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lammps/examples/USER/fep/CC-CO/fep10/log.lammps

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LAMMPS (12 Apr 2014)
# created by fftool
units real
boundary p p p
atom_style full
bond_style harmonic
angle_style harmonic
dihedral_style opls
special_bonds lj/coul 0.0 0.0 0.5
read_data data.1.lmp
orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
1 by 2 by 3 MPI processor grid
reading atoms ...
1090 atoms
scanning bonds ...
1 = max bonds/atom
scanning angles ...
10 = max angles/atom
scanning dihedrals ...
12 = max dihedrals/atom
reading bonds ...
729 bonds
reading angles ...
377 angles
reading dihedrals ...
16 dihedrals
5 = max # of 1-2 neighbors
4 = max # of 1-3 neighbors
8 = max # of 1-4 neighbors
9 = max # of special neighbors
# read_restart restart.*.lmp
# reset_timestep 0
pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
pair_modify tail no
kspace_style pppm 1.0e-4
pair_coeff 1 1 none # CO-C CO-C
pair_coeff 1 2 none # CO-C CD-
pair_coeff 1 3 none # CO-C HD-
pair_coeff 1 4 none # CO-C H1-H
pair_coeff 1 5 none # CO-C OH-D
pair_coeff 1 6 none # CO-C HO-D
pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # CO-C Hw
pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # CO-C Ow
pair_coeff 2 2 none # CD- CD-
pair_coeff 2 3 none # CD- HD-
pair_coeff 2 4 none # CD- H1-H
pair_coeff 2 5 none # CD- OH-D
pair_coeff 2 6 none # CD- HO-D
pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # CD- Hw
pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 0.0 # CD- Ow
pair_coeff 3 3 none # HD- HD-
pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 0.0 # HD- H1-H
pair_coeff 3 5 none # HD- OH-D
pair_coeff 3 6 none # HD- HO-D
pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HD- Hw
pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 0.0 # HD- Ow
pair_coeff 4 4 none # H1-H H1-H
pair_coeff 4 5 none # H1-H OH-D
pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H1-H HO-D
pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H1-H Hw
pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H1-H Ow
pair_coeff 5 5 none # OH-D OH-D
pair_coeff 5 6 none # OH-D HO-D
pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # OH-D Hw
pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 1.0 # OH-D Ow
pair_coeff 6 6 none # HO-D HO-D
pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # HO-D Hw
pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 1.0 # HO-D Ow
pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow
pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow
variable nsteps equal 2500000
variable nprint equal ${nsteps}/500
variable nprint equal 2500000/500
variable ndump equal ${nsteps}/100
variable ndump equal 2500000/100
# variable nrestart equal ${nsteps}/10
variable temp equal 300.0
variable press equal 1.0
neighbor 2.0 bin
timestep 2.0
velocity all create ${temp} 12345
velocity all create 300 12345
thermo_style multi
thermo ${nprint}
thermo 5000
fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
fix fSHAKE all shake 0.0001 20 5000 b 2 4 5 a 6
1 = # of size 2 clusters
0 = # of size 3 clusters
2 = # of size 4 clusters
360 = # of frozen angles
fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500
fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500
fix fNPT all npt temp 300 300 100 iso 1 ${press} 500
fix fNPT all npt temp 300 300 100 iso 1 1 500
run 250000
PPPM initialization ...
G vector (1/distance) = 0.270213
grid = 15 15 15
stencil order = 5
estimated absolute RMS force accuracy = 0.0169285
estimated relative force accuracy = 5.09797e-05
using double precision FFTs
3d grid and FFT values/proc = 3696 675
SHAKE stats (type/ave/delta) on step 0
2 1.09 4.99625e-06
4 0.945001 0
5 1 1.58341e-05
6 109.47 0.0012593
Memory usage per processor = 8.7571 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = 707.2365 KinEng = 973.8306 Temp = 449.5872
PotEng = -266.5942 E_bond = 0.0000 E_angle = 0.3094
E_dihed = 0.0001 E_impro = 0.0000 E_vdwl = -192.3381
E_coul = 19401.7505 E_long = -19476.3160 Press = 2836.9382
Volume = 19438.0383
SHAKE stats (type/ave/delta) on step 5000
2 1.09004 1.14114e-07
4 0.945034 0
5 1.00004 4.56853e-06
6 109.47 0.000374186
---------------- Step 5000 ----- CPU = 16.8515 (sec) ----------------
TotEng = -3370.5433 KinEng = 681.7651 Temp = 314.7496
PotEng = -4052.3083 E_bond = 0.0580 E_angle = 1.9392
E_dihed = 0.9375 E_impro = 0.0000 E_vdwl = 774.2160
E_coul = 14848.6798 E_long = -19678.1389 Press = 238.7204
Volume = 10912.0286
SHAKE stats (type/ave/delta) on step 10000
2 1.09001 1.37824e-06
4 0.945008 0
5 1.00001 5.50137e-06
6 109.47 0.000541084
---------------- Step 10000 ----- CPU = 34.6062 (sec) ----------------
TotEng = -3353.6198 KinEng = 665.2337 Temp = 307.1176
PotEng = -4018.8535 E_bond = 0.7572 E_angle = 2.1829
E_dihed = 2.4095 E_impro = 0.0000 E_vdwl = 795.8629
E_coul = 14859.5486 E_long = -19679.6146 Press = 877.3928
Volume = 10808.1035
SHAKE stats (type/ave/delta) on step 15000
2 1.09004 2.04066e-06
4 0.945034 0
5 1.00004 7.55143e-06
6 109.47 0.00056449
---------------- Step 15000 ----- CPU = 51.9905 (sec) ----------------
TotEng = -3370.0796 KinEng = 658.0987 Temp = 303.8236
PotEng = -4028.1784 E_bond = 0.3944 E_angle = 1.5020
E_dihed = 0.2649 E_impro = 0.0000 E_vdwl = 766.9618
E_coul = 14881.9880 E_long = -19679.2895 Press = 167.1445
Volume = 10924.5987
SHAKE stats (type/ave/delta) on step 20000
2 1.08997 1.17664e-07
4 0.944976 0
5 0.999976 4.90604e-06
6 109.47 0.000396653
---------------- Step 20000 ----- CPU = 69.3807 (sec) ----------------
TotEng = -3401.0695 KinEng = 623.3932 Temp = 287.8011
PotEng = -4024.4627 E_bond = 0.2185 E_angle = 3.5054
E_dihed = 0.0830 E_impro = 0.0000 E_vdwl = 748.2341
E_coul = 14902.0667 E_long = -19678.5704 Press = -524.4047
Volume = 11134.1884
SHAKE stats (type/ave/delta) on step 25000
2 1.09007 3.25829e-07
4 0.945061 0
5 1.00007 5.56446e-06
6 109.47 0.000403311
---------------- Step 25000 ----- CPU = 86.8406 (sec) ----------------
TotEng = -3330.5598 KinEng = 657.7085 Temp = 303.6434
PotEng = -3988.2683 E_bond = 0.1684 E_angle = 1.5001
E_dihed = 0.7703 E_impro = 0.0000 E_vdwl = 758.2467
E_coul = 14930.0586 E_long = -19679.0123 Press = 235.5551
Volume = 10909.6977
SHAKE stats (type/ave/delta) on step 30000
2 1.09005 5.07508e-07
4 0.945047 0
5 1.00005 6.3311e-06
6 109.47 0.000580825
---------------- Step 30000 ----- CPU = 104.0944 (sec) ----------------
TotEng = -3361.2586 KinEng = 685.7544 Temp = 316.5913
PotEng = -4047.0129 E_bond = 1.1723 E_angle = 2.7444
E_dihed = 0.9695 E_impro = 0.0000 E_vdwl = 722.3287
E_coul = 14903.8865 E_long = -19678.1144 Press = -771.0808
Volume = 10977.6640
SHAKE stats (type/ave/delta) on step 35000
2 1.08995 3.077e-06
4 0.944951 0
5 0.99995 1.92791e-05
6 109.47 0.00167988
---------------- Step 35000 ----- CPU = 121.5208 (sec) ----------------
TotEng = -3405.6938 KinEng = 676.9836 Temp = 312.5421
PotEng = -4082.6774 E_bond = 0.3970 E_angle = 3.6982
E_dihed = 0.1596 E_impro = 0.0000 E_vdwl = 770.8501
E_coul = 14818.3915 E_long = -19676.1738 Press = -565.7203
Volume = 11128.4329
SHAKE stats (type/ave/delta) on step 40000
2 1.09005 1.69232e-07
4 0.945045 0
5 1.00005 4.55912e-06
6 109.47 0.000448454
---------------- Step 40000 ----- CPU = 138.8818 (sec) ----------------
TotEng = -3436.3604 KinEng = 642.0759 Temp = 296.4263
PotEng = -4078.4362 E_bond = 0.0920 E_angle = 2.5422
E_dihed = 0.2410 E_impro = 0.0000 E_vdwl = 810.5892
E_coul = 14786.3204 E_long = -19678.2211 Press = 529.1474
Volume = 10888.8417
SHAKE stats (type/ave/delta) on step 45000
2 1.08987 3.62556e-06
4 0.944885 0
5 0.999879 1.17496e-05
6 109.47 0.0014101
---------------- Step 45000 ----- CPU = 156.6054 (sec) ----------------
TotEng = -3416.3816 KinEng = 635.7347 Temp = 293.4988
PotEng = -4052.1163 E_bond = 0.2405 E_angle = 3.9894
E_dihed = 0.7364 E_impro = 0.0000 E_vdwl = 849.6695
E_coul = 14771.5891 E_long = -19678.3412 Press = 1457.7171
Volume = 10940.4680
SHAKE stats (type/ave/delta) on step 50000
2 1.08993 1.62991e-06
4 0.944937 0
5 0.999934 7.55404e-06
6 109.47 0.000657302
---------------- Step 50000 ----- CPU = 174.1967 (sec) ----------------
TotEng = -3380.3963 KinEng = 659.9989 Temp = 304.7009
PotEng = -4040.3952 E_bond = 0.4936 E_angle = 5.7515
E_dihed = 0.1752 E_impro = 0.0000 E_vdwl = 780.9137
E_coul = 14850.8056 E_long = -19678.5349 Press = 402.7908
Volume = 10892.6818
SHAKE stats (type/ave/delta) on step 55000
2 1.09001 4.71298e-07
4 0.945008 0
5 1.00001 5.18491e-06
6 109.47 0.000575356
---------------- Step 55000 ----- CPU = 191.9257 (sec) ----------------
TotEng = -3326.1940 KinEng = 672.5077 Temp = 310.4758
PotEng = -3998.7017 E_bond = 0.5501 E_angle = 4.3579
E_dihed = 0.3021 E_impro = 0.0000 E_vdwl = 771.9676
E_coul = 14903.2938 E_long = -19679.1731 Press = 516.9554
Volume = 10822.4659
SHAKE stats (type/ave/delta) on step 60000
2 1.08988 6.17482e-07
4 0.944901 0
5 0.999894 4.42888e-06
6 109.47 0.000491596
---------------- Step 60000 ----- CPU = 209.2826 (sec) ----------------
TotEng = -3353.1872 KinEng = 691.6196 Temp = 319.2991
PotEng = -4044.8068 E_bond = 0.3393 E_angle = 2.3943
E_dihed = 0.0470 E_impro = 0.0000 E_vdwl = 751.1859
E_coul = 14879.9458 E_long = -19678.7192 Press = -512.3628
Volume = 11040.3273
SHAKE stats (type/ave/delta) on step 65000
2 1.09016 1.11793e-06
4 0.945139 0
5 1.00015 4.97862e-06
6 109.47 0.000419115
---------------- Step 65000 ----- CPU = 226.6712 (sec) ----------------
TotEng = -3332.8908 KinEng = 661.0783 Temp = 305.1992
PotEng = -3993.9691 E_bond = 0.7158 E_angle = 4.0135
E_dihed = 2.1156 E_impro = 0.0000 E_vdwl = 742.7205
E_coul = 14935.2639 E_long = -19678.7983 Press = 108.9533
Volume = 10914.8178
SHAKE stats (type/ave/delta) on step 70000
2 1.09002 1.74316e-06
4 0.945019 0
5 1.00002 6.9477e-06
6 109.47 0.00065268
---------------- Step 70000 ----- CPU = 244.2525 (sec) ----------------
TotEng = -3392.9056 KinEng = 639.1123 Temp = 295.0582
PotEng = -4032.0179 E_bond = 1.0680 E_angle = 3.8199
E_dihed = 0.6039 E_impro = 0.0000 E_vdwl = 742.3744
E_coul = 14899.8491 E_long = -19679.7331 Press = -537.0674
Volume = 10970.0037
SHAKE stats (type/ave/delta) on step 75000
2 1.08997 1.45274e-06
4 0.944974 0
5 0.999973 6.99604e-06
6 109.47 0.000769632
---------------- Step 75000 ----- CPU = 262.0329 (sec) ----------------
TotEng = -3410.2013 KinEng = 647.9139 Temp = 299.1216
PotEng = -4058.1152 E_bond = 0.4350 E_angle = 5.3221
E_dihed = 0.5104 E_impro = 0.0000 E_vdwl = 737.2997
E_coul = 14878.4904 E_long = -19680.1728 Press = -914.2473
Volume = 10870.3732
SHAKE stats (type/ave/delta) on step 80000
2 1.09023 9.66104e-07
4 0.945201 0
5 1.00021 4.42375e-06
6 109.47 0.000500809
---------------- Step 80000 ----- CPU = 280.1114 (sec) ----------------
TotEng = -3346.0921 KinEng = 640.5121 Temp = 295.7044
PotEng = -3986.6043 E_bond = 0.1080 E_angle = 3.9074
E_dihed = 0.0696 E_impro = 0.0000 E_vdwl = 792.1240
E_coul = 14896.8474 E_long = -19679.6607 Press = 580.8765
Volume = 11142.0237
SHAKE stats (type/ave/delta) on step 85000
2 1.09001 1.50957e-06
4 0.94501 0
5 1.00001 7.61529e-06
6 109.47 0.000574453
---------------- Step 85000 ----- CPU = 297.8024 (sec) ----------------
TotEng = -3369.6487 KinEng = 653.3392 Temp = 301.6263
PotEng = -4022.9878 E_bond = 0.0231 E_angle = 3.9558
E_dihed = 0.6488 E_impro = 0.0000 E_vdwl = 793.7442
E_coul = 14859.8728 E_long = -19681.2325 Press = 265.3427
Volume = 11073.3519
SHAKE stats (type/ave/delta) on step 90000
2 1.08993 1.1874e-06
4 0.944938 0
5 0.999935 9.454e-06
6 109.47 0.00108997
---------------- Step 90000 ----- CPU = 315.5272 (sec) ----------------
TotEng = -3387.0203 KinEng = 643.0867 Temp = 296.8930
PotEng = -4030.1070 E_bond = 0.6538 E_angle = 2.8844
E_dihed = 0.0780 E_impro = 0.0000 E_vdwl = 782.1617
E_coul = 14862.0302 E_long = -19677.9150 Press = 394.3187
Volume = 10851.2465
SHAKE stats (type/ave/delta) on step 95000
2 1.09019 3.65275e-06
4 0.945162 0
5 1.00017 1.24164e-05
6 109.47 0.00108946
---------------- Step 95000 ----- CPU = 333.3890 (sec) ----------------
TotEng = -3405.3808 KinEng = 621.7656 Temp = 287.0497
PotEng = -4027.1463 E_bond = 0.7041 E_angle = 4.0469
E_dihed = 1.0214 E_impro = 0.0000 E_vdwl = 699.5093
E_coul = 14945.7400 E_long = -19678.1680 Press = -1640.3518
Volume = 11098.4795
SHAKE stats (type/ave/delta) on step 100000
2 1.09002 2.87564e-06
4 0.945019 0
5 1.00002 1.06407e-05
6 109.47 0.000741985
---------------- Step 100000 ----- CPU = 351.5885 (sec) ----------------
TotEng = -3317.6701 KinEng = 662.3375 Temp = 305.7805
PotEng = -3980.0076 E_bond = 0.3498 E_angle = 5.3440
E_dihed = 1.3028 E_impro = 0.0000 E_vdwl = 771.6363
E_coul = 14919.0201 E_long = -19677.6607 Press = 204.1576
Volume = 11213.7083
SHAKE stats (type/ave/delta) on step 105000
2 1.08988 6.8305e-07
4 0.944898 0
5 0.999893 3.89379e-06
6 109.47 0.000430874
---------------- Step 105000 ----- CPU = 369.7925 (sec) ----------------
TotEng = -3400.9329 KinEng = 679.2503 Temp = 313.5886
PotEng = -4080.1832 E_bond = 0.0554 E_angle = 2.9049
E_dihed = 0.6487 E_impro = 0.0000 E_vdwl = 753.6910
E_coul = 14842.7393 E_long = -19680.2224 Press = -424.5376
Volume = 10823.8496
SHAKE stats (type/ave/delta) on step 110000
2 1.08991 6.42315e-07
4 0.944923 0
5 0.99992 5.1481e-06
6 109.47 0.000387394
---------------- Step 110000 ----- CPU = 387.5451 (sec) ----------------
TotEng = -3415.5543 KinEng = 659.2765 Temp = 304.3674
PotEng = -4074.8308 E_bond = 0.3955 E_angle = 4.4507
E_dihed = 1.0002 E_impro = 0.0000 E_vdwl = 793.0155
E_coul = 14805.8938 E_long = -19679.5865 Press = 522.8773
Volume = 10733.2968
SHAKE stats (type/ave/delta) on step 115000
2 1.08994 1.62461e-06
4 0.944949 0
5 0.999948 3.99798e-06
6 109.47 0.000382443
---------------- Step 115000 ----- CPU = 405.2746 (sec) ----------------
TotEng = -3365.4275 KinEng = 659.1566 Temp = 304.3120
PotEng = -4024.5841 E_bond = 0.8271 E_angle = 5.1121
E_dihed = 0.2809 E_impro = 0.0000 E_vdwl = 724.2248
E_coul = 14925.4846 E_long = -19680.5137 Press = -230.9639
Volume = 10667.8894
SHAKE stats (type/ave/delta) on step 120000
2 1.0899 2.41089e-06
