656.8165 Temp = 304.3485
	+PotEng = -3943.5768 E_bond = 0.0244 E_angle = 4.8563
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1138
	+E_coul = 27025.1764 E_long = -31733.7478 Press = 331.2460
	+Volume = 11024.1902
	+SHAKE stats (type/ave/delta) on step 1235000
	+ 2 0.957032 1.09662e-05
	+ 2 104.52 0.000802951
	+---------------- Step 1235000 ----- CPU = 11802.7817 (sec) ----------------
	+TotEng = -3317.5221 KinEng = 653.6539 Temp = 302.8831
	+PotEng = -3971.1760 E_bond = 0.4405 E_angle = 2.0427
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.7388
	+E_coul = 26985.6598 E_long = -31738.0580 Press = 422.5987
	+Volume = 11031.7368
	+SHAKE stats (type/ave/delta) on step 1240000
	+ 2 0.95697 8.02493e-06
	+ 2 104.52 0.00060389
	+---------------- Step 1240000 ----- CPU = 11849.9601 (sec) ----------------
	+TotEng = -3228.7634 KinEng = 658.4874 Temp = 305.1228
	+PotEng = -3887.2508 E_bond = 1.1175 E_angle = 1.8414
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1121
	+E_coul = 27125.1810 E_long = -31734.5027 Press = 141.4787
	+Volume = 11052.8826
	+SHAKE stats (type/ave/delta) on step 1245000
	+ 2 0.957058 1.01788e-05
	+ 2 104.52 0.000835979
	+---------------- Step 1245000 ----- CPU = 11897.9598 (sec) ----------------
	+TotEng = -3239.9122 KinEng = 656.9254 Temp = 304.3990
	+PotEng = -3896.8377 E_bond = 1.3735 E_angle = 1.5269
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.1801
	+E_coul = 27127.8592 E_long = -31735.7772 Press = -511.3658
	+Volume = 11136.8428
	+SHAKE stats (type/ave/delta) on step 1250000
	+ 2 0.956988 5.79261e-06
	+ 2 104.52 0.000518531
	+---------------- Step 1250000 ----- CPU = 11946.2625 (sec) ----------------
	+TotEng = -3287.1074 KinEng = 653.4080 Temp = 302.7691
	+PotEng = -3940.5153 E_bond = 0.3738 E_angle = 0.9564
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.0668
	+E_coul = 27073.9979 E_long = -31734.9103 Press = -32.9644
	+Volume = 10803.7804
	+SHAKE stats (type/ave/delta) on step 1255000
	+ 2 0.95705 5.59268e-06
	+ 2 104.52 0.000466059
	+---------------- Step 1255000 ----- CPU = 11991.6842 (sec) ----------------
	+TotEng = -3283.6270 KinEng = 656.3436 Temp = 304.1294
	+PotEng = -3939.9705 E_bond = 0.5153 E_angle = 2.1156
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2654
	+E_coul = 27033.5291 E_long = -31739.3959 Press = 313.3581
	+Volume = 10927.2470
	+SHAKE stats (type/ave/delta) on step 1260000
	+ 2 0.956963 6.06932e-06
	+ 2 104.52 0.00057979
	+---------------- Step 1260000 ----- CPU = 12036.7766 (sec) ----------------
	+TotEng = -3287.0916 KinEng = 649.2294 Temp = 300.8329
	+PotEng = -3936.3210 E_bond = 0.8098 E_angle = 1.3682
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.0445
	+E_coul = 27090.5679 E_long = -31737.1114 Press = -487.0132
	+Volume = 10982.1288
	+SHAKE stats (type/ave/delta) on step 1265000
	+ 2 0.957027 1.46188e-05
	+ 2 104.52 0.00179072
	+---------------- Step 1265000 ----- CPU = 12083.0808 (sec) ----------------
	+TotEng = -3300.4602 KinEng = 662.3333 Temp = 306.9048
	+PotEng = -3962.7935 E_bond = 0.0462 E_angle = 1.5924
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9218
	+E_coul = 27032.4045 E_long = -31736.7585 Press = -128.5400
	+Volume = 10933.2709
	+SHAKE stats (type/ave/delta) on step 1270000
	+ 2 0.957026 5.40867e-06
	+ 2 104.52 0.000436782
	+---------------- Step 1270000 ----- CPU = 12128.3354 (sec) ----------------
	+TotEng = -3255.9934 KinEng = 645.6657 Temp = 299.1816
	+PotEng = -3901.6591 E_bond = 0.0826 E_angle = 1.1587
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8011
	+E_coul = 27078.9933 E_long = -31734.6948 Press = 616.7928
	+Volume = 10902.2295
	+SHAKE stats (type/ave/delta) on step 1275000
	+ 2 0.95703 9.83282e-06
	+ 2 104.52 0.000909242
	+---------------- Step 1275000 ----- CPU = 12174.6969 (sec) ----------------
	+TotEng = -3286.4893 KinEng = 625.6483 Temp = 289.9062
	+PotEng = -3912.1376 E_bond = 0.3598 E_angle = 0.9581
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.6829
	+E_coul = 27080.2738 E_long = -31735.4123 Press = -296.1808
	+Volume = 11232.0891
	+SHAKE stats (type/ave/delta) on step 1280000
	+ 2 0.957007 6.8669e-06
	+ 2 104.52 0.00054498
	+---------------- Step 1280000 ----- CPU = 12222.6418 (sec) ----------------
	+TotEng = -3186.7817 KinEng = 673.6082 Temp = 312.1293
	+PotEng = -3860.3900 E_bond = 0.1518 E_angle = 0.8917
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2528
	+E_coul = 27165.6153 E_long = -31736.3015 Press = 103.9252
	+Volume = 11057.1374
	+SHAKE stats (type/ave/delta) on step 1285000
	+ 2 0.957024 7.01771e-06
	+ 2 104.52 0.000412726
	+---------------- Step 1285000 ----- CPU = 12270.1361 (sec) ----------------
	+TotEng = -3295.6868 KinEng = 649.2271 Temp = 300.8318
	+PotEng = -3944.9139 E_bond = 0.5022 E_angle = 0.6982
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9881
	+E_coul = 27059.5065 E_long = -31739.6088 Press = 397.3496
	+Volume = 10724.9517
	+SHAKE stats (type/ave/delta) on step 1290000
	+ 2 0.957013 1.16119e-05
	+ 2 104.52 0.000653249
	+---------------- Step 1290000 ----- CPU = 12317.4759 (sec) ----------------
	+TotEng = -3261.1579 KinEng = 684.7024 Temp = 317.2700
	+PotEng = -3945.8603 E_bond = 0.2932 E_angle = 1.6049
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3414
	+E_coul = 27010.8780 E_long = -31735.9777 Press = 785.9173
	+Volume = 10942.7850
	+SHAKE stats (type/ave/delta) on step 1295000
	+ 2 0.956995 9.92786e-06
	+ 2 104.52 0.00082956
	+---------------- Step 1295000 ----- CPU = 12366.0179 (sec) ----------------
	+TotEng = -3301.5213 KinEng = 635.6052 Temp = 294.5198
	+PotEng = -3937.1265 E_bond = 0.2825 E_angle = 1.1781
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8307
	+E_coul = 27030.4522 E_long = -31736.8700 Press = 678.8833
	+Volume = 10943.2692
	+SHAKE stats (type/ave/delta) on step 1300000
	+ 2 0.956973 4.6874e-06
	+ 2 104.52 0.000436941
	+---------------- Step 1300000 ----- CPU = 12412.9328 (sec) ----------------
	+TotEng = -3312.1278 KinEng = 636.3948 Temp = 294.8857
	+PotEng = -3948.5226 E_bond = 0.3675 E_angle = 1.0764
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.9142
	+E_coul = 27062.9031 E_long = -31733.7837 Press = -411.1210
	+Volume = 11117.9012
	+SHAKE stats (type/ave/delta) on step 1305000
	+ 2 0.956991 4.92693e-06
	+ 2 104.52 0.000348076
	+---------------- Step 1305000 ----- CPU = 12459.2676 (sec) ----------------
	+TotEng = -3203.6965 KinEng = 664.9648 Temp = 308.1242
	+PotEng = -3868.6613 E_bond = 0.0981 E_angle = 3.0435
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8332
	+E_coul = 27116.6250 E_long = -31735.2611 Press = 944.9614
	+Volume = 10939.3429
	+SHAKE stats (type/ave/delta) on step 1310000
	+ 2 0.956953 6.42255e-06
	+ 2 104.52 0.000533813
	+---------------- Step 1310000 ----- CPU = 12507.8334 (sec) ----------------
	+TotEng = -3304.5931 KinEng = 633.1924 Temp = 293.4018
	+PotEng = -3937.7854 E_bond = 0.1435 E_angle = 1.6302
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8819
	+E_coul = 27114.5940 E_long = -31738.0350 Press = -1067.7026
	+Volume = 10938.2340
	+SHAKE stats (type/ave/delta) on step 1315000
	+ 2 0.956971 6.79866e-06
	+ 2 104.52 0.000572809
	+---------------- Step 1315000 ----- CPU = 12556.3779 (sec) ----------------
	+TotEng = -3304.0968 KinEng = 638.4136 Temp = 295.8212
	+PotEng = -3942.5104 E_bond = 0.3159 E_angle = 2.0314
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.2343
	+E_coul = 27067.5424 E_long = -31738.6343 Press = -70.0525
	+Volume = 10725.1472
	+SHAKE stats (type/ave/delta) on step 1320000
	+ 2 0.957051 4.69868e-06
	+ 2 104.52 0.000373764
	+---------------- Step 1320000 ----- CPU = 12604.2274 (sec) ----------------
	+TotEng = -3233.7934 KinEng = 666.5595 Temp = 308.8631
	+PotEng = -3900.3529 E_bond = 0.1270 E_angle = 1.6654
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7367
	+E_coul = 27088.4849 E_long = -31733.3669 Press = 581.7822
	+Volume = 10880.1362
	+SHAKE stats (type/ave/delta) on step 1325000
	+ 2 0.956938 5.92419e-06
	+ 2 104.52 0.000416431
	+---------------- Step 1325000 ----- CPU = 12651.7056 (sec) ----------------
	+TotEng = -3290.8275 KinEng = 661.3857 Temp = 306.4657
	+PotEng = -3952.2133 E_bond = 0.0714 E_angle = 2.5742
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3277
	+E_coul = 27049.1480 E_long = -31735.3345 Press = -507.0047
	+Volume = 11141.2945
	+SHAKE stats (type/ave/delta) on step 1330000
	+ 2 0.957057 7.78262e-06
	+ 2 104.52 0.00069289
	+---------------- Step 1330000 ----- CPU = 12699.9192 (sec) ----------------
	+TotEng = -3290.8977 KinEng = 650.0659 Temp = 301.2205
	+PotEng = -3940.9637 E_bond = 0.4070 E_angle = 1.2804
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6176
	+E_coul = 27063.5953 E_long = -31739.8640 Press = -122.5377
	+Volume = 11148.0452
	+SHAKE stats (type/ave/delta) on step 1335000
	+ 2 0.956978 5.74875e-06
	+ 2 104.52 0.00054468
	+---------------- Step 1335000 ----- CPU = 12748.2232 (sec) ----------------
	+TotEng = -3299.6396 KinEng = 622.6136 Temp = 288.4999
	+PotEng = -3922.2532 E_bond = 1.9563 E_angle = 0.9005
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7451
	+E_coul = 27093.3741 E_long = -31739.2291 Press = -459.5349
	+Volume = 11263.4825
	+SHAKE stats (type/ave/delta) on step 1340000
	+ 2 0.957025 8.93664e-06
	+ 2 104.52 0.000726453
	+---------------- Step 1340000 ----- CPU = 12796.8419 (sec) ----------------
	+TotEng = -3250.4197 KinEng = 688.3515 Temp = 318.9609
	+PotEng = -3938.7712 E_bond = 0.4072 E_angle = 2.5800
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.9783
	+E_coul = 27108.7110 E_long = -31738.4477 Press = -1363.7471
	+Volume = 11256.3313
	+SHAKE stats (type/ave/delta) on step 1345000
	+ 2 0.957012 6.19211e-06
	+ 2 104.52 0.000440176
	+---------------- Step 1345000 ----- CPU = 12845.2727 (sec) ----------------
	+TotEng = -3332.4424 KinEng = 652.6190 Temp = 302.4035
	+PotEng = -3985.0615 E_bond = 0.4603 E_angle = 2.0298
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8998
	+E_coul = 26981.8181 E_long = -31736.2693 Press = 402.7150
	+Volume = 10722.9487
	+SHAKE stats (type/ave/delta) on step 1350000
	+ 2 0.957001 5.8236e-06
	+ 2 104.52 0.000570457
	+---------------- Step 1350000 ----- CPU = 12893.0763 (sec) ----------------
	+TotEng = -3368.3559 KinEng = 654.5327 Temp = 303.2903
	+PotEng = -4022.8886 E_bond = 0.1210 E_angle = 0.7363
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.6452
	+E_coul = 26932.6940 E_long = -31739.0851 Press = 401.5467
	+Volume = 10814.6954
	+SHAKE stats (type/ave/delta) on step 1355000
	+ 2 0.956981 5.96231e-06
	+ 2 104.52 0.000477959
	+---------------- Step 1355000 ----- CPU = 12941.7398 (sec) ----------------
	+TotEng = -3318.4703 KinEng = 641.1855 Temp = 297.1056
	+PotEng = -3959.6559 E_bond = 0.2376 E_angle = 1.4398
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6849
	+E_coul = 27046.9763 E_long = -31739.9945 Press = -70.6587
	+Volume = 10840.4073
	+SHAKE stats (type/ave/delta) on step 1360000
	+ 2 0.957014 4.88977e-06
	+ 2 104.52 0.000490157
	+---------------- Step 1360000 ----- CPU = 12988.9575 (sec) ----------------
	+TotEng = -3349.3212 KinEng = 653.6632 Temp = 302.8874
	+PotEng = -4002.9844 E_bond = 0.1249 E_angle = 1.0150
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.1816
	+E_coul = 27018.1020 E_long = -31735.4078 Press = -1124.7608
	+Volume = 11000.7866
	+SHAKE stats (type/ave/delta) on step 1365000
	+ 2 0.95697 7.64255e-06
	+ 2 104.52 0.000478675
	+---------------- Step 1365000 ----- CPU = 13036.8774 (sec) ----------------
	+TotEng = -3307.1284 KinEng = 620.5934 Temp = 287.5638
	+PotEng = -3927.7218 E_bond = 0.4276 E_angle = 0.5276
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3289
	+E_coul = 27083.7648 E_long = -31734.7707 Press = -17.4480
	+Volume = 10929.4034
	+SHAKE stats (type/ave/delta) on step 1370000
	+ 2 0.957042 5.41851e-06
	+ 2 104.52 0.000533204
	+---------------- Step 1370000 ----- CPU = 13083.8729 (sec) ----------------
	+TotEng = -3309.4477 KinEng = 658.7214 Temp = 305.2312
	+PotEng = -3968.1691 E_bond = 0.3233 E_angle = 1.8518
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.1102
	+E_coul = 26975.3479 E_long = -31738.8024 Press = 848.6397
	+Volume = 11032.9057
	+SHAKE stats (type/ave/delta) on step 1375000
	+ 2 0.956989 7.11901e-06
	+ 2 104.52 0.000499433
	+---------------- Step 1375000 ----- CPU = 13132.1405 (sec) ----------------
	+TotEng = -3344.4045 KinEng = 632.2360 Temp = 292.9587
	+PotEng = -3976.6406 E_bond = 0.2109 E_angle = 1.2120
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6334
	+E_coul = 27019.9048 E_long = -31738.6016 Press = -82.3428
	+Volume = 10846.9960
	+SHAKE stats (type/ave/delta) on step 1380000
	+ 2 0.956968 4.38697e-06
	+ 2 104.52 0.000458355
	+---------------- Step 1380000 ----- CPU = 13178.5940 (sec) ----------------
	+TotEng = -3296.4793 KinEng = 657.6559 Temp = 304.7375
	+PotEng = -3954.1352 E_bond = 0.1577 E_angle = 1.3685
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9400
	+E_coul = 26984.6966 E_long = -31738.2980 Press = 953.6416
	+Volume = 11018.1428
	+SHAKE stats (type/ave/delta) on step 1385000
	+ 2 0.957003 9.66672e-06
	+ 2 104.52 0.000478762
	+---------------- Step 1385000 ----- CPU = 13223.9906 (sec) ----------------
	+TotEng = -3218.5456 KinEng = 656.9172 Temp = 304.3952
	+PotEng = -3875.4629 E_bond = 0.1572 E_angle = 1.1254
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2636
	+E_coul = 27168.5572 E_long = -31735.5662 Press = -96.4439
	+Volume = 10812.3981
	+SHAKE stats (type/ave/delta) on step 1390000
	+ 2 0.957002 5.43526e-06
	+ 2 104.52 0.000390601
	+---------------- Step 1390000 ----- CPU = 13269.6185 (sec) ----------------
	+TotEng = -3313.1534 KinEng = 633.5667 Temp = 293.5753
	+PotEng = -3946.7201 E_bond = 0.1850 E_angle = 0.5479
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9859
	+E_coul = 27061.1065 E_long = -31737.5454 Press = -633.9647
	+Volume = 11205.8296
	+SHAKE stats (type/ave/delta) on step 1395000
	+ 2 0.957025 7.50791e-06
	+ 2 104.52 0.000713995
	+---------------- Step 1395000 ----- CPU = 13315.0864 (sec) ----------------
	+TotEng = -3311.3395 KinEng = 634.6066 Temp = 294.0571
	+PotEng = -3945.9461 E_bond = 0.1681 E_angle = 0.5869
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5119
	+E_coul = 27024.4968 E_long = -31735.7096 Press = 258.4176
	+Volume = 11045.7264
	+SHAKE stats (type/ave/delta) on step 1400000
	+ 2 0.957018 9.77279e-06
	+ 2 104.52 0.000636464
	+---------------- Step 1400000 ----- CPU = 13359.8771 (sec) ----------------
	+TotEng = -3302.7137 KinEng = 667.4411 Temp = 309.2716
	+PotEng = -3970.1549 E_bond = 0.2731 E_angle = 0.8342
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.6410
	+E_coul = 27006.0100 E_long = -31736.9131 Press = 80.7653
	+Volume = 11041.9762
	+SHAKE stats (type/ave/delta) on step 1405000
	+ 2 0.957005 4.85648e-06
	+ 2 104.52 0.000418995
	+---------------- Step 1405000 ----- CPU = 13407.3845 (sec) ----------------
	+TotEng = -3292.1924 KinEng = 661.0606 Temp = 306.3151
	+PotEng = -3953.2530 E_bond = 0.1968 E_angle = 0.6300
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6002
	+E_coul = 27064.6739 E_long = -31737.3539 Press = -682.4913
	+Volume = 11281.7489
	+SHAKE stats (type/ave/delta) on step 1410000
	+ 2 0.956992 1.14012e-05
	+ 2 104.52 0.000740056
	+---------------- Step 1410000 ----- CPU = 13455.8322 (sec) ----------------
	+TotEng = -3233.2021 KinEng = 658.4274 Temp = 305.0949
	+PotEng = -3891.6294 E_bond = 0.8599 E_angle = 1.1473
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 651.6595
	+E_coul = 27191.9812 E_long = -31737.2773 Press = -1061.4164
	+Volume = 11039.2891
	+SHAKE stats (type/ave/delta) on step 1415000
	+ 2 0.957047 5.36912e-06
	+ 2 104.52 0.000483205
	+---------------- Step 1415000 ----- CPU = 13503.9258 (sec) ----------------
	+TotEng = -3313.6756 KinEng = 650.3953 Temp = 301.3731
	+PotEng = -3964.0709 E_bond = 0.3633 E_angle = 0.8596
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.6524
	+E_coul = 27045.3041 E_long = -31739.2503 Press = -331.8779
	+Volume = 11030.3637
	+SHAKE stats (type/ave/delta) on step 1420000
	+ 2 0.957015 5.63142e-06
	+ 2 104.52 0.000473091
	+---------------- Step 1420000 ----- CPU = 13551.8235 (sec) ----------------
	+TotEng = -3326.6484 KinEng = 636.0661 Temp = 294.7334
	+PotEng = -3962.7144 E_bond = 0.2477 E_angle = 0.3668
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.4679
	+E_coul = 26964.1630 E_long = -31735.9598 Press = 1066.6678
	+Volume = 10908.9714
	+SHAKE stats (type/ave/delta) on step 1425000
	+ 2 0.957003 9.15187e-06
	+ 2 104.52 0.000690114
	+---------------- Step 1425000 ----- CPU = 13600.0057 (sec) ----------------
	+TotEng = -3303.6217 KinEng = 623.1803 Temp = 288.7625
	+PotEng = -3926.8020 E_bond = 0.0742 E_angle = 0.9278
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8917
	+E_coul = 27048.6325 E_long = -31735.3281 Press = 361.0007
	+Volume = 11009.6731
	+SHAKE stats (type/ave/delta) on step 1430000
	+ 2 0.956994 1.66992e-05
	+ 2 104.52 0.00151708
	+---------------- Step 1430000 ----- CPU = 13647.3503 (sec) ----------------
	+TotEng = -3238.9994 KinEng = 652.6628 Temp = 302.4238
	+PotEng = -3891.6622 E_bond = 0.0588 E_angle = 0.8187
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.8114
	+E_coul = 27121.8820 E_long = -31734.2331 Press = 165.1523
	+Volume = 10940.1839
	+SHAKE stats (type/ave/delta) on step 1435000
	+ 2 0.956991 5.23626e-06
	+ 2 104.52 0.000453108
	+---------------- Step 1435000 ----- CPU = 13694.8244 (sec) ----------------
	+TotEng = -3250.2357 KinEng = 658.5306 Temp = 305.1428
	+PotEng = -3908.7664 E_bond = 0.5187 E_angle = 0.4490
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6453
	+E_coul = 27119.6614 E_long = -31739.0407 Press = -306.7791
	+Volume = 11001.2438
	+SHAKE stats (type/ave/delta) on step 1440000
	+ 2 0.956978 1.30459e-05
	+ 2 104.52 0.000946905
	+---------------- Step 1440000 ----- CPU = 13742.0527 (sec) ----------------
	+TotEng = -3281.3915 KinEng = 675.5688 Temp = 313.0378
	+PotEng = -3956.9603 E_bond = 0.0845 E_angle = 1.1540
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6577
	+E_coul = 27053.2852 E_long = -31737.1418 Press = -4.2625
	+Volume = 10879.2632
	+SHAKE stats (type/ave/delta) on step 1445000
	+ 2 0.956977 8.38314e-06
	+ 2 104.52 0.000620907
	+---------------- Step 1445000 ----- CPU = 13789.2415 (sec) ----------------
	+TotEng = -3344.5059 KinEng = 657.4369 Temp = 304.6360
	+PotEng = -4001.9427 E_bond = 0.2696 E_angle = 0.8423
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.6231
	+E_coul = 26952.1485 E_long = -31735.8263 Press = 497.0324
	+Volume = 10884.0260
	+SHAKE stats (type/ave/delta) on step 1450000
	+ 2 0.956978 1.56448e-05
	+ 2 104.52 0.00165559
	+---------------- Step 1450000 ----- CPU = 13835.9529 (sec) ----------------
	+TotEng = -3262.0858 KinEng = 659.0849 Temp = 305.3996
	+PotEng = -3921.1707 E_bond = 0.4343 E_angle = 0.5333
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3453
	+E_coul = 27068.6977 E_long = -31735.1813 Press = 140.6861
	+Volume = 11107.8722
	+SHAKE stats (type/ave/delta) on step 1455000
	+ 2 0.956954 7.56904e-06
	+ 2 104.52 0.000430862
	+---------------- Step 1455000 ----- CPU = 13883.8890 (sec) ----------------
	+TotEng = -3244.4078 KinEng = 657.8620 Temp = 304.8330
	+PotEng = -3902.2699 E_bond = 0.2706 E_angle = 2.2282
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2970
	+E_coul = 27098.5763 E_long = -31737.6420 Press = 308.4406
	+Volume = 10934.3812
	+SHAKE stats (type/ave/delta) on step 1460000
	+ 2 0.957067 6.95348e-06
	+ 2 104.52 0.000449485
	+---------------- Step 1460000 ----- CPU = 13931.6936 (sec) ----------------
	+TotEng = -3276.5457 KinEng = 664.9279 Temp = 308.1071
	+PotEng = -3941.4736 E_bond = 1.7731 E_angle = 2.5560
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.6263
	+E_coul = 26979.7734 E_long = -31736.2024 Press = 839.2719
	+Volume = 11140.1905
	+SHAKE stats (type/ave/delta) on step 1465000
	+ 2 0.956944 8.66511e-06
	+ 2 104.52 0.000789584
	+---------------- Step 1465000 ----- CPU = 13978.8328 (sec) ----------------
	+TotEng = -3276.8810 KinEng = 678.4614 Temp = 314.3781
	+PotEng = -3955.3424 E_bond = 0.8181 E_angle = 2.3730
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.0840
	+E_coul = 27061.3906 E_long = -31736.0081 Press = -363.7728
	+Volume = 10926.1715
	+SHAKE stats (type/ave/delta) on step 1470000
	+ 2 0.956962 8.08353e-06
	+ 2 104.52 0.000529044
	+---------------- Step 1470000 ----- CPU = 14026.5677 (sec) ----------------
	+TotEng = -3355.4384 KinEng = 623.6510 Temp = 288.9806
	+PotEng = -3979.0894 E_bond = 0.0715 E_angle = 1.5256
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7624
	+E_coul = 26980.9738 E_long = -31737.4227 Press = 1001.0570
	+Volume = 10622.5121
	+SHAKE stats (type/ave/delta) on step 1475000
	+ 2 0.957063 6.53615e-06
	+ 2 104.52 0.000428598
	+---------------- Step 1475000 ----- CPU = 14074.6777 (sec) ----------------
	+TotEng = -3290.1415 KinEng = 634.6356 Temp = 294.0706
	+PotEng = -3924.7771 E_bond = 0.3768 E_angle = 0.9459
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8138
	+E_coul = 27065.5858 E_long = -31736.4995 Press = -98.4177
	+Volume = 11167.8904
	+SHAKE stats (type/ave/delta) on step 1480000
	+ 2 0.957047 6.04613e-06
	+ 2 104.52 0.00049924
	+---------------- Step 1480000 ----- CPU = 14122.8031 (sec) ----------------
	+TotEng = -3354.7501 KinEng = 617.5678 Temp = 286.1619
	+PotEng = -3972.3180 E_bond = 1.3282 E_angle = 1.2778
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4366
	+E_coul = 27018.8571 E_long = -31737.2177 Press = -288.6305
	+Volume = 11089.4850
	+SHAKE stats (type/ave/delta) on step 1485000
	+ 2 0.957056 9.43791e-06
	+ 2 104.52 0.000861878
	+---------------- Step 1485000 ----- CPU = 14171.4726 (sec) ----------------
	+TotEng = -3259.4198 KinEng = 685.6959 Temp = 317.7303
	+PotEng = -3945.1157 E_bond = 0.0427 E_angle = 1.2590
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0988
	+E_coul = 27035.9992 E_long = -31738.5155 Press = 49.8824
	+Volume = 11147.4149
	+SHAKE stats (type/ave/delta) on step 1490000
	+ 2 0.957 1.32093e-05
	+ 2 104.52 0.000948274
	+---------------- Step 1490000 ----- CPU = 14218.9954 (sec) ----------------
	+TotEng = -3216.0892 KinEng = 684.1865 Temp = 317.0309
	+PotEng = -3900.2757 E_bond = 0.0219 E_angle = 0.6400
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.4616
	+E_coul = 27120.4714 E_long = -31735.8705 Press = 106.3556
	+Volume = 10936.5110
	+SHAKE stats (type/ave/delta) on step 1495000
	+ 2 0.957029 4.57632e-06
	+ 2 104.52 0.000493848
	+---------------- Step 1495000 ----- CPU = 14266.5861 (sec) ----------------
	+TotEng = -3347.8270 KinEng = 660.0742 Temp = 305.8580
	+PotEng = -4007.9013 E_bond = 0.3055 E_angle = 2.4395
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7329
	+E_coul = 27013.2940 E_long = -31738.6731 Press = -1098.3589
	+Volume = 11144.3477
	+SHAKE stats (type/ave/delta) on step 1500000
	+ 2 0.957003 5.15996e-06
	+ 2 104.52 0.00041284
	+---------------- Step 1500000 ----- CPU = 14314.0937 (sec) ----------------
	+TotEng = -3332.0196 KinEng = 651.9249 Temp = 302.0819
	+PotEng = -3983.9446 E_bond = 0.3678 E_angle = 1.1966
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2871
	+E_coul = 26969.3403 E_long = -31735.1364 Press = 883.5411
	+Volume = 10797.8785
	+SHAKE stats (type/ave/delta) on step 1505000
	+ 2 0.957036 6.42507e-06
	+ 2 104.52 0.000544076
	+---------------- Step 1505000 ----- CPU = 14359.1219 (sec) ----------------
	+TotEng = -3297.8152 KinEng = 626.8610 Temp = 290.4680
	+PotEng = -3924.6762 E_bond = 0.2248 E_angle = 2.3727
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8395
	+E_coul = 27065.9004 E_long = -31735.0136 Press = -108.8672
	+Volume = 11257.2874
	+SHAKE stats (type/ave/delta) on step 1510000
	+ 2 0.956979 1.04601e-05
	+ 2 104.52 0.00096112
	+---------------- Step 1510000 ----- CPU = 14404.9049 (sec) ----------------
	+TotEng = -3288.1342 KinEng = 655.7745 Temp = 303.8657
	+PotEng = -3943.9087 E_bond = 0.9886 E_angle = 1.2301
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.3033
	+E_coul = 27084.1785 E_long = -31738.6092 Press = -561.9853
	+Volume = 10941.7039
	+SHAKE stats (type/ave/delta) on step 1515000
	+ 2 0.95704 4.91128e-06
	+ 2 104.52 0.000483904
	+---------------- Step 1515000 ----- CPU = 14451.3588 (sec) ----------------
	+TotEng = -3311.4102 KinEng = 639.5723 Temp = 296.3581
	+PotEng = -3950.9825 E_bond = 0.1845 E_angle = 1.8949
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.5179
	+E_coul = 27045.7798 E_long = -31737.3595 Press = -276.1184
	+Volume = 11175.2646
	+SHAKE stats (type/ave/delta) on step 1520000
	+ 2 0.95696 9.30526e-06
	+ 2 104.52 0.000758192
	+---------------- Step 1520000 ----- CPU = 14498.1745 (sec) ----------------
	+TotEng = -3306.4094 KinEng = 636.8786 Temp = 295.1099
	+PotEng = -3943.2881 E_bond = 0.0636 E_angle = 2.9096
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.8819
	+E_coul = 27086.0304 E_long = -31737.1735 Press = -620.9091
	+Volume = 10960.2307
	+SHAKE stats (type/ave/delta) on step 1525000
	+ 2 0.957019 4.51423e-06
	+ 2 104.52 0.000425206
	+---------------- Step 1525000 ----- CPU = 14544.0991 (sec) ----------------
	+TotEng = -3262.5733 KinEng = 681.7496 Temp = 315.9017
	+PotEng = -3944.3228 E_bond = 0.7487 E_angle = 2.9774
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8184
	+E_coul = 27067.5281 E_long = -31739.3953 Press = -187.4467
	+Volume = 10919.3370
	+SHAKE stats (type/ave/delta) on step 1530000
	+ 2 0.95701 6.27054e-06
	+ 2 104.52 0.000517073
	+---------------- Step 1530000 ----- CPU = 14590.7212 (sec) ----------------
	+TotEng = -3238.1076 KinEng = 668.9729 Temp = 309.9814
	+PotEng = -3907.0804 E_bond = 1.7258 E_angle = 1.4754
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9607
	+E_coul = 27124.9309 E_long = -31735.1732 Press = -453.3267
	+Volume = 10982.8301
	+SHAKE stats (type/ave/delta) on step 1535000
	+ 2 0.957003 7.03012e-06
	+ 2 104.52 0.000579283
	+---------------- Step 1535000 ----- CPU = 14638.5420 (sec) ----------------
	+TotEng = -3370.9415 KinEng = 601.4332 Temp = 278.6856
	+PotEng = -3972.3747 E_bond = 0.5022 E_angle = 5.1483
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.2954
	+E_coul = 27009.8583 E_long = -31737.1788 Press = -69.0476
	+Volume = 10845.9989
	+SHAKE stats (type/ave/delta) on step 1540000
	+ 2 0.957006 1.28218e-05
	+ 2 104.52 0.000987519
	+---------------- Step 1540000 ----- CPU = 14686.1589 (sec) ----------------
	+TotEng = -3272.9019 KinEng = 664.6055 Temp = 307.9577
	+PotEng = -3937.5074 E_bond = 2.8821 E_angle = 3.3268
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.4613
	+E_coul = 27098.3655 E_long = -31735.5431 Press = -844.4310
	+Volume = 11126.4584
	+SHAKE stats (type/ave/delta) on step 1545000
	+ 2 0.957036 4.61444e-06
	+ 2 104.52 0.000365539
	+---------------- Step 1545000 ----- CPU = 14733.6305 (sec) ----------------
	+TotEng = -3210.0512 KinEng = 660.2462 Temp = 305.9377
	+PotEng = -3870.2974 E_bond = 0.2511 E_angle = 3.2246
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.1569
	+E_coul = 27185.0406 E_long = -31735.9707 Press = -794.2839
	+Volume = 11129.4600
	+SHAKE stats (type/ave/delta) on step 1550000
	+ 2 0.956987 5.44024e-06
	+ 2 104.52 0.000439955
	+---------------- Step 1550000 ----- CPU = 14781.7982 (sec) ----------------
	+TotEng = -3327.9315 KinEng = 648.3330 Temp = 300.4175
	+PotEng = -3976.2645 E_bond = 0.6730 E_angle = 1.6676
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8314
	+E_coul = 27005.3308 E_long = -31736.7674 Press = 245.9373
	+Volume = 10789.6600
	+SHAKE stats (type/ave/delta) on step 1555000
	+ 2 0.957016 7.15724e-06
	+ 2 104.52 0.000484941
	+---------------- Step 1555000 ----- CPU = 14830.2988 (sec) ----------------
	+TotEng = -3311.9871 KinEng = 660.5891 Temp = 306.0966
	+PotEng = -3972.5761 E_bond = 0.7228 E_angle = 4.9183
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.2436
	+E_coul = 27038.2337 E_long = -31736.6946 Press = -1029.4436
	+Volume = 11092.7818
	+SHAKE stats (type/ave/delta) on step 1560000
	+ 2 0.956903 9.43674e-06
	+ 2 104.52 0.00144853
	+---------------- Step 1560000 ----- CPU = 14878.4546 (sec) ----------------
	+TotEng = -3258.7214 KinEng = 630.1454 Temp = 291.9899
	+PotEng = -3888.8668 E_bond = 1.7853 E_angle = 2.6046
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2706
	+E_coul = 27101.2651 E_long = -31732.7924 Press = 615.4499
	+Volume = 10871.3895
	+SHAKE stats (type/ave/delta) on step 1565000
	+ 2 0.95697 6.23404e-06
	+ 2 104.52 0.00048253
	+---------------- Step 1565000 ----- CPU = 14926.7674 (sec) ----------------
	+TotEng = -3273.5599 KinEng = 644.8659 Temp = 298.8110
	+PotEng = -3918.4257 E_bond = 1.7031 E_angle = 1.0506
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7764
	+E_coul = 27100.3944 E_long = -31737.3502 Press = -7.2033
	+Volume = 10910.3340
	+SHAKE stats (type/ave/delta) on step 1570000
	+ 2 0.956976 9.47243e-06
	+ 2 104.52 0.000631488
	+---------------- Step 1570000 ----- CPU = 14975.1664 (sec) ----------------
	+TotEng = -3367.3257 KinEng = 608.9357 Temp = 282.1620
	+PotEng = -3976.2614 E_bond = 1.6731 E_angle = 2.0397
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6627
	+E_coul = 27001.0723 E_long = -31739.7093 Press = 441.3890
	+Volume = 11038.8801
	+SHAKE stats (type/ave/delta) on step 1575000
	+ 2 0.956997 6.90949e-06
	+ 2 104.52 0.000604998
	+---------------- Step 1575000 ----- CPU = 15022.8031 (sec) ----------------
	+TotEng = -3357.3085 KinEng = 625.0602 Temp = 289.6336
	+PotEng = -3982.3687 E_bond = 0.9787 E_angle = 3.9286
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.9821
	+E_coul = 26945.0418 E_long = -31737.2999 Press = 1530.5181
	+Volume = 10634.0819
	+SHAKE stats (type/ave/delta) on step 1580000
	+ 2 0.957025 5.63713e-06
	+ 2 104.52 0.000481769
	+---------------- Step 1580000 ----- CPU = 15070.6221 (sec) ----------------
	+TotEng = -3265.1869 KinEng = 652.5947 Temp = 302.3923
	+PotEng = -3917.7816 E_bond = 0.5940 E_angle = 1.7917
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.0152
	+E_coul = 27099.3484 E_long = -31735.5309 Press = -590.6812
	+Volume = 11223.1426
	+SHAKE stats (type/ave/delta) on step 1585000
	+ 2 0.956976 1.89102e-05
	+ 2 104.52 0.00258353
	+---------------- Step 1585000 ----- CPU = 15118.6823 (sec) ----------------
	+TotEng = -3329.6589 KinEng = 633.4112 Temp = 293.5032
	+PotEng = -3963.0701 E_bond = 0.9646 E_angle = 0.8059
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5742
	+E_coul = 26988.1044 E_long = -31732.5193 Press = 781.2038
	+Volume = 10774.0860
	+SHAKE stats (type/ave/delta) on step 1590000
	+ 2 0.956993 5.95557e-06
	+ 2 104.52 0.000589636
	+---------------- Step 1590000 ----- CPU = 15166.7880 (sec) ----------------
	+TotEng = -3276.9579 KinEng = 626.5242 Temp = 290.3120
	+PotEng = -3903.4821 E_bond = 0.7490 E_angle = 1.6998
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9726
	+E_coul = 27094.9215 E_long = -31736.8251 Press = -6.2058
	+Volume = 10954.2033
	+SHAKE stats (type/ave/delta) on step 1595000
	+ 2 0.956964 5.73787e-06
	+ 2 104.52 0.000523415
	+---------------- Step 1595000 ----- CPU = 15214.8830 (sec) ----------------
	+TotEng = -3316.5940 KinEng = 617.6906 Temp = 286.2188
	+PotEng = -3934.2845 E_bond = 1.8206 E_angle = 2.2101
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1255
	+E_coul = 27047.6460 E_long = -31735.0867 Press = -306.7136
	+Volume = 11153.6541
	+SHAKE stats (type/ave/delta) on step 1600000
	+ 2 0.956967 1.0783e-05
	+ 2 104.52 0.0011872
	+---------------- Step 1600000 ----- CPU = 15264.1951 (sec) ----------------
	+TotEng = -3321.8974 KinEng = 635.8317 Temp = 294.6248
	+PotEng = -3957.7291 E_bond = 1.1984 E_angle = 1.5388
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7244
	+E_coul = 27040.3585 E_long = -31737.5492 Press = -367.9571
	+Volume = 11072.0449
	+SHAKE stats (type/ave/delta) on step 1605000
	+ 2 0.957027 1.10982e-05
	+ 2 104.52 0.000635358
	+---------------- Step 1605000 ----- CPU = 15312.3635 (sec) ----------------
	+TotEng = -3289.2950 KinEng = 632.7880 Temp = 293.2145
	+PotEng = -3922.0831 E_bond = 0.9189 E_angle = 3.1540
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.9247
	+E_coul = 27099.8588 E_long = -31734.9394 Press = -499.4994
	+Volume = 10974.1569
	+SHAKE stats (type/ave/delta) on step 1610000
	+ 2 0.957002 1.35969e-05
	+ 2 104.52 0.000885895
	+---------------- Step 1610000 ----- CPU = 15359.1775 (sec) ----------------
	+TotEng = -3299.5506 KinEng = 645.4559 Temp = 299.0844
	+PotEng = -3945.0065 E_bond = 0.1080 E_angle = 1.1688
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9613
	+E_coul = 27045.4209 E_long = -31734.6655 Press = 109.2473
	+Volume = 11062.0040
	+SHAKE stats (type/ave/delta) on step 1615000
	+ 2 0.956964 4.7381e-06
	+ 2 104.52 0.000432508
	+---------------- Step 1615000 ----- CPU = 15406.4774 (sec) ----------------
	+TotEng = -3337.9463 KinEng = 648.5613 Temp = 300.5233
	+PotEng = -3986.5075 E_bond = 2.7840 E_angle = 2.8494
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1166
	+E_coul = 26984.1563 E_long = -31736.4139 Press = 127.3283
	+Volume = 11008.8862
	+SHAKE stats (type/ave/delta) on step 1620000
	+ 2 0.957013 6.79509e-06
	+ 2 104.52 0.000604846
	+---------------- Step 1620000 ----- CPU = 15454.5380 (sec) ----------------
	+TotEng = -3329.2974 KinEng = 631.0739 Temp = 292.4202
	+PotEng = -3960.3712 E_bond = 0.7552 E_angle = 3.1276
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.1551
	+E_coul = 26978.2596 E_long = -31737.6688 Press = 649.1432
	+Volume = 11049.3855
	+SHAKE stats (type/ave/delta) on step 1625000
	+ 2 0.957043 4.90652e-06
	+ 2 104.52 0.000406735
	+---------------- Step 1625000 ----- CPU = 15502.1441 (sec) ----------------
	+TotEng = -3281.3302 KinEng = 648.1112 Temp = 300.3148
	+PotEng = -3929.4415 E_bond = 1.3094 E_angle = 1.1514
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4018
	+E_coul = 27068.5422 E_long = -31738.8464 Press = 258.9615
	+Volume = 10950.6677
	+SHAKE stats (type/ave/delta) on step 1630000
	+ 2 0.956967 4.55965e-06
	+ 2 104.52 0.000419589
	+---------------- Step 1630000 ----- CPU = 15548.2183 (sec) ----------------
	+TotEng = -3304.0042 KinEng = 640.0843 Temp = 296.5953
	+PotEng = -3944.0885 E_bond = 1.5850 E_angle = 0.5161
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7611
	+E_coul = 27062.6683 E_long = -31736.6189 Press = 443.6710
	+Volume = 10639.1043
	+SHAKE stats (type/ave/delta) on step 1635000
	+ 2 0.956945 6.73778e-06
	+ 2 104.52 0.000429679
	+---------------- Step 1635000 ----- CPU = 15594.7641 (sec) ----------------
	+TotEng = -3316.9423 KinEng = 656.2882 Temp = 304.1037
	+PotEng = -3973.2306 E_bond = 1.2560 E_angle = 0.6905
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.1395
	+E_coul = 26967.2473 E_long = -31738.5639 Press = 1051.5869
	+Volume = 10993.0348
	+SHAKE stats (type/ave/delta) on step 1640000
	+ 2 0.957022 5.07272e-06
	+ 2 104.52 0.000418465
	+---------------- Step 1640000 ----- CPU = 15640.7587 (sec) ----------------
	+TotEng = -3292.6049 KinEng = 650.1881 Temp = 301.2771
	+PotEng = -3942.7930 E_bond = 0.0565 E_angle = 1.0175
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.9880
	+E_coul = 27023.6828 E_long = -31736.5378 Press = 600.9702
	+Volume = 11003.1796
	+SHAKE stats (type/ave/delta) on step 1645000
	+ 2 0.957015 6.27645e-06
	+ 2 104.52 0.000476858
	+---------------- Step 1645000 ----- CPU = 15686.5813 (sec) ----------------
	+TotEng = -3341.9343 KinEng = 612.1498 Temp = 283.6514
	+PotEng = -3954.0842 E_bond = 1.8106 E_angle = 1.5146
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.3848
	+E_coul = 27128.3112 E_long = -31738.1053 Press = -1984.8401
	+Volume = 10956.8496
	+SHAKE stats (type/ave/delta) on step 1650000
	+ 2 0.956937 7.33041e-06
	+ 2 104.52 0.000561999
	+---------------- Step 1650000 ----- CPU = 15732.1530 (sec) ----------------
	+TotEng = -3338.2772 KinEng = 614.9612 Temp = 284.9540
	+PotEng = -3953.2383 E_bond = 2.8766 E_angle = 0.8925
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0554
	+E_coul = 27044.2653 E_long = -31737.3281 Press = -234.7392
	+Volume = 11132.1294
	+SHAKE stats (type/ave/delta) on step 1655000
	+ 2 0.956972 9.07529e-06
	+ 2 104.52 0.000901936
	+---------------- Step 1655000 ----- CPU = 15780.6407 (sec) ----------------
	+TotEng = -3336.2215 KinEng = 653.4044 Temp = 302.7675
	+PotEng = -3989.6259 E_bond = 1.8312 E_angle = 1.4055
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.0759
	+E_coul = 26957.0307 E_long = -31739.9691 Press = 687.7061
	+Volume = 10927.7295
	+SHAKE stats (type/ave/delta) on step 1660000
	+ 2 0.956997 5.61722e-06
	+ 2 104.52 0.000781822
	+---------------- Step 1660000 ----- CPU = 15828.8002 (sec) ----------------
	+TotEng = -3251.9392 KinEng = 680.7976 Temp = 315.4606
	+PotEng = -3932.7368 E_bond = 0.9250 E_angle = 1.9368
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4234
	+E_coul = 27099.7427 E_long = -31738.7647 Press = -810.8406
	+Volume = 11132.3104
	+SHAKE stats (type/ave/delta) on step 1665000
	+ 2 0.956928 5.08238e-06
	+ 2 104.52 0.000447197
	+---------------- Step 1665000 ----- CPU = 15877.2346 (sec) ----------------
	+TotEng = -3385.8965 KinEng = 635.5609 Temp = 294.4993
	+PotEng = -4021.4574 E_bond = 0.5458 E_angle = 0.8047
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.6214
	+E_coul = 26910.5339 E_long = -31737.9633 Press = 602.9725
	+Volume = 10912.2110
	+SHAKE stats (type/ave/delta) on step 1670000
	+ 2 0.956984 7.01846e-06
	+ 2 104.52 0.000556973
	+---------------- Step 1670000 ----- CPU = 15924.7470 (sec) ----------------
	+TotEng = -3249.6990 KinEng = 682.3737 Temp = 316.1909
	+PotEng = -3932.0727 E_bond = 2.7122 E_angle = 1.5444
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1459
	+E_coul = 27037.4277 E_long = -31737.9030 Press = 559.9555
	+Volume = 10998.7222
	+SHAKE stats (type/ave/delta) on step 1675000
	+ 2 0.957006 7.97234e-06
	+ 2 104.52 0.000474158
	+---------------- Step 1675000 ----- CPU = 15972.8029 (sec) ----------------
	+TotEng = -3228.8709 KinEng = 684.3227 Temp = 317.0940
	+PotEng = -3913.1935 E_bond = 1.7010 E_angle = 0.6562
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.0991
	+E_coul = 27109.6415 E_long = -31739.2912 Press = 215.3868
	+Volume = 10784.1166
	+SHAKE stats (type/ave/delta) on step 1680000
	+ 2 0.956938 4.75917e-06
	+ 2 104.52 0.000380895
	+---------------- Step 1680000 ----- CPU = 16020.8170 (sec) ----------------
	+TotEng = -3348.5725 KinEng = 667.0860 Temp = 309.1071
	+PotEng = -4015.6585 E_bond = 2.0552 E_angle = 0.7593
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2126
	+E_coul = 27009.7874 E_long = -31737.4731 Press = -1509.6655
	+Volume = 11197.9938
	+SHAKE stats (type/ave/delta) on step 1685000
	+ 2 0.957032 5.25333e-06
	+ 2 104.52 0.000558172
	+---------------- Step 1685000 ----- CPU = 16069.4799 (sec) ----------------
	+TotEng = -3293.0291 KinEng = 642.0060 Temp = 297.4858
	+PotEng = -3935.0350 E_bond = 2.2406 E_angle = 1.1382
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6864
	+E_coul = 27068.3073 E_long = -31736.4075 Press = -264.2205
	+Volume = 11013.0715
	+SHAKE stats (type/ave/delta) on step 1690000
	+ 2 0.956973 1.38786e-05
	+ 2 104.52 0.00154613
	+---------------- Step 1690000 ----- CPU = 16116.5849 (sec) ----------------
	+TotEng = -3316.6187 KinEng = 657.0205 Temp = 304.4430
	+PotEng = -3973.6392 E_bond = 1.2391 E_angle = 1.9291
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5764
	+E_coul = 27019.7104 E_long = -31737.0942 Press = -442.5312
	+Volume = 11048.6834
	+SHAKE stats (type/ave/delta) on step 1695000
	+ 2 0.956977 4.75239e-06
	+ 2 104.52 0.000364964
	+---------------- Step 1695000 ----- CPU = 16163.3297 (sec) ----------------
	+TotEng = -3282.6196 KinEng = 647.3000 Temp = 299.9389
	+PotEng = -3929.9195 E_bond = 2.9260 E_angle = 3.6763
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2422
	+E_coul = 27035.5967 E_long = -31735.3607 Press = 641.5610
	+Volume = 11004.9708
	+SHAKE stats (type/ave/delta) on step 1700000
	+ 2 0.95703 8.29275e-06
	+ 2 104.52 0.000736529
	+---------------- Step 1700000 ----- CPU = 16210.9108 (sec) ----------------
	+TotEng = -3315.3869 KinEng = 621.7152 Temp = 288.0836
	+PotEng = -3937.1021 E_bond = 3.8213 E_angle = 0.4495
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1035
	+E_coul = 27036.0348 E_long = -31736.5112 Press = -32.8495
	+Volume = 11140.9287
	+SHAKE stats (type/ave/delta) on step 1705000
	+ 2 0.957023 1.03742e-05
	+ 2 104.52 0.000485554
	+---------------- Step 1705000 ----- CPU = 16258.5615 (sec) ----------------
	+TotEng = -3303.7282 KinEng = 630.9309 Temp = 292.3539
	+PotEng = -3934.6592 E_bond = 3.4588 E_angle = 1.3098
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.3277
	+E_coul = 27099.8165 E_long = -31737.5720 Press = -576.4473
	+Volume = 11065.5577
	+SHAKE stats (type/ave/delta) on step 1710000
	+ 2 0.956984 5.32703e-06
	+ 2 104.52 0.000412609
	+---------------- Step 1710000 ----- CPU = 16307.0707 (sec) ----------------
	+TotEng = -3294.8852 KinEng = 637.0964 Temp = 295.2108
	+PotEng = -3931.9816 E_bond = 2.0283 E_angle = 1.3787
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.1215
	+E_coul = 27086.4407 E_long = -31735.9508 Press = -231.6832
	+Volume = 10866.9458
	+SHAKE stats (type/ave/delta) on step 1715000
	+ 2 0.956937 4.87183e-06
	+ 2 104.52 0.000428602
	+---------------- Step 1715000 ----- CPU = 16354.0041 (sec) ----------------
	+TotEng = -3251.0116 KinEng = 665.9908 Temp = 308.5996
	+PotEng = -3917.0023 E_bond = 0.4554 E_angle = 1.4649
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0604
	+E_coul = 27096.4490 E_long = -31737.4320 Press = -39.0768
	+Volume = 10984.6306
	+SHAKE stats (type/ave/delta) on step 1720000
	+ 2 0.957007 5.33972e-06
	+ 2 104.52 0.00047366
	+---------------- Step 1720000 ----- CPU = 16400.3601 (sec) ----------------
	+TotEng = -3328.9486 KinEng = 655.4154 Temp = 303.6993
	+PotEng = -3984.3640 E_bond = 0.4776 E_angle = 0.2960
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6093
	+E_coul = 27032.0240 E_long = -31739.7710 Press = -562.8203
	+Volume = 10896.1122
	+SHAKE stats (type/ave/delta) on step 1725000
	+ 2 0.957016 8.51658e-06
	+ 2 104.52 0.000542227
	+---------------- Step 1725000 ----- CPU = 16447.4996 (sec) ----------------
	+TotEng = -3249.0950 KinEng = 647.1339 Temp = 299.8619
	+PotEng = -3896.2289 E_bond = 1.1878 E_angle = 0.4523
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3706
	+E_coul = 27125.9050 E_long = -31739.1446 Press = -175.0795
	+Volume = 10980.7116
	+SHAKE stats (type/ave/delta) on step 1730000
	+ 2 0.956961 9.1399e-06
	+ 2 104.52 0.000670912
	+---------------- Step 1730000 ----- CPU = 16495.4387 (sec) ----------------
	+TotEng = -3333.1816 KinEng = 637.4127 Temp = 295.3574
	+PotEng = -3970.5943 E_bond = 0.7201 E_angle = 0.8543
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6603
	+E_coul = 27006.9373 E_long = -31736.7662 Press = 53.2362
	+Volume = 10966.1398
	+SHAKE stats (type/ave/delta) on step 1735000
	+ 2 0.956999 5.62492e-06
	+ 2 104.52 0.000444988
	+---------------- Step 1735000 ----- CPU = 16545.2442 (sec) ----------------
	+TotEng = -3248.0887 KinEng = 657.8599 Temp = 304.8320
	+PotEng = -3905.9486 E_bond = 0.5788 E_angle = 0.5189
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.1426
	+E_coul = 27152.1055 E_long = -31737.2943 Press = -861.7507
	+Volume = 10932.0429
	+SHAKE stats (type/ave/delta) on step 1740000
	+ 2 0.957037 4.84127e-06
	+ 2 104.52 0.000442592
	+---------------- Step 1740000 ----- CPU = 16594.7671 (sec) ----------------
	+TotEng = -3253.3672 KinEng = 641.5434 Temp = 297.2715
	+PotEng = -3894.9106 E_bond = 1.0345 E_angle = 1.7651
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9616
	+E_coul = 27150.1108 E_long = -31738.7826 Press = -393.8146
	+Volume = 10862.4407
	+SHAKE stats (type/ave/delta) on step 1745000
	+ 2 0.957005 8.92616e-06
	+ 2 104.52 0.000900265
	+---------------- Step 1745000 ----- CPU = 16642.5667 (sec) ----------------
	+TotEng = -3324.9191 KinEng = 614.7187 Temp = 284.8417
	+PotEng = -3939.6378 E_bond = 1.1104 E_angle = 2.3925
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2753
	+E_coul = 27035.6964 E_long = -31738.1124 Press = 580.1652
	+Volume = 10782.4719
	+SHAKE stats (type/ave/delta) on step 1750000
	+ 2 0.957009 4.48207e-06
	+ 2 104.52 0.0004101
	+---------------- Step 1750000 ----- CPU = 16690.0307 (sec) ----------------
	+TotEng = -3294.3613 KinEng = 638.4990 Temp = 295.8608
	+PotEng = -3932.8603 E_bond = 1.1601 E_angle = 4.2040
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9824
	+E_coul = 27067.3863 E_long = -31734.5931 Press = -258.8826
	+Volume = 11101.7524
	+SHAKE stats (type/ave/delta) on step 1755000
	+ 2 0.957061 8.15186e-06
	+ 2 104.52 0.000655715
	+---------------- Step 1755000 ----- CPU = 16735.4380 (sec) ----------------
	+TotEng = -3208.6172 KinEng = 652.1765 Temp = 302.1985
	+PotEng = -3860.7937 E_bond = 0.9047 E_angle = 2.0702
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.7521
	+E_coul = 27182.9687 E_long = -31735.4894 Press = -603.7459
	+Volume = 11131.7482
	+SHAKE stats (type/ave/delta) on step 1760000
	+ 2 0.957042 5.52322e-06
	+ 2 104.52 0.000393878
	+---------------- Step 1760000 ----- CPU = 16781.0810 (sec) ----------------
	+TotEng = -3330.8147 KinEng = 623.4775 Temp = 288.9003
	+PotEng = -3954.2922 E_bond = 0.6344 E_angle = 2.2195
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7195
	+E_coul = 27020.4823 E_long = -31735.3478 Press = 858.5604
	+Volume = 10648.2618
	+SHAKE stats (type/ave/delta) on step 1765000
	+ 2 0.957008 5.88549e-06
	+ 2 104.52 0.000577457
	+---------------- Step 1765000 ----- CPU = 16826.4260 (sec) ----------------
	+TotEng = -3297.7730 KinEng = 641.7639 Temp = 297.3736
	+PotEng = -3939.5369 E_bond = 1.3918 E_angle = 2.3098
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.0247
	+E_coul = 26969.8353 E_long = -31734.0985 Press = 1300.5244
	+Volume = 11139.9642
	+SHAKE stats (type/ave/delta) on step 1770000
	+ 2 0.956997 5.63067e-06
	+ 2 104.52 0.000516422
	+---------------- Step 1770000 ----- CPU = 16872.5610 (sec) ----------------
	+TotEng = -3306.2721 KinEng = 632.7746 Temp = 293.2082
	+PotEng = -3939.0466 E_bond = 0.7999 E_angle = 0.4666
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.9591
	+E_coul = 27103.5901 E_long = -31737.8624 Press = -934.4849
	+Volume = 11229.0782
	+SHAKE stats (type/ave/delta) on step 1775000
	+ 2 0.957008 1.30721e-05
	+ 2 104.52 0.000728545
	+---------------- Step 1775000 ----- CPU = 16916.7880 (sec) ----------------
	+TotEng = -3299.7738 KinEng = 652.9927 Temp = 302.5767
	+PotEng = -3952.7665 E_bond = 1.1442 E_angle = 1.0585
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5996
	+E_coul = 27034.2469 E_long = -31737.8157 Press = 155.4287
	+Volume = 10940.9096
	+SHAKE stats (type/ave/delta) on step 1780000
	+ 2 0.957052 5.12079e-06
	+ 2 104.52 0.000489961
	+---------------- Step 1780000 ----- CPU = 16964.4830 (sec) ----------------
	+TotEng = -3334.0401 KinEng = 629.0783 Temp = 291.4955
	+PotEng = -3963.1184 E_bond = 1.0971 E_angle = 0.7422
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8777
	+E_coul = 26993.9302 E_long = -31739.7657 Press = 627.0998
	+Volume = 11065.5922
	+SHAKE stats (type/ave/delta) on step 1785000
	+ 2 0.95703 1.01247e-05
	+ 2 104.52 0.00110197
	+---------------- Step 1785000 ----- CPU = 17012.7254 (sec) ----------------
	+TotEng = -3268.2687 KinEng = 648.4335 Temp = 300.4641
	+PotEng = -3916.7023 E_bond = 0.8788 E_angle = 0.4020
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.1145
	+E_coul = 27128.3985 E_long = -31736.4961 Press = -602.2326
	+Volume = 11026.5487
	+SHAKE stats (type/ave/delta) on step 1790000
	+ 2 0.956999 1.71471e-05
	+ 2 104.52 0.00134014
	+---------------- Step 1790000 ----- CPU = 17060.8557 (sec) ----------------
	+TotEng = -3271.9441 KinEng = 649.4105 Temp = 300.9168
	+PotEng = -3921.3546 E_bond = 0.6489 E_angle = 0.6422
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5250
	+E_coul = 27066.0299 E_long = -31736.2006 Press = 195.8166
	+Volume = 11015.5383
	+SHAKE stats (type/ave/delta) on step 1795000
	+ 2 0.956991 7.36077e-06
	+ 2 104.52 0.000858324
	+---------------- Step 1795000 ----- CPU = 17109.7396 (sec) ----------------
	+TotEng = -3276.5782 KinEng = 642.8745 Temp = 297.8882
	+PotEng = -3919.4527 E_bond = 0.7846 E_angle = 1.2278
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.0250
	+E_coul = 27126.7365 E_long = -31736.2267 Press = -419.9070
	+Volume = 10814.9297
	+SHAKE stats (type/ave/delta) on step 1800000
	+ 2 0.957013 7.83633e-06
	+ 2 104.52 0.000615347
	+---------------- Step 1800000 ----- CPU = 17157.0270 (sec) ----------------
	+TotEng = -3294.1251 KinEng = 641.5546 Temp = 297.2766
	+PotEng = -3935.6797 E_bond = 1.2994 E_angle = 0.9763
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8829
	+E_coul = 27056.5657 E_long = -31736.4040 Press = 273.2838
	+Volume = 10915.7875
	+SHAKE stats (type/ave/delta) on step 1805000
	+ 2 0.957078 1.73766e-05
	+ 2 104.52 0.00142302
	+---------------- Step 1805000 ----- CPU = 17205.7916 (sec) ----------------
	+TotEng = -3245.4740 KinEng = 672.8447 Temp = 311.7755
	+PotEng = -3918.3187 E_bond = 1.1446 E_angle = 1.2507
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0414
	+E_coul = 27084.5350 E_long = -31736.2904 Press = -0.5234
	+Volume = 11053.9931
	+SHAKE stats (type/ave/delta) on step 1810000
	+ 2 0.957023 4.81195e-06
	+ 2 104.52 0.000448163
	+---------------- Step 1810000 ----- CPU = 17253.7129 (sec) ----------------
	+TotEng = -3293.3350 KinEng = 675.9787 Temp = 313.2277
	+PotEng = -3969.3137 E_bond = 1.6329 E_angle = 1.8763
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2795
	+E_coul = 27046.7499 E_long = -31736.8523 Press = -141.9181
	+Volume = 10760.1549
	+SHAKE stats (type/ave/delta) on step 1815000
	+ 2 0.956948 9.02247e-06
	+ 2 104.52 0.000863961
	+---------------- Step 1815000 ----- CPU = 17302.1050 (sec) ----------------
	+TotEng = -3333.7414 KinEng = 637.1420 Temp = 295.2319
	+PotEng = -3970.8834 E_bond = 0.3092 E_angle = 4.6374
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7623
	+E_coul = 27075.2320 E_long = -31736.8242 Press = -1317.7367
	+Volume = 10840.0922
	+SHAKE stats (type/ave/delta) on step 1820000
	+ 2 0.95696 7.16269e-06
	+ 2 104.52 0.000788439
	+---------------- Step 1820000 ----- CPU = 17350.2289 (sec) ----------------
	+TotEng = -3336.9215 KinEng = 644.9584 Temp = 298.8538
	+PotEng = -3981.8799 E_bond = 2.6366 E_angle = 1.1463
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5328
	+E_coul = 27004.2849 E_long = -31738.4805 Press = 308.2947
	+Volume = 10815.3377
	+SHAKE stats (type/ave/delta) on step 1825000
	+ 2 0.957 5.48962e-06
	+ 2 104.52 0.000404879
	+---------------- Step 1825000 ----- CPU = 17398.0912 (sec) ----------------
	+TotEng = -3303.5278 KinEng = 628.0178 Temp = 291.0041
	+PotEng = -3931.5456 E_bond = 0.9585 E_angle = 4.0375
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3253
	+E_coul = 27083.1149 E_long = -31738.9818 Press = -428.7272
	+Volume = 10895.7381
	+SHAKE stats (type/ave/delta) on step 1830000
	+ 2 0.957009 7.99228e-06
	+ 2 104.52 0.000503309
	+---------------- Step 1830000 ----- CPU = 17446.2117 (sec) ----------------
	+TotEng = -3287.1961 KinEng = 633.5809 Temp = 293.5818
	+PotEng = -3920.7770 E_bond = 1.5339 E_angle = 3.4434
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.2019
	+E_coul = 27156.7959 E_long = -31734.7521 Press = -1475.7429
	+Volume = 10849.9248
	+SHAKE stats (type/ave/delta) on step 1835000
	+ 2 0.957042 5.88317e-06
	+ 2 104.52 0.000508966
	+---------------- Step 1835000 ----- CPU = 17494.2928 (sec) ----------------
	+TotEng = -3274.4192 KinEng = 691.1193 Temp = 320.2434
	+PotEng = -3965.5385 E_bond = 0.9019 E_angle = 1.6179
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0811
	+E_coul = 26999.7360 E_long = -31737.8753 Press = 438.2655
	+Volume = 11020.3809
	+SHAKE stats (type/ave/delta) on step 1840000
	+ 2 0.956974 8.643e-06
	+ 2 104.52 0.000531554
	+---------------- Step 1840000 ----- CPU = 17542.1395 (sec) ----------------
	+TotEng = -3307.5453 KinEng = 635.9209 Temp = 294.6661
	+PotEng = -3943.4662 E_bond = 2.4841 E_angle = 2.2271
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6697
	+E_coul = 27030.2576 E_long = -31737.1047 Press = 612.1552
	+Volume = 10833.4780
	+SHAKE stats (type/ave/delta) on step 1845000
	+ 2 0.956948 5.17103e-06
	+ 2 104.52 0.000408615
	+---------------- Step 1845000 ----- CPU = 17590.0240 (sec) ----------------
	+TotEng = -3246.3617 KinEng = 653.7057 Temp = 302.9071
	+PotEng = -3900.0675 E_bond = 1.4313 E_angle = 4.5167
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 656.7115
	+E_coul = 27175.9251 E_long = -31738.6520 Press = -1427.1110
	+Volume = 11135.8353
	+SHAKE stats (type/ave/delta) on step 1850000
	+ 2 0.956963 1.0239e-05
	+ 2 104.52 0.000685449
	+---------------- Step 1850000 ----- CPU = 17638.0873 (sec) ----------------
	+TotEng = -3329.8404 KinEng = 655.6435 Temp = 303.8050
	+PotEng = -3985.4839 E_bond = 1.8494 E_angle = 1.3418
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.5444
	+E_coul = 26967.7191 E_long = -31737.9386 Press = 417.1159
	+Volume = 11085.6671
	+SHAKE stats (type/ave/delta) on step 1855000
	+ 2 0.956979 1.42221e-05
	+ 2 104.52 0.000948358
	+---------------- Step 1855000 ----- CPU = 17685.4968 (sec) ----------------
	+TotEng = -3323.2342 KinEng = 650.9825 Temp = 301.6452
	+PotEng = -3974.2167 E_bond = 3.3286 E_angle = 0.6137
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.1923
	+E_coul = 26994.2040 E_long = -31734.5553 Press = -257.3238
	+Volume = 11211.6839
	+SHAKE stats (type/ave/delta) on step 1860000
	+ 2 0.957029 6.68623e-06
	+ 2 104.52 0.000456937
	+---------------- Step 1860000 ----- CPU = 17733.1978 (sec) ----------------
	+TotEng = -3303.9390 KinEng = 664.4305 Temp = 307.8766
	+PotEng = -3968.3695 E_bond = 0.7278 E_angle = 0.8487
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6166
	+E_coul = 26988.0245 E_long = -31735.5870 Press = 499.6088
	+Volume = 11056.7880
	+SHAKE stats (type/ave/delta) on step 1865000
	+ 2 0.95699 5.25444e-06
	+ 2 104.52 0.000516341
	+---------------- Step 1865000 ----- CPU = 17780.2949 (sec) ----------------
	+TotEng = -3257.5787 KinEng = 660.1926 Temp = 305.9129
	+PotEng = -3917.7713 E_bond = 1.5893 E_angle = 0.3071
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1260
	+E_coul = 27080.4087 E_long = -31735.2024 Press = 205.0816
	+Volume = 11068.0230
	+SHAKE stats (type/ave/delta) on step 1870000
	+ 2 0.956993 4.42897e-06
	+ 2 104.52 0.000432226
	+---------------- Step 1870000 ----- CPU = 17827.8956 (sec) ----------------
	+TotEng = -3316.5068 KinEng = 653.2475 Temp = 302.6947
	+PotEng = -3969.7543 E_bond = 1.7120 E_angle = 2.6960
