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lammps/examples/USER/fep/CH4-CF4/bar10/log.lammps

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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.1.lmp
1 = max bonds/atom
28 = max angles/atom
orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
2 by 2 by 2 MPI processor grid
1089 atoms
728 bonds
388 angles
8 = max # of 1-2 neighbors
7 = max # of 1-3 neighbors
7 = max # of 1-4 neighbors
8 = max # of special neighbors
# read_restart restart.*.lmp
# reset_timestep 0
pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
pair_modify tail yes
kspace_style pppm 1.0e-4
pair_coeff 1 1 none # CF-C CF-C
pair_coeff 1 2 none # CF-C HD-
pair_coeff 1 3 none # CF-C F-D
pair_coeff 1 4 lj/cut/coul/long 0.0000 1.8708 # CF-C Hw
pair_coeff 1 5 lj/cut/coul/long 0.1013 3.3286 # CF-C Ow
pair_coeff 2 2 none # HD- HD-
pair_coeff 2 3 none # HD- F-D
pair_coeff 2 4 lj/cut/coul/long/soft 0.0000 1.5811 0.0 # HD- Hw
pair_coeff 2 5 lj/cut/coul/long/soft 0.0683 2.8131 0.0 # HD- Ow
pair_coeff 3 3 none # F-D F-D
pair_coeff 3 4 lj/cut/coul/long/soft 0.0000 1.7176 1.0 # F-D Hw
pair_coeff 3 5 lj/cut/coul/long/soft 0.0908 3.0559 1.0 # F-D Ow
pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
pair_coeff 4 5 lj/cut/coul/long 0.0000 1.7792 # Hw Ow
pair_coeff 5 5 lj/cut/coul/long 0.1554 3.1655 # Ow Ow
variable nsteps equal 500000
variable nprint equal ${nsteps}/500
variable nprint equal 500000/500
variable ndump equal ${nsteps}/100
variable ndump equal 500000/100
# variable nrestart equal ${nsteps}/10
variable temp equal 300.0
variable press equal 1.0
neighbor 2.0 bin
timestep 2.0
velocity all create ${temp} 12345
velocity all create 300 12345
thermo_style multi
thermo ${nprint}
thermo 1000
fix fSHAKE all shake 0.0001 20 ${nprint} b 3 a 4
fix fSHAKE all shake 0.0001 20 1000 b 3 a 4
0 = # of size 2 clusters
0 = # of size 3 clusters
0 = # of size 4 clusters
360 = # of frozen angles
fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500
fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500
fix fNPT all npt temp 300 300 100 iso 1 ${press} 500
fix fNPT all npt temp 300 300 100 iso 1 1 500
run 200000
PPPM initialization ...
G vector (1/distance) = 0.270213
grid = 15 15 15
stencil order = 5
estimated absolute RMS force accuracy = 0.0169198
estimated relative force accuracy = 5.09535e-05
using double precision FFTs
3d grid and FFT values/proc = 2744 512
SHAKE stats (type/ave/delta) on step 0
3 1 1.80042e-05
4 109.47 0.00132295
Memory usage per processor = 9.96558 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = 781.8892 KinEng = 972.9364 Temp = 448.3516
PotEng = -191.0472 E_bond = 0.0000 E_angle = 0.1880
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -201.6450
E_coul = 19444.9028 E_long = -19434.4930 Press = 1337.1091
Volume = 19438.0383
SHAKE stats (type/ave/delta) on step 1000
3 0.999979 4.83943e-06
4 109.47 0.000411401
---------------- Step 1000 ----- CPU = 2.7195 (sec) ----------------
TotEng = -3359.2977 KinEng = 634.3690 Temp = 292.3320
PotEng = -3993.6667 E_bond = 0.1676 E_angle = 0.4776
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.3729
E_coul = 14907.3367 E_long = -19660.0215 Press = -194.8956
Volume = 11599.5087
SHAKE stats (type/ave/delta) on step 2000
3 1.00001 4.78855e-06
4 109.47 0.000611646
---------------- Step 2000 ----- CPU = 5.6957 (sec) ----------------
TotEng = -3312.3245 KinEng = 660.9496 Temp = 304.5809
PotEng = -3973.2741 E_bond = 0.4488 E_angle = 2.7397
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8672
E_coul = 14919.7742 E_long = -19659.1039 Press = 515.4112
Volume = 10911.7879
SHAKE stats (type/ave/delta) on step 3000
3 1.00008 4.95417e-06
4 109.47 0.00052802
---------------- Step 3000 ----- CPU = 8.7564 (sec) ----------------
TotEng = -3322.2583 KinEng = 673.6406 Temp = 310.4292
PotEng = -3995.8990 E_bond = 0.9807 E_angle = 3.6333
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.7398
E_coul = 14919.4990 E_long = -19658.7518 Press = -160.0809
Volume = 10904.8340
SHAKE stats (type/ave/delta) on step 4000
3 1.00001 3.90545e-06
4 109.47 0.000358856
---------------- Step 4000 ----- CPU = 11.8341 (sec) ----------------
TotEng = -3360.9800 KinEng = 656.2075 Temp = 302.3956
PotEng = -4017.1875 E_bond = 0.7205 E_angle = 2.6968
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.5175
E_coul = 14926.8384 E_long = -19658.9606 Press = -1217.1243
Volume = 11085.0642
SHAKE stats (type/ave/delta) on step 5000
3 0.999981 6.14132e-06
4 109.47 0.000584569
---------------- Step 5000 ----- CPU = 14.9218 (sec) ----------------
TotEng = -3374.0008 KinEng = 628.4450 Temp = 289.6020
PotEng = -4002.4457 E_bond = 0.7254 E_angle = 0.8758
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 825.9974
E_coul = 14829.3481 E_long = -19659.3925 Press = 1468.1582
Volume = 10910.6480
SHAKE stats (type/ave/delta) on step 6000
3 0.999989 1.24549e-05
4 109.47 0.000996146
---------------- Step 6000 ----- CPU = 17.9880 (sec) ----------------
TotEng = -3354.0121 KinEng = 643.3572 Temp = 296.4739
PotEng = -3997.3693 E_bond = 0.3639 E_angle = 1.2765
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2186
E_coul = 14920.9515 E_long = -19658.1798 Press = -192.8495
Volume = 10924.6964
SHAKE stats (type/ave/delta) on step 7000
3 1 5.61872e-06
4 109.47 0.000519908
---------------- Step 7000 ----- CPU = 21.0901 (sec) ----------------
TotEng = -3375.4753 KinEng = 643.9825 Temp = 296.7621
PotEng = -4019.4578 E_bond = 0.4190 E_angle = 2.2450
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1543
E_coul = 14892.2435 E_long = -19657.5196 Press = -434.1756
Volume = 10996.9982
SHAKE stats (type/ave/delta) on step 8000
3 1.00001 6.27828e-06
4 109.47 0.000656362
---------------- Step 8000 ----- CPU = 24.1788 (sec) ----------------
TotEng = -3411.6728 KinEng = 664.3406 Temp = 306.1435
PotEng = -4076.0134 E_bond = 0.1564 E_angle = 1.4055
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.6333
E_coul = 14787.1409 E_long = -19660.3494 Press = 749.9074
Volume = 10717.8647
SHAKE stats (type/ave/delta) on step 9000
3 0.999989 4.14681e-06
4 109.47 0.000396333
---------------- Step 9000 ----- CPU = 27.3185 (sec) ----------------
TotEng = -3405.9333 KinEng = 661.9407 Temp = 305.0376
PotEng = -4067.8740 E_bond = 0.4537 E_angle = 2.1224
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.5471
E_coul = 14819.5914 E_long = -19659.5887 Press = 416.2354
Volume = 10636.7096
SHAKE stats (type/ave/delta) on step 10000
3 0.999977 1.24804e-05
4 109.47 0.00172237
---------------- Step 10000 ----- CPU = 30.4208 (sec) ----------------
TotEng = -3369.7978 KinEng = 643.8602 Temp = 296.7057
PotEng = -4013.6580 E_bond = 0.7087 E_angle = 0.7189
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.3908
E_coul = 14846.5287 E_long = -19659.0051 Press = 1186.7676
Volume = 10743.0165
SHAKE stats (type/ave/delta) on step 11000
3 0.99991 5.13078e-06
4 109.47 0.000419065
---------------- Step 11000 ----- CPU = 33.5270 (sec) ----------------
TotEng = -3354.8445 KinEng = 653.1016 Temp = 300.9644
PotEng = -4007.9461 E_bond = 0.4789 E_angle = 1.5895
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0392
E_coul = 14897.6793 E_long = -19660.7331 Press = 248.2972
Volume = 10778.4171
SHAKE stats (type/ave/delta) on step 12000
3 0.999909 4.34885e-06
4 109.47 0.000388002
---------------- Step 12000 ----- CPU = 36.4861 (sec) ----------------
TotEng = -3376.4589 KinEng = 660.1333 Temp = 304.2047
PotEng = -4036.5922 E_bond = 0.1755 E_angle = 3.2604
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1745
E_coul = 14897.2442 E_long = -19658.4468 Press = -688.8358
Volume = 10730.8393
SHAKE stats (type/ave/delta) on step 13000
3 0.999954 5.84195e-06
4 109.47 0.000605231
---------------- Step 13000 ----- CPU = 39.4102 (sec) ----------------
TotEng = -3481.7363 KinEng = 625.6259 Temp = 288.3029
PotEng = -4107.3622 E_bond = 0.9081 E_angle = 1.3961
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 813.3711
E_coul = 14738.6114 E_long = -19661.6489 Press = 814.2649
Volume = 10689.2075
SHAKE stats (type/ave/delta) on step 14000
3 1.00011 6.53891e-06
4 109.47 0.000633106
---------------- Step 14000 ----- CPU = 42.3196 (sec) ----------------
TotEng = -3392.1222 KinEng = 632.4190 Temp = 291.4333
PotEng = -4024.5412 E_bond = 0.6810 E_angle = 2.1256
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4853
E_coul = 14890.9763 E_long = -19658.8094 Press = -470.6538
Volume = 11003.4069
SHAKE stats (type/ave/delta) on step 15000
3 1.00005 1.00133e-05
4 109.47 0.000728749
---------------- Step 15000 ----- CPU = 45.1702 (sec) ----------------
TotEng = -3359.0639 KinEng = 657.7848 Temp = 303.1225
PotEng = -4016.8487 E_bond = 0.4738 E_angle = 0.9952
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.1998
E_coul = 14861.9066 E_long = -19661.4241 Press = 509.2130
Volume = 10993.0681
SHAKE stats (type/ave/delta) on step 16000
3 0.999949 7.59169e-06
4 109.47 0.000591131
---------------- Step 16000 ----- CPU = 48.1019 (sec) ----------------
TotEng = -3385.3242 KinEng = 663.6198 Temp = 305.8114
PotEng = -4048.9440 E_bond = 1.3479 E_angle = 1.5583
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.2929
E_coul = 14831.2636 E_long = -19659.4068 Press = 309.2336
Volume = 10754.2707
SHAKE stats (type/ave/delta) on step 17000
3 0.999951 7.44119e-06
4 109.47 0.000803376
---------------- Step 17000 ----- CPU = 50.8940 (sec) ----------------
TotEng = -3369.3847 KinEng = 671.1181 Temp = 309.2668
PotEng = -4040.5029 E_bond = 0.2251 E_angle = 0.8086
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.9414
E_coul = 14817.0096 E_long = -19659.4875 Press = 752.6288
Volume = 10871.7853
SHAKE stats (type/ave/delta) on step 18000
3 0.999952 5.52828e-06
4 109.47 0.00048863
---------------- Step 18000 ----- CPU = 53.7277 (sec) ----------------
TotEng = -3423.0823 KinEng = 615.0580 Temp = 283.4330
PotEng = -4038.1403 E_bond = 0.6003 E_angle = 2.6786
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.0892
E_coul = 14830.5545 E_long = -19660.0629 Press = 663.2937
Volume = 10693.0531
SHAKE stats (type/ave/delta) on step 19000
3 0.999997 4.13588e-06
4 109.47 0.000372481
---------------- Step 19000 ----- CPU = 56.5586 (sec) ----------------
TotEng = -3422.5265 KinEng = 630.2551 Temp = 290.4362
PotEng = -4052.7816 E_bond = 0.7537 E_angle = 2.3380
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5172
E_coul = 14859.2657 E_long = -19660.6563 Press = -474.5220
Volume = 10913.3813
SHAKE stats (type/ave/delta) on step 20000
3 0.999948 1.20785e-05
4 109.47 0.00111824
---------------- Step 20000 ----- CPU = 59.4477 (sec) ----------------
TotEng = -3353.2953 KinEng = 640.2041 Temp = 295.0209
PotEng = -3993.4993 E_bond = 0.5057 E_angle = 1.6210
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.5263
E_coul = 14880.5457 E_long = -19660.6980 Press = 1211.8807
Volume = 10639.9454
SHAKE stats (type/ave/delta) on step 21000
3 0.999941 1.14491e-05
4 109.47 0.00142588
---------------- Step 21000 ----- CPU = 62.2977 (sec) ----------------
TotEng = -3362.5395 KinEng = 655.1027 Temp = 301.8865
PotEng = -4017.6423 E_bond = 0.2962 E_angle = 1.3401
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.3295
E_coul = 14935.1395 E_long = -19656.7475 Press = -1028.4481
Volume = 10978.1874
SHAKE stats (type/ave/delta) on step 22000
3 1.00001 5.21217e-06
4 109.47 0.000452261
---------------- Step 22000 ----- CPU = 65.4058 (sec) ----------------
TotEng = -3434.5652 KinEng = 617.7938 Temp = 284.6937
PotEng = -4052.3590 E_bond = 0.3110 E_angle = 1.1585
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.3362
E_coul = 14817.5206 E_long = -19659.6852 Press = 889.2786
Volume = 10677.5120
SHAKE stats (type/ave/delta) on step 23000
3 1.0001 4.16178e-06
4 109.47 0.000351314
---------------- Step 23000 ----- CPU = 68.2484 (sec) ----------------
TotEng = -3397.5448 KinEng = 626.1480 Temp = 288.5435
PotEng = -4023.6928 E_bond = 1.2374 E_angle = 1.1930
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5580
E_coul = 14881.0880 E_long = -19659.7692 Press = -276.1409
Volume = 11036.5325
SHAKE stats (type/ave/delta) on step 24000
3 0.99993 8.30405e-06
4 109.47 0.000861133
---------------- Step 24000 ----- CPU = 71.0297 (sec) ----------------
TotEng = -3373.3279 KinEng = 653.6321 Temp = 301.2088
PotEng = -4026.9600 E_bond = 0.2053 E_angle = 1.3598
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6409
E_coul = 14858.1373 E_long = -19660.3033 Press = 424.2772
Volume = 10807.5005
SHAKE stats (type/ave/delta) on step 25000
3 0.999845 8.19297e-06
4 109.47 0.000584404
---------------- Step 25000 ----- CPU = 73.8280 (sec) ----------------
TotEng = -3362.2883 KinEng = 644.7650 Temp = 297.1227
PotEng = -4007.0533 E_bond = 0.7695 E_angle = 1.3129
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5274
E_coul = 14866.5024 E_long = -19658.1655 Press = 807.6837
Volume = 10754.3122
SHAKE stats (type/ave/delta) on step 26000
3 1.00007 6.04409e-06
4 109.47 0.000592977
---------------- Step 26000 ----- CPU = 76.6580 (sec) ----------------
TotEng = -3371.1543 KinEng = 674.7966 Temp = 310.9619
PotEng = -4045.9509 E_bond = 0.3226 E_angle = 1.6138
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.8841
E_coul = 14814.8336 E_long = -19661.6050 Press = 512.3227
Volume = 10994.8851
SHAKE stats (type/ave/delta) on step 27000
3 1.00008 6.22107e-06
4 109.47 0.000661663
---------------- Step 27000 ----- CPU = 79.5069 (sec) ----------------
TotEng = -3398.5149 KinEng = 646.2592 Temp = 297.8112
PotEng = -4044.7742 E_bond = 0.3819 E_angle = 1.7328
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.0040
E_coul = 14837.3870 E_long = -19660.2799 Press = 219.7852
Volume = 10951.5101
SHAKE stats (type/ave/delta) on step 28000
3 1.00009 3.94865e-06
4 109.47 0.000357914
---------------- Step 28000 ----- CPU = 82.2648 (sec) ----------------
TotEng = -3425.1194 KinEng = 611.2416 Temp = 281.6743
PotEng = -4036.3611 E_bond = 0.5143 E_angle = 0.7171
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6345
E_coul = 14854.7733 E_long = -19659.0003 Press = -221.8344
Volume = 11018.7544
SHAKE stats (type/ave/delta) on step 29000
3 1.00007 8.10453e-06
4 109.47 0.000608193
---------------- Step 29000 ----- CPU = 85.0833 (sec) ----------------
TotEng = -3400.6239 KinEng = 655.8518 Temp = 302.2317
PotEng = -4056.4757 E_bond = 0.5041 E_angle = 1.6246
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.0605
E_coul = 14794.8521 E_long = -19660.5170 Press = 889.9564
Volume = 10842.1129
SHAKE stats (type/ave/delta) on step 30000
3 0.999998 9.93424e-06
4 109.47 0.000938692
---------------- Step 30000 ----- CPU = 87.9310 (sec) ----------------
TotEng = -3323.4643 KinEng = 703.3099 Temp = 324.1015
PotEng = -4026.7742 E_bond = 0.2571 E_angle = 2.1462
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5408
E_coul = 14880.0502 E_long = -19660.7686 Press = -170.0988
Volume = 11013.4239
SHAKE stats (type/ave/delta) on step 31000
3 0.999947 5.94319e-06
4 109.47 0.000520845
---------------- Step 31000 ----- CPU = 90.7144 (sec) ----------------
TotEng = -3322.2049 KinEng = 669.9728 Temp = 308.7390
PotEng = -3992.1777 E_bond = 0.9276 E_angle = 2.4041
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.8530
E_coul = 14949.4230 E_long = -19661.7854 Press = -425.7708
Volume = 10913.0815
SHAKE stats (type/ave/delta) on step 32000
3 0.99999 7.76178e-06
4 109.47 0.000606371
---------------- Step 32000 ----- CPU = 93.6085 (sec) ----------------
TotEng = -3337.5915 KinEng = 670.1502 Temp = 308.8207
PotEng = -4007.7417 E_bond = 0.3445 E_angle = 2.0300
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.3868
E_coul = 14837.7561 E_long = -19659.2592 Press = 1452.2443
Volume = 10701.4652
SHAKE stats (type/ave/delta) on step 33000
3 1.00001 7.49351e-06
4 109.47 0.0004893
---------------- Step 33000 ----- CPU = 96.5253 (sec) ----------------
TotEng = -3400.6586 KinEng = 636.0462 Temp = 293.1048
PotEng = -4036.7048 E_bond = 0.4366 E_angle = 1.7540
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.7182
E_coul = 14832.3071 E_long = -19659.9208 Press = 697.7765
Volume = 10774.5456
SHAKE stats (type/ave/delta) on step 34000
3 1.00004 4.51531e-06
4 109.47 0.00040154
---------------- Step 34000 ----- CPU = 99.3757 (sec) ----------------
TotEng = -3359.4090 KinEng = 651.5619 Temp = 300.2548
PotEng = -4010.9709 E_bond = 0.3152 E_angle = 0.9794
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3133
E_coul = 14895.1150 E_long = -19658.6938 Press = 52.4465
Volume = 10915.2432
SHAKE stats (type/ave/delta) on step 35000
3 0.999984 3.78364e-06
4 109.47 0.00041851
---------------- Step 35000 ----- CPU = 102.2506 (sec) ----------------
TotEng = -3337.2684 KinEng = 630.6561 Temp = 290.6209
PotEng = -3967.9245 E_bond = 0.7866 E_angle = 1.2213
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9424
E_coul = 14956.0287 E_long = -19657.9035 Press = 81.2301
Volume = 10884.8696
SHAKE stats (type/ave/delta) on step 36000
3 0.999907 4.16486e-06
4 109.47 0.000398898
---------------- Step 36000 ----- CPU = 105.1085 (sec) ----------------
TotEng = -3342.4412 KinEng = 639.4587 Temp = 294.6774
PotEng = -3981.9000 E_bond = 0.3280 E_angle = 3.2007
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0656
E_coul = 14896.1101 E_long = -19660.6044 Press = 871.4926
Volume = 10919.9723
SHAKE stats (type/ave/delta) on step 37000
3 0.999983 5.03881e-06
4 109.47 0.000394827
---------------- Step 37000 ----- CPU = 107.9378 (sec) ----------------
TotEng = -3361.7845 KinEng = 670.8622 Temp = 309.1489
PotEng = -4032.6467 E_bond = 1.0375 E_angle = 2.0017
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3867
E_coul = 14881.6607 E_long = -19661.7332 Press = -721.0391
Volume = 11140.3764
SHAKE stats (type/ave/delta) on step 38000
3 0.999954 5.05193e-06
4 109.47 0.000410461
---------------- Step 38000 ----- CPU = 110.6870 (sec) ----------------
TotEng = -3337.6913 KinEng = 675.8157 Temp = 311.4315
PotEng = -4013.5070 E_bond = 0.9755 E_angle = 2.1477
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.6563
E_coul = 14944.8885 E_long = -19659.1750 Press = -1109.1962
Volume = 10921.4476
SHAKE stats (type/ave/delta) on step 39000
3 0.99991 7.47234e-06
4 109.47 0.00072721
---------------- Step 39000 ----- CPU = 113.4488 (sec) ----------------
TotEng = -3324.3779 KinEng = 680.2567 Temp = 313.4780
PotEng = -4004.6345 E_bond = 1.5234 E_angle = 2.4048
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.2387
E_coul = 14938.2764 E_long = -19658.0778 Press = -1251.2159
Volume = 11191.6481
SHAKE stats (type/ave/delta) on step 40000
3 1.00007 4.46699e-06
4 109.47 0.00035493
---------------- Step 40000 ----- CPU = 116.3045 (sec) ----------------
TotEng = -3363.1870 KinEng = 653.0672 Temp = 300.9485
PotEng = -4016.2542 E_bond = 0.1118 E_angle = 1.5752
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.6249
E_coul = 14945.1190 E_long = -19657.6852 Press = -560.5441
Volume = 10569.3516
SHAKE stats (type/ave/delta) on step 41000
3 0.999949 4.49193e-06
4 109.47 0.00046932
---------------- Step 41000 ----- CPU = 119.1277 (sec) ----------------
TotEng = -3306.4517 KinEng = 668.9605 Temp = 308.2725
PotEng = -3975.4122 E_bond = 0.6900 E_angle = 1.6981
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2640
E_coul = 14990.7196 E_long = -19658.7841 Press = -1198.0372
Volume = 11164.7116
SHAKE stats (type/ave/delta) on step 42000
3 1.00001 4.39386e-06
4 109.47 0.000364932
---------------- Step 42000 ----- CPU = 121.9373 (sec) ----------------
TotEng = -3291.0304 KinEng = 656.5310 Temp = 302.5447
PotEng = -3947.5615 E_bond = 0.4365 E_angle = 1.2744
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5238
E_coul = 14999.1410 E_long = -19656.9371 Press = -501.2819
Volume = 11070.0331
SHAKE stats (type/ave/delta) on step 43000
3 1.00004 8.144e-06
4 109.47 0.000779634
---------------- Step 43000 ----- CPU = 125.0166 (sec) ----------------
TotEng = -3364.6938 KinEng = 639.4989 Temp = 294.6959
PotEng = -4004.1926 E_bond = 0.4285 E_angle = 2.0634
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.9063
E_coul = 14949.3228 E_long = -19659.9136 Press = -908.5620
Volume = 10804.8433
SHAKE stats (type/ave/delta) on step 44000
3 1.00002 1.17891e-05
4 109.47 0.000981274
---------------- Step 44000 ----- CPU = 128.0491 (sec) ----------------
TotEng = -3438.7041 KinEng = 622.9269 Temp = 287.0592
PotEng = -4061.6310 E_bond = 0.5275 E_angle = 1.1095
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.1887
E_coul = 14890.9420 E_long = -19660.3986 Press = -1467.5688
Volume = 10885.1197
SHAKE stats (type/ave/delta) on step 45000
3 0.999873 6.29749e-06
4 109.47 0.000498729
---------------- Step 45000 ----- CPU = 131.0062 (sec) ----------------
TotEng = -3373.5691 KinEng = 658.5937 Temp = 303.4952
PotEng = -4032.1628 E_bond = 1.4180 E_angle = 2.1578
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.7775
E_coul = 14866.5601 E_long = -19661.0763 Press = -25.5456
Volume = 10999.7669
SHAKE stats (type/ave/delta) on step 46000
3 0.999887 6.2673e-06
4 109.47 0.00060117
---------------- Step 46000 ----- CPU = 133.9415 (sec) ----------------
TotEng = -3359.8013 KinEng = 667.9639 Temp = 307.8132
PotEng = -4027.7652 E_bond = 0.4093 E_angle = 2.2179
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.6538
E_coul = 14813.7689 E_long = -19662.8150 Press = 1158.6263
Volume = 10987.0753
SHAKE stats (type/ave/delta) on step 47000
3 0.999966 4.66609e-06
4 109.47 0.000414456
---------------- Step 47000 ----- CPU = 136.9584 (sec) ----------------
TotEng = -3342.9105 KinEng = 688.8106 Temp = 317.4199
PotEng = -4031.7211 E_bond = 0.6672 E_angle = 3.7576
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7436
E_coul = 14882.6193 E_long = -19661.5089 Press = -208.4763
Volume = 10887.8624
SHAKE stats (type/ave/delta) on step 48000
3 0.999989 1.00829e-05
4 109.47 0.000871578
---------------- Step 48000 ----- CPU = 139.9610 (sec) ----------------
TotEng = -3280.8137 KinEng = 707.2814 Temp = 325.9317
PotEng = -3988.0951 E_bond = 1.6529 E_angle = 1.8657
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2654
E_coul = 14898.9163 E_long = -19659.7954 Press = 558.4097
Volume = 10940.8318
SHAKE stats (type/ave/delta) on step 49000
3 1.00003 4.81556e-06
4 109.47 0.000370292
---------------- Step 49000 ----- CPU = 142.9154 (sec) ----------------
TotEng = -3382.4583 KinEng = 631.9869 Temp = 291.2342
PotEng = -4014.4453 E_bond = 0.3098 E_angle = 1.2192
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3744
E_coul = 14904.0709 E_long = -19660.4195 Press = 131.9175
Volume = 10619.4219
SHAKE stats (type/ave/delta) on step 50000
3 0.99996 1.25151e-05
4 109.47 0.000789316
---------------- Step 50000 ----- CPU = 145.9015 (sec) ----------------
TotEng = -3441.6855 KinEng = 625.8331 Temp = 288.3984
PotEng = -4067.5186 E_bond = 1.4503 E_angle = 1.4908
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.9529
E_coul = 14873.5944 E_long = -19660.0071 Press = -993.0299
Volume = 10831.1727
SHAKE stats (type/ave/delta) on step 51000
3 1.00001 5.86052e-06
4 109.47 0.00050326
---------------- Step 51000 ----- CPU = 148.9041 (sec) ----------------
TotEng = -3380.1463 KinEng = 653.5623 Temp = 301.1767
PotEng = -4033.7086 E_bond = 0.6761 E_angle = 1.8920
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4452
E_coul = 14876.4849 E_long = -19658.2068 Press = 156.4787
Volume = 10706.7584
SHAKE stats (type/ave/delta) on step 52000
3 1.00001 4.1115e-06
4 109.47 0.000382256
---------------- Step 52000 ----- CPU = 151.8867 (sec) ----------------
TotEng = -3385.5846 KinEng = 605.2242 Temp = 278.9013
PotEng = -3990.8088 E_bond = 1.3260 E_angle = 1.9637
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2823
E_coul = 14919.1425 E_long = -19659.5233 Press = 267.8424
Volume = 10873.3800
SHAKE stats (type/ave/delta) on step 53000
3 1.00001 5.48835e-06
4 109.47 0.000517629
---------------- Step 53000 ----- CPU = 155.0714 (sec) ----------------
TotEng = -3364.2294 KinEng = 651.2500 Temp = 300.1111
PotEng = -4015.4794 E_bond = 0.8212 E_angle = 1.1770
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3016
E_coul = 14908.9697 E_long = -19657.7490 Press = -451.9164
Volume = 11025.7417
SHAKE stats (type/ave/delta) on step 54000
3 1.00011 5.37927e-06
4 109.47 0.00065784
---------------- Step 54000 ----- CPU = 158.1101 (sec) ----------------
TotEng = -3316.8062 KinEng = 670.6581 Temp = 309.0548
PotEng = -3987.4643 E_bond = 0.7766 E_angle = 1.2703
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.1426
E_coul = 14923.7098 E_long = -19658.3635 Press = 67.9801
Volume = 10907.7324
SHAKE stats (type/ave/delta) on step 55000
3 1 9.16646e-06
4 109.47 0.000935481
---------------- Step 55000 ----- CPU = 161.1732 (sec) ----------------
TotEng = -3361.1262 KinEng = 664.9358 Temp = 306.4178
PotEng = -4026.0621 E_bond = 0.7876 E_angle = 1.0174
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0855
E_coul = 14853.8162 E_long = -19660.7687 Press = 437.1730
Volume = 10873.8017
SHAKE stats (type/ave/delta) on step 56000
3 0.999921 4.46687e-06
4 109.47 0.000336546
---------------- Step 56000 ----- CPU = 164.1976 (sec) ----------------
TotEng = -3334.5430 KinEng = 624.2192 Temp = 287.6547
PotEng = -3958.7623 E_bond = 0.8576 E_angle = 1.6442
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7985
E_coul = 14986.8446 E_long = -19659.9072 Press = -229.0653
Volume = 10881.8489
SHAKE stats (type/ave/delta) on step 57000
3 1.00011 1.03275e-05
4 109.47 0.000835473
---------------- Step 57000 ----- CPU = 167.2390 (sec) ----------------
TotEng = -3390.7280 KinEng = 650.8885 Temp = 299.9445
PotEng = -4041.6165 E_bond = 1.4652 E_angle = 1.8992
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0905
E_coul = 14885.0955 E_long = -19660.1669 Press = -166.0283
Volume = 10589.8249
SHAKE stats (type/ave/delta) on step 58000
3 1.00007 1.02884e-05
4 109.47 0.0010975
---------------- Step 58000 ----- CPU = 170.3894 (sec) ----------------
TotEng = -3337.4656 KinEng = 657.2951 Temp = 302.8968
PotEng = -3994.7607 E_bond = 0.3471 E_angle = 1.3346
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8820
E_coul = 14901.8163 E_long = -19660.1408 Press = -91.4504
Volume = 11140.1770
SHAKE stats (type/ave/delta) on step 59000
3 0.999941 9.6267e-06
4 109.47 0.00112976
---------------- Step 59000 ----- CPU = 173.4503 (sec) ----------------
TotEng = -3370.1232 KinEng = 659.8390 Temp = 304.0691
PotEng = -4029.9622 E_bond = 0.8438 E_angle = 1.3560
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.9209
E_coul = 14843.3799 E_long = -19660.4629 Press = 864.3597
Volume = 10681.7513
SHAKE stats (type/ave/delta) on step 60000
3 0.999926 4.63288e-06
4 109.47 0.000460512
---------------- Step 60000 ----- CPU = 176.5971 (sec) ----------------
TotEng = -3390.3305 KinEng = 642.5182 Temp = 296.0873
PotEng = -4032.8487 E_bond = 0.2577 E_angle = 1.4901
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.0456
E_coul = 14907.8151 E_long = -19656.4572 Press = -217.6336
Volume = 10564.7710
SHAKE stats (type/ave/delta) on step 61000
3 1.00001 5.58627e-06
4 109.47 0.000603801
---------------- Step 61000 ----- CPU = 179.7474 (sec) ----------------
TotEng = -3369.1902 KinEng = 668.5092 Temp = 308.0645
PotEng = -4037.6993 E_bond = 1.0182 E_angle = 3.0614
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.8993
E_coul = 14821.0602 E_long = -19662.7384 Press = 843.3558
Volume = 10791.4162
SHAKE stats (type/ave/delta) on step 62000
3 0.999931 4.03496e-06
4 109.47 0.000434928
---------------- Step 62000 ----- CPU = 182.8353 (sec) ----------------
TotEng = -3351.7228 KinEng = 634.6939 Temp = 292.4817
PotEng = -3986.4168 E_bond = 1.1030 E_angle = 3.2862
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8174
E_coul = 14901.7631 E_long = -19659.3864 Press = 301.3658
Volume = 10990.3014
SHAKE stats (type/ave/delta) on step 63000
3 0.999909 6.01263e-06
4 109.47 0.000764962
---------------- Step 63000 ----- CPU = 185.8061 (sec) ----------------
TotEng = -3367.2162 KinEng = 670.1258 Temp = 308.8095
PotEng = -4037.3420 E_bond = 1.5833 E_angle = 1.9585
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.3129
E_coul = 14912.3702 E_long = -19659.5669 Press = -998.1518
Volume = 10820.9797
SHAKE stats (type/ave/delta) on step 64000
3 0.999977 5.55224e-06
4 109.47 0.000547173
---------------- Step 64000 ----- CPU = 188.6703 (sec) ----------------
TotEng = -3292.6783 KinEng = 662.2727 Temp = 305.1906
PotEng = -3954.9510 E_bond = 1.1395 E_angle = 3.8814
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.1356
E_coul = 14907.2870 E_long = -19660.3944 Press = 1738.3671
Volume = 10718.2299
SHAKE stats (type/ave/delta) on step 65000
3 1.00006 5.48297e-06
4 109.47 0.000483875
---------------- Step 65000 ----- CPU = 191.6239 (sec) ----------------
TotEng = -3339.0803 KinEng = 677.6284 Temp = 312.2669
PotEng = -4016.7088 E_bond = 2.4890 E_angle = 2.4881
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.3601
E_coul = 14861.3550 E_long = -19659.4009 Press = 354.3678
Volume = 10900.0890
SHAKE stats (type/ave/delta) on step 66000
3 1.00005 4.7489e-06
4 109.47 0.000395266
---------------- Step 66000 ----- CPU = 194.5529 (sec) ----------------
TotEng = -3385.0828 KinEng = 655.9281 Temp = 302.2669
PotEng = -4041.0109 E_bond = 1.5511 E_angle = 2.1100
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.0098
E_coul = 14828.8434 E_long = -19659.5251 Press = 592.2411
Volume = 10770.4237
SHAKE stats (type/ave/delta) on step 67000
3 0.999986 3.77384e-06
4 109.47 0.000400209
---------------- Step 67000 ----- CPU = 197.3690 (sec) ----------------
TotEng = -3382.7786 KinEng = 664.2881 Temp = 306.1193
PotEng = -4047.0667 E_bond = 1.3262 E_angle = 1.2240
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.7805
E_coul = 14782.2897 E_long = -19658.6871 Press = 1807.6452
Volume = 10514.1272
SHAKE stats (type/ave/delta) on step 68000
3 0.99988 6.01839e-06
4 109.47 0.000411387
---------------- Step 68000 ----- CPU = 200.2058 (sec) ----------------
TotEng = -3370.2543 KinEng = 663.9050 Temp = 305.9428
PotEng = -4034.1593 E_bond = 1.4393 E_angle = 2.6668
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.0300
E_coul = 14883.0350 E_long = -19658.3304 Press = -268.5540
Volume = 10980.3263
SHAKE stats (type/ave/delta) on step 69000
3 0.999951 4.44381e-06
4 109.47 0.000366935
---------------- Step 69000 ----- CPU = 203.0694 (sec) ----------------
TotEng = -3390.9958 KinEng = 681.7337 Temp = 314.1587
PotEng = -4072.7295 E_bond = 0.7619 E_angle = 3.1090
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5398
E_coul = 14833.6399 E_long = -19660.7801 Press = -504.2415
Volume = 10925.9751
SHAKE stats (type/ave/delta) on step 70000
3 1.00003 4.19939e-06
4 109.47 0.000356073
---------------- Step 70000 ----- CPU = 205.9112 (sec) ----------------
TotEng = -3379.7375 KinEng = 658.8177 Temp = 303.5985
PotEng = -4038.5553 E_bond = 1.0195 E_angle = 1.4803
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.2792
E_coul = 14905.8592 E_long = -19659.1934 Press = -919.1047
Volume = 10891.0907
SHAKE stats (type/ave/delta) on step 71000
3 0.999908 3.66752e-06
4 109.47 0.000381279
---------------- Step 71000 ----- CPU = 208.7467 (sec) ----------------
TotEng = -3359.3617 KinEng = 653.3612 Temp = 301.0840
PotEng = -4012.7229 E_bond = 1.3706 E_angle = 2.2529
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1443
E_coul = 14900.9456 E_long = -19661.4362 Press = 54.9156
Volume = 10868.9366
SHAKE stats (type/ave/delta) on step 72000
3 1.00011 6.03369e-06
4 109.47 0.000558464
---------------- Step 72000 ----- CPU = 211.6012 (sec) ----------------
TotEng = -3391.0775 KinEng = 642.0660 Temp = 295.8789
PotEng = -4033.1435 E_bond = 0.5990 E_angle = 2.3885
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.2920
E_coul = 14896.2986 E_long = -19657.7216 Press = -896.9919
Volume = 11124.8871
SHAKE stats (type/ave/delta) on step 73000
3 0.999931 6.60043e-06
4 109.47 0.000744177
---------------- Step 73000 ----- CPU = 214.5803 (sec) ----------------
TotEng = -3419.4780 KinEng = 622.2873 Temp = 286.7644
PotEng = -4041.7653 E_bond = 1.9217 E_angle = 2.2575
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3724
E_coul = 14880.3850 E_long = -19659.7018 Press = -648.2545
Volume = 10949.0891
SHAKE stats (type/ave/delta) on step 74000
3 0.999987 6.60496e-06
4 109.47 0.000500983
---------------- Step 74000 ----- CPU = 217.5083 (sec) ----------------
TotEng = -3343.5185 KinEng = 643.2276 Temp = 296.4142
PotEng = -3986.7461 E_bond = 0.5411 E_angle = 3.6728
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1006
E_coul = 14901.2164 E_long = -19658.2769 Press = 211.2146
Volume = 11056.1398
SHAKE stats (type/ave/delta) on step 75000
3 1.00005 7.70665e-06
4 109.47 0.000785802
---------------- Step 75000 ----- CPU = 220.3156 (sec) ----------------
TotEng = -3375.3922 KinEng = 632.2596 Temp = 291.3599
PotEng = -4007.6518 E_bond = 1.1306 E_angle = 4.6072
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7772
E_coul = 14893.4927 E_long = -19659.6595 Press = 458.0887
Volume = 10804.8698
SHAKE stats (type/ave/delta) on step 76000
3 0.999966 7.02453e-06
4 109.47 0.000497616
---------------- Step 76000 ----- CPU = 223.1703 (sec) ----------------
TotEng = -3345.8419 KinEng = 661.6834 Temp = 304.9191
PotEng = -4007.5253 E_bond = 0.5404 E_angle = 4.4979
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5116
E_coul = 14899.0431 E_long = -19660.1183 Press = 97.3733
Volume = 10882.5418
SHAKE stats (type/ave/delta) on step 77000
3 0.999954 1.25352e-05
4 109.47 0.00123194
---------------- Step 77000 ----- CPU = 225.9707 (sec) ----------------
TotEng = -3354.1483 KinEng = 673.1688 Temp = 310.2118
PotEng = -4027.3171 E_bond = 2.8039 E_angle = 4.0007
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.8855
E_coul = 14863.6740 E_long = -19658.6812 Press = 65.4041
Volume = 10833.5571
SHAKE stats (type/ave/delta) on step 78000
3 1.00008 5.70919e-06
4 109.47 0.000458341
---------------- Step 78000 ----- CPU = 228.7808 (sec) ----------------
TotEng = -3336.5104 KinEng = 683.1153 Temp = 314.7954
PotEng = -4019.6257 E_bond = 2.5661 E_angle = 4.0015
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.4277
E_coul = 14908.0983 E_long = -19659.7195 Press = -287.0130
Volume = 10886.6340
SHAKE stats (type/ave/delta) on step 79000
3 0.999942 7.96031e-06
4 109.47 0.00066996
---------------- Step 79000 ----- CPU = 231.6517 (sec) ----------------
TotEng = -3356.4817 KinEng = 661.5037 Temp = 304.8363
PotEng = -4017.9855 E_bond = 1.0979 E_angle = 2.0928
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.8026
E_coul = 14875.7329 E_long = -19661.7117 Press = 112.5470
Volume = 10995.2732
SHAKE stats (type/ave/delta) on step 80000
3 1.00011 7.74404e-06
4 109.47 0.000602193
---------------- Step 80000 ----- CPU = 234.4208 (sec) ----------------
TotEng = -3442.4431 KinEng = 626.7982 Temp = 288.8431
PotEng = -4069.2413 E_bond = 1.6617 E_angle = 4.2739
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.4263
E_coul = 14805.1285 E_long = -19659.7317 Press = -278.1626
Volume = 10805.8499
SHAKE stats (type/ave/delta) on step 81000
3 1.00017 6.43686e-06
4 109.47 0.000506677
---------------- Step 81000 ----- CPU = 237.1994 (sec) ----------------
TotEng = -3367.4379 KinEng = 675.9822 Temp = 311.5083
PotEng = -4043.4201 E_bond = 0.9900 E_angle = 1.8576
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9739
E_coul = 14854.8992 E_long = -19660.1409 Press = 76.1338
Volume = 10832.8260
SHAKE stats (type/ave/delta) on step 82000
3 1.00005 9.67662e-06
4 109.47 0.00106186
---------------- Step 82000 ----- CPU = 239.9541 (sec) ----------------
TotEng = -3388.4672 KinEng = 659.1247 Temp = 303.7399
PotEng = -4047.5919 E_bond = 1.0523 E_angle = 3.3657
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.0183
E_coul = 14852.4587 E_long = -19659.4869 Press = 13.2009
Volume = 10812.8999
SHAKE stats (type/ave/delta) on step 83000
3 0.999912 5.91369e-06
4 109.47 0.000627753
---------------- Step 83000 ----- CPU = 242.8133 (sec) ----------------
TotEng = -3337.6764 KinEng = 655.7515 Temp = 302.1855
PotEng = -3993.4279 E_bond = 0.5742 E_angle = 4.0758
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4161
E_coul = 14870.5484 E_long = -19661.0424 Press = 958.2162