4 0.94491 0
5 0.999904 6.1217e-06
6 109.47 0.000575643
---------------- Step 120000 ----- CPU = 423.6108 (sec) ----------------
TotEng = -3333.5945 KinEng = 641.7605 Temp = 296.2808
PotEng = -3975.3550 E_bond = 0.3130 E_angle = 3.5134
E_dihed = 0.2318 E_impro = 0.0000 E_vdwl = 768.4836
E_coul = 14931.2606 E_long = -19679.1574 Press = 2.5714
Volume = 11284.7739
SHAKE stats (type/ave/delta) on step 125000
2 1.08994 9.26425e-07
4 0.944952 0
5 0.99995 4.24635e-06
6 109.47 0.000452096
---------------- Step 125000 ----- CPU = 441.4584 (sec) ----------------
TotEng = -3398.8582 KinEng = 649.1728 Temp = 299.7028
PotEng = -4048.0310 E_bond = 0.4903 E_angle = 2.6877
E_dihed = 1.9020 E_impro = 0.0000 E_vdwl = 783.9751
E_coul = 14842.0943 E_long = -19679.1804 Press = 124.3555
Volume = 10975.4799
SHAKE stats (type/ave/delta) on step 130000
2 1.09009 1.3303e-06
4 0.94508 0
5 1.00008 7.41383e-06
6 109.47 0.000628994
---------------- Step 130000 ----- CPU = 459.9745 (sec) ----------------
TotEng = -3361.5977 KinEng = 663.2104 Temp = 306.1835
PotEng = -4024.8081 E_bond = 0.0522 E_angle = 1.5357
E_dihed = 0.1103 E_impro = 0.0000 E_vdwl = 767.8264
E_coul = 14887.1415 E_long = -19681.4741 Press = -95.8835
Volume = 11162.2650
SHAKE stats (type/ave/delta) on step 135000
2 1.09004 1.36592e-06
4 0.945032 0
5 1.00004 5.89874e-06
6 109.47 0.000616657
---------------- Step 135000 ----- CPU = 477.8858 (sec) ----------------
TotEng = -3353.7720 KinEng = 701.5467 Temp = 323.8822
PotEng = -4055.3187 E_bond = 0.3483 E_angle = 6.2627
E_dihed = 0.1317 E_impro = 0.0000 E_vdwl = 793.0862
E_coul = 14824.8835 E_long = -19680.0311 Press = 299.8792
Volume = 10889.3448
SHAKE stats (type/ave/delta) on step 140000
2 1.08998 3.57472e-07
4 0.944984 0
5 0.999984 4.62048e-06
6 109.47 0.0004024
---------------- Step 140000 ----- CPU = 495.6970 (sec) ----------------
TotEng = -3376.9494 KinEng = 665.6295 Temp = 307.3003
PotEng = -4042.5789 E_bond = 1.7326 E_angle = 5.6703
E_dihed = 0.3621 E_impro = 0.0000 E_vdwl = 748.2435
E_coul = 14881.0767 E_long = -19679.6641 Press = -894.2090
Volume = 11081.5091
SHAKE stats (type/ave/delta) on step 145000
2 1.09001 1.83552e-07
4 0.945005 0
5 1.00001 4.21105e-06
6 109.47 0.000379035
---------------- Step 145000 ----- CPU = 513.2649 (sec) ----------------
TotEng = -3444.2276 KinEng = 617.4227 Temp = 285.0448
PotEng = -4061.6503 E_bond = 0.1431 E_angle = 4.2950
E_dihed = 2.2080 E_impro = 0.0000 E_vdwl = 737.6653
E_coul = 14872.9891 E_long = -19678.9508 Press = -1116.4856
Volume = 11039.2753
SHAKE stats (type/ave/delta) on step 150000
2 1.08994 1.62933e-06
4 0.944945 0
5 0.999941 5.20956e-06
6 109.47 0.000515707
---------------- Step 150000 ----- CPU = 530.5283 (sec) ----------------
TotEng = -3357.0067 KinEng = 667.0218 Temp = 307.9431
PotEng = -4024.0285 E_bond = 0.7096 E_angle = 2.1300
E_dihed = 0.9500 E_impro = 0.0000 E_vdwl = 774.3203
E_coul = 14875.2029 E_long = -19677.3413 Press = -152.7906
Volume = 11168.3433
SHAKE stats (type/ave/delta) on step 155000
2 1.09 3.46282e-06
4 0.945002 0
5 1 1.19795e-05
6 109.47 0.00111156
---------------- Step 155000 ----- CPU = 547.5846 (sec) ----------------
TotEng = -3412.5057 KinEng = 606.6542 Temp = 280.0733
PotEng = -4019.1599 E_bond = 0.6208 E_angle = 4.7396
E_dihed = 0.1950 E_impro = 0.0000 E_vdwl = 762.0778
E_coul = 14891.9248 E_long = -19678.7179 Press = -206.7397
Volume = 10872.3250
SHAKE stats (type/ave/delta) on step 160000
2 1.09012 3.57265e-06
4 0.945103 0
5 1.00011 9.07035e-06
6 109.47 0.000727621
---------------- Step 160000 ----- CPU = 564.6097 (sec) ----------------
TotEng = -3442.3200 KinEng = 654.7367 Temp = 302.2715
PotEng = -4097.0567 E_bond = 1.1854 E_angle = 6.7271
E_dihed = 0.2155 E_impro = 0.0000 E_vdwl = 813.9756
E_coul = 14760.6780 E_long = -19679.8383 Press = 518.7008
Volume = 10900.1262
SHAKE stats (type/ave/delta) on step 165000
2 1.09014 1.10871e-06
4 0.945119 0
5 1.00013 5.5195e-06
6 109.47 0.000496
---------------- Step 165000 ----- CPU = 581.5044 (sec) ----------------
TotEng = -3447.9083 KinEng = 628.6902 Temp = 290.2466
PotEng = -4076.5984 E_bond = 2.8230 E_angle = 7.7679
E_dihed = 0.6893 E_impro = 0.0000 E_vdwl = 796.0285
E_coul = 14796.4053 E_long = -19680.3125 Press = 474.1089
Volume = 10633.4686
SHAKE stats (type/ave/delta) on step 170000
2 1.09002 7.95576e-06
4 0.94502 0
5 1.00002 9.42363e-06
6 109.47 0.000882401
---------------- Step 170000 ----- CPU = 598.4591 (sec) ----------------
TotEng = -3362.2620 KinEng = 650.8056 Temp = 300.4566
PotEng = -4013.0676 E_bond = 1.1295 E_angle = 6.0918
E_dihed = 0.5802 E_impro = 0.0000 E_vdwl = 790.1608
E_coul = 14865.2425 E_long = -19676.2724 Press = 454.1547
Volume = 11039.6944
SHAKE stats (type/ave/delta) on step 175000
2 1.08991 1.80775e-06
4 0.944922 0
5 0.999915 1.05523e-05
6 109.47 0.000855367
---------------- Step 175000 ----- CPU = 615.4065 (sec) ----------------
TotEng = -3415.5327 KinEng = 617.5998 Temp = 285.1265
PotEng = -4033.1325 E_bond = 0.7719 E_angle = 6.6885
E_dihed = 0.0885 E_impro = 0.0000 E_vdwl = 772.7911
E_coul = 14867.5204 E_long = -19680.9930 Press = 185.2958
Volume = 10873.7788
SHAKE stats (type/ave/delta) on step 180000
2 1.09005 1.02449e-06
4 0.945041 0
5 1.00004 6.72001e-06
6 109.47 0.000532649
---------------- Step 180000 ----- CPU = 631.9396 (sec) ----------------
TotEng = -3405.4634 KinEng = 629.5510 Temp = 290.6440
PotEng = -4035.0144 E_bond = 0.4549 E_angle = 3.8585
E_dihed = 0.0783 E_impro = 0.0000 E_vdwl = 754.8693
E_coul = 14885.4338 E_long = -19679.7091 Press = -45.7710
Volume = 10930.3090
SHAKE stats (type/ave/delta) on step 185000
2 1.08999 1.61792e-07
4 0.944993 0
5 0.999994 3.95247e-06
6 109.47 0.000374766
---------------- Step 185000 ----- CPU = 648.6382 (sec) ----------------
TotEng = -3366.8262 KinEng = 680.7642 Temp = 314.2875
PotEng = -4047.5903 E_bond = 0.0888 E_angle = 3.6315
E_dihed = 0.9745 E_impro = 0.0000 E_vdwl = 725.5970
E_coul = 14899.7246 E_long = -19677.6067 Press = -910.5542
Volume = 11034.6726
SHAKE stats (type/ave/delta) on step 190000
2 1.09002 4.83588e-07
4 0.945017 0
5 1.00002 4.63054e-06
6 109.47 0.000409906
---------------- Step 190000 ----- CPU = 665.6857 (sec) ----------------
TotEng = -3408.8954 KinEng = 647.2054 Temp = 298.7945
PotEng = -4056.1008 E_bond = 0.2091 E_angle = 1.9409
E_dihed = 0.0583 E_impro = 0.0000 E_vdwl = 818.0770
E_coul = 14800.7001 E_long = -19677.0862 Press = 899.6857
Volume = 10882.5782
SHAKE stats (type/ave/delta) on step 195000
2 1.09004 3.30249e-06
4 0.945034 0
5 1.00004 1.36852e-05
6 109.47 0.00128049
---------------- Step 195000 ----- CPU = 682.7621 (sec) ----------------
TotEng = -3387.2321 KinEng = 644.6736 Temp = 297.6256
PotEng = -4031.9057 E_bond = 0.0523 E_angle = 2.4400
E_dihed = 0.6184 E_impro = 0.0000 E_vdwl = 800.9492
E_coul = 14844.0924 E_long = -19680.0580 Press = 1111.9497
Volume = 10756.4549
SHAKE stats (type/ave/delta) on step 200000
2 1.0901 4.7709e-07
4 0.945086 0
5 1.00009 3.71314e-06
6 109.47 0.000412903
---------------- Step 200000 ----- CPU = 699.7505 (sec) ----------------
TotEng = -3390.5204 KinEng = 657.8433 Temp = 303.7057
PotEng = -4048.3637 E_bond = 0.3886 E_angle = 2.5389
E_dihed = 0.4860 E_impro = 0.0000 E_vdwl = 763.5441
E_coul = 14862.3584 E_long = -19677.6797 Press = -260.1109
Volume = 10883.9437
SHAKE stats (type/ave/delta) on step 205000
2 1.08992 2.75455e-08
4 0.944931 0
5 0.999927 4.1176e-06
6 109.47 0.000365185
---------------- Step 205000 ----- CPU = 716.9347 (sec) ----------------
TotEng = -3405.4935 KinEng = 638.0337 Temp = 294.5602
PotEng = -4043.5272 E_bond = 2.1666 E_angle = 1.6117
E_dihed = 0.4198 E_impro = 0.0000 E_vdwl = 765.0667
E_coul = 14866.6868 E_long = -19679.4789 Press = -437.3268
Volume = 11248.1408
SHAKE stats (type/ave/delta) on step 210000
2 1.08988 1.59261e-07
4 0.944893 0
5 0.999888 4.38502e-06
6 109.47 0.000377761
---------------- Step 210000 ----- CPU = 734.3528 (sec) ----------------
TotEng = -3402.5641 KinEng = 643.5148 Temp = 297.0907
PotEng = -4046.0789 E_bond = 0.0401 E_angle = 3.9927
E_dihed = 0.1975 E_impro = 0.0000 E_vdwl = 771.7917
E_coul = 14860.3886 E_long = -19682.4894 Press = 268.3055
Volume = 10651.2015
SHAKE stats (type/ave/delta) on step 215000
2 1.08994 2.36753e-06
4 0.944952 0
5 0.99995 5.06539e-06
6 109.47 0.000495506
---------------- Step 215000 ----- CPU = 752.0683 (sec) ----------------
TotEng = -3403.6871 KinEng = 644.9038 Temp = 297.7319
PotEng = -4048.5909 E_bond = 0.0145 E_angle = 2.9421
E_dihed = 0.2275 E_impro = 0.0000 E_vdwl = 803.2648
E_coul = 14824.1094 E_long = -19679.1491 Press = 837.1510
Volume = 10809.3395
SHAKE stats (type/ave/delta) on step 220000
2 1.09014 1.69177e-06
4 0.945121 0
5 1.00013 8.74973e-06
6 109.47 0.000510027
---------------- Step 220000 ----- CPU = 769.4198 (sec) ----------------
TotEng = -3395.6248 KinEng = 673.6868 Temp = 311.0201
PotEng = -4069.3116 E_bond = 0.2574 E_angle = 4.8336
E_dihed = 0.3540 E_impro = 0.0000 E_vdwl = 815.8232
E_coul = 14789.8344 E_long = -19680.4142 Press = 807.1278
Volume = 10879.3886
SHAKE stats (type/ave/delta) on step 225000
2 1.09003 2.07385e-06
4 0.945027 0
5 1.00003 8.03965e-06
6 109.47 0.000749923
---------------- Step 225000 ----- CPU = 786.6281 (sec) ----------------
TotEng = -3386.6100 KinEng = 646.2776 Temp = 298.3661
PotEng = -4032.8876 E_bond = 0.3104 E_angle = 4.4186
E_dihed = 2.7428 E_impro = 0.0000 E_vdwl = 773.0465
E_coul = 14866.9309 E_long = -19680.3368 Press = -275.7268
Volume = 11036.7899
SHAKE stats (type/ave/delta) on step 230000
2 1.09 1.72393e-06
4 0.944995 0
5 0.999999 8.84518e-06
6 109.47 0.000648724
---------------- Step 230000 ----- CPU = 804.1231 (sec) ----------------
TotEng = -3324.3877 KinEng = 668.8828 Temp = 308.8023
PotEng = -3993.2705 E_bond = 0.7302 E_angle = 6.3050
E_dihed = 3.0362 E_impro = 0.0000 E_vdwl = 768.4122
E_coul = 14906.6731 E_long = -19678.4272 Press = 214.7781
Volume = 10958.6237
SHAKE stats (type/ave/delta) on step 235000
2 1.09 6.35971e-07
4 0.944999 0
5 1 4.94025e-06
6 109.47 0.000437698
---------------- Step 235000 ----- CPU = 821.4407 (sec) ----------------
TotEng = -3431.5096 KinEng = 646.9155 Temp = 298.6607
PotEng = -4078.4251 E_bond = 0.2260 E_angle = 2.4622
E_dihed = 0.0859 E_impro = 0.0000 E_vdwl = 824.6293
E_coul = 14774.4444 E_long = -19680.2730 Press = 717.3011
Volume = 10846.1257
SHAKE stats (type/ave/delta) on step 240000
2 1.09004 3.24862e-07
4 0.945036 9.99201e-16
5 1.00004 6.01158e-06
6 109.47 0.000443372
---------------- Step 240000 ----- CPU = 838.5922 (sec) ----------------
TotEng = -3383.5206 KinEng = 626.1945 Temp = 289.0944
PotEng = -4009.7151 E_bond = 0.6139 E_angle = 1.9812
E_dihed = 0.3877 E_impro = 0.0000 E_vdwl = 768.3374
E_coul = 14899.3321 E_long = -19680.3675 Press = 253.9096
Volume = 10884.3617
SHAKE stats (type/ave/delta) on step 245000
2 1.09005 1.97825e-07
4 0.945045 0
5 1.00005 3.73757e-06
6 109.47 0.00036956
---------------- Step 245000 ----- CPU = 855.7870 (sec) ----------------
TotEng = -3404.2596 KinEng = 635.4030 Temp = 293.3457
PotEng = -4039.6626 E_bond = 1.3460 E_angle = 3.5597
E_dihed = 0.5988 E_impro = 0.0000 E_vdwl = 728.4160
E_coul = 14906.5178 E_long = -19680.1009 Press = -1330.9082
Volume = 11179.9859
SHAKE stats (type/ave/delta) on step 250000
2 1.09004 1.15798e-06
4 0.945037 0
5 1.00004 6.57544e-06
6 109.47 0.000540051
---------------- Step 250000 ----- CPU = 873.1094 (sec) ----------------
TotEng = -3391.5006 KinEng = 636.1827 Temp = 293.7057
PotEng = -4027.6833 E_bond = 1.7934 E_angle = 3.3378
E_dihed = 0.5443 E_impro = 0.0000 E_vdwl = 793.1506
E_coul = 14852.5141 E_long = -19679.0236 Press = 576.4344
Volume = 10743.4084
Loop time of 873.11 on 6 procs for 250000 steps with 1090 atoms
Pair time (%) = 427.497 (48.9626)
Bond time (%) = 1.42189 (0.162854)
Kspce time (%) = 138.413 (15.8528)
Neigh time (%) = 68.3097 (7.82372)
Comm time (%) = 77.9538 (8.9283)
Outpt time (%) = 0.00304639 (0.000348913)
Other time (%) = 159.512 (18.2694)
Nlocal: 181.667 ave 191 max 172 min
Histogram: 1 0 0 0 2 2 0 0 0 1
Nghost: 4970.5 ave 5028 max 4929 min
Histogram: 1 2 0 1 0 0 0 0 1 1
Neighs: 66688.2 ave 69925 max 63706 min
Histogram: 1 2 0 0 0 1 0 0 0 2
Total # of neighbors = 400129
Ave neighs/atom = 367.091
Ave special neighs/atom = 2.05872
Neighbor list builds = 20583
Dangerous builds = 3217
reset_timestep 0
variable lambda equal ramp(1.0,0.0)
variable minusl equal 1.0-v_lambda
variable q1 equal 0.145*v_lambda-0.180*(1.0-v_lambda)
variable q2 equal -0.180*(1.0-v_lambda)
variable q3 equal 0.060*(1.0-v_lambda)
variable q4 equal 0.040*v_lambda+0.060*(1.0-v_lambda)
variable q5 equal -0.683*v_lambda
variable q6 equal 0.418*v_lambda
fix fADAPT all adapt/fep 125000 pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl pair lj/cut/coul/long/soft lambda 3 4 v_minusl pair lj/cut/coul/long/soft lambda 4 6 v_lambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 atom charge 3 v_q3 atom charge 4 v_q4 atom charge 5 v_q5 atom charge 6 v_q6 after yes
variable dlambda equal -0.05
variable minusdl equal 0.05
variable dq1 equal 0.145*v_dlambda+0.180*v_dlambda
variable dq2 equal 0.180*v_dlambda
variable dq3 equal -0.060*v_dlambda
variable dq4 equal 0.040*v_dlambda-0.060*v_dlambda
variable dq5 equal -0.683*v_dlambda
variable dq6 equal 0.418*v_dlambda
compute cFEP all fep ${temp} pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6
compute cFEP all fep 300 pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6
fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep10.lmp
# compute cRDF all rdf 100 1 1
# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
compute cMSD all msd
fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
fix fMSD all ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz
dump_modify dCONF element C C H H O H H O
# restart ${nrestart} restart.*.lmp
run ${nsteps}
run 2500000
PPPM initialization ...
G vector (1/distance) = 0.268082
grid = 12 12 12
stencil order = 5
estimated absolute RMS force accuracy = 0.02554
estimated relative force accuracy = 7.69129e-05
using double precision FFTs
3d grid and FFT values/proc = 2717 288
FEP settings ...