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8528
	+E_coul = 27012.0650 E_long = -31737.0800 Press = 219.9920
	+Volume = 10874.1728
	+SHAKE stats (type/ave/delta) on step 1875000
	+ 2 0.957034 7.57984e-06
	+ 2 104.52 0.000579246
	+---------------- Step 1875000 ----- CPU = 17875.4200 (sec) ----------------
	+TotEng = -3300.7782 KinEng = 641.9893 Temp = 297.4780
	+PotEng = -3942.7674 E_bond = 1.0898 E_angle = 1.1916
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4294
	+E_coul = 27040.2929 E_long = -31736.7712 Press = -13.7910
	+Volume = 11058.9377
	+SHAKE stats (type/ave/delta) on step 1880000
	+ 2 0.956947 8.79465e-06
	+ 2 104.52 0.000800969
	+---------------- Step 1880000 ----- CPU = 17919.8924 (sec) ----------------
	+TotEng = -3327.7515 KinEng = 649.2890 Temp = 300.8605
	+PotEng = -3977.0405 E_bond = 1.1565 E_angle = 2.2769
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.8438
	+E_coul = 26956.7691 E_long = -31739.0868 Press = 1282.5198
	+Volume = 10784.6532
	+SHAKE stats (type/ave/delta) on step 1885000
	+ 2 0.957029 5.58641e-06
	+ 2 104.52 0.000488078
	+---------------- Step 1885000 ----- CPU = 17965.1972 (sec) ----------------
	+TotEng = -3350.8283 KinEng = 603.3595 Temp = 279.5782
	+PotEng = -3954.1878 E_bond = 1.9558 E_angle = 2.2053
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.3332
	+E_coul = 27032.1533 E_long = -31737.8354 Press = 38.9917
	+Volume = 10809.1722
	+SHAKE stats (type/ave/delta) on step 1890000
	+ 2 0.95698 5.78715e-06
	+ 2 104.52 0.000497769
	+---------------- Step 1890000 ----- CPU = 18010.5518 (sec) ----------------
	+TotEng = -3295.4616 KinEng = 666.9202 Temp = 309.0303
	+PotEng = -3962.3819 E_bond = 1.9518 E_angle = 1.5052
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.7196
	+E_coul = 26968.5778 E_long = -31737.1363 Press = 1234.1435
	+Volume = 10908.3814
	+SHAKE stats (type/ave/delta) on step 1895000
	+ 2 0.956997 1.08629e-05
	+ 2 104.52 0.000810739
	+---------------- Step 1895000 ----- CPU = 18055.4803 (sec) ----------------
	+TotEng = -3330.7965 KinEng = 612.1902 Temp = 283.6700
	+PotEng = -3942.9867 E_bond = 0.8763 E_angle = 1.4053
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6997
	+E_coul = 27086.5161 E_long = -31737.4842 Press = -298.1072
	+Volume = 10783.9115
	+SHAKE stats (type/ave/delta) on step 1900000
	+ 2 0.956963 4.97044e-06
	+ 2 104.52 0.000485627
	+---------------- Step 1900000 ----- CPU = 18100.7662 (sec) ----------------
	+TotEng = -3307.9336 KinEng = 651.4661 Temp = 301.8693
	+PotEng = -3959.3996 E_bond = 0.5939 E_angle = 0.5695
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8999
	+E_coul = 27013.6812 E_long = -31740.1443 Press = 676.9874
	+Volume = 10889.1152
	+SHAKE stats (type/ave/delta) on step 1905000
	+ 2 0.957027 1.29693e-05
	+ 2 104.52 0.00113969
	+---------------- Step 1905000 ----- CPU = 18148.5665 (sec) ----------------
	+TotEng = -3311.4547 KinEng = 620.7947 Temp = 287.6571
	+PotEng = -3932.2494 E_bond = 0.2361 E_angle = 1.6242
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.8819
	+E_coul = 27104.2986 E_long = -31736.2902 Press = -391.0350
	+Volume = 10739.4901
	+SHAKE stats (type/ave/delta) on step 1910000
	+ 2 0.95706 8.61314e-06
	+ 2 104.52 0.000527818
	+---------------- Step 1910000 ----- CPU = 18196.8505 (sec) ----------------
	+TotEng = -3347.6901 KinEng = 612.9644 Temp = 284.0288
	+PotEng = -3960.6545 E_bond = 2.6058 E_angle = 0.9025
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.8038
	+E_coul = 27104.2252 E_long = -31736.1918 Press = -1642.2574
	+Volume = 10947.7446
	+SHAKE stats (type/ave/delta) on step 1915000
	+ 2 0.957011 5.38254e-06
	+ 2 104.52 0.000493962
	+---------------- Step 1915000 ----- CPU = 18245.0595 (sec) ----------------
	+TotEng = -3339.9438 KinEng = 635.4252 Temp = 294.4365
	+PotEng = -3975.3691 E_bond = 2.8409 E_angle = 2.4007
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.3271
	+E_coul = 26951.5830 E_long = -31737.5208 Press = 546.7694
	+Volume = 11046.2342
	+SHAKE stats (type/ave/delta) on step 1920000
	+ 2 0.957003 6.73837e-06
	+ 2 104.52 0.000487341
	+---------------- Step 1920000 ----- CPU = 18293.2547 (sec) ----------------
	+TotEng = -3269.4937 KinEng = 658.2411 Temp = 305.0086
	+PotEng = -3927.7347 E_bond = 1.9845 E_angle = 2.4380
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.2565
	+E_coul = 27055.0969 E_long = -31735.5106 Press = 728.5068
	+Volume = 10832.7312
	+SHAKE stats (type/ave/delta) on step 1925000
	+ 2 0.956978 6.68442e-06
	+ 2 104.52 0.000657959
	+---------------- Step 1925000 ----- CPU = 18340.9450 (sec) ----------------
	+TotEng = -3329.8488 KinEng = 621.4757 Temp = 287.9727
	+PotEng = -3951.3245 E_bond = 0.5595 E_angle = 1.6438
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6665
	+E_coul = 27058.9863 E_long = -31737.1805 Press = -530.2923
	+Volume = 11063.1986
	+SHAKE stats (type/ave/delta) on step 1930000
	+ 2 0.957011 4.84113e-06
	+ 2 104.52 0.000477614
	+---------------- Step 1930000 ----- CPU = 18388.5946 (sec) ----------------
	+TotEng = -3371.5053 KinEng = 650.9721 Temp = 301.6404
	+PotEng = -4022.4774 E_bond = 0.6302 E_angle = 2.2228
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0510
	+E_coul = 26930.3554 E_long = -31735.7369 Press = -17.6381
	+Volume = 11040.9196
	+SHAKE stats (type/ave/delta) on step 1935000
	+ 2 0.95703 7.28535e-06
	+ 2 104.52 0.000573541
	+---------------- Step 1935000 ----- CPU = 18437.3731 (sec) ----------------
	+TotEng = -3241.2551 KinEng = 666.0673 Temp = 308.6350
	+PotEng = -3907.3224 E_bond = 2.7455 E_angle = 2.2689
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 656.8306
	+E_coul = 27168.4006 E_long = -31737.5681 Press = -1188.2598
	+Volume = 11030.5777
	+SHAKE stats (type/ave/delta) on step 1940000
	+ 2 0.957051 7.82625e-06
	+ 2 104.52 0.000507891
	+---------------- Step 1940000 ----- CPU = 18484.7941 (sec) ----------------
	+TotEng = -3325.7232 KinEng = 623.0256 Temp = 288.6908
	+PotEng = -3948.7488 E_bond = 0.6834 E_angle = 1.2674
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6518
	+E_coul = 27069.1768 E_long = -31738.5282 Press = -530.7905
	+Volume = 11051.2344
	+SHAKE stats (type/ave/delta) on step 1945000
	+ 2 0.957041 7.47425e-06
	+ 2 104.52 0.000414658
	+---------------- Step 1945000 ----- CPU = 18532.4577 (sec) ----------------
	+TotEng = -3327.9664 KinEng = 616.9613 Temp = 285.8808
	+PotEng = -3944.9277 E_bond = 0.9088 E_angle = 0.5895
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.0182
	+E_coul = 27055.8648 E_long = -31736.3090 Press = 604.8628
	+Volume = 10616.5594
	+SHAKE stats (type/ave/delta) on step 1950000
	+ 2 0.956999 7.69569e-06
	+ 2 104.52 0.000579507
	+---------------- Step 1950000 ----- CPU = 18580.2339 (sec) ----------------
	+TotEng = -3320.3166 KinEng = 657.1211 Temp = 304.4897
	+PotEng = -3977.4377 E_bond = 0.2219 E_angle = 2.9230
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5904
	+E_coul = 26997.4777 E_long = -31737.6507 Press = -54.7152
	+Volume = 11049.6384
	+SHAKE stats (type/ave/delta) on step 1955000
	+ 2 0.956976 1.216e-05
	+ 2 104.52 0.00153349
	+---------------- Step 1955000 ----- CPU = 18627.8147 (sec) ----------------
	+TotEng = -3264.6311 KinEng = 675.7439 Temp = 313.1189
	+PotEng = -3940.3751 E_bond = 2.0334 E_angle = 3.0291
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.2091
	+E_coul = 27031.6567 E_long = -31734.3033 Press = 764.6312
	+Volume = 10851.9400
	+SHAKE stats (type/ave/delta) on step 1960000
	+ 2 0.95699 8.48691e-06
	+ 2 104.52 0.00061512
	+---------------- Step 1960000 ----- CPU = 18676.5493 (sec) ----------------
	+TotEng = -3308.5195 KinEng = 631.8878 Temp = 292.7973
	+PotEng = -3940.4073 E_bond = 3.5486 E_angle = 1.6922
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3123
	+E_coul = 27055.0216 E_long = -31735.9821 Press = -283.2373
	+Volume = 10947.6073
	+SHAKE stats (type/ave/delta) on step 1965000
	+ 2 0.956978 6.27681e-06
	+ 2 104.52 0.000480132
	+---------------- Step 1965000 ----- CPU = 18723.0000 (sec) ----------------
	+TotEng = -3268.1285 KinEng = 663.9854 Temp = 307.6704
	+PotEng = -3932.1140 E_bond = 1.6907 E_angle = 1.1645
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.1699
	+E_coul = 27022.3486 E_long = -31738.4876 Press = 1009.0134
	+Volume = 11057.8622
	+SHAKE stats (type/ave/delta) on step 1970000
	+ 2 0.956956 5.40465e-06
	+ 2 104.52 0.000462651
	+---------------- Step 1970000 ----- CPU = 18769.8043 (sec) ----------------
	+TotEng = -3338.3301 KinEng = 634.6335 Temp = 294.0696
	+PotEng = -3972.9636 E_bond = 0.4771 E_angle = 1.9628
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7876
	+E_coul = 26979.6877 E_long = -31736.8788 Press = 485.1180
	+Volume = 11037.6740
	+SHAKE stats (type/ave/delta) on step 1975000
	+ 2 0.956982 7.50841e-06
	+ 2 104.52 0.000512176
	+---------------- Step 1975000 ----- CPU = 18816.8856 (sec) ----------------
	+TotEng = -3341.9239 KinEng = 633.8873 Temp = 293.7238
	+PotEng = -3975.8111 E_bond = 1.3391 E_angle = 1.6183
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0370
	+E_coul = 27015.0547 E_long = -31736.8602 Press = -513.8174
	+Volume = 11185.9876
	+SHAKE stats (type/ave/delta) on step 1980000
	+ 2 0.956966 5.44033e-06
	+ 2 104.52 0.000572872
	+---------------- Step 1980000 ----- CPU = 18864.8934 (sec) ----------------
	+TotEng = -3237.5420 KinEng = 671.5949 Temp = 311.1964
	+PotEng = -3909.1369 E_bond = 0.6658 E_angle = 1.8762
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3851
	+E_coul = 27104.5916 E_long = -31735.6555 Press = -332.6153
	+Volume = 10948.0469
	+SHAKE stats (type/ave/delta) on step 1985000
	+ 2 0.957027 6.15912e-06
	+ 2 104.52 0.000853542
	+---------------- Step 1985000 ----- CPU = 18913.1831 (sec) ----------------
	+TotEng = -3286.1743 KinEng = 641.4920 Temp = 297.2476
	+PotEng = -3927.6663 E_bond = 0.4656 E_angle = 3.8239
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7371
	+E_coul = 27066.3519 E_long = -31734.0448 Press = -140.7352
	+Volume = 11078.3293
	+SHAKE stats (type/ave/delta) on step 1990000
	+ 2 0.957034 6.57687e-06
	+ 2 104.52 0.000489643
	+---------------- Step 1990000 ----- CPU = 18961.4078 (sec) ----------------
	+TotEng = -3317.0576 KinEng = 657.8739 Temp = 304.8385
	+PotEng = -3974.9316 E_bond = 1.1331 E_angle = 1.3301
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9295
	+E_coul = 27001.5772 E_long = -31737.9014 Press = 91.4296
	+Volume = 11088.3398
	+SHAKE stats (type/ave/delta) on step 1995000
	+ 2 0.95701 4.7425e-06
	+ 2 104.52 0.000433122
	+---------------- Step 1995000 ----- CPU = 19009.9402 (sec) ----------------
	+TotEng = -3309.0458 KinEng = 648.9564 Temp = 300.7064
	+PotEng = -3958.0022 E_bond = 0.7988 E_angle = 1.5072
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4452
	+E_coul = 26985.5850 E_long = -31738.3385 Press = 992.1787
	+Volume = 11022.3168
	+SHAKE stats (type/ave/delta) on step 2000000
	+ 2 0.957033 1.14314e-05
	+ 2 104.52 0.00119721
	+---------------- Step 2000000 ----- CPU = 19058.3472 (sec) ----------------
	+TotEng = -3338.8039 KinEng = 651.6728 Temp = 301.9651
	+PotEng = -3990.4767 E_bond = 0.1786 E_angle = 2.6130
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5196
	+E_coul = 27031.4670 E_long = -31738.2549 Press = -826.9246
	+Volume = 10865.5761
	+SHAKE stats (type/ave/delta) on step 2005000
	+ 2 0.956986 9.92551e-06
	+ 2 104.52 0.000898676
	+---------------- Step 2005000 ----- CPU = 19103.6213 (sec) ----------------
	+TotEng = -3276.5089 KinEng = 663.3352 Temp = 307.3691
	+PotEng = -3939.8441 E_bond = 0.6140 E_angle = 1.5074
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.1739
	+E_coul = 26992.3377 E_long = -31738.4772 Press = 1236.5333
	+Volume = 11126.2839
	+SHAKE stats (type/ave/delta) on step 2010000
	+ 2 0.956981 5.60134e-06
	+ 2 104.52 0.000505603
	+---------------- Step 2010000 ----- CPU = 19148.9602 (sec) ----------------
	+TotEng = -3275.8646 KinEng = 649.1820 Temp = 300.8109
	+PotEng = -3925.0466 E_bond = 0.5735 E_angle = 1.5014
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.1899
	+E_coul = 27042.9860 E_long = -31739.2974 Press = 948.7912
	+Volume = 10880.4769
	+SHAKE stats (type/ave/delta) on step 2015000
	+ 2 0.956975 8.4519e-06
	+ 2 104.52 0.000597865
	+---------------- Step 2015000 ----- CPU = 19194.0490 (sec) ----------------
	+TotEng = -3376.4282 KinEng = 606.9883 Temp = 281.2597
	+PotEng = -3983.4166 E_bond = 0.2913 E_angle = 1.5534
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.6653
	+E_coul = 26971.5780 E_long = -31737.5046 Press = 279.2555
	+Volume = 11072.4414
	+SHAKE stats (type/ave/delta) on step 2020000
	+ 2 0.957002 4.63307e-06
	+ 2 104.52 0.000452049
	+---------------- Step 2020000 ----- CPU = 19240.3804 (sec) ----------------
	+TotEng = -3320.2395 KinEng = 639.3293 Temp = 296.2455
	+PotEng = -3959.5688 E_bond = 0.8911 E_angle = 1.5694
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9325
	+E_coul = 27042.6631 E_long = -31738.6250 Press = -235.2539
	+Volume = 10950.7492
	+SHAKE stats (type/ave/delta) on step 2025000
	+ 2 0.956987 1.35275e-05
	+ 2 104.52 0.0011688
	+---------------- Step 2025000 ----- CPU = 19286.6688 (sec) ----------------
	+TotEng = -3277.1020 KinEng = 634.0404 Temp = 293.7948
	+PotEng = -3911.1424 E_bond = 2.2569 E_angle = 1.4463
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9536
	+E_coul = 27080.0650 E_long = -31739.8642 Press = 1116.5121
	+Volume = 10807.1391
	+SHAKE stats (type/ave/delta) on step 2030000
	+ 2 0.956976 5.22908e-06
	+ 2 104.52 0.000378366
	+---------------- Step 2030000 ----- CPU = 19335.0838 (sec) ----------------
	+TotEng = -3333.0836 KinEng = 654.2407 Temp = 303.1550
	+PotEng = -3987.3243 E_bond = 1.1288 E_angle = 1.2261
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9868
	+E_coul = 26998.5037 E_long = -31734.1696 Press = -624.6502
	+Volume = 11164.3265
	+SHAKE stats (type/ave/delta) on step 2035000
	+ 2 0.956996 7.66432e-06
	+ 2 104.52 0.00050343
	+---------------- Step 2035000 ----- CPU = 19383.0334 (sec) ----------------
	+TotEng = -3297.8287 KinEng = 641.4121 Temp = 297.2106
	+PotEng = -3939.2408 E_bond = 1.2095 E_angle = 1.3809
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7264
	+E_coul = 26998.5150 E_long = -31737.0726 Press = 1245.8494
	+Volume = 10992.9062
	+SHAKE stats (type/ave/delta) on step 2040000
	+ 2 0.956994 6.35607e-06
	+ 2 104.52 0.000570012
	+---------------- Step 2040000 ----- CPU = 19430.1079 (sec) ----------------
	+TotEng = -3233.6381 KinEng = 699.5078 Temp = 324.1303
	+PotEng = -3933.1459 E_bond = 1.3633 E_angle = 1.3288
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3490
	+E_coul = 27071.2297 E_long = -31736.4167 Press = 344.2476
	+Volume = 10953.3475
	+SHAKE stats (type/ave/delta) on step 2045000
	+ 2 0.957025 5.74219e-06
	+ 2 104.52 0.000416179
	+---------------- Step 2045000 ----- CPU = 19477.4213 (sec) ----------------
	+TotEng = -3272.4951 KinEng = 645.4685 Temp = 299.0902
	+PotEng = -3917.9637 E_bond = 0.3431 E_angle = 1.7647
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.9749
	+E_coul = 27111.1138 E_long = -31738.1602 Press = -540.5494
	+Volume = 10932.3781
	+SHAKE stats (type/ave/delta) on step 2050000
	+ 2 0.956999 5.70922e-06
	+ 2 104.52 0.000407692
	+---------------- Step 2050000 ----- CPU = 19525.4067 (sec) ----------------
	+TotEng = -3271.4469 KinEng = 636.2323 Temp = 294.8104
	+PotEng = -3907.6792 E_bond = 0.7360 E_angle = 1.4134
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.2741
	+E_coul = 27116.8138 E_long = -31737.9165 Press = -465.1142
	+Volume = 11258.9620
	+SHAKE stats (type/ave/delta) on step 2055000
	+ 2 0.956979 6.82178e-06
	+ 2 104.52 0.000508389
	+---------------- Step 2055000 ----- CPU = 19573.8658 (sec) ----------------
	+TotEng = -3233.6244 KinEng = 681.6684 Temp = 315.8641
	+PotEng = -3915.2928 E_bond = 1.6679 E_angle = 2.0495
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.1845
	+E_coul = 27141.1656 E_long = -31737.3603 Press = -214.2213
	+Volume = 10668.4942
	+SHAKE stats (type/ave/delta) on step 2060000
	+ 2 0.956982 1.04228e-05
	+ 2 104.52 0.000911313
	+---------------- Step 2060000 ----- CPU = 19621.6740 (sec) ----------------
	+TotEng = -3235.5520 KinEng = 686.6353 Temp = 318.1656
	+PotEng = -3922.1873 E_bond = 0.4376 E_angle = 0.4875
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1524
	+E_coul = 27086.1996 E_long = -31739.4643 Press = -162.3332
	+Volume = 11101.2497
	+SHAKE stats (type/ave/delta) on step 2065000
	+ 2 0.956948 5.17018e-06
	+ 2 104.52 0.00045293
	+---------------- Step 2065000 ----- CPU = 19669.6657 (sec) ----------------
	+TotEng = -3290.4359 KinEng = 663.6591 Temp = 307.5192
	+PotEng = -3954.0950 E_bond = 1.5997 E_angle = 0.8790
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5463
	+E_coul = 27028.5017 E_long = -31738.6219 Press = 154.5374
	+Volume = 11099.9248
	+SHAKE stats (type/ave/delta) on step 2070000
	+ 2 0.957011 5.38749e-06
	+ 2 104.52 0.000414238
	+---------------- Step 2070000 ----- CPU = 19715.8782 (sec) ----------------
	+TotEng = -3306.4723 KinEng = 663.2714 Temp = 307.3395
	+PotEng = -3969.7437 E_bond = 0.7878 E_angle = 0.9632
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5043
	+E_coul = 26991.1388 E_long = -31735.1378 Press = 432.9307
	+Volume = 11004.0755
	+SHAKE stats (type/ave/delta) on step 2075000
	+ 2 0.956973 4.94026e-06
	+ 2 104.52 0.00040874
	+---------------- Step 2075000 ----- CPU = 19762.6821 (sec) ----------------
	+TotEng = -3262.1671 KinEng = 609.1078 Temp = 282.2418
	+PotEng = -3871.2749 E_bond = 0.5834 E_angle = 2.2190
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.6084
	+E_coul = 27162.1590 E_long = -31732.8447 Press = -314.5225
	+Volume = 11030.6751
	+SHAKE stats (type/ave/delta) on step 2080000
	+ 2 0.956944 6.10331e-06
	+ 2 104.52 0.000514957
	+---------------- Step 2080000 ----- CPU = 19810.8662 (sec) ----------------
	+TotEng = -3272.7655 KinEng = 650.9092 Temp = 301.6113
	+PotEng = -3923.6747 E_bond = 0.0707 E_angle = 1.1610
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6955
	+E_coul = 27049.8265 E_long = -31738.4282 Press = 768.5741
	+Volume = 10927.7605
	+SHAKE stats (type/ave/delta) on step 2085000
	+ 2 0.957002 7.25198e-06
	+ 2 104.52 0.000529256
	+---------------- Step 2085000 ----- CPU = 19859.7333 (sec) ----------------
	+TotEng = -3281.1454 KinEng = 619.6945 Temp = 287.1473
	+PotEng = -3900.8399 E_bond = 1.1070 E_angle = 2.8000
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3546
	+E_coul = 27120.4206 E_long = -31737.5221 Press = -154.0545
	+Volume = 10972.7950
	+SHAKE stats (type/ave/delta) on step 2090000
	+ 2 0.956936 1.47767e-05
	+ 2 104.52 0.00108554
	+---------------- Step 2090000 ----- CPU = 19908.8817 (sec) ----------------
	+TotEng = -3302.0930 KinEng = 642.1813 Temp = 297.5670
	+PotEng = -3944.2743 E_bond = 0.6030 E_angle = 1.7903
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2160
	+E_coul = 27103.8954 E_long = -31740.7790 Press = -1119.0600
	+Volume = 11095.9380
	+SHAKE stats (type/ave/delta) on step 2095000
	+ 2 0.956959 6.96884e-06
	+ 2 104.52 0.000622127
	+---------------- Step 2095000 ----- CPU = 19956.9536 (sec) ----------------
	+TotEng = -3189.3338 KinEng = 654.9500 Temp = 303.4836
	+PotEng = -3844.2838 E_bond = 1.1135 E_angle = 1.7955
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.3118
	+E_coul = 27204.2093 E_long = -31736.7138 Press = -514.2800
	+Volume = 11083.8060
	+SHAKE stats (type/ave/delta) on step 2100000
	+ 2 0.956979 5.07322e-06
	+ 2 104.52 0.000615103
	+---------------- Step 2100000 ----- CPU = 20005.7425 (sec) ----------------
	+TotEng = -3287.5210 KinEng = 681.8768 Temp = 315.9607
	+PotEng = -3969.3979 E_bond = 0.2870 E_angle = 1.9300
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.5446
	+E_coul = 27043.6286 E_long = -31735.7880 Press = -413.3333
	+Volume = 11000.4286
	+SHAKE stats (type/ave/delta) on step 2105000
	+ 2 0.957026 9.04336e-06
	+ 2 104.52 0.000501992
	+---------------- Step 2105000 ----- CPU = 20053.2857 (sec) ----------------
	+TotEng = -3241.8813 KinEng = 667.2425 Temp = 309.1796
	+PotEng = -3909.1237 E_bond = 1.7366 E_angle = 2.5910
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8766
	+E_coul = 27065.5907 E_long = -31738.9187 Press = 867.0908
	+Volume = 10918.3228
	+SHAKE stats (type/ave/delta) on step 2110000
	+ 2 0.957028 1.98762e-05
	+ 2 104.52 0.00142427
	+---------------- Step 2110000 ----- CPU = 20102.0142 (sec) ----------------
	+TotEng = -3268.8078 KinEng = 665.5042 Temp = 308.3741
	+PotEng = -3934.3120 E_bond = 1.9327 E_angle = 1.2948
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7268
	+E_coul = 27044.2345 E_long = -31736.5008 Press = 567.4897
	+Volume = 10788.4492
	+SHAKE stats (type/ave/delta) on step 2115000
	+ 2 0.956982 7.21593e-06
	+ 2 104.52 0.000710691
	+---------------- Step 2115000 ----- CPU = 20150.4450 (sec) ----------------
	+TotEng = -3252.0067 KinEng = 667.7603 Temp = 309.4195
	+PotEng = -3919.7670 E_bond = 0.6100 E_angle = 2.0363
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.9924
	+E_coul = 27142.0436 E_long = -31735.4493 Press = -1040.2239
	+Volume = 11060.5154
	+SHAKE stats (type/ave/delta) on step 2120000
	+ 2 0.95702 6.05763e-06
	+ 2 104.52 0.000493375
	+---------------- Step 2120000 ----- CPU = 20198.1650 (sec) ----------------
	+TotEng = -3251.5119 KinEng = 676.6157 Temp = 313.5229
	+PotEng = -3928.1276 E_bond = 1.1879 E_angle = 1.1231
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6958
	+E_coul = 27038.4768 E_long = -31732.6113 Press = 458.1767
	+Volume = 11134.4462
	+SHAKE stats (type/ave/delta) on step 2125000
	+ 2 0.956966 8.13861e-06
	+ 2 104.52 0.000748499
	+---------------- Step 2125000 ----- CPU = 20245.3642 (sec) ----------------
	+TotEng = -3303.5851 KinEng = 677.2868 Temp = 313.8338
	+PotEng = -3980.8719 E_bond = 0.6385 E_angle = 2.2926
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4964
	+E_coul = 26964.0786 E_long = -31736.3780 Press = 611.6923
	+Volume = 11050.8254
	+SHAKE stats (type/ave/delta) on step 2130000
	+ 2 0.957029 1.2768e-05
	+ 2 104.52 0.00112209
	+---------------- Step 2130000 ----- CPU = 20291.2426 (sec) ----------------
	+TotEng = -3197.9831 KinEng = 698.1501 Temp = 323.5012
	+PotEng = -3896.1332 E_bond = 0.6354 E_angle = 2.4860
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5102
	+E_coul = 27089.3573 E_long = -31736.1221 Press = 556.0986
	+Volume = 11102.4422
	+SHAKE stats (type/ave/delta) on step 2135000
	+ 2 0.95696 6.05079e-06
	+ 2 104.52 0.000488414
	+---------------- Step 2135000 ----- CPU = 20337.2121 (sec) ----------------
	+TotEng = -3293.6827 KinEng = 621.1522 Temp = 287.8228
	+PotEng = -3914.8349 E_bond = 0.3172 E_angle = 1.4180
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2547
	+E_coul = 27049.0227 E_long = -31734.8476 Press = 1012.9126
	+Volume = 10813.5303
	+SHAKE stats (type/ave/delta) on step 2140000
	+ 2 0.956966 4.76881e-06
	+ 2 104.52 0.000432965
	+---------------- Step 2140000 ----- CPU = 20382.0633 (sec) ----------------
	+TotEng = -3290.0084 KinEng = 638.8968 Temp = 296.0451
	+PotEng = -3928.9052 E_bond = 0.9558 E_angle = 2.7360
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.2393
	+E_coul = 27091.8355 E_long = -31738.6717 Press = -176.5957
	+Volume = 10897.8525
	+SHAKE stats (type/ave/delta) on step 2145000
	+ 2 0.956928 5.35552e-06
	+ 2 104.52 0.00054203
	+---------------- Step 2145000 ----- CPU = 20426.4427 (sec) ----------------
	+TotEng = -3244.5867 KinEng = 644.1071 Temp = 298.4594
	+PotEng = -3888.6938 E_bond = 0.1297 E_angle = 0.7319
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.8811
	+E_coul = 27136.7942 E_long = -31735.2306 Press = -227.9857
	+Volume = 11092.2877
	+SHAKE stats (type/ave/delta) on step 2150000
	+ 2 0.956965 6.24372e-06
	+ 2 104.52 0.000486739
	+---------------- Step 2150000 ----- CPU = 20471.9683 (sec) ----------------
	+TotEng = -3289.9806 KinEng = 679.6605 Temp = 314.9337
	+PotEng = -3969.6411 E_bond = 0.7061 E_angle = 1.8213
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5626
	+E_coul = 27009.2020 E_long = -31735.9331 Press = 136.6924
	+Volume = 11115.4344
	+SHAKE stats (type/ave/delta) on step 2155000
	+ 2 0.957016 6.07932e-06
	+ 2 104.52 0.000429598
	+---------------- Step 2155000 ----- CPU = 20520.0328 (sec) ----------------
	+TotEng = -3272.6039 KinEng = 631.1520 Temp = 292.4564
	+PotEng = -3903.7559 E_bond = 0.4308 E_angle = 1.0178
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4066
	+E_coul = 27100.4068 E_long = -31734.0178 Press = 258.9165
	+Volume = 10905.5975
	+SHAKE stats (type/ave/delta) on step 2160000
	+ 2 0.956949 7.62147e-06
	+ 2 104.52 0.000504499
	+---------------- Step 2160000 ----- CPU = 20568.2971 (sec) ----------------
	+TotEng = -3286.1642 KinEng = 621.1290 Temp = 287.8120
	+PotEng = -3907.2932 E_bond = 1.2285 E_angle = 2.2815
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8650
	+E_coul = 27069.6932 E_long = -31736.3614 Press = 514.9692
	+Volume = 11099.8765
	+SHAKE stats (type/ave/delta) on step 2165000
	+ 2 0.957038 4.44542e-06
	+ 2 104.52 0.000412884
	+---------------- Step 2165000 ----- CPU = 20617.0123 (sec) ----------------
	+TotEng = -3266.2856 KinEng = 651.2900 Temp = 301.7877
	+PotEng = -3917.5756 E_bond = 0.0580 E_angle = 1.2364
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1624
	+E_coul = 27050.9956 E_long = -31734.0280 Press = 1142.3026
	+Volume = 10863.9628
	+SHAKE stats (type/ave/delta) on step 2170000
	+ 2 0.957054 5.22967e-06
	+ 2 104.52 0.000480017
	+---------------- Step 2170000 ----- CPU = 20665.8253 (sec) ----------------
	+TotEng = -3272.9273 KinEng = 675.8234 Temp = 313.1557
	+PotEng = -3948.7506 E_bond = 0.8222 E_angle = 2.5224
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3045
	+E_coul = 27065.0106 E_long = -31734.4103 Press = -399.8811
	+Volume = 11090.4381
	+SHAKE stats (type/ave/delta) on step 2175000
	+ 2 0.956982 4.94784e-06
	+ 2 104.52 0.000392245
	+---------------- Step 2175000 ----- CPU = 20713.2448 (sec) ----------------
	+TotEng = -3266.1540 KinEng = 637.6785 Temp = 295.4805
	+PotEng = -3903.8324 E_bond = 0.5856 E_angle = 1.0879
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.2844
	+E_coul = 27164.9715 E_long = -31737.7619 Press = -956.2105
	+Volume = 11002.4208
	+SHAKE stats (type/ave/delta) on step 2180000
	+ 2 0.956987 9.19998e-06
	+ 2 104.52 0.00079501
	+---------------- Step 2180000 ----- CPU = 20760.7640 (sec) ----------------
	+TotEng = -3317.9472 KinEng = 639.3141 Temp = 296.2384
	+PotEng = -3957.2613 E_bond = 0.6007 E_angle = 1.4514
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2271
	+E_coul = 27046.8431 E_long = -31739.3837 Press = -214.9931
	+Volume = 11034.7589
	+SHAKE stats (type/ave/delta) on step 2185000
	+ 2 0.957003 5.91898e-06
	+ 2 104.52 0.000498249
	+---------------- Step 2185000 ----- CPU = 20809.2151 (sec) ----------------
	+TotEng = -3327.0166 KinEng = 635.7150 Temp = 294.5707
	+PotEng = -3962.7315 E_bond = 1.7686 E_angle = 1.8819
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.4634
	+E_coul = 27034.7576 E_long = -31738.6031 Press = -268.1233
	+Volume = 11044.5061
	+SHAKE stats (type/ave/delta) on step 2190000
	+ 2 0.957003 1.53275e-05
	+ 2 104.52 0.00175724
	+---------------- Step 2190000 ----- CPU = 20856.7820 (sec) ----------------
	+TotEng = -3320.4345 KinEng = 671.3130 Temp = 311.0658
	+PotEng = -3991.7475 E_bond = 2.6866 E_angle = 0.4724
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.9522
	+E_coul = 26973.5280 E_long = -31737.3867 Press = 532.8270
	+Volume = 10817.5013
	+SHAKE stats (type/ave/delta) on step 2195000
	+ 2 0.956958 7.19369e-06
	+ 2 104.52 0.000731135
	+---------------- Step 2195000 ----- CPU = 20904.5214 (sec) ----------------
	+TotEng = -3294.8474 KinEng = 657.1361 Temp = 304.4966
	+PotEng = -3951.9835 E_bond = 0.4338 E_angle = 1.2635
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3162
	+E_coul = 27044.6057 E_long = -31734.6028 Press = -628.9591
	+Volume = 11347.6522
	+SHAKE stats (type/ave/delta) on step 2200000
	+ 2 0.957036 4.53987e-06
	+ 2 104.52 0.000380317
	+---------------- Step 2200000 ----- CPU = 20952.4474 (sec) ----------------
	+TotEng = -3314.6488 KinEng = 632.8135 Temp = 293.2263
	+PotEng = -3947.4623 E_bond = 1.0934 E_angle = 1.8395
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2157
	+E_coul = 27015.0773 E_long = -31737.6882 Press = 608.4468
	+Volume = 11019.8283
	+SHAKE stats (type/ave/delta) on step 2205000
	+ 2 0.957005 6.15414e-06
	+ 2 104.52 0.000479957
	+---------------- Step 2205000 ----- CPU = 21000.5588 (sec) ----------------
	+TotEng = -3239.6451 KinEng = 675.7127 Temp = 313.1044
	+PotEng = -3915.3578 E_bond = 2.6551 E_angle = 1.1257
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.6816
	+E_coul = 27122.4983 E_long = -31737.3185 Press = -662.9655
	+Volume = 10948.1892
	+SHAKE stats (type/ave/delta) on step 2210000
	+ 2 0.957039 9.45652e-06
	+ 2 104.52 0.000830135
	+---------------- Step 2210000 ----- CPU = 21048.9573 (sec) ----------------
	+TotEng = -3280.3908 KinEng = 652.7087 Temp = 302.4451
	+PotEng = -3933.0995 E_bond = 3.7132 E_angle = 0.9099
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1792
	+E_coul = 27086.4879 E_long = -31734.3897 Press = -782.5441
	+Volume = 11051.2318
	+SHAKE stats (type/ave/delta) on step 2215000
	+ 2 0.956987 7.15381e-06
	+ 2 104.52 0.000736267
	+---------------- Step 2215000 ----- CPU = 21096.9820 (sec) ----------------
	+TotEng = -3270.8423 KinEng = 632.7816 Temp = 293.2115
	+PotEng = -3903.6239 E_bond = 1.1865 E_angle = 0.6571
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.1570
	+E_coul = 27054.8842 E_long = -31736.5087 Press = 1407.9303
	+Volume = 10822.9341
	+SHAKE stats (type/ave/delta) on step 2220000
	+ 2 0.956947 5.19294e-06
	+ 2 104.52 0.000443711
	+---------------- Step 2220000 ----- CPU = 21144.9085 (sec) ----------------
	+TotEng = -3273.8395 KinEng = 618.8056 Temp = 286.7354
	+PotEng = -3892.6451 E_bond = 1.3302 E_angle = 1.8402
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3363
	+E_coul = 27121.3066 E_long = -31733.4584 Press = 185.5441
	+Volume = 10937.0451
	+SHAKE stats (type/ave/delta) on step 2225000
	+ 2 0.957015 8.88246e-06
	+ 2 104.52 0.000814162
	+---------------- Step 2225000 ----- CPU = 21192.2360 (sec) ----------------
	+TotEng = -3355.7500 KinEng = 622.2403 Temp = 288.3270
	+PotEng = -3977.9904 E_bond = 0.8435 E_angle = 0.5897
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4522
	+E_coul = 26988.7628 E_long = -31736.6385 Press = -88.1458
	+Volume = 11197.6972
	+SHAKE stats (type/ave/delta) on step 2230000
	+ 2 0.956966 4.2675e-06
	+ 2 104.52 0.000374729
	+---------------- Step 2230000 ----- CPU = 21239.7664 (sec) ----------------
	+TotEng = -3340.9118 KinEng = 629.4039 Temp = 291.6463
	+PotEng = -3970.3157 E_bond = 0.5177 E_angle = 2.1909
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2565
	+E_coul = 27055.2136 E_long = -31736.4945 Press = -713.0786
	+Volume = 10846.5685
	+SHAKE stats (type/ave/delta) on step 2235000
	+ 2 0.957022 8.81386e-06
	+ 2 104.52 0.00058838
	+---------------- Step 2235000 ----- CPU = 21287.3847 (sec) ----------------
	+TotEng = -3312.1637 KinEng = 668.4165 Temp = 309.7236
	+PotEng = -3980.5802 E_bond = 0.2461 E_angle = 1.2266
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1102
	+E_coul = 26983.1306 E_long = -31736.2938 Press = 665.8778
	+Volume = 10814.5630
	+SHAKE stats (type/ave/delta) on step 2240000
	+ 2 0.95704 1.06728e-05
	+ 2 104.52 0.000678074
	+---------------- Step 2240000 ----- CPU = 21335.7327 (sec) ----------------
	+TotEng = -3293.5311 KinEng = 651.4771 Temp = 301.8744
	+PotEng = -3945.0082 E_bond = 2.0080 E_angle = 1.9256
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6706
	+E_coul = 27071.1065 E_long = -31739.7188 Press = -491.1946
	+Volume = 11045.1366
	+SHAKE stats (type/ave/delta) on step 2245000
	+ 2 0.956987 5.29612e-06
	+ 2 104.52 0.00043066
	+---------------- Step 2245000 ----- CPU = 21383.3355 (sec) ----------------
	+TotEng = -3238.2400 KinEng = 640.6319 Temp = 296.8491
	+PotEng = -3878.8719 E_bond = 1.4058 E_angle = 2.9383
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.5683
	+E_coul = 27175.3988 E_long = -31733.1830 Press = -1089.1387
	+Volume = 11226.9158
	+SHAKE stats (type/ave/delta) on step 2250000
	+ 2 0.956973 4.59917e-06
	+ 2 104.52 0.000375651
	+---------------- Step 2250000 ----- CPU = 21431.1082 (sec) ----------------
	+TotEng = -3255.8854 KinEng = 630.5709 Temp = 292.1871
	+PotEng = -3886.4563 E_bond = 1.6758 E_angle = 1.0710
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.5268
	+E_coul = 27147.0518 E_long = -31735.7818 Press = -945.5488
	+Volume = 11275.1501
	+SHAKE stats (type/ave/delta) on step 2255000
	+ 2 0.956939 9.67457e-06
	+ 2 104.52 0.000872883
	+---------------- Step 2255000 ----- CPU = 21477.1219 (sec) ----------------
	+TotEng = -3240.1982 KinEng = 664.5739 Temp = 307.9431
	+PotEng = -3904.7721 E_bond = 0.4312 E_angle = 1.0194
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 630.8492
	+E_coul = 27200.1352 E_long = -31737.2072 Press = -1687.2300
	+Volume = 11021.2675
	+SHAKE stats (type/ave/delta) on step 2260000
	+ 2 0.95703 1.29798e-05
	+ 2 104.52 0.000648982
	+---------------- Step 2260000 ----- CPU = 21522.4420 (sec) ----------------
	+TotEng = -3282.9730 KinEng = 631.7931 Temp = 292.7534
	+PotEng = -3914.7661 E_bond = 0.2268 E_angle = 2.7072
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2744
	+E_coul = 27078.1758 E_long = -31734.1503 Press = 54.1039
	+Volume = 10922.9634
	+SHAKE stats (type/ave/delta) on step 2265000
	+ 2 0.957035 7.42468e-06
	+ 2 104.52 0.000545054
	+---------------- Step 2265000 ----- CPU = 21567.9080 (sec) ----------------
	+TotEng = -3301.7104 KinEng = 653.1486 Temp = 302.6489
	+PotEng = -3954.8591 E_bond = 0.2881 E_angle = 2.9493
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.6599
	+E_coul = 27087.7145 E_long = -31736.4709 Press = -1186.7152
	+Volume = 11170.4930
	+SHAKE stats (type/ave/delta) on step 2270000
	+ 2 0.957024 5.52326e-06
	+ 2 104.52 0.000443451
	+---------------- Step 2270000 ----- CPU = 21613.6141 (sec) ----------------
	+TotEng = -3276.3431 KinEng = 655.3466 Temp = 303.6674
	+PotEng = -3931.6897 E_bond = 0.9047 E_angle = 1.3519
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.4984
	+E_coul = 27024.4585 E_long = -31736.9032 Press = 1610.4770
	+Volume = 10609.9167
	+SHAKE stats (type/ave/delta) on step 2275000
	+ 2 0.956992 6.51295e-06
	+ 2 104.52 0.00078878
	+---------------- Step 2275000 ----- CPU = 21659.3208 (sec) ----------------
	+TotEng = -3291.9280 KinEng = 656.6596 Temp = 304.2758
	+PotEng = -3948.5875 E_bond = 0.3875 E_angle = 1.3777
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.5863
	+E_coul = 27067.6736 E_long = -31737.6127 Press = -224.7311
	+Volume = 10948.0592
	+SHAKE stats (type/ave/delta) on step 2280000
	+ 2 0.956976 1.00514e-05
	+ 2 104.52 0.000610357
	+---------------- Step 2280000 ----- CPU = 21707.4904 (sec) ----------------
	+TotEng = -3316.6588 KinEng = 666.2796 Temp = 308.7334
	+PotEng = -3982.9384 E_bond = 0.8079 E_angle = 0.5722
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4979
	+E_coul = 27013.4251 E_long = -31738.2415 Press = -698.5822
	+Volume = 11131.2260
	+SHAKE stats (type/ave/delta) on step 2285000
	+ 2 0.956969 5.29663e-06
	+ 2 104.52 0.000496851
	+---------------- Step 2285000 ----- CPU = 21754.5157 (sec) ----------------
	+TotEng = -3277.8060 KinEng = 651.2660 Temp = 301.7766
	+PotEng = -3929.0719 E_bond = 0.5906 E_angle = 1.7032
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1332
	+E_coul = 27055.2896 E_long = -31733.7885 Press = 58.8377
	+Volume = 11168.5988
	+SHAKE stats (type/ave/delta) on step 2290000
	+ 2 0.956987 1.54635e-05
	+ 2 104.52 0.00140327
	+---------------- Step 2290000 ----- CPU = 21801.5926 (sec) ----------------
	+TotEng = -3267.9925 KinEng = 649.9538 Temp = 301.1685
	+PotEng = -3917.9463 E_bond = 0.9597 E_angle = 1.3229
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6025
	+E_coul = 27105.0128 E_long = -31736.8441 Press = -84.0372
	+Volume = 10847.6606
	+SHAKE stats (type/ave/delta) on step 2295000
	+ 2 0.957012 9.78794e-06
	+ 2 104.52 0.00083845
	+---------------- Step 2295000 ----- CPU = 21849.5624 (sec) ----------------
	+TotEng = -3257.6843 KinEng = 630.7442 Temp = 292.2674
	+PotEng = -3888.4285 E_bond = 0.6379 E_angle = 1.3116
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.0510
	+E_coul = 27153.2627 E_long = -31738.6917 Press = -155.5156
	+Volume = 10913.0700
	+SHAKE stats (type/ave/delta) on step 2300000
	+ 2 0.956953 4.976e-06
	+ 2 104.52 0.0005661
	+---------------- Step 2300000 ----- CPU = 21897.7477 (sec) ----------------
	+TotEng = -3290.0187 KinEng = 656.3824 Temp = 304.1474
	+PotEng = -3946.4011 E_bond = 0.1122 E_angle = 2.6029
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8571
	+E_coul = 27092.0043 E_long = -31735.9775 Press = -987.7793
	+Volume = 10967.0908
	+SHAKE stats (type/ave/delta) on step 2305000
	+ 2 0.956934 8.14907e-06
	+ 2 104.52 0.000871308
	+---------------- Step 2305000 ----- CPU = 21946.1602 (sec) ----------------
	+TotEng = -3224.3595 KinEng = 661.4308 Temp = 306.4867
	+PotEng = -3885.7903 E_bond = 0.2302 E_angle = 2.4210
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 642.5722
	+E_coul = 27205.2238 E_long = -31736.2375 Press = -1501.8498
	+Volume = 11108.9386
	+SHAKE stats (type/ave/delta) on step 2310000
	+ 2 0.957031 7.64921e-06
	+ 2 104.52 0.000755676
	+---------------- Step 2310000 ----- CPU = 21993.6880 (sec) ----------------
	+TotEng = -3357.6972 KinEng = 610.4385 Temp = 282.8584
	+PotEng = -3968.1357 E_bond = 0.8202 E_angle = 0.7568
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.6377
	+E_coul = 27041.2717 E_long = -31738.6221 Press = -538.1882
	+Volume = 11094.5928
	+SHAKE stats (type/ave/delta) on step 2315000
	+ 2 0.95692 6.27253e-06
	+ 2 104.52 0.000453879
	+---------------- Step 2315000 ----- CPU = 22042.1586 (sec) ----------------
	+TotEng = -3341.3473 KinEng = 640.4876 Temp = 296.7822
	+PotEng = -3981.8349 E_bond = 0.0952 E_angle = 1.1038
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2288
	+E_coul = 26996.7984 E_long = -31735.0611 Press = -109.7200
	+Volume = 11072.4413
	+SHAKE stats (type/ave/delta) on step 2320000
	+ 2 0.957083 8.13305e-06
	+ 2 104.52 0.000781041
	+---------------- Step 2320000 ----- CPU = 22090.4636 (sec) ----------------
	+TotEng = -3256.3365 KinEng = 682.7237 Temp = 316.3531
	+PotEng = -3939.0603 E_bond = 0.6076 E_angle = 0.9394
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.0266
	+E_coul = 27084.1947 E_long = -31732.8285 Press = -694.4769
	+Volume = 11143.2988
	+SHAKE stats (type/ave/delta) on step 2325000
	+ 2 0.957039 5.90568e-06
	+ 2 104.52 0.000460353
	+---------------- Step 2325000 ----- CPU = 22138.3115 (sec) ----------------
	+TotEng = -3265.9504 KinEng = 688.0735 Temp = 318.8321
	+PotEng = -3954.0239 E_bond = 0.5792 E_angle = 1.3432
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0357
	+E_coul = 27040.2447 E_long = -31736.2267 Press = 157.0943
	+Volume = 10865.7861
	+SHAKE stats (type/ave/delta) on step 2330000
	+ 2 0.956974 7.36079e-06
	+ 2 104.52 0.000704208
	+---------------- Step 2330000 ----- CPU = 22186.9769 (sec) ----------------
	+TotEng = -3310.4298 KinEng = 640.3671 Temp = 296.7264
	+PotEng = -3950.7968 E_bond = 0.3421 E_angle = 0.3403
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5687
	+E_coul = 27031.8932 E_long = -31737.9412 Press = 62.4059
	+Volume = 11092.6754
	+SHAKE stats (type/ave/delta) on step 2335000
	+ 2 0.957011 1.51794e-05
	+ 2 104.52 0.000898295
	+---------------- Step 2335000 ----- CPU = 22234.4596 (sec) ----------------
	+TotEng = -3338.1237 KinEng = 638.7919 Temp = 295.9965
	+PotEng = -3976.9156 E_bond = 0.2284 E_angle = 2.0150
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.0607
	+E_coul = 26947.6788 E_long = -31737.8985 Press = 1257.9914
	+Volume = 11012.4863
	+SHAKE stats (type/ave/delta) on step 2340000
	+ 2 0.956991 7.73991e-06
	+ 2 104.52 0.00068234
	+---------------- Step 2340000 ----- CPU = 22282.4872 (sec) ----------------
	+TotEng = -3323.6928 KinEng = 651.1610 Temp = 301.7279
	+PotEng = -3974.8539 E_bond = 0.4296 E_angle = 0.6769
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.2428
	+E_coul = 27047.3574 E_long = -31739.5605 Press = -703.6167
	+Volume = 11067.8711
	+SHAKE stats (type/ave/delta) on step 2345000
	+ 2 0.956998 1.061e-05
	+ 2 104.52 0.00097183
	+---------------- Step 2345000 ----- CPU = 22330.9147 (sec) ----------------
	+TotEng = -3260.1623 KinEng = 662.8055 Temp = 307.1236
	+PotEng = -3922.9679 E_bond = 0.7603 E_angle = 0.3585
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7727
	+E_coul = 27073.0117 E_long = -31736.8711 Press = 436.6507
	+Volume = 10889.4035
	+SHAKE stats (type/ave/delta) on step 2350000
	+ 2 0.956986 5.322e-06
	+ 2 104.52 0.00047669
	+---------------- Step 2350000 ----- CPU = 22379.5571 (sec) ----------------
	+TotEng = -3292.7564 KinEng = 659.7433 Temp = 305.7047
	+PotEng = -3952.4997 E_bond = 1.2559 E_angle = 1.1423
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5067
	+E_coul = 27082.1582 E_long = -31738.5629 Press = -722.0537
	+Volume = 11047.0488
	+SHAKE stats (type/ave/delta) on step 2355000
	+ 2 0.957027 1.00096e-05
	+ 2 104.52 0.00079093
	+---------------- Step 2355000 ----- CPU = 22428.4056 (sec) ----------------
	+TotEng = -3271.7967 KinEng = 626.9596 Temp = 290.5138
	+PotEng = -3898.7563 E_bond = 0.4841 E_angle = 0.9237
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.6767
	+E_coul = 27158.6282 E_long = -31737.4691 Press = -616.5026
	+Volume = 10935.6520
	+SHAKE stats (type/ave/delta) on step 2360000
	+ 2 0.957049 6.37222e-06
	+ 2 104.52 0.000598784
	+---------------- Step 2360000 ----- CPU = 22476.3229 (sec) ----------------
	+TotEng = -3232.0727 KinEng = 652.8128 Temp = 302.4933
	+PotEng = -3884.8855 E_bond = 0.3219 E_angle = 1.2355
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3735
	+E_coul = 27096.7828 E_long = -31732.5991 Press = 206.7949
	+Volume = 11220.4551
	+SHAKE stats (type/ave/delta) on step 2365000
	+ 2 0.957025 7.81676e-06
	+ 2 104.52 0.000802034
	+---------------- Step 2365000 ----- CPU = 22524.6237 (sec) ----------------
	+TotEng = -3305.9959 KinEng = 635.3891 Temp = 294.4197
	+PotEng = -3941.3850 E_bond = 1.8138 E_angle = 1.7082
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.6704
	+E_coul = 27081.7315 E_long = -31735.3089 Press = -655.8621
	+Volume = 10889.7435
	+SHAKE stats (type/ave/delta) on step 2370000
	+ 2 0.957031 8.42076e-06
	+ 2 104.52 0.00074654
	+---------------- Step 2370000 ----- CPU = 22573.2528 (sec) ----------------
	+TotEng = -3258.4836 KinEng = 662.9366 Temp = 307.1844
	+PotEng = -3921.4202 E_bond = 1.0788 E_angle = 1.1015
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.1128
	+E_coul = 27067.5799 E_long = -31737.2932 Press = 620.0008
	+Volume = 10898.1046
	+SHAKE stats (type/ave/delta) on step 2375000
	+ 2 0.957004 9.31263e-06
	+ 2 104.52 0.000745407
	+---------------- Step 2375000 ----- CPU = 22622.1485 (sec) ----------------
	+TotEng = -3291.1810 KinEng = 653.3217 Temp = 302.7291
	+PotEng = -3944.5027 E_bond = 0.4784 E_angle = 0.9291
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5623
	+E_coul = 27008.4684 E_long = -31736.9408 Press = 821.0804
	+Volume = 11036.5725
	+SHAKE stats (type/ave/delta) on step 2380000
	+ 2 0.957006 5.80047e-06
	+ 2 104.52 0.000427083
	+---------------- Step 2380000 ----- CPU = 22667.9325 (sec) ----------------
	+TotEng = -3312.9291 KinEng = 640.2586 Temp = 296.6761
	+PotEng = -3953.1877 E_bond = 0.5018 E_angle = 0.9992
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1945
	+E_coul = 27063.3208 E_long = -31738.2041 Press = -100.4428
	+Volume = 10858.0229
	+SHAKE stats (type/ave/delta) on step 2385000
	+ 2 0.956992 6.22943e-06
	+ 2 104.52 0.000529974
	+---------------- Step 2385000 ----- CPU = 22713.5112 (sec) ----------------
	+TotEng = -3211.0516 KinEng = 654.5269 Temp = 303.2876
	+PotEng = -3865.5785 E_bond = 1.1576 E_angle = 0.3608
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7400
	+E_coul = 27151.3674 E_long = -31735.2043 Press = 111.7950
	+Volume = 10978.4139
	+SHAKE stats (type/ave/delta) on step 2390000
	+ 2 0.956987 8.87829e-06
	+ 2 104.52 0.000960968
	+---------------- Step 2390000 ----- CPU = 22758.8902 (sec) ----------------
	+TotEng = -3290.5629 KinEng = 637.5816 Temp = 295.4356
	+PotEng = -3928.1445 E_bond = 0.8223 E_angle = 0.4640
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.8649
	+E_coul = 27099.6337 E_long = -31737.9294 Press = -442.4594
	+Volume = 10998.0330
	+SHAKE stats (type/ave/delta) on step 2395000
	+ 2 0.956981 5.37462e-06
	+ 2 104.52 0.000422199
	+---------------- Step 2395000 ----- CPU = 22804.3851 (sec) ----------------
	+TotEng = -3330.9780 KinEng = 642.1436 Temp = 297.5495
	+PotEng = -3973.1216 E_bond = 0.3166 E_angle = 0.7222
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2425
	+E_coul = 27073.6498 E_long = -31738.0526 Press = -609.1824
	+Volume = 10762.8302
	+SHAKE stats (type/ave/delta) on step 2400000
	+ 2 0.957058 6.00919e-06
	+ 2 104.52 0.000559939
	+---------------- Step 2400000 ----- CPU = 22850.3838 (sec) ----------------
	+TotEng = -3283.3067 KinEng = 630.0904 Temp = 291.9645
	+PotEng = -3913.3971 E_bond = 1.8366 E_angle = 0.3685
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4341
	+E_coul = 27088.6158 E_long = -31735.6523 Press = 691.2850
	+Volume = 10657.9516
	+SHAKE stats (type/ave/delta) on step 2405000
	+ 2 0.957024 1.0217e-05
	+ 2 104.52 0.000880325
	+---------------- Step 2405000 ----- CPU = 22899.3818 (sec) ----------------
	+TotEng = -3313.0232 KinEng = 658.5880 Temp = 305.1694
	+PotEng = -3971.6111 E_bond = 0.5531 E_angle = 1.2528
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1064
	+E_coul = 26994.6667 E_long = -31739.1901 Press = 681.5777
	+Volume = 10881.5470
	+SHAKE stats (type/ave/delta) on step 2410000
	+ 2 0.956972 1.20061e-05
	+ 2 104.52 0.000871859
	+---------------- Step 2410000 ----- CPU = 22947.3318 (sec) ----------------
	+TotEng = -3250.8072 KinEng = 656.7202 Temp = 304.3039
	+PotEng = -3907.5274 E_bond = 1.4756 E_angle = 2.4054
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6381
	+E_coul = 27093.4890 E_long = -31738.5355 Press = 310.3525
	+Volume = 11025.9670
	+SHAKE stats (type/ave/delta) on step 2415000
	+ 2 0.957072 6.57319e-06
	+ 2 104.52 0.000480464
	+---------------- Step 2415000 ----- CPU = 22996.1754 (sec) ----------------
	+TotEng = -3281.6683 KinEng = 652.8339 Temp = 302.5031
	+PotEng = -3934.5022 E_bond = 1.0796 E_angle = 0.5642
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3112
	+E_coul = 27054.6553 E_long = -31737.1125 Press = 397.2494
	+Volume = 10824.4866
	+SHAKE stats (type/ave/delta) on step 2420000
	+ 2 0.957014 9.57495e-06
	+ 2 104.52 0.000936738
	+---------------- Step 2420000 ----- CPU = 23043.9590 (sec) ----------------
	+TotEng = -3301.3862 KinEng = 637.7079 Temp = 295.4942
	+PotEng = -3939.0941 E_bond = 0.7404 E_angle = 0.8948
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.6206
	+E_coul = 26989.5455 E_long = -31734.8954 Press = 1143.0496
	+Volume = 11283.2803
	+SHAKE stats (type/ave/delta) on step 2425000
	+ 2 0.956948 8.48438e-06
	+ 2 104.52 0.000891214
	+---------------- Step 2425000 ----- CPU = 23090.3385 (sec) ----------------
	+TotEng = -3294.0387 KinEng = 644.7298 Temp = 298.7479
	+PotEng = -3938.7685 E_bond = 2.0097 E_angle = 1.8725
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1022
	+E_coul = 27063.8039 E_long = -31736.5568 Press = -202.9443
	+Volume = 10914.9118
	+SHAKE stats (type/ave/delta) on step 2430000
	+ 2 0.956974 5.27285e-06
	+ 2 104.52 0.000387484
	+---------------- Step 2430000 ----- CPU = 23136.3577 (sec) ----------------
	+TotEng = -3215.7629 KinEng = 687.6763 Temp = 318.6480
	+PotEng = -3903.4392 E_bond = 4.4661 E_angle = 1.3994
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9760
	+E_coul = 27131.0483 E_long = -31736.3290 Press = -246.5748
	+Volume = 11055.6696
	+SHAKE stats (type/ave/delta) on step 2435000
	+ 2 0.956947 6.6191e-06
	+ 2 104.52 0.000554268
	+---------------- Step 2435000 ----- CPU = 23184.9855 (sec) ----------------
	+TotEng = -3308.5729 KinEng = 633.9095 Temp = 293.7341
	+PotEng = -3942.4825 E_bond = 3.2837 E_angle = 2.2051
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6248
	+E_coul = 27021.1130 E_long = -31736.7090 Press = 606.4568
	+Volume = 11106.8656
	+SHAKE stats (type/ave/delta) on step 2440000
	+ 2 0.956962 6.98849e-06
	+ 2 104.52 0.000429454
	+---------------- Step 2440000 ----- CPU = 23233.2712 (sec) ----------------
	+TotEng = -3318.5274 KinEng = 646.5790 Temp = 299.6048
	+PotEng = -3965.1064 E_bond = 2.5543 E_angle = 1.5975
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.7592
	+E_coul = 26973.2443 E_long = -31738.2616 Press = 889.2526
	+Volume = 11096.2893
	+SHAKE stats (type/ave/delta) on step 2445000
	+ 2 0.95699 1.70064e-05
	+ 2 104.52 0.00115672
	+---------------- Step 2445000 ----- CPU = 23281.0742 (sec) ----------------
	+TotEng = -3270.6260 KinEng = 662.8960 Temp = 307.1656
	+PotEng = -3933.5219 E_bond = 1.3193 E_angle = 1.6240
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.9404
	+E_coul = 27019.3799 E_long = -31732.7856 Press = 846.2894
	+Volume = 11015.8973
	+SHAKE stats (type/ave/delta) on step 2450000
	+ 2 0.957005 4.01474e-06
	+ 2 104.52 0.000377848
	+---------------- Step 2450000 ----- CPU = 23329.5558 (sec) ----------------
	+TotEng = -3222.0469 KinEng = 658.8555 Temp = 305.2933
	+PotEng = -3880.9024 E_bond = 5.0192 E_angle = 1.3392
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.4939
	+E_coul = 27159.7051 E_long = -31738.4599 Press = -270.4907
	+Volume = 11035.3301
	+SHAKE stats (type/ave/delta) on step 2455000
	+ 2 0.957037 1.25674e-05
	+ 2 104.52 0.000952326
	+---------------- Step 2455000 ----- CPU = 23376.8204 (sec) ----------------
	+TotEng = -3390.5689 KinEng = 630.9475 Temp = 292.3616
	+PotEng = -4021.5164 E_bond = 2.8574 E_angle = 1.7839
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7788
	+E_coul = 26925.7261 E_long = -31737.6626 Press = 197.1428
	+Volume = 10996.2520
	+SHAKE stats (type/ave/delta) on step 2460000
	+ 2 0.956998 6.37274e-06
	+ 2 104.52 0.00050904
	+---------------- Step 2460000 ----- CPU = 23424.0897 (sec) ----------------
	+TotEng = -3325.3592 KinEng = 677.7436 Temp = 314.0455
	+PotEng = -4003.1029 E_bond = 0.4546 E_angle = 1.1532
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9940
	+E_coul = 26995.1870 E_long = -31738.8918 Press = -399.9313
	+Volume = 10952.6515
	+SHAKE stats (type/ave/delta) on step 2465000
	+ 2 0.957012 4.67415e-06
	+ 2 104.52 0.000383605
	+---------------- Step 2465000 ----- CPU = 23472.9091 (sec) ----------------
	+TotEng = -3232.4121 KinEng = 661.6677 Temp = 306.5964
	+PotEng = -3894.0798 E_bond = 5.0292 E_angle = 1.0085
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.1479
	+E_coul = 27113.7909 E_long = -31737.0563 Press = 129.1084
	+Volume = 10887.3271
	+SHAKE stats (type/ave/delta) on step 2470000
	+ 2 0.956992 6.2081e-06
	+ 2 104.52 0.000440472
	+---------------- Step 2470000 ----- CPU = 23520.4628 (sec) ----------------
	+TotEng = -3341.3691 KinEng = 626.6821 Temp = 290.3852
	+PotEng = -3968.0512 E_bond = 1.0364 E_angle = 1.5383
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5976
	+E_coul = 26991.9249 E_long = -31737.1484 Press = 606.4567
	+Volume = 11002.3112
	+SHAKE stats (type/ave/delta) on step 2475000
	+ 2 0.957002 6.71265e-06
	+ 2 104.52 0.000653129
	+---------------- Step 2475000 ----- CPU = 23569.2412 (sec) ----------------
	+TotEng = -3261.3067 KinEng = 652.1356 Temp = 302.1795
	+PotEng = -3913.4424 E_bond = 2.2628 E_angle = 2.7389
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.1057
	+E_coul = 27072.9833 E_long = -31737.5331 Press = 737.7716
	+Volume = 10814.0567
	+SHAKE stats (type/ave/delta) on step 2480000
	+ 2 0.956942 7.10203e-06
	+ 2 104.52 0.000523597
	+---------------- Step 2480000 ----- CPU = 23617.4682 (sec) ----------------
	+TotEng = -3347.1738 KinEng = 648.4591 Temp = 300.4760
	+PotEng = -3995.6330 E_bond = 1.7456 E_angle = 1.2782
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.3207
	+E_coul = 26944.0738 E_long = -31738.0513 Press = 684.6647
	+Volume = 11035.1005
	+SHAKE stats (type/ave/delta) on step 2485000
	+ 2 0.957032 2.32183e-05
	+ 2 104.52 0.00221894
	+---------------- Step 2485000 ----- CPU = 23665.3357 (sec) ----------------
	+TotEng = -3335.2406 KinEng = 631.3934 Temp = 292.5682
	+PotEng = -3966.6340 E_bond = 0.8727 E_angle = 0.9169
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5871
	+E_coul = 27001.5163 E_long = -31737.5269 Press = 604.4127
	+Volume = 10844.8004
	+SHAKE stats (type/ave/delta) on step 2490000
	+ 2 0.957031 9.01483e-06
	+ 2 104.52 0.00056211
	+---------------- Step 2490000 ----- CPU = 23713.0950 (sec) ----------------
	+TotEng = -3182.4998 KinEng = 679.9973 Temp = 315.0898
	+PotEng = -3862.4971 E_bond = 1.8181 E_angle = 1.8949
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7172
	+E_coul = 27146.0785 E_long = -31729.0057 Press = 366.7564
	+Volume = 11144.9440
	+SHAKE stats (type/ave/delta) on step 2495000
	+ 2 0.957008 5.61385e-06
	+ 2 104.52 0.000448944
	+---------------- Step 2495000 ----- CPU = 23760.9919 (sec) ----------------
	+TotEng = -3334.8737 KinEng = 631.1025 Temp = 292.4334
	+PotEng = -3965.9762 E_bond = 1.1228 E_angle = 0.5136
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3161
	+E_coul = 27049.4572 E_long = -31734.3859 Press = -662.4177
	+Volume = 10987.0137
	+SHAKE stats (type/ave/delta) on step 2500000
	+ 2 0.957014 7.43193e-06
	+ 2 104.52 0.000522625
	+---------------- Step 2500000 ----- CPU = 23807.2816 (sec) ----------------
	+TotEng = -3293.3859 KinEng = 664.3974 Temp = 307.8613
	+PotEng = -3957.7833 E_bond = 0.2598 E_angle = 2.1941
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8770
	+E_coul = 27031.6851 E_long = -31737.7992 Press = -84.5382
	+Volume = 11136.5856
	+Loop time of 23807.3 on 6 procs for 2500000 steps with 1085 atoms
	+
	+Pair time (%) = 17749.2 (74.5537)
	+Bond time (%) = 2.75278 (0.0115628)
	+Kspce time (%) = 2814.73 (11.823)
	+Neigh time (%) = 656.268 (2.75659)
	+Comm time (%) = 887.689 (3.72864)
	+Outpt time (%) = 0.0963221 (0.000404591)
	+Other time (%) = 1696.54 (7.12613)
	+
	+Nlocal: 180.833 ave 189 max 168 min
	+Histogram: 1 0 0 1 0 1 0 0 2 1
	+Nghost: 5074.67 ave 5150 max 5007 min
	+Histogram: 1 1 0 1 0 0 1 1 0 1
	+Neighs: 67782.8 ave 74311 max 59390 min
	+Histogram: 1 0 0 1 0 1 0 2 0 1
	+
	+Total # of neighbors = 406697
	+Ave neighs/atom = 374.836
	+Ave special neighs/atom = 2.00922
	+Neighbor list builds = 198473
	+Dangerous builds = 23398
	+
	+# write_restart restart.*.lmp
	+write_data data.*.lmp
	+PPPM initialization ...