Volume = 10872.4107
SHAKE stats (type/ave/delta) on step 84000
3 0.99991 3.73204e-06
4 109.47 0.000349847
---------------- Step 84000 ----- CPU = 245.8338 (sec) ----------------
TotEng = -3320.3801 KinEng = 640.1459 Temp = 294.9941
PotEng = -3960.5261 E_bond = 1.0264 E_angle = 3.1086
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.6718
E_coul = 15011.2256 E_long = -19659.5585 Press = -843.6783
Volume = 10787.3659
SHAKE stats (type/ave/delta) on step 85000
3 1.00002 4.27872e-06
4 109.47 0.000376378
---------------- Step 85000 ----- CPU = 248.6598 (sec) ----------------
TotEng = -3366.4762 KinEng = 638.7966 Temp = 294.3723
PotEng = -4005.2728 E_bond = 1.8317 E_angle = 4.3800
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3302
E_coul = 14910.5579 E_long = -19662.3726 Press = 244.3956
Volume = 10790.5075
SHAKE stats (type/ave/delta) on step 86000
3 1.00008 1.10817e-05
4 109.47 0.000614518
---------------- Step 86000 ----- CPU = 251.4013 (sec) ----------------
TotEng = -3403.3736 KinEng = 633.1673 Temp = 291.7782
PotEng = -4036.5409 E_bond = 0.9273 E_angle = 4.0695
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.9221
E_coul = 14844.2336 E_long = -19661.6935 Press = 700.0493
Volume = 10779.4680
SHAKE stats (type/ave/delta) on step 87000
3 0.999946 6.04884e-06
4 109.47 0.00066851
---------------- Step 87000 ----- CPU = 254.1488 (sec) ----------------
TotEng = -3351.2234 KinEng = 665.5638 Temp = 306.7073
PotEng = -4016.7872 E_bond = 2.4106 E_angle = 2.5314
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6256
E_coul = 14885.3424 E_long = -19659.6973 Press = -82.3486
Volume = 10766.5383
SHAKE stats (type/ave/delta) on step 88000
3 0.999991 9.52229e-06
4 109.47 0.000974477
---------------- Step 88000 ----- CPU = 256.9962 (sec) ----------------
TotEng = -3438.2806 KinEng = 618.9605 Temp = 285.2313
PotEng = -4057.2411 E_bond = 0.6562 E_angle = 2.3070
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2065
E_coul = 14891.8205 E_long = -19660.2312 Press = -1184.0076
Volume = 10674.2701
SHAKE stats (type/ave/delta) on step 89000
3 1.00002 9.43534e-06
4 109.47 0.000858096
---------------- Step 89000 ----- CPU = 259.8293 (sec) ----------------
TotEng = -3365.1944 KinEng = 624.5524 Temp = 287.8082
PotEng = -3989.7468 E_bond = 1.9474 E_angle = 4.3520
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9670
E_coul = 14933.9927 E_long = -19662.0059 Press = 31.7566
Volume = 10916.8486
SHAKE stats (type/ave/delta) on step 90000
3 1.00001 3.52587e-06
4 109.47 0.000387209
---------------- Step 90000 ----- CPU = 262.5968 (sec) ----------------
TotEng = -3388.2827 KinEng = 668.1250 Temp = 307.8875
PotEng = -4056.4077 E_bond = 1.9648 E_angle = 5.2332
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7976
E_coul = 14832.2148 E_long = -19659.6180 Press = 171.5042
Volume = 10791.0870
SHAKE stats (type/ave/delta) on step 91000
3 0.999971 3.52857e-06
4 109.47 0.000377776
---------------- Step 91000 ----- CPU = 265.3992 (sec) ----------------
TotEng = -3351.6573 KinEng = 633.8273 Temp = 292.0823
PotEng = -3985.4846 E_bond = 3.2857 E_angle = 3.0834
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7161
E_coul = 14982.8329 E_long = -19658.4027 Press = -1741.3381
Volume = 11066.6776
SHAKE stats (type/ave/delta) on step 92000
3 1.00004 4.32131e-06
4 109.47 0.000461226
---------------- Step 92000 ----- CPU = 268.1270 (sec) ----------------
TotEng = -3326.8005 KinEng = 643.9907 Temp = 296.7659
PotEng = -3970.7912 E_bond = 1.9040 E_angle = 3.8437
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5334
E_coul = 14977.5207 E_long = -19658.5931 Press = -1108.3820
Volume = 11252.5644
SHAKE stats (type/ave/delta) on step 93000
3 1.00001 6.43751e-06
4 109.47 0.000466217
---------------- Step 93000 ----- CPU = 270.9105 (sec) ----------------
TotEng = -3352.7052 KinEng = 659.4177 Temp = 303.8749
PotEng = -4012.1228 E_bond = 4.7532 E_angle = 2.4779
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2393
E_coul = 14874.8865 E_long = -19658.4798 Press = 66.1746
Volume = 11053.4617
SHAKE stats (type/ave/delta) on step 94000
3 0.999964 9.13825e-06
4 109.47 0.000798812
---------------- Step 94000 ----- CPU = 274.2486 (sec) ----------------
TotEng = -3408.0341 KinEng = 605.3997 Temp = 278.9822
PotEng = -4013.4338 E_bond = 0.7741 E_angle = 3.4508
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.9351
E_coul = 14873.2172 E_long = -19658.8110 Press = 564.6293
Volume = 10624.2703
SHAKE stats (type/ave/delta) on step 95000
3 0.999935 4.03202e-06
4 109.47 0.000377486
---------------- Step 95000 ----- CPU = 277.0206 (sec) ----------------
TotEng = -3345.5178 KinEng = 671.3230 Temp = 309.3612
PotEng = -4016.8408 E_bond = 3.5254 E_angle = 4.6035
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0920
E_coul = 14862.7889 E_long = -19660.8507 Press = 161.8693
Volume = 10856.8671
SHAKE stats (type/ave/delta) on step 96000
3 0.999908 4.47483e-06
4 109.47 0.000392611
---------------- Step 96000 ----- CPU = 279.6937 (sec) ----------------
TotEng = -3390.7329 KinEng = 664.6654 Temp = 306.2932
PotEng = -4055.3983 E_bond = 1.3653 E_angle = 3.1299
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.7385
E_coul = 14921.4506 E_long = -19660.0826 Press = -1391.7038
Volume = 10758.2089
SHAKE stats (type/ave/delta) on step 97000
3 0.999855 5.2302e-06
4 109.47 0.000459865
---------------- Step 97000 ----- CPU = 282.3838 (sec) ----------------
TotEng = -3339.9658 KinEng = 658.7649 Temp = 303.5741
PotEng = -3998.7306 E_bond = 2.2020 E_angle = 3.6450
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.4186
E_coul = 14926.9363 E_long = -19660.9324 Press = 304.0532
Volume = 10676.5499
SHAKE stats (type/ave/delta) on step 98000
3 0.999928 5.23855e-06
4 109.47 0.000443545
---------------- Step 98000 ----- CPU = 285.0505 (sec) ----------------
TotEng = -3375.8400 KinEng = 626.0695 Temp = 288.5074
PotEng = -4001.9096 E_bond = 1.6205 E_angle = 4.8057
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.4547
E_coul = 14904.8410 E_long = -19659.6315 Press = -355.9916
Volume = 10957.6490
SHAKE stats (type/ave/delta) on step 99000
3 0.999911 5.61094e-06
4 109.47 0.000472394
---------------- Step 99000 ----- CPU = 287.7373 (sec) ----------------
TotEng = -3286.2356 KinEng = 684.2765 Temp = 315.3305
PotEng = -3970.5121 E_bond = 2.3025 E_angle = 4.7437
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6147
E_coul = 14946.4765 E_long = -19660.6495 Press = 142.4460
Volume = 10901.3581
SHAKE stats (type/ave/delta) on step 100000
3 0.999913 6.96987e-06
4 109.47 0.000494755
---------------- Step 100000 ----- CPU = 290.4410 (sec) ----------------
TotEng = -3396.9617 KinEng = 622.0571 Temp = 286.6583
PotEng = -4019.0187 E_bond = 2.6919 E_angle = 7.0847
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1857
E_coul = 14888.8428 E_long = -19659.8239 Press = 24.6912
Volume = 10704.0396
SHAKE stats (type/ave/delta) on step 101000
3 1.00007 3.87732e-06
4 109.47 0.000393067
---------------- Step 101000 ----- CPU = 293.1825 (sec) ----------------
TotEng = -3311.9902 KinEng = 695.9493 Temp = 320.7095
PotEng = -4007.9395 E_bond = 0.6645 E_angle = 2.5022
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.5387
E_coul = 14919.8585 E_long = -19656.5034 Press = -476.5211
Volume = 10921.0744
SHAKE stats (type/ave/delta) on step 102000
3 0.999911 5.26733e-06
4 109.47 0.000471253
---------------- Step 102000 ----- CPU = 295.8591 (sec) ----------------
TotEng = -3354.4164 KinEng = 675.0068 Temp = 311.0588
PotEng = -4029.4232 E_bond = 2.7924 E_angle = 5.2843
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5428
E_coul = 14872.4299 E_long = -19660.4726 Press = -261.0600
Volume = 10749.6659
SHAKE stats (type/ave/delta) on step 103000
3 1.00008 4.92492e-06
4 109.47 0.000416113
---------------- Step 103000 ----- CPU = 298.5575 (sec) ----------------
TotEng = -3363.9650 KinEng = 645.5700 Temp = 297.4936
PotEng = -4009.5350 E_bond = 2.6438 E_angle = 4.5249
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4488
E_coul = 14888.2573 E_long = -19661.4098 Press = 276.5061
Volume = 10912.4986
SHAKE stats (type/ave/delta) on step 104000
3 0.999936 6.34689e-06
4 109.47 0.00054709
---------------- Step 104000 ----- CPU = 301.3323 (sec) ----------------
TotEng = -3362.9793 KinEng = 634.2458 Temp = 292.2752
PotEng = -3997.2250 E_bond = 3.8252 E_angle = 4.1346
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5677
E_coul = 14915.9407 E_long = -19658.6933 Press = 206.2614
Volume = 10860.5882
SHAKE stats (type/ave/delta) on step 105000
3 1.00001 3.61056e-06
4 109.47 0.000378617
---------------- Step 105000 ----- CPU = 304.6145 (sec) ----------------
TotEng = -3446.9831 KinEng = 599.9216 Temp = 276.4578
PotEng = -4046.9047 E_bond = 1.8940 E_angle = 4.2081
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 864.1058
E_coul = 14744.2831 E_long = -19661.3956 Press = 2090.1075
Volume = 10701.0421
SHAKE stats (type/ave/delta) on step 106000
3 0.999955 4.21116e-06
4 109.47 0.000393767
---------------- Step 106000 ----- CPU = 307.4685 (sec) ----------------
TotEng = -3312.3721 KinEng = 670.2665 Temp = 308.8743
PotEng = -3982.6386 E_bond = 0.6051 E_angle = 3.8661
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2132
E_coul = 14934.1196 E_long = -19660.4426 Press = -253.3531
Volume = 11099.8774
SHAKE stats (type/ave/delta) on step 107000
3 0.999958 9.64252e-06
4 109.47 0.000698042
---------------- Step 107000 ----- CPU = 310.2127 (sec) ----------------
TotEng = -3340.6099 KinEng = 633.5490 Temp = 291.9541
PotEng = -3974.1589 E_bond = 3.1355 E_angle = 4.1361
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9873
E_coul = 14904.3093 E_long = -19660.7272 Press = 777.8807
Volume = 11021.2802
SHAKE stats (type/ave/delta) on step 108000
3 1.00006 4.61522e-06
4 109.47 0.000393995
---------------- Step 108000 ----- CPU = 313.0132 (sec) ----------------
TotEng = -3325.0299 KinEng = 665.7369 Temp = 306.7870
PotEng = -3990.7669 E_bond = 2.1617 E_angle = 4.0604
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.1579
E_coul = 14921.8908 E_long = -19660.0376 Press = 79.2675
Volume = 10822.2160
SHAKE stats (type/ave/delta) on step 109000
3 0.99995 6.20428e-06
4 109.47 0.000435526
---------------- Step 109000 ----- CPU = 315.8011 (sec) ----------------
TotEng = -3386.3455 KinEng = 665.5829 Temp = 306.7160
PotEng = -4051.9284 E_bond = 1.3815 E_angle = 2.8949
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.8467
E_coul = 14798.3562 E_long = -19657.4078 Press = 570.7214
Volume = 10725.0016
SHAKE stats (type/ave/delta) on step 110000
3 1.00009 6.74913e-06
4 109.47 0.000611888
---------------- Step 110000 ----- CPU = 318.5827 (sec) ----------------
TotEng = -3397.5618 KinEng = 634.7381 Temp = 292.5020
PotEng = -4032.2999 E_bond = 1.6777 E_angle = 3.4540
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.3089
E_coul = 14850.0079 E_long = -19661.7484 Press = 277.8849
Volume = 10799.5067
SHAKE stats (type/ave/delta) on step 111000
3 1.00002 5.88048e-06
4 109.47 0.000504672
---------------- Step 111000 ----- CPU = 321.3738 (sec) ----------------
TotEng = -3402.2163 KinEng = 657.1322 Temp = 302.8217
PotEng = -4059.3484 E_bond = 2.0552 E_angle = 3.9394
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5192
E_coul = 14850.4966 E_long = -19660.3588 Press = -876.2498
Volume = 11047.4068
SHAKE stats (type/ave/delta) on step 112000
3 1.00008 9.62635e-06
4 109.47 0.000917425
---------------- Step 112000 ----- CPU = 324.0956 (sec) ----------------
TotEng = -3328.6042 KinEng = 674.8829 Temp = 311.0017
PotEng = -4003.4871 E_bond = 2.1869 E_angle = 2.5629
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.4759
E_coul = 14913.0277 E_long = -19658.7406 Press = -390.7045
Volume = 10873.3040
SHAKE stats (type/ave/delta) on step 113000
3 0.999982 5.64973e-06
4 109.47 0.000449285
---------------- Step 113000 ----- CPU = 326.9345 (sec) ----------------
TotEng = -3370.9944 KinEng = 647.0499 Temp = 298.1756
PotEng = -4018.0443 E_bond = 1.4842 E_angle = 2.0863
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7440
E_coul = 14911.8733 E_long = -19661.2320 Press = -546.1345
Volume = 10779.2610
SHAKE stats (type/ave/delta) on step 114000
3 0.999933 8.20769e-06
4 109.47 0.000600087
---------------- Step 114000 ----- CPU = 329.7285 (sec) ----------------
TotEng = -3414.3698 KinEng = 618.8380 Temp = 285.1749
PotEng = -4033.2077 E_bond = 1.5680 E_angle = 1.3046
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1287
E_coul = 14859.4061 E_long = -19659.6152 Press = 30.5337
Volume = 10954.8189
SHAKE stats (type/ave/delta) on step 115000
3 1.00006 6.40936e-06
4 109.47 0.000576714
---------------- Step 115000 ----- CPU = 332.5067 (sec) ----------------
TotEng = -3495.8845 KinEng = 601.8524 Temp = 277.3475
PotEng = -4097.7369 E_bond = 3.9768 E_angle = 2.3358
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.0190
E_coul = 14741.8166 E_long = -19660.8850 Press = 992.9492
Volume = 10710.3115
SHAKE stats (type/ave/delta) on step 116000
3 0.999928 3.63058e-06
4 109.47 0.00034768
---------------- Step 116000 ----- CPU = 335.5405 (sec) ----------------
TotEng = -3374.0280 KinEng = 636.8764 Temp = 293.4874
PotEng = -4010.9045 E_bond = 2.5428 E_angle = 2.5664
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9978
E_coul = 14859.3955 E_long = -19659.4070 Press = 913.0347
Volume = 10810.8144
SHAKE stats (type/ave/delta) on step 117000
3 1.00003 2.30345e-05
4 109.47 0.00192538
---------------- Step 117000 ----- CPU = 338.6950 (sec) ----------------
TotEng = -3313.4664 KinEng = 662.3516 Temp = 305.2270
PotEng = -3975.8180 E_bond = 6.1516 E_angle = 3.8757
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5778
E_coul = 14942.2895 E_long = -19659.7127 Press = -995.3307
Volume = 10987.5686
SHAKE stats (type/ave/delta) on step 118000
3 0.999996 7.19004e-06
4 109.47 0.000630781
---------------- Step 118000 ----- CPU = 341.8063 (sec) ----------------
TotEng = -3298.2968 KinEng = 691.5002 Temp = 318.6593
PotEng = -3989.7970 E_bond = 1.8073 E_angle = 3.1058
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.3213
E_coul = 14992.3046 E_long = -19660.3361 Press = -1652.6538
Volume = 10921.7065
SHAKE stats (type/ave/delta) on step 119000
3 1.00011 6.89618e-06
4 109.47 0.000739825
---------------- Step 119000 ----- CPU = 344.8248 (sec) ----------------
TotEng = -3417.6541 KinEng = 650.9703 Temp = 299.9822
PotEng = -4068.6244 E_bond = 3.6531 E_angle = 2.7789
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6714
E_coul = 14856.2699 E_long = -19661.9978 Press = -692.8759
Volume = 10994.6875
SHAKE stats (type/ave/delta) on step 120000
3 1.00001 3.72269e-06
4 109.47 0.000416404
---------------- Step 120000 ----- CPU = 347.8855 (sec) ----------------
TotEng = -3280.8090 KinEng = 668.2423 Temp = 307.9416
PotEng = -3949.0513 E_bond = 1.4871 E_angle = 3.4656
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9338
E_coul = 15003.3635 E_long = -19658.3014 Press = -417.3395
Volume = 10984.9811
SHAKE stats (type/ave/delta) on step 121000
3 1.00012 5.83072e-06
4 109.47 0.000483232
---------------- Step 121000 ----- CPU = 350.9520 (sec) ----------------
TotEng = -3394.8730 KinEng = 671.3578 Temp = 309.3772
PotEng = -4066.2308 E_bond = 6.6625 E_angle = 3.0837
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.2210
E_coul = 14766.3283 E_long = -19663.5263 Press = 691.1164
Volume = 10797.7869
SHAKE stats (type/ave/delta) on step 122000
3 0.999999 8.86904e-06
4 109.47 0.000950445
---------------- Step 122000 ----- CPU = 354.0047 (sec) ----------------
TotEng = -3322.2776 KinEng = 696.0282 Temp = 320.7459
PotEng = -4018.3058 E_bond = 0.6129 E_angle = 4.1104
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9645
E_coul = 14873.3232 E_long = -19660.3168 Press = 647.5424
Volume = 10750.0603
SHAKE stats (type/ave/delta) on step 123000
3 1.00003 3.9816e-06
4 109.47 0.000457901
---------------- Step 123000 ----- CPU = 357.0446 (sec) ----------------
TotEng = -3367.5255 KinEng = 668.9146 Temp = 308.2513
PotEng = -4036.4401 E_bond = 3.2097 E_angle = 3.4247
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7759
E_coul = 14832.8292 E_long = -19661.6797 Press = 1192.2157
Volume = 10606.5657
SHAKE stats (type/ave/delta) on step 124000
3 0.999916 5.01957e-06
4 109.47 0.000410395
---------------- Step 124000 ----- CPU = 360.0607 (sec) ----------------
TotEng = -3344.2282 KinEng = 651.6431 Temp = 300.2922
PotEng = -3995.8713 E_bond = 0.9952 E_angle = 4.9049
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9570
E_coul = 14935.4349 E_long = -19661.1633 Press = -675.3936
Volume = 10973.2576
SHAKE stats (type/ave/delta) on step 125000
3 0.999871 1.11664e-05
4 109.47 0.000767423
---------------- Step 125000 ----- CPU = 363.1556 (sec) ----------------
TotEng = -3399.9429 KinEng = 624.1474 Temp = 287.6216
PotEng = -4024.0904 E_bond = 3.2131 E_angle = 5.2519
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.5039
E_coul = 14882.1988 E_long = -19661.2581 Press = -362.3505
Volume = 10860.2947
SHAKE stats (type/ave/delta) on step 126000
3 1.00008 4.35923e-06
4 109.47 0.000435403
---------------- Step 126000 ----- CPU = 366.1733 (sec) ----------------
TotEng = -3419.4937 KinEng = 651.6097 Temp = 300.2768
PotEng = -4071.1034 E_bond = 0.9498 E_angle = 3.0348
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.0406
E_coul = 14851.4476 E_long = -19660.5763 Press = -318.1974
Volume = 10639.9537
SHAKE stats (type/ave/delta) on step 127000
3 1.00016 6.10133e-06
4 109.47 0.000495013
---------------- Step 127000 ----- CPU = 368.9568 (sec) ----------------
TotEng = -3377.0798 KinEng = 654.2036 Temp = 301.4722
PotEng = -4031.2834 E_bond = 2.7114 E_angle = 4.5803
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7183
E_coul = 14824.3052 E_long = -19660.5987 Press = 1213.6665
Volume = 10897.2392
SHAKE stats (type/ave/delta) on step 128000
3 1.00008 1.00763e-05
4 109.47 0.000935974
---------------- Step 128000 ----- CPU = 371.7455 (sec) ----------------
TotEng = -3393.2483 KinEng = 636.8501 Temp = 293.4753
PotEng = -4030.0983 E_bond = 2.5258 E_angle = 3.2037
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2476
E_coul = 14870.7497 E_long = -19662.8252 Press = -33.2253
Volume = 10810.3717
SHAKE stats (type/ave/delta) on step 129000
3 0.999973 4.19415e-06
4 109.47 0.000387569
---------------- Step 129000 ----- CPU = 374.6385 (sec) ----------------
TotEng = -3383.3370 KinEng = 640.8549 Temp = 295.3208
PotEng = -4024.1919 E_bond = 1.6124 E_angle = 2.9204
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3684
E_coul = 14887.0488 E_long = -19658.1419 Press = -621.6505
Volume = 10870.4005
SHAKE stats (type/ave/delta) on step 130000
3 1.00007 3.78486e-06
4 109.47 0.00036072
---------------- Step 130000 ----- CPU = 377.4728 (sec) ----------------
TotEng = -3393.8695 KinEng = 658.2409 Temp = 303.3326
PotEng = -4052.1104 E_bond = 3.6074 E_angle = 4.9245
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.9998
E_coul = 14810.6764 E_long = -19660.3185 Press = 848.2091
Volume = 10817.6785
SHAKE stats (type/ave/delta) on step 131000
3 1 5.26629e-06
4 109.47 0.000484598
---------------- Step 131000 ----- CPU = 380.3035 (sec) ----------------
TotEng = -3314.3717 KinEng = 672.6307 Temp = 309.9638
PotEng = -3987.0024 E_bond = 0.8443 E_angle = 4.9260
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.8467
E_coul = 14955.1629 E_long = -19662.7823 Press = -638.2529
Volume = 10881.6356
SHAKE stats (type/ave/delta) on step 132000
3 1.00009 4.32837e-06
4 109.47 0.000384367
---------------- Step 132000 ----- CPU = 383.1233 (sec) ----------------
TotEng = -3387.6614 KinEng = 636.1996 Temp = 293.1755
PotEng = -4023.8610 E_bond = 4.1645 E_angle = 4.1172
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.6356
E_coul = 14880.4545 E_long = -19659.2327 Press = -677.9037
Volume = 10932.7864
SHAKE stats (type/ave/delta) on step 133000
3 1.00024 4.25521e-06
4 109.47 0.000406432
---------------- Step 133000 ----- CPU = 385.9476 (sec) ----------------
TotEng = -3394.1305 KinEng = 660.1601 Temp = 304.2171
PotEng = -4054.2906 E_bond = 2.3048 E_angle = 1.9608
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.5905
E_coul = 14810.6695 E_long = -19661.8162 Press = 592.7893
Volume = 10922.0717
SHAKE stats (type/ave/delta) on step 134000
3 0.999987 9.6304e-06
4 109.47 0.000963537
---------------- Step 134000 ----- CPU = 388.7510 (sec) ----------------
TotEng = -3420.5803 KinEng = 660.3900 Temp = 304.3230
PotEng = -4080.9703 E_bond = 4.1777 E_angle = 4.3306
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.9537
E_coul = 14788.2137 E_long = -19658.6460 Press = -138.3003
Volume = 10936.1568
SHAKE stats (type/ave/delta) on step 135000
3 1.00005 5.07398e-06
4 109.47 0.000527725
---------------- Step 135000 ----- CPU = 391.4779 (sec) ----------------
TotEng = -3336.2423 KinEng = 654.6788 Temp = 301.6912
PotEng = -3990.9210 E_bond = 3.3463 E_angle = 3.6145
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4699
E_coul = 14926.8046 E_long = -19661.1563 Press = -657.0292
Volume = 11006.4050
SHAKE stats (type/ave/delta) on step 136000
3 1.0001 4.19806e-06
4 109.47 0.000451176
---------------- Step 136000 ----- CPU = 394.2383 (sec) ----------------
TotEng = -3388.4359 KinEng = 653.3650 Temp = 301.0857
PotEng = -4041.8009 E_bond = 0.5374 E_angle = 5.3702
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.6845
E_coul = 14862.8362 E_long = -19658.2292 Press = -492.1541
Volume = 10937.3455
SHAKE stats (type/ave/delta) on step 137000
3 1.00011 4.31795e-06
4 109.47 0.000430235
---------------- Step 137000 ----- CPU = 397.1449 (sec) ----------------
TotEng = -3348.2206 KinEng = 679.5174 Temp = 313.1374
PotEng = -4027.7380 E_bond = 6.1422 E_angle = 4.0115
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4941
E_coul = 14863.7881 E_long = -19658.1738 Press = 657.2767
Volume = 10790.2599
SHAKE stats (type/ave/delta) on step 138000
3 0.999981 1.34491e-05
4 109.47 0.000907825
---------------- Step 138000 ----- CPU = 399.9022 (sec) ----------------
TotEng = -3454.8721 KinEng = 662.1925 Temp = 305.1537
PotEng = -4117.0646 E_bond = 1.2838 E_angle = 3.2208
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.8084
E_coul = 14807.2416 E_long = -19660.6191 Press = -953.5397
Volume = 10715.3228
SHAKE stats (type/ave/delta) on step 139000
3 0.999987 5.18549e-06
4 109.47 0.000427103
---------------- Step 139000 ----- CPU = 402.7023 (sec) ----------------
TotEng = -3279.7187 KinEng = 688.0330 Temp = 317.0616
PotEng = -3967.7518 E_bond = 4.2002 E_angle = 2.3988
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.5908
E_coul = 14953.9397 E_long = -19657.8813 Press = -703.1154
Volume = 11017.7035
SHAKE stats (type/ave/delta) on step 140000
3 1.00004 6.58531e-06
4 109.47 0.000531145
---------------- Step 140000 ----- CPU = 405.4403 (sec) ----------------
TotEng = -3360.0778 KinEng = 701.0110 Temp = 323.0421
PotEng = -4061.0888 E_bond = 1.7726 E_angle = 3.0473
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1335
E_coul = 14839.8152 E_long = -19661.8574 Press = 390.3087
Volume = 10683.2838
SHAKE stats (type/ave/delta) on step 141000
3 1.00009 6.39932e-06
4 109.47 0.000502806
---------------- Step 141000 ----- CPU = 408.2651 (sec) ----------------
TotEng = -3436.1130 KinEng = 623.2848 Temp = 287.2241
PotEng = -4059.3978 E_bond = 2.3714 E_angle = 3.1531
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5247
E_coul = 14832.8854 E_long = -19657.3323 Press = -97.5899
Volume = 10737.0048
SHAKE stats (type/ave/delta) on step 142000
3 0.999903 4.98918e-06
4 109.47 0.000519539
---------------- Step 142000 ----- CPU = 411.0304 (sec) ----------------
TotEng = -3391.3939 KinEng = 636.0923 Temp = 293.1261
PotEng = -4027.4863 E_bond = 2.3803 E_angle = 3.2620
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 830.0699
E_coul = 14797.1887 E_long = -19660.3871 Press = 1323.5003
Volume = 10890.0938
SHAKE stats (type/ave/delta) on step 143000
3 1.00007 5.49045e-06
4 109.47 0.000586214
---------------- Step 143000 ----- CPU = 413.7813 (sec) ----------------
TotEng = -3403.7951 KinEng = 652.1795 Temp = 300.5394
PotEng = -4055.9746 E_bond = 0.3781 E_angle = 2.0952
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7529
E_coul = 14820.8768 E_long = -19661.0777 Press = 514.8894
Volume = 10843.1666
SHAKE stats (type/ave/delta) on step 144000
3 1.00001 3.89858e-06
4 109.47 0.000385432
---------------- Step 144000 ----- CPU = 416.5255 (sec) ----------------
TotEng = -3348.7793 KinEng = 610.5846 Temp = 281.3715
PotEng = -3959.3639 E_bond = 2.7670 E_angle = 3.2757
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7164
E_coul = 14934.0335 E_long = -19660.1564 Press = 285.7944
Volume = 11195.6596
SHAKE stats (type/ave/delta) on step 145000
3 1.00004 1.11143e-05
4 109.47 0.000710027
---------------- Step 145000 ----- CPU = 419.2787 (sec) ----------------
TotEng = -3366.7825 KinEng = 663.4991 Temp = 305.7558
PotEng = -4030.2817 E_bond = 0.6107 E_angle = 1.5383
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.3616
E_coul = 14908.9917 E_long = -19659.7839 Press = -477.8017
Volume = 10743.5489
SHAKE stats (type/ave/delta) on step 146000
3 0.999967 4.17283e-06
4 109.47 0.000349364
---------------- Step 146000 ----- CPU = 422.0742 (sec) ----------------
TotEng = -3406.6421 KinEng = 622.3722 Temp = 286.8035
PotEng = -4029.0142 E_bond = 2.3503 E_angle = 1.4432
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3459
E_coul = 14865.1527 E_long = -19661.3064 Press = -81.3410
Volume = 10700.2869
SHAKE stats (type/ave/delta) on step 147000
3 1.00004 6.23928e-06
4 109.47 0.000575402
---------------- Step 147000 ----- CPU = 424.9273 (sec) ----------------
TotEng = -3358.9634 KinEng = 650.8788 Temp = 299.9401
PotEng = -4009.8422 E_bond = 1.1465 E_angle = 2.2949
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.9075
E_coul = 14899.1306 E_long = -19656.3217 Press = 303.2794
Volume = 10801.0390
SHAKE stats (type/ave/delta) on step 148000
3 1.00005 3.63649e-06
4 109.47 0.000374064
---------------- Step 148000 ----- CPU = 427.7562 (sec) ----------------
TotEng = -3331.9661 KinEng = 655.9377 Temp = 302.2713
PotEng = -3987.9038 E_bond = 1.6138 E_angle = 2.8048
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.7973
E_coul = 14903.3311 E_long = -19660.4507 Press = 554.2662
Volume = 10922.9907
SHAKE stats (type/ave/delta) on step 149000
3 1.00013 1.57867e-05
4 109.47 0.00156779
---------------- Step 149000 ----- CPU = 430.6150 (sec) ----------------
TotEng = -3361.0143 KinEng = 638.6898 Temp = 294.3231
PotEng = -3999.7041 E_bond = 3.0293 E_angle = 2.1948
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6280
E_coul = 14919.7514 E_long = -19658.3076 Press = -677.2225
Volume = 10963.1417
SHAKE stats (type/ave/delta) on step 150000
3 0.999892 9.01807e-06
4 109.47 0.00090011
---------------- Step 150000 ----- CPU = 433.4568 (sec) ----------------
TotEng = -3337.1051 KinEng = 645.9994 Temp = 297.6915
PotEng = -3983.1044 E_bond = 0.9927 E_angle = 2.5035
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9062
E_coul = 14977.3216 E_long = -19659.8284 Press = -998.9553
Volume = 10932.4991
SHAKE stats (type/ave/delta) on step 151000
3 1.00001 1.04155e-05
4 109.47 0.00116421
---------------- Step 151000 ----- CPU = 436.2796 (sec) ----------------
TotEng = -3366.4941 KinEng = 646.8977 Temp = 298.1054
PotEng = -4013.3917 E_bond = 2.2337 E_angle = 1.9227
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0372
E_coul = 14881.9602 E_long = -19658.5456 Press = -82.4569
Volume = 11278.5738
SHAKE stats (type/ave/delta) on step 152000
3 1.00011 6.73912e-06
4 109.47 0.000739635
---------------- Step 152000 ----- CPU = 439.0695 (sec) ----------------
TotEng = -3358.8031 KinEng = 632.7065 Temp = 291.5658
PotEng = -3991.5096 E_bond = 0.8479 E_angle = 3.2514
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4870
E_coul = 14913.0980 E_long = -19658.1938 Press = -94.3575
Volume = 10933.5095
SHAKE stats (type/ave/delta) on step 153000
3 1.00002 9.28389e-06
4 109.47 0.00106319
---------------- Step 153000 ----- CPU = 441.8476 (sec) ----------------
TotEng = -3322.0891 KinEng = 640.6446 Temp = 295.2239
PotEng = -3962.7338 E_bond = 2.0090 E_angle = 3.5121
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.2535
E_coul = 14962.5582 E_long = -19660.0665 Press = -766.5271
Volume = 11105.0047
SHAKE stats (type/ave/delta) on step 154000
3 1.00007 3.84743e-06
4 109.47 0.000390298
---------------- Step 154000 ----- CPU = 444.6146 (sec) ----------------
TotEng = -3336.1794 KinEng = 634.7696 Temp = 292.5165
PotEng = -3970.9490 E_bond = 0.5976 E_angle = 4.0289
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.2244
E_coul = 14975.9895 E_long = -19658.7893 Press = -630.4442
Volume = 11010.4875
SHAKE stats (type/ave/delta) on step 155000
3 1.00011 3.74624e-06
4 109.47 0.000377915
---------------- Step 155000 ----- CPU = 447.4201 (sec) ----------------
TotEng = -3359.3644 KinEng = 636.1437 Temp = 293.1497
PotEng = -3995.5081 E_bond = 2.5790 E_angle = 3.9699
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.5532
E_coul = 14929.9243 E_long = -19657.5345 Press = -463.4539
Volume = 11050.2078
SHAKE stats (type/ave/delta) on step 156000
3 0.999908 4.24867e-06
4 109.47 0.000410508
---------------- Step 156000 ----- CPU = 450.2599 (sec) ----------------
TotEng = -3374.1982 KinEng = 653.1318 Temp = 300.9783
PotEng = -4027.3299 E_bond = 1.5008 E_angle = 3.0005
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.0064
E_coul = 14831.5920 E_long = -19656.4297 Press = 432.4947
Volume = 10914.5452
SHAKE stats (type/ave/delta) on step 157000
3 1.00005 7.96652e-06
4 109.47 0.000583763
---------------- Step 157000 ----- CPU = 453.1238 (sec) ----------------
TotEng = -3321.8393 KinEng = 658.4472 Temp = 303.4277
PotEng = -3980.2866 E_bond = 2.1883 E_angle = 1.7379
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1372
E_coul = 14942.9870 E_long = -19662.3368 Press = -31.2892
Volume = 10831.6985
SHAKE stats (type/ave/delta) on step 158000
3 0.999986 8.19616e-06
4 109.47 0.00105104
---------------- Step 158000 ----- CPU = 456.1009 (sec) ----------------
TotEng = -3332.5639 KinEng = 676.5225 Temp = 311.7572
PotEng = -4009.0864 E_bond = 3.6872 E_angle = 2.1963
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.3403
E_coul = 14868.8494 E_long = -19660.1595 Press = 928.0474
Volume = 10837.1917
SHAKE stats (type/ave/delta) on step 159000
3 1 7.78193e-06
4 109.47 0.000577404
---------------- Step 159000 ----- CPU = 458.9435 (sec) ----------------
TotEng = -3399.4066 KinEng = 684.7182 Temp = 315.5340
PotEng = -4084.1247 E_bond = 0.7782 E_angle = 1.7012
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9302
E_coul = 14797.0264 E_long = -19658.5607 Press = 409.1778
Volume = 10550.5124
SHAKE stats (type/ave/delta) on step 160000
3 1.00002 7.13595e-06
4 109.47 0.000597131
---------------- Step 160000 ----- CPU = 461.8091 (sec) ----------------
TotEng = -3391.3312 KinEng = 657.9380 Temp = 303.1931
PotEng = -4049.2692 E_bond = 1.9939 E_angle = 2.6185
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.7801
E_coul = 14895.3845 E_long = -19659.0461 Press = -1162.8433
Volume = 10737.5778
SHAKE stats (type/ave/delta) on step 161000
3 0.999966 6.83235e-06
4 109.47 0.000797535
---------------- Step 161000 ----- CPU = 464.6462 (sec) ----------------
TotEng = -3359.8220 KinEng = 653.7544 Temp = 301.2652
PotEng = -4013.5765 E_bond = 3.1707 E_angle = 1.0356
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.7858
E_coul = 14843.0129 E_long = -19662.5815 Press = 1387.3917
Volume = 10736.8011
SHAKE stats (type/ave/delta) on step 162000
3 0.999928 1.16285e-05
4 109.47 0.000967873
---------------- Step 162000 ----- CPU = 467.4649 (sec) ----------------
TotEng = -3389.1338 KinEng = 629.9143 Temp = 290.2791
PotEng = -4019.0481 E_bond = 1.8854 E_angle = 1.9918
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.2794
E_coul = 14934.0600 E_long = -19660.2647 Press = -739.3613
Volume = 10828.9625
SHAKE stats (type/ave/delta) on step 163000
3 0.99996 1.19117e-05
4 109.47 0.00111141
---------------- Step 163000 ----- CPU = 470.3361 (sec) ----------------
TotEng = -3359.3468 KinEng = 663.6050 Temp = 305.8046
PotEng = -4022.9518 E_bond = 1.9972 E_angle = 2.8550
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9906
E_coul = 14900.6998 E_long = -19661.4944 Press = -601.9193
Volume = 10719.6658
SHAKE stats (type/ave/delta) on step 164000
3 1.00011 4.59021e-06
4 109.47 0.000433519
---------------- Step 164000 ----- CPU = 473.1813 (sec) ----------------
TotEng = -3381.7147 KinEng = 645.1355 Temp = 297.2934
PotEng = -4026.8502 E_bond = 3.3048 E_angle = 1.8025
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.2452
E_coul = 14852.9522 E_long = -19662.1549 Press = 447.6106
Volume = 10735.8703
SHAKE stats (type/ave/delta) on step 165000
3 0.999957 3.88014e-06
4 109.47 0.000452611
---------------- Step 165000 ----- CPU = 476.0140 (sec) ----------------
TotEng = -3373.3049 KinEng = 648.9734 Temp = 299.0620
PotEng = -4022.2783 E_bond = 1.4179 E_angle = 5.6884
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.9445
E_coul = 14870.0243 E_long = -19661.3534 Press = 643.9490
Volume = 10593.9170
SHAKE stats (type/ave/delta) on step 166000
3 1.00004 3.56161e-06
4 109.47 0.000380128
---------------- Step 166000 ----- CPU = 478.7729 (sec) ----------------
TotEng = -3371.0816 KinEng = 672.7190 Temp = 310.0045
PotEng = -4043.8006 E_bond = 3.7853 E_angle = 4.3805
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.1886
E_coul = 14816.8425 E_long = -19659.9976 Press = 737.3304
Volume = 10827.9619
SHAKE stats (type/ave/delta) on step 167000
3 0.999984 5.24415e-06
4 109.47 0.000473063
---------------- Step 167000 ----- CPU = 481.5921 (sec) ----------------
TotEng = -3375.1603 KinEng = 668.0290 Temp = 307.8433
PotEng = -4043.1893 E_bond = 1.3766 E_angle = 3.3827
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.4178
E_coul = 14826.1063 E_long = -19659.4728 Press = 333.3098
Volume = 10901.2392
SHAKE stats (type/ave/delta) on step 168000
3 0.999959 3.78728e-06
4 109.47 0.000356255
---------------- Step 168000 ----- CPU = 484.5041 (sec) ----------------
TotEng = -3271.8448 KinEng = 675.7699 Temp = 311.4104
PotEng = -3947.6146 E_bond = 1.6605 E_angle = 3.1445
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.4745
E_coul = 14990.5283 E_long = -19659.4224 Press = -649.8821
Volume = 11154.6398
SHAKE stats (type/ave/delta) on step 169000
3 1.00001 5.2443e-06
4 109.47 0.000549345
---------------- Step 169000 ----- CPU = 487.4203 (sec) ----------------
TotEng = -3406.8287 KinEng = 638.8282 Temp = 294.3868
PotEng = -4045.6569 E_bond = 3.4758 E_angle = 4.2149
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.8770
E_coul = 14820.5434 E_long = -19659.7679 Press = 451.0282
Volume = 10956.1334
SHAKE stats (type/ave/delta) on step 170000
3 0.999994 5.95582e-06
4 109.47 0.000485248
---------------- Step 170000 ----- CPU = 490.2189 (sec) ----------------
TotEng = -3373.1979 KinEng = 630.5830 Temp = 290.5873
PotEng = -4003.7809 E_bond = 1.8546 E_angle = 3.1629
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.3109
E_coul = 14914.6234 E_long = -19660.7327 Press = -295.7007
Volume = 11033.2100
SHAKE stats (type/ave/delta) on step 171000
3 1.00007 5.74627e-06
4 109.47 0.000478217
---------------- Step 171000 ----- CPU = 493.0045 (sec) ----------------
TotEng = -3376.6345 KinEng = 666.6413 Temp = 307.2038
PotEng = -4043.2758 E_bond = 1.7380 E_angle = 2.1979
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.5209
E_coul = 14801.7417 E_long = -19659.4743 Press = 729.0194
Volume = 10959.0037
SHAKE stats (type/ave/delta) on step 172000
3 1.00012 1.14642e-05
4 109.47 0.000967425
---------------- Step 172000 ----- CPU = 495.8187 (sec) ----------------
TotEng = -3374.3357 KinEng = 654.8660 Temp = 301.7774
PotEng = -4029.2017 E_bond = 1.5036 E_angle = 3.9766
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.5537
E_coul = 14913.0771 E_long = -19663.3127 Press = -736.8370
Volume = 10752.8507
SHAKE stats (type/ave/delta) on step 173000
3 1.00001 6.56029e-06
4 109.47 0.000635969
---------------- Step 173000 ----- CPU = 498.7069 (sec) ----------------