temperature = 300.000000
tail no
lj/cut/coul/long/soft lambda 2-3 7-8
lj/cut/coul/long/soft lambda 3-3 4-4
lj/cut/coul/long/soft lambda 4-4 6-6
lj/cut/coul/long/soft lambda 5-6 7-8
1-1 charge
2-2 charge
3-3 charge
4-4 charge
5-5 charge
6-6 charge
SHAKE stats (type/ave/delta) on step 0
2 1.09004 1.15798e-06
4 0.945037 0
5 1.00004 6.57544e-06
6 109.47 0.000540051
Memory usage per processor = 10.4222 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = -3391.2280 KinEng = 636.1827 Temp = 293.7057
PotEng = -4027.4106 E_bond = 1.7934 E_angle = 3.3378
E_dihed = 0.5443 E_impro = 0.0000 E_vdwl = 793.1506
E_coul = 14697.8895 E_long = -19524.1262 Press = 576.5895
Volume = 10743.4084
SHAKE stats (type/ave/delta) on step 5000
2 1.08991 2.90132e-07
4 0.944925 0
5 0.999921 4.37945e-06
6 109.47 0.000376844
---------------- Step 5000 ----- CPU = 15.9001 (sec) ----------------
TotEng = -3393.7934 KinEng = 674.6730 Temp = 311.4754
PotEng = -4068.4664 E_bond = 0.0017 E_angle = 10.6247
E_dihed = 0.2888 E_impro = 0.0000 E_vdwl = 810.3343
E_coul = 14636.0774 E_long = -19525.7932 Press = 477.1765
Volume = 10878.3678
SHAKE stats (type/ave/delta) on step 10000
2 1.09009 7.14779e-06
4 0.945078 0
5 1.00008 7.03476e-06
6 109.47 0.000625699
---------------- Step 10000 ----- CPU = 32.0623 (sec) ----------------
TotEng = -3394.3886 KinEng = 663.9327 Temp = 306.5169
PotEng = -4058.3212 E_bond = 2.1654 E_angle = 4.8233
E_dihed = 0.6680 E_impro = 0.0000 E_vdwl = 764.9775
E_coul = 14694.0563 E_long = -19525.0117 Press = -409.0745
Volume = 11040.8147
SHAKE stats (type/ave/delta) on step 15000
2 1.08999 3.41969e-06
4 0.944995 0
5 0.999995 5.44208e-06
6 109.47 0.000543523
---------------- Step 15000 ----- CPU = 47.4897 (sec) ----------------
TotEng = -3359.0276 KinEng = 619.5954 Temp = 286.0478
PotEng = -3978.6231 E_bond = 0.0977 E_angle = 8.4013
E_dihed = 0.1942 E_impro = 0.0000 E_vdwl = 732.6994
E_coul = 14805.9212 E_long = -19525.9369 Press = -386.8450
Volume = 11037.2727
SHAKE stats (type/ave/delta) on step 20000
2 1.0902 6.09501e-07
4 0.945172 0
5 1.00018 7.86376e-06
6 109.47 0.000489961
---------------- Step 20000 ----- CPU = 62.9268 (sec) ----------------
TotEng = -3463.6584 KinEng = 637.7148 Temp = 294.4130
PotEng = -4101.3732 E_bond = 0.1532 E_angle = 3.4180
E_dihed = 1.3493 E_impro = 0.0000 E_vdwl = 791.3262
E_coul = 14625.1760 E_long = -19522.7958 Press = -122.9024
Volume = 10889.6014
SHAKE stats (type/ave/delta) on step 25000
2 1.08998 6.97084e-07
4 0.944987 0
5 0.999987 6.2543e-06
6 109.47 0.00073404
---------------- Step 25000 ----- CPU = 78.6242 (sec) ----------------
TotEng = -3341.2269 KinEng = 679.9446 Temp = 313.9091
PotEng = -4021.1714 E_bond = 0.3883 E_angle = 3.0965
E_dihed = 1.6041 E_impro = 0.0000 E_vdwl = 737.7037
E_coul = 14759.0808 E_long = -19523.0449 Press = -375.9815
Volume = 10687.3993
SHAKE stats (type/ave/delta) on step 30000
2 1.09001 1.27205e-07
4 0.945012 0
5 1.00001 4.14614e-06
6 109.47 0.00038472
---------------- Step 30000 ----- CPU = 95.4568 (sec) ----------------
TotEng = -3429.6141 KinEng = 652.3813 Temp = 301.1840
PotEng = -4081.9954 E_bond = 0.1674 E_angle = 2.9178
E_dihed = 0.4588 E_impro = 0.0000 E_vdwl = 846.8323
E_coul = 14590.8691 E_long = -19523.2409 Press = 996.4917
Volume = 10967.3492
SHAKE stats (type/ave/delta) on step 35000
2 1.09002 3.41802e-06
4 0.945021 0
5 1.00002 9.85466e-06
6 109.47 0.000893475
---------------- Step 35000 ----- CPU = 112.4804 (sec) ----------------
TotEng = -3330.8431 KinEng = 666.9924 Temp = 307.9295
PotEng = -3997.8355 E_bond = 1.2393 E_angle = 3.2685
E_dihed = 0.2776 E_impro = 0.0000 E_vdwl = 769.3849
E_coul = 14752.0678 E_long = -19524.0736 Press = 557.8921
Volume = 10885.1236
SHAKE stats (type/ave/delta) on step 40000
2 1.09 2.13368e-06
4 0.944996 0
5 0.999997 4.49843e-06
6 109.47 0.000417141
---------------- Step 40000 ----- CPU = 129.8417 (sec) ----------------
TotEng = -3387.8514 KinEng = 644.6678 Temp = 297.6230
PotEng = -4032.5192 E_bond = 0.3489 E_angle = 3.8600
E_dihed = 0.4734 E_impro = 0.0000 E_vdwl = 759.5596
E_coul = 14724.5308 E_long = -19521.2918 Press = -498.6007
Volume = 11126.9727
SHAKE stats (type/ave/delta) on step 45000
2 1.08998 5.11683e-07
4 0.94498 0
5 0.99998 5.38872e-06
6 109.47 0.000463462
---------------- Step 45000 ----- CPU = 147.3806 (sec) ----------------
TotEng = -3363.7707 KinEng = 647.1769 Temp = 298.7813
PotEng = -4010.9476 E_bond = 0.9294 E_angle = 5.6239
E_dihed = 0.1567 E_impro = 0.0000 E_vdwl = 780.0991
E_coul = 14726.6747 E_long = -19524.4315 Press = 336.4134
Volume = 10932.9634
SHAKE stats (type/ave/delta) on step 50000
2 1.09007 8.3688e-06
4 0.945057 0
5 1.00006 1.80975e-05
6 109.47 0.0017404
---------------- Step 50000 ----- CPU = 164.8756 (sec) ----------------
TotEng = -3347.2806 KinEng = 675.5718 Temp = 311.8904
PotEng = -4022.8524 E_bond = 1.0009 E_angle = 2.0904
E_dihed = 0.8998 E_impro = 0.0000 E_vdwl = 774.3570
E_coul = 14722.4222 E_long = -19523.6226 Press = -119.2137
Volume = 11194.6995
SHAKE stats (type/ave/delta) on step 55000
2 1.08996 1.94957e-06
4 0.944962 0
5 0.999961 6.05764e-06
6 109.47 0.000592713
---------------- Step 55000 ----- CPU = 182.6294 (sec) ----------------
TotEng = -3411.6357 KinEng = 613.4915 Temp = 283.2298
PotEng = -4025.1271 E_bond = 0.3094 E_angle = 3.8582
E_dihed = 0.7113 E_impro = 0.0000 E_vdwl = 747.4646
E_coul = 14745.8974 E_long = -19523.3680 Press = -708.3316
Volume = 11025.9184
SHAKE stats (type/ave/delta) on step 60000
2 1.09009 2.43046e-07
4 0.945079 0
5 1.00008 4.03087e-06
6 109.47 0.000375721
---------------- Step 60000 ----- CPU = 199.6514 (sec) ----------------
TotEng = -3413.0916 KinEng = 612.9819 Temp = 282.9946
PotEng = -4026.0735 E_bond = 0.4260 E_angle = 3.2204
E_dihed = 0.4820 E_impro = 0.0000 E_vdwl = 790.1100
E_coul = 14704.3384 E_long = -19524.6502 Press = 466.2996
Volume = 10923.1024
SHAKE stats (type/ave/delta) on step 65000
2 1.09001 8.56111e-07
4 0.945007 0
5 1.00001 6.52157e-06
6 109.47 0.000726778
---------------- Step 65000 ----- CPU = 217.1742 (sec) ----------------
TotEng = -3360.0412 KinEng = 639.9611 Temp = 295.4500
PotEng = -4000.0024 E_bond = 0.0584 E_angle = 3.4731
E_dihed = 0.1611 E_impro = 0.0000 E_vdwl = 796.4423
E_coul = 14722.3352 E_long = -19522.4725 Press = 336.2924
Volume = 11186.0291
SHAKE stats (type/ave/delta) on step 70000
2 1.08999 5.60218e-07
4 0.94499 0
5 0.999991 3.7913e-06
6 109.47 0.000402107
---------------- Step 70000 ----- CPU = 234.3812 (sec) ----------------
TotEng = -3363.0580 KinEng = 652.5443 Temp = 301.2593
PotEng = -4015.6022 E_bond = 0.8622 E_angle = 2.4186
E_dihed = 0.4175 E_impro = 0.0000 E_vdwl = 791.4488
E_coul = 14713.1761 E_long = -19523.9255 Press = 435.7487
Volume = 11036.9353
SHAKE stats (type/ave/delta) on step 75000
2 1.08998 5.15816e-06
4 0.94498 0
5 0.99998 9.46182e-06
6 109.47 0.000826133
---------------- Step 75000 ----- CPU = 251.4587 (sec) ----------------
TotEng = -3383.0821 KinEng = 650.7624 Temp = 300.4366
PotEng = -4033.8444 E_bond = 0.5684 E_angle = 5.6815
E_dihed = 2.5420 E_impro = 0.0000 E_vdwl = 732.5030
E_coul = 14746.6208 E_long = -19521.7603 Press = -613.4031
Volume = 10789.3040
SHAKE stats (type/ave/delta) on step 80000
2 1.08991 2.5109e-06
4 0.944925 0
5 0.999922 7.5069e-06
6 109.47 0.000859488
---------------- Step 80000 ----- CPU = 268.4785 (sec) ----------------
TotEng = -3406.1568 KinEng = 635.2830 Temp = 293.2903
PotEng = -4041.4398 E_bond = 0.4707 E_angle = 1.8024
E_dihed = 0.7949 E_impro = 0.0000 E_vdwl = 799.9021
E_coul = 14677.9349 E_long = -19522.3447 Press = 405.8665
Volume = 11017.2963
SHAKE stats (type/ave/delta) on step 85000
2 1.08995 1.60489e-06
4 0.94496 0
5 0.999959 7.48783e-06
6 109.47 0.000608101
---------------- Step 85000 ----- CPU = 285.6566 (sec) ----------------
TotEng = -3332.8782 KinEng = 669.6985 Temp = 309.1788
PotEng = -4002.5767 E_bond = 0.4274 E_angle = 3.9091
E_dihed = 0.6557 E_impro = 0.0000 E_vdwl = 751.8721
E_coul = 14766.1518 E_long = -19525.5927 Press = 163.6761
Volume = 10940.2773
SHAKE stats (type/ave/delta) on step 90000
2 1.09004 2.33178e-07
4 0.945037 0
5 1.00004 3.93198e-06
6 109.47 0.000395059
---------------- Step 90000 ----- CPU = 302.8939 (sec) ----------------
TotEng = -3399.2597 KinEng = 650.3919 Temp = 300.2656
PotEng = -4049.6516 E_bond = 0.5417 E_angle = 3.1910
E_dihed = 1.7334 E_impro = 0.0000 E_vdwl = 782.1507
E_coul = 14688.3647 E_long = -19525.6330 Press = 193.4538
Volume = 10953.0579
SHAKE stats (type/ave/delta) on step 95000
2 1.09014 5.00342e-06
4 0.945116 0
5 1.00013 1.62943e-05
6 109.47 0.00125744
---------------- Step 95000 ----- CPU = 319.6046 (sec) ----------------
TotEng = -3355.5395 KinEng = 645.8284 Temp = 298.1588
PotEng = -4001.3678 E_bond = 0.8349 E_angle = 2.9643
E_dihed = 0.2277 E_impro = 0.0000 E_vdwl = 798.6692
E_coul = 14719.5852 E_long = -19523.6491 Press = 455.0291
Volume = 11194.0226
SHAKE stats (type/ave/delta) on step 100000
2 1.08991 2.02991e-06
4 0.944921 0
5 0.999917 8.52518e-06
6 109.47 0.00078353
---------------- Step 100000 ----- CPU = 335.9057 (sec) ----------------
TotEng = -3338.3172 KinEng = 674.2182 Temp = 311.2655
PotEng = -4012.5354 E_bond = 0.1328 E_angle = 3.8823
E_dihed = 0.0790 E_impro = 0.0000 E_vdwl = 742.2129
E_coul = 14764.5052 E_long = -19523.3476 Press = -637.8756
Volume = 11083.9073
SHAKE stats (type/ave/delta) on step 105000
2 1.09002 2.82562e-07
4 0.945017 0
5 1.00002 4.58338e-06
6 109.47 0.000347006
---------------- Step 105000 ----- CPU = 352.9827 (sec) ----------------
TotEng = -3413.6650 KinEng = 645.2594 Temp = 297.8961
PotEng = -4058.9243 E_bond = 0.1278 E_angle = 2.6056
E_dihed = 0.5418 E_impro = 0.0000 E_vdwl = 760.7066
E_coul = 14705.0674 E_long = -19527.9736 Press = 51.0128
Volume = 10803.2090
SHAKE stats (type/ave/delta) on step 110000
2 1.09001 4.59366e-06
4 0.945009 0
5 1.00001 5.56301e-06
6 109.47 0.000557702
---------------- Step 110000 ----- CPU = 370.2496 (sec) ----------------
TotEng = -3395.9968 KinEng = 636.0642 Temp = 293.6509
PotEng = -4032.0610 E_bond = 0.5332 E_angle = 4.3328
E_dihed = 0.2632 E_impro = 0.0000 E_vdwl = 790.9372
E_coul = 14697.5230 E_long = -19525.6504 Press = 560.5808
Volume = 10762.3924
SHAKE stats (type/ave/delta) on step 115000
2 1.09003 5.67755e-07
4 0.94503 0
5 1.00003 4.2984e-06
6 109.47 0.000414531
---------------- Step 115000 ----- CPU = 387.6323 (sec) ----------------
TotEng = -3403.3058 KinEng = 609.8880 Temp = 281.5662
PotEng = -4013.1938 E_bond = 0.1679 E_angle = 4.9335
E_dihed = 0.7395 E_impro = 0.0000 E_vdwl = 774.7840
E_coul = 14731.5982 E_long = -19525.4169 Press = -225.7362
Volume = 11240.2031
SHAKE stats (type/ave/delta) on step 120000
2 1.08999 3.32751e-06
4 0.944982 0
5 0.999992 1.13765e-05
6 109.47 0.00124541
---------------- Step 120000 ----- CPU = 404.8567 (sec) ----------------
TotEng = -3429.5427 KinEng = 632.9701 Temp = 292.2225
PotEng = -4062.5129 E_bond = 0.0267 E_angle = 2.3056
E_dihed = 0.9651 E_impro = 0.0000 E_vdwl = 802.6599
E_coul = 14655.7272 E_long = -19524.1973 Press = 694.7711
Volume = 10788.2680
SHAKE stats (type/ave/delta) on step 125000
2 1.08998 8.85669e-07
4 0.944984 0
5 0.999985 9.1596e-06
6 109.47 0.00086389
---------------- Step 125000 ----- CPU = 422.2748 (sec) ----------------
TotEng = -3443.3160 KinEng = 638.9669 Temp = 294.9910
PotEng = -4082.2829 E_bond = 0.2166 E_angle = 1.8628
E_dihed = 1.8309 E_impro = 0.0000 E_vdwl = 822.5481
E_coul = 14612.5556 E_long = -19521.2970 Press = 956.6298
Volume = 10613.0102
SHAKE stats (type/ave/delta) on step 130000
2 1.08997 6.0454e-07
4 0.944973 0
5 0.999973 4.02159e-06
6 109.47 0.000410782
---------------- Step 130000 ----- CPU = 438.3950 (sec) ----------------
TotEng = -3324.8460 KinEng = 655.4607 Temp = 302.6057
PotEng = -3980.3067 E_bond = 0.0393 E_angle = 1.9320
E_dihed = 0.7564 E_impro = 0.0000 E_vdwl = 745.5789
E_coul = 14793.9004 E_long = -19522.5137 Press = -332.0335
Volume = 11138.5443
SHAKE stats (type/ave/delta) on step 135000
2 1.08992 1.29857e-07
4 0.944933 0
5 0.99993 3.92755e-06
6 109.47 0.000359885
---------------- Step 135000 ----- CPU = 453.2347 (sec) ----------------
TotEng = -3373.8197 KinEng = 624.3731 Temp = 288.2535
PotEng = -3998.1928 E_bond = 1.8263 E_angle = 3.0113
E_dihed = 0.0362 E_impro = 0.0000 E_vdwl = 702.6365
E_coul = 14818.8553 E_long = -19524.5584 Press = -1454.9061
Volume = 11252.1902
SHAKE stats (type/ave/delta) on step 140000
2 1.09002 2.21857e-06
4 0.945015 0
5 1.00002 1.06162e-05
6 109.47 0.000958312
---------------- Step 140000 ----- CPU = 467.9989 (sec) ----------------
TotEng = -3364.9213 KinEng = 648.7265 Temp = 299.4967
PotEng = -4013.6477 E_bond = 0.3620 E_angle = 2.6979
E_dihed = 0.5444 E_impro = 0.0000 E_vdwl = 739.2572
E_coul = 14769.5534 E_long = -19526.0625 Press = -252.2934
Volume = 10997.4831
SHAKE stats (type/ave/delta) on step 145000
2 1.09006 5.96657e-07
4 0.945048 0
5 1.00005 6.02951e-06
6 109.47 0.000429489
---------------- Step 145000 ----- CPU = 483.0157 (sec) ----------------
TotEng = -3365.5437 KinEng = 661.4806 Temp = 305.3849
PotEng = -4027.0243 E_bond = 0.6786 E_angle = 4.6813
E_dihed = 0.8623 E_impro = 0.0000 E_vdwl = 735.2598
E_coul = 14754.1356 E_long = -19522.6420 Press = -541.5935
Volume = 10916.5169
SHAKE stats (type/ave/delta) on step 150000
2 1.09 7.83363e-07
4 0.945001 0
5 1 4.78698e-06
6 109.47 0.000545209
---------------- Step 150000 ----- CPU = 497.8270 (sec) ----------------
TotEng = -3415.3814 KinEng = 613.1928 Temp = 283.0920
PotEng = -4028.5743 E_bond = 2.0730 E_angle = 3.2339
E_dihed = 0.4301 E_impro = 0.0000 E_vdwl = 814.4732
E_coul = 14674.4143 E_long = -19523.1987 Press = 808.0729
Volume = 10882.0543
SHAKE stats (type/ave/delta) on step 155000
2 1.09016 3.60794e-07
4 0.945138 0
5 1.00015 5.35977e-06
6 109.47 0.000449663
---------------- Step 155000 ----- CPU = 514.3549 (sec) ----------------
TotEng = -3346.2343 KinEng = 671.4228 Temp = 309.9749
PotEng = -4017.6571 E_bond = 0.0298 E_angle = 5.5357
E_dihed = 0.1224 E_impro = 0.0000 E_vdwl = 727.7866
E_coul = 14773.8575 E_long = -19524.9890 Press = -651.4365
Volume = 10902.9896
SHAKE stats (type/ave/delta) on step 160000
2 1.08998 6.01418e-07
4 0.944985 0
5 0.999985 5.57758e-06
6 109.47 0.00042736
---------------- Step 160000 ----- CPU = 530.8426 (sec) ----------------
TotEng = -3376.3753 KinEng = 637.9877 Temp = 294.5390
PotEng = -4014.3630 E_bond = 0.3724 E_angle = 8.3989
E_dihed = 1.1536 E_impro = 0.0000 E_vdwl = 724.6899
E_coul = 14775.1960 E_long = -19524.1738 Press = -516.4419
Volume = 10889.0617
SHAKE stats (type/ave/delta) on step 165000
2 1.08994 1.19356e-07
4 0.944949 0
5 0.999947 4.49257e-06
6 109.47 0.00038044
---------------- Step 165000 ----- CPU = 547.4904 (sec) ----------------
TotEng = -3411.1410 KinEng = 632.8141 Temp = 292.1505
PotEng = -4043.9552 E_bond = 0.3048 E_angle = 3.5217
E_dihed = 0.8447 E_impro = 0.0000 E_vdwl = 770.1639
E_coul = 14706.4910 E_long = -19525.2813 Press = 149.5374
Volume = 10862.5855