	+ G vector (1/distance) = 0.28529
	+ grid = 15 15 15
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0147887
	+ estimated relative force accuracy = 4.45358e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 3696 675
	diff --git a/examples/USER/fep/CH4hyd/fep10/fep10.lmp b/examples/USER/fep/CH4hyd/fep10/fep10.lmp
	new file mode 100644
	index 000000000..497a7f354
	--- /dev/null
	+++ b/examples/USER/fep/CH4hyd/fep10/fep10.lmp
	@@ -0,0 +1,22 @@
	+# Time-averaged data for fix fFEP
	+# TimeStep c_cFEP[1] c_cFEP[2]
	+125000 0.156203 0.771285
	+250000 0.136448 0.799233
	+375000 0.12198 0.820426
	+500000 0.109453 0.840255
	+625000 0.0921141 0.868102
	+750000 0.0713015 0.905735
	+875000 0.0622431 0.922352
	+1000000 0.0330546 0.981942
	+1125000 0.0197866 1.01134
	+1250000 -0.00412826 1.06765
	+1375000 -0.0174302 1.11343
	+1500000 -0.0511646 1.18453
	+1625000 -0.105676 1.36325
	+1750000 -0.161616 1.56478
	+1875000 -0.258263 1.93825
	+2000000 -0.447487 3.0595
	+2125000 -0.549377 3.01163
	+2250000 -0.379009 2.01933
	+2375000 -0.20934 1.45678
	+2500000 -0.0644056 1.1252
	diff --git a/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp b/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp
	new file mode 100644
	index 000000000..1e74e0ed9
	--- /dev/null
	+++ b/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp
	@@ -0,0 +1,80 @@
	+# created by fftool
	+
	+print "Methane in TIP4P water"
	+
	+units real
	+boundary p p p
	+
	+atom_style full
	+bond_style harmonic
	+angle_style harmonic
	+special_bonds lj/coul 0.0 0.0 0.5
	+
	+read_data data.lmp
	+
	+pair_style hybrid &
	+ lj/cut/coul/long 10.0 10.0 &
	+ lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0
	+pair_modify tail no
	+kspace_style pppm/tip4p 1.0e-4
	+
	+pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # C4H C4H
	+pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # C4H H
	+pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # H H
	+pair_coeff 3 3 lj/cut/tip4p/long/soft 0.1628 3.1644 1.0 # Ow Ow
	+pair_coeff 3 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Ow Hw
	+pair_coeff 4 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Hw Hw
	+
	+pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 1.0 # C4H Ow
	+pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # C4H Hw
	+pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 1.0 # H Ow
	+pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # H Hw
	+
	+variable nsteps equal 2500000
	+variable nprint equal ${nsteps}/500
	+variable ndump equal ${nsteps}/100
	+
	+variable temp equal 300.0
	+variable press equal 1.0
	+
	+fix fSHAKE all shake 0.0001 20 ${nprint} b 2 a 2
	+
	+neighbor 2.0 bin
	+
	+timestep 2.0
	+
	+velocity all create ${temp} 12345
	+
	+thermo_style multi
	+thermo ${nprint}
	+
	+fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 1000
	+
	+run 250000
	+
	+reset_timestep 0
	+
	+variable lambda equal ramp(1.0,0.0)
	+
	+fix fADAPT all adapt/fep 125000 pair lj/cut/tip4p/long/soft lambda 12 34 v_lambda after yes
	+
	+variable dlambda equal -0.05
	+
	+compute cFEP all fep ${temp} pair lj/cut/tip4p/long/soft lambda 12 34 v_dlambda
	+
	+fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep10.lmp
	+
	+# compute cRDF all rdf 100 3 3 3 4 4 4
	+# fix fRDF all ave/time 2000 500 ${nsteps} c_cRDF file rdf.lammps mode vector
	+
	+group owater type 3
	+compute cMSD owater msd
	+fix fMSD owater ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+
	+dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	+dump_modify dCONF element C H O H
	+
	+run ${nsteps}
	+
	+# write_restart restart.*.lmp
	+write_data data.*.lmp
	diff --git a/examples/USER/fep/CH4hyd/fep10/log.lammps b/examples/USER/fep/CH4hyd/fep10/log.lammps
	new file mode 100644
	index 000000000..ae1c31f53
	--- /dev/null
	+++ b/examples/USER/fep/CH4hyd/fep10/log.lammps
	@@ -0,0 +1,5156 @@
	+LAMMPS (12 Apr 2014)
	+# created by fftool
	+
	+print "Methane in TIP4P water"
	+Methane in TIP4P water
	+
	+units real
	+boundary p p p
	+
	+atom_style full
	+bond_style harmonic
	+angle_style harmonic
	+special_bonds lj/coul 0.0 0.0 0.5
	+
	+read_data data.lmp
	+ orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
	+ 1 by 2 by 3 MPI processor grid
	+ reading atoms ...
	+ 1085 atoms
	+ scanning bonds ...
	+ 1 = max bonds/atom
	+ scanning angles ...
	+ 6 = max angles/atom
	+ reading bonds ...
	+ 724 bonds
	+ reading angles ...
	+ 366 angles
	+ 4 = max # of 1-2 neighbors
	+ 3 = max # of 1-3 neighbors
	+ 3 = max # of 1-4 neighbors
	+ 4 = max # of special neighbors
	+
	+pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0
	+pair_modify tail no
	+kspace_style pppm/tip4p 1.0e-4
	+
	+pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # C4H C4H
	+pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # C4H H
	+pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # H H
	+pair_coeff 3 3 lj/cut/tip4p/long/soft 0.1628 3.1644 1.0 # Ow Ow
	+pair_coeff 3 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Ow Hw
	+pair_coeff 4 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Hw Hw
	+
	+pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 1.0 # C4H Ow
	+pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # C4H Hw
	+pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 1.0 # H Ow
	+pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # H Hw
	+
	+variable nsteps equal 2500000
	+variable nprint equal ${nsteps}/500
	+variable nprint equal 2500000/500
	+variable ndump equal ${nsteps}/100
	+variable ndump equal 2500000/100
	+
	+variable temp equal 300.0
	+variable press equal 1.0
	+
	+fix fSHAKE all shake 0.0001 20 ${nprint} b 2 a 2
	+fix fSHAKE all shake 0.0001 20 5000 b 2 a 2
	+ 0 = # of size 2 clusters
	+ 0 = # of size 3 clusters
	+ 0 = # of size 4 clusters
	+ 360 = # of frozen angles
	+
	+neighbor 2.0 bin
	+
	+timestep 2.0
	+
	+velocity all create ${temp} 12345
	+velocity all create 300 12345
	+
	+thermo_style multi
	+thermo ${nprint}
	+thermo 5000
	+
	+fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 1000
	+fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 1000
	+fix fNPT all npt temp 300 300 100 iso ${press} ${press} 1000
	+fix fNPT all npt temp 300 300 100 iso 1 ${press} 1000
	+fix fNPT all npt temp 300 300 100 iso 1 1 1000
	+
	+run 250000
	+PPPM initialization ...
	+ G vector (1/distance) = 0.270215
	+ grid = 15 15 15
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0258727
	+ estimated relative force accuracy = 7.7915e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 3696 675
	+SHAKE stats (type/ave/delta) on step 0
	+ 2 0.9572 1.71599e-05
	+ 2 104.52 0.00161974
	+Memory usage per processor = 5.49587 Mbytes
	+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	+TotEng = 546.3302 KinEng = 647.4319 Temp = 300.0000
	+PotEng = -101.1018 E_bond = 0.0000 E_angle = 0.1685
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -205.3630
	+E_coul = 29920.6270 E_long = -29816.5343 Press = 1374.2647
	+Volume = 19438.0383
	+SHAKE stats (type/ave/delta) on step 5000
	+ 2 0.956977 9.2537e-06
	+ 2 104.52 0.000684802
	+---------------- Step 5000 ----- CPU = 41.1002 (sec) ----------------
	+TotEng = -3241.4316 KinEng = 650.6308 Temp = 301.4822
	+PotEng = -3892.0624 E_bond = 0.3318 E_angle = 0.9741
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9653
	+E_coul = 25400.6570 E_long = -30013.9907 Press = 97.0860
	+Volume = 11162.8405
	+SHAKE stats (type/ave/delta) on step 10000
	+ 2 0.957037 4.4445e-06
	+ 2 104.52 0.000382362
	+---------------- Step 10000 ----- CPU = 85.8046 (sec) ----------------
	+TotEng = -3298.5094 KinEng = 670.5728 Temp = 310.7227
	+PotEng = -3969.0821 E_bond = 0.6579 E_angle = 2.0270
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.8033
	+E_coul = 25279.7506 E_long = -30015.3209 Press = 571.4757
	+Volume = 10869.8122
	+SHAKE stats (type/ave/delta) on step 15000
	+ 2 0.956977 8.30765e-06
	+ 2 104.52 0.000835791
	+---------------- Step 15000 ----- CPU = 131.0368 (sec) ----------------
	+TotEng = -3207.4931 KinEng = 682.2417 Temp = 316.1298
	+PotEng = -3889.7349 E_bond = 0.6095 E_angle = 2.4944
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8656
	+E_coul = 25427.1411 E_long = -30014.8455 Press = -317.7555
	+Volume = 11015.6721
	+SHAKE stats (type/ave/delta) on step 20000
	+ 2 0.956961 6.2634e-06
	+ 2 104.52 0.000444797
	+---------------- Step 20000 ----- CPU = 176.6918 (sec) ----------------
	+TotEng = -3340.0537 KinEng = 609.0641 Temp = 282.2215
	+PotEng = -3949.1178 E_bond = 0.7713 E_angle = 1.9685
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.2973
	+E_coul = 25383.8651 E_long = -30018.0201 Press = -1007.7751
	+Volume = 10843.1873
	+SHAKE stats (type/ave/delta) on step 25000
	+ 2 0.957012 5.00268e-06
	+ 2 104.52 0.000419482
	+---------------- Step 25000 ----- CPU = 222.3936 (sec) ----------------
	+TotEng = -3332.1412 KinEng = 629.1362 Temp = 291.5223
	+PotEng = -3961.2774 E_bond = 1.1039 E_angle = 0.4019
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.3564
	+E_coul = 25296.1639 E_long = -30017.3035 Press = 99.0710
	+Volume = 11119.4321
	+SHAKE stats (type/ave/delta) on step 30000
	+ 2 0.957031 5.85213e-06
	+ 2 104.52 0.00040799
	+---------------- Step 30000 ----- CPU = 267.8830 (sec) ----------------
	+TotEng = -3295.6929 KinEng = 703.3716 Temp = 325.9207
	+PotEng = -3999.0645 E_bond = 0.4476 E_angle = 1.1585
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4338
	+E_coul = 25273.1065 E_long = -30015.2109 Press = -36.3974
	+Volume = 10848.5333
	+SHAKE stats (type/ave/delta) on step 35000
	+ 2 0.95699 5.44452e-06
	+ 2 104.52 0.00044312
	+---------------- Step 35000 ----- CPU = 313.3726 (sec) ----------------
	+TotEng = -3315.1156 KinEng = 645.9869 Temp = 299.3304
	+PotEng = -3961.1025 E_bond = 0.6723 E_angle = 1.1941
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5061
	+E_coul = 25350.7533 E_long = -30015.2283 Press = -996.3760
	+Volume = 11096.6415
	+SHAKE stats (type/ave/delta) on step 40000
	+ 2 0.957005 5.33259e-06
	+ 2 104.52 0.00037084
	+---------------- Step 40000 ----- CPU = 359.1506 (sec) ----------------
	+TotEng = -3318.9902 KinEng = 623.5358 Temp = 288.9272
	+PotEng = -3942.5259 E_bond = 0.9981 E_angle = 0.9234
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7833
	+E_coul = 25353.6641 E_long = -30014.8948 Press = -366.0557
	+Volume = 11073.0142
	+SHAKE stats (type/ave/delta) on step 45000
	+ 2 0.956987 5.92932e-06
	+ 2 104.52 0.000548447
	+---------------- Step 45000 ----- CPU = 404.5455 (sec) ----------------
	+TotEng = -3319.4482 KinEng = 614.4089 Temp = 284.6981
	+PotEng = -3933.8571 E_bond = 1.0764 E_angle = 1.2863
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1668
	+E_coul = 25349.0090 E_long = -30016.3956 Press = -336.9724
	+Volume = 11018.7109
	+SHAKE stats (type/ave/delta) on step 50000
	+ 2 0.95698 7.47107e-06
	+ 2 104.52 0.000563539
	+---------------- Step 50000 ----- CPU = 449.6431 (sec) ----------------
	+TotEng = -3280.4980 KinEng = 642.0130 Temp = 297.4890
	+PotEng = -3922.5110 E_bond = 0.1828 E_angle = 2.5854
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.2963
	+E_coul = 25387.5940 E_long = -30016.1696 Press = -433.4744
	+Volume = 11094.5180
	+SHAKE stats (type/ave/delta) on step 55000
	+ 2 0.956981 7.54019e-06
	+ 2 104.52 0.000541853
	+---------------- Step 55000 ----- CPU = 494.4815 (sec) ----------------
	+TotEng = -3226.9836 KinEng = 679.1357 Temp = 314.6905
	+PotEng = -3906.1193 E_bond = 0.1364 E_angle = 1.5606
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5041
	+E_coul = 25398.6117 E_long = -30014.9320 Press = -91.5855
	+Volume = 10859.3567
	+SHAKE stats (type/ave/delta) on step 60000
	+ 2 0.956953 1.07899e-05
	+ 2 104.52 0.000846309
	+---------------- Step 60000 ----- CPU = 539.7802 (sec) ----------------
	+TotEng = -3263.2200 KinEng = 651.4533 Temp = 301.8634
	+PotEng = -3914.6733 E_bond = 0.8883 E_angle = 1.1068
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4234
	+E_coul = 25323.7044 E_long = -30012.7961 Press = 1112.3012
	+Volume = 10762.6065
	+SHAKE stats (type/ave/delta) on step 65000
	+ 2 0.95698 1.59768e-05
	+ 2 104.52 0.00139502
	+---------------- Step 65000 ----- CPU = 585.8184 (sec) ----------------
	+TotEng = -3284.8282 KinEng = 646.2554 Temp = 299.4548
	+PotEng = -3931.0836 E_bond = 1.0870 E_angle = 0.9195
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6459
	+E_coul = 25353.4976 E_long = -30016.2336 Press = 336.9164
	+Volume = 10925.8742
	+SHAKE stats (type/ave/delta) on step 70000
	+ 2 0.956994 4.24662e-06
	+ 2 104.52 0.000438721
	+---------------- Step 70000 ----- CPU = 632.4704 (sec) ----------------
	+TotEng = -3313.6118 KinEng = 650.3754 Temp = 301.3639
	+PotEng = -3963.9872 E_bond = 0.5020 E_angle = 1.6735
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7061
	+E_coul = 25284.9634 E_long = -30014.8321 Press = 138.0420
	+Volume = 11046.0437
	+SHAKE stats (type/ave/delta) on step 75000
	+ 2 0.956989 5.39164e-06
	+ 2 104.52 0.000408208
	+---------------- Step 75000 ----- CPU = 678.2785 (sec) ----------------
	+TotEng = -3340.8711 KinEng = 653.2971 Temp = 302.7177
	+PotEng = -3994.1683 E_bond = 1.2441 E_angle = 0.3716
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.1339
	+E_coul = 25290.7636 E_long = -30013.6814 Press = -270.4910
	+Volume = 10889.1590
	+SHAKE stats (type/ave/delta) on step 80000
	+ 2 0.957022 7.10082e-06
	+ 2 104.52 0.00053061
	+---------------- Step 80000 ----- CPU = 723.3811 (sec) ----------------
	+TotEng = -3267.2734 KinEng = 645.5161 Temp = 299.1123
	+PotEng = -3912.7895 E_bond = 0.4348 E_angle = 6.3750
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3300
	+E_coul = 25319.4515 E_long = -30016.3807 Press = 852.2084
	+Volume = 11138.3340
	+SHAKE stats (type/ave/delta) on step 85000
	+ 2 0.956964 8.73398e-06
	+ 2 104.52 0.00066914
	+---------------- Step 85000 ----- CPU = 768.3046 (sec) ----------------
	+TotEng = -3291.6916 KinEng = 674.0680 Temp = 312.3423
	+PotEng = -3965.7596 E_bond = 1.4345 E_angle = 2.5483
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4671
	+E_coul = 25306.3265 E_long = -30017.5361 Press = 169.2136
	+Volume = 11055.8969
	+SHAKE stats (type/ave/delta) on step 90000
	+ 2 0.957007 6.12156e-06
	+ 2 104.52 0.000458896
	+---------------- Step 90000 ----- CPU = 813.7143 (sec) ----------------
	+TotEng = -3315.7857 KinEng = 635.9351 Temp = 294.6727
	+PotEng = -3951.7208 E_bond = 1.0817 E_angle = 1.1620
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5503
	+E_coul = 25287.1961 E_long = -30016.7110 Press = 822.5877
	+Volume = 10920.8331
	+SHAKE stats (type/ave/delta) on step 95000
	+ 2 0.957042 6.45332e-06
	+ 2 104.52 0.000401069
	+---------------- Step 95000 ----- CPU = 859.6340 (sec) ----------------
	+TotEng = -3298.4141 KinEng = 661.4141 Temp = 306.4789
	+PotEng = -3959.8282 E_bond = 0.4813 E_angle = 2.9507
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.4151
	+E_coul = 25321.0902 E_long = -30014.7656 Press = -287.9687
	+Volume = 11069.2530
	+SHAKE stats (type/ave/delta) on step 100000
	+ 2 0.956965 9.38718e-06
	+ 2 104.52 0.000766934
	+---------------- Step 100000 ----- CPU = 904.9654 (sec) ----------------
	+TotEng = -3342.7635 KinEng = 666.5964 Temp = 308.8802
	+PotEng = -4009.3599 E_bond = 1.4377 E_angle = 0.5824
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3286
	+E_coul = 25242.3884 E_long = -30015.0970 Press = -372.0969
	+Volume = 11289.3009
	+SHAKE stats (type/ave/delta) on step 105000
	+ 2 0.957008 5.94751e-06
	+ 2 104.52 0.000411838
	+---------------- Step 105000 ----- CPU = 950.0283 (sec) ----------------
	+TotEng = -3340.6622 KinEng = 614.0591 Temp = 284.5361
	+PotEng = -3954.7214 E_bond = 1.8326 E_angle = 0.6057
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.8303
	+E_coul = 25335.4797 E_long = -30015.4697 Press = 116.4367
	+Volume = 10902.9277
	+SHAKE stats (type/ave/delta) on step 110000
	+ 2 0.957061 7.59926e-06
	+ 2 104.52 0.000811486
	+---------------- Step 110000 ----- CPU = 995.8236 (sec) ----------------
	+TotEng = -3257.7241 KinEng = 680.6541 Temp = 315.3941
	+PotEng = -3938.3783 E_bond = 0.5393 E_angle = 5.0598
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3285
	+E_coul = 25352.5416 E_long = -30015.8475 Press = -763.6801
	+Volume = 11171.4467
	+SHAKE stats (type/ave/delta) on step 115000
	+ 2 0.95704 6.3592e-06
	+ 2 104.52 0.000694746
	+---------------- Step 115000 ----- CPU = 1041.3998 (sec) ----------------
	+TotEng = -3276.4759 KinEng = 665.5797 Temp = 308.4091
	+PotEng = -3942.0556 E_bond = 0.8086 E_angle = 1.4831
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6631
	+E_coul = 25298.7745 E_long = -30016.7849 Press = 1013.5590
	+Volume = 10857.4169
	+SHAKE stats (type/ave/delta) on step 120000
	+ 2 0.95698 6.08897e-06
	+ 2 104.52 0.000422737
	+---------------- Step 120000 ----- CPU = 1087.5531 (sec) ----------------
	+TotEng = -3303.2025 KinEng = 645.4850 Temp = 299.0978
	+PotEng = -3948.6874 E_bond = 0.1795 E_angle = 2.1007
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.1640
	+E_coul = 25299.3256 E_long = -30017.4571 Press = 949.5711
	+Volume = 10740.3035
	+SHAKE stats (type/ave/delta) on step 125000
	+ 2 0.957038 6.51494e-06
	+ 2 104.52 0.000582964
	+---------------- Step 125000 ----- CPU = 1133.2641 (sec) ----------------
	+TotEng = -3331.2153 KinEng = 631.2189 Temp = 292.4874
	+PotEng = -3962.4341 E_bond = 0.7841 E_angle = 1.0869
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.8280
	+E_coul = 25335.4109 E_long = -30015.5440 Press = -830.7134
	+Volume = 11116.8887
	+SHAKE stats (type/ave/delta) on step 130000
	+ 2 0.956939 1.23522e-05
	+ 2 104.52 0.00125815
	+---------------- Step 130000 ----- CPU = 1178.7630 (sec) ----------------
	+TotEng = -3315.8868 KinEng = 650.1584 Temp = 301.2634
	+PotEng = -3966.0452 E_bond = 0.5166 E_angle = 1.0407
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.3402
	+E_coul = 25341.1379 E_long = -30016.0807 Press = -761.2865
	+Volume = 11099.1210
	+SHAKE stats (type/ave/delta) on step 135000
	+ 2 0.956989 1.31572e-05
	+ 2 104.52 0.000977781
	+---------------- Step 135000 ----- CPU = 1224.4417 (sec) ----------------
	+TotEng = -3307.0121 KinEng = 643.2376 Temp = 298.0565
	+PotEng = -3950.2497 E_bond = 1.3683 E_angle = 3.0936
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.8439
	+E_coul = 25322.2316 E_long = -30015.7872 Press = 40.5525
	+Volume = 10864.6021
	+SHAKE stats (type/ave/delta) on step 140000
	+ 2 0.957028 7.68127e-06
	+ 2 104.52 0.000607747
	+---------------- Step 140000 ----- CPU = 1270.8468 (sec) ----------------
	+TotEng = -3281.6244 KinEng = 654.8176 Temp = 303.4223
	+PotEng = -3936.4421 E_bond = 0.9719 E_angle = 3.9385
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9704
	+E_coul = 25380.1609 E_long = -30012.4837 Press = -709.6530
	+Volume = 10873.8309
	+SHAKE stats (type/ave/delta) on step 145000
	+ 2 0.957025 6.10008e-06
	+ 2 104.52 0.000444577
	+---------------- Step 145000 ----- CPU = 1318.2900 (sec) ----------------
	+TotEng = -3305.1316 KinEng = 655.6367 Temp = 303.8018
	+PotEng = -3960.7683 E_bond = 3.1006 E_angle = 0.4912
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.1836
	+E_coul = 25274.3291 E_long = -30016.8729 Press = 822.5288
	+Volume = 10822.5940
	+SHAKE stats (type/ave/delta) on step 150000
	+ 2 0.957003 6.85766e-06
	+ 2 104.52 0.00049754
	+---------------- Step 150000 ----- CPU = 1363.9895 (sec) ----------------
	+TotEng = -3294.3601 KinEng = 642.3072 Temp = 297.6254
	+PotEng = -3936.6673 E_bond = 0.8345 E_angle = 1.2302
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7004
	+E_coul = 25315.5607 E_long = -30014.9931 Press = 553.3168
	+Volume = 10858.3368
	+SHAKE stats (type/ave/delta) on step 155000
	+ 2 0.957036 5.87066e-06
	+ 2 104.52 0.000405982
	+---------------- Step 155000 ----- CPU = 1409.8782 (sec) ----------------
	+TotEng = -3301.2440 KinEng = 648.9330 Temp = 300.6955
	+PotEng = -3950.1770 E_bond = 1.3264 E_angle = 0.6304
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.2865
	+E_coul = 25362.7914 E_long = -30015.2116 Press = -857.9612
	+Volume = 11088.9302
	+SHAKE stats (type/ave/delta) on step 160000
	+ 2 0.956989 5.07642e-06
	+ 2 104.52 0.000358211
	+---------------- Step 160000 ----- CPU = 1454.5890 (sec) ----------------
	+TotEng = -3293.4468 KinEng = 668.5445 Temp = 309.7829
	+PotEng = -3961.9912 E_bond = 2.3234 E_angle = 0.5317
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4575
	+E_coul = 25282.3943 E_long = -30015.6981 Press = 904.5284
	+Volume = 10784.8916
	+SHAKE stats (type/ave/delta) on step 165000
	+ 2 0.956991 1.73638e-05
	+ 2 104.52 0.00102903
	+---------------- Step 165000 ----- CPU = 1499.6550 (sec) ----------------
	+TotEng = -3360.4248 KinEng = 617.8434 Temp = 286.2896
	+PotEng = -3978.2682 E_bond = 1.7357 E_angle = 3.3793
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3028
	+E_coul = 25307.2090 E_long = -30013.8951 Press = -641.6704
	+Volume = 10897.5820
	+SHAKE stats (type/ave/delta) on step 170000
	+ 2 0.956959 4.71829e-06
	+ 2 104.52 0.00041398
	+---------------- Step 170000 ----- CPU = 1544.6391 (sec) ----------------
	+TotEng = -3244.7800 KinEng = 647.1740 Temp = 299.8805
	+PotEng = -3891.9540 E_bond = 2.0720 E_angle = 1.0380
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5599
	+E_coul = 25375.0983 E_long = -30014.7222 Press = 174.8219
	+Volume = 11092.6775
	+SHAKE stats (type/ave/delta) on step 175000
	+ 2 0.956951 1.0174e-05
	+ 2 104.52 0.00112007
	+---------------- Step 175000 ----- CPU = 1590.8344 (sec) ----------------
	+TotEng = -3295.2851 KinEng = 671.8018 Temp = 311.2922
	+PotEng = -3967.0869 E_bond = 1.3438 E_angle = 1.3403
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 860.0796
	+E_coul = 25184.9837 E_long = -30014.8342 Press = 2961.1016
	+Volume = 10459.6029
	+SHAKE stats (type/ave/delta) on step 180000
	+ 2 0.957007 1.78346e-05
	+ 2 104.52 0.00105557
	+---------------- Step 180000 ----- CPU = 1637.6513 (sec) ----------------
	+TotEng = -3290.2959 KinEng = 641.7186 Temp = 297.3526
	+PotEng = -3932.0145 E_bond = 1.6862 E_angle = 0.4257
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1781
	+E_coul = 25325.7679 E_long = -30012.0724 Press = -86.9227
	+Volume = 11211.8392
	+SHAKE stats (type/ave/delta) on step 185000
	+ 2 0.957012 5.0665e-06
	+ 2 104.52 0.000437278
	+---------------- Step 185000 ----- CPU = 1683.3048 (sec) ----------------
	+TotEng = -3299.3554 KinEng = 654.9746 Temp = 303.4950
	+PotEng = -3954.3300 E_bond = 1.2383 E_angle = 1.5683
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.5876
	+E_coul = 25279.2440 E_long = -30014.9682 Press = 596.2667
	+Volume = 10883.0565
	+SHAKE stats (type/ave/delta) on step 190000
	+ 2 0.957008 5.47574e-06
	+ 2 104.52 0.000473028
	+---------------- Step 190000 ----- CPU = 1728.5069 (sec) ----------------
	+TotEng = -3325.0188 KinEng = 647.9757 Temp = 300.2519
	+PotEng = -3972.9945 E_bond = 1.9411 E_angle = 2.5958
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1854
	+E_coul = 25311.3234 E_long = -30017.0401 Press = -633.3418
	+Volume = 11035.6311
	+SHAKE stats (type/ave/delta) on step 195000
	+ 2 0.956986 1.03084e-05
	+ 2 104.52 0.000612563
	+---------------- Step 195000 ----- CPU = 1776.1975 (sec) ----------------
	+TotEng = -3291.1713 KinEng = 639.6091 Temp = 296.3751
	+PotEng = -3930.7804 E_bond = 1.1636 E_angle = 2.1477
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5959
	+E_coul = 25355.7297 E_long = -30014.4174 Press = -513.0286
	+Volume = 11282.9563
	+SHAKE stats (type/ave/delta) on step 200000
	+ 2 0.956971 8.17414e-06
	+ 2 104.52 0.00049289
	+---------------- Step 200000 ----- CPU = 1822.1755 (sec) ----------------
	+TotEng = -3333.2677 KinEng = 627.0054 Temp = 290.5349
	+PotEng = -3960.2730 E_bond = 0.7624 E_angle = 1.3168
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2251
	+E_coul = 25292.6043 E_long = -30014.1816 Press = 678.5686
	+Volume = 10841.0172
	+SHAKE stats (type/ave/delta) on step 205000
	+ 2 0.957035 4.24442e-06
	+ 2 104.52 0.000401991
	+---------------- Step 205000 ----- CPU = 1868.6795 (sec) ----------------
	+TotEng = -3316.7762 KinEng = 653.2097 Temp = 302.6772
	+PotEng = -3969.9859 E_bond = 2.2602 E_angle = 2.3062
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6257
	+E_coul = 25310.1275 E_long = -30014.3055 Press = -377.6501
	+Volume = 11129.5781
	+SHAKE stats (type/ave/delta) on step 210000
	+ 2 0.956995 7.06412e-06
	+ 2 104.52 0.000626791
	+---------------- Step 210000 ----- CPU = 1914.3501 (sec) ----------------
	+TotEng = -3250.5762 KinEng = 644.3912 Temp = 298.5910
	+PotEng = -3894.9674 E_bond = 1.1268 E_angle = 1.9973
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.0845
	+E_coul = 25433.9891 E_long = -30015.1651 Press = -579.9123
	+Volume = 10942.4951
	+SHAKE stats (type/ave/delta) on step 215000
	+ 2 0.956974 1.02558e-05
	+ 2 104.52 0.000955065
	+---------------- Step 215000 ----- CPU = 1959.6864 (sec) ----------------
	+TotEng = -3251.6480 KinEng = 648.0439 Temp = 300.2836
	+PotEng = -3899.6919 E_bond = 1.4544 E_angle = 0.4459
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5207
	+E_coul = 25401.8998 E_long = -30013.0127 Press = -42.4642
	+Volume = 11075.1329
	+SHAKE stats (type/ave/delta) on step 220000
	+ 2 0.956985 9.3097e-06
	+ 2 104.52 0.000626811
	+---------------- Step 220000 ----- CPU = 2005.4818 (sec) ----------------
	+TotEng = -3276.6555 KinEng = 678.8949 Temp = 314.5790
	+PotEng = -3955.5504 E_bond = 2.8313 E_angle = 1.9101
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7684
	+E_coul = 25322.0522 E_long = -30015.1123 Press = 184.6773
	+Volume = 10944.5081
	+SHAKE stats (type/ave/delta) on step 225000
	+ 2 0.957004 7.87066e-06
	+ 2 104.52 0.000578292
	+---------------- Step 225000 ----- CPU = 2051.6483 (sec) ----------------
	+TotEng = -3234.6686 KinEng = 648.5920 Temp = 300.5375
	+PotEng = -3883.2605 E_bond = 0.9187 E_angle = 2.3833
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5012
	+E_coul = 25434.5578 E_long = -30014.6215 Press = -461.0571
	+Volume = 11046.4199
	+SHAKE stats (type/ave/delta) on step 230000
	+ 2 0.956994 5.00169e-06
	+ 2 104.52 0.000485511
	+---------------- Step 230000 ----- CPU = 2096.3337 (sec) ----------------
	+TotEng = -3373.7802 KinEng = 622.2320 Temp = 288.3231
	+PotEng = -3996.0122 E_bond = 1.5056 E_angle = 2.9749
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.0959
	+E_coul = 25266.1826 E_long = -30014.7712 Press = -501.5000
	+Volume = 11131.5919
	+SHAKE stats (type/ave/delta) on step 235000
	+ 2 0.957 5.24554e-06
	+ 2 104.52 0.00042579
	+---------------- Step 235000 ----- CPU = 2142.0998 (sec) ----------------
	+TotEng = -3337.5913 KinEng = 625.9916 Temp = 290.0652
	+PotEng = -3963.5829 E_bond = 0.3875 E_angle = 1.5871
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.7738
	+E_coul = 25328.5989 E_long = -30015.9301 Press = -767.4166
	+Volume = 11053.1226
	+SHAKE stats (type/ave/delta) on step 240000
	+ 2 0.957062 8.67733e-06
	+ 2 104.52 0.000581563
	+---------------- Step 240000 ----- CPU = 2186.8258 (sec) ----------------
	+TotEng = -3266.6302 KinEng = 676.6519 Temp = 313.5396
	+PotEng = -3943.2821 E_bond = 0.5961 E_angle = 2.2643
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2505
	+E_coul = 25329.5753 E_long = -30016.9683 Press = 423.0248
	+Volume = 10820.6669
	+SHAKE stats (type/ave/delta) on step 245000
	+ 2 0.957005 5.70504e-06
	+ 2 104.52 0.000414264
	+---------------- Step 245000 ----- CPU = 2231.6546 (sec) ----------------
	+TotEng = -3353.3325 KinEng = 619.5937 Temp = 287.1006
	+PotEng = -3972.9263 E_bond = 0.7347 E_angle = 1.2504
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6619
	+E_coul = 25318.1791 E_long = -30017.7524 Press = -698.2671
	+Volume = 11018.4597
	+SHAKE stats (type/ave/delta) on step 250000
	+ 2 0.95702 6.77971e-06
	+ 2 104.52 0.000683484
	+---------------- Step 250000 ----- CPU = 2277.6584 (sec) ----------------
	+TotEng = -3247.1854 KinEng = 639.8384 Temp = 296.4814
	+PotEng = -3887.0238 E_bond = 3.2728 E_angle = 3.1778
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8617
	+E_coul = 25399.2953 E_long = -30010.6313 Press = 498.2658
	+Volume = 10904.7238
	+Loop time of 2277.66 on 6 procs for 250000 steps with 1085 atoms
	+
	+Pair time (%) = 1688.15 (74.1176)
	+Bond time (%) = 0.286714 (0.0125881)
	+Kspce time (%) = 263.054 (11.5493)
	+Neigh time (%) = 65.1812 (2.86176)
	+Comm time (%) = 93.7683 (4.11687)
	+Outpt time (%) = 0.00301067 (0.000132183)
	+Other time (%) = 167.218 (7.34167)
	+
	+Nlocal: 180.833 ave 190 max 168 min
	+Histogram: 1 0 0 0 0 3 0 1 0 1
	+Nghost: 5058.83 ave 5086 max 5042 min
	+Histogram: 1 1 1 1 1 0 0 0 0 1
	+Neighs: 69242 ave 74003 max 66251 min
	+Histogram: 2 2 0 0 0 0 0 0 1 1
	+
	+Total # of neighbors = 415452
	+Ave neighs/atom = 382.905
	+Ave special neighs/atom = 2.00922
	+Neighbor list builds = 19838
	+Dangerous builds = 2399
	+
	+reset_timestep 0
	+
	+variable lambda equal ramp(1.0,0.0)
	+
	+fix fADAPT all adapt/fep 125000 pair lj/cut/tip4p/long/soft lambda 12 34 v_lambda after yes
	+
	+variable dlambda equal -0.05
	+
	+compute cFEP all fep ${temp} pair lj/cut/tip4p/long/soft lambda 12 34 v_dlambda
	+compute cFEP all fep 300 pair lj/cut/tip4p/long/soft lambda 12 34 v_dlambda
	+
	+fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep10.lmp
	+
	+# compute cRDF all rdf 100 3 3 3 4 4 4
	+# fix fRDF all ave/time 2000 500 ${nsteps} c_cRDF file rdf.lammps mode vector
	+
	+group owater type 3
	+360 atoms in group owater
	+compute cMSD owater msd
	+fix fMSD owater ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+fix fMSD owater ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	+
	+dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	+dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz
	+dump_modify dCONF element C H O H
	+
	+run ${nsteps}
	+run 2500000
	+PPPM initialization ...
	+ G vector (1/distance) = 0.285843
	+ grid = 15 15 15
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.0144796
	+ estimated relative force accuracy = 4.36047e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 3696 675
	+FEP settings ...
