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LAMMPS (11 Nov 2013)
# created by fftool
units real
boundary p p p
atom_style full
bond_style harmonic
angle_style harmonic
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 0.48*v_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
compute cFEP all fep 300 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 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
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