SHAKE stats (type/ave/delta) on step 170000
2 1.09008 2.21785e-06
4 0.945074 0
5 1.00008 1.13031e-05
6 109.47 0.000778063
---------------- Step 170000 ----- CPU = 564.0379 (sec) ----------------
TotEng = -3385.8519 KinEng = 659.8733 Temp = 304.6429
PotEng = -4045.7252 E_bond = 0.1309 E_angle = 6.1756
E_dihed = 0.7919 E_impro = 0.0000 E_vdwl = 767.9813
E_coul = 14704.6129 E_long = -19525.4177 Press = -282.5035
Volume = 10874.5678
SHAKE stats (type/ave/delta) on step 175000
2 1.09019 6.80958e-07
4 0.945165 0
5 1.00018 4.69781e-06
6 109.47 0.000375355
---------------- Step 175000 ----- CPU = 580.5793 (sec) ----------------
TotEng = -3387.9184 KinEng = 639.3612 Temp = 295.1731
PotEng = -4027.2796 E_bond = 0.4691 E_angle = 2.7061
E_dihed = 1.5753 E_impro = 0.0000 E_vdwl = 696.5346
E_coul = 14799.8069 E_long = -19528.3716 Press = -1273.6869
Volume = 10890.7722
SHAKE stats (type/ave/delta) on step 180000
2 1.08999 1.89007e-06
4 0.944987 0
5 0.999987 5.47675e-06
6 109.47 0.000559091
---------------- Step 180000 ----- CPU = 596.9762 (sec) ----------------
TotEng = -3387.4223 KinEng = 659.0283 Temp = 304.2528
PotEng = -4046.4506 E_bond = 1.4434 E_angle = 4.6045
E_dihed = 0.5222 E_impro = 0.0000 E_vdwl = 817.9597
E_coul = 14654.9515 E_long = -19525.9320 Press = 715.1634
Volume = 11144.2260
SHAKE stats (type/ave/delta) on step 185000
2 1.09008 2.58348e-07
4 0.945071 0
5 1.00008 4.66585e-06
6 109.47 0.00038159
---------------- Step 185000 ----- CPU = 614.1969 (sec) ----------------
TotEng = -3343.3714 KinEng = 669.2349 Temp = 308.9648
PotEng = -4012.6063 E_bond = 0.4491 E_angle = 4.6119
E_dihed = 2.4968 E_impro = 0.0000 E_vdwl = 728.5417
E_coul = 14776.1753 E_long = -19524.8811 Press = -944.5213
Volume = 11091.5625
SHAKE stats (type/ave/delta) on step 190000
2 1.09014 4.92187e-06
4 0.945117 0
5 1.00013 1.69937e-05
6 109.47 0.00129787
---------------- Step 190000 ----- CPU = 631.0513 (sec) ----------------
TotEng = -3418.1004 KinEng = 640.5050 Temp = 295.7011
PotEng = -4058.6054 E_bond = 1.9747 E_angle = 5.2787
E_dihed = 1.0886 E_impro = 0.0000 E_vdwl = 692.5740
E_coul = 14766.0096 E_long = -19525.5309 Press = -2259.5119
Volume = 11123.6185
SHAKE stats (type/ave/delta) on step 195000
2 1.08996 4.94662e-07
4 0.944961 0
5 0.99996 5.46467e-06
6 109.47 0.000512858
---------------- Step 195000 ----- CPU = 647.4498 (sec) ----------------
TotEng = -3381.7180 KinEng = 647.3752 Temp = 298.8729
PotEng = -4029.0932 E_bond = 0.1453 E_angle = 4.5228
E_dihed = 0.4590 E_impro = 0.0000 E_vdwl = 757.1158
E_coul = 14733.7510 E_long = -19525.0871 Press = -41.8133
Volume = 10815.0035
SHAKE stats (type/ave/delta) on step 200000
2 1.09 1.92738e-06
4 0.944999 0
5 0.999999 6.84697e-06
6 109.47 0.000516176
---------------- Step 200000 ----- CPU = 663.9262 (sec) ----------------
TotEng = -3391.5815 KinEng = 618.4409 Temp = 285.5148
PotEng = -4010.0224 E_bond = 0.3707 E_angle = 0.7553
E_dihed = 1.4872 E_impro = 0.0000 E_vdwl = 783.7806
E_coul = 14725.9165 E_long = -19522.3326 Press = 527.6437
Volume = 10851.6136
SHAKE stats (type/ave/delta) on step 205000
2 1.08999 4.43438e-06
4 0.94499 0
5 0.999992 1.57719e-05
6 109.47 0.00146344
---------------- Step 205000 ----- CPU = 680.2713 (sec) ----------------
TotEng = -3412.3284 KinEng = 639.4138 Temp = 295.1974
PotEng = -4051.7423 E_bond = 1.5143 E_angle = 5.0137
E_dihed = 0.0306 E_impro = 0.0000 E_vdwl = 781.7054
E_coul = 14684.1887 E_long = -19524.1950 Press = 333.4357
Volume = 10879.0980
SHAKE stats (type/ave/delta) on step 210000
2 1.09004 1.14034e-06
4 0.945035 0
5 1.00004 6.43958e-06
6 109.47 0.000619495
---------------- Step 210000 ----- CPU = 696.8678 (sec) ----------------
TotEng = -3445.7569 KinEng = 640.6677 Temp = 295.7762
PotEng = -4086.4245 E_bond = 1.4060 E_angle = 2.1502
E_dihed = 0.1560 E_impro = 0.0000 E_vdwl = 756.8587
E_coul = 14679.1195 E_long = -19526.1149 Press = -791.3468
Volume = 10952.0287
SHAKE stats (type/ave/delta) on step 215000
2 1.09006 5.4799e-07
4 0.945048 0
5 1.00005 4.73391e-06
6 109.47 0.000367041
---------------- Step 215000 ----- CPU = 713.6258 (sec) ----------------
TotEng = -3381.1474 KinEng = 648.3681 Temp = 299.3313
PotEng = -4029.5154 E_bond = 0.4454 E_angle = 5.1205
E_dihed = 1.2318 E_impro = 0.0000 E_vdwl = 775.2026
E_coul = 14710.4723 E_long = -19521.9881 Press = 293.3635
Volume = 10747.0883
SHAKE stats (type/ave/delta) on step 220000
2 1.08993 2.12549e-06
4 0.944936 0
5 0.999933 8.52617e-06
6 109.47 0.000785741
---------------- Step 220000 ----- CPU = 730.4069 (sec) ----------------
TotEng = -3414.6155 KinEng = 656.0599 Temp = 302.8823
PotEng = -4070.6754 E_bond = 0.9604 E_angle = 2.6958
E_dihed = 0.1011 E_impro = 0.0000 E_vdwl = 764.3836
E_coul = 14686.1659 E_long = -19524.9821 Press = -417.5253
Volume = 11057.5792
SHAKE stats (type/ave/delta) on step 225000
2 1.08991 8.04685e-07
4 0.944922 0
5 0.999918 3.86893e-06
6 109.47 0.000359961
---------------- Step 225000 ----- CPU = 747.2590 (sec) ----------------
TotEng = -3364.4019 KinEng = 663.4384 Temp = 306.2888
PotEng = -4027.8404 E_bond = 0.2925 E_angle = 4.2869
E_dihed = 0.1872 E_impro = 0.0000 E_vdwl = 717.7454
E_coul = 14777.0383 E_long = -19527.3907 Press = -685.0149
Volume = 10749.0914
SHAKE stats (type/ave/delta) on step 230000
2 1.08992 3.53057e-06
4 0.944927 0
5 0.999923 5.36183e-06
6 109.47 0.000490728
---------------- Step 230000 ----- CPU = 764.0707 (sec) ----------------
TotEng = -3307.9253 KinEng = 658.6842 Temp = 304.0939
PotEng = -3966.6094 E_bond = 2.4813 E_angle = 1.3427
E_dihed = 1.0218 E_impro = 0.0000 E_vdwl = 754.6200
E_coul = 14799.5218 E_long = -19525.5969 Press = 360.7127
Volume = 10986.8590
SHAKE stats (type/ave/delta) on step 235000
2 1.0901 5.05331e-06
4 0.945081 0
5 1.00009 1.11278e-05
6 109.47 0.0013406
---------------- Step 235000 ----- CPU = 781.1597 (sec) ----------------
TotEng = -3424.5721 KinEng = 638.8470 Temp = 294.9357
PotEng = -4063.4191 E_bond = 0.0355 E_angle = 4.2678
E_dihed = 0.3486 E_impro = 0.0000 E_vdwl = 803.3262
E_coul = 14652.5529 E_long = -19523.9501 Press = 228.1055
Volume = 11151.6366
SHAKE stats (type/ave/delta) on step 240000
2 1.09004 1.48148e-07
4 0.945036 0
5 1.00004 4.09243e-06
6 109.47 0.000364929
---------------- Step 240000 ----- CPU = 798.3970 (sec) ----------------
TotEng = -3436.0121 KinEng = 658.5543 Temp = 304.0339
PotEng = -4094.5664 E_bond = 1.3969 E_angle = 1.6665
E_dihed = 0.1834 E_impro = 0.0000 E_vdwl = 798.6813
E_coul = 14629.0830 E_long = -19525.5775 Press = 462.3198
Volume = 10740.0757
SHAKE stats (type/ave/delta) on step 245000
2 1.09007 2.50242e-06
4 0.945064 0
5 1.00007 6.38826e-06
6 109.47 0.000565324
---------------- Step 245000 ----- CPU = 815.4703 (sec) ----------------
TotEng = -3359.1550 KinEng = 647.1078 Temp = 298.7494
PotEng = -4006.2629 E_bond = 2.7635 E_angle = 3.7299
E_dihed = 1.0755 E_impro = 0.0000 E_vdwl = 810.5736
E_coul = 14699.3866 E_long = -19523.7921 Press = 991.6740
Volume = 11074.0642
SHAKE stats (type/ave/delta) on step 250000
2 1.08988 5.24732e-07
4 0.944892 0
5 0.999887 4.85837e-06
6 109.47 0.000480311
---------------- Step 250000 ----- CPU = 832.4761 (sec) ----------------
TotEng = -3436.3868 KinEng = 638.4127 Temp = 294.7352
PotEng = -4074.7995 E_bond = 0.5978 E_angle = 3.4949
E_dihed = 0.4266 E_impro = 0.0000 E_vdwl = 786.0349
E_coul = 14659.6795 E_long = -19525.0332 Press = -176.7309
Volume = 10898.9780
SHAKE stats (type/ave/delta) on step 255000
2 1.09002 2.42748e-06
4 0.945016 0
5 1.00002 1.23731e-05
6 109.47 0.00104868
---------------- Step 255000 ----- CPU = 848.2317 (sec) ----------------
TotEng = -3389.6377 KinEng = 638.0668 Temp = 294.5755
PotEng = -4027.7045 E_bond = 0.1888 E_angle = 3.6900
E_dihed = 0.3333 E_impro = 0.0000 E_vdwl = 780.1556
E_coul = 14712.3687 E_long = -19524.4409 Press = 356.4881
Volume = 10886.4216
SHAKE stats (type/ave/delta) on step 260000
2 1.08993 8.70408e-07
4 0.944942 0
5 0.999939 6.09646e-06
6 109.47 0.000577888
---------------- Step 260000 ----- CPU = 864.6608 (sec) ----------------
TotEng = -3335.3106 KinEng = 643.4979 Temp = 297.0828
PotEng = -3978.8084 E_bond = 0.5529 E_angle = 2.9941
E_dihed = 1.0749 E_impro = 0.0000 E_vdwl = 743.9535
E_coul = 14796.8598 E_long = -19524.2436 Press = -145.7478
Volume = 11126.1377
SHAKE stats (type/ave/delta) on step 265000
2 1.08996 4.23123e-06
4 0.944962 0
5 0.999961 7.18721e-06
6 109.47 0.000602108
---------------- Step 265000 ----- CPU = 880.4656 (sec) ----------------
TotEng = -3360.1289 KinEng = 665.0772 Temp = 307.0454
PotEng = -4025.2061 E_bond = 0.0256 E_angle = 6.9487
E_dihed = 1.2772 E_impro = 0.0000 E_vdwl = 756.0303
E_coul = 14735.7374 E_long = -19525.2253 Press = 207.1733
Volume = 10698.3774
SHAKE stats (type/ave/delta) on step 270000
2 1.08996 9.33775e-07
4 0.944964 0
5 0.999963 5.86792e-06
6 109.47 0.000542276
---------------- Step 270000 ----- CPU = 896.1987 (sec) ----------------
TotEng = -3389.6148 KinEng = 650.0483 Temp = 300.1070
PotEng = -4039.6631 E_bond = 1.6729 E_angle = 3.4571
E_dihed = 0.3670 E_impro = 0.0000 E_vdwl = 767.2635
E_coul = 14716.0307 E_long = -19528.4542 Press = 78.7211
Volume = 10831.2530
SHAKE stats (type/ave/delta) on step 275000
2 1.08998 1.21502e-06
4 0.94498 0
5 0.99998 5.43225e-06
6 109.47 0.000488216
---------------- Step 275000 ----- CPU = 911.9800 (sec) ----------------
TotEng = -3394.0824 KinEng = 616.5305 Temp = 284.6328
PotEng = -4010.6129 E_bond = 2.0514 E_angle = 5.0389
E_dihed = 1.0448 E_impro = 0.0000 E_vdwl = 821.2440
E_coul = 14684.5381 E_long = -19524.5301 Press = 1093.5920
Volume = 10821.5582
SHAKE stats (type/ave/delta) on step 280000
2 1.09007 3.5088e-06
4 0.945062 0
5 1.00007 1.01647e-05
6 109.47 0.0010647
---------------- Step 280000 ----- CPU = 929.1295 (sec) ----------------
TotEng = -3375.2678 KinEng = 653.1684 Temp = 301.5474
PotEng = -4028.4362 E_bond = 2.7524 E_angle = 2.6301
E_dihed = 0.1490 E_impro = 0.0000 E_vdwl = 775.7157
E_coul = 14713.3870 E_long = -19523.0705 Press = 342.7850
Volume = 10929.6561
SHAKE stats (type/ave/delta) on step 285000
2 1.09001 3.75429e-07
4 0.945011 0
5 1.00001 4.50484e-06
6 109.47 0.000396044
---------------- Step 285000 ----- CPU = 946.2771 (sec) ----------------
TotEng = -3408.8098 KinEng = 661.1397 Temp = 305.2275
PotEng = -4069.9495 E_bond = 0.9963 E_angle = 4.2031
E_dihed = 0.2632 E_impro = 0.0000 E_vdwl = 799.4136
E_coul = 14649.1413 E_long = -19523.9671 Press = 655.1483
Volume = 10766.6125
SHAKE stats (type/ave/delta) on step 290000
2 1.08998 6.60152e-07
4 0.944986 0
5 0.999986 6.494e-06
6 109.47 0.000476754
---------------- Step 290000 ----- CPU = 963.6583 (sec) ----------------
TotEng = -3410.9642 KinEng = 651.2527 Temp = 300.6630
PotEng = -4062.2170 E_bond = 0.8963 E_angle = 2.8522
E_dihed = 0.1487 E_impro = 0.0000 E_vdwl = 854.7344
E_coul = 14604.3700 E_long = -19525.2185 Press = 1500.3793
Volume = 10844.0352
SHAKE stats (type/ave/delta) on step 295000
2 1.09012 1.54783e-06
4 0.945103 0
5 1.00011 7.97141e-06
6 109.47 0.000742281
---------------- Step 295000 ----- CPU = 980.5770 (sec) ----------------
TotEng = -3420.8532 KinEng = 628.5194 Temp = 290.1678
PotEng = -4049.3726 E_bond = 1.6446 E_angle = 6.2436
E_dihed = 1.1014 E_impro = 0.0000 E_vdwl = 750.8954
E_coul = 14715.8641 E_long = -19525.1217 Press = -715.5355
Volume = 10959.0091
SHAKE stats (type/ave/delta) on step 300000
2 1.09014 8.28925e-07
4 0.945117 0
5 1.00013 6.23536e-06
6 109.47 0.000594452
---------------- Step 300000 ----- CPU = 997.9290 (sec) ----------------
TotEng = -3458.5060 KinEng = 647.3965 Temp = 298.8827
PotEng = -4105.9025 E_bond = 0.1001 E_angle = 3.1087
E_dihed = 0.1089 E_impro = 0.0000 E_vdwl = 798.7935
E_coul = 14616.1185 E_long = -19524.1321 Press = 258.9949
Volume = 10681.2971
SHAKE stats (type/ave/delta) on step 305000
2 1.09002 1.4037e-06
4 0.945019 0
5 1.00002 9.31735e-06
6 109.47 0.000874676
---------------- Step 305000 ----- CPU = 1014.9763 (sec) ----------------
TotEng = -3315.8742 KinEng = 668.6112 Temp = 308.6769
PotEng = -3984.4854 E_bond = 1.0857 E_angle = 2.0002
E_dihed = 0.8378 E_impro = 0.0000 E_vdwl = 742.0435
E_coul = 14789.9785 E_long = -19520.4311 Press = 201.0702
Volume = 10840.8021
SHAKE stats (type/ave/delta) on step 310000
2 1.08989 1.97669e-06
4 0.944905 0
5 0.9999 8.37803e-06
6 109.47 0.000627545
---------------- Step 310000 ----- CPU = 1031.9256 (sec) ----------------
TotEng = -3372.3630 KinEng = 638.1082 Temp = 294.5946
PotEng = -4010.4712 E_bond = 0.0826 E_angle = 3.0292
E_dihed = 1.1963 E_impro = 0.0000 E_vdwl = 762.8949
E_coul = 14747.2604 E_long = -19524.9346 Press = 212.2050
Volume = 10853.4020
SHAKE stats (type/ave/delta) on step 315000
2 1.08996 7.65503e-07
4 0.944964 0
5 0.999963 3.64463e-06
6 109.47 0.000396119
---------------- Step 315000 ----- CPU = 1049.1560 (sec) ----------------
TotEng = -3385.7391 KinEng = 661.5980 Temp = 305.4391
PotEng = -4047.3371 E_bond = 0.2537 E_angle = 3.4515
E_dihed = 0.9821 E_impro = 0.0000 E_vdwl = 753.9224
E_coul = 14720.0717 E_long = -19526.0184 Press = -440.2506
Volume = 10895.6213
SHAKE stats (type/ave/delta) on step 320000
2 1.09008 7.50694e-07
4 0.94507 0
5 1.00008 6.73489e-06
6 109.47 0.000525186
---------------- Step 320000 ----- CPU = 1066.2678 (sec) ----------------
TotEng = -3401.0514 KinEng = 660.4270 Temp = 304.8985
PotEng = -4061.4784 E_bond = 0.8991 E_angle = 3.7158
E_dihed = 0.2499 E_impro = 0.0000 E_vdwl = 818.4545
E_coul = 14640.7445 E_long = -19525.5421 Press = 663.0706
Volume = 11007.5899
SHAKE stats (type/ave/delta) on step 325000
2 1.09008 5.53606e-07
4 0.945072 0
5 1.00008 5.40471e-06
6 109.47 0.000468089
---------------- Step 325000 ----- CPU = 1083.5127 (sec) ----------------
TotEng = -3374.9945 KinEng = 614.0168 Temp = 283.4723
PotEng = -3989.0112 E_bond = 0.0395 E_angle = 7.4693
E_dihed = 0.5965 E_impro = 0.0000 E_vdwl = 781.6853
E_coul = 14746.9011 E_long = -19525.7029 Press = 165.3373
Volume = 11108.8193
SHAKE stats (type/ave/delta) on step 330000
2 1.09003 1.91812e-07
4 0.945029 0
5 1.00003 4.84014e-06
6 109.47 0.000340902
---------------- Step 330000 ----- CPU = 1100.4132 (sec) ----------------
TotEng = -3394.2631 KinEng = 660.7362 Temp = 305.0412
PotEng = -4054.9992 E_bond = 0.1397 E_angle = 5.6122
E_dihed = 1.3431 E_impro = 0.0000 E_vdwl = 759.8662
E_coul = 14704.7107 E_long = -19526.6711 Press = 101.3962
Volume = 10695.6199
SHAKE stats (type/ave/delta) on step 335000
2 1.0899 1.52466e-06
4 0.944909 0
5 0.999905 4.3372e-06
6 109.47 0.000531076
---------------- Step 335000 ----- CPU = 1117.6929 (sec) ----------------
TotEng = -3350.3404 KinEng = 657.0600 Temp = 303.3440
PotEng = -4007.4004 E_bond = 0.2534 E_angle = 1.1779
E_dihed = 3.7944 E_impro = 0.0000 E_vdwl = 797.0058
E_coul = 14715.0371 E_long = -19524.6690 Press = 566.8058
Volume = 11139.1792
SHAKE stats (type/ave/delta) on step 340000
2 1.08998 2.3296e-06
4 0.944986 0
5 0.999986 6.5766e-06
6 109.47 0.000672176
---------------- Step 340000 ----- CPU = 1134.6456 (sec) ----------------