	+ temperature = 300.000000
	+ tail no
	+ lj/cut/tip4p/long/soft lambda 1-2 3-4
	+SHAKE stats (type/ave/delta) on step 0
	+ 2 0.95702 6.77971e-06
	+ 2 104.52 0.000683484
	+Memory usage per processor = 7.22347 Mbytes
	+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	+TotEng = -3247.2102 KinEng = 639.8384 Temp = 296.4814
	+PotEng = -3887.0486 E_bond = 3.2728 E_angle = 3.1778
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8617
	+E_coul = 27133.0899 E_long = -31744.4508 Press = 495.4427
	+Volume = 10904.7238
	+SHAKE stats (type/ave/delta) on step 5000
	+ 2 0.957006 5.3293e-06
	+ 2 104.52 0.00039328
	+---------------- Step 5000 ----- CPU = 45.5096 (sec) ----------------
	+TotEng = -3328.7892 KinEng = 646.1501 Temp = 299.4060
	+PotEng = -3974.9392 E_bond = 1.0886 E_angle = 1.6626
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7802
	+E_coul = 27003.3807 E_long = -31748.8513 Press = 573.3621
	+Volume = 10840.7839
	+SHAKE stats (type/ave/delta) on step 10000
	+ 2 0.956998 5.46421e-06
	+ 2 104.52 0.000480508
	+---------------- Step 10000 ----- CPU = 90.4484 (sec) ----------------
	+TotEng = -3272.8755 KinEng = 641.2280 Temp = 297.1253
	+PotEng = -3914.1035 E_bond = 2.1268 E_angle = 1.6573
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.6168
	+E_coul = 27157.1307 E_long = -31750.6350 Press = -990.4329
	+Volume = 11054.5810
	+SHAKE stats (type/ave/delta) on step 15000
	+ 2 0.957046 4.61567e-06
	+ 2 104.52 0.000379913
	+---------------- Step 15000 ----- CPU = 136.1162 (sec) ----------------
	+TotEng = -3294.2213 KinEng = 662.7668 Temp = 307.1057
	+PotEng = -3956.9881 E_bond = 1.1292 E_angle = 0.6601
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.5853
	+E_coul = 27020.2692 E_long = -31747.6317 Press = 460.5807
	+Volume = 11072.5695
	+SHAKE stats (type/ave/delta) on step 20000
	+ 2 0.957017 1.17793e-05
	+ 2 104.52 0.00142293
	+---------------- Step 20000 ----- CPU = 182.0035 (sec) ----------------
	+TotEng = -3324.7221 KinEng = 627.9593 Temp = 290.9770
	+PotEng = -3952.6813 E_bond = 1.9203 E_angle = 1.6782
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8177
	+E_coul = 27089.6518 E_long = -31751.7493 Press = -714.1644
	+Volume = 10949.9409
	+SHAKE stats (type/ave/delta) on step 25000
	+ 2 0.957015 1.08998e-05
	+ 2 104.52 0.00084596
	+---------------- Step 25000 ----- CPU = 227.8742 (sec) ----------------
	+TotEng = -3326.6643 KinEng = 624.1091 Temp = 289.1929
	+PotEng = -3950.7734 E_bond = 0.4885 E_angle = 1.0690
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6619
	+E_coul = 27040.9234 E_long = -31750.9162 Press = -72.0574
	+Volume = 11118.6671
	+SHAKE stats (type/ave/delta) on step 30000
	+ 2 0.957021 4.90626e-06
	+ 2 104.52 0.000473692
	+---------------- Step 30000 ----- CPU = 276.5185 (sec) ----------------
	+TotEng = -3294.0655 KinEng = 652.8037 Temp = 302.4891
	+PotEng = -3946.8691 E_bond = 0.9685 E_angle = 0.5764
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1560
	+E_coul = 27085.6421 E_long = -31750.2121 Press = -268.3681
	+Volume = 10949.6104
	+SHAKE stats (type/ave/delta) on step 35000
	+ 2 0.956949 7.6714e-06
	+ 2 104.52 0.000720106
	+---------------- Step 35000 ----- CPU = 325.0597 (sec) ----------------
	+TotEng = -3269.4196 KinEng = 649.7184 Temp = 301.0595
	+PotEng = -3919.1381 E_bond = 0.6630 E_angle = 1.3398
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0998
	+E_coul = 27098.1283 E_long = -31749.3690 Press = -186.1316
	+Volume = 11080.6525
	+SHAKE stats (type/ave/delta) on step 40000
	+ 2 0.957009 5.17228e-06
	+ 2 104.52 0.000421519
	+---------------- Step 40000 ----- CPU = 372.6156 (sec) ----------------
	+TotEng = -3309.5404 KinEng = 622.9128 Temp = 288.6386
	+PotEng = -3932.4532 E_bond = 0.4226 E_angle = 1.1392
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.5519
	+E_coul = 27096.1759 E_long = -31749.7428 Press = -258.8215
	+Volume = 10955.3133
	+SHAKE stats (type/ave/delta) on step 45000
	+ 2 0.957014 1.38139e-05
	+ 2 104.52 0.000841167
	+---------------- Step 45000 ----- CPU = 420.6826 (sec) ----------------
	+TotEng = -3276.4803 KinEng = 635.5688 Temp = 294.5030
	+PotEng = -3912.0491 E_bond = 0.5522 E_angle = 1.4714
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7084
	+E_coul = 27097.9383 E_long = -31751.7195 Press = 375.7500
	+Volume = 10983.9489
	+SHAKE stats (type/ave/delta) on step 50000
	+ 2 0.957023 1.20422e-05
	+ 2 104.52 0.000735749
	+---------------- Step 50000 ----- CPU = 469.0110 (sec) ----------------
	+TotEng = -3285.7677 KinEng = 661.1836 Temp = 306.3721
	+PotEng = -3946.9513 E_bond = 0.9480 E_angle = 0.7063
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4610
	+E_coul = 27097.6302 E_long = -31749.6968 Press = -621.4489
	+Volume = 10944.8194
	+SHAKE stats (type/ave/delta) on step 55000
	+ 2 0.957004 7.24893e-06
	+ 2 104.52 0.000724981
	+---------------- Step 55000 ----- CPU = 517.4496 (sec) ----------------
	+TotEng = -3339.8250 KinEng = 622.8481 Temp = 288.6086
	+PotEng = -3962.6731 E_bond = 0.7279 E_angle = 1.2827
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.3027
	+E_coul = 27033.0247 E_long = -31750.0111 Press = 19.5747
	+Volume = 10929.8899
	+SHAKE stats (type/ave/delta) on step 60000
	+ 2 0.956968 4.5319e-06
	+ 2 104.52 0.000389803
	+---------------- Step 60000 ----- CPU = 565.1397 (sec) ----------------
	+TotEng = -3236.3699 KinEng = 654.3300 Temp = 303.1963
	+PotEng = -3890.6999 E_bond = 0.4361 E_angle = 3.5401
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.7237
	+E_coul = 27174.9538 E_long = -31750.3536 Press = -1003.8314
	+Volume = 11259.7929
	+SHAKE stats (type/ave/delta) on step 65000
	+ 2 0.957002 9.59054e-06
	+ 2 104.52 0.000652025
	+---------------- Step 65000 ----- CPU = 613.7904 (sec) ----------------
	+TotEng = -3358.4575 KinEng = 607.3797 Temp = 281.4410
	+PotEng = -3965.8372 E_bond = 0.7000 E_angle = 1.3040
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.9887
	+E_coul = 27120.4998 E_long = -31750.3296 Press = -1801.2342
	+Volume = 10906.6887
	+SHAKE stats (type/ave/delta) on step 70000
	+ 2 0.956993 9.78417e-06
	+ 2 104.52 0.000905381
	+---------------- Step 70000 ----- CPU = 662.2722 (sec) ----------------
	+TotEng = -3312.1449 KinEng = 652.5030 Temp = 302.3498
	+PotEng = -3964.6479 E_bond = 0.6436 E_angle = 2.0754
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.2935
	+E_coul = 27095.9767 E_long = -31751.6371 Press = -874.7120
	+Volume = 10907.3578
	+SHAKE stats (type/ave/delta) on step 75000
	+ 2 0.957073 1.50218e-05
	+ 2 104.52 0.00162806
	+---------------- Step 75000 ----- CPU = 711.5298 (sec) ----------------
	+TotEng = -3334.2267 KinEng = 638.6677 Temp = 295.9389
	+PotEng = -3972.8945 E_bond = 1.0645 E_angle = 1.3235
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2429
	+E_coul = 27033.4360 E_long = -31749.9613 Press = -515.1539
	+Volume = 11136.2031
	+SHAKE stats (type/ave/delta) on step 80000
	+ 2 0.957003 7.45755e-06
	+ 2 104.52 0.000691201
	+---------------- Step 80000 ----- CPU = 759.9303 (sec) ----------------
	+TotEng = -3335.7725 KinEng = 626.7367 Temp = 290.4104
	+PotEng = -3962.5092 E_bond = 2.8685 E_angle = 0.6226
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.1029
	+E_coul = 27051.2021 E_long = -31750.3053 Press = -601.8767
	+Volume = 11101.0980
	+SHAKE stats (type/ave/delta) on step 85000
	+ 2 0.957029 1.10238e-05
	+ 2 104.52 0.000749527
	+---------------- Step 85000 ----- CPU = 808.6125 (sec) ----------------
	+TotEng = -3330.0000 KinEng = 658.0720 Temp = 304.9303
	+PotEng = -3988.0720 E_bond = 0.6360 E_angle = 1.8798
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.9703
	+E_coul = 26968.1900 E_long = -31750.7482 Press = 1099.8620
	+Volume = 10755.7144
	+SHAKE stats (type/ave/delta) on step 90000
	+ 2 0.95697 1.43365e-05
	+ 2 104.52 0.00170274
	+---------------- Step 90000 ----- CPU = 858.3064 (sec) ----------------
	+TotEng = -3290.7353 KinEng = 663.7198 Temp = 307.5473
	+PotEng = -3954.4552 E_bond = 1.0773 E_angle = 0.9626
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1640
	+E_coul = 27019.8799 E_long = -31747.5389 Press = 368.1956
	+Volume = 11022.6419
	+SHAKE stats (type/ave/delta) on step 95000
	+ 2 0.957065 5.92725e-06
	+ 2 104.52 0.000480869
	+---------------- Step 95000 ----- CPU = 905.7862 (sec) ----------------
	+TotEng = -3340.7689 KinEng = 665.1563 Temp = 308.2129
	+PotEng = -4005.9252 E_bond = 1.7026 E_angle = 2.2508
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.0961
	+E_coul = 26936.3642 E_long = -31749.3389 Press = 310.9459
	+Volume = 11195.5041
	+SHAKE stats (type/ave/delta) on step 100000
	+ 2 0.956972 1.18928e-05
	+ 2 104.52 0.000908584
	+---------------- Step 100000 ----- CPU = 952.2954 (sec) ----------------
	+TotEng = -3290.4582 KinEng = 648.3201 Temp = 300.4115
	+PotEng = -3938.7783 E_bond = 1.9880 E_angle = 2.5035
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.5188
	+E_coul = 27054.5048 E_long = -31747.2934 Press = 349.6091
	+Volume = 10848.1692
	+SHAKE stats (type/ave/delta) on step 105000
	+ 2 0.957001 4.46887e-06
	+ 2 104.52 0.000464883
	+---------------- Step 105000 ----- CPU = 1000.2281 (sec) ----------------
	+TotEng = -3261.0482 KinEng = 645.6134 Temp = 299.1573
	+PotEng = -3906.6616 E_bond = 1.4367 E_angle = 2.4828
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6452
	+E_coul = 27115.5333 E_long = -31745.7595 Press = 60.0830
	+Volume = 10908.8270
	+SHAKE stats (type/ave/delta) on step 110000
	+ 2 0.957008 5.08991e-06
	+ 2 104.52 0.000400631
	+---------------- Step 110000 ----- CPU = 1048.7722 (sec) ----------------
	+TotEng = -3290.5446 KinEng = 655.2759 Temp = 303.6346
	+PotEng = -3945.8205 E_bond = 0.7073 E_angle = 3.2320
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2193
	+E_coul = 27079.4973 E_long = -31747.4764 Press = -348.9313
	+Volume = 10927.3663
	+SHAKE stats (type/ave/delta) on step 115000
	+ 2 0.957073 1.31114e-05
	+ 2 104.52 0.000994278
	+---------------- Step 115000 ----- CPU = 1096.1060 (sec) ----------------
	+TotEng = -3247.8019 KinEng = 645.3595 Temp = 299.0397
	+PotEng = -3893.1614 E_bond = 1.0227 E_angle = 1.8394
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3768
	+E_coul = 27135.9720 E_long = -31748.3723 Press = -139.1882
	+Volume = 10988.9364
	+SHAKE stats (type/ave/delta) on step 120000
	+ 2 0.956963 1.22407e-05
	+ 2 104.52 0.00101767
	+---------------- Step 120000 ----- CPU = 1142.7385 (sec) ----------------
	+TotEng = -3326.2075 KinEng = 667.8754 Temp = 309.4729
	+PotEng = -3994.0829 E_bond = 0.9796 E_angle = 0.4938
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.0574
	+E_coul = 26979.1482 E_long = -31750.7620 Press = 867.0909
	+Volume = 10691.9496
	+SHAKE stats (type/ave/delta) on step 125000
	+ 2 0.956969 8.48042e-06
	+ 2 104.52 0.000652829
	+---------------- Step 125000 ----- CPU = 1189.8122 (sec) ----------------
	+TotEng = -3369.6461 KinEng = 607.1935 Temp = 281.3547
	+PotEng = -3976.8396 E_bond = 1.7253 E_angle = 1.3966
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.5606
	+E_coul = 26979.1901 E_long = -31749.7123 Press = 784.3956
	+Volume = 11023.8388
	+SHAKE stats (type/ave/delta) on step 130000
	+ 2 0.957029 6.86644e-06
	+ 2 104.52 0.000546896
	+---------------- Step 130000 ----- CPU = 1235.5860 (sec) ----------------
	+TotEng = -3346.1426 KinEng = 625.7103 Temp = 289.9349
	+PotEng = -3971.8529 E_bond = 2.4196 E_angle = 0.7407
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.9254
	+E_coul = 26960.4332 E_long = -31747.3718 Press = 851.4283
	+Volume = 11158.2507
	+SHAKE stats (type/ave/delta) on step 135000
	+ 2 0.956942 4.56997e-06
	+ 2 104.52 0.000484739
	+---------------- Step 135000 ----- CPU = 1281.3454 (sec) ----------------
	+TotEng = -3234.1378 KinEng = 663.7213 Temp = 307.5480
	+PotEng = -3897.8591 E_bond = 2.0042 E_angle = 1.0686
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7954
	+E_coul = 27137.0489 E_long = -31749.7761 Press = -195.4821
	+Volume = 10964.9293
	+SHAKE stats (type/ave/delta) on step 140000
	+ 2 0.957003 4.30005e-06
	+ 2 104.52 0.000441202
	+---------------- Step 140000 ----- CPU = 1328.8301 (sec) ----------------
	+TotEng = -3277.0723 KinEng = 658.5756 Temp = 305.1636
	+PotEng = -3935.6480 E_bond = 1.2870 E_angle = 1.4595
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.9399
	+E_coul = 27099.3142 E_long = -31749.6487 Press = -335.4152
	+Volume = 10970.6644
	+SHAKE stats (type/ave/delta) on step 145000
	+ 2 0.95702 5.30404e-06
	+ 2 104.52 0.000343794
	+---------------- Step 145000 ----- CPU = 1374.7816 (sec) ----------------
	+TotEng = -3222.4427 KinEng = 686.1301 Temp = 317.9315
	+PotEng = -3908.5728 E_bond = 1.6011 E_angle = 1.2112
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5763
	+E_coul = 27146.1309 E_long = -31749.0922 Press = -580.1974
	+Volume = 11099.5163
	+SHAKE stats (type/ave/delta) on step 150000
	+ 2 0.956995 1.10593e-05
	+ 2 104.52 0.001621
	+---------------- Step 150000 ----- CPU = 1421.1044 (sec) ----------------
	+TotEng = -3338.3437 KinEng = 622.0886 Temp = 288.2567
	+PotEng = -3960.4323 E_bond = 0.9418 E_angle = 1.1907
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3046
	+E_coul = 27052.3009 E_long = -31751.1703 Press = -243.5676
	+Volume = 11029.6355
	+SHAKE stats (type/ave/delta) on step 155000
	+ 2 0.956935 6.66765e-06
	+ 2 104.52 0.000992935
	+---------------- Step 155000 ----- CPU = 1469.3086 (sec) ----------------
	+TotEng = -3327.5144 KinEng = 628.3036 Temp = 291.1365
	+PotEng = -3955.8179 E_bond = 1.1414 E_angle = 1.0733
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.3621
	+E_coul = 27032.5428 E_long = -31747.9375 Press = -25.4005
	+Volume = 11021.1240
	+SHAKE stats (type/ave/delta) on step 160000
	+ 2 0.956993 7.36367e-06
	+ 2 104.52 0.000778261
	+---------------- Step 160000 ----- CPU = 1518.0855 (sec) ----------------
	+TotEng = -3230.2194 KinEng = 660.0671 Temp = 305.8548
	+PotEng = -3890.2866 E_bond = 1.0473 E_angle = 1.7241
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6471
	+E_coul = 27115.4422 E_long = -31747.1473 Press = 369.1288
	+Volume = 11095.2683
	+SHAKE stats (type/ave/delta) on step 165000
	+ 2 0.957046 4.8178e-06
	+ 2 104.52 0.000470275
	+---------------- Step 165000 ----- CPU = 1567.2691 (sec) ----------------
	+TotEng = -3347.1770 KinEng = 606.1281 Temp = 280.8611
	+PotEng = -3953.3051 E_bond = 1.2118 E_angle = 0.8073
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2242
	+E_coul = 27083.2335 E_long = -31751.7818 Press = -1137.7944
	+Volume = 11262.4202
	+SHAKE stats (type/ave/delta) on step 170000
	+ 2 0.956992 5.46091e-06
	+ 2 104.52 0.000395393
	+---------------- Step 170000 ----- CPU = 1616.4030 (sec) ----------------
	+TotEng = -3325.7139 KinEng = 624.8087 Temp = 289.5171
	+PotEng = -3950.5226 E_bond = 0.7709 E_angle = 1.0498
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5154
	+E_coul = 27043.4095 E_long = -31748.2682 Press = 109.4759
	+Volume = 11041.9061
	+SHAKE stats (type/ave/delta) on step 175000
	+ 2 0.956958 4.96276e-06
	+ 2 104.52 0.000459165
	+---------------- Step 175000 ----- CPU = 1664.3671 (sec) ----------------
	+TotEng = -3291.1527 KinEng = 657.5078 Temp = 304.6688
	+PotEng = -3948.6605 E_bond = 0.9916 E_angle = 3.6192
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.3226
	+E_coul = 26994.3911 E_long = -31746.9851 Press = 932.0161
	+Volume = 11100.7241
	+SHAKE stats (type/ave/delta) on step 180000
	+ 2 0.957024 7.4436e-06
	+ 2 104.52 0.000775609
	+---------------- Step 180000 ----- CPU = 1712.8459 (sec) ----------------
	+TotEng = -3272.3691 KinEng = 654.0577 Temp = 303.0702
	+PotEng = -3926.4268 E_bond = 0.3313 E_angle = 0.7128
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3180
	+E_coul = 27056.7865 E_long = -31750.5753 Press = 679.3884
	+Volume = 11084.5732
	+SHAKE stats (type/ave/delta) on step 185000
	+ 2 0.956997 5.20189e-06
	+ 2 104.52 0.000449568
	+---------------- Step 185000 ----- CPU = 1761.0884 (sec) ----------------
	+TotEng = -3322.2657 KinEng = 627.6668 Temp = 290.8414
	+PotEng = -3949.9325 E_bond = 1.9822 E_angle = 0.3252
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7149
	+E_coul = 27079.7376 E_long = -31747.6924 Press = -667.0362
	+Volume = 11043.3960
	+SHAKE stats (type/ave/delta) on step 190000
	+ 2 0.957022 6.24639e-06
	+ 2 104.52 0.000420586
	+---------------- Step 190000 ----- CPU = 1809.3339 (sec) ----------------
	+TotEng = -3275.7210 KinEng = 666.9271 Temp = 309.0334
	+PotEng = -3942.6481 E_bond = 0.2902 E_angle = 0.4664
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4867
	+E_coul = 27071.7353 E_long = -31750.6267 Press = -370.8971
	+Volume = 11117.6373
	+SHAKE stats (type/ave/delta) on step 195000
	+ 2 0.957018 5.36032e-06
	+ 2 104.52 0.000518591
	+---------------- Step 195000 ----- CPU = 1857.3217 (sec) ----------------
	+TotEng = -3353.7421 KinEng = 626.3395 Temp = 290.2264
	+PotEng = -3980.0815 E_bond = 0.4161 E_angle = 0.4946
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.3556
	+E_coul = 27023.5625 E_long = -31747.9102 Press = -169.4176
	+Volume = 10886.3999
	+SHAKE stats (type/ave/delta) on step 200000
	+ 2 0.957014 6.28349e-06
	+ 2 104.52 0.000535107
	+---------------- Step 200000 ----- CPU = 1904.9512 (sec) ----------------
	+TotEng = -3345.2895 KinEng = 612.1480 Temp = 283.6505
	+PotEng = -3957.4374 E_bond = 0.3691 E_angle = 1.0967
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.6137
	+E_coul = 27049.3334 E_long = -31749.8503 Press = -70.4500
	+Volume = 10987.3856
	+SHAKE stats (type/ave/delta) on step 205000
	+ 2 0.957007 4.79586e-06
	+ 2 104.52 0.000485412
	+---------------- Step 205000 ----- CPU = 1952.0817 (sec) ----------------
	+TotEng = -3292.5795 KinEng = 647.8945 Temp = 300.2143
	+PotEng = -3940.4740 E_bond = 1.7038 E_angle = 2.4070
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5687
	+E_coul = 27060.5998 E_long = -31750.7533 Press = -600.3070
	+Volume = 11320.2093
	+SHAKE stats (type/ave/delta) on step 210000
	+ 2 0.95693 5.60052e-06
	+ 2 104.52 0.00041251
	+---------------- Step 210000 ----- CPU = 1998.5632 (sec) ----------------
	+TotEng = -3320.0188 KinEng = 628.7497 Temp = 291.3432
	+PotEng = -3948.7685 E_bond = 0.5943 E_angle = 2.0010
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5023
	+E_coul = 27083.1230 E_long = -31751.9890 Press = -485.7910
	+Volume = 10967.5934
	+SHAKE stats (type/ave/delta) on step 215000
	+ 2 0.956989 1.26509e-05
	+ 2 104.52 0.000898602
	+---------------- Step 215000 ----- CPU = 2044.6924 (sec) ----------------
	+TotEng = -3266.4219 KinEng = 660.9972 Temp = 306.2857
	+PotEng = -3927.4191 E_bond = 0.4672 E_angle = 1.0278
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7423
	+E_coul = 27086.1920 E_long = -31745.8484 Press = -264.2995
	+Volume = 11238.7921
	+SHAKE stats (type/ave/delta) on step 220000
	+ 2 0.956891 7.35901e-06
	+ 2 104.52 0.000614334
	+---------------- Step 220000 ----- CPU = 2092.0889 (sec) ----------------
	+TotEng = -3265.6552 KinEng = 657.8149 Temp = 304.8112
	+PotEng = -3923.4702 E_bond = 0.9198 E_angle = 0.7419
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.4101
	+E_coul = 27108.5515 E_long = -31749.0935 Press = 62.6629
	+Volume = 10969.5615
	+SHAKE stats (type/ave/delta) on step 225000
	+ 2 0.957012 9.19435e-06
	+ 2 104.52 0.000581163
	+---------------- Step 225000 ----- CPU = 2140.3165 (sec) ----------------
	+TotEng = -3310.6139 KinEng = 656.0693 Temp = 304.0023
	+PotEng = -3966.6832 E_bond = 1.6220 E_angle = 0.8703
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.7102
	+E_coul = 26979.6206 E_long = -31748.5063 Press = 576.4573
	+Volume = 11127.3204
	+SHAKE stats (type/ave/delta) on step 230000
	+ 2 0.95704 7.77158e-06
	+ 2 104.52 0.000630951
	+---------------- Step 230000 ----- CPU = 2188.4118 (sec) ----------------
	+TotEng = -3383.7164 KinEng = 655.0778 Temp = 303.5429
	+PotEng = -4038.7942 E_bond = 0.8227 E_angle = 0.9987
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 863.2931
	+E_coul = 26846.1844 E_long = -31750.0931 Press = 1740.9036
	+Volume = 10903.8076
	+SHAKE stats (type/ave/delta) on step 235000
	+ 2 0.957018 6.24246e-06
	+ 2 104.52 0.000403646
	+---------------- Step 235000 ----- CPU = 2236.0129 (sec) ----------------
	+TotEng = -3266.4215 KinEng = 685.0196 Temp = 317.4169
	+PotEng = -3951.4411 E_bond = 0.9463 E_angle = 4.2776
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.9400
	+E_coul = 26993.8657 E_long = -31747.4706 Press = 1273.1553
	+Volume = 10968.4652
	+SHAKE stats (type/ave/delta) on step 240000
	+ 2 0.957024 4.56796e-06
	+ 2 104.52 0.000493475
	+---------------- Step 240000 ----- CPU = 2284.3185 (sec) ----------------
	+TotEng = -3279.6315 KinEng = 662.3536 Temp = 306.9142
	+PotEng = -3941.9851 E_bond = 0.5754 E_angle = 2.1602
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6550
	+E_coul = 27099.5533 E_long = -31749.9290 Press = -636.6149
	+Volume = 11028.5031
	+SHAKE stats (type/ave/delta) on step 245000
	+ 2 0.95698 8.8357e-06
	+ 2 104.52 0.000620858
	+---------------- Step 245000 ----- CPU = 2332.5433 (sec) ----------------
	+TotEng = -3352.4158 KinEng = 633.2722 Temp = 293.4388
	+PotEng = -3985.6880 E_bond = 1.0328 E_angle = 1.0634
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2770
	+E_coul = 27005.9696 E_long = -31752.0307 Press = -27.3091
	+Volume = 11078.1248
	+SHAKE stats (type/ave/delta) on step 250000
	+ 2 0.956981 7.45741e-06
	+ 2 104.52 0.000469078
	+---------------- Step 250000 ----- CPU = 2380.7226 (sec) ----------------
	+TotEng = -3292.1192 KinEng = 653.8512 Temp = 302.9745
	+PotEng = -3945.9704 E_bond = 0.0910 E_angle = 1.9782
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7833
	+E_coul = 27044.3551 E_long = -31748.1782 Press = 517.3284
	+Volume = 10927.5805
	+SHAKE stats (type/ave/delta) on step 255000
	+ 2 0.956934 9.361e-06
	+ 2 104.52 0.00071429
	+---------------- Step 255000 ----- CPU = 2426.8396 (sec) ----------------
	+TotEng = -3334.9975 KinEng = 659.1450 Temp = 305.4275
	+PotEng = -3994.1425 E_bond = 1.0075 E_angle = 1.0610
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1365
	+E_coul = 27020.1084 E_long = -31751.4559 Press = -724.5508
	+Volume = 11073.3493
	+SHAKE stats (type/ave/delta) on step 260000
	+ 2 0.956943 1.86214e-05
	+ 2 104.52 0.00190242
	+---------------- Step 260000 ----- CPU = 2472.0105 (sec) ----------------
	+TotEng = -3263.2816 KinEng = 641.6661 Temp = 297.3283
	+PotEng = -3904.9477 E_bond = 2.7691 E_angle = 1.9615
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6586
	+E_coul = 27123.6505 E_long = -31745.9873 Press = -424.6986
	+Volume = 11036.8358
	+SHAKE stats (type/ave/delta) on step 265000
	+ 2 0.957024 6.72792e-06
	+ 2 104.52 0.000577036
	+---------------- Step 265000 ----- CPU = 2517.5365 (sec) ----------------
	+TotEng = -3252.3239 KinEng = 669.2865 Temp = 310.1267
	+PotEng = -3921.6104 E_bond = 0.9275 E_angle = 1.0022
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7141
	+E_coul = 27119.7593 E_long = -31750.0135 Press = -781.2370
	+Volume = 11085.2690
	+SHAKE stats (type/ave/delta) on step 270000
	+ 2 0.957009 4.77745e-06
	+ 2 104.52 0.000462287
	+---------------- Step 270000 ----- CPU = 2564.1481 (sec) ----------------
	+TotEng = -3283.9143 KinEng = 620.5400 Temp = 287.5391
	+PotEng = -3904.4543 E_bond = 2.0535 E_angle = 2.9443
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0589
	+E_coul = 27120.4990 E_long = -31751.0100 Press = -255.6552
	+Volume = 11027.6826
	+SHAKE stats (type/ave/delta) on step 275000
	+ 2 0.956961 4.62823e-06
	+ 2 104.52 0.000472888
	+---------------- Step 275000 ----- CPU = 2610.0869 (sec) ----------------
	+TotEng = -3330.9557 KinEng = 644.5017 Temp = 298.6422
	+PotEng = -3975.4574 E_bond = 2.9454 E_angle = 3.7035
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9219
	+E_coul = 27005.4981 E_long = -31751.5263 Press = -143.6383
	+Volume = 11039.7976
	+SHAKE stats (type/ave/delta) on step 280000
	+ 2 0.957042 8.62034e-06
	+ 2 104.52 0.000751147
	+---------------- Step 280000 ----- CPU = 2658.9442 (sec) ----------------
	+TotEng = -3342.0853 KinEng = 643.1368 Temp = 298.0098
	+PotEng = -3985.2221 E_bond = 2.1526 E_angle = 1.0425
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.2769
	+E_coul = 26958.3312 E_long = -31750.0253 Press = 718.8800
	+Volume = 11192.2348
	+SHAKE stats (type/ave/delta) on step 285000
	+ 2 0.956979 8.35483e-06
	+ 2 104.52 0.000501818
	+---------------- Step 285000 ----- CPU = 2707.4203 (sec) ----------------
	+TotEng = -3368.5605 KinEng = 610.5378 Temp = 282.9044
	+PotEng = -3979.0984 E_bond = 1.1167 E_angle = 0.8412
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.9234
	+E_coul = 26972.8575 E_long = -31749.8373 Press = 760.5359
	+Volume = 10887.8174
	+SHAKE stats (type/ave/delta) on step 290000
	+ 2 0.956978 5.9524e-06
	+ 2 104.52 0.000495056
	+---------------- Step 290000 ----- CPU = 2755.8257 (sec) ----------------
	+TotEng = -3305.0463 KinEng = 638.7748 Temp = 295.9885
	+PotEng = -3943.8211 E_bond = 1.0270 E_angle = 0.9491
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4449
	+E_coul = 27036.7917 E_long = -31748.0338 Press = 122.1167
	+Volume = 11093.0372
	+SHAKE stats (type/ave/delta) on step 295000
	+ 2 0.95703 7.44122e-06
	+ 2 104.52 0.000436681
	+---------------- Step 295000 ----- CPU = 2804.6385 (sec) ----------------
	+TotEng = -3179.4777 KinEng = 705.4471 Temp = 326.8825
	+PotEng = -3884.9249 E_bond = 2.6894 E_angle = 1.4273
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.2326
	+E_coul = 27161.6732 E_long = -31748.9474 Press = -552.6314
	+Volume = 11227.0467
	+SHAKE stats (type/ave/delta) on step 300000
	+ 2 0.956928 1.09209e-05
	+ 2 104.52 0.000801304
	+---------------- Step 300000 ----- CPU = 2852.5451 (sec) ----------------
	+TotEng = -3321.9317 KinEng = 671.0667 Temp = 310.9516
	+PotEng = -3992.9984 E_bond = 0.4412 E_angle = 2.1751
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8605
	+E_coul = 27004.5044 E_long = -31750.9796 Press = 163.3873
	+Volume = 10735.6887
	+SHAKE stats (type/ave/delta) on step 305000
	+ 2 0.95697 9.19645e-06
	+ 2 104.52 0.000729526
	+---------------- Step 305000 ----- CPU = 2901.1418 (sec) ----------------
	+TotEng = -3274.3677 KinEng = 661.0894 Temp = 306.3285
	+PotEng = -3935.4571 E_bond = 0.9514 E_angle = 2.2141
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.9085
	+E_coul = 27127.6399 E_long = -31749.1710 Press = -995.4156
	+Volume = 10923.0223
	+SHAKE stats (type/ave/delta) on step 310000
	+ 2 0.957 8.11489e-06
	+ 2 104.52 0.000882888
	+---------------- Step 310000 ----- CPU = 2948.7836 (sec) ----------------
	+TotEng = -3261.6237 KinEng = 648.5459 Temp = 300.5162
	+PotEng = -3910.1696 E_bond = 0.4482 E_angle = 3.0468
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4580
	+E_coul = 27098.1739 E_long = -31748.2965 Press = 584.2417
	+Volume = 10895.4264
	+SHAKE stats (type/ave/delta) on step 315000
	+ 2 0.957031 8.61433e-06
	+ 2 104.52 0.000613011
	+---------------- Step 315000 ----- CPU = 2996.7182 (sec) ----------------
	+TotEng = -3274.2924 KinEng = 636.8310 Temp = 295.0879
	+PotEng = -3911.1235 E_bond = 1.6545 E_angle = 1.6024
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.4381
	+E_coul = 27035.8176 E_long = -31747.6359 Press = 1332.0208
	+Volume = 11029.3418
	+SHAKE stats (type/ave/delta) on step 320000
	+ 2 0.956965 6.61774e-06
	+ 2 104.52 0.000389234
	+---------------- Step 320000 ----- CPU = 3044.6858 (sec) ----------------
	+TotEng = -3283.0436 KinEng = 655.7666 Temp = 303.8620
	+PotEng = -3938.8102 E_bond = 0.7906 E_angle = 1.0132
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.9311
	+E_coul = 27028.4820 E_long = -31750.0271 Press = 775.9268
	+Volume = 10932.8224
	+SHAKE stats (type/ave/delta) on step 325000
	+ 2 0.957008 7.97058e-06
	+ 2 104.52 0.000634735
	+---------------- Step 325000 ----- CPU = 3093.8064 (sec) ----------------
	+TotEng = -3336.9447 KinEng = 616.5134 Temp = 285.6733
	+PotEng = -3953.4580 E_bond = 1.3760 E_angle = 2.9968
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5853
	+E_coul = 27029.3635 E_long = -31747.7797 Press = 248.8050
	+Volume = 11072.0321
	+SHAKE stats (type/ave/delta) on step 330000
	+ 2 0.957034 8.52382e-06
	+ 2 104.52 0.000656581
	+---------------- Step 330000 ----- CPU = 3140.6271 (sec) ----------------
	+TotEng = -3330.6853 KinEng = 636.0576 Temp = 294.7295
	+PotEng = -3966.7429 E_bond = 0.5342 E_angle = 3.3002
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7484
	+E_coul = 27045.0678 E_long = -31750.3934 Press = -300.7077
	+Volume = 10948.2151
	+SHAKE stats (type/ave/delta) on step 335000
	+ 2 0.957064 4.98434e-06
	+ 2 104.52 0.000387362
	+---------------- Step 335000 ----- CPU = 3187.5662 (sec) ----------------
	+TotEng = -3261.6421 KinEng = 656.6228 Temp = 304.2588
	+PotEng = -3918.2649 E_bond = 1.4537 E_angle = 1.8371
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9197
	+E_coul = 27130.1701 E_long = -31747.6456 Press = -521.0231
	+Volume = 11073.2272
	+SHAKE stats (type/ave/delta) on step 340000
	+ 2 0.956994 5.41777e-06
	+ 2 104.52 0.000497943
	+---------------- Step 340000 ----- CPU = 3234.7046 (sec) ----------------
	+TotEng = -3298.4111 KinEng = 617.3770 Temp = 286.0735
	+PotEng = -3915.7882 E_bond = 0.2042 E_angle = 2.3615
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.8125
	+E_coul = 27073.7001 E_long = -31749.8665 Press = 378.7470
	+Volume = 11016.7251
	+SHAKE stats (type/ave/delta) on step 345000
	+ 2 0.957008 9.11994e-06
	+ 2 104.52 0.000624699
	+---------------- Step 345000 ----- CPU = 3282.1319 (sec) ----------------
	+TotEng = -3333.8249 KinEng = 621.1502 Temp = 287.8218
	+PotEng = -3954.9751 E_bond = 0.5810 E_angle = 1.1151
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.8840
	+E_coul = 27000.5272 E_long = -31749.0823 Press = 1228.1792
	+Volume = 10711.7871
	+SHAKE stats (type/ave/delta) on step 350000
	+ 2 0.957005 7.34847e-06
	+ 2 104.52 0.000751973
	+---------------- Step 350000 ----- CPU = 3329.3212 (sec) ----------------
	+TotEng = -3292.6960 KinEng = 642.0544 Temp = 297.5082
	+PotEng = -3934.7504 E_bond = 0.6312 E_angle = 0.8597
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.5802
	+E_coul = 27108.1131 E_long = -31750.9345 Press = -582.0475
	+Volume = 11054.8495
	+SHAKE stats (type/ave/delta) on step 355000
	+ 2 0.957 6.92278e-06
	+ 2 104.52 0.000616718
	+---------------- Step 355000 ----- CPU = 3377.1709 (sec) ----------------
	+TotEng = -3270.0417 KinEng = 637.5996 Temp = 295.4440
	+PotEng = -3907.6413 E_bond = 1.0201 E_angle = 1.9555
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.0794
	+E_coul = 27117.0813 E_long = -31750.7776 Press = 142.2478
	+Volume = 10912.8212
	+SHAKE stats (type/ave/delta) on step 360000
	+ 2 0.957039 6.96565e-06
	+ 2 104.52 0.000591875
	+---------------- Step 360000 ----- CPU = 3425.2886 (sec) ----------------
	+TotEng = -3399.5568 KinEng = 618.1774 Temp = 286.4443
	+PotEng = -4017.7342 E_bond = 1.5462 E_angle = 1.4477
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9659
	+E_coul = 26928.4846 E_long = -31751.1786 Press = 772.5393
	+Volume = 10909.4803
	+SHAKE stats (type/ave/delta) on step 365000
	+ 2 0.957009 4.56603e-06
	+ 2 104.52 0.000433312
	+---------------- Step 365000 ----- CPU = 3473.5644 (sec) ----------------
	+TotEng = -3287.5736 KinEng = 674.6592 Temp = 312.6163
	+PotEng = -3962.2328 E_bond = 0.9587 E_angle = 2.6947
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0727
	+E_coul = 27073.4764 E_long = -31752.4353 Press = -508.2948
	+Volume = 11132.4568
	+SHAKE stats (type/ave/delta) on step 370000
	+ 2 0.956932 6.08915e-06
	+ 2 104.52 0.000433611
	+---------------- Step 370000 ----- CPU = 3521.9928 (sec) ----------------
	+TotEng = -3327.8885 KinEng = 642.7068 Temp = 297.8105
	+PotEng = -3970.5953 E_bond = 0.4921 E_angle = 1.2832
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.2375
	+E_coul = 27056.6075 E_long = -31752.2156 Press = -100.4839
	+Volume = 10883.9428
	+SHAKE stats (type/ave/delta) on step 375000
	+ 2 0.957039 7.89585e-06
	+ 2 104.52 0.000652752
	+---------------- Step 375000 ----- CPU = 3569.9388 (sec) ----------------
	+TotEng = -3263.1497 KinEng = 650.4043 Temp = 301.3773
	+PotEng = -3913.5540 E_bond = 2.9221 E_angle = 2.1629
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5396
	+E_coul = 27112.7688 E_long = -31748.9474 Press = -190.5868
	+Volume = 10966.1699
	+SHAKE stats (type/ave/delta) on step 380000
	+ 2 0.95696 6.12165e-06
	+ 2 104.52 0.000394455
	+---------------- Step 380000 ----- CPU = 3614.7898 (sec) ----------------
	+TotEng = -3324.8790 KinEng = 616.4880 Temp = 285.6615
	+PotEng = -3941.3671 E_bond = 2.6669 E_angle = 0.9145
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8742
	+E_coul = 27031.2859 E_long = -31750.1086 Press = 776.5821
	+Volume = 10838.4121
	+SHAKE stats (type/ave/delta) on step 385000
	+ 2 0.957001 7.0625e-06
	+ 2 104.52 0.000861248
	+---------------- Step 385000 ----- CPU = 3661.4492 (sec) ----------------
	+TotEng = -3278.1163 KinEng = 661.6048 Temp = 306.5672
	+PotEng = -3939.7210 E_bond = 1.2135 E_angle = 1.5764
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1629
	+E_coul = 27052.7951 E_long = -31747.4690 Press = -169.6840
	+Volume = 11386.3478
	+SHAKE stats (type/ave/delta) on step 390000
	+ 2 0.957002 1.0713e-05
	+ 2 104.52 0.000683249
	+---------------- Step 390000 ----- CPU = 3708.8853 (sec) ----------------
	+TotEng = -3267.7720 KinEng = 626.2092 Temp = 290.1660
	+PotEng = -3893.9812 E_bond = 1.8657 E_angle = 2.7700
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.3409
	+E_coul = 27091.4602 E_long = -31750.4181 Press = 880.6337
	+Volume = 10851.7573
	+SHAKE stats (type/ave/delta) on step 395000
	+ 2 0.956974 8.09384e-06
	+ 2 104.52 0.00056612
	+---------------- Step 395000 ----- CPU = 3753.9600 (sec) ----------------
	+TotEng = -3263.9410 KinEng = 656.1233 Temp = 304.0273
	+PotEng = -3920.0643 E_bond = 1.1398 E_angle = 2.4527
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7487
	+E_coul = 27068.6027 E_long = -31749.0082 Press = 607.4166
	+Volume = 11006.0441
	+SHAKE stats (type/ave/delta) on step 400000
	+ 2 0.956955 1.24119e-05
	+ 2 104.52 0.00105207
	+---------------- Step 400000 ----- CPU = 3798.4266 (sec) ----------------
	+TotEng = -3318.4945 KinEng = 646.2975 Temp = 299.4743
	+PotEng = -3964.7920 E_bond = 0.3614 E_angle = 1.2428
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7450
	+E_coul = 27056.7740 E_long = -31750.9152 Press = -408.1886
	+Volume = 10914.7556
	+SHAKE stats (type/ave/delta) on step 405000
	+ 2 0.957002 8.08105e-06
	+ 2 104.52 0.000768119
	+---------------- Step 405000 ----- CPU = 3845.9456 (sec) ----------------
	+TotEng = -3293.6700 KinEng = 665.4986 Temp = 308.3715
	+PotEng = -3959.1686 E_bond = 1.0975 E_angle = 1.1811
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4164
	+E_coul = 27043.5475 E_long = -31748.4110 Press = -528.5450
	+Volume = 11224.4591
	+SHAKE stats (type/ave/delta) on step 410000
	+ 2 0.957008 2.37257e-05
	+ 2 104.52 0.00199547
	+---------------- Step 410000 ----- CPU = 3894.1988 (sec) ----------------
	+TotEng = -3310.9998 KinEng = 679.6436 Temp = 314.9259
	+PotEng = -3990.6434 E_bond = 0.6358 E_angle = 0.2885
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.8299
	+E_coul = 27019.1440 E_long = -31750.5415 Press = -387.4516
	+Volume = 11199.8948
	+SHAKE stats (type/ave/delta) on step 415000
	+ 2 0.957036 5.54224e-06
	+ 2 104.52 0.000653227
	+---------------- Step 415000 ----- CPU = 3941.8006 (sec) ----------------
	+TotEng = -3239.4325 KinEng = 664.4673 Temp = 307.8936
	+PotEng = -3903.8998 E_bond = 0.7249 E_angle = 1.9993
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5357
	+E_coul = 27099.6052 E_long = -31747.7649 Press = 471.8889
	+Volume = 10921.0991
	+SHAKE stats (type/ave/delta) on step 420000
	+ 2 0.957047 8.2591e-06
	+ 2 104.52 0.000611352
	+---------------- Step 420000 ----- CPU = 3990.2871 (sec) ----------------
	+TotEng = -3306.7445 KinEng = 640.1817 Temp = 296.6405
	+PotEng = -3946.9262 E_bond = 0.2179 E_angle = 0.9053
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.0904
	+E_coul = 27023.5488 E_long = -31747.6886 Press = 543.6484
	+Volume = 11052.8836
	+SHAKE stats (type/ave/delta) on step 425000
	+ 2 0.956983 5.91051e-06
	+ 2 104.52 0.000438515
	+---------------- Step 425000 ----- CPU = 4038.5855 (sec) ----------------
	+TotEng = -3226.3218 KinEng = 655.7716 Temp = 303.8643
	+PotEng = -3882.0934 E_bond = 0.6854 E_angle = 2.1388
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.4523
	+E_coul = 27194.1972 E_long = -31746.5673 Press = -875.1454
	+Volume = 11021.6694
	+SHAKE stats (type/ave/delta) on step 430000
	+ 2 0.957017 6.27754e-06
	+ 2 104.52 0.000846217
	+---------------- Step 430000 ----- CPU = 4087.4529 (sec) ----------------
	+TotEng = -3317.0833 KinEng = 662.5613 Temp = 307.0105
	+PotEng = -3979.6446 E_bond = 1.0053 E_angle = 3.4421
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2793
	+E_coul = 27011.2955 E_long = -31751.6668 Press = -31.5796
	+Volume = 11045.6413
	+SHAKE stats (type/ave/delta) on step 435000
	+ 2 0.956958 6.67084e-06
	+ 2 104.52 0.000420311
	+---------------- Step 435000 ----- CPU = 4139.2312 (sec) ----------------
	+TotEng = -3194.9213 KinEng = 669.1359 Temp = 310.0569
	+PotEng = -3864.0571 E_bond = 1.4634 E_angle = 1.0099
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0665
	+E_coul = 27183.4780 E_long = -31750.0750 Press = 136.4888
	+Volume = 11064.3028
	+SHAKE stats (type/ave/delta) on step 440000
	+ 2 0.956941 6.82295e-06
	+ 2 104.52 0.0006663
	+---------------- Step 440000 ----- CPU = 4187.7512 (sec) ----------------
	+TotEng = -3297.8755 KinEng = 648.7666 Temp = 300.6184
	+PotEng = -3946.6421 E_bond = 0.3222 E_angle = 2.5476
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0648
	+E_coul = 27070.7696 E_long = -31750.3463 Press = 173.7186
	+Volume = 10899.0980
	+SHAKE stats (type/ave/delta) on step 445000
	+ 2 0.957072 1.34671e-05
	+ 2 104.52 0.00114004
	+---------------- Step 445000 ----- CPU = 4235.7718 (sec) ----------------
	+TotEng = -3319.3102 KinEng = 635.0564 Temp = 294.2656
	+PotEng = -3954.3666 E_bond = 3.7101 E_angle = 3.1160
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9784
	+E_coul = 27042.6198 E_long = -31750.7910 Press = -185.7558
	+Volume = 10903.3423
	+SHAKE stats (type/ave/delta) on step 450000
	+ 2 0.957022 5.283e-06
	+ 2 104.52 0.000468379
	+---------------- Step 450000 ----- CPU = 4283.8143 (sec) ----------------
	+TotEng = -3236.9376 KinEng = 684.7570 Temp = 317.2953
	+PotEng = -3921.6946 E_bond = 1.7776 E_angle = 1.5874
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0312
	+E_coul = 27122.3718 E_long = -31747.4626 Press = -371.6691
	+Volume = 10911.9193
	+SHAKE stats (type/ave/delta) on step 455000
	+ 2 0.957055 5.28283e-06
	+ 2 104.52 0.0004663
	+---------------- Step 455000 ----- CPU = 4331.9531 (sec) ----------------
	+TotEng = -3247.3522 KinEng = 658.5552 Temp = 305.1542
	+PotEng = -3905.9073 E_bond = 0.9251 E_angle = 1.1303
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.3776
	+E_coul = 27048.6841 E_long = -31748.0245 Press = 1266.7667
	+Volume = 10981.7733
	+SHAKE stats (type/ave/delta) on step 460000
	+ 2 0.957063 4.46837e-06
	+ 2 104.52 0.000399148
	+---------------- Step 460000 ----- CPU = 4379.0172 (sec) ----------------
	+TotEng = -3286.0664 KinEng = 653.2839 Temp = 302.7116
	+PotEng = -3939.3502 E_bond = 0.7958 E_angle = 1.3654
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.0866
	+E_coul = 27111.5358 E_long = -31749.1338 Press = -857.3865
	+Volume = 11100.5829
	+SHAKE stats (type/ave/delta) on step 465000
	+ 2 0.956986 4.37291e-06
	+ 2 104.52 0.000473375
	+---------------- Step 465000 ----- CPU = 4427.6541 (sec) ----------------
	+TotEng = -3281.0027 KinEng = 629.1479 Temp = 291.5277
	+PotEng = -3910.1506 E_bond = 0.9247 E_angle = 2.5504
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6284
	+E_coul = 27090.6612 E_long = -31748.9152 Press = 527.8831
	+Volume = 10864.5328
	+SHAKE stats (type/ave/delta) on step 470000
	+ 2 0.957016 4.82846e-06
	+ 2 104.52 0.000379469
	+---------------- Step 470000 ----- CPU = 4475.5428 (sec) ----------------
	+TotEng = -3256.5514 KinEng = 665.3249 Temp = 308.2911
	+PotEng = -3921.8764 E_bond = 0.6730 E_angle = 1.0311
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.9754
	+E_coul = 27039.6767 E_long = -31750.2326 Press = 1968.1166
	+Volume = 10664.8089
	+SHAKE stats (type/ave/delta) on step 475000
	+ 2 0.956954 6.39101e-06
	+ 2 104.52 0.00048447
	+---------------- Step 475000 ----- CPU = 4523.2091 (sec) ----------------
	+TotEng = -3315.3128 KinEng = 656.7892 Temp = 304.3359
	+PotEng = -3972.1020 E_bond = 0.6097 E_angle = 2.6674
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7382
	+E_coul = 27017.5828 E_long = -31749.7001 Press = 57.8485
	+Volume = 11059.1161
	+SHAKE stats (type/ave/delta) on step 480000
	+ 2 0.957012 6.67e-06
	+ 2 104.52 0.000743037
	+---------------- Step 480000 ----- CPU = 4571.3509 (sec) ----------------
	+TotEng = -3312.2122 KinEng = 627.5186 Temp = 290.7728
	+PotEng = -3939.7308 E_bond = 0.7224 E_angle = 1.3956
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1565
	+E_coul = 27072.9062 E_long = -31748.9115 Press = 208.7939
	+Volume = 10814.2904
	+SHAKE stats (type/ave/delta) on step 485000
	+ 2 0.956974 5.04947e-06
	+ 2 104.52 0.00042508
	+---------------- Step 485000 ----- CPU = 4619.3338 (sec) ----------------
	+TotEng = -3291.1653 KinEng = 634.7769 Temp = 294.1360
	+PotEng = -3925.9422 E_bond = 1.2151 E_angle = 0.7048
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7067
	+E_coul = 27067.2415 E_long = -31749.8104 Press = 340.8501
	+Volume = 11213.1833
	+SHAKE stats (type/ave/delta) on step 490000
	+ 2 0.956956 5.44394e-06
	+ 2 104.52 0.000414523
	+---------------- Step 490000 ----- CPU = 4667.8337 (sec) ----------------
	+TotEng = -3261.5866 KinEng = 661.1601 Temp = 306.3612
	+PotEng = -3922.7467 E_bond = 1.7023 E_angle = 1.1184
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.7942
	+E_coul = 27116.7521 E_long = -31752.1136 Press = -592.6873
	+Volume = 11195.5288
	+SHAKE stats (type/ave/delta) on step 495000
	+ 2 0.957025 4.55794e-06
	+ 2 104.52 0.000416897
	+---------------- Step 495000 ----- CPU = 4716.6006 (sec) ----------------
	+TotEng = -3338.7241 KinEng = 623.0745 Temp = 288.7135
	+PotEng = -3961.7986 E_bond = 1.1768 E_angle = 0.7073
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7901
	+E_coul = 27045.3321 E_long = -31748.8049 Press = -529.7957
	+Volume = 11250.8097
	+SHAKE stats (type/ave/delta) on step 500000
	+ 2 0.956994 6.5933e-06
	+ 2 104.52 0.000545463
	+---------------- Step 500000 ----- CPU = 4764.1981 (sec) ----------------
	+TotEng = -3328.1159 KinEng = 646.7981 Temp = 299.7063
	+PotEng = -3974.9139 E_bond = 0.4740 E_angle = 1.4458
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9178
	+E_coul = 27031.1751 E_long = -31749.9267 Press = 171.7181
	+Volume = 10863.6002
	+SHAKE stats (type/ave/delta) on step 505000
	+ 2 0.956948 5.08354e-06
	+ 2 104.52 0.000541127
	+---------------- Step 505000 ----- CPU = 4810.0397 (sec) ----------------
	+TotEng = -3242.4815 KinEng = 653.0142 Temp = 302.5867
	+PotEng = -3895.4957 E_bond = 0.3064 E_angle = 1.0084
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.3506
	+E_coul = 27131.2086 E_long = -31749.3697 Press = -24.4129
	+Volume = 10967.4622
	+SHAKE stats (type/ave/delta) on step 510000
	+ 2 0.957029 4.07198e-06
	+ 2 104.52 0.000382323
	+---------------- Step 510000 ----- CPU = 4856.3721 (sec) ----------------
	+TotEng = -3261.6895 KinEng = 656.5204 Temp = 304.2113
	+PotEng = -3918.2099 E_bond = 1.0238 E_angle = 1.2664
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.1698
	+E_coul = 27138.1173 E_long = -31745.7871 Press = -764.9516
	+Volume = 11014.0383
	+SHAKE stats (type/ave/delta) on step 515000
	+ 2 0.957007 4.48952e-06
	+ 2 104.52 0.00042282
	+---------------- Step 515000 ----- CPU = 4903.3458 (sec) ----------------
	+TotEng = -3255.5583 KinEng = 652.5972 Temp = 302.3934
	+PotEng = -3908.1554 E_bond = 1.6599 E_angle = 2.1497
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0280
	+E_coul = 27135.3323 E_long = -31747.3252 Press = -21.7797
	+Volume = 10918.5667
	+SHAKE stats (type/ave/delta) on step 520000
	+ 2 0.956996 1.54853e-05
	+ 2 104.52 0.00125989
	+---------------- Step 520000 ----- CPU = 4950.2852 (sec) ----------------
	+TotEng = -3271.2066 KinEng = 640.3966 Temp = 296.7400
	+PotEng = -3911.6032 E_bond = 0.3958 E_angle = 0.8193
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8707
	+E_coul = 27081.4766 E_long = -31751.1656 Press = 440.9966
	+Volume = 11163.8456
	+SHAKE stats (type/ave/delta) on step 525000
	+ 2 0.956963 5.4177e-06
	+ 2 104.52 0.000526088
	+---------------- Step 525000 ----- CPU = 4996.2085 (sec) ----------------
	+TotEng = -3294.8084 KinEng = 668.3285 Temp = 309.6828
	+PotEng = -3963.1370 E_bond = 1.1447 E_angle = 0.7466
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7038
	+E_coul = 27049.4765 E_long = -31749.2085 Press = -59.4849
	+Volume = 11150.4172
	+SHAKE stats (type/ave/delta) on step 530000
	+ 2 0.956962 4.82127e-06
	+ 2 104.52 0.000435985
	+---------------- Step 530000 ----- CPU = 5045.2616 (sec) ----------------
	+TotEng = -3295.3287 KinEng = 661.5254 Temp = 306.5305
	+PotEng = -3956.8541 E_bond = 0.9848 E_angle = 1.2440
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9764
	+E_coul = 27040.3802 E_long = -31750.4395 Press = 296.2236
	+Volume = 10961.8362
	+SHAKE stats (type/ave/delta) on step 535000
	+ 2 0.957033 4.45467e-06
	+ 2 104.52 0.000375637
	+---------------- Step 535000 ----- CPU = 5093.6894 (sec) ----------------
	+TotEng = -3332.5466 KinEng = 642.1948 Temp = 297.5733
	+PotEng = -3974.7414 E_bond = 1.3968 E_angle = 0.5531
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4308
	+E_coul = 27013.5898 E_long = -31749.7119 Press = 323.7833
	+Volume = 10985.1852
	+SHAKE stats (type/ave/delta) on step 540000
	+ 2 0.956941 7.87711e-06
	+ 2 104.52 0.00039362
	+---------------- Step 540000 ----- CPU = 5141.3828 (sec) ----------------
	+TotEng = -3307.3608 KinEng = 632.3022 Temp = 292.9893
	+PotEng = -3939.6630 E_bond = 1.5984 E_angle = 1.5483
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.5978
	+E_coul = 27042.1351 E_long = -31750.5426 Press = 598.2250
	+Volume = 10872.0880
	+SHAKE stats (type/ave/delta) on step 545000
	+ 2 0.957042 9.05998e-06
	+ 2 104.52 0.000628185
	+---------------- Step 545000 ----- CPU = 5189.7905 (sec) ----------------
	+TotEng = -3252.3869 KinEng = 626.8912 Temp = 290.4820
	+PotEng = -3879.2780 E_bond = 1.3996 E_angle = 3.1458
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.0878
	+E_coul = 27168.0830 E_long = -31748.9941 Press = -391.6282
	+Volume = 11014.1164
	+SHAKE stats (type/ave/delta) on step 550000
	+ 2 0.95696 5.87467e-06
	+ 2 104.52 0.0006609
	+---------------- Step 550000 ----- CPU = 5237.4808 (sec) ----------------
	+TotEng = -3320.7075 KinEng = 671.5448 Temp = 311.1732
	+PotEng = -3992.2523 E_bond = 0.9895 E_angle = 0.5892
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.8821
	+E_coul = 26961.3884 E_long = -31749.1014 Press = 567.0981
	+Volume = 10976.1713
	+SHAKE stats (type/ave/delta) on step 555000
	+ 2 0.957026 1.26159e-05
	+ 2 104.52 0.00061707
	+---------------- Step 555000 ----- CPU = 5284.3886 (sec) ----------------
	+TotEng = -3336.5208 KinEng = 628.2445 Temp = 291.1091
	+PotEng = -3964.7654 E_bond = 2.4558 E_angle = 1.2427
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.9149
	+E_coul = 27056.9701 E_long = -31750.3489 Press = -795.7777
	+Volume = 11239.0943
	+SHAKE stats (type/ave/delta) on step 560000
	+ 2 0.957009 5.73377e-06
	+ 2 104.52 0.000360196
	+---------------- Step 560000 ----- CPU = 5331.3257 (sec) ----------------
	+TotEng = -3326.4820 KinEng = 628.0889 Temp = 291.0370
	+PotEng = -3954.5709 E_bond = 2.9181 E_angle = 3.6827
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7766
	+E_coul = 27022.9963 E_long = -31751.9446 Press = 435.3348
	+Volume = 11018.2627
	+SHAKE stats (type/ave/delta) on step 565000
	+ 2 0.956986 5.048e-06
	+ 2 104.52 0.000400799
	+---------------- Step 565000 ----- CPU = 5379.4741 (sec) ----------------
	+TotEng = -3284.5110 KinEng = 652.2358 Temp = 302.2260
	+PotEng = -3936.7468 E_bond = 4.6403 E_angle = 1.1169
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.6594
	+E_coul = 27056.9834 E_long = -31748.1468 Press = -196.2097
	+Volume = 11043.2273
	+SHAKE stats (type/ave/delta) on step 570000
	+ 2 0.957062 1.93364e-05
	+ 2 104.52 0.00121697
	+---------------- Step 570000 ----- CPU = 5428.2098 (sec) ----------------
	+TotEng = -3281.1660 KinEng = 637.6639 Temp = 295.4738
	+PotEng = -3918.8299 E_bond = 3.7143 E_angle = 1.9663
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.1546
	+E_coul = 27138.2472 E_long = -31750.9122 Press = -921.3344
	+Volume = 10933.4810
	+SHAKE stats (type/ave/delta) on step 575000
	+ 2 0.957046 6.60509e-06
	+ 2 104.52 0.000516852
	+---------------- Step 575000 ----- CPU = 5477.7794 (sec) ----------------
	+TotEng = -3352.9223 KinEng = 639.1579 Temp = 296.1661
	+PotEng = -3992.0802 E_bond = 0.6222 E_angle = 2.8987
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.6204
	+E_coul = 26990.4647 E_long = -31748.6862 Press = 343.7781
	+Volume = 10884.5343
	+SHAKE stats (type/ave/delta) on step 580000
	+ 2 0.956986 6.48001e-06
	+ 2 104.52 0.000578203
	+---------------- Step 580000 ----- CPU = 5525.1715 (sec) ----------------
	+TotEng = -3339.5399 KinEng = 642.7861 Temp = 297.8472
	+PotEng = -3982.3260 E_bond = 0.4054 E_angle = 0.6648
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0365
	+E_coul = 27031.6479 E_long = -31753.0806 Press = -417.9428
	+Volume = 11140.2745
	+SHAKE stats (type/ave/delta) on step 585000
	+ 2 0.956974 5.93458e-06
	+ 2 104.52 0.000391176
	+---------------- Step 585000 ----- CPU = 5572.4270 (sec) ----------------
	+TotEng = -3300.5481 KinEng = 680.0209 Temp = 315.1007
	+PotEng = -3980.5690 E_bond = 2.3842 E_angle = 1.6977
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.6799
	+E_coul = 26935.8431 E_long = -31749.1739 Press = 1907.4774
	+Volume = 10853.4544
	+SHAKE stats (type/ave/delta) on step 590000
	+ 2 0.957028 1.1851e-05
	+ 2 104.52 0.00083052
	+---------------- Step 590000 ----- CPU = 5619.7702 (sec) ----------------
	+TotEng = -3247.0646 KinEng = 679.6556 Temp = 314.9315
	+PotEng = -3926.7202 E_bond = 2.7698 E_angle = 2.4905
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4707
	+E_coul = 27072.9686 E_long = -31748.4199 Press = 410.2955
	+Volume = 10877.6054
	+SHAKE stats (type/ave/delta) on step 595000
	+ 2 0.956977 7.45097e-06
	+ 2 104.52 0.00061345
	+---------------- Step 595000 ----- CPU = 5668.0319 (sec) ----------------
	+TotEng = -3262.8722 KinEng = 638.5219 Temp = 295.8714
	+PotEng = -3901.3941 E_bond = 3.4213 E_angle = 0.4181
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.5210
	+E_coul = 27164.6424 E_long = -31745.3970 Press = -1228.3054
	+Volume = 11176.9500
	+SHAKE stats (type/ave/delta) on step 600000
	+ 2 0.956995 8.06339e-06
	+ 2 104.52 0.000782067
	+---------------- Step 600000 ----- CPU = 5715.5511 (sec) ----------------
	+TotEng = -3345.9019 KinEng = 653.5553 Temp = 302.8374
	+PotEng = -3999.4573 E_bond = 2.2786 E_angle = 0.4265
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.1443
	+E_coul = 27007.7626 E_long = -31750.0692 Press = -390.3940
	+Volume = 10889.4741
	+SHAKE stats (type/ave/delta) on step 605000
	+ 2 0.956998 5.54111e-06
	+ 2 104.52 0.000437896
	+---------------- Step 605000 ----- CPU = 5763.0687 (sec) ----------------
	+TotEng = -3317.0028 KinEng = 641.0167 Temp = 297.0274
	+PotEng = -3958.0195 E_bond = 2.5722 E_angle = 1.0699
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4619
	+E_coul = 27080.5445 E_long = -31748.6679 Press = -876.0252
	+Volume = 10914.5810
	+SHAKE stats (type/ave/delta) on step 610000
	+ 2 0.957003 5.34219e-06
	+ 2 104.52 0.000485888
	+---------------- Step 610000 ----- CPU = 5810.0826 (sec) ----------------
	+TotEng = -3278.3641 KinEng = 630.3448 Temp = 292.0824
	+PotEng = -3908.7089 E_bond = 1.5767 E_angle = 2.5743
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.7695
	+E_coul = 27141.6382 E_long = -31751.2677 Press = -859.5942
	+Volume = 11117.7739
	+SHAKE stats (type/ave/delta) on step 615000
	+ 2 0.957041 5.66356e-06
	+ 2 104.52 0.000408259
	+---------------- Step 615000 ----- CPU = 5857.6023 (sec) ----------------
	+TotEng = -3304.6527 KinEng = 644.8867 Temp = 298.8206
	+PotEng = -3949.5394 E_bond = 1.5755 E_angle = 1.1720
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5784
	+E_coul = 27038.8867 E_long = -31747.7520 Press = 253.2629
	+Volume = 10986.4968
	+SHAKE stats (type/ave/delta) on step 620000
	+ 2 0.957 4.68698e-06
	+ 2 104.52 0.000384304
	+---------------- Step 620000 ----- CPU = 5905.4257 (sec) ----------------
	+TotEng = -3352.8673 KinEng = 610.3242 Temp = 282.8054
	+PotEng = -3963.1916 E_bond = 0.1649 E_angle = 0.9503
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.7861
	+E_coul = 27084.2565 E_long = -31747.3493 Press = -1113.4733
	+Volume = 10923.5014
	+SHAKE stats (type/ave/delta) on step 625000
	+ 2 0.957027 5.01287e-06
	+ 2 104.52 0.000399619
	+---------------- Step 625000 ----- CPU = 5953.1809 (sec) ----------------
	+TotEng = -3330.1541 KinEng = 635.3851 Temp = 294.4179
	+PotEng = -3965.5392 E_bond = 2.2701 E_angle = 0.6065
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.3822
	+E_coul = 27005.3224 E_long = -31752.1204 Press = 780.3724
	+Volume = 10873.7159
	+SHAKE stats (type/ave/delta) on step 630000
	+ 2 0.956983 6.97021e-06
	+ 2 104.52 0.000710267