TotEng = -3389.5278 KinEng = 664.3654 Temp = 306.1550
PotEng = -4053.8932 E_bond = 2.1152 E_angle = 1.3228
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7913
E_coul = 14807.5413 E_long = -19662.6639 Press = 699.1520
Volume = 11008.2501
SHAKE stats (type/ave/delta) on step 174000
3 0.999959 4.46643e-06
4 109.47 0.000426321
---------------- Step 174000 ----- CPU = 501.5370 (sec) ----------------
TotEng = -3366.6312 KinEng = 660.3895 Temp = 304.3228
PotEng = -4027.0206 E_bond = 2.2211 E_angle = 3.1274
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.5374
E_coul = 14893.5765 E_long = -19661.4830 Press = -353.7406
Volume = 10949.3759
SHAKE stats (type/ave/delta) on step 175000
3 1.00006 6.02188e-06
4 109.47 0.000555384
---------------- Step 175000 ----- CPU = 504.2958 (sec) ----------------
TotEng = -3340.3695 KinEng = 683.4570 Temp = 314.9528
PotEng = -4023.8265 E_bond = 1.4370 E_angle = 2.3146
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.4190
E_coul = 14854.3908 E_long = -19658.3878 Press = 612.1355
Volume = 10780.8917
SHAKE stats (type/ave/delta) on step 176000
3 1.00006 4.95427e-06
4 109.47 0.000460893
---------------- Step 176000 ----- CPU = 507.0656 (sec) ----------------
TotEng = -3354.6619 KinEng = 635.6993 Temp = 292.9450
PotEng = -3990.3611 E_bond = 1.1150 E_angle = 0.9311
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.1701
E_coul = 14982.9770 E_long = -19658.5543 Press = -1488.9386
Volume = 11194.3994
SHAKE stats (type/ave/delta) on step 177000
3 0.999975 4.53779e-06
4 109.47 0.000474505
---------------- Step 177000 ----- CPU = 509.8678 (sec) ----------------
TotEng = -3324.7657 KinEng = 653.0550 Temp = 300.9429
PotEng = -3977.8207 E_bond = 2.8680 E_angle = 2.8383
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.0111
E_coul = 14961.1238 E_long = -19660.6619 Press = 160.0724
Volume = 10733.5672
SHAKE stats (type/ave/delta) on step 178000
3 0.999999 3.62234e-06
4 109.47 0.000402116
---------------- Step 178000 ----- CPU = 512.7514 (sec) ----------------
TotEng = -3349.6862 KinEng = 665.4461 Temp = 306.6530
PotEng = -4015.1323 E_bond = 0.4950 E_angle = 3.7576
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3041
E_coul = 14913.7766 E_long = -19660.4657 Press = -372.8585
Volume = 10920.3687
SHAKE stats (type/ave/delta) on step 179000
3 1.00002 1.35324e-05
4 109.47 0.000883816
---------------- Step 179000 ----- CPU = 515.7294 (sec) ----------------
TotEng = -3378.3721 KinEng = 651.9921 Temp = 300.4531
PotEng = -4030.3642 E_bond = 1.7310 E_angle = 2.4825
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4694
E_coul = 14880.3976 E_long = -19660.4447 Press = -698.4335
Volume = 11005.2307
SHAKE stats (type/ave/delta) on step 180000
3 0.999934 8.89177e-06
4 109.47 0.000787643
---------------- Step 180000 ----- CPU = 518.5002 (sec) ----------------
TotEng = -3412.9989 KinEng = 664.8666 Temp = 306.3859
PotEng = -4077.8655 E_bond = 1.4557 E_angle = 2.8758
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.2293
E_coul = 14808.4834 E_long = -19657.9096 Press = -385.6632
Volume = 10902.3421
SHAKE stats (type/ave/delta) on step 181000
3 1 8.42573e-06
4 109.47 0.000704698
---------------- Step 181000 ----- CPU = 521.2881 (sec) ----------------
TotEng = -3454.8784 KinEng = 641.5335 Temp = 295.6335
PotEng = -4096.4119 E_bond = 2.5992 E_angle = 0.9559
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.9799
E_coul = 14754.2511 E_long = -19663.1982 Press = 654.7967
Volume = 10707.9188
SHAKE stats (type/ave/delta) on step 182000
3 0.999937 5.21064e-06
4 109.47 0.000390266
---------------- Step 182000 ----- CPU = 524.1193 (sec) ----------------
TotEng = -3413.5590 KinEng = 649.1446 Temp = 299.1409
PotEng = -4062.7036 E_bond = 0.8528 E_angle = 2.8127
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 839.8613
E_coul = 14754.5337 E_long = -19660.7642 Press = 1774.6635
Volume = 10790.2314
SHAKE stats (type/ave/delta) on step 183000
3 1.00004 4.08773e-06
4 109.47 0.000396161
---------------- Step 183000 ----- CPU = 526.9424 (sec) ----------------
TotEng = -3304.6105 KinEng = 683.9061 Temp = 315.1598
PotEng = -3988.5165 E_bond = 0.9482 E_angle = 3.3145
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.3227
E_coul = 14988.6922 E_long = -19660.7941 Press = -1212.2021
Volume = 10804.6394
SHAKE stats (type/ave/delta) on step 184000
3 0.99997 1.29036e-05
4 109.47 0.00115095
---------------- Step 184000 ----- CPU = 529.6874 (sec) ----------------
TotEng = -3389.5555 KinEng = 631.2384 Temp = 290.8893
PotEng = -4020.7939 E_bond = 1.7207 E_angle = 3.2433
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3829
E_coul = 14935.9283 E_long = -19661.0691 Press = -866.5732
Volume = 10673.8657
SHAKE stats (type/ave/delta) on step 185000
3 1.00011 4.89012e-06
4 109.47 0.000389315
---------------- Step 185000 ----- CPU = 532.4280 (sec) ----------------
TotEng = -3374.7782 KinEng = 654.4280 Temp = 301.5756
PotEng = -4029.2062 E_bond = 2.2437 E_angle = 2.3011
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3400
E_coul = 14857.0355 E_long = -19661.1265 Press = 515.8396
Volume = 10808.5356
SHAKE stats (type/ave/delta) on step 186000
3 1.00004 4.12924e-06
4 109.47 0.000386083
---------------- Step 186000 ----- CPU = 535.1571 (sec) ----------------
TotEng = -3413.3386 KinEng = 630.1263 Temp = 290.3768
PotEng = -4043.4649 E_bond = 0.6828 E_angle = 2.6800
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3733
E_coul = 14840.1945 E_long = -19659.3956 Press = 92.6842
Volume = 10920.2777
SHAKE stats (type/ave/delta) on step 187000
3 1.00005 8.75526e-06
4 109.47 0.000555188
---------------- Step 187000 ----- CPU = 537.8751 (sec) ----------------
TotEng = -3345.2810 KinEng = 643.1992 Temp = 296.4011
PotEng = -3988.4802 E_bond = 1.2720 E_angle = 5.0280
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6983
E_coul = 14936.3759 E_long = -19661.8543 Press = -660.8484
Volume = 11086.8345
SHAKE stats (type/ave/delta) on step 188000
3 0.999898 5.16044e-06
4 109.47 0.000556949
---------------- Step 188000 ----- CPU = 540.6614 (sec) ----------------
TotEng = -3364.7365 KinEng = 643.9434 Temp = 296.7441
PotEng = -4008.6799 E_bond = 1.9051 E_angle = 2.6403
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9789
E_coul = 14906.0342 E_long = -19661.2384 Press = 209.7273
Volume = 10775.9316
SHAKE stats (type/ave/delta) on step 189000
3 0.999959 4.09299e-06
4 109.47 0.000375729
---------------- Step 189000 ----- CPU = 543.3715 (sec) ----------------
TotEng = -3389.8769 KinEng = 658.2249 Temp = 303.3253
PotEng = -4048.1019 E_bond = 0.8845 E_angle = 3.8065
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5694
E_coul = 14834.7453 E_long = -19659.1076 Press = -419.5110
Volume = 11268.2437
SHAKE stats (type/ave/delta) on step 190000
3 1.00006 1.11228e-05
4 109.47 0.000871196
---------------- Step 190000 ----- CPU = 546.2414 (sec) ----------------
TotEng = -3344.0295 KinEng = 683.6271 Temp = 315.0312
PotEng = -4027.6565 E_bond = 3.5981 E_angle = 2.8716
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7883
E_coul = 14868.0937 E_long = -19660.0082 Press = -298.2063
Volume = 11005.2609
SHAKE stats (type/ave/delta) on step 191000
3 1.00009 7.38632e-06
4 109.47 0.000571751
---------------- Step 191000 ----- CPU = 548.9945 (sec) ----------------
TotEng = -3342.6671 KinEng = 656.2429 Temp = 302.4120
PotEng = -3998.9100 E_bond = 2.1045 E_angle = 2.4439
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5152
E_coul = 14899.6056 E_long = -19659.5793 Press = 110.6726
Volume = 11112.5101
SHAKE stats (type/ave/delta) on step 192000
3 0.999932 9.7463e-06
4 109.47 0.00129009
---------------- Step 192000 ----- CPU = 551.7823 (sec) ----------------
TotEng = -3401.9701 KinEng = 629.2023 Temp = 289.9510
PotEng = -4031.1724 E_bond = 2.2957 E_angle = 6.5245
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.4198
E_coul = 14797.0040 E_long = -19660.4164 Press = 1314.6875
Volume = 10857.3591
SHAKE stats (type/ave/delta) on step 193000
3 1.00001 5.10895e-06
4 109.47 0.000442237
---------------- Step 193000 ----- CPU = 554.5179 (sec) ----------------
TotEng = -3368.2737 KinEng = 647.0186 Temp = 298.1612
PotEng = -4015.2923 E_bond = 1.8328 E_angle = 4.2528
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.5810
E_coul = 14946.4557 E_long = -19660.4146 Press = -1493.5148
Volume = 10924.6318
SHAKE stats (type/ave/delta) on step 194000
3 1.00007 4.29237e-06
4 109.47 0.000390515
---------------- Step 194000 ----- CPU = 557.2795 (sec) ----------------
TotEng = -3318.5638 KinEng = 691.7256 Temp = 318.7632
PotEng = -4010.2894 E_bond = 2.4981 E_angle = 2.2289
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.5140
E_coul = 14915.8431 E_long = -19661.3734 Press = -650.0844
Volume = 11128.2519
SHAKE stats (type/ave/delta) on step 195000
3 1.00012 5.30332e-06
4 109.47 0.000531929
---------------- Step 195000 ----- CPU = 560.0275 (sec) ----------------
TotEng = -3370.5476 KinEng = 651.6238 Temp = 300.2833
PotEng = -4022.1713 E_bond = 2.5760 E_angle = 3.9513
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.5104
E_coul = 14858.1040 E_long = -19663.3130 Press = 300.0592
Volume = 11186.3180
SHAKE stats (type/ave/delta) on step 196000
3 1.00006 5.18303e-06
4 109.47 0.000550277
---------------- Step 196000 ----- CPU = 562.7674 (sec) ----------------
TotEng = -3346.9759 KinEng = 621.2250 Temp = 286.2749
PotEng = -3968.2009 E_bond = 0.7588 E_angle = 3.7651
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.9793
E_coul = 14979.0578 E_long = -19657.7619 Press = -767.6229
Volume = 11041.5878
SHAKE stats (type/ave/delta) on step 197000
3 0.999946 9.41423e-06
4 109.47 0.000711487
---------------- Step 197000 ----- CPU = 565.5046 (sec) ----------------
TotEng = -3284.9453 KinEng = 696.3865 Temp = 320.9111
PotEng = -3981.3318 E_bond = 2.7536 E_angle = 1.9522
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.7002
E_coul = 14975.5163 E_long = -19658.2541 Press = -717.4402
Volume = 10724.5144
SHAKE stats (type/ave/delta) on step 198000
3 0.99991 1.40245e-05
4 109.47 0.00206325
---------------- Step 198000 ----- CPU = 568.3125 (sec) ----------------
TotEng = -3331.5290 KinEng = 669.5490 Temp = 308.5437
PotEng = -4001.0780 E_bond = 1.4047 E_angle = 1.9224
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.5541
E_coul = 14956.0578 E_long = -19661.0171 Press = -656.1728
Volume = 10904.2509
SHAKE stats (type/ave/delta) on step 199000
3 0.99993 8.35649e-06
4 109.47 0.00060275
---------------- Step 199000 ----- CPU = 571.0758 (sec) ----------------
TotEng = -3358.5069 KinEng = 658.0946 Temp = 303.2653
PotEng = -4016.6015 E_bond = 3.3520 E_angle = 1.4479
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.8928
E_coul = 14809.0938 E_long = -19659.3880 Press = 2005.6369
Volume = 10672.0837
SHAKE stats (type/ave/delta) on step 200000
3 0.999889 8.27986e-06
4 109.47 0.000683139
---------------- Step 200000 ----- CPU = 573.8493 (sec) ----------------
TotEng = -3388.6912 KinEng = 656.3001 Temp = 302.4383
PotEng = -4044.9912 E_bond = 1.8588 E_angle = 1.0911
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3618
E_coul = 14842.5492 E_long = -19661.8521 Press = -157.1481
Volume = 11167.1974
Loop time of 573.849 on 8 procs for 200000 steps with 1089 atoms
Pair time (%) = 269.049 (46.885)
Bond time (%) = 0.215344 (0.0375263)
Kspce time (%) = 108.374 (18.8854)
Neigh time (%) = 38.9965 (6.79559)
Comm time (%) = 56.2015 (9.79377)
Outpt time (%) = 0.0101846 (0.00177478)
Other time (%) = 101.003 (17.6009)
FFT time (% of Kspce) = 20.5475 (18.9598)
FFT Gflps 3d (1d only) = 5.33768 34.0723
Nlocal: 136.125 ave 143 max 129 min
Histogram: 1 0 1 1 1 0 2 1 0 1
Nghost: 4141.5 ave 4199 max 4119 min
Histogram: 4 0 1 1 1 0 0 0 0 1
Neighs: 47821.9 ave 52991 max 44019 min
Histogram: 2 0 1 2 0 0 1 1 0 1
Total # of neighbors = 382575
Ave neighs/atom = 351.309
Ave special neighs/atom = 2.04959
Neighbor list builds = 16562
Dangerous builds = 2762
reset_timestep 0
variable dlambda equal 1.0
variable minusdl equal -1.0
variable dqC equal -0.24*v_dlambda+0.48*(1.0-v_dlambda)
variable dqH equal 0.06*v_dlambda
variable dqF equal -0.12*(1.0-v_dlambda)
compute cFEP all fep ${temp} pair lj/cut/coul/long/soft lambda 2 4*5 v_dlambda pair lj/cut/coul/long/soft lambda 3 4*5 v_minusdl atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF
compute cFEP all fep 300 pair lj/cut/coul/long/soft lambda 2 4*5 v_dlambda pair lj/cut/coul/long/soft lambda 3 4*5 v_minusdl atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF
fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar10.lmp
# compute cRDF all rdf 100 1 1
# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
# compute cMSD all msd
# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
dump dCONF all custom 5000 dump.lammpstrj id mol type element x y z ix iy iz
dump_modify dCONF element C H F H O
# restart ${nrestart} restart.*.lmp
run ${nsteps}
run 500000
PPPM initialization ...
G vector (1/distance) = 0.266998
grid = 12 12 12
stencil order = 5
estimated absolute RMS force accuracy = 0.0265334
estimated relative force accuracy = 7.99046e-05
using double precision FFTs
3d grid and FFT values/proc = 2197 288
FEP settings ...
temperature = 300.000000
tail no
lj/cut/coul/long/soft lambda 2-2 4-5
lj/cut/coul/long/soft lambda 3-3 4-5
1-1 charge
2-2 charge
3-3 charge
SHAKE stats (type/ave/delta) on step 0
3 0.999889 8.27986e-06
4 109.47 0.000683139
Memory usage per processor = 10.8915 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = -3388.4798 KinEng = 656.3001 Temp = 302.4383
PotEng = -4044.7798 E_bond = 1.8588 E_angle = 1.0911
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3618
E_coul = 14609.1965 E_long = -19428.2881 Press = -157.8588
Volume = 11167.1974
SHAKE stats (type/ave/delta) on step 1000
3 0.999979 3.47713e-06
4 109.47 0.000376549
---------------- Step 1000 ----- CPU = 2.4783 (sec) ----------------
TotEng = -3429.0321 KinEng = 634.4319 Temp = 292.3609
PotEng = -4063.4639 E_bond = 2.2957 E_angle = 2.1035
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.2409
E_coul = 14559.0044 E_long = -19424.1085 Press = 17.2487
Volume = 10978.8090
SHAKE stats (type/ave/delta) on step 2000
3 1.00006 4.48697e-06
4 109.47 0.000400401
---------------- Step 2000 ----- CPU = 4.9717 (sec) ----------------
TotEng = -3354.5785 KinEng = 656.1291 Temp = 302.3595
PotEng = -4010.7076 E_bond = 1.9847 E_angle = 2.1959
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3818
E_coul = 14656.2165 E_long = -19426.4865 Press = 14.0584
Volume = 11062.6378
SHAKE stats (type/ave/delta) on step 3000
3 0.999973 1.49435e-05
4 109.47 0.00100569
---------------- Step 3000 ----- CPU = 7.4722 (sec) ----------------
TotEng = -3313.8089 KinEng = 660.8627 Temp = 304.5409
PotEng = -3974.6716 E_bond = 1.6212 E_angle = 3.5918
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9332
E_coul = 14673.3294 E_long = -19426.1473 Press = 488.4326
Volume = 11024.6389
SHAKE stats (type/ave/delta) on step 4000
3 0.999931 3.97335e-06
4 109.47 0.000429017
---------------- Step 4000 ----- CPU = 9.9821 (sec) ----------------
TotEng = -3385.0949 KinEng = 644.2103 Temp = 296.8671
PotEng = -4029.3053 E_bond = 0.8695 E_angle = 3.6074
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6961
E_coul = 14635.3578 E_long = -19427.8361 Press = 10.3294
Volume = 10941.2405
SHAKE stats (type/ave/delta) on step 5000
3 0.999994 1.66039e-05
4 109.47 0.0016301
---------------- Step 5000 ----- CPU = 12.4507 (sec) ----------------
TotEng = -3329.1674 KinEng = 648.2475 Temp = 298.7275
PotEng = -3977.4149 E_bond = 1.5384 E_angle = 1.6399
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.9060
E_coul = 14666.1696 E_long = -19426.6689 Press = 742.2943
Volume = 10955.8628
SHAKE stats (type/ave/delta) on step 6000
3 1.00001 5.68754e-06
4 109.47 0.000524651
---------------- Step 6000 ----- CPU = 14.9139 (sec) ----------------
TotEng = -3386.4019 KinEng = 639.0540 Temp = 294.4909
PotEng = -4025.4559 E_bond = 1.9430 E_angle = 3.0699
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4720
E_coul = 14645.1673 E_long = -19427.1081 Press = -144.3711
Volume = 11060.5021
SHAKE stats (type/ave/delta) on step 7000
3 0.999952 5.73677e-06
4 109.47 0.000429182
---------------- Step 7000 ----- CPU = 17.3407 (sec) ----------------
TotEng = -3407.4218 KinEng = 659.8396 Temp = 304.0694
PotEng = -4067.2613 E_bond = 1.9660 E_angle = 3.3283
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.6640
E_coul = 14571.8726 E_long = -19428.0923 Press = 30.9816
Volume = 10943.6383
SHAKE stats (type/ave/delta) on step 8000
3 1.00006 5.01818e-06
4 109.47 0.000408806
---------------- Step 8000 ----- CPU = 19.8399 (sec) ----------------
TotEng = -3334.7811 KinEng = 676.9205 Temp = 311.9407
PotEng = -4011.7016 E_bond = 3.0132 E_angle = 3.1675
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.4886
E_coul = 14630.7295 E_long = -19425.1003 Press = 581.1002
Volume = 10892.0193
SHAKE stats (type/ave/delta) on step 9000
3 0.999973 4.7691e-06
4 109.47 0.000411357
---------------- Step 9000 ----- CPU = 22.3319 (sec) ----------------
TotEng = -3379.0520 KinEng = 652.6611 Temp = 300.7613
PotEng = -4031.7131 E_bond = 2.8009 E_angle = 2.8428
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8255
E_coul = 14620.1244 E_long = -19424.3067 Press = 22.4615
Volume = 10884.1324
SHAKE stats (type/ave/delta) on step 10000
3 1.00005 4.86711e-06
4 109.47 0.000439878
---------------- Step 10000 ----- CPU = 24.8890 (sec) ----------------
TotEng = -3329.6784 KinEng = 657.4253 Temp = 302.9568
PotEng = -3987.1037 E_bond = 2.2506 E_angle = 4.0576
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.3296
E_coul = 14733.5067 E_long = -19424.2482 Press = -1174.5981
Volume = 10969.7926
SHAKE stats (type/ave/delta) on step 11000
3 0.999986 7.64124e-06
4 109.47 0.000558216
---------------- Step 11000 ----- CPU = 27.6082 (sec) ----------------
TotEng = -3364.8863 KinEng = 694.3344 Temp = 319.9654
PotEng = -4059.2207 E_bond = 3.5446 E_angle = 1.7296
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.8266
E_coul = 14569.1314 E_long = -19423.4528 Press = 1347.0267
Volume = 10612.6724
SHAKE stats (type/ave/delta) on step 12000
3 1.00001 6.32633e-06
4 109.47 0.000441889
---------------- Step 12000 ----- CPU = 30.2051 (sec) ----------------
TotEng = -3354.4345 KinEng = 681.2846 Temp = 313.9517
PotEng = -4035.7191 E_bond = 1.6430 E_angle = 1.8645
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3509
E_coul = 14659.1099 E_long = -19427.6874 Press = -836.9563
Volume = 11152.9522
SHAKE stats (type/ave/delta) on step 13000
3 1.00006 8.21841e-06
4 109.47 0.000647654
---------------- Step 13000 ----- CPU = 32.8047 (sec) ----------------
TotEng = -3330.0900 KinEng = 654.2926 Temp = 301.5132
PotEng = -3984.3826 E_bond = 2.4154 E_angle = 3.4762
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9122
E_coul = 14698.2097 E_long = -19427.3960 Press = -207.9900
Volume = 10795.6233
SHAKE stats (type/ave/delta) on step 14000
3 1.00002 1.84924e-05
4 109.47 0.00165485
---------------- Step 14000 ----- CPU = 35.4346 (sec) ----------------
TotEng = -3362.8481 KinEng = 701.6048 Temp = 323.3157
PotEng = -4064.4529 E_bond = 2.4687 E_angle = 3.2724
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 827.0029
E_coul = 14529.2236 E_long = -19426.4206 Press = 1441.3134
Volume = 10741.8185
SHAKE stats (type/ave/delta) on step 15000
3 0.999933 1.06765e-05
4 109.47 0.0010846
---------------- Step 15000 ----- CPU = 38.0525 (sec) ----------------
TotEng = -3400.1700 KinEng = 660.3308 Temp = 304.2958
PotEng = -4060.5008 E_bond = 2.1033 E_angle = 4.5772
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.1298
E_coul = 14584.6958 E_long = -19429.0069 Press = -134.9203
Volume = 11027.5022
SHAKE stats (type/ave/delta) on step 16000
3 0.999979 7.1673e-06
4 109.47 0.000834789
---------------- Step 16000 ----- CPU = 40.6445 (sec) ----------------
TotEng = -3331.6054 KinEng = 650.1036 Temp = 299.5828
PotEng = -3981.7090 E_bond = 2.5835 E_angle = 4.6324
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3955
E_coul = 14720.7984 E_long = -19425.1187 Press = -784.7398
Volume = 11025.7076
SHAKE stats (type/ave/delta) on step 17000
3 0.999971 3.8163e-06
4 109.47 0.000621456
---------------- Step 17000 ----- CPU = 43.2749 (sec) ----------------
TotEng = -3368.9725 KinEng = 678.7620 Temp = 312.7893
PotEng = -4047.7346 E_bond = 1.1474 E_angle = 4.2101
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0509
E_coul = 14634.9117 E_long = -19426.0547 Press = -250.0736
Volume = 10882.1800
SHAKE stats (type/ave/delta) on step 18000
3 1.00003 6.42941e-06
4 109.47 0.000568091
---------------- Step 18000 ----- CPU = 45.8386 (sec) ----------------
TotEng = -3374.2507 KinEng = 636.6594 Temp = 293.3874
PotEng = -4010.9101 E_bond = 2.3719 E_angle = 3.0415
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.7604
E_coul = 14596.8487 E_long = -19423.9326 Press = 1066.0008
Volume = 11010.2092
SHAKE stats (type/ave/delta) on step 19000
3 1.00008 6.09148e-06
4 109.47 0.000547297
---------------- Step 19000 ----- CPU = 48.4671 (sec) ----------------
TotEng = -3330.1029 KinEng = 669.9890 Temp = 308.7465
PotEng = -4000.0919 E_bond = 2.2700 E_angle = 3.8415
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0528
E_coul = 14648.3508 E_long = -19427.6070 Press = 204.3974
Volume = 10886.9441
SHAKE stats (type/ave/delta) on step 20000
3 0.999998 1.20508e-05
4 109.47 0.000962876
---------------- Step 20000 ----- CPU = 51.0653 (sec) ----------------
TotEng = -3365.8045 KinEng = 679.7833 Temp = 313.2599
PotEng = -4045.5878 E_bond = 1.6224 E_angle = 3.9240
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.8129
E_coul = 14559.2609 E_long = -19423.2080 Press = 1470.6239
Volume = 10738.0974
SHAKE stats (type/ave/delta) on step 21000
3 1.00002 3.98584e-06
4 109.47 0.000385569
---------------- Step 21000 ----- CPU = 53.6437 (sec) ----------------
TotEng = -3373.6221 KinEng = 639.1793 Temp = 294.5486
PotEng = -4012.8013 E_bond = 1.0677 E_angle = 3.5036
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.2707
E_coul = 14683.1845 E_long = -19429.8278 Press = -150.3999
Volume = 10751.8484
SHAKE stats (type/ave/delta) on step 22000
3 1.00008 6.32293e-06
4 109.47 0.000609147
---------------- Step 22000 ----- CPU = 56.2769 (sec) ----------------
TotEng = -3377.0347 KinEng = 645.9841 Temp = 297.6844
PotEng = -4023.0188 E_bond = 3.1409 E_angle = 2.4844
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.8042
E_coul = 14601.4803 E_long = -19425.9286 Press = 393.5131
Volume = 10895.1958
SHAKE stats (type/ave/delta) on step 23000
3 1.00015 3.88514e-06
4 109.47 0.000377708
---------------- Step 23000 ----- CPU = 58.8607 (sec) ----------------
TotEng = -3384.1543 KinEng = 654.3495 Temp = 301.5394
PotEng = -4038.5037 E_bond = 1.7884 E_angle = 1.9531
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.8524
E_coul = 14662.7535 E_long = -19427.8511 Press = -831.8902
Volume = 10936.8758
SHAKE stats (type/ave/delta) on step 24000
3 0.999921 4.08643e-06
4 109.47 0.000453209
---------------- Step 24000 ----- CPU = 61.4601 (sec) ----------------
TotEng = -3384.0267 KinEng = 658.5831 Temp = 303.4903
PotEng = -4042.6097 E_bond = 3.5846 E_angle = 1.9204
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.2916
E_coul = 14629.0954 E_long = -19425.5018 Press = 235.6379
Volume = 10768.8640
SHAKE stats (type/ave/delta) on step 25000
3 1.00001 9.15553e-06
4 109.47 0.00106704
---------------- Step 25000 ----- CPU = 64.0430 (sec) ----------------
TotEng = -3418.6628 KinEng = 636.7184 Temp = 293.4146
PotEng = -4055.3812 E_bond = 1.6040 E_angle = 2.9675
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1154
E_coul = 14613.8343 E_long = -19426.9024 Press = -589.7720
Volume = 10878.8401
SHAKE stats (type/ave/delta) on step 26000
3 1.00002 9.80829e-06
4 109.47 0.000698703
---------------- Step 26000 ----- CPU = 66.6229 (sec) ----------------
TotEng = -3388.4187 KinEng = 637.6515 Temp = 293.8446
PotEng = -4026.0702 E_bond = 2.2530 E_angle = 2.8496
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.9431
E_coul = 14657.9909 E_long = -19427.1068 Press = -647.3656
Volume = 10847.0192
SHAKE stats (type/ave/delta) on step 27000
3 0.999906 6.00548e-06
4 109.47 0.000551438
---------------- Step 27000 ----- CPU = 69.2292 (sec) ----------------
TotEng = -3361.9040 KinEng = 685.9921 Temp = 316.1210
PotEng = -4047.8961 E_bond = 1.7011 E_angle = 2.5376
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.9649
E_coul = 14631.4863 E_long = -19427.5860 Press = -177.9037
Volume = 10742.9363
SHAKE stats (type/ave/delta) on step 28000
3 1.00007 7.42063e-06
4 109.47 0.000735473
---------------- Step 28000 ----- CPU = 71.8498 (sec) ----------------
TotEng = -3385.2554 KinEng = 617.7128 Temp = 284.6564
PotEng = -4002.9682 E_bond = 2.4845 E_angle = 2.8277
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3816
E_coul = 14682.0098 E_long = -19425.6719 Press = 43.7547
Volume = 10632.6032
SHAKE stats (type/ave/delta) on step 29000
3 1.00001 1.18289e-05
4 109.47 0.00105426
---------------- Step 29000 ----- CPU = 74.4623 (sec) ----------------
TotEng = -3397.5830 KinEng = 649.0025 Temp = 299.0754
PotEng = -4046.5854 E_bond = 2.1251 E_angle = 2.4480
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6852
E_coul = 14630.0572 E_long = -19425.9010 Press = -547.8514
Volume = 10846.9256
SHAKE stats (type/ave/delta) on step 30000
3 0.999901 7.77515e-06
4 109.47 0.0005263
---------------- Step 30000 ----- CPU = 77.0496 (sec) ----------------
TotEng = -3397.6460 KinEng = 643.6228 Temp = 296.5963
PotEng = -4041.2688 E_bond = 1.5963 E_angle = 2.1397
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6565
E_coul = 14631.6908 E_long = -19427.3521 Press = -189.5816
Volume = 10775.9083
SHAKE stats (type/ave/delta) on step 31000
3 0.999925 4.84461e-06
4 109.47 0.000339455
---------------- Step 31000 ----- CPU = 79.5985 (sec) ----------------
TotEng = -3333.3286 KinEng = 656.2544 Temp = 302.4173
PotEng = -3989.5831 E_bond = 3.1280 E_angle = 3.6660
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.2138
E_coul = 14624.2530 E_long = -19423.8438 Press = 1396.8811
Volume = 10865.1635
SHAKE stats (type/ave/delta) on step 32000
3 1.00001 6.73598e-06
4 109.47 0.00074957
---------------- Step 32000 ----- CPU = 82.1616 (sec) ----------------
TotEng = -3383.3367 KinEng = 637.0988 Temp = 293.5899
PotEng = -4020.4355 E_bond = 1.3971 E_angle = 3.4811
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.2878
E_coul = 14656.9820 E_long = -19426.5834 Press = -471.1754
Volume = 10939.7126
SHAKE stats (type/ave/delta) on step 33000
3 0.999928 6.21705e-06
4 109.47 0.00054235
---------------- Step 33000 ----- CPU = 84.8089 (sec) ----------------
TotEng = -3405.3943 KinEng = 634.3065 Temp = 292.3031
PotEng = -4039.7007 E_bond = 2.9235 E_angle = 2.4042
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.3954
E_coul = 14632.1936 E_long = -19424.6174 Press = -771.2157
Volume = 11133.5945
SHAKE stats (type/ave/delta) on step 34000
3 0.999972 4.27422e-06
4 109.47 0.000337838
---------------- Step 34000 ----- CPU = 87.6620 (sec) ----------------
TotEng = -3439.7995 KinEng = 656.1833 Temp = 302.3845
PotEng = -4095.9828 E_bond = 0.5107 E_angle = 3.9259
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.5544
E_coul = 14559.1873 E_long = -19426.1610 Press = -468.6261
Volume = 10966.4981
SHAKE stats (type/ave/delta) on step 35000
3 0.999986 7.99269e-06
4 109.47 0.000663344
---------------- Step 35000 ----- CPU = 90.3622 (sec) ----------------
TotEng = -3340.6832 KinEng = 638.4990 Temp = 294.2352
PotEng = -3979.1823 E_bond = 2.4459 E_angle = 3.2965
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.7645
E_coul = 14648.8063 E_long = -19425.4954 Press = 675.3312
Volume = 11237.0647
SHAKE stats (type/ave/delta) on step 36000
3 1.00005 4.13893e-06
4 109.47 0.000334428
---------------- Step 36000 ----- CPU = 93.1092 (sec) ----------------
TotEng = -3393.1942 KinEng = 617.7725 Temp = 284.6839
PotEng = -4010.9667 E_bond = 2.2650 E_angle = 1.5017
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.0275
E_coul = 14650.0612 E_long = -19426.8221 Press = -23.1818
Volume = 10880.2807
SHAKE stats (type/ave/delta) on step 37000
3 0.999959 1.42492e-05
4 109.47 0.00135311
---------------- Step 37000 ----- CPU = 95.8298 (sec) ----------------
TotEng = -3364.4265 KinEng = 671.9889 Temp = 309.6681
PotEng = -4036.4155 E_bond = 0.8864 E_angle = 3.4349
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.6436
E_coul = 14603.4366 E_long = -19425.8169 Press = 544.8320
Volume = 10763.5670
SHAKE stats (type/ave/delta) on step 38000
3 1.00002 5.73501e-06
4 109.47 0.00052244
---------------- Step 38000 ----- CPU = 98.5064 (sec) ----------------
TotEng = -3380.3195 KinEng = 632.7323 Temp = 291.5777
PotEng = -4013.0518 E_bond = 3.3012 E_angle = 2.2955
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.6949
E_coul = 14665.9489 E_long = -19427.2923 Press = -158.0007
Volume = 10896.5806
SHAKE stats (type/ave/delta) on step 39000
3 0.99992 6.89271e-06
4 109.47 0.000687847
---------------- Step 39000 ----- CPU = 101.1807 (sec) ----------------
TotEng = -3404.8093 KinEng = 636.9163 Temp = 293.5058
PotEng = -4041.7256 E_bond = 2.0470 E_angle = 4.5579
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.3076
E_coul = 14586.5451 E_long = -19425.1832 Press = 557.5980
Volume = 10776.6454
SHAKE stats (type/ave/delta) on step 40000
3 0.999976 4.9045e-06
4 109.47 0.000358688
---------------- Step 40000 ----- CPU = 103.8235 (sec) ----------------
TotEng = -3396.3315 KinEng = 630.8395 Temp = 290.7055
PotEng = -4027.1711 E_bond = 2.1469 E_angle = 2.4562
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.3436
E_coul = 14596.5507 E_long = -19426.6684 Press = 562.4941
Volume = 10911.4685
SHAKE stats (type/ave/delta) on step 41000
3 1.00005 1.20859e-05
4 109.47 0.000861364
---------------- Step 41000 ----- CPU = 106.4647 (sec) ----------------
TotEng = -3380.0493 KinEng = 640.8631 Temp = 295.3246
PotEng = -4020.9125 E_bond = 2.5801 E_angle = 2.6286
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.9629
E_coul = 14702.7579 E_long = -19427.8420 Press = -667.0707
Volume = 10743.8300
SHAKE stats (type/ave/delta) on step 42000
3 1.00017 3.70164e-06
4 109.47 0.000369327
---------------- Step 42000 ----- CPU = 109.1901 (sec) ----------------
TotEng = -3389.9014 KinEng = 637.5501 Temp = 293.7979
PotEng = -4027.4515 E_bond = 1.2998 E_angle = 4.2079
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.7783
E_coul = 14587.4550 E_long = -19427.1926 Press = 1511.6599
Volume = 10689.5983
SHAKE stats (type/ave/delta) on step 43000
3 0.999931 5.54606e-06
4 109.47 0.000561817
---------------- Step 43000 ----- CPU = 111.8856 (sec) ----------------
TotEng = -3294.6851 KinEng = 674.5913 Temp = 310.8673
PotEng = -3969.2764 E_bond = 1.5923 E_angle = 1.1709
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.2844
E_coul = 14758.0402 E_long = -19427.3643 Press = -1056.7850
Volume = 10947.9302
SHAKE stats (type/ave/delta) on step 44000
3 1.00004 5.91752e-06
4 109.47 0.000412091
---------------- Step 44000 ----- CPU = 114.5910 (sec) ----------------
TotEng = -3411.4002 KinEng = 654.4137 Temp = 301.5690
PotEng = -4065.8140 E_bond = 1.3482 E_angle = 3.0583
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9921
E_coul = 14608.1624 E_long = -19423.3750 Press = -379.0381
Volume = 10642.3299
SHAKE stats (type/ave/delta) on step 45000
3 0.999988 1.32953e-05
4 109.47 0.000783245
---------------- Step 45000 ----- CPU = 117.5010 (sec) ----------------
TotEng = -3404.7635 KinEng = 645.8997 Temp = 297.6456
PotEng = -4050.6632 E_bond = 1.4690 E_angle = 2.0049
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.1881
E_coul = 14588.8454 E_long = -19428.1706 Press = 528.4226
Volume = 10912.1817
SHAKE stats (type/ave/delta) on step 46000
3 0.999962 3.75741e-06
4 109.47 0.000376198
---------------- Step 46000 ----- CPU = 120.2811 (sec) ----------------
TotEng = -3321.1099 KinEng = 658.2088 Temp = 303.3179
PotEng = -3979.3186 E_bond = 0.7125 E_angle = 1.8442
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.2763
E_coul = 14754.6281 E_long = -19423.7797 Press = -1127.8255
Volume = 11109.2040
SHAKE stats (type/ave/delta) on step 47000
3 0.999889 6.89392e-06
4 109.47 0.000837091
---------------- Step 47000 ----- CPU = 123.0575 (sec) ----------------
TotEng = -3421.6743 KinEng = 613.1669 Temp = 282.5615
PotEng = -4034.8412 E_bond = 2.1117 E_angle = 2.6674
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.2888
E_coul = 14598.0889 E_long = -19425.9980 Press = 317.4196
Volume = 10871.5802
SHAKE stats (type/ave/delta) on step 48000
3 0.999937 4.22133e-06
4 109.47 0.000405927
---------------- Step 48000 ----- CPU = 125.7699 (sec) ----------------
TotEng = -3394.8839 KinEng = 649.4011 Temp = 299.2591
PotEng = -4044.2850 E_bond = 2.0354 E_angle = 1.7941
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.0279
E_coul = 14586.7727 E_long = -19426.9151 Press = 647.8519
Volume = 10809.0646
SHAKE stats (type/ave/delta) on step 49000
3 0.999969 1.23075e-05
4 109.47 0.000779364
---------------- Step 49000 ----- CPU = 128.4749 (sec) ----------------
TotEng = -3419.3955 KinEng = 615.9451 Temp = 283.8418
PotEng = -4035.3406 E_bond = 1.4366 E_angle = 2.5140
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.9714
E_coul = 14581.5500 E_long = -19424.8125 Press = 539.0222
Volume = 10987.8405
SHAKE stats (type/ave/delta) on step 50000
3 1.00002 4.92691e-06
4 109.47 0.000426134
---------------- Step 50000 ----- CPU = 131.1800 (sec) ----------------
TotEng = -3383.6750 KinEng = 657.2629 Temp = 302.8820
PotEng = -4040.9379 E_bond = 2.8681 E_angle = 2.2226
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.7975
E_coul = 14655.6966 E_long = -19427.5227 Press = -979.0397
Volume = 10928.1199
SHAKE stats (type/ave/delta) on step 51000
3 1.00002 6.77129e-06
4 109.47 0.000694432
---------------- Step 51000 ----- CPU = 133.9432 (sec) ----------------
TotEng = -3274.2016 KinEng = 679.2773 Temp = 313.0267
PotEng = -3953.4788 E_bond = 1.8867 E_angle = 2.9319
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.7656
E_coul = 14744.2043 E_long = -19425.2674 Press = -225.6287
Volume = 11098.4697
SHAKE stats (type/ave/delta) on step 52000
3 1.00002 4.26952e-06
4 109.47 0.000352763
---------------- Step 52000 ----- CPU = 136.7573 (sec) ----------------
TotEng = -3399.2232 KinEng = 644.5468 Temp = 297.0221
PotEng = -4043.7700 E_bond = 3.2518 E_angle = 3.4998
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8448
E_coul = 14621.3279 E_long = -19427.6944 Press = -40.0752
Volume = 10889.2017
SHAKE stats (type/ave/delta) on step 53000
3 1.0001 8.56196e-06
4 109.47 0.000529253
---------------- Step 53000 ----- CPU = 139.2414 (sec) ----------------
TotEng = -3356.3802 KinEng = 636.8444 Temp = 293.4727
PotEng = -3993.2246 E_bond = 1.3000 E_angle = 2.2696
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.8535
E_coul = 14683.9135 E_long = -19428.5612 Press = 194.2879
Volume = 10698.2876
SHAKE stats (type/ave/delta) on step 54000
3 1.00015 6.80929e-06
4 109.47 0.000812888
---------------- Step 54000 ----- CPU = 141.7570 (sec) ----------------
TotEng = -3394.6691 KinEng = 638.2357 Temp = 294.1138
PotEng = -4032.9048 E_bond = 2.6342 E_angle = 3.4654
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.6150
E_coul = 14667.4012 E_long = -19428.0206 Press = -734.8631
Volume = 10760.4549
SHAKE stats (type/ave/delta) on step 55000
3 0.999912 8.26938e-06
4 109.47 0.000618839
---------------- Step 55000 ----- CPU = 144.2951 (sec) ----------------
TotEng = -3367.7456 KinEng = 619.7937 Temp = 285.6153
PotEng = -3987.5393 E_bond = 3.3210 E_angle = 2.2712
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7719
E_coul = 14712.7092 E_long = -19426.6126 Press = -386.9844
Volume = 11011.7386
SHAKE stats (type/ave/delta) on step 56000
3 1.00006 4.95557e-06
4 109.47 0.000558246
---------------- Step 56000 ----- CPU = 147.1278 (sec) ----------------
TotEng = -3369.4239 KinEng = 668.9488 Temp = 308.2671
PotEng = -4038.3727 E_bond = 0.5523 E_angle = 2.6373
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6530
E_coul = 14614.3893 E_long = -19428.6046 Press = 228.7249