TotEng = -3396.1034 KinEng = 656.5946 Temp = 303.1292
PotEng = -4052.6980 E_bond = 2.2197 E_angle = 2.7377
E_dihed = 0.5413 E_impro = 0.0000 E_vdwl = 789.9139
E_coul = 14675.4450 E_long = -19523.5555 Press = 575.4243
Volume = 10905.0795
SHAKE stats (type/ave/delta) on step 345000
2 1.09001 3.91209e-07
4 0.945005 0
5 1.00001 5.23309e-06
6 109.47 0.000541478
---------------- Step 345000 ----- CPU = 1151.5297 (sec) ----------------
TotEng = -3389.2901 KinEng = 653.8130 Temp = 301.8450
PotEng = -4043.1032 E_bond = 1.3153 E_angle = 2.8867
E_dihed = 0.1857 E_impro = 0.0000 E_vdwl = 830.5153
E_coul = 14647.5254 E_long = -19525.5315 Press = 1340.6856
Volume = 10859.8099
SHAKE stats (type/ave/delta) on step 350000
2 1.08999 4.12366e-06
4 0.944987 0
5 0.999987 1.33567e-05
6 109.47 0.00180333
---------------- Step 350000 ----- CPU = 1168.7460 (sec) ----------------
TotEng = -3358.0203 KinEng = 638.0409 Temp = 294.5635
PotEng = -3996.0612 E_bond = 0.2005 E_angle = 3.7662
E_dihed = 1.6394 E_impro = 0.0000 E_vdwl = 794.1154
E_coul = 14728.4209 E_long = -19524.2035 Press = 862.3975
Volume = 10861.4145
SHAKE stats (type/ave/delta) on step 355000
2 1.08985 4.97865e-06
4 0.944873 0
5 0.999867 8.55247e-06
6 109.47 0.000812995
---------------- Step 355000 ----- CPU = 1186.1076 (sec) ----------------
TotEng = -3400.7895 KinEng = 645.2788 Temp = 297.9051
PotEng = -4046.0683 E_bond = 1.7732 E_angle = 2.8910
E_dihed = 0.3361 E_impro = 0.0000 E_vdwl = 815.8316
E_coul = 14655.4790 E_long = -19522.3793 Press = 508.0470
Volume = 11002.0132
SHAKE stats (type/ave/delta) on step 360000
2 1.09003 1.2677e-06
4 0.945027 0
5 1.00003 3.54576e-06
6 109.47 0.000381191
---------------- Step 360000 ----- CPU = 1203.1141 (sec) ----------------
TotEng = -3364.7046 KinEng = 644.4080 Temp = 297.5030
PotEng = -4009.1126 E_bond = 0.1562 E_angle = 5.6545
E_dihed = 0.3922 E_impro = 0.0000 E_vdwl = 751.0579
E_coul = 14758.1044 E_long = -19524.4777 Press = -66.1039
Volume = 10890.6232
SHAKE stats (type/ave/delta) on step 365000
2 1.09011 1.53932e-06
4 0.945093 0
5 1.0001 6.53976e-06
6 109.47 0.000620583
---------------- Step 365000 ----- CPU = 1220.0385 (sec) ----------------
TotEng = -3374.1005 KinEng = 665.6413 Temp = 307.3058
PotEng = -4039.7418 E_bond = 2.4683 E_angle = 5.9103
E_dihed = 0.2360 E_impro = 0.0000 E_vdwl = 840.2634
E_coul = 14633.9733 E_long = -19522.5930 Press = 1058.5462
Volume = 11054.9992
SHAKE stats (type/ave/delta) on step 370000
2 1.09001 7.85954e-07
4 0.945007 0
5 1.00001 5.65626e-06
6 109.47 0.000720764
---------------- Step 370000 ----- CPU = 1237.2228 (sec) ----------------
TotEng = -3457.9433 KinEng = 614.3117 Temp = 283.6085
PotEng = -4072.2550 E_bond = 0.6714 E_angle = 3.7390
E_dihed = 0.7909 E_impro = 0.0000 E_vdwl = 776.7063
E_coul = 14664.8205 E_long = -19518.9831 Press = -569.0736
Volume = 10973.8529
SHAKE stats (type/ave/delta) on step 375000
2 1.08995 6.35202e-07
4 0.944956 0
5 0.999955 4.83314e-06
6 109.47 0.000489793
---------------- Step 375000 ----- CPU = 1254.3207 (sec) ----------------
TotEng = -3400.9387 KinEng = 666.8594 Temp = 307.8681
PotEng = -4067.7981 E_bond = 0.4734 E_angle = 3.8153
E_dihed = 3.1182 E_impro = 0.0000 E_vdwl = 847.7864
E_coul = 14603.8701 E_long = -19526.8614 Press = 1021.3188
Volume = 11120.4803
SHAKE stats (type/ave/delta) on step 380000
2 1.08992 1.19737e-06
4 0.944931 0
5 0.999928 4.35719e-06
6 109.47 0.000543346
---------------- Step 380000 ----- CPU = 1270.2068 (sec) ----------------
TotEng = -3396.1025 KinEng = 654.0505 Temp = 301.9547
PotEng = -4050.1530 E_bond = 0.4436 E_angle = 4.1508
E_dihed = 0.9697 E_impro = 0.0000 E_vdwl = 813.5728
E_coul = 14653.3188 E_long = -19522.6087 Press = 782.4612
Volume = 10867.8760
SHAKE stats (type/ave/delta) on step 385000
2 1.08998 3.76999e-07
4 0.944982 0
5 0.999981 4.78201e-06
6 109.47 0.00042623
---------------- Step 385000 ----- CPU = 1286.2846 (sec) ----------------
TotEng = -3385.3844 KinEng = 658.0257 Temp = 303.7899
PotEng = -4043.4101 E_bond = 0.4190 E_angle = 3.2068
E_dihed = 0.6781 E_impro = 0.0000 E_vdwl = 741.1491
E_coul = 14735.7197 E_long = -19524.5827 Press = -674.6062
Volume = 11007.1962
SHAKE stats (type/ave/delta) on step 390000
2 1.08997 3.1716e-07
4 0.944972 0
5 0.999971 3.89273e-06
6 109.47 0.000455018
---------------- Step 390000 ----- CPU = 1301.6383 (sec) ----------------
TotEng = -3337.9827 KinEng = 669.7354 Temp = 309.1959
PotEng = -4007.7181 E_bond = 4.5357 E_angle = 2.5775
E_dihed = 0.2029 E_impro = 0.0000 E_vdwl = 707.8490
E_coul = 14799.8807 E_long = -19522.7640 Press = -1691.5155
Volume = 11368.8605
SHAKE stats (type/ave/delta) on step 395000
2 1.08989 5.77479e-07
4 0.944907 0
5 0.9999 5.45326e-06
6 109.47 0.000480698
---------------- Step 395000 ----- CPU = 1316.8964 (sec) ----------------
TotEng = -3381.0268 KinEng = 644.5147 Temp = 297.5523
PotEng = -4025.5415 E_bond = 1.0958 E_angle = 2.1326
E_dihed = 1.2384 E_impro = 0.0000 E_vdwl = 753.4816
E_coul = 14740.7629 E_long = -19524.2528 Press = 170.9164
Volume = 10751.2667
SHAKE stats (type/ave/delta) on step 400000
2 1.08991 1.80739e-06
4 0.944919 0
5 0.999915 7.62658e-06
6 109.47 0.0006159
---------------- Step 400000 ----- CPU = 1332.3294 (sec) ----------------
TotEng = -3341.4244 KinEng = 659.8895 Temp = 304.6503
PotEng = -4001.3139 E_bond = 0.6876 E_angle = 5.2884
E_dihed = 0.0939 E_impro = 0.0000 E_vdwl = 714.5154
E_coul = 14799.4326 E_long = -19521.3318 Press = -1046.0972
Volume = 11015.2172
SHAKE stats (type/ave/delta) on step 405000
2 1.09006 1.60026e-06
4 0.945052 0
5 1.00006 4.76107e-06
6 109.47 0.000425771
---------------- Step 405000 ----- CPU = 1349.4700 (sec) ----------------
TotEng = -3287.0280 KinEng = 653.4161 Temp = 301.6618
PotEng = -3940.4442 E_bond = 0.5876 E_angle = 3.7802
E_dihed = 0.0252 E_impro = 0.0000 E_vdwl = 730.2816
E_coul = 14845.9596 E_long = -19521.0785 Press = -233.2719
Volume = 11041.7228
SHAKE stats (type/ave/delta) on step 410000
2 1.08992 2.24393e-06
4 0.944929 0
5 0.999925 7.79285e-06
6 109.47 0.000542957
---------------- Step 410000 ----- CPU = 1366.2587 (sec) ----------------
TotEng = -3343.8564 KinEng = 680.5934 Temp = 314.2087
PotEng = -4024.4497 E_bond = 0.1067 E_angle = 2.0996
E_dihed = 0.1673 E_impro = 0.0000 E_vdwl = 826.7883
E_coul = 14667.2260 E_long = -19520.8377 Press = 1385.0894
Volume = 10817.6505
SHAKE stats (type/ave/delta) on step 415000
2 1.08999 5.23042e-07
4 0.94499 0
5 0.99999 5.34202e-06
6 109.47 0.00042026
---------------- Step 415000 ----- CPU = 1383.6048 (sec) ----------------
TotEng = -3371.1595 KinEng = 666.0480 Temp = 307.4935
PotEng = -4037.2075 E_bond = 1.0189 E_angle = 2.9733
E_dihed = 0.3542 E_impro = 0.0000 E_vdwl = 803.3436
E_coul = 14680.6231 E_long = -19525.5207 Press = 609.0351
Volume = 10964.4967
SHAKE stats (type/ave/delta) on step 420000
2 1.08995 6.06822e-07
4 0.944957 0
5 0.999956 5.60492e-06
6 109.47 0.000499585
---------------- Step 420000 ----- CPU = 1400.8997 (sec) ----------------
TotEng = -3342.6701 KinEng = 662.1957 Temp = 305.7150
PotEng = -4004.8657 E_bond = 1.6467 E_angle = 2.5987
E_dihed = 1.1463 E_impro = 0.0000 E_vdwl = 770.1435
E_coul = 14743.0877 E_long = -19523.4886 Press = 662.7588
Volume = 10813.6058
SHAKE stats (type/ave/delta) on step 425000
2 1.09001 1.06731e-06
4 0.945006 6.66134e-16
5 1.00001 5.73519e-06
6 109.47 0.000436467
---------------- Step 425000 ----- CPU = 1418.1609 (sec) ----------------
TotEng = -3390.2382 KinEng = 622.1198 Temp = 287.2133
PotEng = -4012.3580 E_bond = 0.2718 E_angle = 3.5510
E_dihed = 0.1512 E_impro = 0.0000 E_vdwl = 741.6027
E_coul = 14765.9406 E_long = -19523.8753 Press = -397.8047
Volume = 10895.9889
SHAKE stats (type/ave/delta) on step 430000
2 1.08991 5.78176e-07
4 0.944923 0
5 0.999919 4.33668e-06
6 109.47 0.000456808
---------------- Step 430000 ----- CPU = 1435.2264 (sec) ----------------
TotEng = -3393.3257 KinEng = 623.1686 Temp = 287.6974
PotEng = -4016.4943 E_bond = 0.0060 E_angle = 4.2521
E_dihed = 1.0972 E_impro = 0.0000 E_vdwl = 754.9174
E_coul = 14746.1825 E_long = -19522.9496 Press = -51.1085
Volume = 10880.4527
SHAKE stats (type/ave/delta) on step 435000
2 1.08999 9.29352e-07
4 0.944989 0
5 0.99999 4.32397e-06
6 109.47 0.000454042
---------------- Step 435000 ----- CPU = 1452.2772 (sec) ----------------
TotEng = -3347.3481 KinEng = 652.1489 Temp = 301.0767
PotEng = -3999.4969 E_bond = 1.0698 E_angle = 3.3082
E_dihed = 1.1117 E_impro = 0.0000 E_vdwl = 781.8085
E_coul = 14737.4645 E_long = -19524.2597 Press = 545.6903
Volume = 10808.3791
SHAKE stats (type/ave/delta) on step 440000
2 1.08999 9.15212e-07
4 0.944993 0
5 0.999994 8.61666e-06
6 109.47 0.000549382
---------------- Step 440000 ----- CPU = 1469.0591 (sec) ----------------
TotEng = -3370.0299 KinEng = 650.4285 Temp = 300.2825
PotEng = -4020.4584 E_bond = 1.1808 E_angle = 3.9673
E_dihed = 2.7690 E_impro = 0.0000 E_vdwl = 753.1585
E_coul = 14740.6407 E_long = -19522.1747 Press = -175.5310
Volume = 10997.6450
SHAKE stats (type/ave/delta) on step 445000
2 1.0899 4.92689e-08
4 0.944912 0
5 0.999907 4.42843e-06
6 109.47 0.000350105
---------------- Step 445000 ----- CPU = 1486.3177 (sec) ----------------
TotEng = -3431.4568 KinEng = 637.3101 Temp = 294.2262
PotEng = -4068.7670 E_bond = 0.5773 E_angle = 4.6647
E_dihed = 0.5318 E_impro = 0.0000 E_vdwl = 842.7847
E_coul = 14609.6143 E_long = -19526.9397 Press = 896.6420
Volume = 10913.2081
SHAKE stats (type/ave/delta) on step 450000
2 1.09001 2.71028e-06
4 0.945004 0
5 1.00001 7.33031e-06
6 109.47 0.000592013
---------------- Step 450000 ----- CPU = 1503.3936 (sec) ----------------
TotEng = -3357.8457 KinEng = 672.7443 Temp = 310.5850
PotEng = -4030.5900 E_bond = 0.5015 E_angle = 5.6604
E_dihed = 0.8723 E_impro = 0.0000 E_vdwl = 724.2378
E_coul = 14762.9363 E_long = -19524.7983 Press = -438.5461
Volume = 10701.3685
SHAKE stats (type/ave/delta) on step 455000
2 1.09009 8.88855e-07
4 0.945074 0
5 1.00008 5.59272e-06
6 109.47 0.000482408
---------------- Step 455000 ----- CPU = 1520.1883 (sec) ----------------
TotEng = -3417.0352 KinEng = 618.1849 Temp = 285.3966
PotEng = -4035.2201 E_bond = 0.2009 E_angle = 4.2584
E_dihed = 0.2602 E_impro = 0.0000 E_vdwl = 740.6779
E_coul = 14743.4611 E_long = -19524.0786 Press = -404.5270
Volume = 10896.3826
SHAKE stats (type/ave/delta) on step 460000
2 1.08995 3.23681e-06
4 0.944956 0
5 0.999954 6.5967e-06
6 109.47 0.000550404
---------------- Step 460000 ----- CPU = 1536.8529 (sec) ----------------
TotEng = -3429.9728 KinEng = 639.4982 Temp = 295.2363
PotEng = -4069.4711 E_bond = 0.2252 E_angle = 8.7515
E_dihed = 1.0502 E_impro = 0.0000 E_vdwl = 741.2107
E_coul = 14703.3123 E_long = -19524.0210 Press = -599.8092
Volume = 10852.9270
SHAKE stats (type/ave/delta) on step 465000
2 1.09001 3.26702e-07
4 0.945009 0
5 1.00001 3.98256e-06
6 109.47 0.000347361
---------------- Step 465000 ----- CPU = 1553.6261 (sec) ----------------
TotEng = -3396.1531 KinEng = 638.3398 Temp = 294.7015
PotEng = -4034.4929 E_bond = 0.4798 E_angle = 6.5089
E_dihed = 0.1084 E_impro = 0.0000 E_vdwl = 811.2719
E_coul = 14672.3552 E_long = -19525.2170 Press = 965.9626
Volume = 10801.5903
SHAKE stats (type/ave/delta) on step 470000
2 1.09001 1.02709e-06
4 0.94501 0
5 1.00001 6.23374e-06
6 109.47 0.000556454
---------------- Step 470000 ----- CPU = 1570.2776 (sec) ----------------
TotEng = -3439.0759 KinEng = 631.4943 Temp = 291.5412
PotEng = -4070.5702 E_bond = 0.1215 E_angle = 4.7027
E_dihed = 0.3742 E_impro = 0.0000 E_vdwl = 792.3427
E_coul = 14658.2959 E_long = -19526.4072 Press = 370.3188
Volume = 10786.9617
SHAKE stats (type/ave/delta) on step 475000
2 1.08993 1.64749e-06
4 0.94494 0
5 0.999937 6.95141e-06
6 109.47 0.000777176
---------------- Step 475000 ----- CPU = 1586.9323 (sec) ----------------
TotEng = -3370.0810 KinEng = 641.5207 Temp = 296.1700
PotEng = -4011.6017 E_bond = 0.1605 E_angle = 4.3252
E_dihed = 2.8585 E_impro = 0.0000 E_vdwl = 803.8742
E_coul = 14698.9386 E_long = -19521.7586 Press = 711.0633
Volume = 11020.9659
SHAKE stats (type/ave/delta) on step 480000
2 1.09001 2.96347e-07
4 0.945012 0
5 1.00001 3.68444e-06
6 109.47 0.000387062
---------------- Step 480000 ----- CPU = 1603.6475 (sec) ----------------
TotEng = -3326.0508 KinEng = 657.2689 Temp = 303.4405
PotEng = -3983.3197 E_bond = 0.3373 E_angle = 5.2392
E_dihed = 0.4116 E_impro = 0.0000 E_vdwl = 741.6009
E_coul = 14792.6470 E_long = -19523.5559 Press = -174.9075
Volume = 10971.8890
SHAKE stats (type/ave/delta) on step 485000
2 1.09003 1.52518e-06
4 0.945022 0
5 1.00002 4.95675e-06
6 109.47 0.000458824
---------------- Step 485000 ----- CPU = 1620.4555 (sec) ----------------
TotEng = -3370.9165 KinEng = 644.8641 Temp = 297.7136
PotEng = -4015.7806 E_bond = 0.8026 E_angle = 5.3537
E_dihed = 3.0510 E_impro = 0.0000 E_vdwl = 778.5588
E_coul = 14719.5251 E_long = -19523.0718 Press = 417.6082
Volume = 10877.4888
SHAKE stats (type/ave/delta) on step 490000
2 1.08989 1.51165e-06
4 0.944906 0
5 0.999901 4.55963e-06
6 109.47 0.000464789
---------------- Step 490000 ----- CPU = 1637.4896 (sec) ----------------
TotEng = -3377.0790 KinEng = 644.1970 Temp = 297.4056
PotEng = -4021.2760 E_bond = 0.0464 E_angle = 6.1495
E_dihed = 1.1580 E_impro = 0.0000 E_vdwl = 801.7749
E_coul = 14694.2582 E_long = -19524.6630 Press = 749.2262
Volume = 10936.5783
SHAKE stats (type/ave/delta) on step 495000
2 1.08997 6.66632e-07
4 0.944971 0
5 0.999971 4.26714e-06
6 109.47 0.000359576
---------------- Step 495000 ----- CPU = 1654.8603 (sec) ----------------
TotEng = -3330.0378 KinEng = 648.1560 Temp = 299.2334
PotEng = -3978.1939 E_bond = 0.3641 E_angle = 4.4694
E_dihed = 0.2110 E_impro = 0.0000 E_vdwl = 740.7256
E_coul = 14797.6664 E_long = -19521.6304 Press = -122.9939
Volume = 11068.0287
SHAKE stats (type/ave/delta) on step 500000
2 1.09002 3.6892e-06
4 0.945011 0
5 1.00002 1.68297e-05
6 109.47 0.000959669
---------------- Step 500000 ----- CPU = 1672.0135 (sec) ----------------
TotEng = -3393.0723 KinEng = 648.4887 Temp = 299.3870
PotEng = -4041.5610 E_bond = 0.4871 E_angle = 3.9903
E_dihed = 0.0887 E_impro = 0.0000 E_vdwl = 759.9683
E_coul = 14717.4403 E_long = -19523.5357 Press = -869.1048
Volume = 11214.0144
SHAKE stats (type/ave/delta) on step 505000
2 1.08998 1.27946e-06
4 0.944983 0
5 0.999983 7.92992e-06
6 109.47 0.000868958
---------------- Step 505000 ----- CPU = 1688.1110 (sec) ----------------
TotEng = -3382.3634 KinEng = 680.5425 Temp = 314.1852
PotEng = -4062.9059 E_bond = 1.0808 E_angle = 4.2784
E_dihed = 0.4004 E_impro = 0.0000 E_vdwl = 724.0884
E_coul = 14735.1967 E_long = -19527.9505 Press = -871.1084
Volume = 10886.5091
SHAKE stats (type/ave/delta) on step 510000
2 1.09006 7.81721e-07
4 0.945051 0
5 1.00005 6.37118e-06
6 109.47 0.000622826
---------------- Step 510000 ----- CPU = 1703.9081 (sec) ----------------
TotEng = -3393.8284 KinEng = 632.9900 Temp = 292.2317
PotEng = -4026.8184 E_bond = 0.7866 E_angle = 3.5353
E_dihed = 0.3177 E_impro = 0.0000 E_vdwl = 797.6889