	+---------------- Step 630000 ----- CPU = 5998.1574 (sec) ----------------
	+TotEng = -3347.2637 KinEng = 639.5958 Temp = 296.3690
	+PotEng = -3986.8595 E_bond = 1.2688 E_angle = 0.6630
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3995
	+E_coul = 26996.5028 E_long = -31751.6936 Press = 162.0597
	+Volume = 10968.4871
	+SHAKE stats (type/ave/delta) on step 635000
	+ 2 0.95698 1.33872e-05
	+ 2 104.52 0.0013537
	+---------------- Step 635000 ----- CPU = 6043.6105 (sec) ----------------
	+TotEng = -3222.0927 KinEng = 663.9270 Temp = 307.6433
	+PotEng = -3886.0197 E_bond = 1.2777 E_angle = 1.1356
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.4761
	+E_coul = 27168.2331 E_long = -31748.1423 Press = -580.6405
	+Volume = 11126.2701
	+SHAKE stats (type/ave/delta) on step 640000
	+ 2 0.956987 5.84775e-06
	+ 2 104.52 0.000530336
	+---------------- Step 640000 ----- CPU = 6090.8123 (sec) ----------------
	+TotEng = -3236.1341 KinEng = 648.0381 Temp = 300.2809
	+PotEng = -3884.1722 E_bond = 1.7362 E_angle = 2.5261
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.5057
	+E_coul = 27130.0238 E_long = -31747.9641 Press = 834.7782
	+Volume = 10695.6278
	+SHAKE stats (type/ave/delta) on step 645000
	+ 2 0.956981 6.58232e-06
	+ 2 104.52 0.000542612
	+---------------- Step 645000 ----- CPU = 6137.5785 (sec) ----------------
	+TotEng = -3307.8007 KinEng = 623.5239 Temp = 288.9218
	+PotEng = -3931.3246 E_bond = 2.7156 E_angle = 0.9134
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8026
	+E_coul = 27066.5961 E_long = -31751.3523 Press = 915.4337
	+Volume = 10670.5024
	+SHAKE stats (type/ave/delta) on step 650000
	+ 2 0.957037 4.7005e-06
	+ 2 104.52 0.000425198
	+---------------- Step 650000 ----- CPU = 6183.3612 (sec) ----------------
	+TotEng = -3289.5743 KinEng = 645.3014 Temp = 299.0128
	+PotEng = -3934.8757 E_bond = 1.2188 E_angle = 2.8567
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.6887
	+E_coul = 27029.0325 E_long = -31747.6723 Press = 958.4614
	+Volume = 11004.4120
	+SHAKE stats (type/ave/delta) on step 655000
	+ 2 0.956986 5.15668e-06
	+ 2 104.52 0.000497041
	+---------------- Step 655000 ----- CPU = 6230.5719 (sec) ----------------
	+TotEng = -3282.2626 KinEng = 673.4784 Temp = 312.0691
	+PotEng = -3955.7410 E_bond = 1.0363 E_angle = 2.7007
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1652
	+E_coul = 27068.4942 E_long = -31748.1374 Press = -54.7549
	+Volume = 10789.6286
	+SHAKE stats (type/ave/delta) on step 660000
	+ 2 0.956988 5.78544e-06
	+ 2 104.52 0.000479039
	+---------------- Step 660000 ----- CPU = 6278.0555 (sec) ----------------
	+TotEng = -3427.6709 KinEng = 602.2799 Temp = 279.0779
	+PotEng = -4029.9508 E_bond = 1.3047 E_angle = 2.1590
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.7368
	+E_coul = 26906.6974 E_long = -31748.8487 Press = 620.9948
	+Volume = 11093.1681
	+SHAKE stats (type/ave/delta) on step 665000
	+ 2 0.956973 4.51664e-06
	+ 2 104.52 0.000386322
	+---------------- Step 665000 ----- CPU = 6326.0483 (sec) ----------------
	+TotEng = -3289.1251 KinEng = 680.8979 Temp = 315.5071
	+PotEng = -3970.0230 E_bond = 1.2288 E_angle = 3.1601
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0938
	+E_coul = 27029.3424 E_long = -31748.8481 Press = -75.8633
	+Volume = 11067.1819
	+SHAKE stats (type/ave/delta) on step 670000
	+ 2 0.956992 7.54339e-06
	+ 2 104.52 0.000538456
	+---------------- Step 670000 ----- CPU = 6373.8172 (sec) ----------------
	+TotEng = -3241.7833 KinEng = 656.1519 Temp = 304.0406
	+PotEng = -3897.9352 E_bond = 0.8040 E_angle = 0.9295
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6537
	+E_coul = 27089.6549 E_long = -31747.9773 Press = 939.6075
	+Volume = 10879.5649
	+SHAKE stats (type/ave/delta) on step 675000
	+ 2 0.956997 9.49021e-06
	+ 2 104.52 0.000982895
	+---------------- Step 675000 ----- CPU = 6421.7471 (sec) ----------------
	+TotEng = -3295.7865 KinEng = 682.1452 Temp = 316.0850
	+PotEng = -3977.9317 E_bond = 0.4080 E_angle = 2.6659
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0474
	+E_coul = 27011.4398 E_long = -31750.4928 Press = 450.2165
	+Volume = 10777.8357
	+SHAKE stats (type/ave/delta) on step 680000
	+ 2 0.957085 5.33662e-06
	+ 2 104.52 0.000559241
	+---------------- Step 680000 ----- CPU = 6468.6968 (sec) ----------------
	+TotEng = -3299.5146 KinEng = 656.6951 Temp = 304.2923
	+PotEng = -3956.2097 E_bond = 0.9154 E_angle = 1.2532
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7754
	+E_coul = 27063.3667 E_long = -31748.5205 Press = -412.5823
	+Volume = 10936.7895
	+SHAKE stats (type/ave/delta) on step 685000
	+ 2 0.957027 5.84157e-06
	+ 2 104.52 0.000498907
	+---------------- Step 685000 ----- CPU = 6515.5555 (sec) ----------------
	+TotEng = -3245.6792 KinEng = 677.1086 Temp = 313.7513
	+PotEng = -3922.7879 E_bond = 1.8857 E_angle = 1.5997
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.4780
	+E_coul = 27150.4481 E_long = -31751.1993 Press = -948.9467
	+Volume = 10910.0443
	+SHAKE stats (type/ave/delta) on step 690000
	+ 2 0.957057 7.59877e-06
	+ 2 104.52 0.000648997
	+---------------- Step 690000 ----- CPU = 6563.8160 (sec) ----------------
	+TotEng = -3266.4999 KinEng = 680.2928 Temp = 315.2267
	+PotEng = -3946.7926 E_bond = 1.2381 E_angle = 1.7512
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4302
	+E_coul = 27028.2841 E_long = -31749.4963 Press = 1136.1953
	+Volume = 10891.9249
	+SHAKE stats (type/ave/delta) on step 695000
	+ 2 0.95699 4.38583e-06
	+ 2 104.52 0.000384228
	+---------------- Step 695000 ----- CPU = 6612.6543 (sec) ----------------
	+TotEng = -3362.6284 KinEng = 602.3918 Temp = 279.1298
	+PotEng = -3965.0202 E_bond = 2.1458 E_angle = 0.4800
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9260
	+E_coul = 27078.4553 E_long = -31747.0273 Press = -730.5239
	+Volume = 10831.6002
	+SHAKE stats (type/ave/delta) on step 700000
	+ 2 0.956995 9.47249e-06
	+ 2 104.52 0.000828394
	+---------------- Step 700000 ----- CPU = 6661.2813 (sec) ----------------
	+TotEng = -3239.5356 KinEng = 626.8581 Temp = 290.4667
	+PotEng = -3866.3937 E_bond = 1.1211 E_angle = 0.6127
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5220
	+E_coul = 27186.6377 E_long = -31751.2871 Press = -468.1616
	+Volume = 11153.5790
	+SHAKE stats (type/ave/delta) on step 705000
	+ 2 0.957013 1.80953e-05
	+ 2 104.52 0.00130776
	+---------------- Step 705000 ----- CPU = 6708.6908 (sec) ----------------
	+TotEng = -3336.0279 KinEng = 620.8482 Temp = 287.6819
	+PotEng = -3956.8762 E_bond = 0.6686 E_angle = 0.5777
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5928
	+E_coul = 27037.7003 E_long = -31749.4156 Press = 84.8595
	+Volume = 10958.7113
	+SHAKE stats (type/ave/delta) on step 710000
	+ 2 0.956967 6.01507e-06
	+ 2 104.52 0.000533466
	+---------------- Step 710000 ----- CPU = 6755.7059 (sec) ----------------
	+TotEng = -3203.9342 KinEng = 699.5515 Temp = 324.1506
	+PotEng = -3903.4857 E_bond = 1.1967 E_angle = 2.1301
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 660.5184
	+E_coul = 27182.9993 E_long = -31750.3302 Press = -783.2804
	+Volume = 10993.9650
	+SHAKE stats (type/ave/delta) on step 715000
	+ 2 0.956955 9.78753e-06
	+ 2 104.52 0.000560437
	+---------------- Step 715000 ----- CPU = 6803.5467 (sec) ----------------
	+TotEng = -3309.1298 KinEng = 629.3026 Temp = 291.5994
	+PotEng = -3938.4324 E_bond = 1.0236 E_angle = 1.7291
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1114
	+E_coul = 27052.2456 E_long = -31751.5421 Press = 823.8978
	+Volume = 10802.3231
	+SHAKE stats (type/ave/delta) on step 720000
	+ 2 0.956972 6.23556e-06
	+ 2 104.52 0.000407231
	+---------------- Step 720000 ----- CPU = 6851.9663 (sec) ----------------
	+TotEng = -3304.1832 KinEng = 638.6930 Temp = 295.9507
	+PotEng = -3942.8762 E_bond = 0.2543 E_angle = 1.7194
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.6239
	+E_coul = 27041.6600 E_long = -31747.1338 Press = 343.9019
	+Volume = 11015.9313
	+SHAKE stats (type/ave/delta) on step 725000
	+ 2 0.957004 7.96251e-06
	+ 2 104.52 0.000595524
	+---------------- Step 725000 ----- CPU = 6899.1903 (sec) ----------------
	+TotEng = -3249.2295 KinEng = 661.3650 Temp = 306.4562
	+PotEng = -3910.5945 E_bond = 0.6570 E_angle = 0.5494
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.4656
	+E_coul = 27118.4817 E_long = -31752.7483 Press = -276.9209
	+Volume = 11197.0617
	+SHAKE stats (type/ave/delta) on step 730000
	+ 2 0.956982 4.54289e-06
	+ 2 104.52 0.00046674
	+---------------- Step 730000 ----- CPU = 6946.5425 (sec) ----------------
	+TotEng = -3335.2436 KinEng = 636.4961 Temp = 294.9327
	+PotEng = -3971.7397 E_bond = 0.2572 E_angle = 0.6155
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5881
	+E_coul = 27004.2697 E_long = -31749.4701 Press = 1141.3588
	+Volume = 10724.2250
	+SHAKE stats (type/ave/delta) on step 735000
	+ 2 0.956971 8.33711e-06
	+ 2 104.52 0.000749582
	+---------------- Step 735000 ----- CPU = 6993.2661 (sec) ----------------
	+TotEng = -3348.5696 KinEng = 619.5811 Temp = 287.0948
	+PotEng = -3968.1507 E_bond = 0.1054 E_angle = 0.4010
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.4465
	+E_coul = 27014.5769 E_long = -31749.6805 Press = 135.0270
	+Volume = 11133.2019
	+SHAKE stats (type/ave/delta) on step 740000
	+ 2 0.956949 1.21608e-05
	+ 2 104.52 0.00111466
	+---------------- Step 740000 ----- CPU = 7041.2368 (sec) ----------------
	+TotEng = -3301.7043 KinEng = 641.3456 Temp = 297.1798
	+PotEng = -3943.0499 E_bond = 0.5974 E_angle = 0.8212
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3114
	+E_coul = 27095.0211 E_long = -31748.8010 Press = -677.0484
	+Volume = 11213.7801
	+SHAKE stats (type/ave/delta) on step 745000
	+ 2 0.957021 7.47766e-06
	+ 2 104.52 0.00063664
	+---------------- Step 745000 ----- CPU = 7089.8756 (sec) ----------------
	+TotEng = -3264.5194 KinEng = 658.8428 Temp = 305.2875
	+PotEng = -3923.3623 E_bond = 1.4170 E_angle = 3.0994
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9158
	+E_coul = 27074.1056 E_long = -31747.9000 Press = 447.8739
	+Volume = 10803.7247
	+SHAKE stats (type/ave/delta) on step 750000
	+ 2 0.956986 1.06217e-05
	+ 2 104.52 0.000860677
	+---------------- Step 750000 ----- CPU = 7137.8218 (sec) ----------------
	+TotEng = -3314.5405 KinEng = 631.6158 Temp = 292.6713
	+PotEng = -3946.1564 E_bond = 1.0702 E_angle = 2.7879
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.3254
	+E_coul = 27099.2430 E_long = -31750.5828 Press = -844.7934
	+Volume = 11172.5913
	+SHAKE stats (type/ave/delta) on step 755000
	+ 2 0.956968 1.22411e-05
	+ 2 104.52 0.00123958
	+---------------- Step 755000 ----- CPU = 7182.9775 (sec) ----------------
	+TotEng = -3215.8844 KinEng = 654.9866 Temp = 303.5006
	+PotEng = -3870.8709 E_bond = 1.6124 E_angle = 2.3381
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0602
	+E_coul = 27170.6729 E_long = -31748.5544 Press = -35.2676
	+Volume = 10957.7833
	+SHAKE stats (type/ave/delta) on step 760000
	+ 2 0.957024 7.59313e-06
	+ 2 104.52 0.000505942
	+---------------- Step 760000 ----- CPU = 7228.4954 (sec) ----------------
	+TotEng = -3304.0986 KinEng = 618.1804 Temp = 286.4457
	+PotEng = -3922.2790 E_bond = 1.6288 E_angle = 1.6763
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5013
	+E_coul = 27084.6341 E_long = -31747.7194 Press = -59.5795
	+Volume = 10958.6297
	+SHAKE stats (type/ave/delta) on step 765000
	+ 2 0.95704 1.25127e-05
	+ 2 104.52 0.00107005
	+---------------- Step 765000 ----- CPU = 7273.9114 (sec) ----------------
	+TotEng = -3317.0756 KinEng = 619.5455 Temp = 287.0783
	+PotEng = -3936.6211 E_bond = 1.2449 E_angle = 1.5052
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5805
	+E_coul = 27115.5999 E_long = -31746.5516 Press = -1051.7079
	+Volume = 11110.1048
	+SHAKE stats (type/ave/delta) on step 770000
	+ 2 0.957009 4.9976e-06
	+ 2 104.52 0.000386271
	+---------------- Step 770000 ----- CPU = 7319.5891 (sec) ----------------
	+TotEng = -3319.6891 KinEng = 654.1314 Temp = 303.1043
	+PotEng = -3973.8205 E_bond = 0.5051 E_angle = 1.9650
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.5178
	+E_coul = 27042.2133 E_long = -31748.0218 Press = -259.0872
	+Volume = 10926.2435
	+SHAKE stats (type/ave/delta) on step 775000
	+ 2 0.956967 6.96725e-06
	+ 2 104.52 0.000806431
	+---------------- Step 775000 ----- CPU = 7364.6157 (sec) ----------------
	+TotEng = -3293.1712 KinEng = 665.6188 Temp = 308.4272
	+PotEng = -3958.7899 E_bond = 1.4878 E_angle = 0.8521
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9031
	+E_coul = 27031.3626 E_long = -31749.3956 Press = 332.8294
	+Volume = 11070.0613
	+SHAKE stats (type/ave/delta) on step 780000
	+ 2 0.956988 1.29874e-05
	+ 2 104.52 0.00100738
	+---------------- Step 780000 ----- CPU = 7412.7979 (sec) ----------------
	+TotEng = -3324.9398 KinEng = 616.0863 Temp = 285.4754
	+PotEng = -3941.0261 E_bond = 0.9600 E_angle = 1.0787
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3995
	+E_coul = 27035.7805 E_long = -31751.2449 Press = 454.0434
	+Volume = 11005.2030
	+SHAKE stats (type/ave/delta) on step 785000
	+ 2 0.957042 5.47055e-06
	+ 2 104.52 0.000486694
	+---------------- Step 785000 ----- CPU = 7460.8998 (sec) ----------------
	+TotEng = -3322.2757 KinEng = 659.8501 Temp = 305.7542
	+PotEng = -3982.1258 E_bond = 0.7504 E_angle = 0.5964
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 836.0845
	+E_coul = 26928.2681 E_long = -31747.8252 Press = 2103.4904
	+Volume = 10701.4816
	+SHAKE stats (type/ave/delta) on step 790000
	+ 2 0.956994 5.79006e-06
	+ 2 104.52 0.00042675
	+---------------- Step 790000 ----- CPU = 7509.6379 (sec) ----------------
	+TotEng = -3271.3012 KinEng = 641.0047 Temp = 297.0218
	+PotEng = -3912.3059 E_bond = 0.8441 E_angle = 0.3909
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4676
	+E_coul = 27090.2440 E_long = -31749.2525 Press = 162.9346
	+Volume = 11128.7761
	+SHAKE stats (type/ave/delta) on step 795000
	+ 2 0.956926 4.57708e-06
	+ 2 104.52 0.000379294
	+---------------- Step 795000 ----- CPU = 7557.3948 (sec) ----------------
	+TotEng = -3392.2602 KinEng = 610.4987 Temp = 282.8863
	+PotEng = -4002.7589 E_bond = 0.8736 E_angle = 1.0401
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.8760
	+E_coul = 26981.1659 E_long = -31750.7146 Press = -225.8554
	+Volume = 10995.4699
	+SHAKE stats (type/ave/delta) on step 800000
	+ 2 0.957005 1.1171e-05
	+ 2 104.52 0.000857159
	+---------------- Step 800000 ----- CPU = 7606.1906 (sec) ----------------
	+TotEng = -3317.0813 KinEng = 630.2326 Temp = 292.0304
	+PotEng = -3947.3139 E_bond = 1.9651 E_angle = 1.6042
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.8139
	+E_coul = 27080.9725 E_long = -31748.6695 Press = -545.7723
	+Volume = 10947.6581
	+SHAKE stats (type/ave/delta) on step 805000
	+ 2 0.956974 6.42454e-06
	+ 2 104.52 0.000443676
	+---------------- Step 805000 ----- CPU = 7653.7796 (sec) ----------------
	+TotEng = -3356.8272 KinEng = 615.2014 Temp = 285.0654
	+PotEng = -3972.0287 E_bond = 1.8350 E_angle = 1.8154
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9761
	+E_coul = 27008.0621 E_long = -31748.7172 Press = 231.6188
	+Volume = 10892.0773
	+SHAKE stats (type/ave/delta) on step 810000
	+ 2 0.956982 4.99828e-06
	+ 2 104.52 0.000475982
	+---------------- Step 810000 ----- CPU = 7701.9195 (sec) ----------------
	+TotEng = -3275.1514 KinEng = 628.6004 Temp = 291.2740
	+PotEng = -3903.7518 E_bond = 1.7863 E_angle = 3.2397
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9635
	+E_coul = 27101.0239 E_long = -31748.7653 Press = 253.9156
	+Volume = 11066.3777
	+SHAKE stats (type/ave/delta) on step 815000
	+ 2 0.956978 9.94591e-06
	+ 2 104.52 0.000736322
	+---------------- Step 815000 ----- CPU = 7749.9145 (sec) ----------------
	+TotEng = -3225.6269 KinEng = 678.4068 Temp = 314.3528
	+PotEng = -3904.0337 E_bond = 0.8450 E_angle = 3.2921
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.2149
	+E_coul = 27158.3964 E_long = -31749.7821 Press = -1206.7049
	+Volume = 11272.2381
	+SHAKE stats (type/ave/delta) on step 820000
	+ 2 0.956994 8.85427e-06
	+ 2 104.52 0.000600927
	+---------------- Step 820000 ----- CPU = 7797.8115 (sec) ----------------
	+TotEng = -3325.7576 KinEng = 649.7833 Temp = 301.0896
	+PotEng = -3975.5409 E_bond = 2.8013 E_angle = 1.6048
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.7298
	+E_coul = 26958.8263 E_long = -31749.5033 Press = 1358.4764
	+Volume = 10817.7623
	+SHAKE stats (type/ave/delta) on step 825000
	+ 2 0.956996 1.06735e-05
	+ 2 104.52 0.00105854
	+---------------- Step 825000 ----- CPU = 7846.1700 (sec) ----------------
	+TotEng = -3330.0029 KinEng = 644.2169 Temp = 298.5103
	+PotEng = -3974.2199 E_bond = 2.5489 E_angle = 1.3481
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1782
	+E_coul = 27027.6880 E_long = -31748.9830 Press = -195.3031
	+Volume = 11060.1174
	+SHAKE stats (type/ave/delta) on step 830000
	+ 2 0.95709 1.01842e-05
	+ 2 104.52 0.00133591
	+---------------- Step 830000 ----- CPU = 7894.8432 (sec) ----------------
	+TotEng = -3275.9698 KinEng = 667.0024 Temp = 309.0683
	+PotEng = -3942.9721 E_bond = 2.7150 E_angle = 3.0213
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8114
	+E_coul = 27040.5847 E_long = -31752.1045 Press = 793.8005
	+Volume = 10870.3224
	+SHAKE stats (type/ave/delta) on step 835000
	+ 2 0.957002 5.89592e-06
	+ 2 104.52 0.00043172
	+---------------- Step 835000 ----- CPU = 7943.2207 (sec) ----------------
	+TotEng = -3292.3968 KinEng = 632.6475 Temp = 293.1493
	+PotEng = -3925.0442 E_bond = 1.0038 E_angle = 2.0715
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2131
	+E_coul = 27080.6206 E_long = -31747.9532 Press = 438.7549
	+Volume = 10802.4147
	+SHAKE stats (type/ave/delta) on step 840000
	+ 2 0.95707 7.07116e-06
	+ 2 104.52 0.00051756
	+---------------- Step 840000 ----- CPU = 7991.2113 (sec) ----------------
	+TotEng = -3338.6207 KinEng = 649.0296 Temp = 300.7403
	+PotEng = -3987.6503 E_bond = 0.8709 E_angle = 1.9753
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1378
	+E_coul = 27000.4647 E_long = -31750.0990 Press = 469.8851
	+Volume = 10869.1357
	+SHAKE stats (type/ave/delta) on step 845000
	+ 2 0.956966 6.54658e-06
	+ 2 104.52 0.000857792
	+---------------- Step 845000 ----- CPU = 8039.7410 (sec) ----------------
	+TotEng = -3292.6314 KinEng = 664.4836 Temp = 307.9012
	+PotEng = -3957.1150 E_bond = 2.4086 E_angle = 1.3772
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5611
	+E_coul = 27036.6919 E_long = -31748.1539 Press = -20.2013
	+Volume = 11016.8594
	+SHAKE stats (type/ave/delta) on step 850000
	+ 2 0.956968 1.25966e-05
	+ 2 104.52 0.00112175
	+---------------- Step 850000 ----- CPU = 8088.6078 (sec) ----------------
	+TotEng = -3357.4936 KinEng = 631.4438 Temp = 292.5916
	+PotEng = -3988.9375 E_bond = 0.1170 E_angle = 0.3475
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.8836
	+E_coul = 26974.5028 E_long = -31751.7884 Press = 535.6827
	+Volume = 10882.5985
	+SHAKE stats (type/ave/delta) on step 855000
	+ 2 0.95703 7.33474e-06
	+ 2 104.52 0.000724181
	+---------------- Step 855000 ----- CPU = 8136.4569 (sec) ----------------
	+TotEng = -3265.0943 KinEng = 640.7768 Temp = 296.9162
	+PotEng = -3905.8711 E_bond = 0.8002 E_angle = 1.2900
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.2094
	+E_coul = 27171.5601 E_long = -31750.7308 Press = -842.2962
	+Volume = 10882.7476
	+SHAKE stats (type/ave/delta) on step 860000
	+ 2 0.956961 5.36148e-06
	+ 2 104.52 0.000583472
	+---------------- Step 860000 ----- CPU = 8184.4503 (sec) ----------------
	+TotEng = -3264.7582 KinEng = 666.6241 Temp = 308.8931
	+PotEng = -3931.3823 E_bond = 1.5883 E_angle = 2.9065
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.2039
	+E_coul = 27051.9017 E_long = -31749.9827 Press = 859.6823
	+Volume = 10820.9442
	+SHAKE stats (type/ave/delta) on step 865000
	+ 2 0.956956 5.01127e-06
	+ 2 104.52 0.000391411
	+---------------- Step 865000 ----- CPU = 8231.8512 (sec) ----------------
	+TotEng = -3344.5553 KinEng = 617.9666 Temp = 286.3467
	+PotEng = -3962.5218 E_bond = 0.8532 E_angle = 1.4982
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0608
	+E_coul = 27033.2940 E_long = -31748.2280 Press = -25.3232
	+Volume = 11145.3123
	+SHAKE stats (type/ave/delta) on step 870000
	+ 2 0.95703 4.62546e-06
	+ 2 104.52 0.00045099
	+---------------- Step 870000 ----- CPU = 8279.5947 (sec) ----------------
	+TotEng = -3338.5874 KinEng = 629.0675 Temp = 291.4905
	+PotEng = -3967.6548 E_bond = 1.4311 E_angle = 2.3215
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.5399
	+E_coul = 27102.7609 E_long = -31748.7082 Press = -948.9243
	+Volume = 10711.8301
	+SHAKE stats (type/ave/delta) on step 875000
	+ 2 0.956995 1.04645e-05
	+ 2 104.52 0.00100717
	+---------------- Step 875000 ----- CPU = 8328.0617 (sec) ----------------
	+TotEng = -3299.4349 KinEng = 626.1161 Temp = 290.1229
	+PotEng = -3925.5511 E_bond = 1.0107 E_angle = 0.5406
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.7802
	+E_coul = 27126.1372 E_long = -31751.0197 Press = -868.4797
	+Volume = 10973.8065
	+SHAKE stats (type/ave/delta) on step 880000
	+ 2 0.95699 7.36131e-06
	+ 2 104.52 0.000806109
	+---------------- Step 880000 ----- CPU = 8374.0065 (sec) ----------------
	+TotEng = -3325.1700 KinEng = 613.5633 Temp = 284.3063
	+PotEng = -3938.7333 E_bond = 0.7864 E_angle = 0.3899
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.2234
	+E_coul = 27126.1696 E_long = -31749.3026 Press = -1453.2213
	+Volume = 11180.3407
	+SHAKE stats (type/ave/delta) on step 885000
	+ 2 0.956967 5.54073e-06
	+ 2 104.52 0.000446312
	+---------------- Step 885000 ----- CPU = 8420.1575 (sec) ----------------
	+TotEng = -3292.8194 KinEng = 637.1613 Temp = 295.2409
	+PotEng = -3929.9807 E_bond = 1.6056 E_angle = 0.6018
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7654
	+E_coul = 27133.1803 E_long = -31749.1339 Press = -670.7644
	+Volume = 10719.3962
	+SHAKE stats (type/ave/delta) on step 890000
	+ 2 0.957031 1.08877e-05
	+ 2 104.52 0.000802821
	+---------------- Step 890000 ----- CPU = 8465.3203 (sec) ----------------
	+TotEng = -3294.5653 KinEng = 654.8309 Temp = 303.4285
	+PotEng = -3949.3962 E_bond = 0.1046 E_angle = 1.0099
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6374
	+E_coul = 27022.4730 E_long = -31750.6211 Press = 897.2952
	+Volume = 10857.4022
	+SHAKE stats (type/ave/delta) on step 895000
	+ 2 0.956972 5.83689e-06
	+ 2 104.52 0.000455875
	+---------------- Step 895000 ----- CPU = 8511.1197 (sec) ----------------
	+TotEng = -3219.3278 KinEng = 682.7989 Temp = 316.3879
	+PotEng = -3902.1266 E_bond = 0.0782 E_angle = 1.3142
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.8396
	+E_coul = 27149.6805 E_long = -31749.0392 Press = -231.3524
	+Volume = 10936.9730
	+SHAKE stats (type/ave/delta) on step 900000
	+ 2 0.957057 6.95178e-06
	+ 2 104.52 0.000467141
	+---------------- Step 900000 ----- CPU = 8556.6857 (sec) ----------------
	+TotEng = -3348.7606 KinEng = 650.6847 Temp = 301.5072
	+PotEng = -3999.4454 E_bond = 0.8257 E_angle = 0.8161
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3405
	+E_coul = 26989.7437 E_long = -31752.1714 Press = 85.1307
	+Volume = 10855.6889
	+SHAKE stats (type/ave/delta) on step 905000
	+ 2 0.956989 5.89327e-06
	+ 2 104.52 0.000593295
	+---------------- Step 905000 ----- CPU = 8605.5177 (sec) ----------------
	+TotEng = -3310.6806 KinEng = 679.2918 Temp = 314.7629
	+PotEng = -3989.9723 E_bond = 0.6734 E_angle = 0.6144
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.2121
	+E_coul = 27007.0512 E_long = -31750.5234 Press = -150.5613
	+Volume = 10939.8222
	+SHAKE stats (type/ave/delta) on step 910000
	+ 2 0.956956 1.40157e-05
	+ 2 104.52 0.0011803
	+---------------- Step 910000 ----- CPU = 8653.9921 (sec) ----------------
	+TotEng = -3350.8048 KinEng = 611.2382 Temp = 283.2290
	+PotEng = -3962.0430 E_bond = 0.7383 E_angle = 1.7722
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.1028
	+E_coul = 27071.0844 E_long = -31749.7407 Press = -790.8559
	+Volume = 11178.2647
	+SHAKE stats (type/ave/delta) on step 915000
	+ 2 0.957061 5.16174e-06
	+ 2 104.52 0.000428455
	+---------------- Step 915000 ----- CPU = 8702.4820 (sec) ----------------
	+TotEng = -3256.6797 KinEng = 645.0202 Temp = 298.8825
	+PotEng = -3901.6999 E_bond = 0.3654 E_angle = 1.4657
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4851
	+E_coul = 27115.1323 E_long = -31747.1484 Press = -384.1868
	+Volume = 11273.9067
	+SHAKE stats (type/ave/delta) on step 920000
	+ 2 0.95693 5.63115e-06
	+ 2 104.52 0.000428761
	+---------------- Step 920000 ----- CPU = 8750.5320 (sec) ----------------
	+TotEng = -3368.3104 KinEng = 612.0485 Temp = 283.6044
	+PotEng = -3980.3590 E_bond = 0.2161 E_angle = 2.8173
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9033
	+E_coul = 26982.4493 E_long = -31749.7450 Press = 424.8949
	+Volume = 10935.4055
	+SHAKE stats (type/ave/delta) on step 925000
	+ 2 0.957013 4.68287e-06
	+ 2 104.52 0.000378121
	+---------------- Step 925000 ----- CPU = 8798.3269 (sec) ----------------
	+TotEng = -3346.5853 KinEng = 633.6014 Temp = 293.5913
	+PotEng = -3980.1867 E_bond = 1.7335 E_angle = 1.6357
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.1793
	+E_coul = 27003.6942 E_long = -31750.4295 Press = 71.0199
	+Volume = 11124.9530
	+SHAKE stats (type/ave/delta) on step 930000
	+ 2 0.957013 4.95115e-06
	+ 2 104.52 0.000413775
	+---------------- Step 930000 ----- CPU = 8845.7591 (sec) ----------------
	+TotEng = -3309.2995 KinEng = 663.8410 Temp = 307.6034
	+PotEng = -3973.1405 E_bond = 2.2065 E_angle = 2.2822
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5372
	+E_coul = 27054.8759 E_long = -31746.0423 Press = -616.1486
	+Volume = 11073.3808
	+SHAKE stats (type/ave/delta) on step 935000
	+ 2 0.957013 6.10098e-06
	+ 2 104.52 0.000499488
	+---------------- Step 935000 ----- CPU = 8892.5183 (sec) ----------------
	+TotEng = -3294.8398 KinEng = 669.2721 Temp = 310.1201
	+PotEng = -3964.1119 E_bond = 0.5344 E_angle = 1.5386
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8980
	+E_coul = 27063.2197 E_long = -31751.3025 Press = -489.4085
	+Volume = 10916.5667
	+SHAKE stats (type/ave/delta) on step 940000
	+ 2 0.957002 6.15593e-06
	+ 2 104.52 0.000669245
	+---------------- Step 940000 ----- CPU = 8940.1551 (sec) ----------------
	+TotEng = -3297.6425 KinEng = 635.0500 Temp = 294.2626
	+PotEng = -3932.6925 E_bond = 0.7298 E_angle = 1.3492
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3294
	+E_coul = 27094.6663 E_long = -31748.7672 Press = -718.7279
	+Volume = 11188.4709
	+SHAKE stats (type/ave/delta) on step 945000
	+ 2 0.957009 6.25747e-06
	+ 2 104.52 0.00059634
	+---------------- Step 945000 ----- CPU = 8987.7187 (sec) ----------------
	+TotEng = -3348.1151 KinEng = 659.9071 Temp = 305.7806
	+PotEng = -4008.0222 E_bond = 0.4689 E_angle = 1.4316
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.9577
	+E_coul = 26943.0428 E_long = -31753.9232 Press = 974.4571
	+Volume = 10774.6546
	+SHAKE stats (type/ave/delta) on step 950000
	+ 2 0.957002 4.19974e-06
	+ 2 104.52 0.000408529
	+---------------- Step 950000 ----- CPU = 9034.9730 (sec) ----------------
	+TotEng = -3363.2005 KinEng = 622.2083 Temp = 288.3122
	+PotEng = -3985.4088 E_bond = 0.2051 E_angle = 0.8525
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8124
	+E_coul = 27003.7151 E_long = -31746.9939 Press = 132.8915
	+Volume = 10798.0596
	+SHAKE stats (type/ave/delta) on step 955000
	+ 2 0.956989 7.68745e-06
	+ 2 104.52 0.0005761
	+---------------- Step 955000 ----- CPU = 9082.7996 (sec) ----------------
	+TotEng = -3304.6832 KinEng = 665.2799 Temp = 308.2702
	+PotEng = -3969.9631 E_bond = 0.5055 E_angle = 0.6547
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.6552
	+E_coul = 27068.2388 E_long = -31750.0173 Press = -588.4915
	+Volume = 10866.2659
	+SHAKE stats (type/ave/delta) on step 960000
	+ 2 0.957005 5.34761e-06
	+ 2 104.52 0.000457009
	+---------------- Step 960000 ----- CPU = 9130.6190 (sec) ----------------
	+TotEng = -3248.1475 KinEng = 650.8504 Temp = 301.5840
	+PotEng = -3898.9979 E_bond = 1.9342 E_angle = 1.1584
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.2072
	+E_coul = 27117.9488 E_long = -31749.2465 Press = -56.7747
	+Volume = 11168.0668
	+SHAKE stats (type/ave/delta) on step 965000
	+ 2 0.956998 1.24095e-05
	+ 2 104.52 0.00115795
	+---------------- Step 965000 ----- CPU = 9176.9385 (sec) ----------------
	+TotEng = -3263.4647 KinEng = 668.3152 Temp = 309.6767
	+PotEng = -3931.7799 E_bond = 1.7872 E_angle = 0.4104
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7528
	+E_coul = 27092.7876 E_long = -31750.5179 Press = -356.7003
	+Volume = 11181.8971
	+SHAKE stats (type/ave/delta) on step 970000
	+ 2 0.957037 8.72843e-06
	+ 2 104.52 0.000814396
	+---------------- Step 970000 ----- CPU = 9225.0733 (sec) ----------------
	+TotEng = -3251.8170 KinEng = 658.2536 Temp = 305.0144
	+PotEng = -3910.0705 E_bond = 1.7177 E_angle = 2.1309
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4275
	+E_coul = 27127.8031 E_long = -31750.1496 Press = -429.1648
	+Volume = 10998.5192
	+SHAKE stats (type/ave/delta) on step 975000
	+ 2 0.956964 5.42645e-06
	+ 2 104.52 0.000444557
	+---------------- Step 975000 ----- CPU = 9272.8933 (sec) ----------------
	+TotEng = -3270.3984 KinEng = 645.9935 Temp = 299.3335
	+PotEng = -3916.3919 E_bond = 0.6251 E_angle = 4.7389
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6960
	+E_coul = 27106.6003 E_long = -31751.0521 Press = -397.6724
	+Volume = 11132.3743
	+SHAKE stats (type/ave/delta) on step 980000
	+ 2 0.957043 9.25264e-06
	+ 2 104.52 0.00092678
	+---------------- Step 980000 ----- CPU = 9321.2197 (sec) ----------------
	+TotEng = -3299.5807 KinEng = 615.4823 Temp = 285.1955
	+PotEng = -3915.0629 E_bond = 1.4065 E_angle = 3.0404
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.7989
	+E_coul = 27129.4243 E_long = -31748.7331 Press = -605.9972
	+Volume = 10994.1398
	+SHAKE stats (type/ave/delta) on step 985000
	+ 2 0.957054 6.82566e-06
	+ 2 104.52 0.000496254
	+---------------- Step 985000 ----- CPU = 9370.0632 (sec) ----------------
	+TotEng = -3272.1350 KinEng = 647.9458 Temp = 300.2381
	+PotEng = -3920.0809 E_bond = 1.8908 E_angle = 2.5278
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1053
	+E_coul = 27102.9580 E_long = -31748.5628 Press = 195.7236
	+Volume = 10749.9042
	+SHAKE stats (type/ave/delta) on step 990000
	+ 2 0.957005 5.43095e-06
	+ 2 104.52 0.00045786
	+---------------- Step 990000 ----- CPU = 9418.2773 (sec) ----------------
	+TotEng = -3286.6202 KinEng = 661.6149 Temp = 306.5719
	+PotEng = -3948.2350 E_bond = 0.3384 E_angle = 3.5977
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5437
	+E_coul = 27042.2262 E_long = -31750.9410 Press = 675.8944
	+Volume = 10843.9203
	+SHAKE stats (type/ave/delta) on step 995000
	+ 2 0.956962 7.91948e-06
	+ 2 104.52 0.000791734
	+---------------- Step 995000 ----- CPU = 9465.3971 (sec) ----------------
	+TotEng = -3292.8341 KinEng = 666.7847 Temp = 308.9675
	+PotEng = -3959.6188 E_bond = 2.0177 E_angle = 4.0658
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.6333
	+E_coul = 27044.5252 E_long = -31749.8609 Press = 97.2471
	+Volume = 10912.2390
	+SHAKE stats (type/ave/delta) on step 1000000
	+ 2 0.956985 9.81406e-06
	+ 2 104.52 0.000631336
	+---------------- Step 1000000 ----- CPU = 9512.3919 (sec) ----------------
	+TotEng = -3281.4889 KinEng = 635.1543 Temp = 294.3109
	+PotEng = -3916.6432 E_bond = 1.4802 E_angle = 2.7295
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8836
	+E_coul = 27068.5673 E_long = -31748.3038 Press = 373.0197
	+Volume = 10998.4812
	+SHAKE stats (type/ave/delta) on step 1005000
	+ 2 0.957017 5.66063e-06
	+ 2 104.52 0.000458834
	+---------------- Step 1005000 ----- CPU = 9557.0390 (sec) ----------------
	+TotEng = -3222.6368 KinEng = 674.4030 Temp = 312.4976
	+PotEng = -3897.0398 E_bond = 1.2438 E_angle = 2.2356
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5940
	+E_coul = 27065.1205 E_long = -31748.2337 Press = 1204.1185
	+Volume = 11053.9455
	+SHAKE stats (type/ave/delta) on step 1010000
	+ 2 0.957014 9.41982e-06
	+ 2 104.52 0.000916705
	+---------------- Step 1010000 ----- CPU = 9600.8990 (sec) ----------------
	+TotEng = -3289.5142 KinEng = 638.2337 Temp = 295.7378
	+PotEng = -3927.7480 E_bond = 2.5496 E_angle = 2.0463
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0608
	+E_coul = 27051.1909 E_long = -31748.5956 Press = 431.1270
	+Volume = 11300.1137
	+SHAKE stats (type/ave/delta) on step 1015000
	+ 2 0.957021 5.6568e-06
	+ 2 104.52 0.000387295
	+---------------- Step 1015000 ----- CPU = 9645.3784 (sec) ----------------
	+TotEng = -3362.5154 KinEng = 630.1549 Temp = 291.9944
	+PotEng = -3992.6703 E_bond = 1.4590 E_angle = 0.9185
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1526
	+E_coul = 27002.8908 E_long = -31751.0911 Press = -107.2174
	+Volume = 10900.1091
	+SHAKE stats (type/ave/delta) on step 1020000
	+ 2 0.957013 7.04779e-06
	+ 2 104.52 0.000691327
	+---------------- Step 1020000 ----- CPU = 9690.1780 (sec) ----------------
	+TotEng = -3308.4353 KinEng = 604.4302 Temp = 280.0743
	+PotEng = -3912.8655 E_bond = 2.2890 E_angle = 1.6887
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.7502
	+E_coul = 27042.3653 E_long = -31750.9587 Press = 1071.1848
	+Volume = 10930.1877
	+SHAKE stats (type/ave/delta) on step 1025000
	+ 2 0.957002 9.31566e-06
	+ 2 104.52 0.000719907
	+---------------- Step 1025000 ----- CPU = 9735.7629 (sec) ----------------
	+TotEng = -3232.9316 KinEng = 661.2156 Temp = 306.3869
	+PotEng = -3894.1471 E_bond = 2.5702 E_angle = 1.6417
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.1136
	+E_coul = 27137.0272 E_long = -31748.4999 Press = -390.1340
	+Volume = 11119.0659
	+SHAKE stats (type/ave/delta) on step 1030000
	+ 2 0.95708 4.71259e-06
	+ 2 104.52 0.000400966
	+---------------- Step 1030000 ----- CPU = 9783.9104 (sec) ----------------
	+TotEng = -3343.4512 KinEng = 639.8932 Temp = 296.5068
	+PotEng = -3983.3444 E_bond = 2.5652 E_angle = 1.9465
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.0274
	+E_coul = 26996.0919 E_long = -31750.9754 Press = 1047.7738
	+Volume = 10524.8685
	+SHAKE stats (type/ave/delta) on step 1035000
	+ 2 0.957001 1.46118e-05
	+ 2 104.52 0.00111134
	+---------------- Step 1035000 ----- CPU = 9831.5744 (sec) ----------------
	+TotEng = -3340.3467 KinEng = 643.4073 Temp = 298.1351
	+PotEng = -3983.7541 E_bond = 3.0918 E_angle = 2.2720
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3302
	+E_coul = 27012.8528 E_long = -31752.3008 Press = -317.2906
	+Volume = 10870.0170
	+SHAKE stats (type/ave/delta) on step 1040000
	+ 2 0.956957 9.10918e-06
	+ 2 104.52 0.000683773
	+---------------- Step 1040000 ----- CPU = 9879.2071 (sec) ----------------
	+TotEng = -3304.6856 KinEng = 638.0686 Temp = 295.6613
	+PotEng = -3942.7542 E_bond = 0.6376 E_angle = 3.2783
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.6857
	+E_coul = 27125.6686 E_long = -31750.0244 Press = -320.2800
	+Volume = 10599.8963
	+SHAKE stats (type/ave/delta) on step 1045000
	+ 2 0.956951 6.59958e-06
	+ 2 104.52 0.000569325
	+---------------- Step 1045000 ----- CPU = 9926.7664 (sec) ----------------
	+TotEng = -3315.1174 KinEng = 656.8809 Temp = 304.3784
	+PotEng = -3971.9984 E_bond = 0.2414 E_angle = 2.2559
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.9475
	+E_coul = 27025.1466 E_long = -31749.5898 Press = 126.4172
	+Volume = 10905.9566
	+SHAKE stats (type/ave/delta) on step 1050000
	+ 2 0.95697 6.59251e-06
	+ 2 104.52 0.000466173
	+---------------- Step 1050000 ----- CPU = 9975.4268 (sec) ----------------
	+TotEng = -3317.3979 KinEng = 668.1783 Temp = 309.6132
	+PotEng = -3985.5762 E_bond = 3.2033 E_angle = 1.7140
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2951
	+E_coul = 26986.4267 E_long = -31751.2152 Press = 24.1795
	+Volume = 11082.4856
	+SHAKE stats (type/ave/delta) on step 1055000
	+ 2 0.957018 4.50086e-06
	+ 2 104.52 0.000481657
	+---------------- Step 1055000 ----- CPU = 10023.6006 (sec) ----------------
	+TotEng = -3360.6781 KinEng = 653.1659 Temp = 302.6570
	+PotEng = -4013.8440 E_bond = 2.0684 E_angle = 1.1789
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.5763
	+E_coul = 26935.3396 E_long = -31749.0072 Press = 674.4177
	+Volume = 11010.4384
	+SHAKE stats (type/ave/delta) on step 1060000
	+ 2 0.957024 3.90349e-06
	+ 2 104.52 0.00047651
	+---------------- Step 1060000 ----- CPU = 10071.0185 (sec) ----------------
	+TotEng = -3239.2763 KinEng = 657.4748 Temp = 304.6535
	+PotEng = -3896.7511 E_bond = 1.2695 E_angle = 2.9371
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.9548
	+E_coul = 27065.5398 E_long = -31747.4522 Press = 1182.3733
	+Volume = 10980.5536
	+SHAKE stats (type/ave/delta) on step 1065000
	+ 2 0.957002 5.06764e-06
	+ 2 104.52 0.000420503
	+---------------- Step 1065000 ----- CPU = 10118.1614 (sec) ----------------
	+TotEng = -3313.4188 KinEng = 645.6643 Temp = 299.1809
	+PotEng = -3959.0830 E_bond = 1.5229 E_angle = 1.8157
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.3998
	+E_coul = 27011.1577 E_long = -31751.9791 Press = 1419.6716
	+Volume = 10464.5634
	+SHAKE stats (type/ave/delta) on step 1070000
	+ 2 0.957043 6.17219e-06
	+ 2 104.52 0.000417867
	+---------------- Step 1070000 ----- CPU = 10165.3874 (sec) ----------------
	+TotEng = -3307.9672 KinEng = 638.9589 Temp = 296.0738
	+PotEng = -3946.9261 E_bond = 1.7153 E_angle = 1.8768
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7553
	+E_coul = 27071.2247 E_long = -31749.4982 Press = -372.5821
	+Volume = 10863.0622
	+SHAKE stats (type/ave/delta) on step 1075000
	+ 2 0.95699 5.33376e-06
	+ 2 104.52 0.000448231
	+---------------- Step 1075000 ----- CPU = 10212.2542 (sec) ----------------
	+TotEng = -3281.7537 KinEng = 666.2012 Temp = 308.6971
	+PotEng = -3947.9549 E_bond = 1.0443 E_angle = 4.1752
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.1797
	+E_coul = 27034.0628 E_long = -31750.4169 Press = 440.3186
	+Volume = 11031.9551
	+SHAKE stats (type/ave/delta) on step 1080000
	+ 2 0.956985 5.84438e-06
	+ 2 104.52 0.000569602
	+---------------- Step 1080000 ----- CPU = 10259.7120 (sec) ----------------
	+TotEng = -3295.5875 KinEng = 614.6802 Temp = 284.8239
	+PotEng = -3910.2677 E_bond = 2.9385 E_angle = 1.5655
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0854
	+E_coul = 27101.7858 E_long = -31752.6429 Press = 20.6984
	+Volume = 11152.0191
	+SHAKE stats (type/ave/delta) on step 1085000
	+ 2 0.956958 9.79403e-06
	+ 2 104.52 0.000828536
	+---------------- Step 1085000 ----- CPU = 10306.8689 (sec) ----------------
	+TotEng = -3292.0608 KinEng = 643.0736 Temp = 297.9805
	+PotEng = -3935.1345 E_bond = 1.6473 E_angle = 3.9112
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.6807
	+E_coul = 27079.3598 E_long = -31748.7335 Press = -33.4306
	+Volume = 10925.5641
	+SHAKE stats (type/ave/delta) on step 1090000
	+ 2 0.95696 7.71855e-06
	+ 2 104.52 0.000858289
	+---------------- Step 1090000 ----- CPU = 10355.0009 (sec) ----------------
	+TotEng = -3352.5583 KinEng = 607.5752 Temp = 281.5316
	+PotEng = -3960.1335 E_bond = 2.8048 E_angle = 2.1764
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.4601
	+E_coul = 26975.5407 E_long = -31749.1154 Press = 1097.0911
	+Volume = 10910.2537
	+SHAKE stats (type/ave/delta) on step 1095000
	+ 2 0.957059 5.3388e-06
	+ 2 104.52 0.000579364
	+---------------- Step 1095000 ----- CPU = 10402.6136 (sec) ----------------
	+TotEng = -3294.7188 KinEng = 624.1594 Temp = 289.2162
	+PotEng = -3918.8782 E_bond = 2.5104 E_angle = 4.1502
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6380
	+E_coul = 27111.0177 E_long = -31751.1945 Press = -367.4506
	+Volume = 10954.1746
	+SHAKE stats (type/ave/delta) on step 1100000
	+ 2 0.957048 1.21392e-05
	+ 2 104.52 0.000700723
	+---------------- Step 1100000 ----- CPU = 10450.6142 (sec) ----------------
	+TotEng = -3279.5925 KinEng = 640.1741 Temp = 296.6369
	+PotEng = -3919.7666 E_bond = 2.5435 E_angle = 1.6094
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.3727
	+E_coul = 27007.1792 E_long = -31751.4714 Press = 1213.9510
	+Volume = 11225.8759
	+SHAKE stats (type/ave/delta) on step 1105000
	+ 2 0.956967 1.12235e-05
	+ 2 104.52 0.000543358
	+---------------- Step 1105000 ----- CPU = 10498.8226 (sec) ----------------
	+TotEng = -3314.6157 KinEng = 639.9473 Temp = 296.5318
	+PotEng = -3954.5629 E_bond = 2.1248 E_angle = 4.0366
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.6647
	+E_coul = 27069.4830 E_long = -31750.8721 Press = -302.9945
	+Volume = 10890.4303
	+SHAKE stats (type/ave/delta) on step 1110000
	+ 2 0.956976 6.01352e-06
	+ 2 104.52 0.00044498
	+---------------- Step 1110000 ----- CPU = 10546.5692 (sec) ----------------
	+TotEng = -3287.0567 KinEng = 657.0958 Temp = 304.4779
	+PotEng = -3944.1525 E_bond = 0.5444 E_angle = 1.3978
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6102
	+E_coul = 27047.5993 E_long = -31748.3043 Press = -117.0841
	+Volume = 11184.7463
	+SHAKE stats (type/ave/delta) on step 1115000
	+ 2 0.956976 9.37838e-06
	+ 2 104.52 0.000705072
	+---------------- Step 1115000 ----- CPU = 10593.9314 (sec) ----------------
	+TotEng = -3236.4385 KinEng = 663.9145 Temp = 307.6375
	+PotEng = -3900.3530 E_bond = 1.5174 E_angle = 2.4506
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.3440
	+E_coul = 27080.9088 E_long = -31750.5738 Press = 688.6441
	+Volume = 10932.7850
	+SHAKE stats (type/ave/delta) on step 1120000
	+ 2 0.95703 5.71359e-06
	+ 2 104.52 0.000419667
	+---------------- Step 1120000 ----- CPU = 10642.3369 (sec) ----------------
	+TotEng = -3313.9234 KinEng = 635.4880 Temp = 294.4655
	+PotEng = -3949.4114 E_bond = 1.8207 E_angle = 0.9214
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1807
	+E_coul = 27038.9418 E_long = -31749.2761 Press = 846.0295
	+Volume = 10716.7224
	+SHAKE stats (type/ave/delta) on step 1125000
	+ 2 0.957024 1.02084e-05
	+ 2 104.52 0.00100185
	+---------------- Step 1125000 ----- CPU = 10690.1429 (sec) ----------------
	+TotEng = -3318.5739 KinEng = 640.1556 Temp = 296.6283
	+PotEng = -3958.7294 E_bond = 1.2947 E_angle = 1.9642
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.5881
	+E_coul = 27098.4604 E_long = -31749.0368 Press = -941.5746
	+Volume = 10728.4828
	+SHAKE stats (type/ave/delta) on step 1130000
	+ 2 0.956984 6.44148e-06
	+ 2 104.52 0.000509185
	+---------------- Step 1130000 ----- CPU = 10735.2098 (sec) ----------------
	+TotEng = -3271.2143 KinEng = 675.5230 Temp = 313.0165
	+PotEng = -3946.7372 E_bond = 1.7221 E_angle = 1.7611
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7109
	+E_coul = 27037.5065 E_long = -31745.4378 Press = -171.9769
	+Volume = 11254.6824
	+SHAKE stats (type/ave/delta) on step 1135000
	+ 2 0.957011 4.88891e-06
	+ 2 104.52 0.000412991
	+---------------- Step 1135000 ----- CPU = 10780.9783 (sec) ----------------
	+TotEng = -3257.2398 KinEng = 677.0894 Temp = 313.7424
	+PotEng = -3934.3293 E_bond = 0.6643 E_angle = 0.8403
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9808
	+E_coul = 27060.0028 E_long = -31747.8175 Press = 791.6936
	+Volume = 10874.8224
	+SHAKE stats (type/ave/delta) on step 1140000
	+ 2 0.956928 4.46236e-06
	+ 2 104.52 0.000423663
	+---------------- Step 1140000 ----- CPU = 10828.0462 (sec) ----------------
	+TotEng = -3338.6391 KinEng = 636.7471 Temp = 295.0490
	+PotEng = -3975.3862 E_bond = 0.9807 E_angle = 0.2360
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9944
	+E_coul = 27036.5180 E_long = -31749.1154 Press = -334.7681
	+Volume = 10966.0342
	+SHAKE stats (type/ave/delta) on step 1145000
	+ 2 0.957016 5.59148e-06
	+ 2 104.52 0.000449932
	+---------------- Step 1145000 ----- CPU = 10873.8045 (sec) ----------------
	+TotEng = -3303.6348 KinEng = 631.1783 Temp = 292.4686
	+PotEng = -3934.8131 E_bond = 1.5793 E_angle = 1.8429
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.4651
	+E_coul = 27086.1116 E_long = -31748.8119 Press = -511.7001
	+Volume = 11067.2808
	+SHAKE stats (type/ave/delta) on step 1150000
	+ 2 0.957045 4.99138e-06
	+ 2 104.52 0.000431356
	+---------------- Step 1150000 ----- CPU = 10919.5112 (sec) ----------------
	+TotEng = -3261.8119 KinEng = 665.2458 Temp = 308.2544
	+PotEng = -3927.0577 E_bond = 1.7358 E_angle = 0.5469
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5958
	+E_coul = 27124.6552 E_long = -31750.5914 Press = -783.4571
	+Volume = 11125.2622
	+SHAKE stats (type/ave/delta) on step 1155000
	+ 2 0.957005 7.63902e-06
	+ 2 104.52 0.000536439
	+---------------- Step 1155000 ----- CPU = 10966.9614 (sec) ----------------
	+TotEng = -3334.6421 KinEng = 650.1904 Temp = 301.2782
	+PotEng = -3984.8324 E_bond = 0.7491 E_angle = 1.2616
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3031
	+E_coul = 27032.0793 E_long = -31749.2256 Press = -356.2515
	+Volume = 10748.2160
	+SHAKE stats (type/ave/delta) on step 1160000
	+ 2 0.95699 8.72419e-06
	+ 2 104.52 0.000649018
	+---------------- Step 1160000 ----- CPU = 11014.6466 (sec) ----------------
	+TotEng = -3261.3324 KinEng = 664.6779 Temp = 307.9912
	+PotEng = -3926.0103 E_bond = 1.3978 E_angle = 2.0693
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1734
	+E_coul = 27063.5850 E_long = -31751.2358 Press = 322.7329
	+Volume = 10977.3243
	+SHAKE stats (type/ave/delta) on step 1165000
	+ 2 0.957011 5.21243e-06
	+ 2 104.52 0.000454136
	+---------------- Step 1165000 ----- CPU = 11062.9043 (sec) ----------------
	+TotEng = -3353.4947 KinEng = 621.8527 Temp = 288.1474
	+PotEng = -3975.3474 E_bond = 1.3498 E_angle = 0.9705
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9872
	+E_coul = 27020.2453 E_long = -31752.9002 Press = -90.5482
	+Volume = 10962.0876
	+SHAKE stats (type/ave/delta) on step 1170000
	+ 2 0.956951 5.57238e-06
	+ 2 104.52 0.000463478
	+---------------- Step 1170000 ----- CPU = 11111.1891 (sec) ----------------
	+TotEng = -3261.1784 KinEng = 664.9614 Temp = 308.1226
	+PotEng = -3926.1397 E_bond = 1.4976 E_angle = 4.1751
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.8051
	+E_coul = 27022.4716 E_long = -31748.0891 Press = 947.7558
	+Volume = 11078.6005
	+SHAKE stats (type/ave/delta) on step 1175000
	+ 2 0.956971 4.63668e-06
	+ 2 104.52 0.000409176
	+---------------- Step 1175000 ----- CPU = 11159.5580 (sec) ----------------
	+TotEng = -3291.1494 KinEng = 632.4303 Temp = 293.0487
	+PotEng = -3923.5797 E_bond = 0.3212 E_angle = 2.4686
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.2063
	+E_coul = 27087.9220 E_long = -31751.4978 Press = 148.4481
	+Volume = 10920.0387
	+SHAKE stats (type/ave/delta) on step 1180000
	+ 2 0.957032 7.59366e-06
	+ 2 104.52 0.000917025
	+---------------- Step 1180000 ----- CPU = 11207.3645 (sec) ----------------
	+TotEng = -3372.1013 KinEng = 651.3440 Temp = 301.8127
	+PotEng = -4023.4453 E_bond = 1.4052 E_angle = 2.1160
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8601
	+E_coul = 26959.1009 E_long = -31751.9275 Press = 59.2900
	+Volume = 11066.6126
	+SHAKE stats (type/ave/delta) on step 1185000
	+ 2 0.956961 1.36851e-05
	+ 2 104.52 0.0013335
	+---------------- Step 1185000 ----- CPU = 11255.6692 (sec) ----------------
	+TotEng = -3317.1973 KinEng = 637.4704 Temp = 295.3841
	+PotEng = -3954.6677 E_bond = 0.3496 E_angle = 0.7534
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.1258
	+E_coul = 27054.0114 E_long = -31746.9079 Press = -116.1790
	+Volume = 11028.7381
	+SHAKE stats (type/ave/delta) on step 1190000
	+ 2 0.95701 5.1605e-06
	+ 2 104.52 0.000415532
	+---------------- Step 1190000 ----- CPU = 11304.4784 (sec) ----------------
	+TotEng = -3295.3259 KinEng = 660.4940 Temp = 306.0525
	+PotEng = -3955.8198 E_bond = 1.3223 E_angle = 2.5837
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4612
	+E_coul = 27086.9622 E_long = -31750.1493 Press = -993.6671
	+Volume = 10970.0784
	+SHAKE stats (type/ave/delta) on step 1195000
	+ 2 0.956959 8.29341e-06
	+ 2 104.52 0.000566916
	+---------------- Step 1195000 ----- CPU = 11352.4284 (sec) ----------------
	+TotEng = -3335.9876 KinEng = 626.6940 Temp = 290.3907
	+PotEng = -3962.6816 E_bond = 1.1360 E_angle = 2.1837
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5904
	+E_coul = 27039.7876 E_long = -31750.3793 Press = 272.1800
	+Volume = 10688.7919
	+SHAKE stats (type/ave/delta) on step 1200000
	+ 2 0.956984 6.50927e-06
	+ 2 104.52 0.000465515
	+---------------- Step 1200000 ----- CPU = 11400.7489 (sec) ----------------
	+TotEng = -3317.0459 KinEng = 655.0371 Temp = 303.5240
	+PotEng = -3972.0830 E_bond = 1.5728 E_angle = 2.2441
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.9021
	+E_coul = 26997.6612 E_long = -31751.4632 Press = 521.6406
	+Volume = 11018.2020
	+SHAKE stats (type/ave/delta) on step 1205000
	+ 2 0.957085 7.16349e-06
	+ 2 104.52 0.000885415
	+---------------- Step 1205000 ----- CPU = 11448.2825 (sec) ----------------
	+TotEng = -3304.8201 KinEng = 656.1966 Temp = 304.0613
	+PotEng = -3961.0167 E_bond = 1.5691 E_angle = 0.5964
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9499
	+E_coul = 27056.6531 E_long = -31748.7852 Press = -820.6333
	+Volume = 11162.0074
	+SHAKE stats (type/ave/delta) on step 1210000
	+ 2 0.956996 6.78825e-06
	+ 2 104.52 0.000702966
	+---------------- Step 1210000 ----- CPU = 11496.7899 (sec) ----------------
	+TotEng = -3282.7276 KinEng = 656.6493 Temp = 304.2710
	+PotEng = -3939.3769 E_bond = 1.2561 E_angle = 4.1062
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2120
	+E_coul = 27071.3814 E_long = -31750.3326 Press = 104.6074
	+Volume = 10903.9445
	+SHAKE stats (type/ave/delta) on step 1215000
	+ 2 0.957061 4.1807e-06
	+ 2 104.52 0.000387886
	+---------------- Step 1215000 ----- CPU = 11544.6384 (sec) ----------------
	+TotEng = -3357.7243 KinEng = 633.2560 Temp = 293.4313
	+PotEng = -3990.9803 E_bond = 0.4823 E_angle = 2.1463
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9451
	+E_coul = 26973.6088 E_long = -31751.1627 Press = 483.5038
	+Volume = 10933.1109
	+SHAKE stats (type/ave/delta) on step 1220000
	+ 2 0.957051 1.41242e-05
	+ 2 104.52 0.000920298
	+---------------- Step 1220000 ----- CPU = 11592.7180 (sec) ----------------
	+TotEng = -3255.4799 KinEng = 641.7280 Temp = 297.3570
	+PotEng = -3897.2079 E_bond = 1.3883 E_angle = 3.2882
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 659.1989
	+E_coul = 27189.0557 E_long = -31750.1390 Press = -1594.7185
	+Volume = 11301.9795
	+SHAKE stats (type/ave/delta) on step 1225000
	+ 2 0.956963 4.5409e-06
	+ 2 104.52 0.000395432
	+---------------- Step 1225000 ----- CPU = 11640.0421 (sec) ----------------
	+TotEng = -3365.0861 KinEng = 636.0923 Temp = 294.7456
	+PotEng = -4001.1784 E_bond = 1.2799 E_angle = 0.7388
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8615
	+E_coul = 26980.3114 E_long = -31750.3701 Press = -154.0587
	+Volume = 11181.6769
	+SHAKE stats (type/ave/delta) on step 1230000
	+ 2 0.957026 6.66636e-06
	+ 2 104.52 0.000524252
	+---------------- Step 1230000 ----- CPU = 11686.4215 (sec) ----------------
	+TotEng = -3310.0127 KinEng = 643.6517 Temp = 298.2484
	+PotEng = -3953.6644 E_bond = 2.0536 E_angle = 1.2718
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3508
	+E_coul = 27041.5413 E_long = -31751.8819 Press = 143.3935
	+Volume = 10906.6468
	+SHAKE stats (type/ave/delta) on step 1235000
	+ 2 0.956986 3.97912e-06
	+ 2 104.52 0.000425625
	+---------------- Step 1235000 ----- CPU = 11734.0442 (sec) ----------------
	+TotEng = -3258.7947 KinEng = 644.2590 Temp = 298.5297
	+PotEng = -3903.0537 E_bond = 1.0599 E_angle = 0.8199
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8089
	+E_coul = 27113.4748 E_long = -31749.2171 Press = 504.9685
	+Volume = 10817.8543
	+SHAKE stats (type/ave/delta) on step 1240000
	+ 2 0.95696 4.62146e-06
	+ 2 104.52 0.000474269
	+---------------- Step 1240000 ----- CPU = 11783.1323 (sec) ----------------
	+TotEng = -3321.9352 KinEng = 632.6850 Temp = 293.1667
	+PotEng = -3954.6202 E_bond = 0.4570 E_angle = 2.1397
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3594
	+E_coul = 27028.5207 E_long = -31747.0969 Press = 52.2031
	+Volume = 11157.3839
	+SHAKE stats (type/ave/delta) on step 1245000
	+ 2 0.95694 4.88043e-06
	+ 2 104.52 0.000442675
	+---------------- Step 1245000 ----- CPU = 11831.7909 (sec) ----------------
	+TotEng = -3285.1872 KinEng = 638.2041 Temp = 295.7241
	+PotEng = -3923.3913 E_bond = 2.7401 E_angle = 1.3147
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.5326
	+E_coul = 27006.5758 E_long = -31749.5544 Press = 2157.7216
	+Volume = 10792.4832
	+SHAKE stats (type/ave/delta) on step 1250000
	+ 2 0.957017 6.02504e-06
	+ 2 104.52 0.000754389
	+---------------- Step 1250000 ----- CPU = 11880.2559 (sec) ----------------
	+TotEng = -3259.9410 KinEng = 683.3175 Temp = 316.6283
	+PotEng = -3943.2585 E_bond = 1.8828 E_angle = 1.9251
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.9820
	+E_coul = 27107.0628 E_long = -31749.1111 Press = -1276.7644
	+Volume = 11256.7024
	+SHAKE stats (type/ave/delta) on step 1255000
	+ 2 0.956944 5.73221e-06
	+ 2 104.52 0.000512162
	+---------------- Step 1255000 ----- CPU = 11925.9094 (sec) ----------------
	+TotEng = -3322.7220 KinEng = 598.0668 Temp = 277.1257
	+PotEng = -3920.7888 E_bond = 0.8264 E_angle = 0.9598
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.7954
	+E_coul = 27034.0303 E_long = -31749.4006 Press = 1195.7538
	+Volume = 10961.1943
	+SHAKE stats (type/ave/delta) on step 1260000