Volume = 10887.9008
SHAKE stats (type/ave/delta) on step 57000
3 0.999979 5.02833e-06
4 109.47 0.000386864
---------------- Step 57000 ----- CPU = 149.7088 (sec) ----------------
TotEng = -3411.1689 KinEng = 648.6901 Temp = 298.9314
PotEng = -4059.8590 E_bond = 3.8425 E_angle = 2.0366
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.5876
E_coul = 14653.5238 E_long = -19426.8496 Press = -1853.2074
Volume = 10931.1851
SHAKE stats (type/ave/delta) on step 58000
3 0.999998 7.38547e-06
4 109.47 0.000724492
---------------- Step 58000 ----- CPU = 152.2996 (sec) ----------------
TotEng = -3419.2636 KinEng = 630.7596 Temp = 290.6687
PotEng = -4050.0232 E_bond = 1.1026 E_angle = 1.0460
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6741
E_coul = 14613.8856 E_long = -19427.7315 Press = 378.5653
Volume = 10667.7916
SHAKE stats (type/ave/delta) on step 59000
3 0.999918 6.47955e-06
4 109.47 0.000783759
---------------- Step 59000 ----- CPU = 154.8987 (sec) ----------------
TotEng = -3375.7296 KinEng = 639.2839 Temp = 294.5968
PotEng = -4015.0135 E_bond = 3.3796 E_angle = 3.8342
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4038
E_coul = 14642.0502 E_long = -19424.6813 Press = 268.9799
Volume = 10930.4634
SHAKE stats (type/ave/delta) on step 60000
3 1.00002 1.25012e-05
4 109.47 0.00143229
---------------- Step 60000 ----- CPU = 157.4997 (sec) ----------------
TotEng = -3322.6266 KinEng = 649.8620 Temp = 299.4715
PotEng = -3972.4886 E_bond = 1.5503 E_angle = 2.6493
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.1032
E_coul = 14658.8917 E_long = -19426.6831 Press = 1081.7507
Volume = 10948.2669
SHAKE stats (type/ave/delta) on step 61000
3 1.00001 4.93758e-06
4 109.47 0.000585531
---------------- Step 61000 ----- CPU = 160.1273 (sec) ----------------
TotEng = -3388.5065 KinEng = 656.3409 Temp = 302.4571
PotEng = -4044.8474 E_bond = 3.3243 E_angle = 2.2779
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7150
E_coul = 14651.2678 E_long = -19425.4323 Press = -1241.5478
Volume = 10814.9521
SHAKE stats (type/ave/delta) on step 62000
3 1.0001 1.71719e-05
4 109.47 0.0011541
---------------- Step 62000 ----- CPU = 162.7826 (sec) ----------------
TotEng = -3351.0531 KinEng = 669.4497 Temp = 308.4979
PotEng = -4020.5028 E_bond = 1.1249 E_angle = 3.7056
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1083
E_coul = 14657.9025 E_long = -19426.3442 Press = -104.0046
Volume = 10883.2294
SHAKE stats (type/ave/delta) on step 63000
3 1.00018 1.07642e-05
4 109.47 0.000958767
---------------- Step 63000 ----- CPU = 165.4243 (sec) ----------------
TotEng = -3418.1888 KinEng = 654.9394 Temp = 301.8113
PotEng = -4073.1282 E_bond = 4.0956 E_angle = 1.8774
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7059
E_coul = 14590.4760 E_long = -19427.2832 Press = -94.7912
Volume = 10695.7099
SHAKE stats (type/ave/delta) on step 64000
3 0.999986 3.80392e-06
4 109.47 0.000420677
---------------- Step 64000 ----- CPU = 168.0512 (sec) ----------------
TotEng = -3387.2986 KinEng = 633.6284 Temp = 291.9907
PotEng = -4020.9270 E_bond = 0.9109 E_angle = 1.7528
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8716
E_coul = 14618.3466 E_long = -19422.8089 Press = 205.2014
Volume = 11030.5887
SHAKE stats (type/ave/delta) on step 65000
3 0.999964 8.20489e-06
4 109.47 0.000622986
---------------- Step 65000 ----- CPU = 170.6882 (sec) ----------------
TotEng = -3369.0294 KinEng = 661.8702 Temp = 305.0051
PotEng = -4030.8995 E_bond = 2.4052 E_angle = 1.7713
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.9738
E_coul = 14600.0378 E_long = -19426.0876 Press = 173.1189
Volume = 10996.4288
SHAKE stats (type/ave/delta) on step 66000
3 0.999945 4.26771e-06
4 109.47 0.000547614
---------------- Step 66000 ----- CPU = 173.3528 (sec) ----------------
TotEng = -3335.7846 KinEng = 673.1584 Temp = 310.2070
PotEng = -4008.9430 E_bond = 1.9397 E_angle = 3.0989
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5282
E_coul = 14636.2122 E_long = -19423.7221 Press = 599.3666
Volume = 10904.3438
SHAKE stats (type/ave/delta) on step 67000
3 1.00001 5.73276e-06
4 109.47 0.000592413
---------------- Step 67000 ----- CPU = 176.0789 (sec) ----------------
TotEng = -3440.8561 KinEng = 626.8208 Temp = 288.8535
PotEng = -4067.6769 E_bond = 2.9746 E_angle = 2.4107
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.6983
E_coul = 14529.8754 E_long = -19424.6359 Press = 1189.0385
Volume = 10844.9512
SHAKE stats (type/ave/delta) on step 68000
3 1.00011 1.06156e-05
4 109.47 0.00110691
---------------- Step 68000 ----- CPU = 178.7617 (sec) ----------------
TotEng = -3366.5234 KinEng = 697.4409 Temp = 321.3970
PotEng = -4063.9643 E_bond = 1.5244 E_angle = 2.7193
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3795
E_coul = 14596.5327 E_long = -19427.1203 Press = -177.3183
Volume = 10902.5989
SHAKE stats (type/ave/delta) on step 69000
3 0.999942 3.47618e-06
4 109.47 0.000404269
---------------- Step 69000 ----- CPU = 181.3972 (sec) ----------------
TotEng = -3418.7512 KinEng = 634.1870 Temp = 292.2481
PotEng = -4052.9382 E_bond = 2.8544 E_angle = 2.6462
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.8322
E_coul = 14608.4746 E_long = -19427.7456 Press = -589.4230
Volume = 10935.9047
SHAKE stats (type/ave/delta) on step 70000
3 1.00004 2.46466e-05
4 109.47 0.00152021
---------------- Step 70000 ----- CPU = 184.0500 (sec) ----------------
TotEng = -3401.0273 KinEng = 668.4989 Temp = 308.0598
PotEng = -4069.5262 E_bond = 1.3368 E_angle = 2.2952
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.7010
E_coul = 14551.1645 E_long = -19428.0237 Press = 786.4115
Volume = 10652.2347
SHAKE stats (type/ave/delta) on step 71000
3 0.999896 5.17772e-06
4 109.47 0.000509359
---------------- Step 71000 ----- CPU = 186.6915 (sec) ----------------
TotEng = -3360.3577 KinEng = 658.6766 Temp = 303.5335
PotEng = -4019.0343 E_bond = 3.3417 E_angle = 1.9509
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.7386
E_coul = 14588.5715 E_long = -19423.6370 Press = 1588.5661
Volume = 10651.0552
SHAKE stats (type/ave/delta) on step 72000
3 0.99994 4.31392e-06
4 109.47 0.00040157
---------------- Step 72000 ----- CPU = 189.2975 (sec) ----------------
TotEng = -3352.0099 KinEng = 658.9162 Temp = 303.6439
PotEng = -4010.9261 E_bond = 1.1824 E_angle = 2.3798
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.4874
E_coul = 14637.6948 E_long = -19425.6705 Press = 395.2583
Volume = 11006.0797
SHAKE stats (type/ave/delta) on step 73000
3 1.00009 4.79939e-06
4 109.47 0.000436209
---------------- Step 73000 ----- CPU = 192.1042 (sec) ----------------
TotEng = -3439.8566 KinEng = 634.4895 Temp = 292.3875
PotEng = -4074.3461 E_bond = 1.8944 E_angle = 1.4278
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.3265
E_coul = 14546.3502 E_long = -19429.3450 Press = 261.4613
Volume = 10931.8966
SHAKE stats (type/ave/delta) on step 74000
3 1.00004 6.0131e-06
4 109.47 0.000518345
---------------- Step 74000 ----- CPU = 194.7270 (sec) ----------------
TotEng = -3349.5286 KinEng = 638.2640 Temp = 294.1268
PotEng = -3987.7926 E_bond = 0.7486 E_angle = 3.4311
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7256
E_coul = 14672.9325 E_long = -19426.6304 Press = 307.5973
Volume = 11001.8880
SHAKE stats (type/ave/delta) on step 75000
3 1.00003 4.07555e-06
4 109.47 0.000374302
---------------- Step 75000 ----- CPU = 197.3754 (sec) ----------------
TotEng = -3363.5483 KinEng = 652.5934 Temp = 300.7302
PotEng = -4016.1417 E_bond = 2.5586 E_angle = 4.0672
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4166
E_coul = 14656.5755 E_long = -19427.7596 Press = 173.2964
Volume = 10776.6601
SHAKE stats (type/ave/delta) on step 76000
3 1.00006 3.45717e-06
4 109.47 0.000355553
---------------- Step 76000 ----- CPU = 200.1320 (sec) ----------------
TotEng = -3427.2183 KinEng = 618.3374 Temp = 284.9442
PotEng = -4045.5557 E_bond = 2.5297 E_angle = 2.9763
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1026
E_coul = 14621.5988 E_long = -19425.7632 Press = -238.2817
Volume = 10853.5506
SHAKE stats (type/ave/delta) on step 77000
3 1.00005 7.61531e-06
4 109.47 0.000630387
---------------- Step 77000 ----- CPU = 203.0633 (sec) ----------------
TotEng = -3386.4716 KinEng = 625.6572 Temp = 288.3173
PotEng = -4012.1288 E_bond = 0.4600 E_angle = 3.3531
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9462
E_coul = 14712.7319 E_long = -19426.6201 Press = -1190.3438
Volume = 10960.7767
SHAKE stats (type/ave/delta) on step 78000
3 0.999964 9.38968e-06
4 109.47 0.00115309
---------------- Step 78000 ----- CPU = 205.9371 (sec) ----------------
TotEng = -3374.2972 KinEng = 635.9392 Temp = 293.0555
PotEng = -4010.2364 E_bond = 1.2092 E_angle = 2.2828
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7779
E_coul = 14657.7866 E_long = -19428.2928 Press = -153.1439
Volume = 11135.3637
SHAKE stats (type/ave/delta) on step 79000
3 1.00003 5.51086e-06
4 109.47 0.000490558
---------------- Step 79000 ----- CPU = 208.6187 (sec) ----------------
TotEng = -3320.6839 KinEng = 658.1642 Temp = 303.2973
PotEng = -3978.8482 E_bond = 1.5637 E_angle = 2.2153
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.7483
E_coul = 14649.3170 E_long = -19426.6924 Press = 1299.5509
Volume = 10816.2243
SHAKE stats (type/ave/delta) on step 80000
3 0.999939 6.44079e-06
4 109.47 0.000716989
---------------- Step 80000 ----- CPU = 211.2484 (sec) ----------------
TotEng = -3395.2736 KinEng = 643.2278 Temp = 296.4143
PotEng = -4038.5014 E_bond = 1.3134 E_angle = 3.0985
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1310
E_coul = 14650.8542 E_long = -19424.8985 Press = -706.8519
Volume = 10866.5081
SHAKE stats (type/ave/delta) on step 81000
3 0.999956 7.81353e-06
4 109.47 0.000754281
---------------- Step 81000 ----- CPU = 213.8808 (sec) ----------------
TotEng = -3402.1934 KinEng = 675.7147 Temp = 311.3850
PotEng = -4077.9080 E_bond = 1.5571 E_angle = 4.0039
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.0038
E_coul = 14583.6742 E_long = -19427.1471 Press = -37.8110
Volume = 10832.1662
SHAKE stats (type/ave/delta) on step 82000
3 1.00006 5.67215e-06
4 109.47 0.000485353
---------------- Step 82000 ----- CPU = 216.6788 (sec) ----------------
TotEng = -3394.3636 KinEng = 648.3988 Temp = 298.7972
PotEng = -4042.7624 E_bond = 1.5081 E_angle = 3.0662
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0102
E_coul = 14643.2218 E_long = -19428.5687 Press = -1021.4695
Volume = 11050.4061
SHAKE stats (type/ave/delta) on step 83000
3 1.00005 4.63117e-06
4 109.47 0.000440701
---------------- Step 83000 ----- CPU = 219.4365 (sec) ----------------
TotEng = -3343.4532 KinEng = 655.5761 Temp = 302.1047
PotEng = -3999.0294 E_bond = 2.6100 E_angle = 3.8361
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3930
E_coul = 14667.2516 E_long = -19427.1200 Press = -210.6635
Volume = 11020.4491
SHAKE stats (type/ave/delta) on step 84000
3 0.999924 8.64331e-06
4 109.47 0.000762706
---------------- Step 84000 ----- CPU = 222.1769 (sec) ----------------
TotEng = -3377.6259 KinEng = 617.8364 Temp = 284.7133
PotEng = -3995.4623 E_bond = 1.0509 E_angle = 6.7609
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.6176
E_coul = 14717.4032 E_long = -19425.2950 Press = -915.5246
Volume = 10967.0732
SHAKE stats (type/ave/delta) on step 85000
3 0.999942 4.55961e-06
4 109.47 0.000387568
---------------- Step 85000 ----- CPU = 225.0715 (sec) ----------------
TotEng = -3420.6557 KinEng = 630.6749 Temp = 290.6296
PotEng = -4051.3305 E_bond = 0.9297 E_angle = 2.0687
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.2119
E_coul = 14578.2589 E_long = -19425.7997 Press = 882.7440
Volume = 10704.7988
SHAKE stats (type/ave/delta) on step 86000
3 0.999968 6.64792e-06
4 109.47 0.000521531
---------------- Step 86000 ----- CPU = 227.7922 (sec) ----------------
TotEng = -3373.4223 KinEng = 653.5472 Temp = 301.1697
PotEng = -4026.9695 E_bond = 1.9813 E_angle = 3.1495
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9851
E_coul = 14673.3911 E_long = -19425.4766 Press = -1321.0561
Volume = 11086.5857
SHAKE stats (type/ave/delta) on step 87000
3 0.999941 1.17869e-05
4 109.47 0.00101177
---------------- Step 87000 ----- CPU = 230.3779 (sec) ----------------
TotEng = -3390.7650 KinEng = 674.6837 Temp = 310.9099
PotEng = -4065.4487 E_bond = 1.2054 E_angle = 4.1566
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5030
E_coul = 14574.9972 E_long = -19425.3108 Press = -81.8083
Volume = 11119.0221
SHAKE stats (type/ave/delta) on step 88000
3 1.0001 5.68647e-06
4 109.47 0.000574282
---------------- Step 88000 ----- CPU = 233.0041 (sec) ----------------
TotEng = -3355.0192 KinEng = 653.9939 Temp = 301.3756
PotEng = -4009.0131 E_bond = 2.4597 E_angle = 2.9998
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7011
E_coul = 14698.5035 E_long = -19424.6773 Press = -673.4820
Volume = 10831.3241
SHAKE stats (type/ave/delta) on step 89000
3 1.00007 5.75698e-06
4 109.47 0.000489698
---------------- Step 89000 ----- CPU = 235.8153 (sec) ----------------
TotEng = -3377.4651 KinEng = 667.4331 Temp = 307.5686
PotEng = -4044.8982 E_bond = 0.7376 E_angle = 1.8258
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.3639
E_coul = 14588.4568 E_long = -19425.2823 Press = 590.3735
Volume = 10873.4039
SHAKE stats (type/ave/delta) on step 90000
3 0.999919 8.92467e-06
4 109.47 0.000621218
---------------- Step 90000 ----- CPU = 238.5932 (sec) ----------------
TotEng = -3404.1434 KinEng = 633.5668 Temp = 291.9623
PotEng = -4037.7101 E_bond = 2.2581 E_angle = 4.4760
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.0562
E_coul = 14630.1802 E_long = -19429.6806 Press = -255.1651
Volume = 10864.3384
SHAKE stats (type/ave/delta) on step 91000
3 1 4.57698e-06
4 109.47 0.000421596
---------------- Step 91000 ----- CPU = 241.3182 (sec) ----------------
TotEng = -3392.6748 KinEng = 666.3747 Temp = 307.0809
PotEng = -4059.0496 E_bond = 1.9273 E_angle = 2.8640
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.5062
E_coul = 14651.4888 E_long = -19426.8359 Press = -1045.3867
Volume = 10988.1050
SHAKE stats (type/ave/delta) on step 92000
3 0.999993 9.23607e-06
4 109.47 0.00103978
---------------- Step 92000 ----- CPU = 244.0257 (sec) ----------------
TotEng = -3413.8432 KinEng = 650.3486 Temp = 299.6957
PotEng = -4064.1918 E_bond = 1.1902 E_angle = 3.0804
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.1772
E_coul = 14631.1390 E_long = -19422.7785 Press = -1076.3904
Volume = 10891.5031
SHAKE stats (type/ave/delta) on step 93000
3 0.999961 9.44935e-06
4 109.47 0.000911104
---------------- Step 93000 ----- CPU = 246.8412 (sec) ----------------
TotEng = -3348.9231 KinEng = 659.8898 Temp = 304.0925
PotEng = -4008.8129 E_bond = 1.9665 E_angle = 2.1032
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.2685
E_coul = 14678.8382 E_long = -19423.9894 Press = -255.7221
Volume = 10815.8548
SHAKE stats (type/ave/delta) on step 94000
3 0.999997 3.69427e-06
4 109.47 0.000344292
---------------- Step 94000 ----- CPU = 249.4722 (sec) ----------------
TotEng = -3395.3386 KinEng = 639.2618 Temp = 294.5866
PotEng = -4034.6004 E_bond = 0.8895 E_angle = 3.1548
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0054
E_coul = 14626.9655 E_long = -19424.6155 Press = -68.3007
Volume = 10672.8364
SHAKE stats (type/ave/delta) on step 95000
3 1.00005 1.02656e-05
4 109.47 0.00110504
---------------- Step 95000 ----- CPU = 252.1551 (sec) ----------------
TotEng = -3380.4835 KinEng = 617.1030 Temp = 284.3754
PotEng = -3997.5865 E_bond = 1.9837 E_angle = 2.4767
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1999
E_coul = 14666.0365 E_long = -19428.2833 Press = 724.0764
Volume = 10785.9308
SHAKE stats (type/ave/delta) on step 96000
3 0.999943 5.09579e-06
4 109.47 0.000370181
---------------- Step 96000 ----- CPU = 254.8050 (sec) ----------------
TotEng = -3317.3454 KinEng = 662.6374 Temp = 305.3587
PotEng = -3979.9828 E_bond = 0.6112 E_angle = 2.5669
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.1105
E_coul = 14792.1610 E_long = -19427.4323 Press = -1475.5859
Volume = 10748.2362
SHAKE stats (type/ave/delta) on step 97000
3 0.999993 5.02593e-06
4 109.47 0.000600014
---------------- Step 97000 ----- CPU = 257.5362 (sec) ----------------
TotEng = -3331.3299 KinEng = 674.9615 Temp = 311.0379
PotEng = -4006.2914 E_bond = 3.6121 E_angle = 0.5999
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8764
E_coul = 14658.0712 E_long = -19427.4510 Press = -2.1690
Volume = 10804.5959
SHAKE stats (type/ave/delta) on step 98000
3 1.0001 6.11417e-06
4 109.47 0.000600641
---------------- Step 98000 ----- CPU = 260.1776 (sec) ----------------
TotEng = -3374.9870 KinEng = 630.8880 Temp = 290.7278
PotEng = -4005.8750 E_bond = 1.4154 E_angle = 2.5997
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.4118
E_coul = 14639.0965 E_long = -19426.3984 Press = 552.4966
Volume = 10732.7575
SHAKE stats (type/ave/delta) on step 99000
3 1.0001 3.57458e-06
4 109.47 0.000393725
---------------- Step 99000 ----- CPU = 262.8265 (sec) ----------------
TotEng = -3405.5589 KinEng = 607.4051 Temp = 279.9063
PotEng = -4012.9640 E_bond = 3.4176 E_angle = 1.6841
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.9921
E_coul = 14621.7786 E_long = -19427.8364 Press = 875.5047
Volume = 10805.4416
SHAKE stats (type/ave/delta) on step 100000
3 1 6.34833e-06
4 109.47 0.000543355
---------------- Step 100000 ----- CPU = 265.5730 (sec) ----------------
TotEng = -3346.1107 KinEng = 688.1627 Temp = 317.1213
PotEng = -4034.2734 E_bond = 1.8054 E_angle = 2.0614
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5936
E_coul = 14631.9176 E_long = -19426.6514 Press = 275.7060
Volume = 10827.0828
SHAKE stats (type/ave/delta) on step 101000
3 0.999958 9.75043e-06
4 109.47 0.00100928
---------------- Step 101000 ----- CPU = 268.2759 (sec) ----------------
TotEng = -3320.7202 KinEng = 691.2906 Temp = 318.5627
PotEng = -4012.0107 E_bond = 2.8473 E_angle = 2.6955
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.5111
E_coul = 14695.9213 E_long = -19424.9860 Press = -913.2592
Volume = 10884.8973
SHAKE stats (type/ave/delta) on step 102000
3 0.999924 3.96696e-06
4 109.47 0.000388507
---------------- Step 102000 ----- CPU = 270.8730 (sec) ----------------
TotEng = -3360.1975 KinEng = 632.4022 Temp = 291.4256
PotEng = -3992.5998 E_bond = 1.7333 E_angle = 2.3837
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7290
E_coul = 14685.2709 E_long = -19424.7166 Press = -460.7024
Volume = 11188.9288
SHAKE stats (type/ave/delta) on step 103000
3 0.999992 4.07817e-06
4 109.47 0.000366225
---------------- Step 103000 ----- CPU = 273.4662 (sec) ----------------
TotEng = -3358.2107 KinEng = 660.7017 Temp = 304.4667
PotEng = -4018.9123 E_bond = 1.8305 E_angle = 1.9810
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0552
E_coul = 14665.1351 E_long = -19427.9141 Press = 128.1441
Volume = 10866.8461
SHAKE stats (type/ave/delta) on step 104000
3 0.999933 4.67942e-06
4 109.47 0.000489474
---------------- Step 104000 ----- CPU = 276.1786 (sec) ----------------
TotEng = -3379.3926 KinEng = 657.5700 Temp = 303.0235
PotEng = -4036.9625 E_bond = 2.3207 E_angle = 1.8067
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.8867
E_coul = 14615.0270 E_long = -19425.0036 Press = 41.8992
Volume = 10967.6324
SHAKE stats (type/ave/delta) on step 105000
3 1.00003 9.74108e-06
4 109.47 0.000661431
---------------- Step 105000 ----- CPU = 278.8208 (sec) ----------------
TotEng = -3389.9416 KinEng = 656.7131 Temp = 302.6286
PotEng = -4046.6547 E_bond = 1.5040 E_angle = 4.6141
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.6613
E_coul = 14554.0340 E_long = -19427.4680 Press = 880.1821
Volume = 10965.5740
SHAKE stats (type/ave/delta) on step 106000
3 1.00004 9.06195e-06
4 109.47 0.000545508
---------------- Step 106000 ----- CPU = 281.4873 (sec) ----------------
TotEng = -3355.7981 KinEng = 642.1175 Temp = 295.9026
PotEng = -3997.9156 E_bond = 1.1190 E_angle = 3.3662
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3415
E_coul = 14655.7359 E_long = -19428.4781 Press = 431.3961
Volume = 11000.5523
SHAKE stats (type/ave/delta) on step 107000
3 1.00005 1.01704e-05
4 109.47 0.000534361
---------------- Step 107000 ----- CPU = 284.1219 (sec) ----------------
TotEng = -3377.9159 KinEng = 671.1306 Temp = 309.2725
PotEng = -4049.0465 E_bond = 2.3071 E_angle = 2.7495
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9337
E_coul = 14624.1709 E_long = -19427.2077 Press = -516.5407
Volume = 10791.0779
SHAKE stats (type/ave/delta) on step 108000
3 1.00002 5.03185e-06
4 109.47 0.000411246
---------------- Step 108000 ----- CPU = 286.8437 (sec) ----------------
TotEng = -3387.7523 KinEng = 626.8046 Temp = 288.8461
PotEng = -4014.5569 E_bond = 0.4732 E_angle = 3.9657
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0379
E_coul = 14668.1493 E_long = -19427.1830 Press = -229.2061
Volume = 10769.5355
SHAKE stats (type/ave/delta) on step 109000
3 1.0001 1.09183e-05
4 109.47 0.00088019
---------------- Step 109000 ----- CPU = 289.5405 (sec) ----------------
TotEng = -3351.4333 KinEng = 656.5031 Temp = 302.5318
PotEng = -4007.9363 E_bond = 2.1811 E_angle = 2.5585
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8161
E_coul = 14647.5021 E_long = -19426.9942 Press = 708.2979
Volume = 10798.3824
SHAKE stats (type/ave/delta) on step 110000
3 0.999977 7.70065e-06
4 109.47 0.000655772
---------------- Step 110000 ----- CPU = 292.3268 (sec) ----------------
TotEng = -3406.7131 KinEng = 633.8626 Temp = 292.0986
PotEng = -4040.5757 E_bond = 1.7069 E_angle = 1.1859
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0582
E_coul = 14640.3143 E_long = -19424.8410 Press = -249.6669
Volume = 10921.7354
SHAKE stats (type/ave/delta) on step 111000
3 0.999887 6.22333e-06
4 109.47 0.00057427
---------------- Step 111000 ----- CPU = 295.0368 (sec) ----------------
TotEng = -3313.7478 KinEng = 647.8253 Temp = 298.5329
PotEng = -3961.5732 E_bond = 1.6624 E_angle = 2.7626
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6366
E_coul = 14743.4107 E_long = -19424.0454 Press = -791.6241
Volume = 10979.9507
SHAKE stats (type/ave/delta) on step 112000
3 0.999932 8.31208e-06
4 109.47 0.000599225
---------------- Step 112000 ----- CPU = 297.8227 (sec) ----------------
TotEng = -3301.4363 KinEng = 641.9312 Temp = 295.8168
PotEng = -3943.3675 E_bond = 1.5136 E_angle = 2.1112
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6920
E_coul = 14750.4408 E_long = -19424.1251 Press = 39.2827
Volume = 10888.2831
SHAKE stats (type/ave/delta) on step 113000
3 0.999986 6.8944e-06
4 109.47 0.000521145
---------------- Step 113000 ----- CPU = 300.4435 (sec) ----------------
TotEng = -3267.9671 KinEng = 682.9524 Temp = 314.7203
PotEng = -3950.9195 E_bond = 2.0018 E_angle = 3.3413
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.2256
E_coul = 14724.3988 E_long = -19425.8870 Press = 600.2555
Volume = 10989.5288
SHAKE stats (type/ave/delta) on step 114000
3 1.00002 4.08105e-06
4 109.47 0.000490995
---------------- Step 114000 ----- CPU = 303.0168 (sec) ----------------
TotEng = -3398.6827 KinEng = 620.3246 Temp = 285.8600
PotEng = -4019.0073 E_bond = 0.4891 E_angle = 3.0852
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.1659
E_coul = 14600.3313 E_long = -19426.0787 Press = 912.4412
Volume = 10811.4510
SHAKE stats (type/ave/delta) on step 115000
3 0.9999 3.55014e-06
4 109.47 0.000381398
---------------- Step 115000 ----- CPU = 305.6983 (sec) ----------------
TotEng = -3329.9589 KinEng = 653.5989 Temp = 301.1935
PotEng = -3983.5578 E_bond = 1.1400 E_angle = 2.9414
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7836
E_coul = 14676.7002 E_long = -19427.1231 Press = 124.2283
Volume = 10958.9467
SHAKE stats (type/ave/delta) on step 116000
3 1.00005 8.98428e-06
4 109.47 0.000995179
---------------- Step 116000 ----- CPU = 308.4332 (sec) ----------------
TotEng = -3379.6233 KinEng = 643.3188 Temp = 296.4562
PotEng = -4022.9421 E_bond = 1.6436 E_angle = 2.8128
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.6813
E_coul = 14713.5662 E_long = -19424.6460 Press = -1710.5117
Volume = 10960.6980
SHAKE stats (type/ave/delta) on step 117000
3 1.00008 7.25463e-06
4 109.47 0.000619621
---------------- Step 117000 ----- CPU = 311.3099 (sec) ----------------
TotEng = -3349.8843 KinEng = 667.3861 Temp = 307.5470
PotEng = -4017.2704 E_bond = 2.5143 E_angle = 2.3361
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4128
E_coul = 14696.0768 E_long = -19424.6104 Press = -632.4125
Volume = 10723.4467
SHAKE stats (type/ave/delta) on step 118000
3 1.00001 6.21526e-06
4 109.47 0.000593146
---------------- Step 118000 ----- CPU = 314.3011 (sec) ----------------
TotEng = -3406.2779 KinEng = 634.8283 Temp = 292.5436
PotEng = -4041.1062 E_bond = 1.1933 E_angle = 1.5277
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3129
E_coul = 14648.7043 E_long = -19425.8443 Press = -475.8572
Volume = 10734.7578
SHAKE stats (type/ave/delta) on step 119000
3 1.00004 6.7095e-06
4 109.47 0.000540632
---------------- Step 119000 ----- CPU = 317.2081 (sec) ----------------
TotEng = -3330.6035 KinEng = 654.5454 Temp = 301.6297
PotEng = -3985.1488 E_bond = 2.2448 E_angle = 4.6920
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.6773
E_coul = 14737.6278 E_long = -19427.3907 Press = -1264.6439
Volume = 11132.0544
SHAKE stats (type/ave/delta) on step 120000
3 0.99999 4.47879e-06
4 109.47 0.000508963
---------------- Step 120000 ----- CPU = 320.0775 (sec) ----------------
TotEng = -3442.8330 KinEng = 618.9082 Temp = 285.2073
PotEng = -4061.7412 E_bond = 4.3661 E_angle = 1.8766
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.9608
E_coul = 14564.5869 E_long = -19423.5316 Press = 53.2827
Volume = 10864.4840
SHAKE stats (type/ave/delta) on step 121000
3 0.999956 5.18922e-06
4 109.47 0.000567087
---------------- Step 121000 ----- CPU = 322.9101 (sec) ----------------
TotEng = -3415.7995 KinEng = 627.4346 Temp = 289.1364
PotEng = -4043.2341 E_bond = 0.4797 E_angle = 4.7607
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3985
E_coul = 14628.2566 E_long = -19428.1297 Press = -78.4261
Volume = 10788.3560
SHAKE stats (type/ave/delta) on step 122000
3 0.999985 6.44382e-06
4 109.47 0.000519064
---------------- Step 122000 ----- CPU = 325.7318 (sec) ----------------
TotEng = -3415.7611 KinEng = 648.2187 Temp = 298.7142
PotEng = -4063.9799 E_bond = 2.8424 E_angle = 1.7026
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7401
E_coul = 14610.1019 E_long = -19428.3668 Press = 120.9800
Volume = 10696.6647
SHAKE stats (type/ave/delta) on step 123000
3 0.999934 5.17907e-06
4 109.47 0.000378471
---------------- Step 123000 ----- CPU = 328.5837 (sec) ----------------
TotEng = -3345.5560 KinEng = 663.3087 Temp = 305.6680
PotEng = -4008.8647 E_bond = 1.2056 E_angle = 4.0836
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.5457
E_coul = 14713.7131 E_long = -19425.4127 Press = -1076.4443
Volume = 10924.1895
SHAKE stats (type/ave/delta) on step 124000
3 1.00007 4.49635e-06
4 109.47 0.00037348
---------------- Step 124000 ----- CPU = 331.2349 (sec) ----------------
TotEng = -3338.5408 KinEng = 683.1440 Temp = 314.8086
PotEng = -4021.6848 E_bond = 1.7359 E_angle = 2.4354
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5190
E_coul = 14658.6743 E_long = -19426.0494 Press = 28.0730
Volume = 10671.6423
SHAKE stats (type/ave/delta) on step 125000
3 1.00004 6.35199e-06
4 109.47 0.000545153
---------------- Step 125000 ----- CPU = 333.9375 (sec) ----------------
TotEng = -3370.6699 KinEng = 674.1008 Temp = 310.6413
PotEng = -4044.7706 E_bond = 2.3162 E_angle = 2.8554
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.4876
E_coul = 14612.9861 E_long = -19425.4160 Press = 100.8949
Volume = 10943.1271
SHAKE stats (type/ave/delta) on step 126000
3 0.999944 6.87067e-06
4 109.47 0.00053289
---------------- Step 126000 ----- CPU = 336.7304 (sec) ----------------
TotEng = -3323.2191 KinEng = 660.9310 Temp = 304.5723
PotEng = -3984.1501 E_bond = 0.8335 E_angle = 4.1641
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.0585
E_coul = 14633.7881 E_long = -19425.9943 Press = 859.2519
Volume = 11378.0758
SHAKE stats (type/ave/delta) on step 127000
3 0.999929 6.46551e-06
4 109.47 0.00082663
---------------- Step 127000 ----- CPU = 339.3748 (sec) ----------------
TotEng = -3362.0241 KinEng = 632.7811 Temp = 291.6002
PotEng = -3994.8051 E_bond = 2.2938 E_angle = 1.7599
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.1834
E_coul = 14724.8193 E_long = -19427.8616 Press = -1515.5942
Volume = 11138.8485
SHAKE stats (type/ave/delta) on step 128000
3 1.00013 4.80045e-06
4 109.47 0.000381866
---------------- Step 128000 ----- CPU = 342.1452 (sec) ----------------
TotEng = -3357.6753 KinEng = 661.8608 Temp = 305.0008
PotEng = -4019.5361 E_bond = 1.1772 E_angle = 4.6809
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5589
E_coul = 14665.2565 E_long = -19428.2096 Press = 73.9158
Volume = 10686.8641
SHAKE stats (type/ave/delta) on step 129000
3 1.00018 1.06662e-05
4 109.47 0.000613803
---------------- Step 129000 ----- CPU = 344.7805 (sec) ----------------
TotEng = -3358.1818 KinEng = 682.5883 Temp = 314.5525
PotEng = -4040.7701 E_bond = 3.6734 E_angle = 3.6318
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.4828
E_coul = 14615.3678 E_long = -19424.9259 Press = 381.5139
Volume = 10820.1274
SHAKE stats (type/ave/delta) on step 130000
3 1.00002 5.36363e-06
4 109.47 0.000405371
---------------- Step 130000 ----- CPU = 347.4900 (sec) ----------------
TotEng = -3378.4001 KinEng = 659.4613 Temp = 303.8951
PotEng = -4037.8615 E_bond = 0.9082 E_angle = 2.8692
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.7512
E_coul = 14628.6484 E_long = -19424.0385 Press = -291.1292
Volume = 11112.5701
SHAKE stats (type/ave/delta) on step 131000
3 0.999988 8.0926e-06
4 109.47 0.000657268
---------------- Step 131000 ----- CPU = 350.1895 (sec) ----------------
TotEng = -3429.5247 KinEng = 643.1033 Temp = 296.3569
PotEng = -4072.6281 E_bond = 2.0473 E_angle = 2.1413
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.2534
E_coul = 14559.4722 E_long = -19427.5423 Press = -18.9800
Volume = 11032.9974
SHAKE stats (type/ave/delta) on step 132000
3 1.00015 3.49763e-06
4 109.47 0.000385887
---------------- Step 132000 ----- CPU = 353.2725 (sec) ----------------
TotEng = -3383.7891 KinEng = 686.5089 Temp = 316.3592
PotEng = -4070.2981 E_bond = 1.9219 E_angle = 2.0924
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.6991
E_coul = 14557.0171 E_long = -19425.0285 Press = 315.6446
Volume = 10883.7388
SHAKE stats (type/ave/delta) on step 133000
3 1.00004 3.69593e-06
4 109.47 0.000348453
---------------- Step 133000 ----- CPU = 356.2753 (sec) ----------------
TotEng = -3337.4646 KinEng = 667.8532 Temp = 307.7622
PotEng = -4005.3178 E_bond = 1.7069 E_angle = 1.9351
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.3458
E_coul = 14699.5887 E_long = -19426.8943 Press = -283.2529
Volume = 10816.0350
SHAKE stats (type/ave/delta) on step 134000
3 0.999974 5.99548e-06
4 109.47 0.000465003
---------------- Step 134000 ----- CPU = 359.0202 (sec) ----------------
TotEng = -3373.5368 KinEng = 618.7230 Temp = 285.1219
PotEng = -3992.2599 E_bond = 1.8398 E_angle = 3.4368
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.9808
E_coul = 14643.4081 E_long = -19428.9254 Press = 1246.0505
Volume = 10779.3189
SHAKE stats (type/ave/delta) on step 135000
3 1.00002 4.13937e-06
4 109.47 0.000411595
---------------- Step 135000 ----- CPU = 361.7796 (sec) ----------------
TotEng = -3363.4556 KinEng = 661.6909 Temp = 304.9225
PotEng = -4025.1465 E_bond = 1.5801 E_angle = 1.7572
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.7870
E_coul = 14696.1313 E_long = -19425.4021 Press = -1175.5696
Volume = 10779.7557
SHAKE stats (type/ave/delta) on step 136000
3 0.999976 1.51995e-05
4 109.47 0.00119235
---------------- Step 136000 ----- CPU = 364.5081 (sec) ----------------
TotEng = -3389.6739 KinEng = 656.8256 Temp = 302.6805
PotEng = -4046.4995 E_bond = 1.4331 E_angle = 2.9525
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7374
E_coul = 14641.9217 E_long = -19427.5442 Press = -872.5856
Volume = 10846.5669
SHAKE stats (type/ave/delta) on step 137000
3 0.99995 2.03168e-05
4 109.47 0.00129579
---------------- Step 137000 ----- CPU = 367.2619 (sec) ----------------
TotEng = -3428.0700 KinEng = 687.8762 Temp = 316.9893
PotEng = -4115.9461 E_bond = 1.6510 E_angle = 3.4230
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6585
E_coul = 14533.2879 E_long = -19427.9666 Press = -221.7399
Volume = 10853.9156
SHAKE stats (type/ave/delta) on step 138000
3 0.999987 8.77015e-06
4 109.47 0.000627326
---------------- Step 138000 ----- CPU = 369.9129 (sec) ----------------
TotEng = -3406.3525 KinEng = 654.7538 Temp = 301.7257
PotEng = -4061.1063 E_bond = 1.5898 E_angle = 2.0415
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.0381
E_coul = 14572.7408 E_long = -19427.5164 Press = 706.4525
Volume = 10942.1726
SHAKE stats (type/ave/delta) on step 139000
3 0.99981 9.86914e-06
4 109.47 0.00068237
---------------- Step 139000 ----- CPU = 372.8842 (sec) ----------------
TotEng = -3375.2413 KinEng = 644.6377 Temp = 297.0640
PotEng = -4019.8790 E_bond = 2.4068 E_angle = 1.8674
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.7554
E_coul = 14619.9077 E_long = -19427.8163 Press = 307.8156
Volume = 11022.8102
SHAKE stats (type/ave/delta) on step 140000
3 1.00007 5.57993e-06
4 109.47 0.00065539
---------------- Step 140000 ----- CPU = 375.6496 (sec) ----------------
TotEng = -3370.5928 KinEng = 651.5803 Temp = 300.2633
PotEng = -4022.1731 E_bond = 3.1117 E_angle = 2.1337
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9338
E_coul = 14641.9196 E_long = -19428.2720 Press = -124.2331
Volume = 10974.5091
SHAKE stats (type/ave/delta) on step 141000
3 0.999946 8.4929e-06
4 109.47 0.000643171
---------------- Step 141000 ----- CPU = 378.3183 (sec) ----------------
TotEng = -3291.2257 KinEng = 689.1895 Temp = 317.5945
PotEng = -3980.4152 E_bond = 1.1212 E_angle = 1.8123
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2710
E_coul = 14698.7490 E_long = -19428.3685 Press = 455.9190
Volume = 10779.5200
SHAKE stats (type/ave/delta) on step 142000
3 1.00001 5.9772e-06
4 109.47 0.000370058
---------------- Step 142000 ----- CPU = 381.2325 (sec) ----------------
TotEng = -3379.8594 KinEng = 664.1355 Temp = 306.0490
PotEng = -4043.9949 E_bond = 2.1030 E_angle = 1.9707
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 863.1053
E_coul = 14516.7823 E_long = -19427.9562 Press = 2193.8265
Volume = 10722.6101
SHAKE stats (type/ave/delta) on step 143000
3 0.999951 4.11623e-06
4 109.47 0.000427497
---------------- Step 143000 ----- CPU = 384.1603 (sec) ----------------
TotEng = -3371.6807 KinEng = 666.8739 Temp = 307.3109
PotEng = -4038.5546 E_bond = 2.1659 E_angle = 3.1668
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2073
E_coul = 14673.5496 E_long = -19426.6442 Press = -1422.8905
Volume = 10935.8200
SHAKE stats (type/ave/delta) on step 144000
3 0.999961 4.77634e-06
4 109.47 0.000402963
---------------- Step 144000 ----- CPU = 387.0489 (sec) ----------------
TotEng = -3350.4465 KinEng = 636.9885 Temp = 293.5391
PotEng = -3987.4351 E_bond = 3.8659 E_angle = 2.0721
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4784
E_coul = 14713.0657 E_long = -19427.9172 Press = -639.6664
Volume = 11058.0557
SHAKE stats (type/ave/delta) on step 145000
3 0.999993 1.13608e-05
4 109.47 0.00133828
---------------- Step 145000 ----- CPU = 389.7413 (sec) ----------------
TotEng = -3377.3848 KinEng = 682.5519 Temp = 314.5357
PotEng = -4059.9367 E_bond = 3.5902 E_angle = 3.6349
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.1600
E_coul = 14673.6725 E_long = -19425.9943 Press = -1544.9812
Volume = 10997.2975
SHAKE stats (type/ave/delta) on step 146000
3 1.00003 3.99936e-06
4 109.47 0.000387849
---------------- Step 146000 ----- CPU = 392.5747 (sec) ----------------
TotEng = -3417.9086 KinEng = 639.9480 Temp = 294.9029