E_coul = 14691.9942 E_long = -19521.1411 Press = 406.8740
Volume = 11070.4658
SHAKE stats (type/ave/delta) on step 515000
2 1.08992 1.14244e-06
4 0.944931 0
5 0.999927 5.20337e-06
6 109.47 0.000535923
---------------- Step 515000 ----- CPU = 1719.5190 (sec) ----------------
TotEng = -3407.7412 KinEng = 662.6632 Temp = 305.9309
PotEng = -4070.4044 E_bond = 0.2972 E_angle = 5.1339
E_dihed = 1.2970 E_impro = 0.0000 E_vdwl = 784.7618
E_coul = 14663.5895 E_long = -19525.4838 Press = -16.6519
Volume = 10875.8599
SHAKE stats (type/ave/delta) on step 520000
2 1.0899 2.20884e-06
4 0.944913 0
5 0.999909 6.78812e-06
6 109.47 0.000683026
---------------- Step 520000 ----- CPU = 1735.3256 (sec) ----------------
TotEng = -3455.8176 KinEng = 624.6776 Temp = 288.3941
PotEng = -4080.4953 E_bond = 0.5049 E_angle = 3.1651
E_dihed = 0.4036 E_impro = 0.0000 E_vdwl = 784.8227
E_coul = 14654.2418 E_long = -19523.6334 Press = -350.5367
Volume = 10947.0154
SHAKE stats (type/ave/delta) on step 525000
2 1.08995 1.47469e-06
4 0.944959 0
5 0.999957 7.67192e-06
6 109.47 0.000662299
---------------- Step 525000 ----- CPU = 1751.1576 (sec) ----------------
TotEng = -3443.7886 KinEng = 624.5098 Temp = 288.3167
PotEng = -4068.2984 E_bond = 0.0455 E_angle = 4.5661
E_dihed = 0.3720 E_impro = 0.0000 E_vdwl = 794.2425
E_coul = 14658.4947 E_long = -19526.0193 Press = -192.0671
Volume = 11074.0206
SHAKE stats (type/ave/delta) on step 530000
2 1.08999 7.32769e-07
4 0.944988 0
5 0.999989 5.54523e-06
6 109.47 0.000441393
---------------- Step 530000 ----- CPU = 1768.1368 (sec) ----------------
TotEng = -3419.8957 KinEng = 620.0495 Temp = 286.2575
PotEng = -4039.9451 E_bond = 2.3578 E_angle = 3.0514
E_dihed = 0.8041 E_impro = 0.0000 E_vdwl = 874.6601
E_coul = 14604.2936 E_long = -19525.1122 Press = 2316.7030
Volume = 10809.7855
SHAKE stats (type/ave/delta) on step 535000
2 1.08987 2.79455e-06
4 0.944888 0
5 0.999881 8.60595e-06
6 109.47 0.000728732
---------------- Step 535000 ----- CPU = 1785.1528 (sec) ----------------
TotEng = -3306.7571 KinEng = 677.8057 Temp = 312.9217
PotEng = -3984.5628 E_bond = 0.0183 E_angle = 3.3556
E_dihed = 1.3503 E_impro = 0.0000 E_vdwl = 781.2852
E_coul = 14755.4618 E_long = -19526.0340 Press = 924.5610
Volume = 10864.5960
SHAKE stats (type/ave/delta) on step 540000
2 1.08997 4.26147e-07
4 0.944976 0
5 0.999975 6.15011e-06
6 109.47 0.000487554
---------------- Step 540000 ----- CPU = 1802.1999 (sec) ----------------
TotEng = -3374.9598 KinEng = 649.0543 Temp = 299.6481
PotEng = -4024.0141 E_bond = 0.6901 E_angle = 3.1557
E_dihed = 0.3464 E_impro = 0.0000 E_vdwl = 782.0326
E_coul = 14713.7595 E_long = -19523.9984 Press = 311.4259
Volume = 10873.6537
SHAKE stats (type/ave/delta) on step 545000
2 1.09008 2.7972e-06
4 0.945069 0
5 1.00007 8.42275e-06
6 109.47 0.000729401
---------------- Step 545000 ----- CPU = 1819.2000 (sec) ----------------
TotEng = -3363.2827 KinEng = 643.8556 Temp = 297.2480
PotEng = -4007.1383 E_bond = 0.6162 E_angle = 4.1576
E_dihed = 1.9247 E_impro = 0.0000 E_vdwl = 777.0079
E_coul = 14733.6089 E_long = -19524.4534 Press = 137.1874
Volume = 11001.8032
SHAKE stats (type/ave/delta) on step 550000
2 1.08981 5.80618e-07
4 0.944839 0
5 0.99983 3.9528e-06
6 109.47 0.000373209
---------------- Step 550000 ----- CPU = 1836.4762 (sec) ----------------
TotEng = -3457.9358 KinEng = 634.4982 Temp = 292.9280
PotEng = -4092.4340 E_bond = 0.2718 E_angle = 5.1544
E_dihed = 0.8334 E_impro = 0.0000 E_vdwl = 733.0731
E_coul = 14693.5660 E_long = -19525.3326 Press = -1356.9833
Volume = 11036.1128
SHAKE stats (type/ave/delta) on step 555000
2 1.08993 1.83051e-06
4 0.944942 0
5 0.999939 4.04421e-06
6 109.47 0.000404012
---------------- Step 555000 ----- CPU = 1853.8428 (sec) ----------------
TotEng = -3419.3223 KinEng = 638.6669 Temp = 294.8525
PotEng = -4057.9892 E_bond = 0.3750 E_angle = 2.8854
E_dihed = 0.7681 E_impro = 0.0000 E_vdwl = 826.5958
E_coul = 14636.9528 E_long = -19525.5664 Press = 1086.7927
Volume = 10871.5024
SHAKE stats (type/ave/delta) on step 560000
2 1.08998 9.19455e-07
4 0.944979 0
5 0.999979 4.12021e-06
6 109.47 0.000432057
---------------- Step 560000 ----- CPU = 1871.1901 (sec) ----------------
TotEng = -3412.1027 KinEng = 642.1783 Temp = 296.4737
PotEng = -4054.2810 E_bond = 0.4458 E_angle = 2.0328
E_dihed = 1.5502 E_impro = 0.0000 E_vdwl = 756.7921
E_coul = 14710.0991 E_long = -19525.2009 Press = -25.7503
Volume = 10669.8619
SHAKE stats (type/ave/delta) on step 565000
2 1.09007 1.28648e-06
4 0.945058 0
5 1.00006 1.0484e-05
6 109.47 0.000888594
---------------- Step 565000 ----- CPU = 1888.3530 (sec) ----------------
TotEng = -3385.3111 KinEng = 636.3873 Temp = 293.8001
PotEng = -4021.6984 E_bond = 0.6260 E_angle = 3.5896
E_dihed = 0.5828 E_impro = 0.0000 E_vdwl = 748.9134
E_coul = 14746.6855 E_long = -19522.0957 Press = -47.0357
Volume = 10785.4215
SHAKE stats (type/ave/delta) on step 570000
2 1.08995 8.03426e-07
4 0.944958 1.44329e-15
5 0.999956 8.12303e-06
6 109.47 0.000612885
---------------- Step 570000 ----- CPU = 1905.5694 (sec) ----------------
TotEng = -3373.4685 KinEng = 651.4872 Temp = 300.7713
PotEng = -4024.9557 E_bond = 0.1310 E_angle = 2.3577
E_dihed = 0.5990 E_impro = 0.0000 E_vdwl = 762.4715
E_coul = 14735.2187 E_long = -19525.7336 Press = -428.7381
Volume = 11129.0028
SHAKE stats (type/ave/delta) on step 575000
2 1.09004 6.0499e-07
4 0.945037 0
5 1.00004 3.81811e-06
6 109.47 0.000461844
---------------- Step 575000 ----- CPU = 1922.8349 (sec) ----------------
TotEng = -3385.8465 KinEng = 656.0085 Temp = 302.8586
PotEng = -4041.8550 E_bond = 0.1710 E_angle = 7.1030
E_dihed = 0.4709 E_impro = 0.0000 E_vdwl = 773.4015
E_coul = 14704.3124 E_long = -19527.3138 Press = -141.5534
Volume = 11005.0281
SHAKE stats (type/ave/delta) on step 580000
2 1.09015 1.80916e-06
4 0.945128 0
5 1.00014 6.76263e-06
6 109.47 0.000668751
---------------- Step 580000 ----- CPU = 1939.3978 (sec) ----------------
TotEng = -3406.0555 KinEng = 636.5984 Temp = 293.8976
PotEng = -4042.6540 E_bond = 0.5673 E_angle = 5.7173
E_dihed = 1.4719 E_impro = 0.0000 E_vdwl = 798.5427
E_coul = 14673.3396 E_long = -19522.2928 Press = 517.7641
Volume = 10893.5510
SHAKE stats (type/ave/delta) on step 585000
2 1.08999 1.43827e-06
4 0.944995 0
5 0.999994 6.87023e-06
6 109.47 0.000455201
---------------- Step 585000 ----- CPU = 1956.5357 (sec) ----------------
TotEng = -3359.6348 KinEng = 638.8281 Temp = 294.9269
PotEng = -3998.4628 E_bond = 0.2231 E_angle = 3.0225
E_dihed = 0.9528 E_impro = 0.0000 E_vdwl = 727.3115
E_coul = 14793.4471 E_long = -19523.4199 Press = -726.9474
Volume = 11112.4710
SHAKE stats (type/ave/delta) on step 590000
2 1.08995 4.45304e-06
4 0.94496 0
5 0.999959 8.51957e-06
6 109.47 0.000744028
---------------- Step 590000 ----- CPU = 1973.4890 (sec) ----------------
TotEng = -3353.6447 KinEng = 654.1609 Temp = 302.0056
PotEng = -4007.8056 E_bond = 0.4431 E_angle = 5.2678
E_dihed = 2.6987 E_impro = 0.0000 E_vdwl = 774.9805
E_coul = 14733.0767 E_long = -19524.2723 Press = -187.5332
Volume = 11232.5645
SHAKE stats (type/ave/delta) on step 595000
2 1.09003 3.59692e-06
4 0.945029 0
5 1.00003 9.62297e-06
6 109.47 0.00101026
---------------- Step 595000 ----- CPU = 1990.4544 (sec) ----------------
TotEng = -3427.0144 KinEng = 644.9055 Temp = 297.7327
PotEng = -4071.9199 E_bond = 0.3055 E_angle = 3.2346
E_dihed = 0.1120 E_impro = 0.0000 E_vdwl = 790.5445
E_coul = 14659.7794 E_long = -19525.8958 Press = -21.9216
Volume = 10885.9795
SHAKE stats (type/ave/delta) on step 600000
2 1.09002 3.63464e-07
4 0.945017 0
5 1.00002 3.89083e-06
6 109.47 0.000378641
---------------- Step 600000 ----- CPU = 2007.4001 (sec) ----------------
TotEng = -3391.8244 KinEng = 641.2314 Temp = 296.0365
PotEng = -4033.0558 E_bond = 0.1273 E_angle = 5.1785
E_dihed = 0.4577 E_impro = 0.0000 E_vdwl = 780.4353
E_coul = 14706.0186 E_long = -19525.2731 Press = 53.8015
Volume = 11026.1352
SHAKE stats (type/ave/delta) on step 605000
2 1.08997 3.89215e-06
4 0.944979 0
5 0.999977 1.04308e-05
6 109.47 0.000948888
---------------- Step 605000 ----- CPU = 2024.2041 (sec) ----------------
TotEng = -3332.6348 KinEng = 658.7212 Temp = 304.1110
PotEng = -3991.3559 E_bond = 0.7185 E_angle = 4.9603
E_dihed = 0.6309 E_impro = 0.0000 E_vdwl = 799.9139
E_coul = 14726.6715 E_long = -19524.2511 Press = 1421.2980
Volume = 10765.9404
SHAKE stats (type/ave/delta) on step 610000
2 1.09007 1.00772e-06
4 0.945059 0
5 1.00006 6.84919e-06
6 109.47 0.000609613
---------------- Step 610000 ----- CPU = 2040.6367 (sec) ----------------
TotEng = -3382.2400 KinEng = 632.9158 Temp = 292.1974
PotEng = -4015.1558 E_bond = 1.1332 E_angle = 4.3723
E_dihed = 0.8049 E_impro = 0.0000 E_vdwl = 758.1861
E_coul = 14743.1371 E_long = -19522.7894 Press = -295.5942
Volume = 10964.7547
SHAKE stats (type/ave/delta) on step 615000
2 1.09016 9.04182e-08
4 0.945138 0
5 1.00015 3.61485e-06
6 109.47 0.000350307
---------------- Step 615000 ----- CPU = 2057.1857 (sec) ----------------
TotEng = -3361.7780 KinEng = 645.3683 Temp = 297.9464
PotEng = -4007.1463 E_bond = 0.1831 E_angle = 6.2125
E_dihed = 0.5802 E_impro = 0.0000 E_vdwl = 772.8743
E_coul = 14736.0904 E_long = -19523.0867 Press = 226.2977
Volume = 11037.1669
SHAKE stats (type/ave/delta) on step 620000
2 1.09005 4.00626e-06
4 0.945042 0
5 1.00004 1.11813e-05
6 109.47 0.000854289
---------------- Step 620000 ----- CPU = 2073.8164 (sec) ----------------
TotEng = -3390.9219 KinEng = 644.1474 Temp = 297.3827
PotEng = -4035.0693 E_bond = 2.4789 E_angle = 5.3080
E_dihed = 0.3232 E_impro = 0.0000 E_vdwl = 795.5821
E_coul = 14683.8181 E_long = -19522.5797 Press = 477.6736
Volume = 10758.6400
SHAKE stats (type/ave/delta) on step 625000
2 1.08993 9.01572e-07
4 0.944943 0
5 0.99994 5.88495e-06
6 109.47 0.000459987
---------------- Step 625000 ----- CPU = 2090.3563 (sec) ----------------
TotEng = -3341.4003 KinEng = 658.0705 Temp = 303.8106
PotEng = -3999.4707 E_bond = 0.0879 E_angle = 4.1536
E_dihed = 0.3626 E_impro = 0.0000 E_vdwl = 763.3885
E_coul = 14756.3052 E_long = -19523.7685 Press = 263.9200
Volume = 11048.0377
SHAKE stats (type/ave/delta) on step 630000
2 1.09008 4.0552e-07
4 0.945067 0
5 1.00007 3.80097e-06
6 109.47 0.000373687
---------------- Step 630000 ----- CPU = 2106.1499 (sec) ----------------
TotEng = -3383.3076 KinEng = 661.2133 Temp = 305.2615
PotEng = -4044.5209 E_bond = 0.7228 E_angle = 5.3979
E_dihed = 0.1487 E_impro = 0.0000 E_vdwl = 726.9963
E_coul = 14746.7355 E_long = -19524.5222 Press = -735.9769
Volume = 10971.2497
SHAKE stats (type/ave/delta) on step 635000
2 1.08995 4.83585e-07
4 0.944955 0
5 0.999953 5.20233e-06
6 109.47 0.000442198
---------------- Step 635000 ----- CPU = 2121.9950 (sec) ----------------
TotEng = -3381.1018 KinEng = 632.0386 Temp = 291.7924
PotEng = -4013.1404 E_bond = 0.4550 E_angle = 3.7050
E_dihed = 0.9980 E_impro = 0.0000 E_vdwl = 762.5608
E_coul = 14742.8332 E_long = -19523.6924 Press = 501.0542
Volume = 10581.4404
SHAKE stats (type/ave/delta) on step 640000
2 1.09004 1.10029e-06
4 0.945034 0
5 1.00004 4.68367e-06
6 109.47 0.000418042
---------------- Step 640000 ----- CPU = 2137.3850 (sec) ----------------
TotEng = -3433.7665 KinEng = 632.5628 Temp = 292.0344
PotEng = -4066.3293 E_bond = 1.1181 E_angle = 3.7478
E_dihed = 0.1054 E_impro = 0.0000 E_vdwl = 771.5090
E_coul = 14681.4695 E_long = -19524.2791 Press = -350.4283
Volume = 10977.4857
SHAKE stats (type/ave/delta) on step 645000
2 1.08999 1.14258e-06
4 0.94499 0
5 0.99999 4.84649e-06
6 109.47 0.000514074
---------------- Step 645000 ----- CPU = 2153.6321 (sec) ----------------
TotEng = -3392.8217 KinEng = 613.8882 Temp = 283.4130
PotEng = -4006.7098 E_bond = 0.5503 E_angle = 1.9460
E_dihed = 0.0171 E_impro = 0.0000 E_vdwl = 740.4303
E_coul = 14775.0338 E_long = -19524.6874 Press = -960.3374
Volume = 11162.0216
SHAKE stats (type/ave/delta) on step 650000
2 1.08999 1.18795e-06
4 0.944989 0
5 0.99999 8.62951e-06
6 109.47 0.000665256
---------------- Step 650000 ----- CPU = 2169.7838 (sec) ----------------
TotEng = -3379.8869 KinEng = 680.5795 Temp = 314.2023
PotEng = -4060.4664 E_bond = 0.3250 E_angle = 3.1568
E_dihed = 1.0308 E_impro = 0.0000 E_vdwl = 743.1038
E_coul = 14714.6850 E_long = -19522.7677 Press = -651.4285
Volume = 10871.1094
SHAKE stats (type/ave/delta) on step 655000
2 1.08993 1.16214e-06
4 0.944939 0
5 0.999936 3.75661e-06
6 109.47 0.000391245
---------------- Step 655000 ----- CPU = 2187.1735 (sec) ----------------
TotEng = -3338.2694 KinEng = 655.0226 Temp = 302.4035
PotEng = -3993.2920 E_bond = 1.0948 E_angle = 3.2623
E_dihed = 0.0786 E_impro = 0.0000 E_vdwl = 761.5168
E_coul = 14764.4705 E_long = -19523.7150 Press = -200.2034
Volume = 11230.5996
SHAKE stats (type/ave/delta) on step 660000
2 1.09006 9.54499e-07
4 0.945054 0
5 1.00006 3.83511e-06
6 109.47 0.0003994
---------------- Step 660000 ----- CPU = 2204.2673 (sec) ----------------
TotEng = -3299.2721 KinEng = 670.4007 Temp = 309.5030
PotEng = -3969.6728 E_bond = 0.4709 E_angle = 4.7160
E_dihed = 0.2331 E_impro = 0.0000 E_vdwl = 760.6538
E_coul = 14787.7774 E_long = -19523.5240 Press = 521.5078
Volume = 10878.0820
SHAKE stats (type/ave/delta) on step 665000
2 1.09001 3.96802e-06
4 0.945013 0
5 1.00001 1.1595e-05
6 109.47 0.000781327
---------------- Step 665000 ----- CPU = 2221.1573 (sec) ----------------
TotEng = -3373.2611 KinEng = 638.1207 Temp = 294.6004
PotEng = -4011.3819 E_bond = 0.3379 E_angle = 3.3448
E_dihed = 0.7986 E_impro = 0.0000 E_vdwl = 719.4718
E_coul = 14790.6900 E_long = -19526.0251 Press = -813.8978
Volume = 10903.4579
SHAKE stats (type/ave/delta) on step 670000
2 1.08997 1.27437e-06
4 0.94497 0
5 0.999969 5.07431e-06
6 109.47 0.000485576
---------------- Step 670000 ----- CPU = 2238.6731 (sec) ----------------
TotEng = -3394.9452 KinEng = 644.7915 Temp = 297.6801
PotEng = -4039.7367 E_bond = 0.1685 E_angle = 3.5506
E_dihed = 0.9383 E_impro = 0.0000 E_vdwl = 686.9271
E_coul = 14795.3221 E_long = -19526.6432 Press = -1718.8436
Volume = 10949.1526
SHAKE stats (type/ave/delta) on step 675000
2 1.08996 1.06636e-06
4 0.944962 0
5 0.999962 4.79586e-06
6 109.47 0.000694253
---------------- Step 675000 ----- CPU = 2256.0094 (sec) ----------------
TotEng = -3427.2262 KinEng = 637.3277 Temp = 294.2343
PotEng = -4064.5539 E_bond = 0.9837 E_angle = 4.0225
E_dihed = 0.5557 E_impro = 0.0000 E_vdwl = 781.5461
E_coul = 14672.7785 E_long = -19524.4403 Press = 380.2276
Volume = 10761.0599
SHAKE stats (type/ave/delta) on step 680000
2 1.0901 6.73787e-07
4 0.945088 0
5 1.00009 4.88273e-06
6 109.47 0.000451222
---------------- Step 680000 ----- CPU = 2273.4247 (sec) ----------------
TotEng = -3417.4682 KinEng = 659.9508 Temp = 304.6786
PotEng = -4077.4190 E_bond = 0.1560 E_angle = 3.6896
E_dihed = 0.2875 E_impro = 0.0000 E_vdwl = 756.6546
E_coul = 14686.9923 E_long = -19525.1990 Press = -515.7447
Volume = 10829.5186
SHAKE stats (type/ave/delta) on step 685000