	+ 2 0.95701 4.57533e-06
	+ 2 104.52 0.000425509
	+---------------- Step 1260000 ----- CPU = 11971.4215 (sec) ----------------
	+TotEng = -3301.1590 KinEng = 639.7193 Temp = 296.4262
	+PotEng = -3940.8783 E_bond = 0.8955 E_angle = 1.3816
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.3087
	+E_coul = 27058.7858 E_long = -31749.2500 Press = -359.7052
	+Volume = 11371.4725
	+SHAKE stats (type/ave/delta) on step 1265000
	+ 2 0.957038 5.37716e-06
	+ 2 104.52 0.000444214
	+---------------- Step 1265000 ----- CPU = 12015.5920 (sec) ----------------
	+TotEng = -3343.2203 KinEng = 610.4658 Temp = 282.8710
	+PotEng = -3953.6862 E_bond = 0.9407 E_angle = 0.3804
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7994
	+E_coul = 27066.4719 E_long = -31752.2784 Press = -247.0877
	+Volume = 11038.4773
	+SHAKE stats (type/ave/delta) on step 1270000
	+ 2 0.957036 5.30035e-06
	+ 2 104.52 0.000432439
	+---------------- Step 1270000 ----- CPU = 12059.8104 (sec) ----------------
	+TotEng = -3251.6893 KinEng = 659.4576 Temp = 305.5723
	+PotEng = -3911.1469 E_bond = 1.7457 E_angle = 0.8366
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3916
	+E_coul = 27100.5383 E_long = -31746.6591 Press = -29.8757
	+Volume = 11042.6669
	+SHAKE stats (type/ave/delta) on step 1275000
	+ 2 0.956996 1.08694e-05
	+ 2 104.52 0.00150776
	+---------------- Step 1275000 ----- CPU = 12104.7518 (sec) ----------------
	+TotEng = -3338.1934 KinEng = 651.4811 Temp = 301.8763
	+PotEng = -3989.6745 E_bond = 1.7297 E_angle = 1.6342
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2290
	+E_coul = 26993.0450 E_long = -31751.3125 Press = 304.9711
	+Volume = 10948.6278
	+SHAKE stats (type/ave/delta) on step 1280000
	+ 2 0.957037 6.61675e-06
	+ 2 104.52 0.000608636
	+---------------- Step 1280000 ----- CPU = 12152.3509 (sec) ----------------
	+TotEng = -3326.3050 KinEng = 653.0028 Temp = 302.5814
	+PotEng = -3979.3078 E_bond = 0.1847 E_angle = 2.4527
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7021
	+E_coul = 27017.6755 E_long = -31749.3228 Press = -66.5233
	+Volume = 10976.7046
	+SHAKE stats (type/ave/delta) on step 1285000
	+ 2 0.957029 8.66155e-06
	+ 2 104.52 0.000706229
	+---------------- Step 1285000 ----- CPU = 12200.4934 (sec) ----------------
	+TotEng = -3319.1122 KinEng = 649.1125 Temp = 300.7787
	+PotEng = -3968.2248 E_bond = 3.4179 E_angle = 3.9623
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3833
	+E_coul = 27020.0287 E_long = -31749.0169 Press = 443.4767
	+Volume = 10819.8678
	+SHAKE stats (type/ave/delta) on step 1290000
	+ 2 0.956993 5.46954e-06
	+ 2 104.52 0.000460244
	+---------------- Step 1290000 ----- CPU = 12248.9783 (sec) ----------------
	+TotEng = -3281.0973 KinEng = 664.1013 Temp = 307.7241
	+PotEng = -3945.1987 E_bond = 1.4381 E_angle = 2.3472
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2821
	+E_coul = 27058.7679 E_long = -31747.0339 Press = 51.8457
	+Volume = 10906.5445
	+SHAKE stats (type/ave/delta) on step 1295000
	+ 2 0.956983 8.85868e-06
	+ 2 104.52 0.000633305
	+---------------- Step 1295000 ----- CPU = 12296.0544 (sec) ----------------
	+TotEng = -3261.3624 KinEng = 636.1093 Temp = 294.7535
	+PotEng = -3897.4717 E_bond = 2.0511 E_angle = 1.8284
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0610
	+E_coul = 27088.7022 E_long = -31748.1144 Press = 234.6563
	+Volume = 11071.1634
	+SHAKE stats (type/ave/delta) on step 1300000
	+ 2 0.957037 4.23642e-06
	+ 2 104.52 0.000436968
	+---------------- Step 1300000 ----- CPU = 12344.3351 (sec) ----------------
	+TotEng = -3316.9083 KinEng = 627.1995 Temp = 290.6249
	+PotEng = -3944.1078 E_bond = 1.0020 E_angle = 1.6467
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.9330
	+E_coul = 27080.7455 E_long = -31750.4351 Press = 28.9985
	+Volume = 10687.2292
	+SHAKE stats (type/ave/delta) on step 1305000
	+ 2 0.957025 8.73389e-06
	+ 2 104.52 0.000523504
	+---------------- Step 1305000 ----- CPU = 12393.7075 (sec) ----------------
	+TotEng = -3258.3101 KinEng = 672.4407 Temp = 311.5883
	+PotEng = -3930.7508 E_bond = 3.4825 E_angle = 1.3569
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.7914
	+E_coul = 27047.0490 E_long = -31748.4306 Press = 1094.9925
	+Volume = 10826.1367
	+SHAKE stats (type/ave/delta) on step 1310000
	+ 2 0.957019 5.45085e-06
	+ 2 104.52 0.000385284
	+---------------- Step 1310000 ----- CPU = 12440.4190 (sec) ----------------
	+TotEng = -3303.7165 KinEng = 644.3432 Temp = 298.5688
	+PotEng = -3948.0597 E_bond = 0.3734 E_angle = 4.2071
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1059
	+E_coul = 27052.8952 E_long = -31748.6414 Press = -117.1491
	+Volume = 11182.4002
	+SHAKE stats (type/ave/delta) on step 1315000
	+ 2 0.956987 6.34973e-06
	+ 2 104.52 0.000666287
	+---------------- Step 1315000 ----- CPU = 12487.8617 (sec) ----------------
	+TotEng = -3281.4033 KinEng = 691.0059 Temp = 320.1908
	+PotEng = -3972.4091 E_bond = 0.2597 E_angle = 2.4057
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.7140
	+E_coul = 27083.5512 E_long = -31752.3397 Press = -553.4778
	+Volume = 10683.2183
	+SHAKE stats (type/ave/delta) on step 1320000
	+ 2 0.956996 8.44592e-06
	+ 2 104.52 0.000813971
	+---------------- Step 1320000 ----- CPU = 12535.5655 (sec) ----------------
	+TotEng = -3326.0491 KinEng = 625.0307 Temp = 289.6199
	+PotEng = -3951.0797 E_bond = 0.4896 E_angle = 1.0179
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3623
	+E_coul = 27069.9298 E_long = -31748.8793 Press = -253.3660
	+Volume = 10832.6919
	+SHAKE stats (type/ave/delta) on step 1325000
	+ 2 0.957023 8.05827e-06
	+ 2 104.52 0.000442147
	+---------------- Step 1325000 ----- CPU = 12582.3759 (sec) ----------------
	+TotEng = -3320.2129 KinEng = 629.4258 Temp = 291.6565
	+PotEng = -3949.6387 E_bond = 0.7271 E_angle = 1.2776
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.1749
	+E_coul = 27102.6260 E_long = -31749.4443 Press = -787.7392
	+Volume = 10899.8909
	+SHAKE stats (type/ave/delta) on step 1330000
	+ 2 0.956998 1.3782e-05
	+ 2 104.52 0.00152939
	+---------------- Step 1330000 ----- CPU = 12631.0310 (sec) ----------------
	+TotEng = -3197.2413 KinEng = 668.1329 Temp = 309.5922
	+PotEng = -3865.3742 E_bond = 1.0343 E_angle = 2.0556
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1184
	+E_coul = 27145.7380 E_long = -31750.3206 Press = 835.7960
	+Volume = 10836.2199
	+SHAKE stats (type/ave/delta) on step 1335000
	+ 2 0.957009 5.90827e-06
	+ 2 104.52 0.00066131
	+---------------- Step 1335000 ----- CPU = 12679.2959 (sec) ----------------
	+TotEng = -3287.3761 KinEng = 661.6714 Temp = 306.5981
	+PotEng = -3949.0475 E_bond = 0.6744 E_angle = 2.1128
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8723
	+E_coul = 27044.5897 E_long = -31749.2967 Press = 140.2236
	+Volume = 10955.3027
	+SHAKE stats (type/ave/delta) on step 1340000
	+ 2 0.956998 4.46734e-06
	+ 2 104.52 0.000399413
	+---------------- Step 1340000 ----- CPU = 12726.6589 (sec) ----------------
	+TotEng = -3282.4332 KinEng = 645.4671 Temp = 299.0896
	+PotEng = -3927.9003 E_bond = 0.4355 E_angle = 1.7185
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6453
	+E_coul = 27043.7565 E_long = -31746.4561 Press = 930.0643
	+Volume = 10955.1647
	+SHAKE stats (type/ave/delta) on step 1345000
	+ 2 0.957032 5.74289e-06
	+ 2 104.52 0.000572858
	+---------------- Step 1345000 ----- CPU = 12775.4008 (sec) ----------------
	+TotEng = -3268.3022 KinEng = 664.4257 Temp = 307.8744
	+PotEng = -3932.7279 E_bond = 0.7676 E_angle = 0.7714
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5113
	+E_coul = 27053.8026 E_long = -31748.5807 Press = 713.3397
	+Volume = 10870.4217
	+SHAKE stats (type/ave/delta) on step 1350000
	+ 2 0.957015 1.057e-05
	+ 2 104.52 0.00131278
	+---------------- Step 1350000 ----- CPU = 12823.6363 (sec) ----------------
	+TotEng = -3297.7468 KinEng = 659.1621 Temp = 305.4354
	+PotEng = -3956.9089 E_bond = 1.3216 E_angle = 1.0441
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0076
	+E_coul = 27036.9486 E_long = -31749.2309 Press = 68.3715
	+Volume = 10987.2411
	+SHAKE stats (type/ave/delta) on step 1355000
	+ 2 0.957021 6.52641e-06
	+ 2 104.52 0.000556518
	+---------------- Step 1355000 ----- CPU = 12871.6262 (sec) ----------------
	+TotEng = -3254.2578 KinEng = 670.3333 Temp = 310.6118
	+PotEng = -3924.5911 E_bond = 1.3447 E_angle = 2.7018
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.2674
	+E_coul = 27009.5046 E_long = -31746.4097 Press = 1026.5810
	+Volume = 11306.7495
	+SHAKE stats (type/ave/delta) on step 1360000
	+ 2 0.956983 7.37077e-06
	+ 2 104.52 0.000632053
	+---------------- Step 1360000 ----- CPU = 12920.2908 (sec) ----------------
	+TotEng = -3290.7086 KinEng = 627.2842 Temp = 290.6642
	+PotEng = -3917.9928 E_bond = 0.5730 E_angle = 1.7904
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6058
	+E_coul = 27081.9153 E_long = -31746.8773 Press = 372.4716
	+Volume = 10943.1142
	+SHAKE stats (type/ave/delta) on step 1365000
	+ 2 0.956951 8.49816e-06
	+ 2 104.52 0.000560437
	+---------------- Step 1365000 ----- CPU = 12969.1169 (sec) ----------------
	+TotEng = -3365.2507 KinEng = 646.1777 Temp = 299.4188
	+PotEng = -4011.4284 E_bond = 1.1696 E_angle = 2.0133
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.6075
	+E_coul = 26939.4381 E_long = -31749.6568 Press = 718.7840
	+Volume = 10670.0230
	+SHAKE stats (type/ave/delta) on step 1370000
	+ 2 0.956994 8.62122e-06
	+ 2 104.52 0.000632004
	+---------------- Step 1370000 ----- CPU = 13018.1202 (sec) ----------------
	+TotEng = -3300.3484 KinEng = 630.0056 Temp = 291.9252
	+PotEng = -3930.3541 E_bond = 0.5396 E_angle = 1.0367
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9088
	+E_coul = 27088.1187 E_long = -31751.9578 Press = 151.5372
	+Volume = 10906.7120
	+SHAKE stats (type/ave/delta) on step 1375000
	+ 2 0.956982 1.15041e-05
	+ 2 104.52 0.000943201
	+---------------- Step 1375000 ----- CPU = 13066.4797 (sec) ----------------
	+TotEng = -3332.7540 KinEng = 642.8612 Temp = 297.8821
	+PotEng = -3975.6153 E_bond = 1.0024 E_angle = 2.3956
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9437
	+E_coul = 26989.2911 E_long = -31752.2481 Press = 556.4950
	+Volume = 10883.4704
	+SHAKE stats (type/ave/delta) on step 1380000
	+ 2 0.956988 5.99396e-06
	+ 2 104.52 0.000439259
	+---------------- Step 1380000 ----- CPU = 13111.7741 (sec) ----------------
	+TotEng = -3308.6774 KinEng = 625.5606 Temp = 289.8655
	+PotEng = -3934.2379 E_bond = 0.5501 E_angle = 1.7792
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.9271
	+E_coul = 27044.5683 E_long = -31749.0627 Press = 934.2878
	+Volume = 10947.4042
	+SHAKE stats (type/ave/delta) on step 1385000
	+ 2 0.957007 1.03743e-05
	+ 2 104.52 0.000636051
	+---------------- Step 1385000 ----- CPU = 13156.8334 (sec) ----------------
	+TotEng = -3277.7295 KinEng = 648.3262 Temp = 300.4144
	+PotEng = -3926.0558 E_bond = 0.8537 E_angle = 2.1183
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9716
	+E_coul = 27121.1043 E_long = -31750.1037 Press = -965.8407
	+Volume = 11049.4549
	+SHAKE stats (type/ave/delta) on step 1390000
	+ 2 0.957 1.10418e-05
	+ 2 104.52 0.000730366
	+---------------- Step 1390000 ----- CPU = 13201.8393 (sec) ----------------
	+TotEng = -3322.3982 KinEng = 653.3937 Temp = 302.7625
	+PotEng = -3975.7919 E_bond = 0.8424 E_angle = 1.7367
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.1495
	+E_coul = 26968.4730 E_long = -31746.9935 Press = 1043.2794
	+Volume = 10891.8476
	+SHAKE stats (type/ave/delta) on step 1395000
	+ 2 0.956949 6.05019e-06
	+ 2 104.52 0.000505654
	+---------------- Step 1395000 ----- CPU = 13247.6635 (sec) ----------------
	+TotEng = -3314.0741 KinEng = 660.4304 Temp = 306.0231
	+PotEng = -3974.5045 E_bond = 0.1936 E_angle = 0.5268
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.0354
	+E_coul = 27003.3570 E_long = -31750.6173 Press = -209.5808
	+Volume = 11421.9651
	+SHAKE stats (type/ave/delta) on step 1400000
	+ 2 0.957023 4.84885e-06
	+ 2 104.52 0.00036711
	+---------------- Step 1400000 ----- CPU = 13293.2615 (sec) ----------------
	+TotEng = -3390.2918 KinEng = 628.5281 Temp = 291.2405
	+PotEng = -4018.8198 E_bond = 0.4632 E_angle = 1.8529
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.5939
	+E_coul = 26932.4826 E_long = -31747.2124 Press = 276.7268
	+Volume = 11034.1759
	+SHAKE stats (type/ave/delta) on step 1405000
	+ 2 0.956996 1.04516e-05
	+ 2 104.52 0.000968104
	+---------------- Step 1405000 ----- CPU = 13342.4418 (sec) ----------------
	+TotEng = -3349.0659 KinEng = 642.9319 Temp = 297.9148
	+PotEng = -3991.9978 E_bond = 0.7536 E_angle = 1.1108
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4532
	+E_coul = 26986.8574 E_long = -31749.1728 Press = -66.9259
	+Volume = 11109.7193
	+SHAKE stats (type/ave/delta) on step 1410000
	+ 2 0.957004 8.00891e-06
	+ 2 104.52 0.000517934
	+---------------- Step 1410000 ----- CPU = 13390.2105 (sec) ----------------
	+TotEng = -3311.4182 KinEng = 627.7645 Temp = 290.8867
	+PotEng = -3939.1827 E_bond = 0.2864 E_angle = 1.6418
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3566
	+E_coul = 27058.1325 E_long = -31748.6001 Press = 179.0110
	+Volume = 11025.0193
	+SHAKE stats (type/ave/delta) on step 1415000
	+ 2 0.957006 6.74794e-06
	+ 2 104.52 0.000586623
	+---------------- Step 1415000 ----- CPU = 13438.5822 (sec) ----------------
	+TotEng = -3333.3735 KinEng = 649.9429 Temp = 301.1635
	+PotEng = -3983.3163 E_bond = 1.2467 E_angle = 1.9237
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1999
	+E_coul = 26983.4867 E_long = -31750.1734 Press = 345.5324
	+Volume = 11048.8615
	+SHAKE stats (type/ave/delta) on step 1420000
	+ 2 0.957016 6.61152e-06
	+ 2 104.52 0.000459097
	+---------------- Step 1420000 ----- CPU = 13485.7315 (sec) ----------------
	+TotEng = -3389.0327 KinEng = 625.1483 Temp = 289.6745
	+PotEng = -4014.1811 E_bond = 0.8763 E_angle = 2.0875
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.2492
	+E_coul = 26942.9643 E_long = -31752.3583 Press = 644.0925
	+Volume = 10858.0656
	+SHAKE stats (type/ave/delta) on step 1425000
	+ 2 0.957018 5.85763e-06
	+ 2 104.52 0.000482381
	+---------------- Step 1425000 ----- CPU = 13533.2211 (sec) ----------------
	+TotEng = -3319.6496 KinEng = 654.8979 Temp = 303.4595
	+PotEng = -3974.5475 E_bond = 1.7670 E_angle = 1.1612
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8360
	+E_coul = 27018.8307 E_long = -31750.1424 Press = 151.9918
	+Volume = 10875.3865
	+SHAKE stats (type/ave/delta) on step 1430000
	+ 2 0.956996 4.79109e-06
	+ 2 104.52 0.000416504
	+---------------- Step 1430000 ----- CPU = 13581.6027 (sec) ----------------
	+TotEng = -3274.9691 KinEng = 641.7595 Temp = 297.3715
	+PotEng = -3916.7286 E_bond = 1.1818 E_angle = 0.6837
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.4084
	+E_coul = 27125.1043 E_long = -31749.1067 Press = -341.0192
	+Volume = 11148.9424
	+SHAKE stats (type/ave/delta) on step 1435000
	+ 2 0.957078 1.03992e-05
	+ 2 104.52 0.000703425
	+---------------- Step 1435000 ----- CPU = 13630.5121 (sec) ----------------
	+TotEng = -3324.0856 KinEng = 650.5758 Temp = 301.4568
	+PotEng = -3974.6614 E_bond = 2.8975 E_angle = 0.4805
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3152
	+E_coul = 27026.1428 E_long = -31749.4973 Press = -404.0621
	+Volume = 10974.8958
	+SHAKE stats (type/ave/delta) on step 1440000
	+ 2 0.956948 1.4722e-05
	+ 2 104.52 0.00106221
	+---------------- Step 1440000 ----- CPU = 13678.3245 (sec) ----------------
	+TotEng = -3301.8994 KinEng = 665.3925 Temp = 308.3224
	+PotEng = -3967.2919 E_bond = 0.4499 E_angle = 3.3424
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.6778
	+E_coul = 27060.8792 E_long = -31745.6413 Press = -558.2325
	+Volume = 10935.5892
	+SHAKE stats (type/ave/delta) on step 1445000
	+ 2 0.956988 1.78538e-05
	+ 2 104.52 0.00157224
	+---------------- Step 1445000 ----- CPU = 13725.8410 (sec) ----------------
	+TotEng = -3296.3987 KinEng = 635.0720 Temp = 294.2728
	+PotEng = -3931.4707 E_bond = 1.0605 E_angle = 0.4330
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.3389
	+E_coul = 27143.5567 E_long = -31748.8597 Press = -941.1276
	+Volume = 10895.7755
	+SHAKE stats (type/ave/delta) on step 1450000
	+ 2 0.95696 6.22717e-06
	+ 2 104.52 0.000446027
	+---------------- Step 1450000 ----- CPU = 13773.8364 (sec) ----------------
	+TotEng = -3221.8185 KinEng = 673.6634 Temp = 312.1548
	+PotEng = -3895.4819 E_bond = 0.7380 E_angle = 1.6850
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6651
	+E_coul = 27118.0854 E_long = -31749.6555 Press = 497.9760
	+Volume = 10833.5566
	+SHAKE stats (type/ave/delta) on step 1455000
	+ 2 0.957035 1.11316e-05
	+ 2 104.52 0.000886566
	+---------------- Step 1455000 ----- CPU = 13822.1215 (sec) ----------------
	+TotEng = -3282.9922 KinEng = 639.4720 Temp = 296.3116
	+PotEng = -3922.4642 E_bond = 2.3023 E_angle = 1.7579
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0996
	+E_coul = 27087.3874 E_long = -31750.0114 Press = 653.1357
	+Volume = 10801.2482
	+SHAKE stats (type/ave/delta) on step 1460000
	+ 2 0.95699 1.17627e-05
	+ 2 104.52 0.000980312
	+---------------- Step 1460000 ----- CPU = 13869.8174 (sec) ----------------
	+TotEng = -3323.5782 KinEng = 646.9302 Temp = 299.7675
	+PotEng = -3970.5084 E_bond = 0.6243 E_angle = 0.6499
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2166
	+E_coul = 27002.6164 E_long = -31749.6156 Press = 114.0280
	+Volume = 11205.6014
	+SHAKE stats (type/ave/delta) on step 1465000
	+ 2 0.957028 8.3649e-06
	+ 2 104.52 0.000701262
	+---------------- Step 1465000 ----- CPU = 13917.1427 (sec) ----------------
	+TotEng = -3316.8420 KinEng = 649.7781 Temp = 301.0871
	+PotEng = -3966.6201 E_bond = 1.6100 E_angle = 1.8261
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8648
	+E_coul = 27044.7051 E_long = -31749.6262 Press = -412.9303
	+Volume = 11170.9003
	+SHAKE stats (type/ave/delta) on step 1470000
	+ 2 0.956998 1.34503e-05
	+ 2 104.52 0.000957569
	+---------------- Step 1470000 ----- CPU = 13963.8000 (sec) ----------------
	+TotEng = -3310.7369 KinEng = 638.4161 Temp = 295.8223
	+PotEng = -3949.1530 E_bond = 1.3768 E_angle = 3.9130
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.0803
	+E_coul = 27008.9475 E_long = -31748.4706 Press = 522.8519
	+Volume = 11025.3434
	+SHAKE stats (type/ave/delta) on step 1475000
	+ 2 0.956986 1.13266e-05
	+ 2 104.52 0.000610866
	+---------------- Step 1475000 ----- CPU = 14010.3701 (sec) ----------------
	+TotEng = -3305.8969 KinEng = 614.4190 Temp = 284.7028
	+PotEng = -3920.3159 E_bond = 1.5457 E_angle = 3.1624
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.9622
	+E_coul = 27043.4380 E_long = -31748.4241 Press = 1256.3627
	+Volume = 11000.5972
	+SHAKE stats (type/ave/delta) on step 1480000
	+ 2 0.956997 1.27345e-05
	+ 2 104.52 0.00109063
	+---------------- Step 1480000 ----- CPU = 14057.9218 (sec) ----------------
	+TotEng = -3289.4810 KinEng = 636.3054 Temp = 294.8443
	+PotEng = -3925.7864 E_bond = 0.7702 E_angle = 0.7853
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1608
	+E_coul = 27111.9343 E_long = -31749.4369 Press = -759.4649
	+Volume = 11124.5535
	+SHAKE stats (type/ave/delta) on step 1485000
	+ 2 0.957056 6.34496e-06
	+ 2 104.52 0.00046804
	+---------------- Step 1485000 ----- CPU = 14106.9194 (sec) ----------------
	+TotEng = -3215.6074 KinEng = 666.2345 Temp = 308.7125
	+PotEng = -3881.8420 E_bond = 0.8013 E_angle = 2.5057
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8380
	+E_coul = 27103.5647 E_long = -31748.5516 Press = 920.2586
	+Volume = 10933.5340
	+SHAKE stats (type/ave/delta) on step 1490000
	+ 2 0.957011 4.69894e-06
	+ 2 104.52 0.000371088
	+---------------- Step 1490000 ----- CPU = 14154.7080 (sec) ----------------
	+TotEng = -3308.4044 KinEng = 649.0081 Temp = 300.7303
	+PotEng = -3957.4125 E_bond = 0.8270 E_angle = 2.3640
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 847.5133
	+E_coul = 26941.9878 E_long = -31750.1047 Press = 1940.4370
	+Volume = 10943.1547
	+SHAKE stats (type/ave/delta) on step 1495000
	+ 2 0.957022 5.98789e-06
	+ 2 104.52 0.000538926
	+---------------- Step 1495000 ----- CPU = 14203.9762 (sec) ----------------
	+TotEng = -3342.5582 KinEng = 634.4231 Temp = 293.9721
	+PotEng = -3976.9813 E_bond = 0.1584 E_angle = 0.9444
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.1263
	+E_coul = 26983.4022 E_long = -31750.6127 Press = 603.5874
	+Volume = 10976.7836
	+SHAKE stats (type/ave/delta) on step 1500000
	+ 2 0.956932 1.32181e-05
	+ 2 104.52 0.000585787
	+---------------- Step 1500000 ----- CPU = 14251.4954 (sec) ----------------
	+TotEng = -3281.2077 KinEng = 638.9282 Temp = 296.0596
	+PotEng = -3920.1358 E_bond = 0.9736 E_angle = 1.3882
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6850
	+E_coul = 27107.1870 E_long = -31748.3696 Press = -796.2007
	+Volume = 11412.5386
	+SHAKE stats (type/ave/delta) on step 1505000
	+ 2 0.957034 5.01741e-06
	+ 2 104.52 0.000368283
	+---------------- Step 1505000 ----- CPU = 14296.9994 (sec) ----------------
	+TotEng = -3273.9612 KinEng = 635.0353 Temp = 294.2558
	+PotEng = -3908.9965 E_bond = 0.4565 E_angle = 2.0205
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1077
	+E_coul = 27116.4842 E_long = -31752.0655 Press = 237.9383
	+Volume = 10924.2586
	+SHAKE stats (type/ave/delta) on step 1510000
	+ 2 0.95699 1.21524e-05
	+ 2 104.52 0.000894232
	+---------------- Step 1510000 ----- CPU = 14342.7678 (sec) ----------------
	+TotEng = -3220.9462 KinEng = 696.5632 Temp = 322.7659
	+PotEng = -3917.5095 E_bond = 0.8384 E_angle = 1.4528
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.3236
	+E_coul = 27045.2897 E_long = -31746.4140 Press = 942.2770
	+Volume = 10930.0818
	+SHAKE stats (type/ave/delta) on step 1515000
	+ 2 0.956963 8.05762e-06
	+ 2 104.52 0.000619499
	+---------------- Step 1515000 ----- CPU = 14388.2902 (sec) ----------------
	+TotEng = -3345.6813 KinEng = 653.6476 Temp = 302.8802
	+PotEng = -3999.3289 E_bond = 0.7217 E_angle = 1.1093
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6503
	+E_coul = 27024.6745 E_long = -31750.4847 Press = -775.8591
	+Volume = 11031.8452
	+SHAKE stats (type/ave/delta) on step 1520000
	+ 2 0.957006 1.5207e-05
	+ 2 104.52 0.0010625
	+---------------- Step 1520000 ----- CPU = 14434.1850 (sec) ----------------
	+TotEng = -3320.0588 KinEng = 644.7650 Temp = 298.7642
	+PotEng = -3964.8238 E_bond = 1.4647 E_angle = 0.9826
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.4258
	+E_coul = 26988.9132 E_long = -31749.6100 Press = 1115.5418
	+Volume = 10839.5858
	+SHAKE stats (type/ave/delta) on step 1525000
	+ 2 0.957047 5.17659e-06
	+ 2 104.52 0.00040458
	+---------------- Step 1525000 ----- CPU = 14480.7921 (sec) ----------------
	+TotEng = -3265.4664 KinEng = 649.1061 Temp = 300.7758
	+PotEng = -3914.5725 E_bond = 0.5651 E_angle = 1.9581
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5958
	+E_coul = 27089.7615 E_long = -31749.4530 Press = 440.0512
	+Volume = 11105.5653
	+SHAKE stats (type/ave/delta) on step 1530000
	+ 2 0.956966 5.60131e-06
	+ 2 104.52 0.00045294
	+---------------- Step 1530000 ----- CPU = 14529.2845 (sec) ----------------
	+TotEng = -3302.6295 KinEng = 649.1883 Temp = 300.8138
	+PotEng = -3951.8177 E_bond = 0.3346 E_angle = 0.3981
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3635
	+E_coul = 27072.4096 E_long = -31751.3236 Press = -245.4650
	+Volume = 10784.0688
	+SHAKE stats (type/ave/delta) on step 1535000
	+ 2 0.956992 4.76594e-06
	+ 2 104.52 0.000440309
	+---------------- Step 1535000 ----- CPU = 14577.4116 (sec) ----------------
	+TotEng = -3307.5912 KinEng = 677.8136 Temp = 314.0779
	+PotEng = -3985.4048 E_bond = 0.0996 E_angle = 2.8674
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3455
	+E_coul = 26995.2124 E_long = -31751.9297 Press = 189.5325
	+Volume = 11047.1822
	+SHAKE stats (type/ave/delta) on step 1540000
	+ 2 0.957053 1.25911e-05
	+ 2 104.52 0.000912047
	+---------------- Step 1540000 ----- CPU = 14625.2846 (sec) ----------------
	+TotEng = -3244.2269 KinEng = 656.5424 Temp = 304.2215
	+PotEng = -3900.7693 E_bond = 0.9430 E_angle = 1.4874
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2743
	+E_coul = 27123.8356 E_long = -31751.3097 Press = -1.8722
	+Volume = 11047.4741
	+SHAKE stats (type/ave/delta) on step 1545000
	+ 2 0.957007 4.87302e-06
	+ 2 104.52 0.000429673
	+---------------- Step 1545000 ----- CPU = 14673.2678 (sec) ----------------
	+TotEng = -3341.2972 KinEng = 625.0875 Temp = 289.6463
	+PotEng = -3966.3847 E_bond = 0.7331 E_angle = 3.5133
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.3934
	+E_coul = 27103.0420 E_long = -31753.0665 Press = -1593.0799
	+Volume = 11173.0456
	+SHAKE stats (type/ave/delta) on step 1550000
	+ 2 0.956953 1.21348e-05
	+ 2 104.52 0.000967676
	+---------------- Step 1550000 ----- CPU = 14721.9128 (sec) ----------------
	+TotEng = -3286.2652 KinEng = 672.5613 Temp = 311.6442
	+PotEng = -3958.8265 E_bond = 0.7305 E_angle = 1.3643
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0288
	+E_coul = 27036.0821 E_long = -31750.0322 Press = -60.5130
	+Volume = 11188.7769
	+SHAKE stats (type/ave/delta) on step 1555000
	+ 2 0.956901 1.09831e-05
	+ 2 104.52 0.000941825
	+---------------- Step 1555000 ----- CPU = 14769.6305 (sec) ----------------
	+TotEng = -3301.2448 KinEng = 624.1966 Temp = 289.2335
	+PotEng = -3925.4414 E_bond = 1.0461 E_angle = 1.9906
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.5037
	+E_coul = 27120.9363 E_long = -31747.9181 Press = -665.7004
	+Volume = 11053.6020
	+SHAKE stats (type/ave/delta) on step 1560000
	+ 2 0.957054 6.48204e-06
	+ 2 104.52 0.000481082
	+---------------- Step 1560000 ----- CPU = 14818.1206 (sec) ----------------
	+TotEng = -3290.3908 KinEng = 626.0317 Temp = 290.0838
	+PotEng = -3916.4225 E_bond = 0.6977 E_angle = 2.7376
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3984
	+E_coul = 27102.9500 E_long = -31749.2062 Press = 26.2616
	+Volume = 10871.2490
	+SHAKE stats (type/ave/delta) on step 1565000
	+ 2 0.956981 8.80452e-06
	+ 2 104.52 0.000608055
	+---------------- Step 1565000 ----- CPU = 14866.8808 (sec) ----------------
	+TotEng = -3322.2644 KinEng = 622.3923 Temp = 288.3974
	+PotEng = -3944.6567 E_bond = 0.3566 E_angle = 2.6211
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.1811
	+E_coul = 27104.2682 E_long = -31752.0838 Press = -704.8050
	+Volume = 10838.4612
	+SHAKE stats (type/ave/delta) on step 1570000
	+ 2 0.957008 1.6853e-05
	+ 2 104.52 0.00139448
	+---------------- Step 1570000 ----- CPU = 14915.1960 (sec) ----------------
	+TotEng = -3314.8158 KinEng = 635.5880 Temp = 294.5119
	+PotEng = -3950.4038 E_bond = 0.5327 E_angle = 1.7797
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2619
	+E_coul = 27055.9493 E_long = -31746.9274 Press = -371.4997
	+Volume = 11075.5244
	+SHAKE stats (type/ave/delta) on step 1575000
	+ 2 0.957013 4.76671e-06
	+ 2 104.52 0.000545371
	+---------------- Step 1575000 ----- CPU = 14963.3609 (sec) ----------------
	+TotEng = -3326.0094 KinEng = 650.6985 Temp = 301.5136
	+PotEng = -3976.7080 E_bond = 1.0118 E_angle = 2.0349
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.4114
	+E_coul = 26972.0165 E_long = -31748.1827 Press = 648.2982
	+Volume = 11247.7230
	+SHAKE stats (type/ave/delta) on step 1580000
	+ 2 0.956988 4.98996e-06
	+ 2 104.52 0.000405006
	+---------------- Step 1580000 ----- CPU = 15010.8633 (sec) ----------------
	+TotEng = -3348.4950 KinEng = 626.6995 Temp = 290.3932
	+PotEng = -3975.1945 E_bond = 0.1403 E_angle = 1.9844
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.6822
	+E_coul = 27001.6741 E_long = -31749.6756 Press = 378.3094
	+Volume = 10862.5977
	+SHAKE stats (type/ave/delta) on step 1585000
	+ 2 0.956997 4.71408e-06
	+ 2 104.52 0.000402154
	+---------------- Step 1585000 ----- CPU = 15059.1659 (sec) ----------------
	+TotEng = -3355.3824 KinEng = 654.1518 Temp = 303.1138
	+PotEng = -4009.5341 E_bond = 0.1808 E_angle = 1.0623
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1102
	+E_coul = 26991.6815 E_long = -31750.5690 Press = -210.9123
	+Volume = 10832.1535
	+SHAKE stats (type/ave/delta) on step 1590000
	+ 2 0.957029 1.87565e-05
	+ 2 104.52 0.00103816
	+---------------- Step 1590000 ----- CPU = 15107.8240 (sec) ----------------
	+TotEng = -3259.7469 KinEng = 653.3517 Temp = 302.7430
	+PotEng = -3913.0986 E_bond = 1.3372 E_angle = 1.5430
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6083
	+E_coul = 27104.4758 E_long = -31746.0630 Press = -303.1663
	+Volume = 11102.0178
	+SHAKE stats (type/ave/delta) on step 1595000
	+ 2 0.956985 5.79824e-06
	+ 2 104.52 0.000494575
	+---------------- Step 1595000 ----- CPU = 15155.6831 (sec) ----------------
	+TotEng = -3287.5902 KinEng = 621.1345 Temp = 287.8146
	+PotEng = -3908.7247 E_bond = 0.6986 E_angle = 1.0522
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5081
	+E_coul = 27065.9780 E_long = -31748.9616 Press = 1070.3620
	+Volume = 10784.9774
	+SHAKE stats (type/ave/delta) on step 1600000
	+ 2 0.956956 5.66127e-06
	+ 2 104.52 0.000412935
	+---------------- Step 1600000 ----- CPU = 15203.5043 (sec) ----------------
	+TotEng = -3286.3915 KinEng = 683.2967 Temp = 316.6186
	+PotEng = -3969.6883 E_bond = 0.1124 E_angle = 1.5256
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4687
	+E_coul = 27027.4676 E_long = -31751.2625 Press = -180.9994
	+Volume = 11146.8814
	+SHAKE stats (type/ave/delta) on step 1605000
	+ 2 0.957041 6.75066e-06
	+ 2 104.52 0.000767291
	+---------------- Step 1605000 ----- CPU = 15253.3155 (sec) ----------------
	+TotEng = -3282.2936 KinEng = 641.2385 Temp = 297.1301
	+PotEng = -3923.5321 E_bond = 0.2102 E_angle = 3.5899
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.3265
	+E_coul = 27108.9330 E_long = -31749.5917 Press = -405.4326
	+Volume = 11085.4857
	+SHAKE stats (type/ave/delta) on step 1610000
	+ 2 0.956983 5.06774e-06
	+ 2 104.52 0.000367679
	+---------------- Step 1610000 ----- CPU = 15301.6313 (sec) ----------------
	+TotEng = -3333.6053 KinEng = 608.6440 Temp = 282.0269
	+PotEng = -3942.2493 E_bond = 1.7006 E_angle = 1.6884
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.1343
	+E_coul = 27105.2693 E_long = -31747.0420 Press = -641.0945
	+Volume = 10921.7760
	+SHAKE stats (type/ave/delta) on step 1615000
	+ 2 0.956997 6.69453e-06
	+ 2 104.52 0.000427373
	+---------------- Step 1615000 ----- CPU = 15349.7806 (sec) ----------------
	+TotEng = -3298.5565 KinEng = 663.4281 Temp = 307.4121
	+PotEng = -3961.9846 E_bond = 0.1135 E_angle = 0.9854
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5282
	+E_coul = 27007.2990 E_long = -31744.9107 Press = 714.8201
	+Volume = 10771.0058
	+SHAKE stats (type/ave/delta) on step 1620000
	+ 2 0.956949 4.29381e-06
	+ 2 104.52 0.000451294
	+---------------- Step 1620000 ----- CPU = 15398.7393 (sec) ----------------
	+TotEng = -3299.9430 KinEng = 655.3324 Temp = 303.6608
	+PotEng = -3955.2755 E_bond = 0.8369 E_angle = 1.2018
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7412
	+E_coul = 27077.5417 E_long = -31750.5970 Press = -282.5137
	+Volume = 10887.6404
	+SHAKE stats (type/ave/delta) on step 1625000
	+ 2 0.957051 4.91791e-06
	+ 2 104.52 0.000420763
	+---------------- Step 1625000 ----- CPU = 15447.2748 (sec) ----------------
	+TotEng = -3348.5939 KinEng = 613.6362 Temp = 284.3401
	+PotEng = -3962.2301 E_bond = 0.7480 E_angle = 1.3325
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9814
	+E_coul = 27046.5730 E_long = -31749.8650 Press = 113.2423
	+Volume = 10832.3921
	+SHAKE stats (type/ave/delta) on step 1630000
	+ 2 0.957006 1.45951e-05
	+ 2 104.52 0.000950445
	+---------------- Step 1630000 ----- CPU = 15493.2281 (sec) ----------------
	+TotEng = -3320.7449 KinEng = 652.6607 Temp = 302.4228
	+PotEng = -3973.4056 E_bond = 0.2262 E_angle = 0.6927
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6429
	+E_coul = 27006.5167 E_long = -31748.4840 Press = 323.4383
	+Volume = 10916.0144
	+SHAKE stats (type/ave/delta) on step 1635000
	+ 2 0.957027 5.18881e-06
	+ 2 104.52 0.000421683
	+---------------- Step 1635000 ----- CPU = 15539.0318 (sec) ----------------
	+TotEng = -3334.8164 KinEng = 649.0337 Temp = 300.7422
	+PotEng = -3983.8502 E_bond = 0.1084 E_angle = 1.5167
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.9181
	+E_coul = 26959.0861 E_long = -31748.4795 Press = 559.3359
	+Volume = 11177.1855
	+SHAKE stats (type/ave/delta) on step 1640000
	+ 2 0.956958 9.57335e-06
	+ 2 104.52 0.000710115
	+---------------- Step 1640000 ----- CPU = 15583.2516 (sec) ----------------
	+TotEng = -3303.4480 KinEng = 645.0186 Temp = 298.8817
	+PotEng = -3948.4666 E_bond = 0.2205 E_angle = 1.1604
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.1657
	+E_coul = 27107.5296 E_long = -31750.5428 Press = -1050.1438
	+Volume = 11128.1277
	+SHAKE stats (type/ave/delta) on step 1645000
	+ 2 0.957004 1.17143e-05
	+ 2 104.52 0.000893225
	+---------------- Step 1645000 ----- CPU = 15628.0675 (sec) ----------------
	+TotEng = -3273.2724 KinEng = 660.6941 Temp = 306.1453
	+PotEng = -3933.9665 E_bond = 0.4355 E_angle = 1.8370
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.8309
	+E_coul = 27108.4716 E_long = -31749.5415 Press = -446.2893
	+Volume = 10822.1938
	+SHAKE stats (type/ave/delta) on step 1650000
	+ 2 0.956986 4.53292e-06
	+ 2 104.52 0.000377777
	+---------------- Step 1650000 ----- CPU = 15674.0913 (sec) ----------------
	+TotEng = -3318.7098 KinEng = 661.4575 Temp = 306.4990
	+PotEng = -3980.1674 E_bond = 0.7763 E_angle = 3.4096
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0295
	+E_coul = 26996.4044 E_long = -31749.7872 Press = 515.6977
	+Volume = 10742.1667
	+SHAKE stats (type/ave/delta) on step 1655000
	+ 2 0.957011 1.57079e-05
	+ 2 104.52 0.00138199
	+---------------- Step 1655000 ----- CPU = 15721.0159 (sec) ----------------
	+TotEng = -3313.9498 KinEng = 631.2549 Temp = 292.5041
	+PotEng = -3945.2047 E_bond = 3.0835 E_angle = 0.9748
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1659
	+E_coul = 27099.4327 E_long = -31750.8615 Press = -84.5050
	+Volume = 10631.8776
	+SHAKE stats (type/ave/delta) on step 1660000
	+ 2 0.957015 4.41175e-06
	+ 2 104.52 0.000416006
	+---------------- Step 1660000 ----- CPU = 15768.0316 (sec) ----------------
	+TotEng = -3229.8119 KinEng = 649.6313 Temp = 301.0191
	+PotEng = -3879.4431 E_bond = 0.3787 E_angle = 2.0503
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.9622
	+E_coul = 27128.0015 E_long = -31750.8359 Press = 375.8141
	+Volume = 10941.0698
	+SHAKE stats (type/ave/delta) on step 1665000
	+ 2 0.956935 1.01191e-05
	+ 2 104.52 0.00091847
	+---------------- Step 1665000 ----- CPU = 15815.5226 (sec) ----------------
	+TotEng = -3222.4913 KinEng = 677.6263 Temp = 313.9911
	+PotEng = -3900.1176 E_bond = 0.3079 E_angle = 3.7654
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.2463
	+E_coul = 27069.2541 E_long = -31750.6913 Press = 1636.7084
	+Volume = 10695.4241
	+SHAKE stats (type/ave/delta) on step 1670000
	+ 2 0.957 4.59772e-06
	+ 2 104.52 0.000433984
	+---------------- Step 1670000 ----- CPU = 15864.0394 (sec) ----------------
	+TotEng = -3291.5125 KinEng = 626.0079 Temp = 290.0728
	+PotEng = -3917.5205 E_bond = 2.3340 E_angle = 0.7675
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.3930
	+E_coul = 27135.3893 E_long = -31751.4043 Press = -1125.2186
	+Volume = 11037.6258
	+SHAKE stats (type/ave/delta) on step 1675000
	+ 2 0.956975 8.5765e-06
	+ 2 104.52 0.000670083
	+---------------- Step 1675000 ----- CPU = 15911.0368 (sec) ----------------
	+TotEng = -3232.9331 KinEng = 651.8704 Temp = 302.0566
	+PotEng = -3884.8034 E_bond = 1.1559 E_angle = 1.8294
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9087
	+E_coul = 27111.1491 E_long = -31749.8466 Press = 175.6727
	+Volume = 11274.5495
	+SHAKE stats (type/ave/delta) on step 1680000
	+ 2 0.956995 5.42331e-06
	+ 2 104.52 0.000433646
	+---------------- Step 1680000 ----- CPU = 15959.8228 (sec) ----------------
	+TotEng = -3306.2427 KinEng = 658.2497 Temp = 305.0126
	+PotEng = -3964.4924 E_bond = 0.3649 E_angle = 1.8000
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.2458
	+E_coul = 26980.3690 E_long = -31746.2722 Press = 1058.3955
	+Volume = 10883.8084
	+SHAKE stats (type/ave/delta) on step 1685000
	+ 2 0.957037 5.90119e-06
	+ 2 104.52 0.00048461
	+---------------- Step 1685000 ----- CPU = 16008.1551 (sec) ----------------
	+TotEng = -3217.3777 KinEng = 674.9972 Temp = 312.7729
	+PotEng = -3892.3749 E_bond = 0.3700 E_angle = 2.5918
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1896
	+E_coul = 27109.2081 E_long = -31747.7343 Press = 485.7405
	+Volume = 10945.0341
	+SHAKE stats (type/ave/delta) on step 1690000
	+ 2 0.957014 1.50563e-05
	+ 2 104.52 0.00115695
	+---------------- Step 1690000 ----- CPU = 16056.2515 (sec) ----------------
	+TotEng = -3272.0911 KinEng = 645.5032 Temp = 299.1063
	+PotEng = -3917.5943 E_bond = 0.5102 E_angle = 3.3885
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9184
	+E_coul = 27104.9992 E_long = -31748.4106 Press = -215.5515
	+Volume = 11030.8620
	+SHAKE stats (type/ave/delta) on step 1695000
	+ 2 0.957028 4.58792e-06
	+ 2 104.52 0.000432497
	+---------------- Step 1695000 ----- CPU = 16103.4773 (sec) ----------------
	+TotEng = -3304.9055 KinEng = 645.3353 Temp = 299.0285
	+PotEng = -3950.2408 E_bond = 0.4360 E_angle = 2.9295
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9347
	+E_coul = 27044.9889 E_long = -31749.5298 Press = -148.6736
	+Volume = 11038.4247
	+SHAKE stats (type/ave/delta) on step 1700000
	+ 2 0.956952 1.33496e-05
	+ 2 104.52 0.000768601
	+---------------- Step 1700000 ----- CPU = 16152.5381 (sec) ----------------
	+TotEng = -3276.4142 KinEng = 684.2282 Temp = 317.0503
	+PotEng = -3960.6424 E_bond = 0.6679 E_angle = 1.5556
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.4116
	+E_coul = 27078.6588 E_long = -31745.9362 Press = -347.1807
	+Volume = 10644.4322
	+SHAKE stats (type/ave/delta) on step 1705000
	+ 2 0.956973 1.06319e-05
	+ 2 104.52 0.00123067
	+---------------- Step 1705000 ----- CPU = 16201.1998 (sec) ----------------
	+TotEng = -3235.9235 KinEng = 663.4920 Temp = 307.4417
	+PotEng = -3899.4156 E_bond = 0.7866 E_angle = 1.4414
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.0099
	+E_coul = 27137.2020 E_long = -31749.8555 Press = 435.0371
	+Volume = 10726.7160
	+SHAKE stats (type/ave/delta) on step 1710000
	+ 2 0.957023 4.5959e-06
	+ 2 104.52 0.000419647
	+---------------- Step 1710000 ----- CPU = 16249.1470 (sec) ----------------
	+TotEng = -3358.3579 KinEng = 635.8891 Temp = 294.6514
	+PotEng = -3994.2470 E_bond = 0.3721 E_angle = 1.8384
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.6229
	+E_coul = 26964.8931 E_long = -31750.9735 Press = 445.4267
	+Volume = 11052.8690
	+SHAKE stats (type/ave/delta) on step 1715000
	+ 2 0.957047 5.65228e-06
	+ 2 104.52 0.000420994
	+---------------- Step 1715000 ----- CPU = 16296.8806 (sec) ----------------
	+TotEng = -3322.7368 KinEng = 631.8027 Temp = 292.7579
	+PotEng = -3954.5395 E_bond = 0.8290 E_angle = 0.8492
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.1172
	+E_coul = 26988.8756 E_long = -31747.2105 Press = 1013.9865
	+Volume = 10849.5545
	+SHAKE stats (type/ave/delta) on step 1720000
	+ 2 0.956938 7.07001e-06
	+ 2 104.52 0.000683194
	+---------------- Step 1720000 ----- CPU = 16344.2362 (sec) ----------------
	+TotEng = -3276.0021 KinEng = 673.8859 Temp = 312.2579
	+PotEng = -3949.8880 E_bond = 0.5124 E_angle = 0.3255
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0175
	+E_coul = 27055.0087 E_long = -31749.7521 Press = 339.1339
	+Volume = 10893.7250
	+SHAKE stats (type/ave/delta) on step 1725000
	+ 2 0.957001 1.73301e-05
	+ 2 104.52 0.00110142
	+---------------- Step 1725000 ----- CPU = 16392.2678 (sec) ----------------
	+TotEng = -3308.4848 KinEng = 647.0031 Temp = 299.8013
	+PotEng = -3955.4879 E_bond = 1.5141 E_angle = 2.2757
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2377
	+E_coul = 27024.9576 E_long = -31747.4729 Press = 273.1239
	+Volume = 10856.6995
	+SHAKE stats (type/ave/delta) on step 1730000
	+ 2 0.957073 8.79837e-06
	+ 2 104.52 0.000674208
	+---------------- Step 1730000 ----- CPU = 16440.5847 (sec) ----------------
	+TotEng = -3341.2089 KinEng = 616.8964 Temp = 285.8508
	+PotEng = -3958.1053 E_bond = 0.6483 E_angle = 1.8654
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5451
	+E_coul = 27025.5523 E_long = -31750.7164 Press = 178.3262
	+Volume = 10955.5079
	+SHAKE stats (type/ave/delta) on step 1735000
	+ 2 0.956985 7.3886e-06
	+ 2 104.52 0.000652096
	+---------------- Step 1735000 ----- CPU = 16488.9187 (sec) ----------------
	+TotEng = -3345.0191 KinEng = 635.3485 Temp = 294.4009
	+PotEng = -3980.3675 E_bond = 0.3092 E_angle = 0.6222
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9404
	+E_coul = 26963.2832 E_long = -31746.5225 Press = 825.8537
	+Volume = 10984.4407
	+SHAKE stats (type/ave/delta) on step 1740000
	+ 2 0.95696 7.48512e-06
	+ 2 104.52 0.000560656
	+---------------- Step 1740000 ----- CPU = 16537.5008 (sec) ----------------
	+TotEng = -3291.4200 KinEng = 636.1517 Temp = 294.7731
	+PotEng = -3927.5717 E_bond = 1.1581 E_angle = 3.1973
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4371
	+E_coul = 27060.5891 E_long = -31746.9534 Press = 332.4442
	+Volume = 11140.6827
	+SHAKE stats (type/ave/delta) on step 1745000
	+ 2 0.956975 5.15356e-06
	+ 2 104.52 0.000481195
	+---------------- Step 1745000 ----- CPU = 16586.0619 (sec) ----------------
	+TotEng = -3332.1975 KinEng = 648.0335 Temp = 300.2787
	+PotEng = -3980.2309 E_bond = 0.7385 E_angle = 1.1901
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4670
	+E_coul = 27009.6592 E_long = -31748.2858 Press = -126.9524
	+Volume = 11128.9769
	+SHAKE stats (type/ave/delta) on step 1750000
	+ 2 0.957016 1.10429e-05
	+ 2 104.52 0.00115922
	+---------------- Step 1750000 ----- CPU = 16634.3609 (sec) ----------------
	+TotEng = -3218.9734 KinEng = 650.8412 Temp = 301.5798
	+PotEng = -3869.8146 E_bond = 2.1687 E_angle = 2.4098
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6841
	+E_coul = 27151.4394 E_long = -31748.5165 Press = -122.6830
	+Volume = 11045.7538
	+SHAKE stats (type/ave/delta) on step 1755000
	+ 2 0.956974 1.0391e-05
	+ 2 104.52 0.00100046
	+---------------- Step 1755000 ----- CPU = 16679.3491 (sec) ----------------
	+TotEng = -3324.5904 KinEng = 636.7868 Temp = 295.0674
	+PotEng = -3961.3773 E_bond = 0.1915 E_angle = 1.9852
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5823
	+E_coul = 27029.3121 E_long = -31753.4483 Press = -12.6242
	+Volume = 11079.8318
	+SHAKE stats (type/ave/delta) on step 1760000
	+ 2 0.956942 7.15944e-06
	+ 2 104.52 0.000576037
	+---------------- Step 1760000 ----- CPU = 16724.9624 (sec) ----------------
	+TotEng = -3284.4790 KinEng = 648.0060 Temp = 300.2660
	+PotEng = -3932.4850 E_bond = 0.7794 E_angle = 1.5116
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7149
	+E_coul = 27083.2164 E_long = -31753.7074 Press = 269.7915
	+Volume = 10866.8655
	+SHAKE stats (type/ave/delta) on step 1765000
	+ 2 0.957002 6.20527e-06
	+ 2 104.52 0.000456846
	+---------------- Step 1765000 ----- CPU = 16769.5817 (sec) ----------------
	+TotEng = -3309.4864 KinEng = 657.6153 Temp = 304.7186
	+PotEng = -3967.1016 E_bond = 0.3764 E_angle = 0.7296
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.4883
	+E_coul = 26998.1109 E_long = -31750.8069 Press = 527.4832
	+Volume = 10963.9901
	+SHAKE stats (type/ave/delta) on step 1770000
	+ 2 0.95701 5.89026e-06
	+ 2 104.52 0.000481632
	+---------------- Step 1770000 ----- CPU = 16814.3164 (sec) ----------------
	+TotEng = -3319.5260 KinEng = 619.5639 Temp = 287.0868
	+PotEng = -3939.0898 E_bond = 0.3308 E_angle = 3.0302
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5675
	+E_coul = 27099.2805 E_long = -31750.2988 Press = -962.9730
	+Volume = 11123.2734
	+SHAKE stats (type/ave/delta) on step 1775000
	+ 2 0.957009 8.13208e-06
	+ 2 104.52 0.000817481
	+---------------- Step 1775000 ----- CPU = 16859.2621 (sec) ----------------
	+TotEng = -3360.4181 KinEng = 637.1633 Temp = 295.2418
	+PotEng = -3997.5814 E_bond = 0.4637 E_angle = 1.9214
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3310
	+E_coul = 26991.2454 E_long = -31752.5430 Press = 181.3931
	+Volume = 10712.9875
	+SHAKE stats (type/ave/delta) on step 1780000
	+ 2 0.957059 5.38437e-06
	+ 2 104.52 0.000419019
	+---------------- Step 1780000 ----- CPU = 16907.5118 (sec) ----------------
	+TotEng = -3298.3784 KinEng = 628.3212 Temp = 291.1447
	+PotEng = -3926.6996 E_bond = 1.1641 E_angle = 0.9835
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 664.1265
	+E_coul = 27156.4497 E_long = -31749.4234 Press = -1279.9064
	+Volume = 10945.6655
	+SHAKE stats (type/ave/delta) on step 1785000
	+ 2 0.956968 5.24313e-06
	+ 2 104.52 0.000451662
	+---------------- Step 1785000 ----- CPU = 16954.5314 (sec) ----------------
	+TotEng = -3226.7776 KinEng = 680.8960 Temp = 315.5062
	+PotEng = -3907.6736 E_bond = 0.4177 E_angle = 1.8505
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.2967
	+E_coul = 27122.0885 E_long = -31751.3270 Press = -128.8159
	+Volume = 10988.1813
	+SHAKE stats (type/ave/delta) on step 1790000
	+ 2 0.957003 8.02124e-06
	+ 2 104.52 0.000578169
	+---------------- Step 1790000 ----- CPU = 17002.4454 (sec) ----------------
	+TotEng = -3268.4936 KinEng = 642.2163 Temp = 297.5832
	+PotEng = -3910.7099 E_bond = 0.1629 E_angle = 2.3191
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.7239
	+E_coul = 27173.9636 E_long = -31748.8793 Press = -1275.1414
	+Volume = 10991.5887
	+SHAKE stats (type/ave/delta) on step 1795000
	+ 2 0.957013 6.97312e-06
	+ 2 104.52 0.000988257
	+---------------- Step 1795000 ----- CPU = 17050.4390 (sec) ----------------
	+TotEng = -3295.0182 KinEng = 630.6720 Temp = 292.2340
	+PotEng = -3925.6902 E_bond = 0.9083 E_angle = 3.4500
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3560
	+E_coul = 27091.5483 E_long = -31750.9528 Press = -79.8259
	+Volume = 10981.6657
	+SHAKE stats (type/ave/delta) on step 1800000
	+ 2 0.95702 6.93158e-06
	+ 2 104.52 0.000506249
	+---------------- Step 1800000 ----- CPU = 17099.7196 (sec) ----------------
	+TotEng = -3312.8818 KinEng = 638.3369 Temp = 295.7856
	+PotEng = -3951.2187 E_bond = 1.1311 E_angle = 1.2660
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8602
	+E_coul = 27110.2224 E_long = -31747.6984 Press = -1091.9969
	+Volume = 11014.2672
	+SHAKE stats (type/ave/delta) on step 1805000
	+ 2 0.956981 4.88911e-06
	+ 2 104.52 0.000412773
	+---------------- Step 1805000 ----- CPU = 17146.8009 (sec) ----------------
	+TotEng = -3232.3209 KinEng = 650.6020 Temp = 301.4689
	+PotEng = -3882.9228 E_bond = 0.1776 E_angle = 2.3098
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.1320
	+E_coul = 27196.8015 E_long = -31751.3438 Press = -1278.8063
	+Volume = 11139.2038
	+SHAKE stats (type/ave/delta) on step 1810000
	+ 2 0.957051 1.11394e-05
	+ 2 104.52 0.000864921
	+---------------- Step 1810000 ----- CPU = 17193.9365 (sec) ----------------
	+TotEng = -3321.3415 KinEng = 660.8578 Temp = 306.2211
	+PotEng = -3982.1993 E_bond = 0.3863 E_angle = 1.7596
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3887
	+E_coul = 27030.7224 E_long = -31749.4563 Press = -567.3155
	+Volume = 11211.9031
	+SHAKE stats (type/ave/delta) on step 1815000
	+ 2 0.957002 1.08104e-05
	+ 2 104.52 0.000740664
	+---------------- Step 1815000 ----- CPU = 17241.9393 (sec) ----------------
	+TotEng = -3314.7424 KinEng = 636.3426 Temp = 294.8616
	+PotEng = -3951.0850 E_bond = 0.2881 E_angle = 0.5109
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5871
	+E_coul = 27037.5082 E_long = -31748.9793 Press = 464.4068
	+Volume = 10954.1973
	+SHAKE stats (type/ave/delta) on step 1820000
	+ 2 0.957029 9.62635e-06
	+ 2 104.52 0.00070259
	+---------------- Step 1820000 ----- CPU = 17290.4145 (sec) ----------------
	+TotEng = -3323.8340 KinEng = 665.7983 Temp = 308.5104
	+PotEng = -3989.6323 E_bond = 0.6003 E_angle = 1.2862
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0746
	+E_coul = 26980.7572 E_long = -31750.3506 Press = 816.8822
	+Volume = 10806.4811
	+SHAKE stats (type/ave/delta) on step 1825000
	+ 2 0.956989 5.18216e-06
	+ 2 104.52 0.00041972
	+---------------- Step 1825000 ----- CPU = 17338.8986 (sec) ----------------
	+TotEng = -3272.6534 KinEng = 686.6804 Temp = 318.1865
	+PotEng = -3959.3338 E_bond = 0.5921 E_angle = 1.3878
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.4895
	+E_coul = 27071.2049 E_long = -31749.0080 Press = -716.1009
	+Volume = 10960.7777
	+SHAKE stats (type/ave/delta) on step 1830000
	+ 2 0.957022 8.48454e-06
	+ 2 104.52 0.000715748
	+---------------- Step 1830000 ----- CPU = 17386.0575 (sec) ----------------
	+TotEng = -3284.0812 KinEng = 632.4830 Temp = 293.0731
	+PotEng = -3916.5643 E_bond = 0.3031 E_angle = 2.0777
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9065
	+E_coul = 27078.3988 E_long = -31750.2504 Press = 267.4351
	+Volume = 11018.0211
	+SHAKE stats (type/ave/delta) on step 1835000
	+ 2 0.95698 9.18021e-06
	+ 2 104.52 0.000649489
	+---------------- Step 1835000 ----- CPU = 17432.9557 (sec) ----------------
	+TotEng = -3293.0070 KinEng = 649.6134 Temp = 301.0108
	+PotEng = -3942.6204 E_bond = 0.4110 E_angle = 1.2443
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8665
	+E_coul = 27097.9045 E_long = -31748.0467 Press = -739.6704
	+Volume = 10862.2215
	+SHAKE stats (type/ave/delta) on step 1840000
	+ 2 0.956944 5.23668e-06
	+ 2 104.52 0.000412864
	+---------------- Step 1840000 ----- CPU = 17481.4920 (sec) ----------------
	+TotEng = -3229.8366 KinEng = 686.9269 Temp = 318.3007
	+PotEng = -3916.7635 E_bond = 0.8337 E_angle = 0.6952
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.1328
	+E_coul = 27102.1333 E_long = -31747.5587 Press = -137.8772
	+Volume = 10996.8884
	+SHAKE stats (type/ave/delta) on step 1845000
	+ 2 0.956994 7.70533e-06
	+ 2 104.52 0.000694298
	+---------------- Step 1845000 ----- CPU = 17529.4180 (sec) ----------------
	+TotEng = -3262.0435 KinEng = 669.6394 Temp = 310.2903
	+PotEng = -3931.6829 E_bond = 0.2799 E_angle = 2.6457
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2879
	+E_coul = 27099.1729 E_long = -31747.0693 Press = -558.0121
	+Volume = 10920.4692
	+SHAKE stats (type/ave/delta) on step 1850000
	+ 2 0.957028 5.41048e-06
	+ 2 104.52 0.000667842
	+---------------- Step 1850000 ----- CPU = 17576.6685 (sec) ----------------
	+TotEng = -3331.5548 KinEng = 627.1192 Temp = 290.5877
	+PotEng = -3958.6740 E_bond = 0.2633 E_angle = 1.7053
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7115
	+E_coul = 27040.4780 E_long = -31750.8321 Press = 126.3032
	+Volume = 10879.1102
	+SHAKE stats (type/ave/delta) on step 1855000
	+ 2 0.957058 5.41911e-06
	+ 2 104.52 0.000441614
	+---------------- Step 1855000 ----- CPU = 17624.4367 (sec) ----------------
	+TotEng = -3345.9467 KinEng = 634.2141 Temp = 293.8753
	+PotEng = -3980.1608 E_bond = 0.4085 E_angle = 1.2901
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 832.6473
	+E_coul = 26936.6253 E_long = -31751.1321 Press = 1607.1853
	+Volume = 10774.3907
	+SHAKE stats (type/ave/delta) on step 1860000
	+ 2 0.956991 1.03478e-05
	+ 2 104.52 0.000775298
	+---------------- Step 1860000 ----- CPU = 17672.5186 (sec) ----------------
	+TotEng = -3330.1585 KinEng = 641.4989 Temp = 297.2508
	+PotEng = -3971.6574 E_bond = 0.3196 E_angle = 3.3270
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.4872
	+E_coul = 26956.6014 E_long = -31751.3926 Press = 1679.9321
	+Volume = 10841.5308
	+SHAKE stats (type/ave/delta) on step 1865000
	+ 2 0.957018 9.25151e-06
	+ 2 104.52 0.000518742
	+---------------- Step 1865000 ----- CPU = 17720.1826 (sec) ----------------
	+TotEng = -3241.6151 KinEng = 661.4189 Temp = 306.4811
	+PotEng = -3903.0340 E_bond = 1.0296 E_angle = 3.8453
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.9270
	+E_coul = 27149.7583 E_long = -31747.5941 Press = -908.2741
	+Volume = 11150.3296
	+SHAKE stats (type/ave/delta) on step 1870000
	+ 2 0.956989 7.52495e-06
	+ 2 104.52 0.000555657
	+---------------- Step 1870000 ----- CPU = 17769.1901 (sec) ----------------
	+TotEng = -3242.4778 KinEng = 647.6245 Temp = 300.0892
	+PotEng = -3890.1023 E_bond = 0.5498 E_angle = 0.9332
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.0074
	+E_coul = 27188.9568 E_long = -31748.5495 Press = -1181.1208
	+Volume = 11158.5981
	+SHAKE stats (type/ave/delta) on step 1875000
	+ 2 0.956981 6.26729e-06
	+ 2 104.52 0.000588086
	+---------------- Step 1875000 ----- CPU = 17818.3703 (sec) ----------------
	+TotEng = -3266.8891 KinEng = 621.2403 Temp = 287.8636
	+PotEng = -3888.1294 E_bond = 0.3027 E_angle = 1.6760
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.0695
	+E_coul = 27156.2096 E_long = -31747.3872 Press = -436.4172
	+Volume = 10922.1027
	+SHAKE stats (type/ave/delta) on step 1880000
	+ 2 0.95703 6.63971e-06
	+ 2 104.52 0.000781721
	+---------------- Step 1880000 ----- CPU = 17864.2424 (sec) ----------------
	+TotEng = -3294.0889 KinEng = 622.7963 Temp = 288.5846
	+PotEng = -3916.8852 E_bond = 0.6381 E_angle = 2.4262
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4655
	+E_coul = 27061.3962 E_long = -31745.8113 Press = 671.5885
	+Volume = 10762.0882
	+SHAKE stats (type/ave/delta) on step 1885000
	+ 2 0.95693 9.03421e-06
	+ 2 104.52 0.000907257
	+---------------- Step 1885000 ----- CPU = 17909.6522 (sec) ----------------
	+TotEng = -3307.5771 KinEng = 637.7385 Temp = 295.5083