PotEng = -4057.8566 E_bond = 1.6406 E_angle = 3.0176
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.1812
E_coul = 14581.3464 E_long = -19427.0424 Press = 222.9908
Volume = 10906.2472
SHAKE stats (type/ave/delta) on step 147000
3 0.999943 7.13808e-06
4 109.47 0.000723486
---------------- Step 147000 ----- CPU = 395.2999 (sec) ----------------
TotEng = -3369.2805 KinEng = 631.8285 Temp = 291.1612
PotEng = -4001.1090 E_bond = 4.0832 E_angle = 2.4505
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1684
E_coul = 14693.6599 E_long = -19425.4709 Press = -680.9861
Volume = 10877.2286
SHAKE stats (type/ave/delta) on step 148000
3 0.999986 8.64489e-06
4 109.47 0.000659253
---------------- Step 148000 ----- CPU = 397.9674 (sec) ----------------
TotEng = -3355.8839 KinEng = 621.5778 Temp = 286.4374
PotEng = -3977.4617 E_bond = 1.7865 E_angle = 2.4882
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6252
E_coul = 14716.9642 E_long = -19425.3258 Press = -633.1282
Volume = 11075.9876
SHAKE stats (type/ave/delta) on step 149000
3 1.00006 9.43381e-06
4 109.47 0.00100813
---------------- Step 149000 ----- CPU = 400.6890 (sec) ----------------
TotEng = -3365.3115 KinEng = 659.4356 Temp = 303.8832
PotEng = -4024.7471 E_bond = 2.8351 E_angle = 1.7093
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3608
E_coul = 14632.5495 E_long = -19425.2019 Press = 451.3653
Volume = 11032.3816
SHAKE stats (type/ave/delta) on step 150000
3 1.00005 1.1656e-05
4 109.47 0.000834739
---------------- Step 150000 ----- CPU = 403.5256 (sec) ----------------
TotEng = -3372.0613 KinEng = 645.3979 Temp = 297.4143
PotEng = -4017.4593 E_bond = 1.1112 E_angle = 3.2125
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.2504
E_coul = 14609.1163 E_long = -19425.1495 Press = 1395.1014
Volume = 10554.6642
SHAKE stats (type/ave/delta) on step 151000
3 0.999986 6.55751e-06
4 109.47 0.000493494
---------------- Step 151000 ----- CPU = 406.2357 (sec) ----------------
TotEng = -3352.3072 KinEng = 628.6637 Temp = 289.7028
PotEng = -3980.9709 E_bond = 2.8524 E_angle = 3.6022
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.2115
E_coul = 14740.1313 E_long = -19425.7683 Press = -1271.7873
Volume = 10939.5162
SHAKE stats (type/ave/delta) on step 152000
3 1.00007 4.03327e-06
4 109.47 0.000371356
---------------- Step 152000 ----- CPU = 409.0747 (sec) ----------------
TotEng = -3423.4855 KinEng = 655.1855 Temp = 301.9247
PotEng = -4078.6710 E_bond = 3.5756 E_angle = 1.7157
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4040
E_coul = 14587.9164 E_long = -19427.2827 Press = 241.3812
Volume = 10656.9983
SHAKE stats (type/ave/delta) on step 153000
3 1.00002 4.53223e-06
4 109.47 0.000400022
---------------- Step 153000 ----- CPU = 411.9609 (sec) ----------------
TotEng = -3381.0745 KinEng = 614.7305 Temp = 283.2821
PotEng = -3995.8050 E_bond = 1.8190 E_angle = 2.9666
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1952
E_coul = 14688.4997 E_long = -19428.2854 Press = 247.6884
Volume = 10857.3590
SHAKE stats (type/ave/delta) on step 154000
3 1.0001 6.83716e-06
4 109.47 0.000623559
---------------- Step 154000 ----- CPU = 414.6903 (sec) ----------------
TotEng = -3361.4219 KinEng = 650.6532 Temp = 299.8361
PotEng = -4012.0751 E_bond = 4.2423 E_angle = 1.5985
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5429
E_coul = 14655.8870 E_long = -19427.3458 Press = -523.0040
Volume = 10920.5870
SHAKE stats (type/ave/delta) on step 155000
3 0.999997 7.02946e-06
4 109.47 0.000596335
---------------- Step 155000 ----- CPU = 417.4456 (sec) ----------------
TotEng = -3353.5890 KinEng = 635.8673 Temp = 293.0224
PotEng = -3989.4563 E_bond = 2.3418 E_angle = 3.7916
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.6760
E_coul = 14687.0423 E_long = -19425.3080 Press = -593.6722
Volume = 11114.2123
SHAKE stats (type/ave/delta) on step 156000
3 1.00011 8.89886e-06
4 109.47 0.000547156
---------------- Step 156000 ----- CPU = 420.0834 (sec) ----------------
TotEng = -3380.2941 KinEng = 628.7402 Temp = 289.7381
PotEng = -4009.0344 E_bond = 2.2767 E_angle = 2.4149
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6172
E_coul = 14705.3149 E_long = -19424.6581 Press = -446.9024
Volume = 10781.2952
SHAKE stats (type/ave/delta) on step 157000
3 1.00009 5.92434e-06
4 109.47 0.000565754
---------------- Step 157000 ----- CPU = 422.9789 (sec) ----------------
TotEng = -3435.9687 KinEng = 627.6128 Temp = 289.2185
PotEng = -4063.5815 E_bond = 3.0157 E_angle = 2.6178
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 834.9417
E_coul = 14522.8107 E_long = -19426.9673 Press = 1013.3351
Volume = 10776.0127
SHAKE stats (type/ave/delta) on step 158000
3 1.00005 4.20791e-06
4 109.47 0.000381158
---------------- Step 158000 ----- CPU = 425.6927 (sec) ----------------
TotEng = -3379.7184 KinEng = 648.8150 Temp = 298.9890
PotEng = -4028.5335 E_bond = 2.9997 E_angle = 1.8548
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.2065
E_coul = 14652.1738 E_long = -19427.7683 Press = -193.3698
Volume = 10906.2167
SHAKE stats (type/ave/delta) on step 159000
3 0.999969 5.32216e-06
4 109.47 0.000562685
---------------- Step 159000 ----- CPU = 428.3532 (sec) ----------------
TotEng = -3353.2309 KinEng = 639.3670 Temp = 294.6351
PotEng = -3992.5980 E_bond = 0.5142 E_angle = 2.5489
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.7285
E_coul = 14730.3839 E_long = -19427.7734 Press = -573.8228
Volume = 10628.5532
SHAKE stats (type/ave/delta) on step 160000
3 0.999968 8.31908e-06
4 109.47 0.000652333
---------------- Step 160000 ----- CPU = 431.0408 (sec) ----------------
TotEng = -3333.4727 KinEng = 652.6074 Temp = 300.7366
PotEng = -3986.0801 E_bond = 2.1708 E_angle = 2.4117
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.1075
E_coul = 14751.5013 E_long = -19427.2713 Press = -1179.1525
Volume = 11000.6405
SHAKE stats (type/ave/delta) on step 161000
3 0.99998 4.39529e-06
4 109.47 0.000399309
---------------- Step 161000 ----- CPU = 433.8322 (sec) ----------------
TotEng = -3339.4330 KinEng = 655.6326 Temp = 302.1307
PotEng = -3995.0656 E_bond = 0.9736 E_angle = 3.3228
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9033
E_coul = 14727.3481 E_long = -19427.6135 Press = -848.9278
Volume = 10836.7889
SHAKE stats (type/ave/delta) on step 162000
3 0.999933 5.08337e-06
4 109.47 0.000350185
---------------- Step 162000 ----- CPU = 436.5806 (sec) ----------------
TotEng = -3330.0537 KinEng = 657.3796 Temp = 302.9358
PotEng = -3987.4334 E_bond = 1.4164 E_angle = 4.8044
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.0884
E_coul = 14685.2199 E_long = -19427.9624 Press = 49.4572
Volume = 10954.4840
SHAKE stats (type/ave/delta) on step 163000
3 1.00012 6.44118e-06
4 109.47 0.00074369
---------------- Step 163000 ----- CPU = 439.2983 (sec) ----------------
TotEng = -3407.7679 KinEng = 633.5134 Temp = 291.9377
PotEng = -4041.2814 E_bond = 2.8733 E_angle = 1.1808
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0674
E_coul = 14630.0700 E_long = -19426.4728 Press = -87.2625
Volume = 10873.9200
SHAKE stats (type/ave/delta) on step 164000
3 1.00003 6.48166e-06
4 109.47 0.000664267
---------------- Step 164000 ----- CPU = 442.0506 (sec) ----------------
TotEng = -3322.0333 KinEng = 643.9998 Temp = 296.7701
PotEng = -3966.0332 E_bond = 4.4898 E_angle = 3.1618
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5772
E_coul = 14700.5702 E_long = -19427.8322 Press = 831.6021
Volume = 10866.0882
SHAKE stats (type/ave/delta) on step 165000
3 1.00001 3.93236e-06
4 109.47 0.000449501
---------------- Step 165000 ----- CPU = 444.7817 (sec) ----------------
TotEng = -3393.6982 KinEng = 615.0758 Temp = 283.4412
PotEng = -4008.7739 E_bond = 2.0709 E_angle = 2.6416
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8116
E_coul = 14652.5454 E_long = -19427.8435 Press = -75.8993
Volume = 10924.2612
SHAKE stats (type/ave/delta) on step 166000
3 0.999996 5.91194e-06
4 109.47 0.000447005
---------------- Step 166000 ----- CPU = 447.3962 (sec) ----------------
TotEng = -3376.5448 KinEng = 652.9278 Temp = 300.8842
PotEng = -4029.4725 E_bond = 1.8926 E_angle = 2.6290
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.2323
E_coul = 14617.8051 E_long = -19428.0316 Press = 236.9906
Volume = 10960.3582
SHAKE stats (type/ave/delta) on step 167000
3 1.00005 3.76938e-06
4 109.47 0.000388667
---------------- Step 167000 ----- CPU = 450.0937 (sec) ----------------
TotEng = -3373.9913 KinEng = 617.4918 Temp = 284.5545
PotEng = -3991.4831 E_bond = 2.7943 E_angle = 1.8340
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.7605
E_coul = 14686.1020 E_long = -19423.9738 Press = -425.8242
Volume = 11038.8864
SHAKE stats (type/ave/delta) on step 168000
3 0.999907 4.33557e-06
4 109.47 0.000383069
---------------- Step 168000 ----- CPU = 452.8473 (sec) ----------------
TotEng = -3363.5018 KinEng = 665.1492 Temp = 306.5162
PotEng = -4028.6510 E_bond = 1.1644 E_angle = 1.6975
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.5175
E_coul = 14697.7860 E_long = -19426.8165 Press = -1278.9612
Volume = 11131.3703
SHAKE stats (type/ave/delta) on step 169000
3 1.00002 4.97369e-06
4 109.47 0.000434629
---------------- Step 169000 ----- CPU = 455.5064 (sec) ----------------
TotEng = -3377.9079 KinEng = 640.5726 Temp = 295.1907
PotEng = -4018.4805 E_bond = 1.6589 E_angle = 2.1580
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.2395
E_coul = 14627.9374 E_long = -19426.4742 Press = 96.6989
Volume = 11077.0035
SHAKE stats (type/ave/delta) on step 170000
3 1.00001 5.78692e-06
4 109.47 0.000483244
---------------- Step 170000 ----- CPU = 458.1252 (sec) ----------------
TotEng = -3338.2731 KinEng = 655.8057 Temp = 302.2105
PotEng = -3994.0788 E_bond = 2.2357 E_angle = 3.4107
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.0731
E_coul = 14638.9434 E_long = -19426.7417 Press = 794.4857
Volume = 10794.2976
SHAKE stats (type/ave/delta) on step 171000
3 1.00006 7.07009e-06
4 109.47 0.000924301
---------------- Step 171000 ----- CPU = 460.7585 (sec) ----------------
TotEng = -3305.8866 KinEng = 668.3384 Temp = 307.9858
PotEng = -3974.2250 E_bond = 1.0807 E_angle = 1.7646
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.3534
E_coul = 14769.0420 E_long = -19425.4656 Press = -1276.7946
Volume = 11065.7186
SHAKE stats (type/ave/delta) on step 172000
3 0.99996 3.95364e-06
4 109.47 0.000353638
---------------- Step 172000 ----- CPU = 463.5928 (sec) ----------------
TotEng = -3363.1039 KinEng = 643.0445 Temp = 296.3298
PotEng = -4006.1484 E_bond = 1.7962 E_angle = 1.8910
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5752
E_coul = 14686.7726 E_long = -19428.1834 Press = -416.5240
Volume = 10884.4825
SHAKE stats (type/ave/delta) on step 173000
3 1.00003 5.20024e-06
4 109.47 0.00056618
---------------- Step 173000 ----- CPU = 466.3750 (sec) ----------------
TotEng = -3377.5190 KinEng = 664.3098 Temp = 306.1294
PotEng = -4041.8288 E_bond = 0.7869 E_angle = 1.5847
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9011
E_coul = 14643.2521 E_long = -19426.3536 Press = -470.3184
Volume = 10829.1529
SHAKE stats (type/ave/delta) on step 174000
3 1.00007 6.17601e-06
4 109.47 0.000541763
---------------- Step 174000 ----- CPU = 469.1100 (sec) ----------------
TotEng = -3346.4388 KinEng = 641.7005 Temp = 295.7104
PotEng = -3988.1393 E_bond = 1.6157 E_angle = 2.1959
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.1302
E_coul = 14716.1810 E_long = -19425.2622 Press = -464.8673
Volume = 10808.5186
SHAKE stats (type/ave/delta) on step 175000
3 0.999942 9.76348e-06
4 109.47 0.000757008
---------------- Step 175000 ----- CPU = 471.7586 (sec) ----------------
TotEng = -3370.5199 KinEng = 677.8838 Temp = 312.3846
PotEng = -4048.4037 E_bond = 2.2774 E_angle = 2.0503
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.8302
E_coul = 14551.1978 E_long = -19427.7595 Press = 1720.1195
Volume = 10762.0388
SHAKE stats (type/ave/delta) on step 176000
3 0.999951 4.01431e-06
4 109.47 0.000391613
---------------- Step 176000 ----- CPU = 474.4980 (sec) ----------------
TotEng = -3395.0487 KinEng = 623.0622 Temp = 287.1215
PotEng = -4018.1109 E_bond = 1.8311 E_angle = 2.0131
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.9945
E_coul = 14676.0988 E_long = -19425.0483 Press = -762.9634
Volume = 10910.4495
SHAKE stats (type/ave/delta) on step 177000
3 0.999903 9.7641e-06
4 109.47 0.000997781
---------------- Step 177000 ----- CPU = 477.1504 (sec) ----------------
TotEng = -3371.4552 KinEng = 645.6403 Temp = 297.5260
PotEng = -4017.0955 E_bond = 0.8521 E_angle = 2.5315
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6528
E_coul = 14661.5382 E_long = -19427.6701 Press = -308.1974
Volume = 10901.3713
SHAKE stats (type/ave/delta) on step 178000
3 0.999953 4.56824e-06
4 109.47 0.00042514
---------------- Step 178000 ----- CPU = 479.7721 (sec) ----------------
TotEng = -3394.7202 KinEng = 646.5474 Temp = 297.9440
PotEng = -4041.2676 E_bond = 1.2497 E_angle = 4.7739
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.2290
E_coul = 14576.6110 E_long = -19427.1311 Press = 645.5633
Volume = 10896.3343
SHAKE stats (type/ave/delta) on step 179000
3 0.999988 8.43209e-06
4 109.47 0.000783634
---------------- Step 179000 ----- CPU = 482.5557 (sec) ----------------
TotEng = -3385.4973 KinEng = 637.8698 Temp = 293.9452
PotEng = -4023.3671 E_bond = 1.9331 E_angle = 6.8388
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.9524
E_coul = 14664.7976 E_long = -19426.8891 Press = -199.8012
Volume = 10745.4131
SHAKE stats (type/ave/delta) on step 180000
3 1.00004 6.25254e-06
4 109.47 0.00046821
---------------- Step 180000 ----- CPU = 485.2667 (sec) ----------------
TotEng = -3318.2557 KinEng = 681.3243 Temp = 313.9700
PotEng = -3999.5800 E_bond = 1.7780 E_angle = 3.7285
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.3044
E_coul = 14710.3571 E_long = -19423.7481 Press = -1059.5256
Volume = 10887.2885
SHAKE stats (type/ave/delta) on step 181000
3 0.999989 1.07809e-05
4 109.47 0.000895684
---------------- Step 181000 ----- CPU = 487.9355 (sec) ----------------
TotEng = -3395.3454 KinEng = 641.6428 Temp = 295.6839
PotEng = -4036.9882 E_bond = 2.9585 E_angle = 3.3183
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.1329
E_coul = 14573.5321 E_long = -19426.9301 Press = 1193.7288
Volume = 10729.2331
SHAKE stats (type/ave/delta) on step 182000
3 0.999946 4.13628e-06
4 109.47 0.000371361
---------------- Step 182000 ----- CPU = 490.5662 (sec) ----------------
TotEng = -3362.4384 KinEng = 662.3775 Temp = 305.2389
PotEng = -4024.8159 E_bond = 0.8555 E_angle = 1.9308
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.2823
E_coul = 14603.1148 E_long = -19425.9992 Press = 576.1145
Volume = 11039.5230
SHAKE stats (type/ave/delta) on step 183000
3 1.00002 4.27562e-06
4 109.47 0.000385011
---------------- Step 183000 ----- CPU = 493.4171 (sec) ----------------
TotEng = -3361.5848 KinEng = 661.6101 Temp = 304.8853
PotEng = -4023.1949 E_bond = 1.2650 E_angle = 2.4729
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5377
E_coul = 14627.0014 E_long = -19426.4718 Press = 167.6931
Volume = 10934.1613
SHAKE stats (type/ave/delta) on step 184000
3 0.999963 1.30021e-05
4 109.47 0.000619921
---------------- Step 184000 ----- CPU = 496.2440 (sec) ----------------
TotEng = -3373.6970 KinEng = 662.9535 Temp = 305.5043
PotEng = -4036.6505 E_bond = 0.9444 E_angle = 3.1732
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.3006
E_coul = 14627.7822 E_long = -19427.8510 Press = -30.6729
Volume = 10950.7104
SHAKE stats (type/ave/delta) on step 185000
3 1.00008 1.02884e-05
4 109.47 0.00078832
---------------- Step 185000 ----- CPU = 499.0663 (sec) ----------------
TotEng = -3400.8101 KinEng = 672.4821 Temp = 309.8953
PotEng = -4073.2921 E_bond = 1.3212 E_angle = 5.0515
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1626
E_coul = 14599.6387 E_long = -19427.4661 Press = -550.1648
Volume = 10928.4372
SHAKE stats (type/ave/delta) on step 186000
3 1.00005 4.15971e-06
4 109.47 0.000391538
---------------- Step 186000 ----- CPU = 501.8157 (sec) ----------------
TotEng = -3304.2598 KinEng = 694.8653 Temp = 320.2100
PotEng = -3999.1251 E_bond = 2.8176 E_angle = 4.9018
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5250
E_coul = 14708.6943 E_long = -19429.0638 Press = -989.7250
Volume = 11094.2122
SHAKE stats (type/ave/delta) on step 187000
3 0.999969 7.64152e-06
4 109.47 0.000895323
---------------- Step 187000 ----- CPU = 504.4631 (sec) ----------------
TotEng = -3377.1133 KinEng = 638.6116 Temp = 294.2870
PotEng = -4015.7250 E_bond = 0.5813 E_angle = 2.4812
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.1515
E_coul = 14600.8631 E_long = -19425.8019 Press = 1135.0901
Volume = 10889.9822
SHAKE stats (type/ave/delta) on step 188000
3 1.00001 3.78017e-06
4 109.47 0.000389119
---------------- Step 188000 ----- CPU = 507.1283 (sec) ----------------
TotEng = -3329.9609 KinEng = 637.2683 Temp = 293.6680
PotEng = -3967.2293 E_bond = 1.4967 E_angle = 3.4782
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.7843
E_coul = 14752.1647 E_long = -19428.1531 Press = -768.3641
Volume = 10940.3950
SHAKE stats (type/ave/delta) on step 189000
3 1.00005 4.92592e-06
4 109.47 0.000540343
---------------- Step 189000 ----- CPU = 509.8728 (sec) ----------------
TotEng = -3398.6350 KinEng = 650.3591 Temp = 299.7005
PotEng = -4048.9941 E_bond = 1.0676 E_angle = 3.1053
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9586
E_coul = 14631.6659 E_long = -19427.7915 Press = -359.2644
Volume = 10835.7133
SHAKE stats (type/ave/delta) on step 190000
3 0.999941 8.63307e-06
4 109.47 0.000723237
---------------- Step 190000 ----- CPU = 512.8169 (sec) ----------------
TotEng = -3323.7825 KinEng = 663.4108 Temp = 305.7151
PotEng = -3987.1933 E_bond = 0.7659 E_angle = 3.6121
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.4548
E_coul = 14705.4457 E_long = -19426.4718 Press = -238.9480
Volume = 10940.7827
SHAKE stats (type/ave/delta) on step 191000
3 1.0001 6.34281e-06
4 109.47 0.0005577
---------------- Step 191000 ----- CPU = 515.5991 (sec) ----------------
TotEng = -3292.7114 KinEng = 678.8620 Temp = 312.8354
PotEng = -3971.5734 E_bond = 0.7536 E_angle = 3.4007
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.8073
E_coul = 14672.2922 E_long = -19423.8273 Press = 1114.6258
Volume = 10874.2814
SHAKE stats (type/ave/delta) on step 192000
3 1.00003 9.00344e-06
4 109.47 0.000940941
---------------- Step 192000 ----- CPU = 518.3152 (sec) ----------------
TotEng = -3359.5226 KinEng = 639.9688 Temp = 294.9125
PotEng = -3999.4914 E_bond = 0.8429 E_angle = 1.4763
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4395
E_coul = 14693.7052 E_long = -19426.9554 Press = 0.4193
Volume = 10792.0098
SHAKE stats (type/ave/delta) on step 193000
3 1.00003 5.84508e-06
4 109.47 0.000487443
---------------- Step 193000 ----- CPU = 521.0519 (sec) ----------------
TotEng = -3335.6671 KinEng = 655.4853 Temp = 302.0628
PotEng = -3991.1524 E_bond = 1.6197 E_angle = 3.1920
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.0264
E_coul = 14718.5664 E_long = -19424.5569 Press = -323.3913
Volume = 10622.8631
SHAKE stats (type/ave/delta) on step 194000
3 0.999898 6.38948e-06
4 109.47 0.000460639
---------------- Step 194000 ----- CPU = 523.9655 (sec) ----------------
TotEng = -3467.5316 KinEng = 557.2290 Temp = 256.7840
PotEng = -4024.7605 E_bond = 0.8470 E_angle = 2.0453
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.9009
E_coul = 14651.3202 E_long = -19426.8740 Press = -278.8491
Volume = 10844.3333
SHAKE stats (type/ave/delta) on step 195000
3 1.00001 5.14763e-06
4 109.47 0.000432533
---------------- Step 195000 ----- CPU = 526.6089 (sec) ----------------
TotEng = -3349.7858 KinEng = 636.5689 Temp = 293.3457
PotEng = -3986.3547 E_bond = 1.2910 E_angle = 4.0809
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2242
E_coul = 14696.7134 E_long = -19427.6641 Press = 132.4606
Volume = 10893.4614
SHAKE stats (type/ave/delta) on step 196000
3 0.999987 9.26386e-06
4 109.47 0.000718391
---------------- Step 196000 ----- CPU = 529.2163 (sec) ----------------
TotEng = -3352.7923 KinEng = 632.6947 Temp = 291.5604
PotEng = -3985.4870 E_bond = 0.5873 E_angle = 2.5906
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6760
E_coul = 14685.9011 E_long = -19427.2419 Press = 21.1804
Volume = 10946.9854
SHAKE stats (type/ave/delta) on step 197000
3 0.99992 5.6474e-06
4 109.47 0.000400746
---------------- Step 197000 ----- CPU = 531.9337 (sec) ----------------
TotEng = -3356.0615 KinEng = 654.6109 Temp = 301.6599
PotEng = -4010.6724 E_bond = 0.6776 E_angle = 1.8038
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0352
E_coul = 14649.5723 E_long = -19425.7613 Press = 26.9283
Volume = 11004.7911
SHAKE stats (type/ave/delta) on step 198000
3 1.00002 8.12787e-06
4 109.47 0.000744766
---------------- Step 198000 ----- CPU = 534.8083 (sec) ----------------
TotEng = -3397.4897 KinEng = 615.2893 Temp = 283.5396
PotEng = -4012.7790 E_bond = 2.0124 E_angle = 1.9538
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 656.9756
E_coul = 14752.8215 E_long = -19426.5423 Press = -1977.0952
Volume = 11078.4787
SHAKE stats (type/ave/delta) on step 199000
3 0.999807 3.98721e-06
4 109.47 0.000373936
---------------- Step 199000 ----- CPU = 537.7964 (sec) ----------------
TotEng = -3338.5502 KinEng = 659.1323 Temp = 303.7435
PotEng = -3997.6826 E_bond = 0.9539 E_angle = 1.9277
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.5096
E_coul = 14690.5325 E_long = -19425.6062 Press = -301.3000
Volume = 10886.7714
SHAKE stats (type/ave/delta) on step 200000
3 0.999994 9.54421e-06
4 109.47 0.000541993
---------------- Step 200000 ----- CPU = 540.4938 (sec) ----------------
TotEng = -3366.0956 KinEng = 646.8846 Temp = 298.0994
PotEng = -4012.9802 E_bond = 1.8631 E_angle = 2.5485
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4461
E_coul = 14640.0005 E_long = -19424.8384 Press = -3.7527
Volume = 10904.1071
SHAKE stats (type/ave/delta) on step 201000
3 0.999951 1.33726e-05
4 109.47 0.000999427
---------------- Step 201000 ----- CPU = 543.1468 (sec) ----------------
TotEng = -3368.9233 KinEng = 661.5114 Temp = 304.8398
PotEng = -4030.4347 E_bond = 0.7795 E_angle = 3.3963
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2235
E_coul = 14628.6809 E_long = -19427.5149 Press = 608.9258
Volume = 10714.4376
SHAKE stats (type/ave/delta) on step 202000
3 1.00003 4.49564e-06
4 109.47 0.000389906
---------------- Step 202000 ----- CPU = 545.8564 (sec) ----------------
TotEng = -3443.4993 KinEng = 650.1136 Temp = 299.5874
PotEng = -4093.6129 E_bond = 0.9766 E_angle = 5.1590
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4639
E_coul = 14586.7047 E_long = -19427.9171 Press = -343.3081
Volume = 10622.8927
SHAKE stats (type/ave/delta) on step 203000
3 0.999959 7.86816e-06
4 109.47 0.00059428
---------------- Step 203000 ----- CPU = 548.6608 (sec) ----------------
TotEng = -3409.4996 KinEng = 630.7867 Temp = 290.6811
PotEng = -4040.2862 E_bond = 1.5974 E_angle = 2.7746
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5248
E_coul = 14646.1462 E_long = -19428.3292 Press = -493.8111
Volume = 10835.2578
SHAKE stats (type/ave/delta) on step 204000
3 0.999925 7.38437e-06
4 109.47 0.00073607
---------------- Step 204000 ----- CPU = 551.2892 (sec) ----------------
TotEng = -3424.1147 KinEng = 615.4201 Temp = 283.5999
PotEng = -4039.5349 E_bond = 1.3004 E_angle = 4.5981
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.2089
E_coul = 14659.7998 E_long = -19428.4421 Press = -876.0502
Volume = 10725.0829
SHAKE stats (type/ave/delta) on step 205000
3 0.999992 7.097e-06
4 109.47 0.00084949
---------------- Step 205000 ----- CPU = 553.9771 (sec) ----------------
TotEng = -3394.2938 KinEng = 662.0040 Temp = 305.0668
PotEng = -4056.2978 E_bond = 1.8025 E_angle = 1.3935
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1839
E_coul = 14637.6110 E_long = -19428.2887 Press = -585.7493
Volume = 10630.9755
SHAKE stats (type/ave/delta) on step 206000
3 1.00003 6.01205e-06
4 109.47 0.000548425
---------------- Step 206000 ----- CPU = 556.6323 (sec) ----------------
TotEng = -3349.5518 KinEng = 646.4560 Temp = 297.9019
PotEng = -3996.0078 E_bond = 1.8935 E_angle = 3.5169
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.2516
E_coul = 14698.9180 E_long = -19427.5878 Press = -372.1601
Volume = 10926.7190
SHAKE stats (type/ave/delta) on step 207000
3 0.999847 1.33402e-05
4 109.47 0.000851291
---------------- Step 207000 ----- CPU = 559.3707 (sec) ----------------
TotEng = -3361.2665 KinEng = 636.1808 Temp = 293.1669
PotEng = -3997.4472 E_bond = 1.5496 E_angle = 2.6414
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.0005
E_coul = 14743.6321 E_long = -19427.2709 Press = -1096.3571
Volume = 10993.7358
SHAKE stats (type/ave/delta) on step 208000
3 1.00007 1.44102e-05
4 109.47 0.000867543
---------------- Step 208000 ----- CPU = 562.2061 (sec) ----------------
TotEng = -3367.0955 KinEng = 656.6634 Temp = 302.6057
PotEng = -4023.7588 E_bond = 3.6895 E_angle = 1.3685
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.1320
E_coul = 14625.8529 E_long = -19426.8018 Press = -159.2503
Volume = 10922.3491
SHAKE stats (type/ave/delta) on step 209000
3 0.999943 1.33272e-05
4 109.47 0.00109738
---------------- Step 209000 ----- CPU = 564.9277 (sec) ----------------
TotEng = -3414.4782 KinEng = 629.2757 Temp = 289.9848
PotEng = -4043.7539 E_bond = 1.3374 E_angle = 1.2171
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.2434
E_coul = 14569.3449 E_long = -19426.8966 Press = 785.7417
Volume = 10866.9167
SHAKE stats (type/ave/delta) on step 210000
3 1.00003 3.63631e-06
4 109.47 0.0003615
---------------- Step 210000 ----- CPU = 567.7708 (sec) ----------------
TotEng = -3381.2057 KinEng = 614.3647 Temp = 283.1135
PotEng = -3995.5704 E_bond = 2.8346 E_angle = 2.3873
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.3269
E_coul = 14650.0700 E_long = -19427.1892 Press = 1030.6124
Volume = 10769.1034
SHAKE stats (type/ave/delta) on step 211000
3 1.00001 7.43308e-06
4 109.47 0.000676594
---------------- Step 211000 ----- CPU = 570.5327 (sec) ----------------
TotEng = -3331.9003 KinEng = 650.1623 Temp = 299.6099
PotEng = -3982.0626 E_bond = 0.3667 E_angle = 2.5070
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8321
E_coul = 14684.3200 E_long = -19426.0884 Press = 770.3359
Volume = 10820.9270
SHAKE stats (type/ave/delta) on step 212000
3 1.00003 1.06166e-05
4 109.47 0.000991599
---------------- Step 212000 ----- CPU = 573.2611 (sec) ----------------
TotEng = -3393.0383 KinEng = 645.1249 Temp = 297.2885
PotEng = -4038.1632 E_bond = 1.4358 E_angle = 1.7602
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6881
E_coul = 14666.0179 E_long = -19427.0653 Press = -1017.9279
Volume = 10854.2166
SHAKE stats (type/ave/delta) on step 213000
3 1.00001 6.21906e-06
4 109.47 0.000533774
---------------- Step 213000 ----- CPU = 575.9615 (sec) ----------------
TotEng = -3369.7226 KinEng = 630.0069 Temp = 290.3218
PotEng = -3999.7296 E_bond = 0.7624 E_angle = 2.5867
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8231
E_coul = 14667.9781 E_long = -19424.8799 Press = -252.2961
Volume = 11070.9256
SHAKE stats (type/ave/delta) on step 214000
3 0.999993 1.1772e-05
4 109.47 0.00163512
---------------- Step 214000 ----- CPU = 578.8660 (sec) ----------------
TotEng = -3351.2657 KinEng = 642.4596 Temp = 296.0603
PotEng = -3993.7253 E_bond = 1.1600 E_angle = 1.8512
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3094
E_coul = 14699.2967 E_long = -19426.3426 Press = -215.5376
Volume = 10897.4310
SHAKE stats (type/ave/delta) on step 215000
3 0.999996 8.36558e-06
4 109.47 0.000765539
---------------- Step 215000 ----- CPU = 581.6032 (sec) ----------------
TotEng = -3354.8849 KinEng = 662.2467 Temp = 305.1786
PotEng = -4017.1316 E_bond = 1.1817 E_angle = 3.8131
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9415
E_coul = 14651.9236 E_long = -19425.9915 Press = -301.6290
Volume = 10880.4223
SHAKE stats (type/ave/delta) on step 216000
3 1.00003 5.31198e-06
4 109.47 0.000496187
---------------- Step 216000 ----- CPU = 584.3436 (sec) ----------------
TotEng = -3373.7266 KinEng = 644.0618 Temp = 296.7986
PotEng = -4017.7884 E_bond = 1.5112 E_angle = 3.1627
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5634
E_coul = 14644.2855 E_long = -19424.3112 Press = 209.4297
Volume = 10816.0032
SHAKE stats (type/ave/delta) on step 217000
3 0.99984 9.87504e-06
4 109.47 0.00102651
---------------- Step 217000 ----- CPU = 587.1232 (sec) ----------------
TotEng = -3324.8052 KinEng = 654.8627 Temp = 301.7759
PotEng = -3979.6679 E_bond = 1.1373 E_angle = 4.6067
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 842.9644
E_coul = 14598.0826 E_long = -19426.4588 Press = 2703.2937
Volume = 10702.6896
SHAKE stats (type/ave/delta) on step 218000
3 1.00003 4.74129e-06
4 109.47 0.00046599
---------------- Step 218000 ----- CPU = 589.7623 (sec) ----------------
TotEng = -3371.4223 KinEng = 632.0872 Temp = 291.2804
PotEng = -4003.5096 E_bond = 1.0623 E_angle = 5.0474
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.7796
E_coul = 14652.2220 E_long = -19427.6209 Press = 204.8265
Volume = 10931.8933
SHAKE stats (type/ave/delta) on step 219000
3 0.999906 9.03016e-06
4 109.47 0.000667815
---------------- Step 219000 ----- CPU = 592.4239 (sec) ----------------
TotEng = -3403.7951 KinEng = 648.4606 Temp = 298.8257
PotEng = -4052.2557 E_bond = 0.8577 E_angle = 2.7519
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.2052
E_coul = 14590.2482 E_long = -19428.3187 Press = 310.2460
Volume = 10772.9259
SHAKE stats (type/ave/delta) on step 220000
3 1.00006 7.30376e-06
4 109.47 0.000624338
---------------- Step 220000 ----- CPU = 595.0613 (sec) ----------------
TotEng = -3370.2480 KinEng = 666.2517 Temp = 307.0242
PotEng = -4036.4997 E_bond = 0.9092 E_angle = 1.0214
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.6693
E_coul = 14609.1174 E_long = -19426.2168 Press = 405.9016
Volume = 10894.9742
SHAKE stats (type/ave/delta) on step 221000
3 1.00005 9.51638e-06
4 109.47 0.000847344
---------------- Step 221000 ----- CPU = 597.7877 (sec) ----------------
TotEng = -3403.7562 KinEng = 671.8876 Temp = 309.6214
PotEng = -4075.6437 E_bond = 1.5382 E_angle = 2.9751
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.6733
E_coul = 14540.1278 E_long = -19427.9582 Press = 1359.1470
Volume = 10543.2779
SHAKE stats (type/ave/delta) on step 222000
3 0.999843 4.09408e-06
4 109.47 0.000349162
---------------- Step 222000 ----- CPU = 600.5791 (sec) ----------------
TotEng = -3383.6610 KinEng = 667.5651 Temp = 307.6295
PotEng = -4051.2261 E_bond = 1.8869 E_angle = 4.6045
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.9124
E_coul = 14583.2971 E_long = -19426.9271 Press = 397.3073
Volume = 10764.3240
SHAKE stats (type/ave/delta) on step 223000
3 1.00001 3.93261e-06
4 109.47 0.000375061
---------------- Step 223000 ----- CPU = 603.3962 (sec) ----------------
TotEng = -3347.3246 KinEng = 680.2718 Temp = 313.4850
PotEng = -4027.5964 E_bond = 0.6419 E_angle = 2.1467
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.9273
E_coul = 14636.8875 E_long = -19428.1997 Press = -13.6632
Volume = 11019.0705
SHAKE stats (type/ave/delta) on step 224000
3 1.00001 4.66176e-06
4 109.47 0.000407234
---------------- Step 224000 ----- CPU = 606.0671 (sec) ----------------
TotEng = -3402.3329 KinEng = 680.7074 Temp = 313.6857
PotEng = -4083.0403 E_bond = 0.5295 E_angle = 4.2806
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7047
E_coul = 14572.1115 E_long = -19427.6667 Press = 13.4014
Volume = 10789.6953
SHAKE stats (type/ave/delta) on step 225000
3 1.00006 1.04466e-05
4 109.47 0.000837108
---------------- Step 225000 ----- CPU = 609.0698 (sec) ----------------
TotEng = -3391.5562 KinEng = 646.7169 Temp = 298.0221
PotEng = -4038.2730 E_bond = 1.7158 E_angle = 3.0845
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.9637
E_coul = 14643.0947 E_long = -19427.1318 Press = -225.7480
Volume = 10782.3404
SHAKE stats (type/ave/delta) on step 226000
3 0.999952 4.17415e-06
4 109.47 0.000382345
---------------- Step 226000 ----- CPU = 611.9278 (sec) ----------------
TotEng = -3395.8147 KinEng = 643.0231 Temp = 296.3199
PotEng = -4038.8377 E_bond = 0.7043 E_angle = 3.5536
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6632
E_coul = 14615.8773 E_long = -19426.6361 Press = 24.6034
Volume = 10809.6725
SHAKE stats (type/ave/delta) on step 227000
3 1.00011 8.77477e-06
4 109.47 0.000753023
---------------- Step 227000 ----- CPU = 614.7285 (sec) ----------------
TotEng = -3395.8953 KinEng = 638.9537 Temp = 294.4447
PotEng = -4034.8489 E_bond = 1.4084 E_angle = 3.6635
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.6324
E_coul = 14602.5304 E_long = -19427.0837 Press = 930.0247
Volume = 10681.7710
SHAKE stats (type/ave/delta) on step 228000
3 0.999905 8.90411e-06
4 109.47 0.000774787
---------------- Step 228000 ----- CPU = 617.5936 (sec) ----------------
TotEng = -3333.5844 KinEng = 665.8668 Temp = 306.8468
PotEng = -3999.4511 E_bond = 1.3408 E_angle = 3.1416
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 831.3227
E_coul = 14587.5021 E_long = -19422.7582 Press = 1335.2548
Volume = 11085.4103
SHAKE stats (type/ave/delta) on step 229000
3 0.999967 1.26747e-05
4 109.47 0.0011803
---------------- Step 229000 ----- CPU = 620.3074 (sec) ----------------
TotEng = -3362.2025 KinEng = 684.3018 Temp = 315.3421
PotEng = -4046.5043 E_bond = 1.1332 E_angle = 2.8806
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.6030
E_coul = 14615.6712 E_long = -19425.7923 Press = -114.0868
Volume = 10991.6672
SHAKE stats (type/ave/delta) on step 230000
3 0.999961 3.99352e-06
4 109.47 0.000412484
---------------- Step 230000 ----- CPU = 623.5998 (sec) ----------------
TotEng = -3359.2356 KinEng = 656.3024 Temp = 302.4394
PotEng = -4015.5381 E_bond = 1.3308 E_angle = 2.7992
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9369
E_coul = 14700.2687 E_long = -19424.8736 Press = -686.9493
Volume = 10771.6596
SHAKE stats (type/ave/delta) on step 231000
3 0.999962 4.2784e-06
4 109.47 0.000369278
---------------- Step 231000 ----- CPU = 626.2872 (sec) ----------------
TotEng = -3385.9546 KinEng = 627.6425 Temp = 289.2322
PotEng = -4013.5971 E_bond = 0.6478 E_angle = 3.2915
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7114
E_coul = 14621.2724 E_long = -19426.5202 Press = 565.7923
Volume = 10947.6338
SHAKE stats (type/ave/delta) on step 232000
3 1.00012 4.73727e-06
4 109.47 0.000416266
---------------- Step 232000 ----- CPU = 629.0519 (sec) ----------------
TotEng = -3377.8932 KinEng = 625.1439 Temp = 288.0808
PotEng = -4003.0371 E_bond = 0.6192 E_angle = 1.0236
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6117
E_coul = 14650.5997 E_long = -19424.8912 Press = -11.9129
Volume = 11070.7524
SHAKE stats (type/ave/delta) on step 233000
3 0.999967 4.87484e-06
4 109.47 0.00038997
---------------- Step 233000 ----- CPU = 631.7849 (sec) ----------------
TotEng = -3425.0898 KinEng = 639.8838 Temp = 294.8733
PotEng = -4064.9736 E_bond = 0.9353 E_angle = 3.3411
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.7515
E_coul = 14587.8775 E_long = -19425.8789 Press = 39.6431
Volume = 10821.8793
SHAKE stats (type/ave/delta) on step 234000
3 1.00005 5.28686e-06
4 109.47 0.000475324
---------------- Step 234000 ----- CPU = 634.4168 (sec) ----------------
TotEng = -3373.6855 KinEng = 625.4050 Temp = 288.2011
PotEng = -3999.0905 E_bond = 1.0899 E_angle = 1.4269
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.2401
E_coul = 14631.1118 E_long = -19426.9592 Press = 1149.0739
Volume = 10804.1944
SHAKE stats (type/ave/delta) on step 235000
3 0.999966 7.29888e-06
4 109.47 0.000485603
---------------- Step 235000 ----- CPU = 637.0345 (sec) ----------------
TotEng = -3325.7973 KinEng = 655.5924 Temp = 302.1122
PotEng = -3981.3897 E_bond = 2.0498 E_angle = 1.0318
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5932
E_coul = 14699.5503 E_long = -19427.6147 Press = -138.3251