2 1.09 1.84605e-06
4 0.944997 0
5 0.999999 8.12759e-06
6 109.47 0.00065012
---------------- Step 685000 ----- CPU = 2291.0383 (sec) ----------------
TotEng = -3451.6837 KinEng = 636.0240 Temp = 293.6324
PotEng = -4087.7077 E_bond = 1.2157 E_angle = 3.2001
E_dihed = 1.7698 E_impro = 0.0000 E_vdwl = 811.7225
E_coul = 14618.0671 E_long = -19523.6830 Press = 669.7807
Volume = 10731.7311
SHAKE stats (type/ave/delta) on step 690000
2 1.08991 1.50339e-06
4 0.94492 0
5 0.999917 9.70959e-06
6 109.47 0.000637995
---------------- Step 690000 ----- CPU = 2308.0911 (sec) ----------------
TotEng = -3392.3814 KinEng = 653.6006 Temp = 301.7469
PotEng = -4045.9820 E_bond = 1.5704 E_angle = 6.1084
E_dihed = 1.8420 E_impro = 0.0000 E_vdwl = 784.8589
E_coul = 14682.6936 E_long = -19523.0554 Press = -143.9003
Volume = 11058.3179
SHAKE stats (type/ave/delta) on step 695000
2 1.08999 6.68906e-06
4 0.944995 0
5 0.999996 1.04656e-05
6 109.47 0.000847128
---------------- Step 695000 ----- CPU = 2325.0785 (sec) ----------------
TotEng = -3375.1354 KinEng = 652.8897 Temp = 301.4188
PotEng = -4028.0252 E_bond = 0.7906 E_angle = 5.7754
E_dihed = 1.2712 E_impro = 0.0000 E_vdwl = 760.3818
E_coul = 14725.8304 E_long = -19522.0746 Press = -378.1877
Volume = 11101.4550
SHAKE stats (type/ave/delta) on step 700000
2 1.09011 4.7823e-07
4 0.945096 0
5 1.0001 4.75318e-06
6 109.47 0.000483187
---------------- Step 700000 ----- CPU = 2342.2721 (sec) ----------------
TotEng = -3410.3445 KinEng = 672.1026 Temp = 310.2887
PotEng = -4082.4471 E_bond = 2.0874 E_angle = 4.2979
E_dihed = 0.1582 E_impro = 0.0000 E_vdwl = 782.6019
E_coul = 14653.6061 E_long = -19525.1985 Press = -301.4008
Volume = 10879.6530
SHAKE stats (type/ave/delta) on step 705000
2 1.08987 2.76545e-06
4 0.944889 0
5 0.999883 7.75452e-06
6 109.47 0.00060266
---------------- Step 705000 ----- CPU = 2359.4334 (sec) ----------------
TotEng = -3375.0050 KinEng = 636.1284 Temp = 293.6806
PotEng = -4011.1334 E_bond = 0.0391 E_angle = 5.9031
E_dihed = 0.8404 E_impro = 0.0000 E_vdwl = 707.9153
E_coul = 14800.1424 E_long = -19525.9735 Press = -1152.7971
Volume = 10996.2518
SHAKE stats (type/ave/delta) on step 710000
2 1.09 1.47497e-06
4 0.944999 3.33067e-16
5 1 6.35816e-06
6 109.47 0.000476458
---------------- Step 710000 ----- CPU = 2376.5990 (sec) ----------------
TotEng = -3404.5250 KinEng = 657.6858 Temp = 303.6330
PotEng = -4062.2108 E_bond = 0.0930 E_angle = 8.0852
E_dihed = 0.9411 E_impro = 0.0000 E_vdwl = 833.4096
E_coul = 14616.4197 E_long = -19521.1594 Press = 757.7900
Volume = 11008.2078
SHAKE stats (type/ave/delta) on step 715000
2 1.09004 2.7133e-07
4 0.945035 0
5 1.00004 5.0765e-06
6 109.47 0.000427261
---------------- Step 715000 ----- CPU = 2393.5160 (sec) ----------------
TotEng = -3383.0713 KinEng = 637.2468 Temp = 294.1969
PotEng = -4020.3181 E_bond = 0.5830 E_angle = 2.4103
E_dihed = 1.4641 E_impro = 0.0000 E_vdwl = 750.5715
E_coul = 14748.3732 E_long = -19523.7203 Press = -65.0236
Volume = 10945.8813
SHAKE stats (type/ave/delta) on step 720000
2 1.09005 1.08453e-06
4 0.945042 0
5 1.00005 5.24543e-06
6 109.47 0.000401172
---------------- Step 720000 ----- CPU = 2410.1948 (sec) ----------------
TotEng = -3419.3571 KinEng = 636.5518 Temp = 293.8761
PotEng = -4055.9089 E_bond = 1.7217 E_angle = 2.3594
E_dihed = 0.1587 E_impro = 0.0000 E_vdwl = 766.2898
E_coul = 14698.7625 E_long = -19525.2011 Press = -106.3371
Volume = 10795.2171
SHAKE stats (type/ave/delta) on step 725000
2 1.09004 8.60825e-07
4 0.945031 0
5 1.00003 4.46576e-06
6 109.47 0.000456992
---------------- Step 725000 ----- CPU = 2426.4733 (sec) ----------------
TotEng = -3356.1907 KinEng = 663.9835 Temp = 306.5404
PotEng = -4020.1742 E_bond = 0.5104 E_angle = 4.7678
E_dihed = 1.1409 E_impro = 0.0000 E_vdwl = 767.0581
E_coul = 14730.8143 E_long = -19524.4658 Press = 85.0776
Volume = 10900.5085
SHAKE stats (type/ave/delta) on step 730000
2 1.09006 6.22037e-07
4 0.945048 0
5 1.00005 4.52861e-06
6 109.47 0.000378751
---------------- Step 730000 ----- CPU = 2442.8504 (sec) ----------------
TotEng = -3415.5899 KinEng = 623.4666 Temp = 287.8350
PotEng = -4039.0566 E_bond = 0.0159 E_angle = 5.3281
E_dihed = 0.0947 E_impro = 0.0000 E_vdwl = 743.1674
E_coul = 14734.9287 E_long = -19522.5913 Press = -858.2383
Volume = 11061.5377
SHAKE stats (type/ave/delta) on step 735000
2 1.09003 6.53372e-07
4 0.945024 0
5 1.00003 4.10883e-06
6 109.47 0.000486168
---------------- Step 735000 ----- CPU = 2459.7634 (sec) ----------------
TotEng = -3353.3328 KinEng = 629.1624 Temp = 290.4646
PotEng = -3982.4952 E_bond = 1.2833 E_angle = 7.0045
E_dihed = 1.4477 E_impro = 0.0000 E_vdwl = 724.1212
E_coul = 14808.4403 E_long = -19524.7923 Press = -742.4345
Volume = 11034.2855
SHAKE stats (type/ave/delta) on step 740000
2 1.08995 4.91087e-06
4 0.944955 0
5 0.999954 8.21075e-06
6 109.47 0.000857949
---------------- Step 740000 ----- CPU = 2477.3163 (sec) ----------------
TotEng = -3399.5624 KinEng = 675.4637 Temp = 311.8405
PotEng = -4075.0261 E_bond = 1.5994 E_angle = 4.1828
E_dihed = 0.2443 E_impro = 0.0000 E_vdwl = 787.2512
E_coul = 14658.3599 E_long = -19526.6636 Press = 85.0082
Volume = 11023.3945
SHAKE stats (type/ave/delta) on step 745000
2 1.09007 8.63753e-07
4 0.945062 0
5 1.00007 5.29244e-06
6 109.47 0.000497228
---------------- Step 745000 ----- CPU = 2494.4263 (sec) ----------------
TotEng = -3446.4943 KinEng = 632.3081 Temp = 291.9169
PotEng = -4078.8024 E_bond = 0.2799 E_angle = 4.8706
E_dihed = 0.4296 E_impro = 0.0000 E_vdwl = 795.0044
E_coul = 14648.2099 E_long = -19527.5969 Press = -37.5579
Volume = 11018.5477
SHAKE stats (type/ave/delta) on step 750000
2 1.08998 3.37554e-06
4 0.944981 0
5 0.999981 9.77923e-06
6 109.47 0.000958666
---------------- Step 750000 ----- CPU = 2511.5783 (sec) ----------------
TotEng = -3313.2384 KinEng = 682.2871 Temp = 314.9906
PotEng = -3995.5254 E_bond = 0.0919 E_angle = 5.4825
E_dihed = 0.2428 E_impro = 0.0000 E_vdwl = 769.8103
E_coul = 14755.4440 E_long = -19526.5970 Press = -84.5914
Volume = 11181.0169
SHAKE stats (type/ave/delta) on step 755000
2 1.08997 5.38679e-07
4 0.94497 0
5 0.999969 3.76369e-06
6 109.47 0.000422756
---------------- Step 755000 ----- CPU = 2527.4648 (sec) ----------------
TotEng = -3355.1562 KinEng = 654.4692 Temp = 302.1480
PotEng = -4009.6253 E_bond = 0.3303 E_angle = 4.3375
E_dihed = 1.3029 E_impro = 0.0000 E_vdwl = 777.3543
E_coul = 14728.6470 E_long = -19521.5973 Press = 76.9401
Volume = 11221.9869
SHAKE stats (type/ave/delta) on step 760000
2 1.09 2.14549e-07
4 0.945 0
5 1 3.75182e-06
6 109.47 0.000424065
---------------- Step 760000 ----- CPU = 2543.4101 (sec) ----------------
TotEng = -3333.6318 KinEng = 623.1910 Temp = 287.7078
PotEng = -3956.8228 E_bond = 1.3506 E_angle = 2.7575
E_dihed = 0.2224 E_impro = 0.0000 E_vdwl = 728.6118
E_coul = 14835.1080 E_long = -19524.8732 Press = -451.9537
Volume = 11042.3242
SHAKE stats (type/ave/delta) on step 765000
2 1.0899 1.33506e-06
4 0.944912 0
5 0.999908 6.23788e-06
6 109.47 0.000479289
---------------- Step 765000 ----- CPU = 2559.4027 (sec) ----------------
TotEng = -3383.6365 KinEng = 650.8214 Temp = 300.4639
PotEng = -4034.4579 E_bond = 1.5394 E_angle = 3.5237
E_dihed = 0.2340 E_impro = 0.0000 E_vdwl = 719.2269
E_coul = 14765.3307 E_long = -19524.3127 Press = -1108.2565
Volume = 11071.9525
SHAKE stats (type/ave/delta) on step 770000
2 1.09 1.81888e-07
4 0.944996 0
5 0.999996 4.15705e-06
6 109.47 0.000368952
---------------- Step 770000 ----- CPU = 2575.2147 (sec) ----------------
TotEng = -3410.0422 KinEng = 624.6251 Temp = 288.3699
PotEng = -4034.6673 E_bond = 0.3836 E_angle = 3.7222
E_dihed = 1.1695 E_impro = 0.0000 E_vdwl = 798.7539
E_coul = 14686.2009 E_long = -19524.8974 Press = 859.7046
Volume = 10783.3247
SHAKE stats (type/ave/delta) on step 775000
2 1.08984 1.05707e-07
4 0.944864 1.44329e-15
5 0.999857 3.45067e-06
6 109.47 0.000365441
---------------- Step 775000 ----- CPU = 2591.1911 (sec) ----------------
TotEng = -3362.3490 KinEng = 638.2882 Temp = 294.6777
PotEng = -4000.6372 E_bond = 0.3050 E_angle = 3.3470
E_dihed = 0.1445 E_impro = 0.0000 E_vdwl = 768.7525
E_coul = 14751.2861 E_long = -19524.4724 Press = 529.0621
Volume = 10751.9570
SHAKE stats (type/ave/delta) on step 780000
2 1.09007 4.87174e-07
4 0.945064 0
5 1.00007 7.26359e-06
6 109.47 0.000449812
---------------- Step 780000 ----- CPU = 2608.5461 (sec) ----------------
TotEng = -3382.9031 KinEng = 660.2247 Temp = 304.8051
PotEng = -4043.1278 E_bond = 0.6095 E_angle = 5.4466
E_dihed = 1.0010 E_impro = 0.0000 E_vdwl = 747.3875
E_coul = 14726.4889 E_long = -19524.0614 Press = -172.6642
Volume = 10785.7032
SHAKE stats (type/ave/delta) on step 785000
2 1.09011 1.59697e-06
4 0.945096 0
5 1.0001 7.91446e-06
6 109.47 0.000673622
---------------- Step 785000 ----- CPU = 2625.7111 (sec) ----------------
TotEng = -3418.4403 KinEng = 641.3510 Temp = 296.0917
PotEng = -4059.7913 E_bond = 1.8450 E_angle = 2.7684
E_dihed = 0.8972 E_impro = 0.0000 E_vdwl = 755.0241
E_coul = 14703.2792 E_long = -19523.6052 Press = -545.3346
Volume = 10883.9931
SHAKE stats (type/ave/delta) on step 790000
2 1.09005 1.16873e-06
4 0.945041 0
5 1.00004 4.81891e-06
6 109.47 0.000768013
---------------- Step 790000 ----- CPU = 2642.8288 (sec) ----------------
TotEng = -3386.0782 KinEng = 640.2510 Temp = 295.5839
PotEng = -4026.3292 E_bond = 0.9437 E_angle = 2.9346
E_dihed = 0.5450 E_impro = 0.0000 E_vdwl = 770.5248
E_coul = 14724.5263 E_long = -19525.8036 Press = -71.9315
Volume = 11018.2590
SHAKE stats (type/ave/delta) on step 795000
2 1.08999 1.83724e-07
4 0.944995 0
5 0.999995 3.73724e-06
6 109.47 0.000374569
---------------- Step 795000 ----- CPU = 2659.7590 (sec) ----------------
TotEng = -3348.6060 KinEng = 688.1258 Temp = 317.6861
PotEng = -4036.7318 E_bond = 0.5016 E_angle = 4.9448
E_dihed = 0.8799 E_impro = 0.0000 E_vdwl = 749.3805
E_coul = 14733.5949 E_long = -19526.0334 Press = -220.4055
Volume = 10953.0332
SHAKE stats (type/ave/delta) on step 800000
2 1.09001 1.9673e-07
4 0.945005 0
5 1.00001 3.80442e-06
6 109.47 0.000371244
---------------- Step 800000 ----- CPU = 2676.7516 (sec) ----------------
TotEng = -3320.6269 KinEng = 655.3311 Temp = 302.5459
PotEng = -3975.9580 E_bond = 0.7558 E_angle = 5.6874
E_dihed = 2.3708 E_impro = 0.0000 E_vdwl = 728.9088
E_coul = 14809.3692 E_long = -19523.0500 Press = -340.5045
Volume = 10906.7727
SHAKE stats (type/ave/delta) on step 805000
2 1.08994 5.0155e-07
4 0.944952 0
5 0.999948 4.01737e-06
6 109.47 0.000351628
---------------- Step 805000 ----- CPU = 2693.9121 (sec) ----------------
TotEng = -3371.2581 KinEng = 666.3401 Temp = 307.6284
PotEng = -4037.5982 E_bond = 0.1205 E_angle = 3.1289
E_dihed = 0.3302 E_impro = 0.0000 E_vdwl = 767.6212
E_coul = 14715.2046 E_long = -19524.0036 Press = -131.4616
Volume = 10866.5170
SHAKE stats (type/ave/delta) on step 810000
2 1.08996 3.23673e-07
4 0.944968 0
5 0.999968 5.2336e-06
6 109.47 0.000385289
---------------- Step 810000 ----- CPU = 2710.7037 (sec) ----------------
TotEng = -3371.8048 KinEng = 632.4909 Temp = 292.0013
PotEng = -4004.2957 E_bond = 0.1565 E_angle = 3.2632
E_dihed = 0.4125 E_impro = 0.0000 E_vdwl = 727.5521
E_coul = 14790.8352 E_long = -19526.5152 Press = -929.4582
Volume = 11156.8704
SHAKE stats (type/ave/delta) on step 815000
2 1.09006 8.91726e-07
4 0.945055 0
5 1.00006 5.1861e-06
6 109.47 0.000512849
---------------- Step 815000 ----- CPU = 2727.9278 (sec) ----------------
TotEng = -3441.2663 KinEng = 616.8502 Temp = 284.7805
PotEng = -4058.1165 E_bond = 0.7135 E_angle = 3.4736
E_dihed = 0.2059 E_impro = 0.0000 E_vdwl = 824.1355
E_coul = 14636.4266 E_long = -19523.0718 Press = 860.4043
Volume = 10891.9198
SHAKE stats (type/ave/delta) on step 820000
2 1.08997 1.9261e-06
4 0.944975 0
5 0.999975 4.45756e-06
6 109.47 0.000452465
---------------- Step 820000 ----- CPU = 2744.4601 (sec) ----------------
TotEng = -3273.9058 KinEng = 663.6486 Temp = 306.3858
PotEng = -3937.5543 E_bond = 0.0470 E_angle = 6.7176
E_dihed = 0.1960 E_impro = 0.0000 E_vdwl = 749.9586
E_coul = 14828.1429 E_long = -19522.6164 Press = 816.1692
Volume = 10821.0429
SHAKE stats (type/ave/delta) on step 825000
2 1.08988 2.42198e-06
4 0.944893 0
5 0.999887 5.79325e-06
6 109.47 0.000688133
---------------- Step 825000 ----- CPU = 2761.1477 (sec) ----------------
TotEng = -3374.0886 KinEng = 649.3809 Temp = 299.7989
PotEng = -4023.4695 E_bond = 1.7012 E_angle = 5.1670
E_dihed = 0.1763 E_impro = 0.0000 E_vdwl = 767.4613
E_coul = 14723.8645 E_long = -19521.8400 Press = 188.6651
Volume = 10914.4137
SHAKE stats (type/ave/delta) on step 830000
2 1.0899 5.02601e-08
4 0.944911 0
5 0.999907 3.90004e-06
6 109.47 0.000337903
---------------- Step 830000 ----- CPU = 2777.8844 (sec) ----------------
TotEng = -3335.2220 KinEng = 688.2178 Temp = 317.7286
PotEng = -4023.4398 E_bond = 1.5671 E_angle = 2.3303
E_dihed = 1.0510 E_impro = 0.0000 E_vdwl = 781.8799
E_coul = 14711.6388 E_long = -19521.9070 Press = 314.9521
Volume = 11037.1557
SHAKE stats (type/ave/delta) on step 835000
2 1.08998 1.26348e-06
4 0.944986 0
5 0.999986 6.97983e-06
6 109.47 0.000581633
---------------- Step 835000 ----- CPU = 2794.5330 (sec) ----------------
TotEng = -3391.6733 KinEng = 635.1580 Temp = 293.2326
PotEng = -4026.8313 E_bond = 0.4038 E_angle = 2.3776
E_dihed = 1.4327 E_impro = 0.0000 E_vdwl = 718.3234
E_coul = 14775.7910 E_long = -19525.1598 Press = -815.8271
Volume = 10824.9083
SHAKE stats (type/ave/delta) on step 840000
2 1.09003 3.75577e-06
4 0.945021 0
5 1.00002 7.70419e-06
6 109.47 0.00101522
---------------- Step 840000 ----- CPU = 2811.1948 (sec) ----------------
TotEng = -3343.7422 KinEng = 664.9095 Temp = 306.9679
PotEng = -4008.6517 E_bond = 0.0434 E_angle = 3.0327
E_dihed = 0.4622 E_impro = 0.0000 E_vdwl = 717.4645
E_coul = 14792.0035 E_long = -19521.6580 Press = -930.1611
Volume = 11048.3198
SHAKE stats (type/ave/delta) on step 845000
2 1.09002 4.78412e-07
4 0.945013 0
5 1.00002 4.94694e-06
6 109.47 0.000422786
---------------- Step 845000 ----- CPU = 2827.9526 (sec) ----------------
TotEng = -3388.4628 KinEng = 662.8083 Temp = 305.9979
PotEng = -4051.2711 E_bond = 0.0072 E_angle = 6.0290
E_dihed = 1.0895 E_impro = 0.0000 E_vdwl = 800.2595
E_coul = 14664.1160 E_long = -19522.7722 Press = 220.8247
Volume = 11012.9080
SHAKE stats (type/ave/delta) on step 850000
2 1.08998 8.24369e-07
4 0.944985 0
5 0.999986 4.77486e-06
6 109.47 0.000576434
---------------- Step 850000 ----- CPU = 2844.6353 (sec) ----------------
TotEng = -3399.1144 KinEng = 645.8498 Temp = 298.1687
PotEng = -4044.9643 E_bond = 1.5629 E_angle = 5.0187
E_dihed = 0.3134 E_impro = 0.0000 E_vdwl = 729.6680
E_coul = 14742.0805 E_long = -19523.6080 Press = -823.9776
Volume = 10953.7009
SHAKE stats (type/ave/delta) on step 855000
2 1.08994 3.78168e-07
4 0.944952 0
5 0.99995 4.99195e-06
6 109.47 0.000402244
---------------- Step 855000 ----- CPU = 2861.7786 (sec) ----------------