	+PotEng = -3945.3156 E_bond = 0.5084 E_angle = 2.2438
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.8933
	+E_coul = 26996.8627 E_long = -31751.8238 Press = 1194.9314
	+Volume = 11133.1582
	+SHAKE stats (type/ave/delta) on step 1890000
	+ 2 0.957025 7.4175e-06
	+ 2 104.52 0.00066564
	+---------------- Step 1890000 ----- CPU = 17954.5091 (sec) ----------------
	+TotEng = -3240.4298 KinEng = 668.5728 Temp = 309.7960
	+PotEng = -3909.0027 E_bond = 0.5319 E_angle = 2.5619
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6674
	+E_coul = 27078.0278 E_long = -31747.7917 Press = 556.0189
	+Volume = 10921.5065
	+SHAKE stats (type/ave/delta) on step 1895000
	+ 2 0.957034 1.19466e-05
	+ 2 104.52 0.00097535
	+---------------- Step 1895000 ----- CPU = 17999.4990 (sec) ----------------
	+TotEng = -3326.6861 KinEng = 634.4384 Temp = 293.9792
	+PotEng = -3961.1245 E_bond = 0.1713 E_angle = 1.1006
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7327
	+E_coul = 27000.9857 E_long = -31749.1148 Press = 1196.0336
	+Volume = 10645.6591
	+SHAKE stats (type/ave/delta) on step 1900000
	+ 2 0.957034 1.24478e-05
	+ 2 104.52 0.000897461
	+---------------- Step 1900000 ----- CPU = 18044.6522 (sec) ----------------
	+TotEng = -3239.3010 KinEng = 697.9023 Temp = 323.3864
	+PotEng = -3937.2033 E_bond = 0.8831 E_angle = 1.0282
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.2103
	+E_coul = 27068.0642 E_long = -31749.3890 Press = 36.0125
	+Volume = 11121.9286
	+SHAKE stats (type/ave/delta) on step 1905000
	+ 2 0.956975 4.52973e-06
	+ 2 104.52 0.000389187
	+---------------- Step 1905000 ----- CPU = 18091.5741 (sec) ----------------
	+TotEng = -3260.6272 KinEng = 674.5097 Temp = 312.5470
	+PotEng = -3935.1369 E_bond = 2.1539 E_angle = 1.0671
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4018
	+E_coul = 27078.9640 E_long = -31750.7236 Press = 216.9086
	+Volume = 10998.6536
	+SHAKE stats (type/ave/delta) on step 1910000
	+ 2 0.957026 9.9742e-06
	+ 2 104.52 0.000586233
	+---------------- Step 1910000 ----- CPU = 18138.8520 (sec) ----------------
	+TotEng = -3417.3651 KinEng = 601.9276 Temp = 278.9147
	+PotEng = -4019.2927 E_bond = 0.2698 E_angle = 2.9197
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5909
	+E_coul = 26952.8723 E_long = -31750.9453 Press = 295.6613
	+Volume = 10689.8262
	+SHAKE stats (type/ave/delta) on step 1915000
	+ 2 0.956985 5.37883e-06
	+ 2 104.52 0.000549334
	+---------------- Step 1915000 ----- CPU = 18185.5878 (sec) ----------------
	+TotEng = -3254.3251 KinEng = 672.4284 Temp = 311.5826
	+PotEng = -3926.7536 E_bond = 0.2940 E_angle = 0.4070
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0404
	+E_coul = 27083.6649 E_long = -31752.1599 Press = 401.4894
	+Volume = 10879.3753
	+SHAKE stats (type/ave/delta) on step 1920000
	+ 2 0.957025 1.61898e-05
	+ 2 104.52 0.00110062
	+---------------- Step 1920000 ----- CPU = 18232.4116 (sec) ----------------
	+TotEng = -3341.1011 KinEng = 625.9902 Temp = 290.0645
	+PotEng = -3967.0913 E_bond = 0.3944 E_angle = 2.1670
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.9077
	+E_coul = 27041.1878 E_long = -31747.7481 Press = -763.8650
	+Volume = 11170.6723
	+SHAKE stats (type/ave/delta) on step 1925000
	+ 2 0.956914 5.28371e-06
	+ 2 104.52 0.000391139
	+---------------- Step 1925000 ----- CPU = 18279.4666 (sec) ----------------
	+TotEng = -3285.5718 KinEng = 635.3428 Temp = 294.3983
	+PotEng = -3920.9146 E_bond = 0.1209 E_angle = 2.2458
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1898
	+E_coul = 27111.7529 E_long = -31751.2239 Press = -109.0280
	+Volume = 10924.7078
	+SHAKE stats (type/ave/delta) on step 1930000
	+ 2 0.957014 4.53313e-06
	+ 2 104.52 0.000479246
	+---------------- Step 1930000 ----- CPU = 18328.1103 (sec) ----------------
	+TotEng = -3296.8799 KinEng = 643.7853 Temp = 298.3102
	+PotEng = -3940.6652 E_bond = 0.7956 E_angle = 0.7532
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8859
	+E_coul = 27047.1291 E_long = -31751.2291 Press = 857.0773
	+Volume = 10560.4265
	+SHAKE stats (type/ave/delta) on step 1935000
	+ 2 0.957041 1.18176e-05
	+ 2 104.52 0.00159301
	+---------------- Step 1935000 ----- CPU = 18376.2626 (sec) ----------------
	+TotEng = -3230.7787 KinEng = 661.3625 Temp = 306.4550
	+PotEng = -3892.1413 E_bond = 0.2265 E_angle = 2.3255
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9690
	+E_coul = 27142.6969 E_long = -31750.3591 Press = -255.5311
	+Volume = 10940.8308
	+SHAKE stats (type/ave/delta) on step 1940000
	+ 2 0.957048 6.72563e-06
	+ 2 104.52 0.000565267
	+---------------- Step 1940000 ----- CPU = 18424.3004 (sec) ----------------
	+TotEng = -3321.0468 KinEng = 617.2479 Temp = 286.0137
	+PotEng = -3938.2948 E_bond = 0.0801 E_angle = 1.7500
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5590
	+E_coul = 27062.3778 E_long = -31747.0617 Press = 340.2120
	+Volume = 10860.1442
	+SHAKE stats (type/ave/delta) on step 1945000
	+ 2 0.956916 5.36824e-06
	+ 2 104.52 0.000429312
	+---------------- Step 1945000 ----- CPU = 18471.8353 (sec) ----------------
	+TotEng = -3289.9765 KinEng = 646.4698 Temp = 299.5542
	+PotEng = -3936.4463 E_bond = 0.3661 E_angle = 2.1288
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5327
	+E_coul = 27046.9168 E_long = -31749.3908 Press = 985.1292
	+Volume = 10801.3677
	+SHAKE stats (type/ave/delta) on step 1950000
	+ 2 0.957012 9.27986e-06
	+ 2 104.52 0.00100077
	+---------------- Step 1950000 ----- CPU = 18518.5888 (sec) ----------------
	+TotEng = -3312.6330 KinEng = 647.5653 Temp = 300.0618
	+PotEng = -3960.1982 E_bond = 1.0316 E_angle = 3.8407
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0986
	+E_coul = 27025.7606 E_long = -31746.9297 Press = 214.5777
	+Volume = 10866.3955
	+SHAKE stats (type/ave/delta) on step 1955000
	+ 2 0.957019 5.03313e-06
	+ 2 104.52 0.000444461
	+---------------- Step 1955000 ----- CPU = 18566.6427 (sec) ----------------
	+TotEng = -3299.6177 KinEng = 635.9300 Temp = 294.6703
	+PotEng = -3935.5476 E_bond = 0.3444 E_angle = 2.8173
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.3588
	+E_coul = 27115.9241 E_long = -31749.9923 Press = -719.9741
	+Volume = 10891.1775
	+SHAKE stats (type/ave/delta) on step 1960000
	+ 2 0.956975 6.86254e-06
	+ 2 104.52 0.000709852
	+---------------- Step 1960000 ----- CPU = 18615.3196 (sec) ----------------
	+TotEng = -3264.4478 KinEng = 649.5471 Temp = 300.9801
	+PotEng = -3913.9949 E_bond = 0.2355 E_angle = 2.2671
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8609
	+E_coul = 27085.8350 E_long = -31751.1933 Press = 613.8153
	+Volume = 10773.5984
	+SHAKE stats (type/ave/delta) on step 1965000
	+ 2 0.957 7.48116e-06
	+ 2 104.52 0.000459164
	+---------------- Step 1965000 ----- CPU = 18663.4934 (sec) ----------------
	+TotEng = -3322.9824 KinEng = 652.2888 Temp = 302.2505
	+PotEng = -3975.2712 E_bond = 0.3637 E_angle = 0.6665
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2514
	+E_coul = 27005.6733 E_long = -31748.2262 Press = -153.9879
	+Volume = 11231.0012
	+SHAKE stats (type/ave/delta) on step 1970000
	+ 2 0.957044 5.35292e-06
	+ 2 104.52 0.000422773
	+---------------- Step 1970000 ----- CPU = 18711.6174 (sec) ----------------
	+TotEng = -3317.1446 KinEng = 658.9019 Temp = 305.3148
	+PotEng = -3976.0465 E_bond = 0.4373 E_angle = 1.6908
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5361
	+E_coul = 26989.7209 E_long = -31747.4315 Press = 625.1350
	+Volume = 10975.2324
	+SHAKE stats (type/ave/delta) on step 1975000
	+ 2 0.956979 1.66328e-05
	+ 2 104.52 0.00145478
	+---------------- Step 1975000 ----- CPU = 18759.4249 (sec) ----------------
	+TotEng = -3290.4545 KinEng = 675.5816 Temp = 313.0437
	+PotEng = -3966.0360 E_bond = 0.3040 E_angle = 0.2237
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7670
	+E_coul = 27099.8929 E_long = -31750.2236 Press = -990.2472
	+Volume = 10785.3905
	+SHAKE stats (type/ave/delta) on step 1980000
	+ 2 0.957032 6.77974e-06
	+ 2 104.52 0.000521541
	+---------------- Step 1980000 ----- CPU = 18808.1025 (sec) ----------------
	+TotEng = -3292.0177 KinEng = 636.1412 Temp = 294.7682
	+PotEng = -3928.1589 E_bond = 0.7041 E_angle = 0.3963
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4336
	+E_coul = 27071.9242 E_long = -31749.6171 Press = 691.7816
	+Volume = 10899.3617
	+SHAKE stats (type/ave/delta) on step 1985000
	+ 2 0.956958 1.04752e-05
	+ 2 104.52 0.00072358
	+---------------- Step 1985000 ----- CPU = 18855.4614 (sec) ----------------
	+TotEng = -3348.1639 KinEng = 614.1750 Temp = 284.5898
	+PotEng = -3962.3389 E_bond = 0.4882 E_angle = 1.8857
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.1505
	+E_coul = 27082.9387 E_long = -31751.8020 Press = -843.4925
	+Volume = 10918.6511
	+SHAKE stats (type/ave/delta) on step 1990000
	+ 2 0.957032 8.47668e-06
	+ 2 104.52 0.000598888
	+---------------- Step 1990000 ----- CPU = 18902.8836 (sec) ----------------
	+TotEng = -3281.2545 KinEng = 612.1552 Temp = 283.6539
	+PotEng = -3893.4097 E_bond = 0.7230 E_angle = 2.8343
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.0068
	+E_coul = 27148.2189 E_long = -31750.1927 Press = -268.0338
	+Volume = 10956.8471
	+SHAKE stats (type/ave/delta) on step 1995000
	+ 2 0.956948 5.42179e-06
	+ 2 104.52 0.000437835
	+---------------- Step 1995000 ----- CPU = 18950.2487 (sec) ----------------
	+TotEng = -3299.6200 KinEng = 638.2410 Temp = 295.7412
	+PotEng = -3937.8611 E_bond = 1.4707 E_angle = 2.9914
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7229
	+E_coul = 27061.7749 E_long = -31746.8210 Press = -73.2093
	+Volume = 11009.5016
	+SHAKE stats (type/ave/delta) on step 2000000
	+ 2 0.95699 1.51915e-05
	+ 2 104.52 0.00126332
	+---------------- Step 2000000 ----- CPU = 18999.3153 (sec) ----------------
	+TotEng = -3312.1855 KinEng = 659.8600 Temp = 305.7588
	+PotEng = -3972.0455 E_bond = 0.5054 E_angle = 0.4477
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4284
	+E_coul = 27005.6492 E_long = -31750.0762 Press = 198.8465
	+Volume = 10960.6708
	+SHAKE stats (type/ave/delta) on step 2005000
	+ 2 0.956972 4.81901e-06
	+ 2 104.52 0.00044785
	+---------------- Step 2005000 ----- CPU = 19045.5510 (sec) ----------------
	+TotEng = -3315.4310 KinEng = 662.3425 Temp = 306.9091
	+PotEng = -3977.7735 E_bond = 0.4126 E_angle = 2.6680
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1100
	+E_coul = 26997.3730 E_long = -31749.3371 Press = 354.9497
	+Volume = 10969.8433
	+SHAKE stats (type/ave/delta) on step 2010000
	+ 2 0.957005 4.98282e-06
	+ 2 104.52 0.00045669
	+---------------- Step 2010000 ----- CPU = 19090.8825 (sec) ----------------
	+TotEng = -3223.9319 KinEng = 650.9050 Temp = 301.6093
	+PotEng = -3874.8369 E_bond = 1.3548 E_angle = 3.5441
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.6165
	+E_coul = 27180.9099 E_long = -31749.2621 Press = -401.9366
	+Volume = 11036.8142
	+SHAKE stats (type/ave/delta) on step 2015000
	+ 2 0.957013 5.52199e-06
	+ 2 104.52 0.000483286
	+---------------- Step 2015000 ----- CPU = 19134.9135 (sec) ----------------
	+TotEng = -3265.6689 KinEng = 640.3774 Temp = 296.7311
	+PotEng = -3906.0463 E_bond = 0.7239 E_angle = 3.5761
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4203
	+E_coul = 27084.3129 E_long = -31747.0796 Press = 459.1591
	+Volume = 10821.0179
	+SHAKE stats (type/ave/delta) on step 2020000
	+ 2 0.956982 5.6307e-06
	+ 2 104.52 0.000455085
	+---------------- Step 2020000 ----- CPU = 19180.0909 (sec) ----------------
	+TotEng = -3254.3339 KinEng = 670.0197 Temp = 310.4665
	+PotEng = -3924.3536 E_bond = 0.2799 E_angle = 3.0853
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.7483
	+E_coul = 27052.6744 E_long = -31752.1416 Press = 596.5823
	+Volume = 11100.4221
	+SHAKE stats (type/ave/delta) on step 2025000
	+ 2 0.956944 5.46685e-06
	+ 2 104.52 0.000457487
	+---------------- Step 2025000 ----- CPU = 19224.2382 (sec) ----------------
	+TotEng = -3306.3358 KinEng = 651.3049 Temp = 301.7946
	+PotEng = -3957.6407 E_bond = 0.5319 E_angle = 1.4870
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.5396
	+E_coul = 27100.8937 E_long = -31750.0929 Press = -1295.1560
	+Volume = 11012.2204
	+SHAKE stats (type/ave/delta) on step 2030000
	+ 2 0.957021 5.79639e-06
	+ 2 104.52 0.000519847
	+---------------- Step 2030000 ----- CPU = 19272.0985 (sec) ----------------
	+TotEng = -3356.0994 KinEng = 646.3956 Temp = 299.5198
	+PotEng = -4002.4950 E_bond = 0.6198 E_angle = 3.1997
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.3969
	+E_coul = 26918.3310 E_long = -31751.0423 Press = 1074.4721
	+Volume = 10896.7360
	+SHAKE stats (type/ave/delta) on step 2035000
	+ 2 0.956997 8.0871e-06
	+ 2 104.52 0.000486011
	+---------------- Step 2035000 ----- CPU = 19319.4700 (sec) ----------------
	+TotEng = -3283.6930 KinEng = 664.9383 Temp = 308.1119
	+PotEng = -3948.6313 E_bond = 0.1648 E_angle = 1.0473
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.9646
	+E_coul = 27102.8448 E_long = -31747.6527 Press = -860.3359
	+Volume = 10993.8365
	+SHAKE stats (type/ave/delta) on step 2040000
	+ 2 0.957004 5.48734e-06
	+ 2 104.52 0.000402634
	+---------------- Step 2040000 ----- CPU = 19367.8374 (sec) ----------------
	+TotEng = -3270.5053 KinEng = 644.8358 Temp = 298.7970
	+PotEng = -3915.3411 E_bond = 0.3213 E_angle = 2.9415
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.2402
	+E_coul = 27061.7328 E_long = -31748.5768 Press = 807.5451
	+Volume = 10975.5424
	+SHAKE stats (type/ave/delta) on step 2045000
	+ 2 0.957024 4.78206e-06
	+ 2 104.52 0.000402019
	+---------------- Step 2045000 ----- CPU = 19416.3951 (sec) ----------------
	+TotEng = -3362.7658 KinEng = 618.4778 Temp = 286.5835
	+PotEng = -3981.2436 E_bond = 0.6234 E_angle = 3.8269
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.9462
	+E_coul = 26981.4893 E_long = -31750.1294 Press = 684.2781
	+Volume = 10750.6229
	+SHAKE stats (type/ave/delta) on step 2050000
	+ 2 0.95702 7.24026e-06
	+ 2 104.52 0.00049241
	+---------------- Step 2050000 ----- CPU = 19464.4113 (sec) ----------------
	+TotEng = -3219.2016 KinEng = 657.4429 Temp = 304.6388
	+PotEng = -3876.6445 E_bond = 0.4701 E_angle = 2.6808
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.0792
	+E_coul = 27149.3526 E_long = -31749.2271 Press = 37.6203
	+Volume = 11113.1529
	+SHAKE stats (type/ave/delta) on step 2055000
	+ 2 0.956991 1.27803e-05
	+ 2 104.52 0.00104778
	+---------------- Step 2055000 ----- CPU = 19512.8296 (sec) ----------------
	+TotEng = -3277.5021 KinEng = 663.2581 Temp = 307.3333
	+PotEng = -3940.7602 E_bond = 0.5958 E_angle = 4.1604
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3036
	+E_coul = 27052.2441 E_long = -31748.0641 Press = 250.4280
	+Volume = 10955.4795
	+SHAKE stats (type/ave/delta) on step 2060000
	+ 2 0.956963 4.65807e-06
	+ 2 104.52 0.000448995
	+---------------- Step 2060000 ----- CPU = 19562.2920 (sec) ----------------
	+TotEng = -3313.8060 KinEng = 646.6873 Temp = 299.6549
	+PotEng = -3960.4933 E_bond = 3.2691 E_angle = 0.9772
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.4779
	+E_coul = 27103.1237 E_long = -31750.3413 Press = -994.2523
	+Volume = 10811.2935
	+SHAKE stats (type/ave/delta) on step 2065000
	+ 2 0.957076 7.45035e-06
	+ 2 104.52 0.00063027
	+---------------- Step 2065000 ----- CPU = 19612.3537 (sec) ----------------
	+TotEng = -3185.9372 KinEng = 679.3030 Temp = 314.7681
	+PotEng = -3865.2403 E_bond = 3.6925 E_angle = 3.9376
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.2010
	+E_coul = 27096.1164 E_long = -31748.1879 Press = 1080.7288
	+Volume = 11129.7454
	+SHAKE stats (type/ave/delta) on step 2070000
	+ 2 0.957072 5.00024e-06
	+ 2 104.52 0.000470071
	+---------------- Step 2070000 ----- CPU = 19660.9268 (sec) ----------------
	+TotEng = -3274.1188 KinEng = 635.2706 Temp = 294.3648
	+PotEng = -3909.3894 E_bond = 0.4512 E_angle = 4.1819
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.5995
	+E_coul = 27127.2629 E_long = -31748.8849 Press = -721.7157
	+Volume = 11163.5757
	+SHAKE stats (type/ave/delta) on step 2075000
	+ 2 0.957014 5.00103e-06
	+ 2 104.52 0.000455071
	+---------------- Step 2075000 ----- CPU = 19709.1179 (sec) ----------------
	+TotEng = -3300.3574 KinEng = 631.1050 Temp = 292.4346
	+PotEng = -3931.4624 E_bond = 1.4156 E_angle = 4.1653
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2420
	+E_coul = 27062.2815 E_long = -31749.5668 Press = -226.4093
	+Volume = 11153.7046
	+SHAKE stats (type/ave/delta) on step 2080000
	+ 2 0.956938 5.94824e-06
	+ 2 104.52 0.000577176
	+---------------- Step 2080000 ----- CPU = 19757.5786 (sec) ----------------
	+TotEng = -3308.9900 KinEng = 640.6522 Temp = 296.8585
	+PotEng = -3949.6422 E_bond = 1.2110 E_angle = 3.1604
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.5492
	+E_coul = 27097.0168 E_long = -31749.5797 Press = -1027.0672
	+Volume = 10861.9059
	+SHAKE stats (type/ave/delta) on step 2085000
	+ 2 0.957039 5.93167e-06
	+ 2 104.52 0.00059296
	+---------------- Step 2085000 ----- CPU = 19805.8262 (sec) ----------------
	+TotEng = -3315.3717 KinEng = 600.4642 Temp = 278.2366
	+PotEng = -3915.8358 E_bond = 0.8680 E_angle = 3.4417
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5701
	+E_coul = 27086.2704 E_long = -31746.9861 Press = -99.7561
	+Volume = 11102.6770
	+SHAKE stats (type/ave/delta) on step 2090000
	+ 2 0.957015 1.1761e-05
	+ 2 104.52 0.000904365
	+---------------- Step 2090000 ----- CPU = 19853.9295 (sec) ----------------
	+TotEng = -3310.4299 KinEng = 653.1801 Temp = 302.6635
	+PotEng = -3963.6100 E_bond = 4.1008 E_angle = 1.3293
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 832.6969
	+E_coul = 26948.5487 E_long = -31750.2857 Press = 1014.4048
	+Volume = 10951.4377
	+SHAKE stats (type/ave/delta) on step 2095000
	+ 2 0.957025 8.92623e-06
	+ 2 104.52 0.000763324
	+---------------- Step 2095000 ----- CPU = 19902.0316 (sec) ----------------
	+TotEng = -3250.0565 KinEng = 646.6673 Temp = 299.6457
	+PotEng = -3896.7238 E_bond = 1.5581 E_angle = 1.3354
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.4046
	+E_coul = 27118.9509 E_long = -31750.9728 Press = 298.6112
	+Volume = 10764.4254
	+SHAKE stats (type/ave/delta) on step 2100000
	+ 2 0.956968 5.57451e-06
	+ 2 104.52 0.000507274
	+---------------- Step 2100000 ----- CPU = 19951.1947 (sec) ----------------
	+TotEng = -3355.0570 KinEng = 640.7288 Temp = 296.8940
	+PotEng = -3995.7858 E_bond = 0.7320 E_angle = 2.1050
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2359
	+E_coul = 26980.6622 E_long = -31752.5210 Press = 479.2453
	+Volume = 10787.3774
	+SHAKE stats (type/ave/delta) on step 2105000
	+ 2 0.956992 7.19246e-06
	+ 2 104.52 0.000639865
	+---------------- Step 2105000 ----- CPU = 20000.3256 (sec) ----------------
	+TotEng = -3249.3159 KinEng = 662.1177 Temp = 306.8049
	+PotEng = -3911.4336 E_bond = 0.6346 E_angle = 2.1401
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8892
	+E_coul = 27151.8938 E_long = -31749.9913 Press = -677.0694
	+Volume = 10871.4889
	+SHAKE stats (type/ave/delta) on step 2110000
	+ 2 0.956979 8.04325e-06
	+ 2 104.52 0.000485947
	+---------------- Step 2110000 ----- CPU = 20049.7255 (sec) ----------------
	+TotEng = -3238.7346 KinEng = 677.8803 Temp = 314.1088
	+PotEng = -3916.6149 E_bond = 0.9286 E_angle = 2.5507
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8307
	+E_coul = 27111.8039 E_long = -31750.7288 Press = -167.7388
	+Volume = 10927.1757
	+SHAKE stats (type/ave/delta) on step 2115000
	+ 2 0.957023 6.74505e-06
	+ 2 104.52 0.000397278
	+---------------- Step 2115000 ----- CPU = 20098.2398 (sec) ----------------
	+TotEng = -3296.6729 KinEng = 611.4535 Temp = 283.3287
	+PotEng = -3908.1265 E_bond = 0.6814 E_angle = 4.4918
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.9944
	+E_coul = 27051.1398 E_long = -31747.4339 Press = 222.1425
	+Volume = 11497.5618
	+SHAKE stats (type/ave/delta) on step 2120000
	+ 2 0.956992 6.48721e-06
	+ 2 104.52 0.000470883
	+---------------- Step 2120000 ----- CPU = 20146.1253 (sec) ----------------
	+TotEng = -3265.2454 KinEng = 657.6453 Temp = 304.7325
	+PotEng = -3922.8907 E_bond = 0.0402 E_angle = 3.8920
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2004
	+E_coul = 27107.3416 E_long = -31749.3649 Press = -401.5862
	+Volume = 10955.8349
	+SHAKE stats (type/ave/delta) on step 2125000
	+ 2 0.957007 9.83156e-06
	+ 2 104.52 0.00103234
	+---------------- Step 2125000 ----- CPU = 20194.7640 (sec) ----------------
	+TotEng = -3319.4131 KinEng = 629.6700 Temp = 291.7696
	+PotEng = -3949.0831 E_bond = 1.2264 E_angle = 1.6573
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.6328
	+E_coul = 27127.9330 E_long = -31751.5325 Press = -1816.1260
	+Volume = 11160.3537
	+SHAKE stats (type/ave/delta) on step 2130000
	+ 2 0.956985 5.68507e-06
	+ 2 104.52 0.000485991
	+---------------- Step 2130000 ----- CPU = 20240.1562 (sec) ----------------
	+TotEng = -3303.8522 KinEng = 640.6518 Temp = 296.8583
	+PotEng = -3944.5040 E_bond = 0.0747 E_angle = 3.5374
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7067
	+E_coul = 27116.0473 E_long = -31749.8701 Press = -1289.5416
	+Volume = 11143.5823
	+SHAKE stats (type/ave/delta) on step 2135000
	+ 2 0.957003 4.59442e-06
	+ 2 104.52 0.000446306
	+---------------- Step 2135000 ----- CPU = 20285.5667 (sec) ----------------
	+TotEng = -3235.7460 KinEng = 668.2646 Temp = 309.6532
	+PotEng = -3904.0106 E_bond = 0.8714 E_angle = 1.2754
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7384
	+E_coul = 27104.4313 E_long = -31743.3271 Press = -335.7353
	+Volume = 11363.4134
	+SHAKE stats (type/ave/delta) on step 2140000
	+ 2 0.956979 7.48563e-06
	+ 2 104.52 0.00054707
	+---------------- Step 2140000 ----- CPU = 20331.1693 (sec) ----------------
	+TotEng = -3329.8839 KinEng = 633.5215 Temp = 293.5543
	+PotEng = -3963.4053 E_bond = 1.0639 E_angle = 0.4948
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7491
	+E_coul = 27079.7973 E_long = -31750.5104 Press = -707.6386
	+Volume = 10995.5117
	+SHAKE stats (type/ave/delta) on step 2145000
	+ 2 0.956986 1.47621e-05
	+ 2 104.52 0.00108846
	+---------------- Step 2145000 ----- CPU = 20376.0280 (sec) ----------------
	+TotEng = -3318.1541 KinEng = 647.7454 Temp = 300.1452
	+PotEng = -3965.8994 E_bond = 0.3313 E_angle = 0.5889
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.8010
	+E_coul = 27085.7609 E_long = -31752.3816 Press = -1143.6831
	+Volume = 11029.0016
	+SHAKE stats (type/ave/delta) on step 2150000
	+ 2 0.957022 4.49796e-06
	+ 2 104.52 0.000428102
	+---------------- Step 2150000 ----- CPU = 20422.0677 (sec) ----------------
	+TotEng = -3264.7506 KinEng = 645.7141 Temp = 299.2040
	+PotEng = -3910.4647 E_bond = 0.9422 E_angle = 1.4230
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1591
	+E_coul = 27134.8416 E_long = -31749.8306 Press = 72.5162
	+Volume = 10733.1026
	+SHAKE stats (type/ave/delta) on step 2155000
	+ 2 0.956972 5.53598e-06
	+ 2 104.52 0.000426622
	+---------------- Step 2155000 ----- CPU = 20472.1847 (sec) ----------------
	+TotEng = -3310.4657 KinEng = 642.1353 Temp = 297.5457
	+PotEng = -3952.6011 E_bond = 1.2302 E_angle = 1.4593
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7038
	+E_coul = 26994.0551 E_long = -31747.0495 Press = 1094.7665
	+Volume = 10857.5946
	+SHAKE stats (type/ave/delta) on step 2160000
	+ 2 0.957041 7.77914e-06
	+ 2 104.52 0.00065923
	+---------------- Step 2160000 ----- CPU = 20520.7816 (sec) ----------------
	+TotEng = -3198.9490 KinEng = 682.8693 Temp = 316.4206
	+PotEng = -3881.8183 E_bond = 1.0867 E_angle = 1.8478
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6718
	+E_coul = 27140.8613 E_long = -31749.2859 Press = 660.2839
	+Volume = 10868.3346
	+SHAKE stats (type/ave/delta) on step 2165000
	+ 2 0.956998 5.06907e-06
	+ 2 104.52 0.000530322
	+---------------- Step 2165000 ----- CPU = 20568.7310 (sec) ----------------
	+TotEng = -3232.5697 KinEng = 698.2520 Temp = 323.5484
	+PotEng = -3930.8217 E_bond = 1.2444 E_angle = 0.2792
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3217
	+E_coul = 27090.8802 E_long = -31752.5472 Press = -92.0292
	+Volume = 10875.7368
	+SHAKE stats (type/ave/delta) on step 2170000
	+ 2 0.956968 5.59794e-06
	+ 2 104.52 0.000561625
	+---------------- Step 2170000 ----- CPU = 20617.6970 (sec) ----------------
	+TotEng = -3350.1431 KinEng = 603.8812 Temp = 279.8199
	+PotEng = -3954.0243 E_bond = 0.8691 E_angle = 1.3099
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9612
	+E_coul = 27038.0753 E_long = -31747.2398 Press = 358.1933
	+Volume = 10825.8693
	+SHAKE stats (type/ave/delta) on step 2175000
	+ 2 0.95696 9.042e-06
	+ 2 104.52 0.000555236
	+---------------- Step 2175000 ----- CPU = 20665.8951 (sec) ----------------
	+TotEng = -3277.8672 KinEng = 677.1844 Temp = 313.7864
	+PotEng = -3955.0515 E_bond = 0.8752 E_angle = 1.1412
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.8477
	+E_coul = 27013.5380 E_long = -31748.4536 Press = 1204.4454
	+Volume = 10541.6384
	+SHAKE stats (type/ave/delta) on step 2180000
	+ 2 0.95701 4.82091e-06
	+ 2 104.52 0.000448561
	+---------------- Step 2180000 ----- CPU = 20714.3023 (sec) ----------------
	+TotEng = -3241.8128 KinEng = 677.0518 Temp = 313.7249
	+PotEng = -3918.8646 E_bond = 0.0674 E_angle = 2.1524
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9236
	+E_coul = 27093.7541 E_long = -31749.7622 Press = 16.0341
	+Volume = 11119.1692
	+SHAKE stats (type/ave/delta) on step 2185000
	+ 2 0.957007 5.17087e-06
	+ 2 104.52 0.00043996
	+---------------- Step 2185000 ----- CPU = 20761.5276 (sec) ----------------
	+TotEng = -3245.9791 KinEng = 658.4399 Temp = 305.1008
	+PotEng = -3904.4190 E_bond = 0.4374 E_angle = 0.7015
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1544
	+E_coul = 27129.3150 E_long = -31751.0273 Press = -402.9106
	+Volume = 11093.8371
	+SHAKE stats (type/ave/delta) on step 2190000
	+ 2 0.957025 7.75078e-06
	+ 2 104.52 0.000487734
	+---------------- Step 2190000 ----- CPU = 20810.9083 (sec) ----------------
	+TotEng = -3290.9850 KinEng = 656.5267 Temp = 304.2142
	+PotEng = -3947.5118 E_bond = 1.7530 E_angle = 1.7738
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5024
	+E_coul = 27068.5072 E_long = -31753.0482 Press = -405.6302
	+Volume = 10919.3948
	+SHAKE stats (type/ave/delta) on step 2195000
	+ 2 0.957021 9.02522e-06
	+ 2 104.52 0.000665054
	+---------------- Step 2195000 ----- CPU = 20859.2506 (sec) ----------------
	+TotEng = -3270.8817 KinEng = 635.0591 Temp = 294.2668
	+PotEng = -3905.9408 E_bond = 1.0870 E_angle = 2.2334
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1360
	+E_coul = 27107.8009 E_long = -31749.1981 Press = -45.5620
	+Volume = 11202.5170
	+SHAKE stats (type/ave/delta) on step 2200000
	+ 2 0.956949 6.50246e-06
	+ 2 104.52 0.000460879
	+---------------- Step 2200000 ----- CPU = 20907.6819 (sec) ----------------
	+TotEng = -3299.6870 KinEng = 617.3288 Temp = 286.0511
	+PotEng = -3917.0159 E_bond = 0.2932 E_angle = 2.5559
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4639
	+E_coul = 27081.1548 E_long = -31749.4837 Press = 424.7526
	+Volume = 10700.9069
	+SHAKE stats (type/ave/delta) on step 2205000
	+ 2 0.957061 5.72889e-06
	+ 2 104.52 0.000501597
	+---------------- Step 2205000 ----- CPU = 20956.7849 (sec) ----------------
	+TotEng = -3289.2995 KinEng = 658.1421 Temp = 304.9628
	+PotEng = -3947.4417 E_bond = 0.2943 E_angle = 2.4510
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.7337
	+E_coul = 27052.2951 E_long = -31749.2158 Press = -246.1784
	+Volume = 11034.5484
	+SHAKE stats (type/ave/delta) on step 2210000
	+ 2 0.956956 7.61713e-06
	+ 2 104.52 0.000878668
	+---------------- Step 2210000 ----- CPU = 21005.0838 (sec) ----------------
	+TotEng = -3276.8062 KinEng = 654.4797 Temp = 303.2657
	+PotEng = -3931.2859 E_bond = 1.1229 E_angle = 2.8478
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7642
	+E_coul = 27077.0708 E_long = -31747.0916 Press = -325.2708
	+Volume = 11125.6999
	+SHAKE stats (type/ave/delta) on step 2215000
	+ 2 0.956996 6.14484e-06
	+ 2 104.52 0.000417666
	+---------------- Step 2215000 ----- CPU = 21053.2023 (sec) ----------------
	+TotEng = -3246.8440 KinEng = 671.9424 Temp = 311.3574
	+PotEng = -3918.7865 E_bond = 0.3569 E_angle = 1.5332
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.6362
	+E_coul = 27029.5243 E_long = -31746.8371 Press = 1308.2379
	+Volume = 10879.5598
	+SHAKE stats (type/ave/delta) on step 2220000
	+ 2 0.956977 4.24535e-06
	+ 2 104.52 0.00032791
	+---------------- Step 2220000 ----- CPU = 21102.4143 (sec) ----------------
	+TotEng = -3330.8337 KinEng = 639.4614 Temp = 296.3067
	+PotEng = -3970.2952 E_bond = 1.0811 E_angle = 2.8836
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3041
	+E_coul = 27040.9828 E_long = -31751.5468 Press = -385.8755
	+Volume = 11017.7383
	+SHAKE stats (type/ave/delta) on step 2225000
	+ 2 0.956986 4.92448e-06
	+ 2 104.52 0.000435074
	+---------------- Step 2225000 ----- CPU = 21151.7364 (sec) ----------------
	+TotEng = -3343.8604 KinEng = 648.9081 Temp = 300.6840
	+PotEng = -3992.7685 E_bond = 0.5479 E_angle = 1.8196
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8646
	+E_coul = 27059.0013 E_long = -31749.0019 Press = -1021.2603
	+Volume = 10829.6627
	+SHAKE stats (type/ave/delta) on step 2230000
	+ 2 0.957008 1.31506e-05
	+ 2 104.52 0.000709872
	+---------------- Step 2230000 ----- CPU = 21200.8888 (sec) ----------------
	+TotEng = -3255.0702 KinEng = 690.3929 Temp = 319.9068
	+PotEng = -3945.4631 E_bond = 0.3874 E_angle = 0.6201
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7614
	+E_coul = 27086.9870 E_long = -31752.2190 Press = -413.1927
	+Volume = 11074.3463
	+SHAKE stats (type/ave/delta) on step 2235000
	+ 2 0.957072 1.29491e-05
	+ 2 104.52 0.000884765
	+---------------- Step 2235000 ----- CPU = 21249.0871 (sec) ----------------
	+TotEng = -3261.9746 KinEng = 687.9286 Temp = 318.7649
	+PotEng = -3949.9031 E_bond = 0.4085 E_angle = 2.6425
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4348
	+E_coul = 27029.0583 E_long = -31746.4472 Press = 481.2959
	+Volume = 10877.7146
	+SHAKE stats (type/ave/delta) on step 2240000
	+ 2 0.957029 7.25499e-06
	+ 2 104.52 0.000604548
	+---------------- Step 2240000 ----- CPU = 21298.0616 (sec) ----------------
	+TotEng = -3270.6216 KinEng = 633.6692 Temp = 293.6228
	+PotEng = -3904.2908 E_bond = 0.9059 E_angle = 3.1780
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0809
	+E_coul = 27083.2663 E_long = -31747.7220 Press = 799.9147
	+Volume = 10844.8051
	+SHAKE stats (type/ave/delta) on step 2245000
	+ 2 0.957025 1.06029e-05
	+ 2 104.52 0.00113009
	+---------------- Step 2245000 ----- CPU = 21346.4447 (sec) ----------------
	+TotEng = -3249.7690 KinEng = 665.2636 Temp = 308.2626
	+PotEng = -3915.0326 E_bond = 0.4809 E_angle = 1.3486
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3449
	+E_coul = 27060.9404 E_long = -31748.1474 Press = 611.7114
	+Volume = 11047.0175
	+SHAKE stats (type/ave/delta) on step 2250000
	+ 2 0.957049 6.54436e-06
	+ 2 104.52 0.000501138
	+---------------- Step 2250000 ----- CPU = 21395.7594 (sec) ----------------
	+TotEng = -3283.6262 KinEng = 654.0990 Temp = 303.0893
	+PotEng = -3937.7252 E_bond = 0.2009 E_angle = 3.5014
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4653
	+E_coul = 27072.1381 E_long = -31749.0309 Press = 575.1226
	+Volume = 10530.9106
	+SHAKE stats (type/ave/delta) on step 2255000
	+ 2 0.957024 1.76029e-05
	+ 2 104.52 0.00119322
	+---------------- Step 2255000 ----- CPU = 21442.5519 (sec) ----------------
	+TotEng = -3261.7187 KinEng = 662.3022 Temp = 306.8904
	+PotEng = -3924.0209 E_bond = 1.1273 E_angle = 2.7053
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3431
	+E_coul = 27079.2625 E_long = -31752.4591 Press = 15.0344
	+Volume = 10989.0512
	+SHAKE stats (type/ave/delta) on step 2260000
	+ 2 0.957034 7.99974e-06
	+ 2 104.52 0.000816583
	+---------------- Step 2260000 ----- CPU = 21488.3141 (sec) ----------------
	+TotEng = -3308.6191 KinEng = 644.9198 Temp = 298.8360
	+PotEng = -3953.5389 E_bond = 0.6704 E_angle = 1.6415
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9923
	+E_coul = 27060.6885 E_long = -31749.5317 Press = -498.1059
	+Volume = 11229.4396
	+SHAKE stats (type/ave/delta) on step 2265000
	+ 2 0.956973 9.34484e-06
	+ 2 104.52 0.000890248
	+---------------- Step 2265000 ----- CPU = 21533.1687 (sec) ----------------
	+TotEng = -3310.9961 KinEng = 622.2906 Temp = 288.3503
	+PotEng = -3933.2867 E_bond = 0.8036 E_angle = 3.1817
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.9034
	+E_coul = 27126.9563 E_long = -31752.1317 Press = -960.6389
	+Volume = 10962.8942
	+SHAKE stats (type/ave/delta) on step 2270000
	+ 2 0.95703 9.05621e-06
	+ 2 104.52 0.000662743
	+---------------- Step 2270000 ----- CPU = 21578.2034 (sec) ----------------
	+TotEng = -3330.1531 KinEng = 628.9695 Temp = 291.4451
	+PotEng = -3959.1226 E_bond = 0.6081 E_angle = 2.9871
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9239
	+E_coul = 27021.3028 E_long = -31747.9445 Press = 428.9566
	+Volume = 10773.2136
	+SHAKE stats (type/ave/delta) on step 2275000
	+ 2 0.957008 1.3486e-05
	+ 2 104.52 0.001247
	+---------------- Step 2275000 ----- CPU = 21623.9735 (sec) ----------------
	+TotEng = -3292.6465 KinEng = 652.3471 Temp = 302.2775
	+PotEng = -3944.9937 E_bond = 1.2562 E_angle = 2.5471
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7628
	+E_coul = 27084.0750 E_long = -31751.6347 Press = -412.9969
	+Volume = 10863.5925
	+SHAKE stats (type/ave/delta) on step 2280000
	+ 2 0.957023 1.2251e-05
	+ 2 104.52 0.00114746
	+---------------- Step 2280000 ----- CPU = 21673.3225 (sec) ----------------
	+TotEng = -3272.9657 KinEng = 616.8711 Temp = 285.8391
	+PotEng = -3889.8369 E_bond = 1.4109 E_angle = 1.9277
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2239
	+E_coul = 27089.8872 E_long = -31749.2866 Press = 1039.2696
	+Volume = 10934.0866
	+SHAKE stats (type/ave/delta) on step 2285000
	+ 2 0.956998 9.35463e-06
	+ 2 104.52 0.000778887
	+---------------- Step 2285000 ----- CPU = 21721.5342 (sec) ----------------
	+TotEng = -3322.1169 KinEng = 627.7848 Temp = 290.8961
	+PotEng = -3949.9016 E_bond = 0.6848 E_angle = 1.1051
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.5039
	+E_coul = 27049.0555 E_long = -31750.2511 Press = -103.1288
	+Volume = 11049.5124
	+SHAKE stats (type/ave/delta) on step 2290000
	+ 2 0.957014 1.49044e-05
	+ 2 104.52 0.00159849
	+---------------- Step 2290000 ----- CPU = 21769.8172 (sec) ----------------
	+TotEng = -3224.4940 KinEng = 676.3753 Temp = 313.4115
	+PotEng = -3900.8693 E_bond = 0.6845 E_angle = 1.0619
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.7816
	+E_coul = 27145.3785 E_long = -31749.7758 Press = -365.1926
	+Volume = 10877.2844
	+SHAKE stats (type/ave/delta) on step 2295000
	+ 2 0.956967 7.95413e-06
	+ 2 104.52 0.00065781
	+---------------- Step 2295000 ----- CPU = 21817.9791 (sec) ----------------
	+TotEng = -3276.4496 KinEng = 666.9166 Temp = 309.0286
	+PotEng = -3943.3662 E_bond = 0.9031 E_angle = 3.0767
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7005
	+E_coul = 27042.6211 E_long = -31750.6675 Press = -60.3773
	+Volume = 11224.5919
	+SHAKE stats (type/ave/delta) on step 2300000
	+ 2 0.957012 6.62285e-06
	+ 2 104.52 0.000403593
	+---------------- Step 2300000 ----- CPU = 21866.5837 (sec) ----------------
	+TotEng = -3288.0702 KinEng = 655.1902 Temp = 303.5949
	+PotEng = -3943.2603 E_bond = 0.5104 E_angle = 0.6626
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1550
	+E_coul = 27048.2836 E_long = -31749.8719 Press = -100.4661
	+Volume = 11235.6532
	+SHAKE stats (type/ave/delta) on step 2305000
	+ 2 0.957076 1.38959e-05
	+ 2 104.52 0.00104026
	+---------------- Step 2305000 ----- CPU = 21914.7036 (sec) ----------------
	+TotEng = -3294.7395 KinEng = 614.6107 Temp = 284.7916
	+PotEng = -3909.3502 E_bond = 0.2151 E_angle = 0.4565
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 676.5182
	+E_coul = 27163.0846 E_long = -31749.6247 Press = -1196.8302
	+Volume = 11084.7284
	+SHAKE stats (type/ave/delta) on step 2310000
	+ 2 0.957046 1.58593e-05
	+ 2 104.52 0.000704905
	+---------------- Step 2310000 ----- CPU = 21962.7821 (sec) ----------------
	+TotEng = -3301.1375 KinEng = 664.9749 Temp = 308.1289
	+PotEng = -3966.1125 E_bond = 0.8216 E_angle = 2.1526
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5781
	+E_coul = 27070.6264 E_long = -31752.2911 Press = -1022.3121
	+Volume = 11150.9367
	+SHAKE stats (type/ave/delta) on step 2315000
	+ 2 0.956989 5.4331e-06
	+ 2 104.52 0.000387576
	+---------------- Step 2315000 ----- CPU = 22011.3698 (sec) ----------------
	+TotEng = -3326.9520 KinEng = 653.5806 Temp = 302.8491
	+PotEng = -3980.5326 E_bond = 0.7985 E_angle = 1.9812
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8137
	+E_coul = 27022.7398 E_long = -31750.8658 Press = -172.3448
	+Volume = 10877.9995
	+SHAKE stats (type/ave/delta) on step 2320000
	+ 2 0.956985 1.22184e-05
	+ 2 104.52 0.000785871
	+---------------- Step 2320000 ----- CPU = 22059.6803 (sec) ----------------
	+TotEng = -3307.8678 KinEng = 662.0607 Temp = 306.7785
	+PotEng = -3969.9285 E_bond = 0.6173 E_angle = 2.2590
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9882
	+E_coul = 27005.6140 E_long = -31751.4071 Press = 1073.4311
	+Volume = 10727.1128
	+SHAKE stats (type/ave/delta) on step 2325000
	+ 2 0.956971 6.11614e-06
	+ 2 104.52 0.000393295
	+---------------- Step 2325000 ----- CPU = 22108.1711 (sec) ----------------
	+TotEng = -3290.1110 KinEng = 626.5065 Temp = 290.3038
	+PotEng = -3916.6176 E_bond = 1.5794 E_angle = 2.7724
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.6090
	+E_coul = 27072.8326 E_long = -31750.4110 Press = 970.3803
	+Volume = 10755.5907
	+SHAKE stats (type/ave/delta) on step 2330000
	+ 2 0.956945 8.01595e-06
	+ 2 104.52 0.000628956
	+---------------- Step 2330000 ----- CPU = 22156.3988 (sec) ----------------
	+TotEng = -3278.4137 KinEng = 671.1378 Temp = 310.9845
	+PotEng = -3949.5514 E_bond = 0.3874 E_angle = 3.4577
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9373
	+E_coul = 27077.4321 E_long = -31749.7659 Press = 210.8414
	+Volume = 10757.1809
	+SHAKE stats (type/ave/delta) on step 2335000
	+ 2 0.957017 9.22393e-06
	+ 2 104.52 0.000987536
	+---------------- Step 2335000 ----- CPU = 22204.6895 (sec) ----------------
	+TotEng = -3274.0332 KinEng = 647.5252 Temp = 300.0432
	+PotEng = -3921.5584 E_bond = 2.5374 E_angle = 2.0308
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1464
	+E_coul = 27084.0510 E_long = -31749.3239 Press = -308.9288
	+Volume = 11034.4656
	+SHAKE stats (type/ave/delta) on step 2340000
	+ 2 0.957054 5.51876e-06
	+ 2 104.52 0.000518674
	+---------------- Step 2340000 ----- CPU = 22251.9965 (sec) ----------------
	+TotEng = -3354.8462 KinEng = 640.8249 Temp = 296.9385
	+PotEng = -3995.6711 E_bond = 0.2377 E_angle = 1.7770
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7094
	+E_coul = 26979.3791 E_long = -31749.7742 Press = 328.1134
	+Volume = 10935.6076
	+SHAKE stats (type/ave/delta) on step 2345000
	+ 2 0.957043 8.6266e-06
	+ 2 104.52 0.000832706
	+---------------- Step 2345000 ----- CPU = 22299.3675 (sec) ----------------
	+TotEng = -3288.0436 KinEng = 637.8744 Temp = 295.5713
	+PotEng = -3925.9180 E_bond = 0.3780 E_angle = 1.8505
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0345
	+E_coul = 27064.9599 E_long = -31752.1409 Press = 706.6197
	+Volume = 10858.6183
	+SHAKE stats (type/ave/delta) on step 2350000
	+ 2 0.957022 8.30878e-06
	+ 2 104.52 0.000528334
	+---------------- Step 2350000 ----- CPU = 22347.2281 (sec) ----------------
	+TotEng = -3264.9854 KinEng = 662.9225 Temp = 307.1779
	+PotEng = -3927.9079 E_bond = 1.7998 E_angle = 1.0355
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.8637
	+E_coul = 27101.6329 E_long = -31749.2398 Press = 91.6337
	+Volume = 10746.2150
	+SHAKE stats (type/ave/delta) on step 2355000
	+ 2 0.957014 6.75011e-06
	+ 2 104.52 0.000449236
	+---------------- Step 2355000 ----- CPU = 22395.9338 (sec) ----------------
	+TotEng = -3280.3785 KinEng = 684.4233 Temp = 317.1406
	+PotEng = -3964.8018 E_bond = 0.5225 E_angle = 0.6336
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1348
	+E_coul = 27052.8329 E_long = -31750.9256 Press = -56.1047
	+Volume = 10839.9048
	+SHAKE stats (type/ave/delta) on step 2360000
	+ 2 0.957053 4.62359e-06
	+ 2 104.52 0.000415855
	+---------------- Step 2360000 ----- CPU = 22445.6945 (sec) ----------------
	+TotEng = -3297.7462 KinEng = 636.2459 Temp = 294.8167
	+PotEng = -3933.9921 E_bond = 0.9341 E_angle = 0.4095
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.1242
	+E_coul = 27064.4852 E_long = -31749.9453 Press = 189.0864
	+Volume = 10898.9556
	+SHAKE stats (type/ave/delta) on step 2365000
	+ 2 0.957045 4.93353e-06
	+ 2 104.52 0.000454876
	+---------------- Step 2365000 ----- CPU = 22494.6514 (sec) ----------------
	+TotEng = -3380.9102 KinEng = 626.2392 Temp = 290.1800
	+PotEng = -4007.1495 E_bond = 0.7184 E_angle = 1.7619
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.9444
	+E_coul = 26919.9761 E_long = -31748.5502 Press = 1226.0160
	+Volume = 10824.4859
	+SHAKE stats (type/ave/delta) on step 2370000
	+ 2 0.956991 8.86343e-06
	+ 2 104.52 0.000555219
	+---------------- Step 2370000 ----- CPU = 22543.2637 (sec) ----------------
	+TotEng = -3312.6861 KinEng = 679.9614 Temp = 315.0731
	+PotEng = -3992.6475 E_bond = 0.7010 E_angle = 2.5269
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.9619
	+E_coul = 26990.8017 E_long = -31749.6390 Press = -122.4562
	+Volume = 10985.8275
	+SHAKE stats (type/ave/delta) on step 2375000
	+ 2 0.957002 8.92326e-06
	+ 2 104.52 0.000605333
	+---------------- Step 2375000 ----- CPU = 22591.9469 (sec) ----------------
	+TotEng = -3308.7274 KinEng = 650.6720 Temp = 301.5014
	+PotEng = -3959.3994 E_bond = 1.6787 E_angle = 0.5555
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.0968
	+E_coul = 27082.5411 E_long = -31750.2714 Press = -1241.2993
	+Volume = 11272.1438
	+SHAKE stats (type/ave/delta) on step 2380000
	+ 2 0.957073 8.94709e-06
	+ 2 104.52 0.000894749
	+---------------- Step 2380000 ----- CPU = 22637.8632 (sec) ----------------
	+TotEng = -3292.7829 KinEng = 665.0050 Temp = 308.1428
	+PotEng = -3957.7879 E_bond = 0.6319 E_angle = 1.4076
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7779
	+E_coul = 27063.3492 E_long = -31749.9544 Press = -621.1908
	+Volume = 11068.2992
	+SHAKE stats (type/ave/delta) on step 2385000
	+ 2 0.956988 4.33623e-06
	+ 2 104.52 0.000397163
	+---------------- Step 2385000 ----- CPU = 22683.1455 (sec) ----------------
	+TotEng = -3323.2581 KinEng = 639.5980 Temp = 296.3700
	+PotEng = -3962.8561 E_bond = 0.3195 E_angle = 0.7349
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3681
	+E_coul = 27034.5383 E_long = -31749.8169 Press = 492.1591
	+Volume = 10726.6757
	+SHAKE stats (type/ave/delta) on step 2390000
	+ 2 0.957023 5.16435e-06
	+ 2 104.52 0.000363741
	+---------------- Step 2390000 ----- CPU = 22728.0668 (sec) ----------------
	+TotEng = -3290.0734 KinEng = 636.2236 Temp = 294.8064
	+PotEng = -3926.2970 E_bond = 0.5602 E_angle = 0.7283
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2075
	+E_coul = 27098.9968 E_long = -31747.7898 Press = -292.1767
	+Volume = 10942.2337
	+SHAKE stats (type/ave/delta) on step 2395000
	+ 2 0.957026 7.72182e-06
	+ 2 104.52 0.00076305
	+---------------- Step 2395000 ----- CPU = 22773.6534 (sec) ----------------
	+TotEng = -3335.8984 KinEng = 617.3518 Temp = 286.0618
	+PotEng = -3953.2501 E_bond = 0.2595 E_angle = 0.7678
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1853
	+E_coul = 27066.3494 E_long = -31752.8122 Press = -376.6781
	+Volume = 10969.1022
	+SHAKE stats (type/ave/delta) on step 2400000
	+ 2 0.956989 4.48522e-06
	+ 2 104.52 0.000414509
	+---------------- Step 2400000 ----- CPU = 22819.9239 (sec) ----------------
	+TotEng = -3252.7709 KinEng = 649.5916 Temp = 301.0007
	+PotEng = -3902.3625 E_bond = 0.3424 E_angle = 0.8732
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4885
	+E_coul = 27137.6973 E_long = -31749.7639 Press = -228.3125
	+Volume = 10940.2258
	+SHAKE stats (type/ave/delta) on step 2405000
	+ 2 0.956971 4.48778e-06
	+ 2 104.52 0.000434366
	+---------------- Step 2405000 ----- CPU = 22868.1590 (sec) ----------------
	+TotEng = -3290.6329 KinEng = 616.9622 Temp = 285.8812
	+PotEng = -3907.5950 E_bond = 0.2698 E_angle = 0.9534
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.0447
	+E_coul = 27137.2980 E_long = -31748.1609 Press = -831.9729
	+Volume = 11148.3676
	+SHAKE stats (type/ave/delta) on step 2410000
	+ 2 0.956968 1.16773e-05
	+ 2 104.52 0.000878683
	+---------------- Step 2410000 ----- CPU = 22916.0252 (sec) ----------------
	+TotEng = -3222.4981 KinEng = 699.8631 Temp = 324.2950
	+PotEng = -3922.3612 E_bond = 0.3079 E_angle = 0.7174
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.6893
	+E_coul = 27127.1811 E_long = -31748.2569 Press = -616.4025
	+Volume = 10846.2886
	+SHAKE stats (type/ave/delta) on step 2415000
	+ 2 0.956973 9.39784e-06
	+ 2 104.52 0.000644122
	+---------------- Step 2415000 ----- CPU = 22965.1204 (sec) ----------------
	+TotEng = -3306.9717 KinEng = 645.2562 Temp = 298.9918
	+PotEng = -3952.2279 E_bond = 0.5168 E_angle = 1.2420
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.5386
	+E_coul = 27093.3872 E_long = -31749.9124 Press = -223.3787
	+Volume = 10703.4174
	+SHAKE stats (type/ave/delta) on step 2420000
	+ 2 0.957035 9.14256e-06
	+ 2 104.52 0.000639617
	+---------------- Step 2420000 ----- CPU = 23013.8261 (sec) ----------------
	+TotEng = -3311.4674 KinEng = 638.2788 Temp = 295.7587
	+PotEng = -3949.7462 E_bond = 0.9927 E_angle = 0.6740
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.1686
	+E_coul = 27091.2079 E_long = -31748.7894 Press = -541.6857
	+Volume = 10961.4083
	+SHAKE stats (type/ave/delta) on step 2425000
	+ 2 0.957026 8.73849e-06
	+ 2 104.52 0.000636041
	+---------------- Step 2425000 ----- CPU = 23062.0642 (sec) ----------------
	+TotEng = -3261.8238 KinEng = 670.8671 Temp = 310.8591
	+PotEng = -3932.6909 E_bond = 0.2350 E_angle = 1.2087
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9213
	+E_coul = 27117.0285 E_long = -31749.0843 Press = -1024.8874
	+Volume = 11198.8713
	+SHAKE stats (type/ave/delta) on step 2430000
	+ 2 0.956938 7.21057e-06
	+ 2 104.52 0.000497308
	+---------------- Step 2430000 ----- CPU = 23110.0901 (sec) ----------------
	+TotEng = -3337.7136 KinEng = 636.1301 Temp = 294.7631
	+PotEng = -3973.8437 E_bond = 0.3447 E_angle = 0.9327
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6494
	+E_coul = 27010.5660 E_long = -31752.3365 Press = 157.9080
	+Volume = 11027.9594
	+SHAKE stats (type/ave/delta) on step 2435000
	+ 2 0.957031 4.22645e-06
	+ 2 104.52 0.000460096
	+---------------- Step 2435000 ----- CPU = 23157.7434 (sec) ----------------
	+TotEng = -3325.8102 KinEng = 639.0030 Temp = 296.0943
	+PotEng = -3964.8132 E_bond = 1.2497 E_angle = 1.7877
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.5183
	+E_coul = 27091.4000 E_long = -31751.7689 Press = -1320.7226
	+Volume = 10892.0877
	+SHAKE stats (type/ave/delta) on step 2440000
	+ 2 0.957043 7.2278e-06
	+ 2 104.52 0.000553034
	+---------------- Step 2440000 ----- CPU = 23206.3241 (sec) ----------------
	+TotEng = -3285.9047 KinEng = 631.5154 Temp = 292.6248
	+PotEng = -3917.4201 E_bond = 0.4492 E_angle = 0.8824
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5198
	+E_coul = 27119.6236 E_long = -31751.8951 Press = -153.0633
	+Volume = 10882.7436
	+SHAKE stats (type/ave/delta) on step 2445000
	+ 2 0.956977 4.85279e-06
	+ 2 104.52 0.000495841
	+---------------- Step 2445000 ----- CPU = 23254.8105 (sec) ----------------
	+TotEng = -3309.0560 KinEng = 666.8189 Temp = 308.9833
	+PotEng = -3975.8749 E_bond = 0.4073 E_angle = 0.5544
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2013
	+E_coul = 27010.6720 E_long = -31751.7100 Press = 417.7118
	+Volume = 10990.9047
	+SHAKE stats (type/ave/delta) on step 2450000
	+ 2 0.956961 7.12788e-06
	+ 2 104.52 0.000591963
	+---------------- Step 2450000 ----- CPU = 23302.9709 (sec) ----------------
	+TotEng = -3307.5338 KinEng = 644.6466 Temp = 298.7093
	+PotEng = -3952.1804 E_bond = 0.3326 E_angle = 0.5487
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7122
	+E_coul = 27079.0101 E_long = -31746.7841 Press = -598.1241
	+Volume = 11044.5523
	+SHAKE stats (type/ave/delta) on step 2455000
	+ 2 0.957029 9.3557e-06
	+ 2 104.52 0.000878606
	+---------------- Step 2455000 ----- CPU = 23350.8857 (sec) ----------------
	+TotEng = -3287.6797 KinEng = 627.6508 Temp = 290.8340
	+PotEng = -3915.3305 E_bond = 0.5272 E_angle = 1.1429
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4671
	+E_coul = 27107.2300 E_long = -31750.6978 Press = 360.7939
	+Volume = 10757.2486
	+SHAKE stats (type/ave/delta) on step 2460000
	+ 2 0.956965 7.09362e-06
	+ 2 104.52 0.000582307
	+---------------- Step 2460000 ----- CPU = 23398.8530 (sec) ----------------
	+TotEng = -3252.5441 KinEng = 621.6115 Temp = 288.0356
	+PotEng = -3874.1557 E_bond = 0.3811 E_angle = 0.5920
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2625
	+E_coul = 27169.5157 E_long = -31748.9069 Press = 3.7600
	+Volume = 10905.6966
	+SHAKE stats (type/ave/delta) on step 2465000
	+ 2 0.95702 1.14175e-05
	+ 2 104.52 0.00104548
	+---------------- Step 2465000 ----- CPU = 23446.6480 (sec) ----------------
	+TotEng = -3269.0892 KinEng = 647.6988 Temp = 300.1236
	+PotEng = -3916.7880 E_bond = 0.3473 E_angle = 0.7781
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.8565
	+E_coul = 27150.4617 E_long = -31748.2315 Press = -914.9083
	+Volume = 10832.2209
	+SHAKE stats (type/ave/delta) on step 2470000
	+ 2 0.957013 9.47494e-06
	+ 2 104.52 0.00113296
	+---------------- Step 2470000 ----- CPU = 23494.8064 (sec) ----------------
	+TotEng = -3271.8208 KinEng = 675.1550 Temp = 312.8460
	+PotEng = -3946.9758 E_bond = 0.1228 E_angle = 0.2916
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0956
	+E_coul = 27039.7862 E_long = -31750.2720 Press = 454.4339
	+Volume = 10885.9897
	+SHAKE stats (type/ave/delta) on step 2475000
	+ 2 0.956926 6.63633e-06
	+ 2 104.52 0.000800878
	+---------------- Step 2475000 ----- CPU = 23542.7358 (sec) ----------------
	+TotEng = -3300.9091 KinEng = 619.1975 Temp = 286.9170
	+PotEng = -3920.1065 E_bond = 0.2241 E_angle = 0.8894
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0115
	+E_coul = 27101.4821 E_long = -31749.7137 Press = 186.2021
	+Volume = 10815.2244
	+SHAKE stats (type/ave/delta) on step 2480000
	+ 2 0.95699 7.08005e-06
	+ 2 104.52 0.000602574
	+---------------- Step 2480000 ----- CPU = 23591.0826 (sec) ----------------
	+TotEng = -3285.8390 KinEng = 660.9036 Temp = 306.2424
	+PotEng = -3946.7426 E_bond = 0.7742 E_angle = 1.3501
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.6028
	+E_coul = 27130.9217 E_long = -31752.3914 Press = -1862.7304
	+Volume = 11332.8434
	+SHAKE stats (type/ave/delta) on step 2485000
	+ 2 0.956988 9.62542e-06
	+ 2 104.52 0.000858215
	+---------------- Step 2485000 ----- CPU = 23638.4431 (sec) ----------------
	+TotEng = -3241.3635 KinEng = 684.8946 Temp = 317.3590
	+PotEng = -3926.2580 E_bond = 1.4585 E_angle = 1.3814
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6902
	+E_coul = 27067.3595 E_long = -31749.1478 Press = -33.9387
	+Volume = 11222.4102
	+SHAKE stats (type/ave/delta) on step 2490000
	+ 2 0.957036 5.7971e-06
	+ 2 104.52 0.000365024
	+---------------- Step 2490000 ----- CPU = 23686.2637 (sec) ----------------
	+TotEng = -3282.9669 KinEng = 672.9889 Temp = 311.8423
	+PotEng = -3955.9559 E_bond = 0.1371 E_angle = 1.2827
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2892
	+E_coul = 27057.5679 E_long = -31748.2327 Press = -79.1517
	+Volume = 10980.0508
	+SHAKE stats (type/ave/delta) on step 2495000
	+ 2 0.957001 9.58475e-06
	+ 2 104.52 0.000949648
	+---------------- Step 2495000 ----- CPU = 23732.4621 (sec) ----------------
	+TotEng = -3263.4726 KinEng = 665.4927 Temp = 308.3688
	+PotEng = -3928.9653 E_bond = 0.3093 E_angle = 0.9469
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6288
	+E_coul = 27081.0375 E_long = -31747.8878 Press = 86.6812
	+Volume = 11147.2974
	+SHAKE stats (type/ave/delta) on step 2500000
	+ 2 0.957022 6.4808e-06
	+ 2 104.52 0.000410855
	+---------------- Step 2500000 ----- CPU = 23779.6866 (sec) ----------------
	+TotEng = -3314.3311 KinEng = 634.9193 Temp = 294.2020
	+PotEng = -3949.2503 E_bond = 0.3017 E_angle = 1.4576
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7465
	+E_coul = 27093.6027 E_long = -31751.3588 Press = -685.9212
	+Volume = 10984.5641
	+Loop time of 23779.7 on 6 procs for 2500000 steps with 1085 atoms
	+
	+Pair time (%) = 17737.7 (74.5917)
	+Bond time (%) = 2.85544 (0.0120079)
	+Kspce time (%) = 2801.04 (11.7791)
	+Neigh time (%) = 653.762 (2.74924)
	+Comm time (%) = 907.084 (3.81453)
	+Outpt time (%) = 0.0963084 (0.000405003)
	+Other time (%) = 1677.19 (7.05304)
	+
	+Nlocal: 180.833 ave 188 max 172 min
	+Histogram: 1 0 0 2 0 0 1 0 0 2
	+Nghost: 5053.83 ave 5092 max 5026 min
	+Histogram: 1 2 0 1 0 0 0 1 0 1
	+Neighs: 68653.7 ave 72070 max 65812 min
	+Histogram: 1 0 1 1 0 1 1 0 0 1
	+
	+Total # of neighbors = 411922
	+Ave neighs/atom = 379.652
	+Ave special neighs/atom = 2.00922
	+Neighbor list builds = 198252
	+Dangerous builds = 23287
	+
	+# write_restart restart.*.lmp
	+write_data data.*.lmp
	+PPPM initialization ...