Volume = 11143.9136
SHAKE stats (type/ave/delta) on step 236000
3 0.999979 9.51172e-06
4 109.47 0.000723987
---------------- Step 236000 ----- CPU = 639.6130 (sec) ----------------
TotEng = -3403.6208 KinEng = 618.5943 Temp = 285.0626
PotEng = -4022.2151 E_bond = 1.3360 E_angle = 1.1449
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.4653
E_coul = 14675.6756 E_long = -19427.8369 Press = -1138.0666
Volume = 11062.9726
SHAKE stats (type/ave/delta) on step 237000
3 1.00007 8.69988e-06
4 109.47 0.00088256
---------------- Step 237000 ----- CPU = 642.2578 (sec) ----------------
TotEng = -3363.4214 KinEng = 649.3559 Temp = 299.2382
PotEng = -4012.7772 E_bond = 1.2719 E_angle = 1.4809
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.7095
E_coul = 14618.1179 E_long = -19428.3575 Press = 996.6203
Volume = 10809.8878
SHAKE stats (type/ave/delta) on step 238000
3 0.999901 4.70201e-06
4 109.47 0.000375765
---------------- Step 238000 ----- CPU = 645.0910 (sec) ----------------
TotEng = -3373.9897 KinEng = 648.1494 Temp = 298.6823
PotEng = -4022.1391 E_bond = 2.4063 E_angle = 2.5824
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2132
E_coul = 14615.1225 E_long = -19422.4634 Press = 1120.6730
Volume = 10547.5020
SHAKE stats (type/ave/delta) on step 239000
3 1.00006 1.11535e-05
4 109.47 0.000845303
---------------- Step 239000 ----- CPU = 647.9419 (sec) ----------------
TotEng = -3328.8525 KinEng = 686.2229 Temp = 316.2274
PotEng = -4015.0754 E_bond = 1.7783 E_angle = 4.0686
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.4121
E_coul = 14628.8669 E_long = -19430.2013 Press = 828.3550
Volume = 10779.7459
SHAKE stats (type/ave/delta) on step 240000
3 1.00007 3.78116e-06
4 109.47 0.000449532
---------------- Step 240000 ----- CPU = 650.6961 (sec) ----------------
TotEng = -3371.9297 KinEng = 637.8791 Temp = 293.9495
PotEng = -4009.8087 E_bond = 1.7077 E_angle = 4.2203
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.0544
E_coul = 14611.2941 E_long = -19426.0851 Press = 945.1791
Volume = 10924.2112
SHAKE stats (type/ave/delta) on step 241000
3 1.00006 3.80401e-06
4 109.47 0.000352264
---------------- Step 241000 ----- CPU = 653.5250 (sec) ----------------
TotEng = -3328.3111 KinEng = 651.4269 Temp = 300.1926
PotEng = -3979.7379 E_bond = 1.2272 E_angle = 3.1704
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.1255
E_coul = 14716.9590 E_long = -19427.2201 Press = 31.9938
Volume = 10694.2113
SHAKE stats (type/ave/delta) on step 242000
3 1.00011 4.65265e-06
4 109.47 0.000392112
---------------- Step 242000 ----- CPU = 656.2000 (sec) ----------------
TotEng = -3320.3147 KinEng = 693.3734 Temp = 319.5225
PotEng = -4013.6881 E_bond = 1.4017 E_angle = 2.4364
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.0356
E_coul = 14631.4246 E_long = -19425.9865 Press = 761.4762
Volume = 10819.7346
SHAKE stats (type/ave/delta) on step 243000
3 1.00006 5.97252e-06
4 109.47 0.000659904
---------------- Step 243000 ----- CPU = 658.7531 (sec) ----------------
TotEng = -3354.5677 KinEng = 628.1754 Temp = 289.4778
PotEng = -3982.7432 E_bond = 0.8621 E_angle = 4.1451
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.3308
E_coul = 14683.6988 E_long = -19423.7800 Press = -120.1142
Volume = 11159.4695
SHAKE stats (type/ave/delta) on step 244000
3 0.999987 5.06872e-06
4 109.47 0.000415528
---------------- Step 244000 ----- CPU = 661.3377 (sec) ----------------
TotEng = -3421.0753 KinEng = 636.5442 Temp = 293.3343
PotEng = -4057.6196 E_bond = 0.7231 E_angle = 1.9948
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8503
E_coul = 14613.7036 E_long = -19426.8914 Press = -344.6954
Volume = 10828.7424
SHAKE stats (type/ave/delta) on step 245000
3 1.00008 4.05063e-06
4 109.47 0.000375159
---------------- Step 245000 ----- CPU = 664.0445 (sec) ----------------
TotEng = -3395.7367 KinEng = 649.5213 Temp = 299.3145
PotEng = -4045.2580 E_bond = 2.3603 E_angle = 1.4005
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5757
E_coul = 14636.8214 E_long = -19427.4159 Press = -162.6511
Volume = 10757.3779
SHAKE stats (type/ave/delta) on step 246000
3 1.00009 6.15693e-06
4 109.47 0.000549706
---------------- Step 246000 ----- CPU = 666.7243 (sec) ----------------
TotEng = -3411.2907 KinEng = 663.3152 Temp = 305.6710
PotEng = -4074.6059 E_bond = 0.8129 E_angle = 3.5368
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8968
E_coul = 14588.5238 E_long = -19426.3762 Press = -316.7598
Volume = 10998.9197
SHAKE stats (type/ave/delta) on step 247000
3 0.999969 5.94974e-06
4 109.47 0.000521649
---------------- Step 247000 ----- CPU = 669.5734 (sec) ----------------
TotEng = -3358.8582 KinEng = 661.3619 Temp = 304.7709
PotEng = -4020.2201 E_bond = 1.2060 E_angle = 2.8204
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.2376
E_coul = 14637.8322 E_long = -19429.3162 Press = 655.2203
Volume = 10742.1480
SHAKE stats (type/ave/delta) on step 248000
3 1.00006 4.90033e-06
4 109.47 0.00037534
---------------- Step 248000 ----- CPU = 672.2386 (sec) ----------------
TotEng = -3365.9063 KinEng = 645.1859 Temp = 297.3166
PotEng = -4011.0923 E_bond = 1.6391 E_angle = 1.8713
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.3799
E_coul = 14611.5478 E_long = -19427.5304 Press = 394.0852
Volume = 11015.1074
SHAKE stats (type/ave/delta) on step 249000
3 0.999946 5.52015e-06
4 109.47 0.00043885
---------------- Step 249000 ----- CPU = 674.9025 (sec) ----------------
TotEng = -3398.4543 KinEng = 655.0277 Temp = 301.8520
PotEng = -4053.4821 E_bond = 1.2995 E_angle = 1.9102
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4433
E_coul = 14607.2983 E_long = -19424.4334 Press = -170.3263
Volume = 10943.4885
SHAKE stats (type/ave/delta) on step 250000
3 0.999976 3.59962e-06
4 109.47 0.000395457
---------------- Step 250000 ----- CPU = 677.5469 (sec) ----------------
TotEng = -3342.1108 KinEng = 665.3492 Temp = 306.6083
PotEng = -4007.4600 E_bond = 0.9431 E_angle = 4.0694
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8971
E_coul = 14672.9141 E_long = -19427.2837 Press = -226.9969
Volume = 11039.8533
SHAKE stats (type/ave/delta) on step 251000
3 1.0001 4.18849e-06
4 109.47 0.000443205
---------------- Step 251000 ----- CPU = 680.2892 (sec) ----------------
TotEng = -3460.7478 KinEng = 640.9960 Temp = 295.3858
PotEng = -4101.7438 E_bond = 2.1353 E_angle = 2.2473
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.0647
E_coul = 14516.6231 E_long = -19426.8142 Press = 40.6854
Volume = 10911.5297
SHAKE stats (type/ave/delta) on step 252000
3 0.999947 4.85649e-06
4 109.47 0.000436665
---------------- Step 252000 ----- CPU = 682.9305 (sec) ----------------
TotEng = -3363.1812 KinEng = 651.3235 Temp = 300.1450
PotEng = -4014.5047 E_bond = 2.8936 E_angle = 2.7217
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 834.0030
E_coul = 14573.3835 E_long = -19427.5065 Press = 1412.7064
Volume = 10845.5789
SHAKE stats (type/ave/delta) on step 253000
3 1.0002 1.25736e-05
4 109.47 0.00119587
---------------- Step 253000 ----- CPU = 685.6908 (sec) ----------------
TotEng = -3345.2620 KinEng = 674.2705 Temp = 310.7195
PotEng = -4019.5325 E_bond = 1.6787 E_angle = 2.6272
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.6505
E_coul = 14680.6193 E_long = -19425.1082 Press = -269.2601
Volume = 10904.7779
SHAKE stats (type/ave/delta) on step 254000
3 0.999831 8.47859e-06
4 109.47 0.000620039
---------------- Step 254000 ----- CPU = 688.5162 (sec) ----------------
TotEng = -3378.1688 KinEng = 651.4683 Temp = 300.2117
PotEng = -4029.6371 E_bond = 2.4221 E_angle = 1.8244
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6112
E_coul = 14629.5659 E_long = -19425.0607 Press = 599.0217
Volume = 10661.5921
SHAKE stats (type/ave/delta) on step 255000
3 0.999938 5.04734e-06
4 109.47 0.000418806
---------------- Step 255000 ----- CPU = 691.3363 (sec) ----------------
TotEng = -3374.5179 KinEng = 660.1735 Temp = 304.2233
PotEng = -4034.6915 E_bond = 0.8005 E_angle = 2.2657
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.3948
E_coul = 14596.9260 E_long = -19425.0785 Press = 393.8046
Volume = 10889.4972
SHAKE stats (type/ave/delta) on step 256000
3 0.999905 4.88539e-06
4 109.47 0.000449192
---------------- Step 256000 ----- CPU = 694.0817 (sec) ----------------
TotEng = -3427.9927 KinEng = 616.8456 Temp = 284.2568
PotEng = -4044.8383 E_bond = 1.4329 E_angle = 0.7143
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 827.0251
E_coul = 14550.6650 E_long = -19424.6756 Press = 1240.8022
Volume = 10875.3863
SHAKE stats (type/ave/delta) on step 257000
3 0.999975 7.03312e-06
4 109.47 0.000748606
---------------- Step 257000 ----- CPU = 696.8254 (sec) ----------------
TotEng = -3299.5998 KinEng = 694.6720 Temp = 320.1210
PotEng = -3994.2718 E_bond = 0.6219 E_angle = 3.0749
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0705
E_coul = 14727.2650 E_long = -19425.3041 Press = -764.6098
Volume = 10998.0019
SHAKE stats (type/ave/delta) on step 258000
3 1.00003 7.77659e-06
4 109.47 0.000679445
---------------- Step 258000 ----- CPU = 699.7353 (sec) ----------------
TotEng = -3404.5387 KinEng = 606.1751 Temp = 279.3396
PotEng = -4010.7139 E_bond = 2.9526 E_angle = 1.8085
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.5148
E_coul = 14670.8810 E_long = -19425.8707 Press = -489.7643
Volume = 10948.1788
SHAKE stats (type/ave/delta) on step 259000
3 0.999911 1.25722e-05
4 109.47 0.00102967
---------------- Step 259000 ----- CPU = 702.5548 (sec) ----------------
TotEng = -3324.8596 KinEng = 666.1127 Temp = 306.9602
PotEng = -3990.9724 E_bond = 1.8920 E_angle = 3.4264
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.3015
E_coul = 14719.5922 E_long = -19426.1845 Press = -925.8047
Volume = 10925.7989
SHAKE stats (type/ave/delta) on step 260000
3 1 5.98413e-06
4 109.47 0.00055829
---------------- Step 260000 ----- CPU = 705.2875 (sec) ----------------
TotEng = -3389.6791 KinEng = 643.5096 Temp = 296.5441
PotEng = -4033.1887 E_bond = 0.9149 E_angle = 1.9496
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.9254
E_coul = 14605.1129 E_long = -19427.0916 Press = 733.3713
Volume = 10770.6757
SHAKE stats (type/ave/delta) on step 261000
3 1.0001 5.49943e-06
4 109.47 0.000445782
---------------- Step 261000 ----- CPU = 708.1185 (sec) ----------------
TotEng = -3389.2566 KinEng = 651.7785 Temp = 300.3546
PotEng = -4041.0351 E_bond = 1.7304 E_angle = 3.3092
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.6159
E_coul = 14628.5103 E_long = -19428.2009 Press = 86.3014
Volume = 10821.3257
SHAKE stats (type/ave/delta) on step 262000
3 0.99993 1.02251e-05
4 109.47 0.000932592
---------------- Step 262000 ----- CPU = 710.9500 (sec) ----------------
TotEng = -3374.1188 KinEng = 656.0719 Temp = 302.3331
PotEng = -4030.1907 E_bond = 1.1620 E_angle = 1.3736
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1455
E_coul = 14662.5482 E_long = -19426.4200 Press = -658.8644
Volume = 10984.1713
SHAKE stats (type/ave/delta) on step 263000
3 0.999997 1.21787e-05
4 109.47 0.000975534
---------------- Step 263000 ----- CPU = 713.6950 (sec) ----------------
TotEng = -3428.4521 KinEng = 657.9256 Temp = 303.1874
PotEng = -4086.3777 E_bond = 1.8665 E_angle = 1.7333
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.6518
E_coul = 14545.8317 E_long = -19425.4611 Press = -75.4017
Volume = 10946.4545
SHAKE stats (type/ave/delta) on step 264000
3 1.00014 4.16236e-06
4 109.47 0.000372557
---------------- Step 264000 ----- CPU = 716.3748 (sec) ----------------
TotEng = -3420.7283 KinEng = 634.5875 Temp = 292.4327
PotEng = -4055.3158 E_bond = 1.3272 E_angle = 3.7232
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.0542
E_coul = 14571.7225 E_long = -19425.1429 Press = 267.6503
Volume = 11050.0078
SHAKE stats (type/ave/delta) on step 265000
3 1.00004 5.05242e-06
4 109.47 0.000512196
---------------- Step 265000 ----- CPU = 719.1133 (sec) ----------------
TotEng = -3376.9229 KinEng = 627.0767 Temp = 288.9715
PotEng = -4003.9997 E_bond = 2.0196 E_angle = 2.5685
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.0705
E_coul = 14680.0281 E_long = -19425.6863 Press = -538.8221
Volume = 11218.9130
SHAKE stats (type/ave/delta) on step 266000
3 1.00002 4.47498e-06
4 109.47 0.000376162
---------------- Step 266000 ----- CPU = 721.7660 (sec) ----------------
TotEng = -3376.1055 KinEng = 632.2609 Temp = 291.3605
PotEng = -4008.3663 E_bond = 1.7336 E_angle = 3.3231
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3375
E_coul = 14711.5943 E_long = -19424.3548 Press = -1498.2544
Volume = 11067.1437
SHAKE stats (type/ave/delta) on step 267000
3 0.999815 4.88734e-06
4 109.47 0.000361882
---------------- Step 267000 ----- CPU = 724.3619 (sec) ----------------
TotEng = -3401.6379 KinEng = 630.5727 Temp = 290.5825
PotEng = -4032.2106 E_bond = 1.7583 E_angle = 4.6550
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.7451
E_coul = 14630.9260 E_long = -19423.2950 Press = -229.8354
Volume = 10771.6678
SHAKE stats (type/ave/delta) on step 268000
3 0.999952 9.40342e-06
4 109.47 0.000746196
---------------- Step 268000 ----- CPU = 727.0971 (sec) ----------------
TotEng = -3333.1887 KinEng = 674.8172 Temp = 310.9714
PotEng = -4008.0059 E_bond = 2.4188 E_angle = 1.2742
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.9726
E_coul = 14655.8714 E_long = -19425.5429 Press = 517.6668
Volume = 10773.3567
SHAKE stats (type/ave/delta) on step 269000
3 1.00013 9.26782e-06
4 109.47 0.00112665
---------------- Step 269000 ----- CPU = 729.8665 (sec) ----------------
TotEng = -3373.8236 KinEng = 632.7799 Temp = 291.5997
PotEng = -4006.6036 E_bond = 3.2712 E_angle = 1.8989
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9571
E_coul = 14643.8991 E_long = -19426.6298 Press = 987.6838
Volume = 10708.8494
SHAKE stats (type/ave/delta) on step 270000
3 1.00002 4.29114e-06
4 109.47 0.00039584
---------------- Step 270000 ----- CPU = 732.5599 (sec) ----------------
TotEng = -3390.5322 KinEng = 656.4143 Temp = 302.4909
PotEng = -4046.9465 E_bond = 2.6789 E_angle = 2.1392
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.1992
E_coul = 14633.1992 E_long = -19426.1629 Press = -561.4042
Volume = 10814.5671
SHAKE stats (type/ave/delta) on step 271000
3 0.999911 6.34894e-06
4 109.47 0.000478474
---------------- Step 271000 ----- CPU = 735.4649 (sec) ----------------
TotEng = -3382.3878 KinEng = 635.5273 Temp = 292.8657
PotEng = -4017.9151 E_bond = 0.5390 E_angle = 3.9140
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.6601
E_coul = 14609.9325 E_long = -19424.9607 Press = 712.6549
Volume = 10853.7204
SHAKE stats (type/ave/delta) on step 272000
3 0.999943 3.84874e-06
4 109.47 0.000411262
---------------- Step 272000 ----- CPU = 738.3240 (sec) ----------------
TotEng = -3349.2360 KinEng = 651.8996 Temp = 300.4104
PotEng = -4001.1355 E_bond = 4.0977 E_angle = 2.8198
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.9279
E_coul = 14701.0392 E_long = -19426.0201 Press = -590.1256
Volume = 10977.6311
SHAKE stats (type/ave/delta) on step 273000
3 1.00004 9.03381e-06
4 109.47 0.00129628
---------------- Step 273000 ----- CPU = 741.0887 (sec) ----------------
TotEng = -3402.4639 KinEng = 673.4133 Temp = 310.3244
PotEng = -4075.8771 E_bond = 2.3537 E_angle = 2.9468
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.2102
E_coul = 14547.5463 E_long = -19428.9342 Press = 212.8822
Volume = 11072.6722
SHAKE stats (type/ave/delta) on step 274000
3 0.999955 4.38626e-06
4 109.47 0.000378948
---------------- Step 274000 ----- CPU = 743.8283 (sec) ----------------
TotEng = -3316.0535 KinEng = 677.1900 Temp = 312.0648
PotEng = -3993.2435 E_bond = 2.8964 E_angle = 2.0650
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.0754
E_coul = 14717.8245 E_long = -19425.1047 Press = -509.3774
Volume = 10714.4460
SHAKE stats (type/ave/delta) on step 275000
3 1.00005 4.24306e-06
4 109.47 0.0003652
---------------- Step 275000 ----- CPU = 746.6702 (sec) ----------------
TotEng = -3296.6732 KinEng = 647.5077 Temp = 298.3866
PotEng = -3944.1809 E_bond = 0.8115 E_angle = 3.9369
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.0796
E_coul = 14743.4935 E_long = -19424.5025 Press = 236.9357
Volume = 10918.7972
SHAKE stats (type/ave/delta) on step 276000
3 1.00006 6.79672e-06
4 109.47 0.000447928
---------------- Step 276000 ----- CPU = 749.7018 (sec) ----------------
TotEng = -3385.3037 KinEng = 644.8649 Temp = 297.1687
PotEng = -4030.1686 E_bond = 1.3398 E_angle = 4.5668
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9360
E_coul = 14694.7656 E_long = -19426.7768 Press = -1338.6004
Volume = 10767.6364
SHAKE stats (type/ave/delta) on step 277000
3 0.999882 6.00621e-06
4 109.47 0.000545727
---------------- Step 277000 ----- CPU = 752.6514 (sec) ----------------
TotEng = -3354.2444 KinEng = 666.0590 Temp = 306.9354
PotEng = -4020.3034 E_bond = 1.9056 E_angle = 2.6593
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7724
E_coul = 14650.2896 E_long = -19424.9302 Press = 160.7210
Volume = 10680.5591
SHAKE stats (type/ave/delta) on step 278000
3 1.00001 7.98075e-06
4 109.47 0.00103896
---------------- Step 278000 ----- CPU = 755.6263 (sec) ----------------
TotEng = -3374.9352 KinEng = 636.3267 Temp = 293.2341
PotEng = -4011.2619 E_bond = 1.7721 E_angle = 3.3165
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1076
E_coul = 14639.1482 E_long = -19426.6063 Press = -28.8040
Volume = 11046.3781
SHAKE stats (type/ave/delta) on step 279000
3 1.00001 8.14155e-06
4 109.47 0.000627361
---------------- Step 279000 ----- CPU = 758.4874 (sec) ----------------
TotEng = -3400.3410 KinEng = 625.3267 Temp = 288.1650
PotEng = -4025.6677 E_bond = 2.4030 E_angle = 3.0064
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.2465
E_coul = 14646.5741 E_long = -19426.8976 Press = -165.6308
Volume = 10847.9885
SHAKE stats (type/ave/delta) on step 280000
3 1.00023 1.90045e-05
4 109.47 0.00133077
---------------- Step 280000 ----- CPU = 761.3112 (sec) ----------------
TotEng = -3391.1067 KinEng = 645.1586 Temp = 297.3041
PotEng = -4036.2653 E_bond = 2.6625 E_angle = 3.7533
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0252
E_coul = 14654.9106 E_long = -19427.6170 Press = -494.2969
Volume = 10684.4941
SHAKE stats (type/ave/delta) on step 281000
3 0.999916 6.89306e-06
4 109.47 0.000770009
---------------- Step 281000 ----- CPU = 764.0512 (sec) ----------------
TotEng = -3416.4819 KinEng = 628.0094 Temp = 289.4013
PotEng = -4044.4914 E_bond = 1.0597 E_angle = 1.5303
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.9005
E_coul = 14596.2674 E_long = -19428.2492 Press = 662.7886
Volume = 10592.6071
SHAKE stats (type/ave/delta) on step 282000
3 1.00011 1.02433e-05
4 109.47 0.00108361
---------------- Step 282000 ----- CPU = 766.7786 (sec) ----------------
TotEng = -3390.2777 KinEng = 672.3846 Temp = 309.8504
PotEng = -4062.6622 E_bond = 1.6047 E_angle = 2.8511
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.7139
E_coul = 14564.4190 E_long = -19427.2509 Press = 1136.2246
Volume = 10710.9126
SHAKE stats (type/ave/delta) on step 283000
3 1.00001 5.53062e-06
4 109.47 0.00055082
---------------- Step 283000 ----- CPU = 769.6879 (sec) ----------------
TotEng = -3390.6752 KinEng = 660.1611 Temp = 304.2176
PotEng = -4050.8363 E_bond = 1.3806 E_angle = 2.6351
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0371
E_coul = 14669.5762 E_long = -19427.4654 Press = -845.4179
Volume = 10757.7829
SHAKE stats (type/ave/delta) on step 284000
3 1.0001 5.62346e-06
4 109.47 0.000573374
---------------- Step 284000 ----- CPU = 772.4917 (sec) ----------------
TotEng = -3368.9818 KinEng = 651.3934 Temp = 300.1772
PotEng = -4020.3752 E_bond = 1.2659 E_angle = 4.4007
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.4199
E_coul = 14631.3768 E_long = -19426.8385 Press = 830.9722
Volume = 10667.1447
SHAKE stats (type/ave/delta) on step 285000
3 1.00006 9.8362e-06
4 109.47 0.000813667
---------------- Step 285000 ----- CPU = 775.2521 (sec) ----------------
TotEng = -3308.5530 KinEng = 670.5785 Temp = 309.0181
PotEng = -3979.1315 E_bond = 2.4806 E_angle = 3.2042
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.0441
E_coul = 14725.2967 E_long = -19428.1571 Press = -469.8914
Volume = 10938.7037
SHAKE stats (type/ave/delta) on step 286000
3 0.999974 4.41718e-06
4 109.47 0.000435061
---------------- Step 286000 ----- CPU = 778.0785 (sec) ----------------
TotEng = -3403.3661 KinEng = 664.6893 Temp = 306.3042
PotEng = -4068.0553 E_bond = 1.4945 E_angle = 3.4739
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.4985
E_coul = 14570.6780 E_long = -19427.2003 Press = 445.2273
Volume = 10837.9871
SHAKE stats (type/ave/delta) on step 287000
3 1.00005 7.59346e-06
4 109.47 0.000703162
---------------- Step 287000 ----- CPU = 781.0620 (sec) ----------------
TotEng = -3387.6115 KinEng = 680.3069 Temp = 313.5012
PotEng = -4067.9184 E_bond = 2.2156 E_angle = 2.9540
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1834
E_coul = 14636.5173 E_long = -19427.7886 Press = -865.4316
Volume = 10987.5591
SHAKE stats (type/ave/delta) on step 288000
3 0.999978 4.15474e-06
4 109.47 0.000506314
---------------- Step 288000 ----- CPU = 784.0735 (sec) ----------------
TotEng = -3421.4606 KinEng = 677.4499 Temp = 312.1846
PotEng = -4098.9105 E_bond = 1.1875 E_angle = 2.7111
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.0963
E_coul = 14526.1836 E_long = -19428.0890 Press = 374.2735
Volume = 10725.0765
SHAKE stats (type/ave/delta) on step 289000
3 1.00003 7.84777e-06
4 109.47 0.000632935
---------------- Step 289000 ----- CPU = 787.0881 (sec) ----------------
TotEng = -3431.2507 KinEng = 635.8706 Temp = 293.0239
PotEng = -4067.1213 E_bond = 3.6189 E_angle = 3.0050
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.3424
E_coul = 14560.6870 E_long = -19428.7746 Press = 203.7421
Volume = 10765.2511
SHAKE stats (type/ave/delta) on step 290000
3 0.999916 6.8093e-06
4 109.47 0.000843593
---------------- Step 290000 ----- CPU = 790.0674 (sec) ----------------
TotEng = -3369.1365 KinEng = 657.1545 Temp = 302.8320
PotEng = -4026.2909 E_bond = 0.5872 E_angle = 3.9549
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.3747
E_coul = 14602.9038 E_long = -19425.1116 Press = 680.7839
Volume = 10833.3233
SHAKE stats (type/ave/delta) on step 291000
3 0.999986 5.57953e-06
4 109.47 0.000486442
---------------- Step 291000 ----- CPU = 793.0353 (sec) ----------------
TotEng = -3352.4113 KinEng = 629.6176 Temp = 290.1424
PotEng = -3982.0289 E_bond = 2.1615 E_angle = 4.1029
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.4293
E_coul = 14685.1891 E_long = -19423.9116 Press = 360.6258
Volume = 10906.4180
SHAKE stats (type/ave/delta) on step 292000
3 0.999964 5.6612e-06
4 109.47 0.000458017
---------------- Step 292000 ----- CPU = 795.9855 (sec) ----------------
TotEng = -3304.6445 KinEng = 670.4415 Temp = 308.9550
PotEng = -3975.0860 E_bond = 2.6636 E_angle = 2.8110
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5954
E_coul = 14685.9518 E_long = -19426.1078 Press = 340.6385
Volume = 10995.9555
SHAKE stats (type/ave/delta) on step 293000
3 1.00003 4.06001e-06
4 109.47 0.000382141
---------------- Step 293000 ----- CPU = 798.9498 (sec) ----------------
TotEng = -3309.1546 KinEng = 669.1085 Temp = 308.3407
PotEng = -3978.2631 E_bond = 2.5455 E_angle = 5.5491
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7565
E_coul = 14702.6514 E_long = -19423.7656 Press = -128.5934
Volume = 10875.9312
SHAKE stats (type/ave/delta) on step 294000
3 1.00004 6.46929e-06
4 109.47 0.000727619
---------------- Step 294000 ----- CPU = 801.8996 (sec) ----------------
TotEng = -3382.5206 KinEng = 637.4132 Temp = 293.7348
PotEng = -4019.9337 E_bond = 2.4240 E_angle = 4.2758
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.7618
E_coul = 14655.2492 E_long = -19423.6445 Press = -113.4742
Volume = 10847.8987
SHAKE stats (type/ave/delta) on step 295000
3 0.999952 3.69903e-06
4 109.47 0.000356814
---------------- Step 295000 ----- CPU = 804.9047 (sec) ----------------
TotEng = -3373.0356 KinEng = 651.2431 Temp = 300.1079
PotEng = -4024.2787 E_bond = 2.0223 E_angle = 4.9322
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6423
E_coul = 14659.2730 E_long = -19427.1485 Press = -78.7944
Volume = 10808.1675
SHAKE stats (type/ave/delta) on step 296000
3 1.00001 1.0512e-05
4 109.47 0.00097998
---------------- Step 296000 ----- CPU = 807.8833 (sec) ----------------
TotEng = -3427.6828 KinEng = 627.4930 Temp = 289.1633
PotEng = -4055.1757 E_bond = 2.1625 E_angle = 2.1640
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.6115
E_coul = 14594.8369 E_long = -19429.9506 Press = -191.8285
Volume = 10945.1266
SHAKE stats (type/ave/delta) on step 297000
3 0.999949 8.46822e-06
4 109.47 0.000727489
---------------- Step 297000 ----- CPU = 811.0547 (sec) ----------------
TotEng = -3339.2597 KinEng = 681.1742 Temp = 313.9008
PotEng = -4020.4338 E_bond = 1.5711 E_angle = 5.6460
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0420
E_coul = 14633.4728 E_long = -19424.1657 Press = 109.9751
Volume = 10962.6529
SHAKE stats (type/ave/delta) on step 298000
3 0.9999 4.79053e-06
4 109.47 0.000510354
---------------- Step 298000 ----- CPU = 814.0451 (sec) ----------------
TotEng = -3399.5792 KinEng = 678.2664 Temp = 312.5609
PotEng = -4077.8456 E_bond = 2.3190 E_angle = 5.4775
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.7403
E_coul = 14521.5514 E_long = -19424.9337 Press = 591.7204
Volume = 10902.8376
SHAKE stats (type/ave/delta) on step 299000
3 1.00004 3.89804e-06
4 109.47 0.000391001
---------------- Step 299000 ----- CPU = 817.0152 (sec) ----------------
TotEng = -3431.7051 KinEng = 643.3868 Temp = 296.4875
PotEng = -4075.0919 E_bond = 0.8518 E_angle = 1.5362
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 833.7786
E_coul = 14515.2812 E_long = -19426.5397 Press = 1068.7952
Volume = 10865.0805
SHAKE stats (type/ave/delta) on step 300000
3 1.00005 7.68481e-06
4 109.47 0.000483989
---------------- Step 300000 ----- CPU = 819.9562 (sec) ----------------
TotEng = -3407.4001 KinEng = 621.6628 Temp = 286.4766
PotEng = -4029.0629 E_bond = 2.4024 E_angle = 4.2903
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0221
E_coul = 14628.2014 E_long = -19426.9791 Press = -162.1241
Volume = 10948.4278
SHAKE stats (type/ave/delta) on step 301000
3 1 4.16916e-06
4 109.47 0.00037307
---------------- Step 301000 ----- CPU = 822.6648 (sec) ----------------
TotEng = -3406.2766 KinEng = 616.5393 Temp = 284.1156
PotEng = -4022.8159 E_bond = 3.6002 E_angle = 2.3912
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1428
E_coul = 14658.3338 E_long = -19423.2839 Press = -694.2338
Volume = 10949.8698
SHAKE stats (type/ave/delta) on step 302000
3 1.00008 1.3207e-05
4 109.47 0.00148648
---------------- Step 302000 ----- CPU = 825.3889 (sec) ----------------
TotEng = -3381.3703 KinEng = 653.6356 Temp = 301.2104
PotEng = -4035.0059 E_bond = 1.9659 E_angle = 4.5298
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3904
E_coul = 14669.2905 E_long = -19426.1825 Press = -458.6697
Volume = 10756.1408
SHAKE stats (type/ave/delta) on step 303000
3 1.0001 6.18583e-06
4 109.47 0.000651287
---------------- Step 303000 ----- CPU = 828.2068 (sec) ----------------
TotEng = -3433.8203 KinEng = 635.4592 Temp = 292.8343
PotEng = -4069.2794 E_bond = 2.2448 E_angle = 3.2311
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0687
E_coul = 14636.9240 E_long = -19428.7480 Press = -814.6505
Volume = 10757.2358
SHAKE stats (type/ave/delta) on step 304000
3 1.00001 4.01777e-06
4 109.47 0.000350612
---------------- Step 304000 ----- CPU = 831.2581 (sec) ----------------
TotEng = -3336.4060 KinEng = 640.7531 Temp = 295.2739
PotEng = -3977.1591 E_bond = 4.1933 E_angle = 1.9147
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.2031
E_coul = 14664.5428 E_long = -19424.0129 Press = 845.9069
Volume = 10882.0794
SHAKE stats (type/ave/delta) on step 305000
3 1.00005 5.21223e-06
4 109.47 0.000470019
---------------- Step 305000 ----- CPU = 834.1781 (sec) ----------------
TotEng = -3405.1766 KinEng = 635.8905 Temp = 293.0331
PotEng = -4041.0670 E_bond = 1.1751 E_angle = 4.2950
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 846.9663
E_coul = 14530.0022 E_long = -19423.5057 Press = 1733.0453
Volume = 10758.7575
SHAKE stats (type/ave/delta) on step 306000
3 0.999956 3.48226e-06
4 109.47 0.000380152
---------------- Step 306000 ----- CPU = 837.0913 (sec) ----------------
TotEng = -3386.5018 KinEng = 639.4792 Temp = 294.6868
PotEng = -4025.9809 E_bond = 1.3137 E_angle = 2.1638
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9695
E_coul = 14644.3238 E_long = -19426.7517 Press = -200.2092
Volume = 10912.4015
SHAKE stats (type/ave/delta) on step 307000
3 0.999937 5.78224e-06
4 109.47 0.000427441
---------------- Step 307000 ----- CPU = 840.1622 (sec) ----------------
TotEng = -3436.9576 KinEng = 641.1894 Temp = 295.4749
PotEng = -4078.1470 E_bond = 4.9921 E_angle = 1.8311
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 870.9286
E_coul = 14470.0247 E_long = -19425.9235 Press = 1904.2471
Volume = 10683.7286
SHAKE stats (type/ave/delta) on step 308000
3 0.999985 1.82969e-05
4 109.47 0.00203951
---------------- Step 308000 ----- CPU = 843.0423 (sec) ----------------
TotEng = -3388.5658 KinEng = 646.8354 Temp = 298.0768
PotEng = -4035.4012 E_bond = 1.6295 E_angle = 3.8663
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.5439
E_coul = 14603.4179 E_long = -19425.8589 Press = 53.5842
Volume = 11065.0067
SHAKE stats (type/ave/delta) on step 309000
3 1.00017 8.03834e-06
4 109.47 0.000888347
---------------- Step 309000 ----- CPU = 845.9103 (sec) ----------------
TotEng = -3397.1885 KinEng = 658.0431 Temp = 303.2415
PotEng = -4055.2316 E_bond = 1.1631 E_angle = 2.9178
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.0081
E_coul = 14602.2807 E_long = -19427.6013 Press = -95.1212
Volume = 10852.8892
SHAKE stats (type/ave/delta) on step 310000
3 1.00002 9.87631e-06
4 109.47 0.00151653
---------------- Step 310000 ----- CPU = 848.8000 (sec) ----------------
TotEng = -3374.1788 KinEng = 657.5094 Temp = 302.9956
PotEng = -4031.6882 E_bond = 1.7967 E_angle = 3.6077
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1783
E_coul = 14608.9837 E_long = -19426.2546 Press = 503.0534
Volume = 10878.1709
SHAKE stats (type/ave/delta) on step 311000
3 0.999923 5.89737e-06
4 109.47 0.000655173
---------------- Step 311000 ----- CPU = 851.6885 (sec) ----------------
TotEng = -3334.8140 KinEng = 681.8645 Temp = 314.2190
PotEng = -4016.6785 E_bond = 1.6985 E_angle = 3.7872
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5377
E_coul = 14640.8054 E_long = -19426.5072 Press = 326.4715
Volume = 10864.9248
SHAKE stats (type/ave/delta) on step 312000
3 1.0001 3.86515e-06
4 109.47 0.000399944
---------------- Step 312000 ----- CPU = 854.7996 (sec) ----------------
TotEng = -3397.3427 KinEng = 639.4397 Temp = 294.6687
PotEng = -4036.7824 E_bond = 1.4960 E_angle = 2.9850
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3613
E_coul = 14639.8334 E_long = -19427.4581 Press = -387.6973
Volume = 10988.5949
SHAKE stats (type/ave/delta) on step 313000
3 1.00009 8.1981e-06
4 109.47 0.000898546
---------------- Step 313000 ----- CPU = 857.7232 (sec) ----------------
TotEng = -3387.2026 KinEng = 653.8439 Temp = 301.3064
PotEng = -4041.0465 E_bond = 0.5496 E_angle = 4.6248
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.7165
E_coul = 14596.2786 E_long = -19429.2161 Press = 245.2066
Volume = 11011.4929
SHAKE stats (type/ave/delta) on step 314000
3 1.00011 5.29715e-06
4 109.47 0.000483812
---------------- Step 314000 ----- CPU = 860.6293 (sec) ----------------
TotEng = -3380.0884 KinEng = 641.3191 Temp = 295.5347
PotEng = -4021.4076 E_bond = 3.2620 E_angle = 1.4854
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5838
E_coul = 14648.6953 E_long = -19427.4339 Press = -244.8333
Volume = 10769.8499
SHAKE stats (type/ave/delta) on step 315000
3 1.00015 1.33049e-05
4 109.47 0.00122189
---------------- Step 315000 ----- CPU = 863.3637 (sec) ----------------
TotEng = -3424.5057 KinEng = 629.7697 Temp = 290.2125
PotEng = -4054.2754 E_bond = 1.7200 E_angle = 2.6383
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8181
E_coul = 14624.2337 E_long = -19427.6855 Press = -550.9207
Volume = 10934.8321
SHAKE stats (type/ave/delta) on step 316000
3 0.99984 1.2961e-05
4 109.47 0.000964292
---------------- Step 316000 ----- CPU = 866.0706 (sec) ----------------
TotEng = -3336.1616 KinEng = 680.0933 Temp = 313.4027
PotEng = -4016.2549 E_bond = 1.3846 E_angle = 3.1313
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0979
E_coul = 14663.2003 E_long = -19426.0690 Press = -232.8746
Volume = 11093.9842
SHAKE stats (type/ave/delta) on step 317000
3 0.999976 5.54899e-06
4 109.47 0.000508098
---------------- Step 317000 ----- CPU = 868.8182 (sec) ----------------
TotEng = -3364.3926 KinEng = 655.6523 Temp = 302.1398
PotEng = -4020.0449 E_bond = 2.5199 E_angle = 3.4478
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9272
E_coul = 14681.1756 E_long = -19426.1155 Press = -734.3454
Volume = 10806.2314
SHAKE stats (type/ave/delta) on step 318000
3 0.999902 3.57584e-06
4 109.47 0.000475682
---------------- Step 318000 ----- CPU = 871.7150 (sec) ----------------
TotEng = -3325.1201 KinEng = 675.9589 Temp = 311.4975
PotEng = -4001.0790 E_bond = 0.5191 E_angle = 2.9143
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.3512
E_coul = 14739.8985 E_long = -19425.7622 Press = -1504.9118
Volume = 11060.8284
SHAKE stats (type/ave/delta) on step 319000
3 1.00009 3.80378e-06
4 109.47 0.000380108
---------------- Step 319000 ----- CPU = 874.6184 (sec) ----------------
TotEng = -3385.0167 KinEng = 663.5570 Temp = 305.7824
PotEng = -4048.5737 E_bond = 2.1249 E_angle = 3.0258
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 843.3455
E_coul = 14526.2910 E_long = -19423.3608 Press = 1607.0233
Volume = 10984.1728
SHAKE stats (type/ave/delta) on step 320000
3 0.999868 5.36756e-06
4 109.47 0.000462938
---------------- Step 320000 ----- CPU = 877.5247 (sec) ----------------
TotEng = -3363.0607 KinEng = 656.6931 Temp = 302.6194
PotEng = -4019.7538 E_bond = 2.8976 E_angle = 2.2353
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.0934
E_coul = 14627.3533 E_long = -19426.3335 Press = -163.0997
Volume = 11209.1494
SHAKE stats (type/ave/delta) on step 321000
3 1.00012 1.20099e-05
4 109.47 0.000999931
---------------- Step 321000 ----- CPU = 880.4415 (sec) ----------------
TotEng = -3416.4108 KinEng = 644.9452 Temp = 297.2057
PotEng = -4061.3560 E_bond = 1.1635 E_angle = 1.7443
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5642
E_coul = 14651.6521 E_long = -19426.4802 Press = -820.0123
Volume = 10766.0611
SHAKE stats (type/ave/delta) on step 322000
3 0.999932 7.36918e-06
4 109.47 0.00069751
---------------- Step 322000 ----- CPU = 883.1660 (sec) ----------------
TotEng = -3334.1305 KinEng = 658.9278 Temp = 303.6492
PotEng = -3993.0584 E_bond = 3.1073 E_angle = 3.0826
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7648
E_coul = 14663.5878 E_long = -19425.6009 Press = 525.7638
Volume = 10881.7578
SHAKE stats (type/ave/delta) on step 323000
3 1.00006 6.34072e-06
4 109.47 0.000578499
---------------- Step 323000 ----- CPU = 885.9232 (sec) ----------------
TotEng = -3380.0864 KinEng = 637.5206 Temp = 293.7843
PotEng = -4017.6070 E_bond = 1.4454 E_angle = 3.7781
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4880
E_coul = 14615.5435 E_long = -19426.8620 Press = 984.0276
Volume = 10724.1032
SHAKE stats (type/ave/delta) on step 324000
3 0.999963 8.582e-06
4 109.47 0.000613839
---------------- Step 324000 ----- CPU = 888.8134 (sec) ----------------
TotEng = -3400.5514 KinEng = 623.8468 Temp = 287.4831
PotEng = -4024.3982 E_bond = 3.3510 E_angle = 2.6326
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.6044
E_coul = 14682.0940 E_long = -19426.0802 Press = -1170.4954
Volume = 10889.9420
SHAKE stats (type/ave/delta) on step 325000
3 0.999798 3.78996e-06
4 109.47 0.000410224
---------------- Step 325000 ----- CPU = 891.6354 (sec) ----------------
TotEng = -3396.7645 KinEng = 660.0771 Temp = 304.1788
PotEng = -4056.8417 E_bond = 2.3088 E_angle = 1.7213
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6525
E_coul = 14613.7959 E_long = -19429.3202 Press = 81.1130
Volume = 10826.0351
SHAKE stats (type/ave/delta) on step 326000
3 1.00002 7.09696e-06
4 109.47 0.000557359
---------------- Step 326000 ----- CPU = 894.3605 (sec) ----------------
TotEng = -3380.5698 KinEng = 632.2724 Temp = 291.3658
PotEng = -4012.8422 E_bond = 3.8777 E_angle = 1.5377
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.2399
E_coul = 14649.3042 E_long = -19427.8017 Press = 328.0200
Volume = 10684.1768
SHAKE stats (type/ave/delta) on step 327000
3 1.00011 4.81565e-06
4 109.47 0.000382767
---------------- Step 327000 ----- CPU = 897.0480 (sec) ----------------
TotEng = -3348.6672 KinEng = 630.6058 Temp = 290.5978
PotEng = -3979.2731 E_bond = 2.2516 E_angle = 2.2630
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.6461
E_coul = 14761.1466 E_long = -19426.5803 Press = -1088.9875
Volume = 10906.9946
SHAKE stats (type/ave/delta) on step 328000
3 0.999919 6.89377e-06
4 109.47 0.000779419
---------------- Step 328000 ----- CPU = 899.8918 (sec) ----------------
TotEng = -3353.5978 KinEng = 646.0105 Temp = 297.6966
PotEng = -3999.6083 E_bond = 1.8582 E_angle = 1.1066
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4541
E_coul = 14637.1378 E_long = -19428.1651 Press = 840.8872
Volume = 10853.8905
SHAKE stats (type/ave/delta) on step 329000
3 1.00008 7.84749e-06
4 109.47 0.000659455
---------------- Step 329000 ----- CPU = 902.6550 (sec) ----------------
TotEng = -3353.4233 KinEng = 651.5483 Temp = 300.2486
PotEng = -4004.9717 E_bond = 1.1399 E_angle = 1.0214
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.1682
E_coul = 14728.3124 E_long = -19426.6137 Press = -486.3916
Volume = 10581.6951
SHAKE stats (type/ave/delta) on step 330000
3 0.999998 5.6086e-06
4 109.47 0.000574341
---------------- Step 330000 ----- CPU = 905.3836 (sec) ----------------
TotEng = -3375.0790 KinEng = 661.5113 Temp = 304.8398
PotEng = -4036.5903 E_bond = 2.4549 E_angle = 2.8874
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1656
E_coul = 14652.7503 E_long = -19425.8484 Press = -444.5147
Volume = 10695.9128
SHAKE stats (type/ave/delta) on step 331000
3 0.999871 4.54633e-06
4 109.47 0.000424105
---------------- Step 331000 ----- CPU = 908.0309 (sec) ----------------
TotEng = -3368.2438 KinEng = 680.1155 Temp = 313.4130
PotEng = -4048.3592 E_bond = 2.1276 E_angle = 1.8692
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.4047
E_coul = 14658.9201 E_long = -19425.6808 Press = -844.6503
Volume = 10722.8771
SHAKE stats (type/ave/delta) on step 332000
3 0.999974 8.13658e-06
4 109.47 0.000787481
---------------- Step 332000 ----- CPU = 910.7543 (sec) ----------------
TotEng = -3385.3810 KinEng = 665.4682 Temp = 306.6632
PotEng = -4050.8492 E_bond = 2.0936 E_angle = 5.3144
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.9926
E_coul = 14598.4792 E_long = -19426.7291 Press = -32.1709
Volume = 10892.6297
SHAKE stats (type/ave/delta) on step 333000
3 0.999907 4.36659e-06
4 109.47 0.000448794
---------------- Step 333000 ----- CPU = 913.2809 (sec) ----------------
TotEng = -3312.9119 KinEng = 644.5443 Temp = 297.0209
PotEng = -3957.4562 E_bond = 3.0089 E_angle = 3.1962
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7836
E_coul = 14699.8096 E_long = -19426.2545 Press = 698.0548
Volume = 11017.5791
SHAKE stats (type/ave/delta) on step 334000
3 0.999977 5.08275e-06
4 109.47 0.000438741
---------------- Step 334000 ----- CPU = 915.8081 (sec) ----------------
TotEng = -3369.6311 KinEng = 653.6800 Temp = 301.2309
PotEng = -4023.3110 E_bond = 1.8271 E_angle = 4.1647
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1432
E_coul = 14631.3201 E_long = -19428.7662 Press = 18.1717
Volume = 10897.0555
SHAKE stats (type/ave/delta) on step 335000
3 1.00002 1.00079e-05
4 109.47 0.00112342
---------------- Step 335000 ----- CPU = 918.4305 (sec) ----------------
TotEng = -3345.1172 KinEng = 647.8952 Temp = 298.5651
PotEng = -3993.0125 E_bond = 1.4412 E_angle = 1.9928
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5199
E_coul = 14678.4828 E_long = -19425.4492 Press = -0.8804
Volume = 10971.3984
SHAKE stats (type/ave/delta) on step 336000
3 1.00001 5.12899e-06
4 109.47 0.000454678
---------------- Step 336000 ----- CPU = 921.1235 (sec) ----------------
TotEng = -3365.1948 KinEng = 651.9780 Temp = 300.4466
PotEng = -4017.1728 E_bond = 2.6285 E_angle = 3.7717
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1615
E_coul = 14643.1680 E_long = -19425.9025 Press = 328.2579
Volume = 10902.0444
SHAKE stats (type/ave/delta) on step 337000
3 1.00004 1.05475e-05
4 109.47 0.000913586
---------------- Step 337000 ----- CPU = 923.8353 (sec) ----------------
TotEng = -3329.8774 KinEng = 655.5464 Temp = 302.0910
PotEng = -3985.4238 E_bond = 2.0554 E_angle = 3.2900
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.9798
E_coul = 14752.2629 E_long = -19428.0119 Press = -1056.0472
Volume = 10840.9300
SHAKE stats (type/ave/delta) on step 338000
3 0.999952 7.60295e-06
4 109.47 0.000410664
---------------- Step 338000 ----- CPU = 926.5252 (sec) ----------------
TotEng = -3404.7316 KinEng = 627.3734 Temp = 289.1082
PotEng = -4032.1050 E_bond = 1.8976 E_angle = 3.3498
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5395
E_coul = 14635.3309 E_long = -19426.2229 Press = -665.9065
Volume = 11131.1519
SHAKE stats (type/ave/delta) on step 339000
3 1.00001 5.28955e-06
4 109.47 0.000433079
---------------- Step 339000 ----- CPU = 929.2791 (sec) ----------------
TotEng = -3407.4896 KinEng = 638.4884 Temp = 294.2303
PotEng = -4045.9780 E_bond = 4.3332 E_angle = 2.1170
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.1221
E_coul = 14599.8609 E_long = -19428.4112 Press = 295.5534
Volume = 11093.8259
SHAKE stats (type/ave/delta) on step 340000
3 0.99993 1.09282e-05
4 109.47 0.00123634
---------------- Step 340000 ----- CPU = 932.0316 (sec) ----------------
TotEng = -3465.3068 KinEng = 630.9968 Temp = 290.7779
PotEng = -4096.3036 E_bond = 2.1687 E_angle = 1.1753
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.1948
E_coul = 14565.2571 E_long = -19426.0996 Press = -288.4331
Volume = 10811.1023
SHAKE stats (type/ave/delta) on step 341000
3 1.00002 5.3535e-06
4 109.47 0.000491729
---------------- Step 341000 ----- CPU = 934.8048 (sec) ----------------
TotEng = -3427.4282 KinEng = 626.3917 Temp = 288.6558
PotEng = -4053.8198 E_bond = 1.4694 E_angle = 0.9931
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.7724
E_coul = 14676.4901 E_long = -19424.5449 Press = -1588.6916
Volume = 10772.3635
SHAKE stats (type/ave/delta) on step 342000
3 1.00007 4.86082e-06
4 109.47 0.000499773
---------------- Step 342000 ----- CPU = 937.5116 (sec) ----------------
TotEng = -3446.7885 KinEng = 584.2479 Temp = 269.2350
PotEng = -4031.0364 E_bond = 1.5278 E_angle = 2.4472
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7846
E_coul = 14634.3461 E_long = -19426.1423 Press = -207.1691
Volume = 10779.9054
SHAKE stats (type/ave/delta) on step 343000
3 0.999923 4.46915e-06
4 109.47 0.000380355
---------------- Step 343000 ----- CPU = 940.4524 (sec) ----------------
TotEng = -3355.5319 KinEng = 639.1250 Temp = 294.5236
PotEng = -3994.6569 E_bond = 3.4350 E_angle = 0.9355
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2685
E_coul = 14700.6776 E_long = -19423.9735 Press = -472.6347
Volume = 10964.4822
SHAKE stats (type/ave/delta) on step 344000
3 0.999964 6.79339e-06
4 109.47 0.000729753
---------------- Step 344000 ----- CPU = 943.3588 (sec) ----------------
TotEng = -3363.5797 KinEng = 646.3523 Temp = 297.8541
PotEng = -4009.9320 E_bond = 1.1827 E_angle = 2.7215
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.4493
E_coul = 14595.8597 E_long = -19425.1452 Press = 1552.4426
Volume = 10631.7683
SHAKE stats (type/ave/delta) on step 345000
3 0.999967 9.38277e-06
4 109.47 0.000841963
---------------- Step 345000 ----- CPU = 946.2807 (sec) ----------------
TotEng = -3397.3538 KinEng = 612.8131 Temp = 282.3985
PotEng = -4010.1669 E_bond = 2.7693 E_angle = 2.3291
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.6886
E_coul = 14695.4019 E_long = -19426.3558 Press = -523.5935
Volume = 10770.0157
SHAKE stats (type/ave/delta) on step 346000
3 1.00008 6.06352e-06
4 109.47 0.000528923
---------------- Step 346000 ----- CPU = 949.2902 (sec) ----------------
TotEng = -3343.6335 KinEng = 656.5009 Temp = 302.5309
PotEng = -4000.1344 E_bond = 2.1777 E_angle = 3.2250
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.7563
E_coul = 14738.5581 E_long = -19428.8515 Press = -1200.3518
Volume = 10897.2879
SHAKE stats (type/ave/delta) on step 347000
3 0.999956 3.97353e-06
4 109.47 0.000498939
---------------- Step 347000 ----- CPU = 952.0881 (sec) ----------------
TotEng = -3315.7020 KinEng = 671.2023 Temp = 309.3056
PotEng = -3986.9043 E_bond = 1.3619 E_angle = 4.3771
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.6415
E_coul = 14685.0711 E_long = -19424.3560 Press = 227.9248
Volume = 10949.1352
SHAKE stats (type/ave/delta) on step 348000
3 1.00016 6.31479e-06
4 109.47 0.000430793
---------------- Step 348000 ----- CPU = 954.7440 (sec) ----------------
TotEng = -3357.7476 KinEng = 658.6440 Temp = 303.5184
PotEng = -4016.3916 E_bond = 3.3643 E_angle = 2.8220
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5016
E_coul = 14661.0088 E_long = -19426.0883 Press = -804.8654
Volume = 11160.8839
SHAKE stats (type/ave/delta) on step 349000
3 0.999927 6.80583e-06
4 109.47 0.000947228
---------------- Step 349000 ----- CPU = 957.4692 (sec) ----------------
TotEng = -3318.2753 KinEng = 691.1726 Temp = 318.5084
PotEng = -4009.4479 E_bond = 0.4705 E_angle = 1.8472
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.0779
E_coul = 14641.5173 E_long = -19425.3608 Press = 1077.0772
Volume = 10497.3977
SHAKE stats (type/ave/delta) on step 350000
3 1.00015 1.09925e-05
4 109.47 0.000880203
---------------- Step 350000 ----- CPU = 960.3227 (sec) ----------------
TotEng = -3355.9402 KinEng = 633.3244 Temp = 291.8506
PotEng = -3989.2646 E_bond = 2.1862 E_angle = 1.6978
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1906
E_coul = 14678.7775 E_long = -19425.1168 Press = -111.6754
Volume = 11160.7991
SHAKE stats (type/ave/delta) on step 351000
3 1.00006 7.5569e-06
4 109.47 0.000578359
---------------- Step 351000 ----- CPU = 963.0714 (sec) ----------------
TotEng = -3344.9547 KinEng = 657.4851 Temp = 302.9844
PotEng = -4002.4398 E_bond = 2.4127 E_angle = 0.9813
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.3822
E_coul = 14680.7893 E_long = -19425.0053 Press = 25.1025
Volume = 10855.9200
SHAKE stats (type/ave/delta) on step 352000
3 1.00004 9.63628e-06
4 109.47 0.000958977
---------------- Step 352000 ----- CPU = 965.8271 (sec) ----------------
TotEng = -3370.3772 KinEng = 652.2389 Temp = 300.5668
PotEng = -4022.6161 E_bond = 2.1113 E_angle = 1.3341
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.9433
E_coul = 14675.4666 E_long = -19424.4713 Press = -637.2892
Volume = 10805.9635
SHAKE stats (type/ave/delta) on step 353000
3 1.00007 6.18241e-06
4 109.47 0.000514083
---------------- Step 353000 ----- CPU = 968.7287 (sec) ----------------
TotEng = -3389.7531 KinEng = 649.6941 Temp = 299.3941
PotEng = -4039.4472 E_bond = 2.3242 E_angle = 1.8255
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0473
E_coul = 14647.2966 E_long = -19425.9408 Press = -451.2404
Volume = 10731.3807
SHAKE stats (type/ave/delta) on step 354000
3 0.999936 4.60732e-06
4 109.47 0.000392116
---------------- Step 354000 ----- CPU = 971.8510 (sec) ----------------
TotEng = -3384.3631 KinEng = 630.6328 Temp = 290.6102
PotEng = -4014.9959 E_bond = 0.9617 E_angle = 1.4177
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4219
E_coul = 14635.8919 E_long = -19424.6891 Press = 232.5829
Volume = 10872.6814
SHAKE stats (type/ave/delta) on step 355000
3 0.999887 7.40565e-06
4 109.47 0.000829852
---------------- Step 355000 ----- CPU = 974.8144 (sec) ----------------
TotEng = -3420.3779 KinEng = 642.2648 Temp = 295.9705
PotEng = -4062.6426 E_bond = 1.2550 E_angle = 1.3423
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3037
E_coul = 14610.1691 E_long = -19425.7127 Press = -423.1752
Volume = 10850.3556
SHAKE stats (type/ave/delta) on step 356000
3 0.999959 5.19465e-06
4 109.47 0.000391242
---------------- Step 356000 ----- CPU = 977.6385 (sec) ----------------
TotEng = -3369.4260 KinEng = 671.3738 Temp = 309.3846
PotEng = -4040.7998 E_bond = 2.0808 E_angle = 1.1008
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.2076
E_coul = 14628.5735 E_long = -19423.7626 Press = -116.0612
Volume = 10792.2451
SHAKE stats (type/ave/delta) on step 357000
3 0.999975 1.13089e-05
4 109.47 0.00103465
---------------- Step 357000 ----- CPU = 980.4823 (sec) ----------------
TotEng = -3317.3317 KinEng = 668.2509 Temp = 307.9455
PotEng = -3985.5825 E_bond = 0.9968 E_angle = 2.1033
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.4371
E_coul = 14713.8006 E_long = -19425.9203 Press = -15.0835
Volume = 10794.8129
SHAKE stats (type/ave/delta) on step 358000
3 1.00018 1.18302e-05
4 109.47 0.000817996
---------------- Step 358000 ----- CPU = 983.2011 (sec) ----------------
TotEng = -3384.1745 KinEng = 638.0096 Temp = 294.0096
PotEng = -4022.1841 E_bond = 2.2415 E_angle = 1.6803
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.6953
E_coul = 14674.1924 E_long = -19427.9937 Press = -360.3002
Volume = 10876.2444
SHAKE stats (type/ave/delta) on step 359000
3 0.999927 1.2036e-05
4 109.47 0.00109053
---------------- Step 359000 ----- CPU = 985.8925 (sec) ----------------
TotEng = -3348.9039 KinEng = 635.4777 Temp = 292.8429
PotEng = -3984.3817 E_bond = 2.0822 E_angle = 1.7210
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3375
E_coul = 14716.2535 E_long = -19426.7759 Press = -572.8614
Volume = 11094.7328
SHAKE stats (type/ave/delta) on step 360000
3 0.99995 3.36926e-06
4 109.47 0.000376886
---------------- Step 360000 ----- CPU = 988.6434 (sec) ----------------
TotEng = -3374.5419 KinEng = 640.6036 Temp = 295.2050
PotEng = -4015.1456 E_bond = 1.3451 E_angle = 1.0648
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7290
E_coul = 14653.6756 E_long = -19426.9600 Press = 128.4610
Volume = 10883.6478
SHAKE stats (type/ave/delta) on step 361000
3 0.999907 4.2431e-06
4 109.47 0.000387356
---------------- Step 361000 ----- CPU = 991.3408 (sec) ----------------
TotEng = -3402.8098 KinEng = 620.7563 Temp = 286.0589
PotEng = -4023.5660 E_bond = 1.0592 E_angle = 1.1654
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.5106
E_coul = 14615.1900 E_long = -19425.4913 Press = 336.6880
Volume = 11033.5547
SHAKE stats (type/ave/delta) on step 362000
3 0.999986 1.48163e-05
4 109.47 0.0014896
---------------- Step 362000 ----- CPU = 993.9905 (sec) ----------------
TotEng = -3368.1883 KinEng = 666.6351 Temp = 307.2009
PotEng = -4034.8234 E_bond = 2.3007 E_angle = 1.0393
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3360
E_coul = 14617.3588 E_long = -19423.8582 Press = 120.5396
Volume = 11127.3642
SHAKE stats (type/ave/delta) on step 363000
3 0.999942 5.60338e-06
4 109.47 0.000574612
---------------- Step 363000 ----- CPU = 996.6740 (sec) ----------------
TotEng = -3437.1140 KinEng = 621.3195 Temp = 286.3184
PotEng = -4058.4335 E_bond = 1.5282 E_angle = 1.4043
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.4428
E_coul = 14579.1662 E_long = -19427.9751 Press = 347.3560
Volume = 10686.6383
SHAKE stats (type/ave/delta) on step 364000
3 0.999874 4.71383e-06
4 109.47 0.000541957
---------------- Step 364000 ----- CPU = 999.5851 (sec) ----------------
TotEng = -3361.1552 KinEng = 639.0913 Temp = 294.5081
PotEng = -4000.2464 E_bond = 1.2420 E_angle = 1.7805
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 839.3355
E_coul = 14585.3733 E_long = -19427.9777 Press = 2594.8275
Volume = 10568.0486
SHAKE stats (type/ave/delta) on step 365000
3 0.999957 5.31289e-06
4 109.47 0.00046115
---------------- Step 365000 ----- CPU = 1002.4031 (sec) ----------------
TotEng = -3309.7978 KinEng = 693.3489 Temp = 319.5112
PotEng = -4003.1467 E_bond = 1.0273 E_angle = 1.2090
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7879
E_coul = 14716.1329 E_long = -19427.3038 Press = -665.9786
Volume = 10812.0866
SHAKE stats (type/ave/delta) on step 366000
3 0.999956 1.3881e-05
4 109.47 0.00078932
---------------- Step 366000 ----- CPU = 1005.0740 (sec) ----------------
TotEng = -3350.2711 KinEng = 634.9585 Temp = 292.6036
PotEng = -3985.2296 E_bond = 1.2498 E_angle = 1.6557
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.1895
E_coul = 14739.1368 E_long = -19425.4613 Press = -883.1577
Volume = 10937.0406
SHAKE stats (type/ave/delta) on step 367000
3 1.00004 9.37201e-06
4 109.47 0.000687279
---------------- Step 367000 ----- CPU = 1007.7823 (sec) ----------------
TotEng = -3343.4361 KinEng = 653.8765 Temp = 301.3214
PotEng = -3997.3125 E_bond = 1.5715 E_angle = 1.6985
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.5315
E_coul = 14695.7540 E_long = -19428.8679 Press = 394.4486
Volume = 10582.0253
SHAKE stats (type/ave/delta) on step 368000
3 0.999899 9.83612e-06
4 109.47 0.000828719
---------------- Step 368000 ----- CPU = 1010.5426 (sec) ----------------
TotEng = -3423.6135 KinEng = 648.0931 Temp = 298.6563
PotEng = -4071.7066 E_bond = 1.7784 E_angle = 1.0615
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6925
E_coul = 14574.1745 E_long = -19426.4135 Press = 342.2471
Volume = 10579.2433
SHAKE stats (type/ave/delta) on step 369000
3 1.00004 4.83706e-06
4 109.47 0.000482301
---------------- Step 369000 ----- CPU = 1013.2050 (sec) ----------------
TotEng = -3340.8022 KinEng = 652.8330 Temp = 300.8406
PotEng = -3993.6352 E_bond = 2.5670 E_angle = 1.9190
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.2401
E_coul = 14753.4989 E_long = -19425.8602 Press = -1492.1514
Volume = 11021.4108
SHAKE stats (type/ave/delta) on step 370000
3 1.0001 7.9108e-06
4 109.47 0.000862086
---------------- Step 370000 ----- CPU = 1016.0366 (sec) ----------------
TotEng = -3385.9422 KinEng = 640.0225 Temp = 294.9372
PotEng = -4025.9647 E_bond = 1.8132 E_angle = 1.6846
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.7052
E_coul = 14621.2078 E_long = -19428.3756 Press = 491.8110
Volume = 10871.5233
SHAKE stats (type/ave/delta) on step 371000
3 1.00007 6.4175e-06
4 109.47 0.000705718
---------------- Step 371000 ----- CPU = 1018.7315 (sec) ----------------
TotEng = -3366.2978 KinEng = 652.3080 Temp = 300.5986
PotEng = -4018.6058 E_bond = 2.0434 E_angle = 1.6865
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.6408
E_coul = 14582.9704 E_long = -19426.9468 Press = 1436.9363
Volume = 10803.2300
SHAKE stats (type/ave/delta) on step 372000
3 0.999973 5.23571e-06
4 109.47 0.000349208
---------------- Step 372000 ----- CPU = 1021.3062 (sec) ----------------
TotEng = -3382.8700 KinEng = 638.3420 Temp = 294.1628
PotEng = -4021.2120 E_bond = 0.5804 E_angle = 2.6318
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0825
E_coul = 14630.8687 E_long = -19424.3755 Press = 468.8486
Volume = 10735.6910
SHAKE stats (type/ave/delta) on step 373000
3 0.999953 3.7237e-06
4 109.47 0.000354921
---------------- Step 373000 ----- CPU = 1023.8533 (sec) ----------------
TotEng = -3352.7760 KinEng = 672.5773 Temp = 309.9392
PotEng = -4025.3533 E_bond = 1.9122 E_angle = 1.8323
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.9675
E_coul = 14643.4886 E_long = -19426.5539 Press = 175.6769
Volume = 10895.5737
SHAKE stats (type/ave/delta) on step 374000
3 0.999965 6.42626e-06
4 109.47 0.000521615
---------------- Step 374000 ----- CPU = 1026.4980 (sec) ----------------
TotEng = -3410.9894 KinEng = 662.2993 Temp = 305.2029
PotEng = -4073.2888 E_bond = 2.1075 E_angle = 1.3618
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.1463
E_coul = 14558.9899 E_long = -19427.8942 Press = 949.6457
Volume = 10509.0448
SHAKE stats (type/ave/delta) on step 375000
3 1.00006 8.75347e-06
4 109.47 0.00070132
---------------- Step 375000 ----- CPU = 1029.2254 (sec) ----------------
TotEng = -3347.6577 KinEng = 678.1542 Temp = 312.5092
PotEng = -4025.8119 E_bond = 2.4399 E_angle = 2.0577
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.0984
E_coul = 14616.4339 E_long = -19427.8418 Press = 436.3479
Volume = 10765.0059
SHAKE stats (type/ave/delta) on step 376000
3 0.999998 8.65825e-06
4 109.47 0.000768737
---------------- Step 376000 ----- CPU = 1032.2664 (sec) ----------------
TotEng = -3425.4025 KinEng = 637.5838 Temp = 293.8134
PotEng = -4062.9863 E_bond = 1.7790 E_angle = 2.1008
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.4535
E_coul = 14553.6074 E_long = -19425.9270 Press = 458.8400
Volume = 11034.8925
SHAKE stats (type/ave/delta) on step 377000
3 0.99999 1.11108e-05
4 109.47 0.000844317
---------------- Step 377000 ----- CPU = 1035.4378 (sec) ----------------
TotEng = -3405.5247 KinEng = 638.0574 Temp = 294.0316
PotEng = -4043.5821 E_bond = 1.8431 E_angle = 2.3991
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5240
E_coul = 14680.3487 E_long = -19429.6971 Press = -1537.3709
Volume = 11068.4071
SHAKE stats (type/ave/delta) on step 378000
3 0.999966 5.28521e-06
4 109.47 0.000378527
---------------- Step 378000 ----- CPU = 1038.4045 (sec) ----------------
TotEng = -3394.2261 KinEng = 648.5119 Temp = 298.8493
PotEng = -4042.7380 E_bond = 0.3274 E_angle = 2.6915
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.3830
E_coul = 14560.4083 E_long = -19423.5482 Press = 1365.5790
Volume = 10747.7884
SHAKE stats (type/ave/delta) on step 379000
3 0.999939 4.72519e-06
4 109.47 0.000448313
---------------- Step 379000 ----- CPU = 1041.4675 (sec) ----------------
TotEng = -3367.4380 KinEng = 677.4568 Temp = 312.1878
PotEng = -4044.8948 E_bond = 3.4326 E_angle = 3.5253
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.2503
E_coul = 14590.9969 E_long = -19427.1000 Press = 90.1357
Volume = 11040.1985
SHAKE stats (type/ave/delta) on step 380000
3 0.999964 1.30643e-05
4 109.47 0.00135097
---------------- Step 380000 ----- CPU = 1044.4183 (sec) ----------------
TotEng = -3389.1163 KinEng = 634.5546 Temp = 292.4175
PotEng = -4023.6709 E_bond = 2.0368 E_angle = 3.0102
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8357
E_coul = 14649.9973 E_long = -19427.5509 Press = 70.0435
Volume = 10736.7989
SHAKE stats (type/ave/delta) on step 381000
3 1.00003 5.06915e-06
4 109.47 0.000458842
---------------- Step 381000 ----- CPU = 1047.3343 (sec) ----------------
TotEng = -3366.3957 KinEng = 678.2119 Temp = 312.5358
PotEng = -4044.6076 E_bond = 2.7152 E_angle = 2.4582
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5701
E_coul = 14597.7688 E_long = -19423.1198 Press = 41.5081
Volume = 10841.1280
SHAKE stats (type/ave/delta) on step 382000
3 1.00004 3.65738e-06
4 109.47 0.000387635
---------------- Step 382000 ----- CPU = 1050.2095 (sec) ----------------
TotEng = -3387.2479 KinEng = 687.5237 Temp = 316.8269
PotEng = -4074.7716 E_bond = 2.5210 E_angle = 1.1607
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 831.4019
E_coul = 14519.3178 E_long = -19429.1729 Press = 1528.2627
Volume = 10705.2665
SHAKE stats (type/ave/delta) on step 383000
3 1.00001 6.59058e-06
4 109.47 0.000616247
---------------- Step 383000 ----- CPU = 1052.9916 (sec) ----------------
TotEng = -3333.6452 KinEng = 651.8304 Temp = 300.3786
PotEng = -3985.4757 E_bond = 3.7738 E_angle = 1.6637
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.3340
E_coul = 14713.1051 E_long = -19425.3522 Press = -634.8926
Volume = 11151.7337
SHAKE stats (type/ave/delta) on step 384000
3 0.999955 5.51137e-06
4 109.47 0.000462069
---------------- Step 384000 ----- CPU = 1055.9361 (sec) ----------------
TotEng = -3344.2607 KinEng = 666.4075 Temp = 307.0960
PotEng = -4010.6681 E_bond = 2.1051 E_angle = 2.5780
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.6088
E_coul = 14628.8847 E_long = -19426.8447 Press = 544.4750
Volume = 10816.8238
SHAKE stats (type/ave/delta) on step 385000
3 0.999961 1.40823e-05
4 109.47 0.00205023
---------------- Step 385000 ----- CPU = 1058.7779 (sec) ----------------
TotEng = -3362.5475 KinEng = 616.0210 Temp = 283.8768
PotEng = -3978.5685 E_bond = 2.5686 E_angle = 2.1361
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.5613
E_coul = 14676.9090 E_long = -19428.7436 Press = 771.6954
Volume = 10849.9417
SHAKE stats (type/ave/delta) on step 386000
3 1.00002 4.85799e-06
4 109.47 0.000400797
---------------- Step 386000 ----- CPU = 1061.6157 (sec) ----------------
TotEng = -3386.9049 KinEng = 617.9972 Temp = 284.7874
PotEng = -4004.9021 E_bond = 1.7357 E_angle = 1.5261
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3101
E_coul = 14685.2712 E_long = -19426.7452 Press = -327.7803
Volume = 10734.8624
SHAKE stats (type/ave/delta) on step 387000
3 0.999877 4.24985e-06
4 109.47 0.00035037
---------------- Step 387000 ----- CPU = 1064.4792 (sec) ----------------
TotEng = -3402.6030 KinEng = 618.3072 Temp = 284.9303
PotEng = -4020.9101 E_bond = 2.0182 E_angle = 2.8740
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.0757
E_coul = 14667.4460 E_long = -19425.3241 Press = -744.7448
Volume = 10890.0521
SHAKE stats (type/ave/delta) on step 388000
3 1.00018 5.01421e-06
4 109.47 0.000405954
---------------- Step 388000 ----- CPU = 1067.3261 (sec) ----------------
TotEng = -3383.4340 KinEng = 661.2656 Temp = 304.7265
PotEng = -4044.6996 E_bond = 1.9468 E_angle = 1.3774
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4941
E_coul = 14638.6663 E_long = -19426.1843 Press = -381.6593
Volume = 10724.6407
SHAKE stats (type/ave/delta) on step 389000
3 1.00001 7.54855e-06
4 109.47 0.000553206
---------------- Step 389000 ----- CPU = 1070.2151 (sec) ----------------
TotEng = -3332.9147 KinEng = 652.6714 Temp = 300.7661
PotEng = -3985.5861 E_bond = 1.9941 E_angle = 1.4710
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5492
E_coul = 14743.6397 E_long = -19426.2402 Press = -813.7741
Volume = 10840.9242
SHAKE stats (type/ave/delta) on step 390000
3 1.00013 3.37653e-06
4 109.47 0.000374206
---------------- Step 390000 ----- CPU = 1072.9715 (sec) ----------------
TotEng = -3372.9060 KinEng = 681.2345 Temp = 313.9286
PotEng = -4054.1405 E_bond = 2.6356 E_angle = 3.2664
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.4115
E_coul = 14586.0441 E_long = -19426.4980 Press = 294.5580
Volume = 10993.0344
SHAKE stats (type/ave/delta) on step 391000
3 1.00001 1.1805e-05
4 109.47 0.0011139
---------------- Step 391000 ----- CPU = 1075.7279 (sec) ----------------
TotEng = -3422.2424 KinEng = 661.0994 Temp = 304.6499
PotEng = -4083.3417 E_bond = 1.8191 E_angle = 3.5147
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.6338
E_coul = 14622.8891 E_long = -19427.1984 Press = -1310.3372
Volume = 10842.2095
SHAKE stats (type/ave/delta) on step 392000
3 0.999982 3.56244e-06
4 109.47 0.000378257
---------------- Step 392000 ----- CPU = 1078.4655 (sec) ----------------
TotEng = -3292.5023 KinEng = 657.3993 Temp = 302.9448
PotEng = -3949.9016 E_bond = 2.3573 E_angle = 1.8380
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.5157
E_coul = 14738.8380 E_long = -19425.4506 Press = 129.4521
Volume = 10819.0023
SHAKE stats (type/ave/delta) on step 393000
3 1.00017 4.50419e-06
4 109.47 0.000357961
---------------- Step 393000 ----- CPU = 1081.3753 (sec) ----------------
TotEng = -3367.1888 KinEng = 641.8355 Temp = 295.7727
PotEng = -4009.0243 E_bond = 2.4928 E_angle = 1.5620
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7040
E_coul = 14680.8337 E_long = -19425.6169 Press = -589.7719
Volume = 10953.0949
SHAKE stats (type/ave/delta) on step 394000
3 0.999958 4.63952e-06
4 109.47 0.000418882
---------------- Step 394000 ----- CPU = 1084.1303 (sec) ----------------
TotEng = -3408.4506 KinEng = 659.0288 Temp = 303.6958
PotEng = -4067.4794 E_bond = 0.5692 E_angle = 2.1277
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.9190
E_coul = 14572.8715 E_long = -19427.9668 Press = -305.7753
Volume = 11200.3677
SHAKE stats (type/ave/delta) on step 395000
3 0.999932 1.203e-05
4 109.47 0.000882764
---------------- Step 395000 ----- CPU = 1086.7501 (sec) ----------------
TotEng = -3376.0848 KinEng = 646.0235 Temp = 297.7026
PotEng = -4022.1083 E_bond = 1.8325 E_angle = 4.4477
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.9789
E_coul = 14567.8873 E_long = -19425.2547 Press = 1124.1461
Volume = 11010.8350
SHAKE stats (type/ave/delta) on step 396000
3 1.00006 7.1423e-06
4 109.47 0.000778171
---------------- Step 396000 ----- CPU = 1089.5062 (sec) ----------------
TotEng = -3293.7742 KinEng = 673.8621 Temp = 310.5313
PotEng = -3967.6363 E_bond = 2.6694 E_angle = 2.0128
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.3929
E_coul = 14729.6781 E_long = -19423.3894 Press = -97.5572
Volume = 11032.4777
SHAKE stats (type/ave/delta) on step 397000
3 0.999967 3.76661e-06
4 109.47 0.000375315
---------------- Step 397000 ----- CPU = 1092.3552 (sec) ----------------
TotEng = -3367.3798 KinEng = 636.8403 Temp = 293.4708
PotEng = -4004.2201 E_bond = 2.2951 E_angle = 3.3705
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.4695
E_coul = 14693.1000 E_long = -19426.4551 Press = -401.8800
Volume = 10762.8764
SHAKE stats (type/ave/delta) on step 398000
3 0.999923 6.37188e-06
4 109.47 0.000496924
---------------- Step 398000 ----- CPU = 1095.2384 (sec) ----------------
TotEng = -3453.5692 KinEng = 620.8768 Temp = 286.1144
PotEng = -4074.4460 E_bond = 2.0891 E_angle = 3.3469
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.6552
E_coul = 14578.2350 E_long = -19426.7721 Press = -268.1344
Volume = 10918.0819
SHAKE stats (type/ave/delta) on step 399000
3 1.00008 1.01306e-05
4 109.47 0.000871496
---------------- Step 399000 ----- CPU = 1097.9283 (sec) ----------------
TotEng = -3375.2304 KinEng = 656.9627 Temp = 302.7437
PotEng = -4032.1932 E_bond = 1.9678 E_angle = 2.4628
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3551
E_coul = 14619.0313 E_long = -19426.0101 Press = 120.6803
Volume = 10946.4087
SHAKE stats (type/ave/delta) on step 400000
3 1.00004 1.09352e-05
4 109.47 0.00092535
---------------- Step 400000 ----- CPU = 1100.9502 (sec) ----------------
TotEng = -3349.6381 KinEng = 689.6400 Temp = 317.8021
PotEng = -4039.2781 E_bond = 3.0306 E_angle = 2.9615
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9879
E_coul = 14637.5133 E_long = -19427.7713 Press = -369.3134
Volume = 11050.4134
SHAKE stats (type/ave/delta) on step 401000
3 1.00008 3.42241e-06
4 109.47 0.000379263
---------------- Step 401000 ----- CPU = 1103.9793 (sec) ----------------
TotEng = -3343.7750 KinEng = 699.2999 Temp = 322.2536
PotEng = -4043.0748 E_bond = 1.4865 E_angle = 2.2318
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5024
E_coul = 14607.6492 E_long = -19425.9447 Press = 235.3921
Volume = 10938.6778
SHAKE stats (type/ave/delta) on step 402000
3 0.999912 6.50699e-06
4 109.47 0.000681172
---------------- Step 402000 ----- CPU = 1106.9983 (sec) ----------------
TotEng = -3350.8337 KinEng = 644.9895 Temp = 297.2261
PotEng = -3995.8232 E_bond = 2.0836 E_angle = 4.0515
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.3509
E_coul = 14648.2988 E_long = -19428.6080 Press = 374.8415
Volume = 11008.8510
SHAKE stats (type/ave/delta) on step 403000
3 0.999981 8.19197e-06
4 109.47 0.000786065
---------------- Step 403000 ----- CPU = 1109.9616 (sec) ----------------
TotEng = -3322.4326 KinEng = 654.7230 Temp = 301.7115
PotEng = -3977.1556 E_bond = 1.5238 E_angle = 1.4380
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0563
E_coul = 14671.2696 E_long = -19421.4433 Press = 862.9372
Volume = 10868.1868
SHAKE stats (type/ave/delta) on step 404000
3 0.999924 3.83106e-06
4 109.47 0.000392136
---------------- Step 404000 ----- CPU = 1112.7564 (sec) ----------------
TotEng = -3348.6512 KinEng = 633.2002 Temp = 291.7934
PotEng = -3981.8514 E_bond = 3.3457 E_angle = 3.8237
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2346
E_coul = 14674.9712 E_long = -19429.2267 Press = 551.4720
Volume = 10854.6410
SHAKE stats (type/ave/delta) on step 405000
3 1.00009 3.8719e-06
4 109.47 0.00036327
---------------- Step 405000 ----- CPU = 1115.6663 (sec) ----------------
TotEng = -3428.6372 KinEng = 658.5549 Temp = 303.4774
PotEng = -4087.1921 E_bond = 2.0136 E_angle = 1.3321
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2354
E_coul = 14564.7310 E_long = -19429.5042 Press = 218.2646
Volume = 10704.3313
SHAKE stats (type/ave/delta) on step 406000
3 1.00002 8.26541e-06
4 109.47 0.000891009
---------------- Step 406000 ----- CPU = 1118.3937 (sec) ----------------
TotEng = -3344.3257 KinEng = 658.1247 Temp = 303.2791
PotEng = -4002.4504 E_bond = 2.4392 E_angle = 4.0647
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.8992
E_coul = 14747.4327 E_long = -19426.2861 Press = -1489.9867
Volume = 10988.9306
SHAKE stats (type/ave/delta) on step 407000
3 1.00011 8.52941e-06
4 109.47 0.00055335
---------------- Step 407000 ----- CPU = 1121.0728 (sec) ----------------
TotEng = -3396.5700 KinEng = 643.8241 Temp = 296.6891
PotEng = -4040.3941 E_bond = 3.4429 E_angle = 4.1999
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.0476
E_coul = 14613.5802 E_long = -19427.6647 Press = 148.6579
Volume = 10952.9306
SHAKE stats (type/ave/delta) on step 408000
3 1.00008 3.6182e-06
4 109.47 0.000525972
---------------- Step 408000 ----- CPU = 1123.7344 (sec) ----------------
TotEng = -3316.7864 KinEng = 640.7044 Temp = 295.2514
PotEng = -3957.4908 E_bond = 2.4000 E_angle = 5.1736
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8000
E_coul = 14724.6359 E_long = -19425.5003 Press = 159.8041
Volume = 10982.5200
SHAKE stats (type/ave/delta) on step 409000
3 0.999898 6.81336e-06
4 109.47 0.000625883
---------------- Step 409000 ----- CPU = 1126.6573 (sec) ----------------
TotEng = -3370.4414 KinEng = 659.3758 Temp = 303.8556
PotEng = -4029.8172 E_bond = 0.9602 E_angle = 2.2960
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8310
E_coul = 14643.1401 E_long = -19427.0445 Press = -173.9817
Volume = 10855.0572
SHAKE stats (type/ave/delta) on step 410000
3 1.00004 1.08361e-05
4 109.47 0.00100023
---------------- Step 410000 ----- CPU = 1129.4017 (sec) ----------------
TotEng = -3396.7742 KinEng = 637.1589 Temp = 293.6176
PotEng = -4033.9331 E_bond = 3.3650 E_angle = 2.5187
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7050
E_coul = 14621.2732 E_long = -19424.7950 Press = -157.6064
Volume = 10931.8441
SHAKE stats (type/ave/delta) on step 411000
3 1.00002 4.49458e-06
4 109.47 0.000574718
---------------- Step 411000 ----- CPU = 1132.0678 (sec) ----------------
TotEng = -3410.8765 KinEng = 651.2794 Temp = 300.1247
PotEng = -4062.1560 E_bond = 4.7419 E_angle = 2.2658
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2976
E_coul = 14585.2441 E_long = -19420.7054 Press = 66.6499
Volume = 10749.9010
SHAKE stats (type/ave/delta) on step 412000
3 1.00016 1.15392e-05
4 109.47 0.00117203
---------------- Step 412000 ----- CPU = 1134.6362 (sec) ----------------
TotEng = -3406.1187 KinEng = 628.2743 Temp = 289.5234
PotEng = -4034.3930 E_bond = 1.4203 E_angle = 4.2064
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.2168
E_coul = 14616.6145 E_long = -19426.8511 Press = -379.8649
Volume = 11110.4548
SHAKE stats (type/ave/delta) on step 413000
3 0.999982 6.97546e-06
4 109.47 0.000579132
---------------- Step 413000 ----- CPU = 1137.2052 (sec) ----------------
TotEng = -3339.9394 KinEng = 671.7060 Temp = 309.5377
PotEng = -4011.6454 E_bond = 1.5940 E_angle = 5.0973
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.1502
E_coul = 14609.7780 E_long = -19422.2649 Press = 101.1116
Volume = 11240.2735
SHAKE stats (type/ave/delta) on step 414000
3 1.00005 7.13798e-06
4 109.47 0.000533517
---------------- Step 414000 ----- CPU = 1139.9369 (sec) ----------------
TotEng = -3416.5079 KinEng = 647.3905 Temp = 298.3326