	+ G vector (1/distance) = 0.285652
	+ grid = 15 15 15
	+ stencil order = 5
	+ estimated absolute RMS force accuracy = 0.014586
	+ estimated relative force accuracy = 4.39253e-05
	+ using double precision FFTs
	+ 3d grid and FFT values/proc = 3696 675
	diff --git a/examples/USER/fep/CH4hyd/mols/data.lmp b/examples/USER/fep/CH4hyd/mols/data.lmp
	new file mode 100644
	index 000000000..2a50ce10c
	--- /dev/null
	+++ b/examples/USER/fep/CH4hyd/mols/data.lmp
	@@ -0,0 +1,2215 @@
	+created by fftool
	+
	+1085 atoms
	+724 bonds
	+366 angles
	+
	+4 atom types
	+2 bond types
	+2 angle types
	+
	+-13.443762 13.443762 xlo xhi
	+-13.443762 13.443762 ylo yhi
	+-13.443762 13.443762 zlo zhi
	+
	+Masses
	+
	+ 1 12.011 # C4H
	+ 2 4.008 # H
	+ 3 15.999 # Ow
	+ 4 1.008 # Hw
	+
	+Bond Coeffs
	+
	+ 1 340.0 1.090 # HC-CT
	+ 2 517.6 0.957 # Ow-Hw
	+
	+Angle Coeffs
	+
	+ 1 33.00 107.80 # HC-CT-HC
	+ 2 37.95 104.52 # Hw-Ow-Hw
	+
	+Atoms
	+
	+ 1 1 1 -0.240 -1.060882e+01 8.228678e+00 8.457417e+00 # C4H methane
	+ 2 1 2 0.060 -1.024259e+01 7.868538e+00 7.496025e+00 # H methane
	+ 3 1 2 0.060 -1.141460e+01 8.944494e+00 8.294843e+00 # H methane
	+ 4 1 2 0.060 -1.098260e+01 7.388302e+00 9.042361e+00 # H methane
	+ 5 1 2 0.060 -9.796015e+00 8.713889e+00 8.997805e+00 # H methane
	+ 6 2 3 -1.048 -5.606254e+00 9.382264e+00 1.111673e+01 # Ow TIP4P-Ew
	+ 7 2 4 0.524 -5.142705e+00 1.016858e+01 1.140495e+01 # Hw TIP4P-Ew
	+ 8 2 4 0.524 -4.970560e+00 8.675111e+00 1.122654e+01 # Hw TIP4P-Ew
	+ 9 3 3 -1.048 1.099844e+01 8.006606e+00 9.992435e+00 # Ow TIP4P-Ew
	+ 10 3 4 0.524 1.139370e+01 8.729209e+00 9.504741e+00 # Hw TIP4P-Ew
	+ 11 3 4 0.524 1.140073e+01 8.053981e+00 1.085970e+01 # Hw TIP4P-Ew
	+ 12 4 3 -1.048 -2.782280e-01 2.095571e+00 4.513174e+00 # Ow TIP4P-Ew
	+ 13 4 4 0.524 4.141930e-01 2.046387e+00 3.854109e+00 # Hw TIP4P-Ew
	+ 14 4 4 0.524 1.695620e-01 2.376349e+00 5.311221e+00 # Hw TIP4P-Ew
	+ 15 5 3 -1.048 9.548743e+00 5.735635e+00 1.132315e+01 # Ow TIP4P-Ew
	+ 16 5 4 0.524 8.895667e+00 5.036074e+00 1.134156e+01 # Hw TIP4P-Ew
	+ 17 5 4 0.524 1.038824e+01 5.282328e+00 1.140053e+01 # Hw TIP4P-Ew
	+ 18 6 3 -1.048 6.885202e+00 -5.092654e+00 8.452548e+00 # Ow TIP4P-Ew
	+ 19 6 4 0.524 7.640143e+00 -5.657762e+00 8.616705e+00 # Hw TIP4P-Ew
	+ 20 6 4 0.524 7.257668e+00 -4.215944e+00 8.358312e+00 # Hw TIP4P-Ew
	+ 21 7 3 -1.048 1.092258e+01 1.629393e+00 1.139997e+01 # Ow TIP4P-Ew
	+ 22 7 4 0.524 1.000005e+01 1.884666e+00 1.140063e+01 # Hw TIP4P-Ew
	+ 23 7 4 0.524 1.140099e+01 2.458458e+00 1.139808e+01 # Hw TIP4P-Ew
	+ 24 8 3 -1.048 -8.123060e+00 -1.077066e+01 1.140242e+01 # Ow TIP4P-Ew
	+ 25 8 4 0.524 -7.694802e+00 -9.914733e+00 1.138772e+01 # Hw TIP4P-Ew
	+ 26 8 4 0.524 -7.401813e+00 -1.139996e+01 1.139945e+01 # Hw TIP4P-Ew
	+ 27 9 3 -1.048 8.218172e+00 1.089710e+01 -4.883086e+00 # Ow TIP4P-Ew
	+ 28 9 4 0.524 7.890870e+00 1.139970e+01 -5.629071e+00 # Hw TIP4P-Ew
	+ 29 9 4 0.524 8.515564e+00 1.007025e+01 -5.262715e+00 # Hw TIP4P-Ew
	+ 30 10 3 -1.048 -8.393776e+00 6.858655e+00 1.089244e+01 # Ow TIP4P-Ew
	+ 31 10 4 0.524 -7.672623e+00 7.226428e+00 1.140324e+01 # Hw TIP4P-Ew
	+ 32 10 4 0.524 -9.175592e+00 7.045053e+00 1.141230e+01 # Hw TIP4P-Ew
	+ 33 11 3 -1.048 -9.130101e+00 -1.140000e+01 -3.157456e+00 # Ow TIP4P-Ew
	+ 34 11 4 0.524 -8.887116e+00 -1.047418e+01 -3.163778e+00 # Hw TIP4P-Ew
	+ 35 11 4 0.524 -1.008713e+01 -1.139682e+01 -3.139678e+00 # Hw TIP4P-Ew
	+ 36 12 3 -1.048 -1.140002e+01 -4.806628e+00 1.100452e+00 # Ow TIP4P-Ew
	+ 37 12 4 0.524 -1.080739e+01 -4.085727e+00 8.875430e-01 # Hw TIP4P-Ew
	+ 38 12 4 0.524 -1.082908e+01 -5.570596e+00 1.181805e+00 # Hw TIP4P-Ew
	+ 39 13 3 -1.048 -7.927746e+00 9.712411e+00 1.008892e+00 # Ow TIP4P-Ew
	+ 40 13 4 0.524 -8.811742e+00 9.355170e+00 1.093513e+00 # Hw TIP4P-Ew
	+ 41 13 4 0.524 -8.058298e+00 1.065583e+01 9.132090e-01 # Hw TIP4P-Ew
	+ 42 14 3 -1.048 -7.629060e+00 -3.961863e+00 1.093605e+01 # Ow TIP4P-Ew
	+ 43 14 4 0.524 -7.961851e+00 -3.171332e+00 1.136095e+01 # Hw TIP4P-Ew
	+ 44 14 4 0.524 -8.052627e+00 -4.681914e+00 1.140333e+01 # Hw TIP4P-Ew
	+ 45 15 3 -1.048 -1.140009e+01 3.751689e+00 3.254760e+00 # Ow TIP4P-Ew
	+ 46 15 4 0.524 -1.140478e+01 4.644206e+00 2.908895e+00 # Hw TIP4P-Ew
	+ 47 15 4 0.524 -1.133076e+01 3.862146e+00 4.203034e+00 # Hw TIP4P-Ew
	+ 48 16 3 -1.048 -1.223536e+00 -9.205511e+00 1.063519e+01 # Ow TIP4P-Ew
	+ 49 16 4 0.524 -4.533070e-01 -8.719099e+00 1.034128e+01 # Hw TIP4P-Ew
	+ 50 16 4 0.524 -1.535483e+00 -8.721714e+00 1.139995e+01 # Hw TIP4P-Ew
	+ 51 17 3 -1.048 -8.702730e+00 -1.096575e+01 7.741733e+00 # Ow TIP4P-Ew
	+ 52 17 4 0.524 -9.163390e+00 -1.022856e+01 8.142452e+00 # Hw TIP4P-Ew
	+ 53 17 4 0.524 -8.267611e+00 -1.140324e+01 8.473516e+00 # Hw TIP4P-Ew
	+ 54 18 3 -1.048 -1.105571e+01 4.810227e+00 -3.617883e+00 # Ow TIP4P-Ew
	+ 55 18 4 0.524 -1.140003e+01 5.385374e+00 -4.301167e+00 # Hw TIP4P-Ew
	+ 56 18 4 0.524 -1.140020e+01 5.173699e+00 -2.802138e+00 # Hw TIP4P-Ew
	+ 57 19 3 -1.048 -2.785712e+00 -7.817817e+00 -7.640849e+00 # Ow TIP4P-Ew
	+ 58 19 4 0.524 -2.523640e+00 -8.329581e+00 -8.406125e+00 # Hw TIP4P-Ew
	+ 59 19 4 0.524 -3.273870e+00 -8.434591e+00 -7.095392e+00 # Hw TIP4P-Ew
	+ 60 20 3 -1.048 -8.214138e+00 9.840937e+00 4.226611e+00 # Ow TIP4P-Ew
	+ 61 20 4 0.524 -7.324714e+00 9.487632e+00 4.208425e+00 # Hw TIP4P-Ew
	+ 62 20 4 0.524 -8.094705e+00 1.079006e+01 4.260208e+00 # Hw TIP4P-Ew
	+ 63 21 3 -1.048 -1.359153e+00 9.517000e-01 8.631044e+00 # Ow TIP4P-Ew
	+ 64 21 4 0.524 -7.599350e-01 1.556188e+00 8.193134e+00 # Hw TIP4P-Ew
	+ 65 21 4 0.524 -1.022578e+00 8.192600e-02 8.415542e+00 # Hw TIP4P-Ew
	+ 66 22 3 -1.048 9.221907e+00 -8.640180e-01 -8.052564e+00 # Ow TIP4P-Ew
	+ 67 22 4 0.524 8.358663e+00 -6.865950e-01 -8.426145e+00 # Hw TIP4P-Ew
	+ 68 22 4 0.524 9.708733e+00 -4.909200e-02 -8.175556e+00 # Hw TIP4P-Ew
	+ 69 23 3 -1.048 -5.825642e+00 -9.681113e+00 8.739220e+00 # Ow TIP4P-Ew
	+ 70 23 4 0.524 -4.883877e+00 -9.523150e+00 8.805236e+00 # Hw TIP4P-Ew
	+ 71 23 4 0.524 -6.217171e+00 -8.807799e+00 8.755285e+00 # Hw TIP4P-Ew
	+ 72 24 3 -1.048 7.754134e+00 6.798557e+00 -7.459783e+00 # Ow TIP4P-Ew
	+ 73 24 4 0.524 6.940555e+00 6.299227e+00 -7.530429e+00 # Hw TIP4P-Ew
	+ 74 24 4 0.524 7.487988e+00 7.639719e+00 -7.088509e+00 # Hw TIP4P-Ew
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	+ 978 326 3 -1.048 -1.798164e+00 -9.469270e-01 -1.105722e+01 # Ow TIP4P-Ew
	+ 979 326 4 0.524 -1.099447e+00 -1.504275e+00 -1.139984e+01 # Hw TIP4P-Ew
	+ 980 326 4 0.524 -2.224541e+00 -1.481205e+00 -1.038716e+01 # Hw TIP4P-Ew
	+ 981 327 3 -1.048 -8.334808e+00 5.436297e+00 -7.104090e-01 # Ow TIP4P-Ew
	+ 982 327 4 0.524 -8.658259e+00 6.150201e+00 -1.609080e-01 # Hw TIP4P-Ew
	+ 983 327 4 0.524 -7.569092e+00 5.101960e+00 -2.433650e-01 # Hw TIP4P-Ew
	+ 984 328 3 -1.048 6.278200e-01 8.782063e+00 2.864661e+00 # Ow TIP4P-Ew
	+ 985 328 4 0.524 -6.261500e-02 8.575787e+00 3.494726e+00 # Hw TIP4P-Ew
	+ 986 328 4 0.524 2.512150e-01 8.557386e+00 2.013825e+00 # Hw TIP4P-Ew
	+ 987 329 3 -1.048 -4.744274e+00 -6.401869e+00 2.085480e+00 # Ow TIP4P-Ew
	+ 988 329 4 0.524 -5.496237e+00 -6.539103e+00 2.661631e+00 # Hw TIP4P-Ew
	+ 989 329 4 0.524 -4.122741e+00 -7.085702e+00 2.335084e+00 # Hw TIP4P-Ew
	+ 990 330 3 -1.048 2.298504e+00 1.140030e+01 1.140056e+01 # Ow TIP4P-Ew
	+ 991 330 4 0.524 2.553094e+00 1.137109e+01 1.047830e+01 # Hw TIP4P-Ew
	+ 992 330 4 0.524 1.342367e+00 1.135728e+01 1.138706e+01 # Hw TIP4P-Ew
	+ 993 331 3 -1.048 -8.369562e+00 3.367349e+00 1.115008e+01 # Ow TIP4P-Ew
	+ 994 331 4 0.524 -7.446122e+00 3.395716e+00 1.140045e+01 # Hw TIP4P-Ew
	+ 995 331 4 0.524 -8.420890e+00 3.906463e+00 1.036080e+01 # Hw TIP4P-Ew
	+ 996 332 3 -1.048 -1.123161e+01 3.098595e+00 -1.160160e-01 # Ow TIP4P-Ew
	+ 997 332 4 0.524 -1.031628e+01 3.044152e+00 -3.906590e-01 # Hw TIP4P-Ew
	+ 998 332 4 0.524 -1.140030e+01 4.036671e+00 -2.774300e-02 # Hw TIP4P-Ew
	+ 999 333 3 -1.048 8.377376e+00 4.684120e-01 8.741705e+00 # Ow TIP4P-Ew
	+ 1000 333 4 0.524 8.427837e+00 1.412768e+00 8.889615e+00 # Hw TIP4P-Ew
	+ 1001 333 4 0.524 8.388749e+00 8.705500e-02 9.619583e+00 # Hw TIP4P-Ew
	+ 1002 334 3 -1.048 1.072884e+01 3.894508e+00 8.494040e+00 # Ow TIP4P-Ew
	+ 1003 334 4 0.524 1.140005e+01 4.553313e+00 8.672045e+00 # Hw TIP4P-Ew
	+ 1004 334 4 0.524 1.120720e+01 3.065862e+00 8.466636e+00 # Hw TIP4P-Ew
	+ 1005 335 3 -1.048 -1.140065e+01 3.583916e+00 1.046401e+01 # Ow TIP4P-Ew
	+ 1006 335 4 0.524 -1.138389e+01 3.384400e+00 1.140003e+01 # Hw TIP4P-Ew
	+ 1007 335 4 0.524 -1.133123e+01 2.730805e+00 1.003551e+01 # Hw TIP4P-Ew
	+ 1008 336 3 -1.048 2.769594e+00 -6.079782e+00 -1.140025e+01 # Ow TIP4P-Ew
	+ 1009 336 4 0.524 2.559060e+00 -5.146022e+00 -1.139951e+01 # Hw TIP4P-Ew
	+ 1010 336 4 0.524 3.726314e+00 -6.110083e+00 -1.139973e+01 # Hw TIP4P-Ew
	+ 1011 337 3 -1.048 -9.846627e+00 -2.116351e+00 5.550489e+00 # Ow TIP4P-Ew
	+ 1012 337 4 0.524 -1.077788e+01 -1.908595e+00 5.626909e+00 # Hw TIP4P-Ew
	+ 1013 337 4 0.524 -9.675148e+00 -2.107026e+00 4.608821e+00 # Hw TIP4P-Ew
	+ 1014 338 3 -1.048 -1.140039e+01 -8.760674e+00 1.069646e+01 # Ow TIP4P-Ew
	+ 1015 338 4 0.524 -1.132886e+01 -7.807296e+00 1.074319e+01 # Hw TIP4P-Ew
	+ 1016 338 4 0.524 -1.049465e+01 -9.070101e+00 1.070699e+01 # Hw TIP4P-Ew
	+ 1017 339 3 -1.048 1.035777e+01 1.081451e+01 1.139968e+01 # Ow TIP4P-Ew
	+ 1018 339 4 0.524 1.111479e+01 1.140029e+01 1.139745e+01 # Hw TIP4P-Ew
	+ 1019 339 4 0.524 9.600895e+00 1.140048e+01 1.140017e+01 # Hw TIP4P-Ew
	+ 1020 340 3 -1.048 2.656472e+00 -2.837307e+00 -6.130539e+00 # Ow TIP4P-Ew
	+ 1021 340 4 0.524 2.724625e+00 -3.787674e+00 -6.038937e+00 # Hw TIP4P-Ew
	+ 1022 340 4 0.524 1.842333e+00 -2.700679e+00 -6.615042e+00 # Hw TIP4P-Ew
	+ 1023 341 3 -1.048 -5.871812e+00 1.250072e+00 -4.883995e+00 # Ow TIP4P-Ew
	+ 1024 341 4 0.524 -5.261349e+00 8.084060e-01 -5.474331e+00 # Hw TIP4P-Ew
	+ 1025 341 4 0.524 -5.895860e+00 2.154531e+00 -5.196416e+00 # Hw TIP4P-Ew
	+ 1026 342 3 -1.048 1.140009e+01 -1.140002e+01 -9.914144e+00 # Ow TIP4P-Ew
	+ 1027 342 4 0.524 1.057525e+01 -1.119416e+01 -9.474276e+00 # Hw TIP4P-Ew
	+ 1028 342 4 0.524 1.123890e+01 -1.119424e+01 -1.083496e+01 # Hw TIP4P-Ew
	+ 1029 343 3 -1.048 -5.541930e+00 -7.446257e+00 1.140009e+01 # Ow TIP4P-Ew
	+ 1030 343 4 0.524 -4.695605e+00 -7.884474e+00 1.131104e+01 # Hw TIP4P-Ew
	+ 1031 343 4 0.524 -5.380413e+00 -6.550137e+00 1.110494e+01 # Hw TIP4P-Ew
	+ 1032 344 3 -1.048 7.974502e+00 -1.140011e+01 -1.103400e+01 # Ow TIP4P-Ew
	+ 1033 344 4 0.524 8.353044e+00 -1.060086e+01 -1.140024e+01 # Hw TIP4P-Ew
	+ 1034 344 4 0.524 7.060923e+00 -1.138557e+01 -1.131929e+01 # Hw TIP4P-Ew
	+ 1035 345 3 -1.048 1.014691e+01 1.050995e+01 -1.086680e+01 # Ow TIP4P-Ew
	+ 1036 345 4 0.524 9.623012e+00 9.810559e+00 -1.125747e+01 # Hw TIP4P-Ew
	+ 1037 345 4 0.524 1.094098e+01 1.054161e+01 -1.140036e+01 # Hw TIP4P-Ew
	+ 1038 346 3 -1.048 -8.846857e+00 -1.101155e+01 3.482500e-02 # Ow TIP4P-Ew
	+ 1039 346 4 0.524 -8.673537e+00 -1.008066e+01 1.749280e-01 # Hw TIP4P-Ew
	+ 1040 346 4 0.524 -7.981229e+00 -1.140082e+01 -8.924400e-02 # Hw TIP4P-Ew
	+ 1041 347 3 -1.048 1.079578e+01 -3.101398e+00 -6.291353e+00 # Ow TIP4P-Ew
	+ 1042 347 4 0.524 1.140042e+01 -2.371072e+00 -6.159942e+00 # Hw TIP4P-Ew
	+ 1043 347 4 0.524 1.135771e+01 -3.875704e+00 -6.321657e+00 # Hw TIP4P-Ew
	+ 1044 348 3 -1.048 1.140282e+01 -2.719522e+00 -2.946574e+00 # Ow TIP4P-Ew
	+ 1045 348 4 0.524 1.079334e+01 -3.443754e+00 -2.804244e+00 # Hw TIP4P-Ew
	+ 1046 348 4 0.524 1.084442e+01 -1.944507e+00 -3.008065e+00 # Hw TIP4P-Ew
	+ 1047 349 3 -1.048 4.085530e+00 -9.071580e-01 -2.142069e+00 # Ow TIP4P-Ew
	+ 1048 349 4 0.524 4.942834e+00 -1.182658e+00 -1.817474e+00 # Hw TIP4P-Ew
	+ 1049 349 4 0.524 3.561717e+00 -1.708303e+00 -2.146273e+00 # Hw TIP4P-Ew
	+ 1050 350 3 -1.048 2.826782e+00 -2.777900e-02 1.262534e+00 # Ow TIP4P-Ew
	+ 1051 350 4 0.524 2.865217e+00 -6.215470e-01 2.012330e+00 # Hw TIP4P-Ew
	+ 1052 350 4 0.524 2.408192e+00 7.626190e-01 1.603541e+00 # Hw TIP4P-Ew
	+ 1053 351 3 -1.048 1.139955e+01 1.114021e+01 6.339670e-01 # Ow TIP4P-Ew
	+ 1054 351 4 0.524 1.051826e+01 1.139769e+01 9.046090e-01 # Hw TIP4P-Ew
	+ 1055 351 4 0.524 1.139771e+01 1.124212e+01 -3.177900e-01 # Hw TIP4P-Ew
	+ 1056 352 3 -1.048 -2.734890e+00 3.592770e+00 -6.491502e+00 # Ow TIP4P-Ew
	+ 1057 352 4 0.524 -3.248536e+00 3.992862e+00 -5.789843e+00 # Hw TIP4P-Ew
	+ 1058 352 4 0.524 -2.676667e+00 2.668558e+00 -6.249276e+00 # Hw TIP4P-Ew
	+ 1059 353 3 -1.048 -1.081493e+01 -4.021173e+00 -7.625984e+00 # Ow TIP4P-Ew
	+ 1060 353 4 0.524 -1.140019e+01 -3.313226e+00 -7.895272e+00 # Hw TIP4P-Ew
	+ 1061 353 4 0.524 -1.140010e+01 -4.707373e+00 -7.305147e+00 # Hw TIP4P-Ew
	+ 1062 354 3 -1.048 -1.227567e+00 3.189890e-01 -4.127073e+00 # Ow TIP4P-Ew
	+ 1063 354 4 0.524 -2.082257e+00 -1.519000e-03 -4.415191e+00 # Hw TIP4P-Ew
	+ 1064 354 4 0.524 -7.142820e-01 3.904010e-01 -4.931852e+00 # Hw TIP4P-Ew
	+ 1065 355 3 -1.048 1.008799e+00 8.463935e+00 -8.858584e+00 # Ow TIP4P-Ew
	+ 1066 355 4 0.524 9.542790e-01 7.513313e+00 -8.956447e+00 # Hw TIP4P-Ew
	+ 1067 355 4 0.524 1.537230e-01 8.718955e+00 -8.512116e+00 # Hw TIP4P-Ew
	+ 1068 356 3 -1.048 -4.651800e-02 -6.496711e+00 -2.251279e+00 # Ow TIP4P-Ew
	+ 1069 356 4 0.524 2.250530e-01 -7.393444e+00 -2.055443e+00 # Hw TIP4P-Ew
	+ 1070 356 4 0.524 -9.798050e-01 -6.476951e+00 -2.039579e+00 # Hw TIP4P-Ew
	+ 1071 357 3 -1.048 8.384142e+00 -4.804740e+00 5.575267e+00 # Ow TIP4P-Ew
	+ 1072 357 4 0.524 8.515462e+00 -5.736960e+00 5.748335e+00 # Hw TIP4P-Ew
	+ 1073 357 4 0.524 7.983405e+00 -4.776067e+00 4.706464e+00 # Hw TIP4P-Ew
	+ 1074 358 3 -1.048 -9.869284e+00 7.724911e+00 -3.185250e+00 # Ow TIP4P-Ew
	+ 1075 358 4 0.524 -8.914478e+00 7.735747e+00 -3.252035e+00 # Hw TIP4P-Ew
	+ 1076 358 4 0.524 -1.012379e+01 8.646331e+00 -3.234692e+00 # Hw TIP4P-Ew
	+ 1077 359 3 -1.048 1.135431e+01 4.819889e+00 5.266675e+00 # Ow TIP4P-Ew
	+ 1078 359 4 0.524 1.048673e+01 5.119898e+00 5.537850e+00 # Hw TIP4P-Ew
	+ 1079 359 4 0.524 1.140048e+01 3.913289e+00 5.570281e+00 # Hw TIP4P-Ew
	+ 1080 360 3 -1.048 9.707267e+00 1.088375e+01 7.875174e+00 # Ow TIP4P-Ew
	+ 1081 360 4 0.524 1.051166e+01 1.140055e+01 7.921019e+00 # Hw TIP4P-Ew
	+ 1082 360 4 0.524 9.061727e+00 1.140135e+01 8.356426e+00 # Hw TIP4P-Ew
	+ 1083 361 3 -1.048 2.877514e+00 1.140059e+01 -4.120184e+00 # Ow TIP4P-Ew
	+ 1084 361 4 0.524 2.418453e+00 1.061562e+01 -4.419043e+00 # Hw TIP4P-Ew
	+ 1085 361 4 0.524 2.813758e+00 1.136712e+01 -3.165697e+00 # Hw TIP4P-Ew
	+
	+Bonds
	+
	+ 1 1 2 1 # HC-CT
	+ 2 1 3 1 # HC-CT
	+ 3 1 4 1 # HC-CT
	+ 4 1 5 1 # HC-CT
	+ 5 2 7 6 # Ow-Hw
	+ 6 2 8 6 # Ow-Hw
	+ 7 2 10 9 # Ow-Hw
	+ 8 2 11 9 # Ow-Hw
	+ 9 2 13 12 # Ow-Hw
	+ 10 2 14 12 # Ow-Hw
	+ 11 2 16 15 # Ow-Hw
	+ 12 2 17 15 # Ow-Hw
	+ 13 2 19 18 # Ow-Hw
	+ 14 2 20 18 # Ow-Hw
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	+ 18 2 26 24 # Ow-Hw
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	+ 26 2 38 36 # Ow-Hw
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	+ 40 2 59 57 # Ow-Hw
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	+
	+Angles
	+
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	+ 76 2 214 213 215 # Hw-Ow-Hw
	+ 77 2 217 216 218 # Hw-Ow-Hw
	+ 78 2 220 219 221 # Hw-Ow-Hw
	+ 79 2 223 222 224 # Hw-Ow-Hw
	+ 80 2 226 225 227 # Hw-Ow-Hw
	+ 81 2 229 228 230 # Hw-Ow-Hw
	+ 82 2 232 231 233 # Hw-Ow-Hw
	+ 83 2 235 234 236 # Hw-Ow-Hw
	+ 84 2 238 237 239 # Hw-Ow-Hw
	+ 85 2 241 240 242 # Hw-Ow-Hw
	+ 86 2 244 243 245 # Hw-Ow-Hw
	+ 87 2 247 246 248 # Hw-Ow-Hw
	+ 88 2 250 249 251 # Hw-Ow-Hw
	+ 89 2 253 252 254 # Hw-Ow-Hw
	+ 90 2 256 255 257 # Hw-Ow-Hw
	+ 91 2 259 258 260 # Hw-Ow-Hw
	+ 92 2 262 261 263 # Hw-Ow-Hw
	+ 93 2 265 264 266 # Hw-Ow-Hw
	+ 94 2 268 267 269 # Hw-Ow-Hw
	+ 95 2 271 270 272 # Hw-Ow-Hw
	+ 96 2 274 273 275 # Hw-Ow-Hw
	+ 97 2 277 276 278 # Hw-Ow-Hw
	+ 98 2 280 279 281 # Hw-Ow-Hw
	+ 99 2 283 282 284 # Hw-Ow-Hw
	+ 100 2 286 285 287 # Hw-Ow-Hw
	+ 101 2 289 288 290 # Hw-Ow-Hw
	+ 102 2 292 291 293 # Hw-Ow-Hw
	+ 103 2 295 294 296 # Hw-Ow-Hw
	+ 104 2 298 297 299 # Hw-Ow-Hw
	+ 105 2 301 300 302 # Hw-Ow-Hw
	+ 106 2 304 303 305 # Hw-Ow-Hw
	+ 107 2 307 306 308 # Hw-Ow-Hw
	+ 108 2 310 309 311 # Hw-Ow-Hw
	+ 109 2 313 312 314 # Hw-Ow-Hw
	+ 110 2 316 315 317 # Hw-Ow-Hw
	+ 111 2 319 318 320 # Hw-Ow-Hw
	+ 112 2 322 321 323 # Hw-Ow-Hw
	+ 113 2 325 324 326 # Hw-Ow-Hw
	+ 114 2 328 327 329 # Hw-Ow-Hw
	+ 115 2 331 330 332 # Hw-Ow-Hw
	+ 116 2 334 333 335 # Hw-Ow-Hw
	+ 117 2 337 336 338 # Hw-Ow-Hw
	+ 118 2 340 339 341 # Hw-Ow-Hw
	+ 119 2 343 342 344 # Hw-Ow-Hw
	+ 120 2 346 345 347 # Hw-Ow-Hw
	+ 121 2 349 348 350 # Hw-Ow-Hw
	+ 122 2 352 351 353 # Hw-Ow-Hw
	+ 123 2 355 354 356 # Hw-Ow-Hw
	+ 124 2 358 357 359 # Hw-Ow-Hw
	+ 125 2 361 360 362 # Hw-Ow-Hw
	+ 126 2 364 363 365 # Hw-Ow-Hw
	+ 127 2 367 366 368 # Hw-Ow-Hw
	+ 128 2 370 369 371 # Hw-Ow-Hw
	+ 129 2 373 372 374 # Hw-Ow-Hw
	+ 130 2 376 375 377 # Hw-Ow-Hw
	+ 131 2 379 378 380 # Hw-Ow-Hw
	+ 132 2 382 381 383 # Hw-Ow-Hw
	+ 133 2 385 384 386 # Hw-Ow-Hw
	+ 134 2 388 387 389 # Hw-Ow-Hw
	+ 135 2 391 390 392 # Hw-Ow-Hw
	+ 136 2 394 393 395 # Hw-Ow-Hw
	+ 137 2 397 396 398 # Hw-Ow-Hw
	+ 138 2 400 399 401 # Hw-Ow-Hw
	+ 139 2 403 402 404 # Hw-Ow-Hw
	+ 140 2 406 405 407 # Hw-Ow-Hw
	+ 141 2 409 408 410 # Hw-Ow-Hw
	+ 142 2 412 411 413 # Hw-Ow-Hw
	+ 143 2 415 414 416 # Hw-Ow-Hw
	+ 144 2 418 417 419 # Hw-Ow-Hw
	+ 145 2 421 420 422 # Hw-Ow-Hw
	+ 146 2 424 423 425 # Hw-Ow-Hw
	+ 147 2 427 426 428 # Hw-Ow-Hw
	+ 148 2 430 429 431 # Hw-Ow-Hw
	+ 149 2 433 432 434 # Hw-Ow-Hw
	+ 150 2 436 435 437 # Hw-Ow-Hw
	+ 151 2 439 438 440 # Hw-Ow-Hw
	+ 152 2 442 441 443 # Hw-Ow-Hw
	+ 153 2 445 444 446 # Hw-Ow-Hw
	+ 154 2 448 447 449 # Hw-Ow-Hw
	+ 155 2 451 450 452 # Hw-Ow-Hw
	+ 156 2 454 453 455 # Hw-Ow-Hw
	+ 157 2 457 456 458 # Hw-Ow-Hw
	+ 158 2 460 459 461 # Hw-Ow-Hw
	+ 159 2 463 462 464 # Hw-Ow-Hw
	+ 160 2 466 465 467 # Hw-Ow-Hw
	+ 161 2 469 468 470 # Hw-Ow-Hw
	+ 162 2 472 471 473 # Hw-Ow-Hw
	+ 163 2 475 474 476 # Hw-Ow-Hw
	+ 164 2 478 477 479 # Hw-Ow-Hw
	+ 165 2 481 480 482 # Hw-Ow-Hw
	+ 166 2 484 483 485 # Hw-Ow-Hw
	+ 167 2 487 486 488 # Hw-Ow-Hw
	+ 168 2 490 489 491 # Hw-Ow-Hw
	+ 169 2 493 492 494 # Hw-Ow-Hw
	+ 170 2 496 495 497 # Hw-Ow-Hw
	+ 171 2 499 498 500 # Hw-Ow-Hw
	+ 172 2 502 501 503 # Hw-Ow-Hw
	+ 173 2 505 504 506 # Hw-Ow-Hw
	+ 174 2 508 507 509 # Hw-Ow-Hw
	+ 175 2 511 510 512 # Hw-Ow-Hw
	+ 176 2 514 513 515 # Hw-Ow-Hw
	+ 177 2 517 516 518 # Hw-Ow-Hw
	+ 178 2 520 519 521 # Hw-Ow-Hw
	+ 179 2 523 522 524 # Hw-Ow-Hw
	+ 180 2 526 525 527 # Hw-Ow-Hw
	+ 181 2 529 528 530 # Hw-Ow-Hw
	+ 182 2 532 531 533 # Hw-Ow-Hw
	+ 183 2 535 534 536 # Hw-Ow-Hw
	+ 184 2 538 537 539 # Hw-Ow-Hw
	+ 185 2 541 540 542 # Hw-Ow-Hw
	+ 186 2 544 543 545 # Hw-Ow-Hw
	+ 187 2 547 546 548 # Hw-Ow-Hw
	+ 188 2 550 549 551 # Hw-Ow-Hw
	+ 189 2 553 552 554 # Hw-Ow-Hw
	+ 190 2 556 555 557 # Hw-Ow-Hw
	+ 191 2 559 558 560 # Hw-Ow-Hw
	+ 192 2 562 561 563 # Hw-Ow-Hw
	+ 193 2 565 564 566 # Hw-Ow-Hw
	+ 194 2 568 567 569 # Hw-Ow-Hw
	+ 195 2 571 570 572 # Hw-Ow-Hw
	+ 196 2 574 573 575 # Hw-Ow-Hw
	+ 197 2 577 576 578 # Hw-Ow-Hw
	+ 198 2 580 579 581 # Hw-Ow-Hw
	+ 199 2 583 582 584 # Hw-Ow-Hw
	+ 200 2 586 585 587 # Hw-Ow-Hw
	+ 201 2 589 588 590 # Hw-Ow-Hw
	+ 202 2 592 591 593 # Hw-Ow-Hw
	+ 203 2 595 594 596 # Hw-Ow-Hw
	+ 204 2 598 597 599 # Hw-Ow-Hw
	+ 205 2 601 600 602 # Hw-Ow-Hw
	+ 206 2 604 603 605 # Hw-Ow-Hw
	+ 207 2 607 606 608 # Hw-Ow-Hw
	+ 208 2 610 609 611 # Hw-Ow-Hw
	+ 209 2 613 612 614 # Hw-Ow-Hw
	+ 210 2 616 615 617 # Hw-Ow-Hw
	+ 211 2 619 618 620 # Hw-Ow-Hw
	+ 212 2 622 621 623 # Hw-Ow-Hw
	+ 213 2 625 624 626 # Hw-Ow-Hw
	+ 214 2 628 627 629 # Hw-Ow-Hw
	+ 215 2 631 630 632 # Hw-Ow-Hw
	+ 216 2 634 633 635 # Hw-Ow-Hw
	+ 217 2 637 636 638 # Hw-Ow-Hw
	+ 218 2 640 639 641 # Hw-Ow-Hw
	+ 219 2 643 642 644 # Hw-Ow-Hw
	+ 220 2 646 645 647 # Hw-Ow-Hw
	+ 221 2 649 648 650 # Hw-Ow-Hw
	+ 222 2 652 651 653 # Hw-Ow-Hw
	+ 223 2 655 654 656 # Hw-Ow-Hw
	+ 224 2 658 657 659 # Hw-Ow-Hw
	+ 225 2 661 660 662 # Hw-Ow-Hw
	+ 226 2 664 663 665 # Hw-Ow-Hw
	+ 227 2 667 666 668 # Hw-Ow-Hw
	+ 228 2 670 669 671 # Hw-Ow-Hw
	+ 229 2 673 672 674 # Hw-Ow-Hw
	+ 230 2 676 675 677 # Hw-Ow-Hw
	+ 231 2 679 678 680 # Hw-Ow-Hw
	+ 232 2 682 681 683 # Hw-Ow-Hw
	+ 233 2 685 684 686 # Hw-Ow-Hw
	+ 234 2 688 687 689 # Hw-Ow-Hw
	+ 235 2 691 690 692 # Hw-Ow-Hw
	+ 236 2 694 693 695 # Hw-Ow-Hw
	+ 237 2 697 696 698 # Hw-Ow-Hw
	+ 238 2 700 699 701 # Hw-Ow-Hw
	+ 239 2 703 702 704 # Hw-Ow-Hw
	+ 240 2 706 705 707 # Hw-Ow-Hw
	+ 241 2 709 708 710 # Hw-Ow-Hw
	+ 242 2 712 711 713 # Hw-Ow-Hw
	+ 243 2 715 714 716 # Hw-Ow-Hw
	+ 244 2 718 717 719 # Hw-Ow-Hw
	+ 245 2 721 720 722 # Hw-Ow-Hw
	+ 246 2 724 723 725 # Hw-Ow-Hw
	+ 247 2 727 726 728 # Hw-Ow-Hw
	+ 248 2 730 729 731 # Hw-Ow-Hw
	+ 249 2 733 732 734 # Hw-Ow-Hw
	+ 250 2 736 735 737 # Hw-Ow-Hw
	+ 251 2 739 738 740 # Hw-Ow-Hw
	+ 252 2 742 741 743 # Hw-Ow-Hw
	+ 253 2 745 744 746 # Hw-Ow-Hw
	+ 254 2 748 747 749 # Hw-Ow-Hw
	+ 255 2 751 750 752 # Hw-Ow-Hw
	+ 256 2 754 753 755 # Hw-Ow-Hw
	+ 257 2 757 756 758 # Hw-Ow-Hw
	+ 258 2 760 759 761 # Hw-Ow-Hw
	+ 259 2 763 762 764 # Hw-Ow-Hw
	+ 260 2 766 765 767 # Hw-Ow-Hw
	+ 261 2 769 768 770 # Hw-Ow-Hw
	+ 262 2 772 771 773 # Hw-Ow-Hw
	+ 263 2 775 774 776 # Hw-Ow-Hw
	+ 264 2 778 777 779 # Hw-Ow-Hw
	+ 265 2 781 780 782 # Hw-Ow-Hw
	+ 266 2 784 783 785 # Hw-Ow-Hw
	+ 267 2 787 786 788 # Hw-Ow-Hw
	+ 268 2 790 789 791 # Hw-Ow-Hw
	+ 269 2 793 792 794 # Hw-Ow-Hw
	+ 270 2 796 795 797 # Hw-Ow-Hw
	+ 271 2 799 798 800 # Hw-Ow-Hw
	+ 272 2 802 801 803 # Hw-Ow-Hw
	+ 273 2 805 804 806 # Hw-Ow-Hw
	+ 274 2 808 807 809 # Hw-Ow-Hw
	+ 275 2 811 810 812 # Hw-Ow-Hw
	+ 276 2 814 813 815 # Hw-Ow-Hw
	+ 277 2 817 816 818 # Hw-Ow-Hw
	+ 278 2 820 819 821 # Hw-Ow-Hw
	+ 279 2 823 822 824 # Hw-Ow-Hw
	+ 280 2 826 825 827 # Hw-Ow-Hw
	+ 281 2 829 828 830 # Hw-Ow-Hw
	+ 282 2 832 831 833 # Hw-Ow-Hw
	+ 283 2 835 834 836 # Hw-Ow-Hw
	+ 284 2 838 837 839 # Hw-Ow-Hw
	+ 285 2 841 840 842 # Hw-Ow-Hw
	+ 286 2 844 843 845 # Hw-Ow-Hw
	+ 287 2 847 846 848 # Hw-Ow-Hw
	+ 288 2 850 849 851 # Hw-Ow-Hw
	+ 289 2 853 852 854 # Hw-Ow-Hw
	+ 290 2 856 855 857 # Hw-Ow-Hw
	+ 291 2 859 858 860 # Hw-Ow-Hw
	+ 292 2 862 861 863 # Hw-Ow-Hw
	+ 293 2 865 864 866 # Hw-Ow-Hw
	+ 294 2 868 867 869 # Hw-Ow-Hw
	+ 295 2 871 870 872 # Hw-Ow-Hw
	+ 296 2 874 873 875 # Hw-Ow-Hw
	+ 297 2 877 876 878 # Hw-Ow-Hw
	+ 298 2 880 879 881 # Hw-Ow-Hw
	+ 299 2 883 882 884 # Hw-Ow-Hw
	+ 300 2 886 885 887 # Hw-Ow-Hw
	+ 301 2 889 888 890 # Hw-Ow-Hw
	+ 302 2 892 891 893 # Hw-Ow-Hw
	+ 303 2 895 894 896 # Hw-Ow-Hw
	+ 304 2 898 897 899 # Hw-Ow-Hw
	+ 305 2 901 900 902 # Hw-Ow-Hw
	+ 306 2 904 903 905 # Hw-Ow-Hw
	+ 307 2 907 906 908 # Hw-Ow-Hw
	+ 308 2 910 909 911 # Hw-Ow-Hw
	+ 309 2 913 912 914 # Hw-Ow-Hw
	+ 310 2 916 915 917 # Hw-Ow-Hw
	+ 311 2 919 918 920 # Hw-Ow-Hw
	+ 312 2 922 921 923 # Hw-Ow-Hw
	+ 313 2 925 924 926 # Hw-Ow-Hw
	+ 314 2 928 927 929 # Hw-Ow-Hw
	+ 315 2 931 930 932 # Hw-Ow-Hw
	+ 316 2 934 933 935 # Hw-Ow-Hw
	+ 317 2 937 936 938 # Hw-Ow-Hw
	+ 318 2 940 939 941 # Hw-Ow-Hw
	+ 319 2 943 942 944 # Hw-Ow-Hw
	+ 320 2 946 945 947 # Hw-Ow-Hw
	+ 321 2 949 948 950 # Hw-Ow-Hw
	+ 322 2 952 951 953 # Hw-Ow-Hw
	+ 323 2 955 954 956 # Hw-Ow-Hw
	+ 324 2 958 957 959 # Hw-Ow-Hw
	+ 325 2 961 960 962 # Hw-Ow-Hw
	+ 326 2 964 963 965 # Hw-Ow-Hw
	+ 327 2 967 966 968 # Hw-Ow-Hw
	+ 328 2 970 969 971 # Hw-Ow-Hw
	+ 329 2 973 972 974 # Hw-Ow-Hw
	+ 330 2 976 975 977 # Hw-Ow-Hw
	+ 331 2 979 978 980 # Hw-Ow-Hw
	+ 332 2 982 981 983 # Hw-Ow-Hw
	+ 333 2 985 984 986 # Hw-Ow-Hw
	+ 334 2 988 987 989 # Hw-Ow-Hw
	+ 335 2 991 990 992 # Hw-Ow-Hw
	+ 336 2 994 993 995 # Hw-Ow-Hw
	+ 337 2 997 996 998 # Hw-Ow-Hw
	+ 338 2 1000 999 1001 # Hw-Ow-Hw
	+ 339 2 1003 1002 1004 # Hw-Ow-Hw
	+ 340 2 1006 1005 1007 # Hw-Ow-Hw
	+ 341 2 1009 1008 1010 # Hw-Ow-Hw
	+ 342 2 1012 1011 1013 # Hw-Ow-Hw
	+ 343 2 1015 1014 1016 # Hw-Ow-Hw
	+ 344 2 1018 1017 1019 # Hw-Ow-Hw
	+ 345 2 1021 1020 1022 # Hw-Ow-Hw
	+ 346 2 1024 1023 1025 # Hw-Ow-Hw
	+ 347 2 1027 1026 1028 # Hw-Ow-Hw
	+ 348 2 1030 1029 1031 # Hw-Ow-Hw
	+ 349 2 1033 1032 1034 # Hw-Ow-Hw
	+ 350 2 1036 1035 1037 # Hw-Ow-Hw
	+ 351 2 1039 1038 1040 # Hw-Ow-Hw
	+ 352 2 1042 1041 1043 # Hw-Ow-Hw
	+ 353 2 1045 1044 1046 # Hw-Ow-Hw
	+ 354 2 1048 1047 1049 # Hw-Ow-Hw
	+ 355 2 1051 1050 1052 # Hw-Ow-Hw
	+ 356 2 1054 1053 1055 # Hw-Ow-Hw
	+ 357 2 1057 1056 1058 # Hw-Ow-Hw
	+ 358 2 1060 1059 1061 # Hw-Ow-Hw
	+ 359 2 1063 1062 1064 # Hw-Ow-Hw
	+ 360 2 1066 1065 1067 # Hw-Ow-Hw
	+ 361 2 1069 1068 1070 # Hw-Ow-Hw
	+ 362 2 1072 1071 1073 # Hw-Ow-Hw
	+ 363 2 1075 1074 1076 # Hw-Ow-Hw
	+ 364 2 1078 1077 1079 # Hw-Ow-Hw
	+ 365 2 1081 1080 1082 # Hw-Ow-Hw
	+ 366 2 1084 1083 1085 # Hw-Ow-Hw
	+
	diff --git a/examples/USER/fep/CH4hyd/mols/methane.zmat b/examples/USER/fep/CH4hyd/mols/methane.zmat
	new file mode 100644
	index 000000000..50e8b730f
	--- /dev/null
	+++ b/examples/USER/fep/CH4hyd/mols/methane.zmat
	@@ -0,0 +1,9 @@
	+methane
	+
	+1 C4H
	+2 H 1 1.09
	+3 H 1 1.09 2 109.5
	+4 H 1 1.09 2 109.5 3 120.0
	+5 H 1 1.09 2 109.5 3 -120.0
	+
	+oplsaa.ff
	diff --git a/examples/USER/fep/CH4hyd/mols/oplsaa.ff b/examples/USER/fep/CH4hyd/mols/oplsaa.ff
	new file mode 100644
	index 000000000..f5b764c02
	--- /dev/null
	+++ b/examples/USER/fep/CH4hyd/mols/oplsaa.ff
	@@ -0,0 +1,85 @@
	+# oplsaa.ff (kJ/mol, A, deg) version 2013/07/27
	+
	+ATOMS
	+# type m/uma q/e pot pars
	+# alkanes OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
	+C4C CT 12.011 0.00 lj 3.50 0.27614
	+C4H CT 4.011 -0.24 lj 3.50 0.27614
	+C3H CT 12.011 -0.18 lj 3.50 0.27614
	+C2H CT 12.011 -0.12 lj 3.50 0.27614
	+H HC 4.008 0.06 lj 2.50 0.12552
	+# alcohols OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
	+CTO CT 12.011 0.145 lj 3.50 0.27614
	+CET CT 12.011 -0.140 lj 3.50 0.27614
	+C2T CT 12.011 -0.080 lj 3.50 0.27614
	+H1O HC 1.008 0.040 lj 2.50 0.12552
	+OH OH 15.999 -0.683 lj 3.12 0.71128
	+HO HO 1.008 0.418 lj 0.00 0.00000
	+# aromatics OPLS-AA JACS 118(1996)11225
	+CA CA 12.011 -0.115 lj 3.55 0.43932
	+HA HA 1.008 0.115 lj 2.42 0.12552
	+# toluene OPLS-AA JACS 118(1996)11217, JCC 25(2004)1322
	+CAP CA 12.011 -0.154 lj 3.55 0.43932
	+CAM CA 12.011 -0.145 lj 3.55 0.43932
	+CAO CA 12.011 -0.147 lj 3.55 0.43932
	+CAT CA 12.011 -0.081 lj 3.55 0.43932
	+CTT CT 12.011 -0.197 lj 3.50 0.27614
	+HAT HA 1.008 0.148 lj 2.42 0.12552
	+HT HC 1.008 0.092 lj 2.42 0.12552
	+
	+BONDS
	+# i j pot re/A ka/kJmol-1
	+# alkanes OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
	+HC CT harm 1.090 2845.12
	+CT CT harm 1.529 2242.62
	+# alcohols OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
	+CT OH harm 1.410 2677.76
	+HO OH cons 0.945 4627.50
	+# aromatics AMBER JACS 117(1995)5179
	+CA CA harm 1.400 3924.6
	+CA HA cons 1.080 3071.1
	+# toluene AMBER JACS 117(1995)5179
	+CA CT harm 1.510 2652.7
	+
	+ANGLES
	+# i j k pot th/deg ka/kjmol-1
	+# alkanes OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
	+HC CT HC harm 107.80 276.14
	+HC CT CT harm 110.70 313.80
	+CT CT CT harm 112.70 488.27
	+# alcohols OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
	+CT CT OH harm 109.50 418.40
	+HC CT OH harm 109.50 292.88
	+CT OH HO harm 108.50 460.24
	+# aromatics AMBER JACS 117(1995)5179
	+CA CA HA harm 120.00 292.88
	+CA CA CA harm 120.00 527.18
	+# toluene AMBER JACS 117(1995)5179
	+CA CA CT harm 120.00 585.76
	+CA CT HC harm 109.50 418.4
	+
	+DIHEDRALS
	+# i j k l pot v1 v2 v3 v4
	+# alkanes OPLS-AA JACS 118: 11225 (1996); J Phys Chem 100: 18010 (1996)
	+HC CT CT HC opls 0.0000 0.0000 1.3305 0.0000
	+HC CT CT CT opls 0.0000 0.0000 1.5313 0.0000
	+CT CT CT CT opls 7.2800 -0.6569 1.1673 0.0000
	+# alcohols OPLS-AA JACS 118(1996)11225, AMBER98 (OCCO) 117(1995)5179
	+HC CT OH HO opls 0.0000 0.0000 1.8828 0.0000
	+CT CT OH HO opls -1.4895 -0.7280 2.0585 0.0000
	+HC CT CT OH opls 0.0000 0.0000 1.9581 0.0000
	+OH CT CT OH opls 0.0000 -9.8324 1.2050 0.0000
	+# aromatics AMBER JACS 117(1995)5179
	+CA CA CA CA opls 0.0000 30.334 0.0000 0.0000
	+CA CA CA HA opls 0.0000 30.334 0.0000 0.0000
	+HA CA CA HA opls 0.0000 30.334 0.0000 0.0000
	+# toluene AMBER JACS 117: 5179 (1995)
	+CT CA CA CA opls 0.0000 30.334 0.0000 0.0000
	+CT CA CA HA opls 0.0000 30.334 0.0000 0.0000
	+CA CA CT HC opls 0.0000 0.0000 0.0000 0.0000
	+
	+IMPROPER
	+# improper aromatics AMBER JACS 117(1995)5179
	+CA CA CA HA opls 0.0000 9.2048 0.0000 0.0000
	+# improper toluene AMBER JACS 117: 5179 (1995)
	+CA CA CA CT opls 0.0000 9.2048 0.0000 0.0000
	diff --git a/examples/USER/fep/CH4hyd/mols/tip4pew.ff b/examples/USER/fep/CH4hyd/mols/tip4pew.ff
	new file mode 100644
	index 000000000..18f48b35f
	--- /dev/null
	+++ b/examples/USER/fep/CH4hyd/mols/tip4pew.ff
	@@ -0,0 +1,14 @@
	+# TIP4P-Ew water (kJ/mol, A, deg)
	+
	+ATOMS
	+# type m/uma q/e pot pars
	+Ow Ow 15.999 -1.04844 lj 3.16435 0.680946
	+Hw Hw 1.008 0.52422 lj 0.00000 0.000000
	+
	+BONDS
	+# i j pot re/A ka/kJmol-1
	+Ow Hw cons 0.9572 4331.53
	+
	+ANGLES
	+# i j k pot th/deg ka/kjmol-1
	+Hw Ow Hw cons 104.52 317.57
	diff --git a/examples/USER/fep/CH4hyd/mols/tip4pew.zmat b/examples/USER/fep/CH4hyd/mols/tip4pew.zmat
	new file mode 100644
	index 000000000..2dde824e6
	--- /dev/null
	+++ b/examples/USER/fep/CH4hyd/mols/tip4pew.zmat
	@@ -0,0 +1,7 @@
	+TIP4P-Ew
	+
	+Ow
	+Hw 1 0.9572
	+Hw 1 0.9572 2 104.52
	+
	+tip4pew.ff
	diff --git a/examples/USER/fep/README b/examples/USER/fep/README
	new file mode 100644
	index 000000000..187c26be8
	--- /dev/null
	+++ b/examples/USER/fep/README
	@@ -0,0 +1,11 @@
	+compute fep examples
	+====================
	+
	+* `CH4hyd` -- free energy of hydration of methane (very simple). FEP
	+ and TI methods.
	+
	+* `CH4-CF4` -- free energy difference of transforming methane into
	+ perfluoromethane, in water (simple). BAR method.
	+
	+* `CC-CO` -- free energy difference of transforming ethane into
	+ methanol, in water (more complex). FEP, TI and BAR methods.

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