PotEng = -4063.8984 E_bond = 2.7959 E_angle = 3.9286
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1842
E_coul = 14600.2569 E_long = -19426.0640 Press = -208.9998
Volume = 10708.7448
SHAKE stats (type/ave/delta) on step 415000
3 0.99996 3.87748e-06
4 109.47 0.000368664
---------------- Step 415000 ----- CPU = 1142.8646 (sec) ----------------
TotEng = -3340.6533 KinEng = 659.6619 Temp = 303.9875
PotEng = -4000.3152 E_bond = 1.8546 E_angle = 4.7029
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.3937
E_coul = 14672.9507 E_long = -19428.2172 Press = 617.0613
Volume = 10636.2785
SHAKE stats (type/ave/delta) on step 416000
3 1.00005 4.00301e-06
4 109.47 0.000374207
---------------- Step 416000 ----- CPU = 1145.8943 (sec) ----------------
TotEng = -3374.2795 KinEng = 652.3137 Temp = 300.6013
PotEng = -4026.5932 E_bond = 1.1129 E_angle = 5.4995
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.0088
E_coul = 14573.6990 E_long = -19427.9135 Press = 1298.8224
Volume = 10818.3767
SHAKE stats (type/ave/delta) on step 417000
3 1.00016 4.49757e-06
4 109.47 0.000411674
---------------- Step 417000 ----- CPU = 1148.8010 (sec) ----------------
TotEng = -3342.9520 KinEng = 670.5122 Temp = 308.9876
PotEng = -4013.4642 E_bond = 1.4428 E_angle = 3.5414
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.1633
E_coul = 14623.7306 E_long = -19426.3423 Press = 653.5681
Volume = 10857.5783
SHAKE stats (type/ave/delta) on step 418000
3 1.00013 9.49803e-06
4 109.47 0.000744799
---------------- Step 418000 ----- CPU = 1151.7066 (sec) ----------------
TotEng = -3431.3397 KinEng = 617.4501 Temp = 284.5353
PotEng = -4048.7898 E_bond = 1.3411 E_angle = 5.4925
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.4965
E_coul = 14609.4904 E_long = -19427.6103 Press = 19.2810
Volume = 10868.6024
SHAKE stats (type/ave/delta) on step 419000
3 1.00001 9.08669e-06
4 109.47 0.000746642
---------------- Step 419000 ----- CPU = 1154.6335 (sec) ----------------
TotEng = -3425.9111 KinEng = 646.7594 Temp = 298.0417
PotEng = -4072.6705 E_bond = 3.5924 E_angle = 4.4959
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.2709
E_coul = 14578.0660 E_long = -19427.0957 Press = -442.0660
Volume = 10926.0072
SHAKE stats (type/ave/delta) on step 420000
3 0.999951 3.76947e-06
4 109.47 0.000404234
---------------- Step 420000 ----- CPU = 1157.4688 (sec) ----------------
TotEng = -3371.3210 KinEng = 620.8381 Temp = 286.0966
PotEng = -3992.1591 E_bond = 1.5900 E_angle = 6.1944
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5937
E_coul = 14666.5423 E_long = -19425.0795 Press = 426.2987
Volume = 10668.4878
SHAKE stats (type/ave/delta) on step 421000
3 0.999962 1.00848e-05
4 109.47 0.000830493
---------------- Step 421000 ----- CPU = 1160.1769 (sec) ----------------
TotEng = -3403.1488 KinEng = 655.7663 Temp = 302.1923
PotEng = -4058.9151 E_bond = 2.7415 E_angle = 3.1939
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.0427
E_coul = 14586.0600 E_long = -19425.9532 Press = 754.5985
Volume = 10567.2395
SHAKE stats (type/ave/delta) on step 422000
3 0.999989 1.36509e-05
4 109.47 0.00152704
---------------- Step 422000 ----- CPU = 1162.8889 (sec) ----------------
TotEng = -3393.5817 KinEng = 638.6349 Temp = 294.2978
PotEng = -4032.2166 E_bond = 4.0579 E_angle = 3.9247
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1272
E_coul = 14611.0770 E_long = -19426.4034 Press = 11.3653
Volume = 11124.8761
SHAKE stats (type/ave/delta) on step 423000
3 1.00011 6.41591e-06
4 109.47 0.000509213
---------------- Step 423000 ----- CPU = 1165.5558 (sec) ----------------
TotEng = -3308.2932 KinEng = 676.8120 Temp = 311.8907
PotEng = -3985.1052 E_bond = 1.9128 E_angle = 3.1085
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.7374
E_coul = 14733.7613 E_long = -19426.6252 Press = -408.2876
Volume = 10687.2719
SHAKE stats (type/ave/delta) on step 424000
3 0.999873 8.20179e-06
4 109.47 0.000746268
---------------- Step 424000 ----- CPU = 1168.2763 (sec) ----------------
TotEng = -3365.0444 KinEng = 672.4122 Temp = 309.8631
PotEng = -4037.4566 E_bond = 0.8675 E_angle = 7.0740
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.5616
E_coul = 14574.9181 E_long = -19426.8778 Press = 850.0241
Volume = 10864.8575
SHAKE stats (type/ave/delta) on step 425000
3 1.00008 9.40309e-06
4 109.47 0.000923295
---------------- Step 425000 ----- CPU = 1171.0942 (sec) ----------------
TotEng = -3351.8357 KinEng = 650.4293 Temp = 299.7329
PotEng = -4002.2650 E_bond = 1.6989 E_angle = 4.6226
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.9863
E_coul = 14647.8332 E_long = -19425.4060 Press = 469.5785
Volume = 10890.6755
SHAKE stats (type/ave/delta) on step 426000
3 0.999978 5.52214e-06
4 109.47 0.000422536
---------------- Step 426000 ----- CPU = 1173.7420 (sec) ----------------
TotEng = -3427.6897 KinEng = 637.8398 Temp = 293.9313
PotEng = -4065.5294 E_bond = 2.3751 E_angle = 6.0020
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.2584
E_coul = 14556.5734 E_long = -19428.7384 Press = 588.3998
Volume = 10801.6343
SHAKE stats (type/ave/delta) on step 427000
3 0.99994 3.87291e-06
4 109.47 0.000369259
---------------- Step 427000 ----- CPU = 1176.3219 (sec) ----------------
TotEng = -3372.3935 KinEng = 658.6663 Temp = 303.5287
PotEng = -4031.0598 E_bond = 3.9028 E_angle = 2.6851
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7848
E_coul = 14643.5288 E_long = -19426.9613 Press = -454.7070
Volume = 10971.2468
SHAKE stats (type/ave/delta) on step 428000
3 0.999944 7.06494e-06
4 109.47 0.000607527
---------------- Step 428000 ----- CPU = 1178.8959 (sec) ----------------
TotEng = -3396.4523 KinEng = 626.1929 Temp = 288.5642
PotEng = -4022.6451 E_bond = 2.0182 E_angle = 3.6248
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.1183
E_coul = 14656.4541 E_long = -19425.8605 Press = -614.9366
Volume = 11173.7490
SHAKE stats (type/ave/delta) on step 429000
3 0.999971 3.77781e-06
4 109.47 0.000349605
---------------- Step 429000 ----- CPU = 1181.7505 (sec) ----------------
TotEng = -3375.3571 KinEng = 672.3950 Temp = 309.8552
PotEng = -4047.7521 E_bond = 2.0961 E_angle = 6.3693
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9529
E_coul = 14597.6244 E_long = -19428.7948 Press = 518.3439
Volume = 10714.0520
SHAKE stats (type/ave/delta) on step 430000
3 0.999983 3.47568e-06
4 109.47 0.000383346
---------------- Step 430000 ----- CPU = 1184.6405 (sec) ----------------
TotEng = -3407.2413 KinEng = 661.7490 Temp = 304.9493
PotEng = -4068.9904 E_bond = 1.8033 E_angle = 5.0003
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8728
E_coul = 14655.5014 E_long = -19426.1682 Press = -1833.8659
Volume = 10754.2847
SHAKE stats (type/ave/delta) on step 431000
3 0.999981 4.68904e-06
4 109.47 0.000414534
---------------- Step 431000 ----- CPU = 1187.6624 (sec) ----------------
TotEng = -3351.7183 KinEng = 647.7628 Temp = 298.5041
PotEng = -3999.4810 E_bond = 2.7292 E_angle = 3.0149
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0634
E_coul = 14688.9404 E_long = -19427.2289 Press = -583.8676
Volume = 10997.3071
SHAKE stats (type/ave/delta) on step 432000
3 0.999949 4.09241e-06
4 109.47 0.000575814
---------------- Step 432000 ----- CPU = 1190.7717 (sec) ----------------
TotEng = -3399.4752 KinEng = 650.4416 Temp = 299.7386
PotEng = -4049.9168 E_bond = 3.6025 E_angle = 2.5251
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0247
E_coul = 14626.4963 E_long = -19427.5654 Press = -163.5352
Volume = 10701.8898
SHAKE stats (type/ave/delta) on step 433000
3 1.00007 7.6633e-06
4 109.47 0.000521274
---------------- Step 433000 ----- CPU = 1193.6315 (sec) ----------------
TotEng = -3387.4099 KinEng = 648.8605 Temp = 299.0100
PotEng = -4036.2704 E_bond = 3.1625 E_angle = 4.8401
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4286
E_coul = 14610.7252 E_long = -19426.4267 Press = 91.1607
Volume = 10892.7493
SHAKE stats (type/ave/delta) on step 434000
3 0.999976 1.58964e-05
4 109.47 0.00146243
---------------- Step 434000 ----- CPU = 1196.4168 (sec) ----------------
TotEng = -3385.1892 KinEng = 637.0178 Temp = 293.5526
PotEng = -4022.2070 E_bond = 1.8442 E_angle = 3.7186
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.9408
E_coul = 14649.6415 E_long = -19425.3520 Press = -446.4748
Volume = 10902.6280
SHAKE stats (type/ave/delta) on step 435000
3 0.999958 4.46774e-06
4 109.47 0.000400525
---------------- Step 435000 ----- CPU = 1199.1915 (sec) ----------------
TotEng = -3344.1352 KinEng = 690.0029 Temp = 317.9693
PotEng = -4034.1381 E_bond = 1.7545 E_angle = 6.1166
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5869
E_coul = 14624.8583 E_long = -19426.4545 Press = 578.1266
Volume = 10514.2774
SHAKE stats (type/ave/delta) on step 436000
3 1.00001 9.87247e-06
4 109.47 0.000906404
---------------- Step 436000 ----- CPU = 1201.9004 (sec) ----------------
TotEng = -3393.9524 KinEng = 636.5416 Temp = 293.3331
PotEng = -4030.4940 E_bond = 2.2815 E_angle = 5.6825
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1708
E_coul = 14658.8368 E_long = -19426.4657 Press = -410.1921
Volume = 10713.5735
SHAKE stats (type/ave/delta) on step 437000
3 1.00002 4.32345e-06
4 109.47 0.000347947
---------------- Step 437000 ----- CPU = 1204.6302 (sec) ----------------
TotEng = -3336.8317 KinEng = 651.8648 Temp = 300.3944
PotEng = -3988.6964 E_bond = 2.3275 E_angle = 3.1453
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6843
E_coul = 14689.5207 E_long = -19427.3742 Press = -192.6094
Volume = 11030.8137
SHAKE stats (type/ave/delta) on step 438000
3 0.999884 6.87088e-06
4 109.47 0.000780369
---------------- Step 438000 ----- CPU = 1207.3632 (sec) ----------------
TotEng = -3382.2617 KinEng = 656.1945 Temp = 302.3896
PotEng = -4038.4562 E_bond = 2.5859 E_angle = 3.8253
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.5006
E_coul = 14614.5867 E_long = -19425.9546 Press = -215.8334
Volume = 11098.0224
SHAKE stats (type/ave/delta) on step 439000
3 0.99998 1.01443e-05
4 109.47 0.000805155
---------------- Step 439000 ----- CPU = 1210.0495 (sec) ----------------
TotEng = -3344.9533 KinEng = 645.7152 Temp = 297.5606
PotEng = -3990.6685 E_bond = 1.5446 E_angle = 5.2490
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8496
E_coul = 14690.5717 E_long = -19423.8834 Press = -174.9800
Volume = 10984.8349
SHAKE stats (type/ave/delta) on step 440000
3 1 5.69116e-06
4 109.47 0.000534007
---------------- Step 440000 ----- CPU = 1212.7895 (sec) ----------------
TotEng = -3380.6713 KinEng = 637.4488 Temp = 293.7512
PotEng = -4018.1202 E_bond = 1.0559 E_angle = 8.5244
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1189
E_coul = 14662.1073 E_long = -19427.9268 Press = -408.0173
Volume = 10887.3726
SHAKE stats (type/ave/delta) on step 441000
3 1.00002 4.45656e-06
4 109.47 0.000427103
---------------- Step 441000 ----- CPU = 1215.5668 (sec) ----------------
TotEng = -3399.3282 KinEng = 648.3594 Temp = 298.7791
PotEng = -4047.6877 E_bond = 1.2100 E_angle = 3.8359
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.0469
E_coul = 14636.2986 E_long = -19426.0791 Press = -285.3601
Volume = 10763.0153
SHAKE stats (type/ave/delta) on step 442000
3 0.999907 1.30592e-05
4 109.47 0.00112904
---------------- Step 442000 ----- CPU = 1218.3018 (sec) ----------------
TotEng = -3376.6666 KinEng = 641.2364 Temp = 295.4966
PotEng = -4017.9030 E_bond = 3.1611 E_angle = 2.7207
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.0067
E_coul = 14657.3493 E_long = -19427.1407 Press = -661.7095
Volume = 11034.4777
SHAKE stats (type/ave/delta) on step 443000
3 0.999925 4.69766e-06
4 109.47 0.000423703
---------------- Step 443000 ----- CPU = 1221.1671 (sec) ----------------
TotEng = -3350.1448 KinEng = 681.1834 Temp = 313.9051
PotEng = -4031.3282 E_bond = 2.4164 E_angle = 4.3387
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0623
E_coul = 14645.0413 E_long = -19425.1869 Press = -1053.2139
Volume = 11073.5865
SHAKE stats (type/ave/delta) on step 444000
3 0.999924 4.77268e-06
4 109.47 0.000404838
---------------- Step 444000 ----- CPU = 1223.8838 (sec) ----------------
TotEng = -3382.2952 KinEng = 649.7888 Temp = 299.4377
PotEng = -4032.0840 E_bond = 0.7156 E_angle = 5.1606
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.8557
E_coul = 14620.0421 E_long = -19426.8579 Press = 209.1591
Volume = 10797.2016
SHAKE stats (type/ave/delta) on step 445000
3 1.00005 3.95971e-06
4 109.47 0.000366556
---------------- Step 445000 ----- CPU = 1226.5864 (sec) ----------------
TotEng = -3415.2153 KinEng = 623.0563 Temp = 287.1188
PotEng = -4038.2715 E_bond = 1.2670 E_angle = 1.6787
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.4162
E_coul = 14607.2590 E_long = -19425.8924 Press = 217.3108
Volume = 10906.2018
SHAKE stats (type/ave/delta) on step 446000
3 0.999935 1.0657e-05
4 109.47 0.00084951
---------------- Step 446000 ----- CPU = 1229.3162 (sec) ----------------
TotEng = -3373.8579 KinEng = 650.0364 Temp = 299.5519
PotEng = -4023.8943 E_bond = 2.0250 E_angle = 5.1402
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.4503
E_coul = 14605.2498 E_long = -19427.7596 Press = 1093.6027
Volume = 10734.1948
SHAKE stats (type/ave/delta) on step 447000
3 0.99993 4.52491e-06
4 109.47 0.000435138
---------------- Step 447000 ----- CPU = 1232.1044 (sec) ----------------
TotEng = -3390.5783 KinEng = 659.9510 Temp = 304.1207
PotEng = -4050.5293 E_bond = 0.7728 E_angle = 6.7609
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.3816
E_coul = 14578.4605 E_long = -19425.9051 Press = 502.8023
Volume = 10912.1445
SHAKE stats (type/ave/delta) on step 448000
3 1.00007 1.80672e-05
4 109.47 0.00172295
---------------- Step 448000 ----- CPU = 1234.8311 (sec) ----------------
TotEng = -3326.0864 KinEng = 664.9899 Temp = 306.4428
PotEng = -3991.0763 E_bond = 2.3900 E_angle = 2.9948
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.1046
E_coul = 14647.2805 E_long = -19422.8461 Press = 899.7020
Volume = 10863.2008
SHAKE stats (type/ave/delta) on step 449000
3 0.99995 7.28477e-06
4 109.47 0.000539075
---------------- Step 449000 ----- CPU = 1237.5255 (sec) ----------------
TotEng = -3408.5352 KinEng = 634.9509 Temp = 292.6001
PotEng = -4043.4861 E_bond = 3.1430 E_angle = 2.7214
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.0191
E_coul = 14650.4890 E_long = -19422.8586 Press = -1102.4280
Volume = 11002.6622
SHAKE stats (type/ave/delta) on step 450000
3 1.00001 7.69069e-06
4 109.47 0.000659633
---------------- Step 450000 ----- CPU = 1240.2373 (sec) ----------------
TotEng = -3407.0561 KinEng = 629.1043 Temp = 289.9058
PotEng = -4036.1604 E_bond = 0.7528 E_angle = 2.2023
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8774
E_coul = 14653.4332 E_long = -19427.4260 Press = -411.9759
Volume = 10891.3485
SHAKE stats (type/ave/delta) on step 451000
3 0.999937 4.65652e-06
4 109.47 0.00044201
---------------- Step 451000 ----- CPU = 1242.8345 (sec) ----------------
TotEng = -3344.0011 KinEng = 644.6704 Temp = 297.0791
PotEng = -3988.6715 E_bond = 2.0443 E_angle = 3.5342
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.3293
E_coul = 14726.7553 E_long = -19426.3345 Press = -374.5991
Volume = 10761.6267
SHAKE stats (type/ave/delta) on step 452000
3 0.999949 4.21012e-06
4 109.47 0.000424697
---------------- Step 452000 ----- CPU = 1245.6768 (sec) ----------------
TotEng = -3421.8005 KinEng = 658.7692 Temp = 303.5761
PotEng = -4080.5697 E_bond = 1.5004 E_angle = 2.6448
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 889.8308
E_coul = 14450.8555 E_long = -19425.4012 Press = 2629.5592
Volume = 10641.9093
SHAKE stats (type/ave/delta) on step 453000
3 1.00007 6.15939e-06
4 109.47 0.000563379
---------------- Step 453000 ----- CPU = 1248.5657 (sec) ----------------
TotEng = -3402.9584 KinEng = 629.5037 Temp = 290.0899
PotEng = -4032.4621 E_bond = 1.6011 E_angle = 3.4217
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2027
E_coul = 14629.2118 E_long = -19425.8994 Press = -265.2765
Volume = 10916.7159
SHAKE stats (type/ave/delta) on step 454000
3 1.00006 5.95588e-06
4 109.47 0.000473074
---------------- Step 454000 ----- CPU = 1251.5774 (sec) ----------------
TotEng = -3394.2036 KinEng = 642.0007 Temp = 295.8488
PotEng = -4036.2043 E_bond = 3.8373 E_angle = 4.3490
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.7428
E_coul = 14573.8356 E_long = -19427.9690 Press = 438.4573
Volume = 10951.7375
SHAKE stats (type/ave/delta) on step 455000
3 1.00002 7.171e-06
4 109.47 0.000565504
---------------- Step 455000 ----- CPU = 1254.2324 (sec) ----------------
TotEng = -3420.6164 KinEng = 637.8621 Temp = 293.9416
PotEng = -4058.4784 E_bond = 2.4594 E_angle = 1.2854
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.2975
E_coul = 14571.6854 E_long = -19428.2062 Press = 799.0307
Volume = 10839.4927
SHAKE stats (type/ave/delta) on step 456000
3 0.999992 5.15235e-06
4 109.47 0.000406181
---------------- Step 456000 ----- CPU = 1256.8426 (sec) ----------------
TotEng = -3307.0847 KinEng = 683.2843 Temp = 314.8732
PotEng = -3990.3690 E_bond = 4.4788 E_angle = 2.0504
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4928
E_coul = 14674.7251 E_long = -19428.1162 Press = 985.5431
Volume = 10646.6861
SHAKE stats (type/ave/delta) on step 457000
3 1.00018 8.87223e-06
4 109.47 0.000819468
---------------- Step 457000 ----- CPU = 1259.5143 (sec) ----------------
TotEng = -3403.4832 KinEng = 660.7235 Temp = 304.4767
PotEng = -4064.2067 E_bond = 3.6228 E_angle = 2.8583
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.2504
E_coul = 14597.5098 E_long = -19429.4480 Press = -508.3919
Volume = 10933.8952
SHAKE stats (type/ave/delta) on step 458000
3 0.999985 6.27577e-06
4 109.47 0.000637161
---------------- Step 458000 ----- CPU = 1262.1650 (sec) ----------------
TotEng = -3349.4770 KinEng = 637.3972 Temp = 293.7274
PotEng = -3986.8742 E_bond = 0.9653 E_angle = 3.0952
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1165
E_coul = 14687.2178 E_long = -19426.2690 Press = -97.4271
Volume = 11203.8392
SHAKE stats (type/ave/delta) on step 459000
3 1.00002 7.00263e-06
4 109.47 0.000764753
---------------- Step 459000 ----- CPU = 1264.8910 (sec) ----------------
TotEng = -3329.7475 KinEng = 637.3712 Temp = 293.7154
PotEng = -3967.1187 E_bond = 2.2941 E_angle = 4.0708
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.1471
E_coul = 14766.3340 E_long = -19426.9647 Press = -747.8977
Volume = 10947.2084
SHAKE stats (type/ave/delta) on step 460000
3 0.999944 4.24894e-06
4 109.47 0.000426562
---------------- Step 460000 ----- CPU = 1267.5737 (sec) ----------------
TotEng = -3422.0679 KinEng = 632.4866 Temp = 291.4645
PotEng = -4054.5545 E_bond = 1.2285 E_angle = 2.4520
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6340
E_coul = 14631.2351 E_long = -19426.1041 Press = -1284.9562
Volume = 11022.3015
SHAKE stats (type/ave/delta) on step 461000
3 1.00007 1.08028e-05
4 109.47 0.00082717
---------------- Step 461000 ----- CPU = 1270.2710 (sec) ----------------
TotEng = -3382.9200 KinEng = 648.9712 Temp = 299.0610
PotEng = -4031.8912 E_bond = 2.1619 E_angle = 1.8508
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 847.3031
E_coul = 14544.3727 E_long = -19427.5797 Press = 1802.6984
Volume = 10791.6797
SHAKE stats (type/ave/delta) on step 462000
3 1.00008 6.03236e-06
4 109.47 0.000496801
---------------- Step 462000 ----- CPU = 1272.9435 (sec) ----------------
TotEng = -3404.1814 KinEng = 643.3062 Temp = 296.4504
PotEng = -4047.4876 E_bond = 3.2119 E_angle = 1.7750
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0483
E_coul = 14622.8906 E_long = -19426.4134 Press = 47.2144
Volume = 10789.7167
SHAKE stats (type/ave/delta) on step 463000
3 0.99992 6.68542e-06
4 109.47 0.000509178
---------------- Step 463000 ----- CPU = 1275.7103 (sec) ----------------
TotEng = -3334.2336 KinEng = 674.2871 Temp = 310.7271
PotEng = -4008.5207 E_bond = 3.5396 E_angle = 4.6459
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9109
E_coul = 14679.9061 E_long = -19428.5233 Press = 411.5182
Volume = 10650.4483
SHAKE stats (type/ave/delta) on step 464000
3 1.00008 4.0605e-06
4 109.47 0.000419903
---------------- Step 464000 ----- CPU = 1278.4842 (sec) ----------------
TotEng = -3405.4414 KinEng = 654.9062 Temp = 301.7960
PotEng = -4060.3476 E_bond = 3.3787 E_angle = 1.6098
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.0860
E_coul = 14570.4410 E_long = -19425.8632 Press = 40.4287
Volume = 10842.6872
SHAKE stats (type/ave/delta) on step 465000
3 1.00009 4.06695e-06
4 109.47 0.000363508
---------------- Step 465000 ----- CPU = 1281.3350 (sec) ----------------
TotEng = -3347.4485 KinEng = 674.2574 Temp = 310.7134
PotEng = -4021.7059 E_bond = 2.8228 E_angle = 5.2455
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.6893
E_coul = 14635.9539 E_long = -19426.4173 Press = -21.3445
Volume = 11022.0711
SHAKE stats (type/ave/delta) on step 466000
3 0.999922 1.08534e-05
4 109.47 0.000973462
---------------- Step 466000 ----- CPU = 1283.9790 (sec) ----------------
TotEng = -3358.7933 KinEng = 642.8651 Temp = 296.2471
PotEng = -4001.6584 E_bond = 3.8598 E_angle = 3.1664
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5190
E_coul = 14662.4218 E_long = -19427.6254 Press = 178.6400
Volume = 11265.3417
SHAKE stats (type/ave/delta) on step 467000
3 1.00005 4.37492e-06
4 109.47 0.000368255
---------------- Step 467000 ----- CPU = 1286.6802 (sec) ----------------
TotEng = -3354.1956 KinEng = 659.4422 Temp = 303.8862
PotEng = -4013.6378 E_bond = 1.3183 E_angle = 1.9665
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.8780
E_coul = 14590.7063 E_long = -19424.5069 Press = 1244.5633
Volume = 10899.4936
SHAKE stats (type/ave/delta) on step 468000
3 1.00002 1.28395e-05
4 109.47 0.00122192
---------------- Step 468000 ----- CPU = 1289.4574 (sec) ----------------
TotEng = -3388.3497 KinEng = 613.8577 Temp = 282.8799
PotEng = -4002.2074 E_bond = 3.4614 E_angle = 3.7185
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2727
E_coul = 14662.1224 E_long = -19425.7824 Press = -136.0926
Volume = 10766.3137
SHAKE stats (type/ave/delta) on step 469000
3 1.00003 3.52397e-06
4 109.47 0.000373793
---------------- Step 469000 ----- CPU = 1292.2016 (sec) ----------------
TotEng = -3383.3008 KinEng = 661.8618 Temp = 305.0013
PotEng = -4045.1626 E_bond = 2.5448 E_angle = 2.7559
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.7299
E_coul = 14654.5739 E_long = -19426.7671 Press = -455.5290
Volume = 10670.5883
SHAKE stats (type/ave/delta) on step 470000
3 1.00011 5.23445e-06
4 109.47 0.000412208
---------------- Step 470000 ----- CPU = 1295.0332 (sec) ----------------
TotEng = -3381.9191 KinEng = 658.2031 Temp = 303.3153
PotEng = -4040.1222 E_bond = 2.3873 E_angle = 6.3052
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.8489
E_coul = 14597.5052 E_long = -19429.1688 Press = 656.1713
Volume = 10893.9306
SHAKE stats (type/ave/delta) on step 471000
3 1.00002 4.71115e-06
4 109.47 0.000414967
---------------- Step 471000 ----- CPU = 1298.0313 (sec) ----------------
TotEng = -3414.1194 KinEng = 644.1703 Temp = 296.8486
PotEng = -4058.2898 E_bond = 0.9361 E_angle = 5.3974
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7782
E_coul = 14624.7424 E_long = -19425.1439 Press = -628.1363
Volume = 10755.9907
SHAKE stats (type/ave/delta) on step 472000
3 0.999929 8.05713e-06
4 109.47 0.000702989
---------------- Step 472000 ----- CPU = 1300.9916 (sec) ----------------
TotEng = -3418.5159 KinEng = 674.0378 Temp = 310.6123
PotEng = -4092.5538 E_bond = 1.8667 E_angle = 3.5698
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4768
E_coul = 14556.2352 E_long = -19426.7022 Press = -273.4578
Volume = 10714.5083
SHAKE stats (type/ave/delta) on step 473000
3 0.999967 5.3483e-06
4 109.47 0.00051492
---------------- Step 473000 ----- CPU = 1303.9230 (sec) ----------------
TotEng = -3333.8152 KinEng = 656.1981 Temp = 302.3913
PotEng = -3990.0133 E_bond = 4.1397 E_angle = 2.7435
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5167
E_coul = 14718.1449 E_long = -19425.5581 Press = -319.3595
Volume = 10752.1794
SHAKE stats (type/ave/delta) on step 474000
3 1.00004 6.8268e-06
4 109.47 0.0007875
---------------- Step 474000 ----- CPU = 1307.0155 (sec) ----------------
TotEng = -3375.7834 KinEng = 660.0651 Temp = 304.1733
PotEng = -4035.8485 E_bond = 2.4699 E_angle = 2.4410
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9279
E_coul = 14640.5664 E_long = -19427.2538 Press = -473.0483
Volume = 10966.3438
SHAKE stats (type/ave/delta) on step 475000
3 0.999965 3.79439e-06
4 109.47 0.000375007
---------------- Step 475000 ----- CPU = 1309.7438 (sec) ----------------
TotEng = -3380.2553 KinEng = 655.1617 Temp = 301.9137
PotEng = -4035.4171 E_bond = 2.7430 E_angle = 1.7180
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.9481
E_coul = 14634.6581 E_long = -19424.4843 Press = -597.6338
Volume = 10818.7465
SHAKE stats (type/ave/delta) on step 476000
3 1.00006 3.44422e-06
4 109.47 0.000362425
---------------- Step 476000 ----- CPU = 1312.5414 (sec) ----------------
TotEng = -3399.8718 KinEng = 653.2382 Temp = 301.0273
PotEng = -4053.1100 E_bond = 1.6429 E_angle = 4.0696
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2295
E_coul = 14627.5069 E_long = -19427.5588 Press = -779.4511
Volume = 10968.8394
SHAKE stats (type/ave/delta) on step 477000
3 1.00001 6.09557e-06
4 109.47 0.000601217
---------------- Step 477000 ----- CPU = 1315.3887 (sec) ----------------
TotEng = -3341.0303 KinEng = 637.2434 Temp = 293.6565
PotEng = -3978.2737 E_bond = 1.5134 E_angle = 2.6090
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0737
E_coul = 14670.0462 E_long = -19425.5161 Press = 1061.5611
Volume = 10855.3593
SHAKE stats (type/ave/delta) on step 478000
3 0.999892 1.141e-05
4 109.47 0.000671791
---------------- Step 478000 ----- CPU = 1318.1490 (sec) ----------------
TotEng = -3464.4657 KinEng = 611.8064 Temp = 281.9346
PotEng = -4076.2721 E_bond = 2.4393 E_angle = 2.4411
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8967
E_coul = 14626.4735 E_long = -19429.5226 Press = -1473.9667
Volume = 10916.0514
SHAKE stats (type/ave/delta) on step 479000
3 1.00003 7.37422e-06
4 109.47 0.000710607
---------------- Step 479000 ----- CPU = 1320.9095 (sec) ----------------
TotEng = -3449.9834 KinEng = 639.5945 Temp = 294.7400
PotEng = -4089.5779 E_bond = 1.2513 E_angle = 4.2478
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.0287
E_coul = 14543.1981 E_long = -19427.3038 Press = 746.6699
Volume = 10469.6872
SHAKE stats (type/ave/delta) on step 480000
3 0.999936 6.63997e-06
4 109.47 0.000554753
---------------- Step 480000 ----- CPU = 1323.7636 (sec) ----------------
TotEng = -3380.6833 KinEng = 669.4842 Temp = 308.5138
PotEng = -4050.1675 E_bond = 1.1884 E_angle = 3.1318
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5505
E_coul = 14624.8351 E_long = -19424.8733 Press = 77.2569
Volume = 10605.6330
SHAKE stats (type/ave/delta) on step 481000
3 0.999936 5.50653e-06
4 109.47 0.000522727
---------------- Step 481000 ----- CPU = 1326.7801 (sec) ----------------
TotEng = -3416.0873 KinEng = 633.9288 Temp = 292.1291
PotEng = -4050.0161 E_bond = 1.1769 E_angle = 3.5331
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1901
E_coul = 14626.4983 E_long = -19423.4145 Press = -865.4825
Volume = 10935.4028
SHAKE stats (type/ave/delta) on step 482000
3 0.999936 4.16667e-06
4 109.47 0.000378176
---------------- Step 482000 ----- CPU = 1329.8222 (sec) ----------------
TotEng = -3321.3969 KinEng = 683.7797 Temp = 315.1016
PotEng = -4005.1767 E_bond = 2.6623 E_angle = 3.0801
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0642
E_coul = 14649.7080 E_long = -19425.6913 Press = 554.1662
Volume = 10759.0355
SHAKE stats (type/ave/delta) on step 483000
3 1.00007 6.62841e-06
4 109.47 0.000809212
---------------- Step 483000 ----- CPU = 1332.5332 (sec) ----------------
TotEng = -3373.8251 KinEng = 657.7321 Temp = 303.0982
PotEng = -4031.5572 E_bond = 1.3813 E_angle = 2.9111
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5679
E_coul = 14645.0470 E_long = -19426.4644 Press = -241.7538
Volume = 10650.3139
SHAKE stats (type/ave/delta) on step 484000
3 0.999951 9.54319e-06
4 109.47 0.000714038
---------------- Step 484000 ----- CPU = 1335.2157 (sec) ----------------
TotEng = -3341.4026 KinEng = 659.6163 Temp = 303.9665
PotEng = -4001.0189 E_bond = 1.9687 E_angle = 2.3398
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8628
E_coul = 14645.8861 E_long = -19425.0763 Press = 736.5356
Volume = 11023.0913
SHAKE stats (type/ave/delta) on step 485000
3 0.999973 4.89471e-06
4 109.47 0.000385405
---------------- Step 485000 ----- CPU = 1337.8627 (sec) ----------------
TotEng = -3414.4550 KinEng = 656.3872 Temp = 302.4784
PotEng = -4070.8422 E_bond = 1.8112 E_angle = 3.0913
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.2533
E_coul = 14561.7165 E_long = -19425.7145 Press = 401.8766
Volume = 10849.2406
SHAKE stats (type/ave/delta) on step 486000
3 1.00012 3.8191e-06
4 109.47 0.000391121
---------------- Step 486000 ----- CPU = 1340.6536 (sec) ----------------
TotEng = -3340.6923 KinEng = 694.1162 Temp = 319.8648
PotEng = -4034.8085 E_bond = 2.4807 E_angle = 3.2218
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3733
E_coul = 14649.1787 E_long = -19425.0630 Press = -885.2432
Volume = 11024.0738
SHAKE stats (type/ave/delta) on step 487000
3 0.999944 5.55259e-06
4 109.47 0.00053257
---------------- Step 487000 ----- CPU = 1343.5674 (sec) ----------------
TotEng = -3430.0600 KinEng = 630.1222 Temp = 290.3749
PotEng = -4060.1822 E_bond = 1.4462 E_angle = 2.4196
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5180
E_coul = 14620.9760 E_long = -19427.5420 Press = -391.2759
Volume = 10904.8031
SHAKE stats (type/ave/delta) on step 488000
3 0.999937 1.0558e-05
4 109.47 0.00103529
---------------- Step 488000 ----- CPU = 1346.6931 (sec) ----------------
TotEng = -3391.7416 KinEng = 634.3437 Temp = 292.3203
PotEng = -4026.0853 E_bond = 1.0806 E_angle = 6.7043
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3740
E_coul = 14682.8222 E_long = -19426.0663 Press = -830.9454
Volume = 10773.4083
SHAKE stats (type/ave/delta) on step 489000
3 0.999939 5.50083e-06
4 109.47 0.000498424
---------------- Step 489000 ----- CPU = 1349.6988 (sec) ----------------
TotEng = -3346.7599 KinEng = 654.7382 Temp = 301.7185
PotEng = -4001.4981 E_bond = 1.4275 E_angle = 2.1142
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9916
E_coul = 14702.4651 E_long = -19427.4965 Press = -478.1382
Volume = 11003.6356
SHAKE stats (type/ave/delta) on step 490000
3 1.00008 9.51893e-06
4 109.47 0.000776756
---------------- Step 490000 ----- CPU = 1352.7924 (sec) ----------------
TotEng = -3397.6531 KinEng = 653.4722 Temp = 301.1352
PotEng = -4051.1253 E_bond = 2.1535 E_angle = 2.8792
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5774
E_coul = 14640.9367 E_long = -19428.6720 Press = -1159.7899
Volume = 10972.8281
SHAKE stats (type/ave/delta) on step 491000
3 1.00008 4.67908e-06
4 109.47 0.000342482
---------------- Step 491000 ----- CPU = 1355.8057 (sec) ----------------
TotEng = -3370.7433 KinEng = 621.4479 Temp = 286.3776
PotEng = -3992.1912 E_bond = 0.7180 E_angle = 2.5447
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.0806
E_coul = 14733.4924 E_long = -19428.0269 Press = -850.6734
Volume = 10917.7261
SHAKE stats (type/ave/delta) on step 492000
3 0.999936 9.55514e-06
4 109.47 0.000911495
---------------- Step 492000 ----- CPU = 1358.5877 (sec) ----------------
TotEng = -3431.5787 KinEng = 615.8479 Temp = 283.7970
PotEng = -4047.4267 E_bond = 2.8349 E_angle = 2.8845
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.9735
E_coul = 14659.0263 E_long = -19426.1459 Press = -1173.9785
Volume = 11037.2253
SHAKE stats (type/ave/delta) on step 493000
3 1.00001 8.76522e-06
4 109.47 0.000917582
---------------- Step 493000 ----- CPU = 1361.4447 (sec) ----------------
TotEng = -3393.8664 KinEng = 642.2789 Temp = 295.9770
PotEng = -4036.1453 E_bond = 0.5420 E_angle = 3.0515
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.0273
E_coul = 14592.0774 E_long = -19427.8434 Press = 679.5246
Volume = 10840.6682
SHAKE stats (type/ave/delta) on step 494000
3 0.999951 6.30514e-06
4 109.47 0.000489882
---------------- Step 494000 ----- CPU = 1364.1329 (sec) ----------------
TotEng = -3380.9191 KinEng = 627.2962 Temp = 289.0726
PotEng = -4008.2153 E_bond = 1.9499 E_angle = 2.4317
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6228
E_coul = 14679.4617 E_long = -19428.6815 Press = -268.2728
Volume = 10669.2914
SHAKE stats (type/ave/delta) on step 495000
3 1.00014 1.09278e-05
4 109.47 0.00129718
---------------- Step 495000 ----- CPU = 1366.8057 (sec) ----------------
TotEng = -3393.8961 KinEng = 645.5614 Temp = 297.4897
PotEng = -4039.4575 E_bond = 1.3809 E_angle = 2.6414
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.4329
E_coul = 14666.7236 E_long = -19426.6363 Press = -757.6461
Volume = 10904.9447
SHAKE stats (type/ave/delta) on step 496000
3 1.00002 1.00812e-05
4 109.47 0.00115013
---------------- Step 496000 ----- CPU = 1369.4133 (sec) ----------------
TotEng = -3335.6187 KinEng = 638.2072 Temp = 294.1007
PotEng = -3973.8259 E_bond = 1.0784 E_angle = 1.9941
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1304
E_coul = 14693.6561 E_long = -19425.6848 Press = 480.1427
Volume = 10906.8945
SHAKE stats (type/ave/delta) on step 497000
3 0.999873 4.10908e-06
4 109.47 0.000388966
---------------- Step 497000 ----- CPU = 1372.1977 (sec) ----------------
TotEng = -3428.7071 KinEng = 601.5979 Temp = 277.2303
PotEng = -4030.3050 E_bond = 2.1965 E_angle = 1.7402
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8552
E_coul = 14655.0790 E_long = -19424.1759 Press = -458.5693
Volume = 10892.2646
SHAKE stats (type/ave/delta) on step 498000
3 1.00002 7.2456e-06
4 109.47 0.000704133
---------------- Step 498000 ----- CPU = 1375.0195 (sec) ----------------
TotEng = -3349.6756 KinEng = 655.0028 Temp = 301.8405
PotEng = -4004.6784 E_bond = 2.8323 E_angle = 1.7738
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0615
E_coul = 14674.8374 E_long = -19427.1835 Press = -360.0409
Volume = 10871.1798
SHAKE stats (type/ave/delta) on step 499000
3 1.00005 4.78297e-06
4 109.47 0.000463592
---------------- Step 499000 ----- CPU = 1377.7161 (sec) ----------------
TotEng = -3340.2474 KinEng = 683.2968 Temp = 314.8790
PotEng = -4023.5442 E_bond = 2.1997 E_angle = 1.8226
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0287
E_coul = 14671.9803 E_long = -19425.5755 Press = -62.9603
Volume = 10784.4929
SHAKE stats (type/ave/delta) on step 500000
3 1.00008 7.58475e-06
4 109.47 0.000562023
---------------- Step 500000 ----- CPU = 1380.2352 (sec) ----------------
TotEng = -3450.0556 KinEng = 609.8802 Temp = 281.0469
PotEng = -4059.9359 E_bond = 2.4813 E_angle = 2.1930
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8792
E_coul = 14600.7492 E_long = -19425.2385 Press = -396.3974
Volume = 10843.3823
Loop time of 1380.24 on 8 procs for 500000 steps with 1089 atoms
Pair time (%) = 694.544 (50.3207)
Bond time (%) = 0.530213 (0.0384147)
Kspce time (%) = 265.482 (19.2346)
Neigh time (%) = 98.2834 (7.12077)
Comm time (%) = 141.297 (10.2372)
Outpt time (%) = 0.229498 (0.0166274)
Other time (%) = 179.869 (13.0318)
FFT time (% of Kspce) = 32.1568 (12.1126)
FFT Gflps 3d (1d only) = 4.00593 51.2036
Nlocal: 136.125 ave 149 max 129 min
Histogram: 2 1 1 1 1 0 0 1 0 1
Nghost: 4189 ave 4219 max 4156 min
Histogram: 1 1 0 1 1 1 0 1 0 2
Neighs: 49419.4 ave 55190 max 43375 min
Histogram: 1 1 0 0 2 2 0 0 1 1
Total # of neighbors = 395355
Ave neighs/atom = 363.044
Ave special neighs/atom = 2.04959
Neighbor list builds = 41310
Dangerous builds = 6728
# write_restart restart.*.lmp
write_data data.*.lmp
PPPM initialization ...
G vector (1/distance) = 0.267823
grid = 12 12 12
stencil order = 5
estimated absolute RMS force accuracy = 0.0257643
estimated relative force accuracy = 7.75885e-05
using double precision FFTs
3d grid and FFT values/proc = 2197 288
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