TotEng = -3355.9374 KinEng = 660.9425 Temp = 305.1365
PotEng = -4016.8799 E_bond = 0.2145 E_angle = 4.5131
E_dihed = 0.5124 E_impro = 0.0000 E_vdwl = 768.7153
E_coul = 14733.7274 E_long = -19524.5626 Press = 176.7393
Volume = 10945.5303
SHAKE stats (type/ave/delta) on step 860000
2 1.08993 3.82538e-06
4 0.944937 0
5 0.999933 9.29777e-06
6 109.47 0.000683843
---------------- Step 860000 ----- CPU = 2879.4933 (sec) ----------------
TotEng = -3380.4679 KinEng = 674.2194 Temp = 311.2660
PotEng = -4054.6873 E_bond = 0.2493 E_angle = 3.4538
E_dihed = 2.2306 E_impro = 0.0000 E_vdwl = 786.3830
E_coul = 14676.3542 E_long = -19523.3582 Press = 302.3681
Volume = 10750.4872
SHAKE stats (type/ave/delta) on step 865000
2 1.08993 7.66382e-07
4 0.944942 0
5 0.99994 4.39248e-06
6 109.47 0.000399899
---------------- Step 865000 ----- CPU = 2896.4419 (sec) ----------------
TotEng = -3396.1616 KinEng = 648.8092 Temp = 299.5349
PotEng = -4044.9708 E_bond = 0.0861 E_angle = 2.9846
E_dihed = 1.1578 E_impro = 0.0000 E_vdwl = 827.3768
E_coul = 14648.7877 E_long = -19525.3639 Press = 1029.3324
Volume = 10982.3059
SHAKE stats (type/ave/delta) on step 870000
2 1.08999 5.35942e-07
4 0.944992 0
5 0.999993 4.1067e-06
6 109.47 0.000375542
---------------- Step 870000 ----- CPU = 2913.8423 (sec) ----------------
TotEng = -3366.4929 KinEng = 676.0949 Temp = 312.1319
PotEng = -4042.5878 E_bond = 0.1002 E_angle = 4.5305
E_dihed = 1.7458 E_impro = 0.0000 E_vdwl = 829.5263
E_coul = 14645.9688 E_long = -19524.4594 Press = 1053.0604
Volume = 10950.6117
SHAKE stats (type/ave/delta) on step 875000
2 1.09002 2.13218e-06
4 0.945013 0
5 1.00001 1.10822e-05
6 109.47 0.00102011
---------------- Step 875000 ----- CPU = 2930.8452 (sec) ----------------
TotEng = -3365.7521 KinEng = 655.6795 Temp = 302.7067
PotEng = -4021.4316 E_bond = 0.6889 E_angle = 5.0118
E_dihed = 1.0455 E_impro = 0.0000 E_vdwl = 803.3346
E_coul = 14694.9116 E_long = -19526.4239 Press = 1041.7591
Volume = 10772.7447
SHAKE stats (type/ave/delta) on step 880000
2 1.09 8.62648e-07
4 0.945 0
5 1 6.32997e-06
6 109.47 0.0003784
---------------- Step 880000 ----- CPU = 2946.2883 (sec) ----------------
TotEng = -3416.3368 KinEng = 660.8594 Temp = 305.0981
PotEng = -4077.1962 E_bond = 0.1186 E_angle = 6.3307
E_dihed = 0.3171 E_impro = 0.0000 E_vdwl = 787.1343
E_coul = 14655.6827 E_long = -19526.7795 Press = -52.1980
Volume = 10975.7571
SHAKE stats (type/ave/delta) on step 885000
2 1.09011 8.98832e-07
4 0.945096 0
5 1.0001 3.94661e-06
6 109.47 0.00043648
---------------- Step 885000 ----- CPU = 2961.8374 (sec) ----------------
TotEng = -3339.2835 KinEng = 652.5110 Temp = 301.2439
PotEng = -3991.7946 E_bond = 0.0835 E_angle = 3.3808
E_dihed = 0.5090 E_impro = 0.0000 E_vdwl = 743.3199
E_coul = 14782.5855 E_long = -19521.6734 Press = -360.8154
Volume = 11153.6926
SHAKE stats (type/ave/delta) on step 890000
2 1.09003 9.04918e-07
4 0.945027 0
5 1.00003 1.02931e-05
6 109.47 0.000772613
---------------- Step 890000 ----- CPU = 2977.4911 (sec) ----------------
TotEng = -3330.3319 KinEng = 700.4795 Temp = 323.3895
PotEng = -4030.8115 E_bond = 0.8813 E_angle = 2.6862
E_dihed = 0.2658 E_impro = 0.0000 E_vdwl = 786.7229
E_coul = 14704.2768 E_long = -19525.6444 Press = 700.4613
Volume = 10748.1581
SHAKE stats (type/ave/delta) on step 895000
2 1.08998 3.6334e-06
4 0.944979 0
5 0.999978 2.04112e-05
6 109.47 0.00137142
---------------- Step 895000 ----- CPU = 2993.2628 (sec) ----------------
TotEng = -3323.2480 KinEng = 659.5385 Temp = 304.4883
PotEng = -3982.7865 E_bond = 0.2286 E_angle = 6.3246
E_dihed = 1.1963 E_impro = 0.0000 E_vdwl = 753.1129
E_coul = 14779.7408 E_long = -19523.3897 Press = -0.2900
Volume = 11022.3231
SHAKE stats (type/ave/delta) on step 900000
2 1.08982 1.21114e-06
4 0.94484 0
5 0.999831 8.24672e-06
6 109.47 0.000744494
---------------- Step 900000 ----- CPU = 3008.9736 (sec) ----------------
TotEng = -3370.2701 KinEng = 638.5510 Temp = 294.7990
PotEng = -4008.8211 E_bond = 0.2334 E_angle = 6.3404
E_dihed = 0.0535 E_impro = 0.0000 E_vdwl = 789.4961
E_coul = 14718.2217 E_long = -19523.1662 Press = 896.2731
Volume = 10721.3799
SHAKE stats (type/ave/delta) on step 905000
2 1.08995 1.36016e-06
4 0.944955 0
5 0.999953 5.42864e-06
6 109.47 0.000459895
---------------- Step 905000 ----- CPU = 3026.2908 (sec) ----------------
TotEng = -3342.1722 KinEng = 655.9521 Temp = 302.8326
PotEng = -3998.1244 E_bond = 2.0261 E_angle = 2.1543
E_dihed = 0.3387 E_impro = 0.0000 E_vdwl = 705.1080
E_coul = 14817.6152 E_long = -19525.3667 Press = -1134.3627
Volume = 10880.3568
SHAKE stats (type/ave/delta) on step 910000
2 1.08998 4.77723e-07
4 0.94498 0
5 0.99998 4.15679e-06
6 109.47 0.000374166
---------------- Step 910000 ----- CPU = 3043.3274 (sec) ----------------
TotEng = -3373.2460 KinEng = 654.7839 Temp = 302.2933
PotEng = -4028.0299 E_bond = 0.6764 E_angle = 5.3499
E_dihed = 0.1099 E_impro = 0.0000 E_vdwl = 771.0362
E_coul = 14717.8987 E_long = -19523.1010 Press = -171.3745
Volume = 11039.3952
SHAKE stats (type/ave/delta) on step 915000
2 1.08998 2.33036e-06
4 0.944983 0
5 0.999984 6.17526e-06
6 109.47 0.000535575
---------------- Step 915000 ----- CPU = 3060.3707 (sec) ----------------
TotEng = -3374.2133 KinEng = 663.3616 Temp = 306.2533
PotEng = -4037.5748 E_bond = 0.1058 E_angle = 3.9855
E_dihed = 0.1763 E_impro = 0.0000 E_vdwl = 781.2041
E_coul = 14699.6347 E_long = -19522.6812 Press = 192.8056
Volume = 10969.8227
SHAKE stats (type/ave/delta) on step 920000
2 1.09014 7.75105e-07
4 0.945121 0
5 1.00013 6.18893e-06
6 109.47 0.00044119
---------------- Step 920000 ----- CPU = 3077.3589 (sec) ----------------
TotEng = -3411.3514 KinEng = 623.0429 Temp = 287.6394
PotEng = -4034.3943 E_bond = 0.7169 E_angle = 3.5028
E_dihed = 1.3868 E_impro = 0.0000 E_vdwl = 796.9499
E_coul = 14685.1734 E_long = -19522.1241 Press = 965.7775
Volume = 10706.3957
SHAKE stats (type/ave/delta) on step 925000
2 1.08994 5.11895e-07
4 0.944949 0
5 0.999947 4.89733e-06
6 109.47 0.000392949
---------------- Step 925000 ----- CPU = 3094.3782 (sec) ----------------
TotEng = -3366.1960 KinEng = 649.0804 Temp = 299.6601
PotEng = -4015.2764 E_bond = 0.3137 E_angle = 3.1558
E_dihed = 0.1832 E_impro = 0.0000 E_vdwl = 746.8274
E_coul = 14758.8880 E_long = -19524.6445 Press = -478.2571
Volume = 11082.1812
SHAKE stats (type/ave/delta) on step 930000
2 1.09001 8.33978e-07
4 0.945007 0
5 1.00001 6.22718e-06
6 109.47 0.000472862
---------------- Step 930000 ----- CPU = 3111.2415 (sec) ----------------
TotEng = -3391.8134 KinEng = 642.4998 Temp = 296.6220
PotEng = -4034.3132 E_bond = 0.6822 E_angle = 1.8260
E_dihed = 2.8833 E_impro = 0.0000 E_vdwl = 853.4415
E_coul = 14631.2899 E_long = -19524.4361 Press = 1310.8264
Volume = 11030.8262
SHAKE stats (type/ave/delta) on step 935000
2 1.09008 5.19961e-07
4 0.94507 0
5 1.00007 4.82742e-06
6 109.47 0.000384126
---------------- Step 935000 ----- CPU = 3127.8817 (sec) ----------------
TotEng = -3457.3454 KinEng = 603.2355 Temp = 278.4950
PotEng = -4060.5810 E_bond = 0.5367 E_angle = 2.9704
E_dihed = 0.5201 E_impro = 0.0000 E_vdwl = 756.7493
E_coul = 14703.3282 E_long = -19524.6856 Press = -614.4755
Volume = 10938.7274
SHAKE stats (type/ave/delta) on step 940000
2 1.09008 8.56593e-08
4 0.945069 0
5 1.00007 3.61621e-06
6 109.47 0.000419929
---------------- Step 940000 ----- CPU = 3144.3115 (sec) ----------------
TotEng = -3353.5149 KinEng = 642.2855 Temp = 296.5231
PotEng = -3995.8004 E_bond = 0.5559 E_angle = 5.2623
E_dihed = 0.1437 E_impro = 0.0000 E_vdwl = 760.0951
E_coul = 14761.5401 E_long = -19523.3975 Press = -43.1378
Volume = 11023.7315
SHAKE stats (type/ave/delta) on step 945000
2 1.09003 4.66318e-07
4 0.945023 0
5 1.00002 4.11794e-06
6 109.47 0.00039822
---------------- Step 945000 ----- CPU = 3160.7836 (sec) ----------------
TotEng = -3400.0876 KinEng = 604.8033 Temp = 279.2188
PotEng = -4004.8909 E_bond = 0.1003 E_angle = 4.1677
E_dihed = 0.7397 E_impro = 0.0000 E_vdwl = 761.8688
E_coul = 14752.0676 E_long = -19523.8349 Press = -315.6216
Volume = 11111.5390
SHAKE stats (type/ave/delta) on step 950000
2 1.09013 6.33881e-06
4 0.945118 0
5 1.00012 1.05549e-05
6 109.47 0.00154802
---------------- Step 950000 ----- CPU = 3177.4249 (sec) ----------------
TotEng = -3363.9380 KinEng = 689.6167 Temp = 318.3745
PotEng = -4053.5547 E_bond = 0.6843 E_angle = 5.0815
E_dihed = 0.2892 E_impro = 0.0000 E_vdwl = 746.7959
E_coul = 14719.8440 E_long = -19526.2496 Press = -521.7596
Volume = 10963.0504
SHAKE stats (type/ave/delta) on step 955000
2 1.08999 1.54268e-06
4 0.944988 0
5 0.999989 6.76013e-06
6 109.47 0.000615191
---------------- Step 955000 ----- CPU = 3194.4090 (sec) ----------------
TotEng = -3397.9521 KinEng = 638.7729 Temp = 294.9015
PotEng = -4036.7250 E_bond = 0.2387 E_angle = 5.3141
E_dihed = 0.4905 E_impro = 0.0000 E_vdwl = 748.3423
E_coul = 14734.3037 E_long = -19525.4142 Press = -621.1441
Volume = 11011.9054
SHAKE stats (type/ave/delta) on step 960000
2 1.08999 1.506e-06
4 0.944992 0
5 0.999993 6.15893e-06
6 109.47 0.000526955
---------------- Step 960000 ----- CPU = 3211.8487 (sec) ----------------
TotEng = -3400.9778 KinEng = 658.9920 Temp = 304.2360
PotEng = -4059.9698 E_bond = 1.3533 E_angle = 2.9441
E_dihed = 0.2100 E_impro = 0.0000 E_vdwl = 818.3035
E_coul = 14641.4416 E_long = -19524.2222 Press = 700.8954
Volume = 10875.6193
SHAKE stats (type/ave/delta) on step 965000
2 1.08998 3.78615e-06
4 0.944981 0
5 0.999979 5.8408e-06
6 109.47 0.000831224
---------------- Step 965000 ----- CPU = 3228.1315 (sec) ----------------
TotEng = -3386.4450 KinEng = 637.5171 Temp = 294.3217
PotEng = -4023.9622 E_bond = 0.1587 E_angle = 5.9088
E_dihed = 1.0456 E_impro = 0.0000 E_vdwl = 789.8700
E_coul = 14702.1048 E_long = -19523.0500 Press = 306.5202
Volume = 10894.0080
SHAKE stats (type/ave/delta) on step 970000
2 1.09005 5.9106e-06
4 0.945047 0
5 1.00005 1.28707e-05
6 109.47 0.000995616
---------------- Step 970000 ----- CPU = 3245.2262 (sec) ----------------
TotEng = -3440.5933 KinEng = 641.7637 Temp = 296.2822
PotEng = -4082.3570 E_bond = 0.8048 E_angle = 6.7757
E_dihed = 2.1596 E_impro = 0.0000 E_vdwl = 732.5946
E_coul = 14701.5723 E_long = -19526.2640 Press = -1179.8510
Volume = 10908.5634
SHAKE stats (type/ave/delta) on step 975000
2 1.08998 3.0767e-06
4 0.94498 0
5 0.999982 9.25485e-06
6 109.47 0.000720288
---------------- Step 975000 ----- CPU = 3262.0415 (sec) ----------------
TotEng = -3317.1708 KinEng = 678.3182 Temp = 313.1583
PotEng = -3995.4889 E_bond = 6.2728 E_angle = 7.1562
E_dihed = 2.5611 E_impro = 0.0000 E_vdwl = 744.4281
E_coul = 14767.8965 E_long = -19523.8037 Press = -437.9984
Volume = 10907.4808
SHAKE stats (type/ave/delta) on step 980000
2 1.09004 5.42291e-07
4 0.945037 0
5 1.00004 3.42452e-06
6 109.47 0.000380795
---------------- Step 980000 ----- CPU = 3279.2142 (sec) ----------------
TotEng = -3329.4174 KinEng = 688.4877 Temp = 317.8532
PotEng = -4017.9051 E_bond = 1.4227 E_angle = 4.7828
E_dihed = 1.8336 E_impro = 0.0000 E_vdwl = 750.8665
E_coul = 14746.4104 E_long = -19523.2211 Press = -244.6664
Volume = 11055.0860
SHAKE stats (type/ave/delta) on step 985000
2 1.08988 2.29157e-06
4 0.944898 0
5 0.999893 9.72062e-06
6 109.47 0.0009346
---------------- Step 985000 ----- CPU = 3296.3301 (sec) ----------------
TotEng = -3356.9617 KinEng = 683.7414 Temp = 315.6620
PotEng = -4040.7030 E_bond = 0.4169 E_angle = 5.6816
E_dihed = 0.3756 E_impro = 0.0000 E_vdwl = 761.6914
E_coul = 14715.3906 E_long = -19524.2592 Press = -592.2044
Volume = 11357.5348
SHAKE stats (type/ave/delta) on step 990000
2 1.09007 1.82742e-06
4 0.94506 0
5 1.00006 7.23065e-06
6 109.47 0.000522376
---------------- Step 990000 ----- CPU = 3313.3272 (sec) ----------------
TotEng = -3366.1447 KinEng = 635.0322 Temp = 293.1745
PotEng = -4001.1769 E_bond = 0.2429 E_angle = 7.4957
E_dihed = 0.9367 E_impro = 0.0000 E_vdwl = 725.8902
E_coul = 14789.0544 E_long = -19524.7968 Press = -412.4462
Volume = 10767.4879
SHAKE stats (type/ave/delta) on step 995000
2 1.09001 3.00407e-06
4 0.945012 0
5 1.00001 9.2454e-06
6 109.47 0.000849454
---------------- Step 995000 ----- CPU = 3329.9916 (sec) ----------------
TotEng = -3397.5895 KinEng = 652.4218 Temp = 301.2027
PotEng = -4050.0113 E_bond = 0.3135 E_angle = 4.6724
E_dihed = 0.2348 E_impro = 0.0000 E_vdwl = 785.6046
E_coul = 14683.3220 E_long = -19524.1585 Press = 119.0939
Volume = 10937.9559
SHAKE stats (type/ave/delta) on step 1000000
2 1.09002 1.36639e-06
4 0.94502 0
5 1.00002 4.99386e-06
6 109.47 0.000516248
---------------- Step 1000000 ----- CPU = 3346.9507 (sec) ----------------
TotEng = -3380.8802 KinEng = 642.9298 Temp = 296.8206
PotEng = -4023.8100 E_bond = 0.0074 E_angle = 5.7883
E_dihed = 0.8911 E_impro = 0.0000 E_vdwl = 752.4104
E_coul = 14742.8641 E_long = -19525.7713 Press = -308.5799
Volume = 11125.0815
SHAKE stats (type/ave/delta) on step 1005000
2 1.09005 2.28211e-06
4 0.945045 0
5 1.00005 1.75358e-05
6 109.47 0.00149769
---------------- Step 1005000 ----- CPU = 3362.7873 (sec) ----------------
TotEng = -3368.0281 KinEng = 650.8883 Temp = 300.4948
PotEng = -4018.9164 E_bond = 0.1499 E_angle = 4.8405
E_dihed = 1.4136 E_impro = 0.0000 E_vdwl = 756.3772
E_coul = 14738.2925 E_long = -19519.9901 Press = -395.4399
Volume = 11077.4945
SHAKE stats (type/ave/delta) on step 1010000
2 1.08988 2.4016e-06
4 0.944899 0
5 0.999894 6.46558e-06
6 109.47 0.000594353
---------------- Step 1010000 ----- CPU = 3378.4770 (sec) ----------------
TotEng = -3398.4506 KinEng = 642.8748 Temp = 296.7952
PotEng = -4041.3254 E_bond = 0.2911 E_angle = 3.8428
E_dihed = 0.6425 E_impro = 0.0000 E_vdwl = 743.0159
E_coul = 14738.3983 E_long = -19527.5159 Press = -793.9780
Volume = 11168.7927
SHAKE stats (type/ave/delta) on step 1015000
2 1.09005 9.75408e-07
4 0.945044 0
5 1.00005 5.163e-06
6 109.47 0.000506878
---------------- Step 1015000 ----- CPU = 3394.2259 (sec) ----------------
TotEng = -3397.3610 KinEng = 631.7916 Temp = 291.6784
PotEng = -4029.1526 E_bond = 0.1051 E_angle = 6.1331
E_dihed = 0.5446 E_impro = 0.0000 E_vdwl = 771.9679
E_coul = 14717.7420 E_long = -19525.6453 Press = -51.7216
Volume = 11147.8820
SHAKE stats (type/ave/delta) on step 1020000
2 1.08998 5.53921e-07
4 0.944981 0
5 0.999981 4.82816e-06
6 109.47 0.000430157
---------------- Step 1020000 ----- CPU = 3409.7974 (sec) ----------------
TotEng = -3404.3977 KinEng = 665.7679 Temp = 307.3642
PotEng = -4070.1656 E_bond = 0.3144 E_angle = 3.5774
E_dihed = 0.9551 E_impro = 0.0000 E_vdwl = 777.3560
E_coul = 14671.1321 E_long = -19523.5006 Press = 68.1536
Volume = 10844.1973
SHAKE stats (type/ave/delta) on step 1025000
2 1.08985 5.23429e-06
4 0.944868 0
5 0.999862 7.48555e-06
6 109.47 0.000953885
---------------- Step 1025000 ----- CPU = 3425.5786 (sec) ----------------
TotEng = -3364.0236 KinEng = 664.8132 Temp = 306.9235
PotEng = -4028.8368 E_bond = 0.1305 E_angle = 4.4480
E_dihed = 0.2024 E_impro = 0.0000 E_vdwl = 771.0231
E_coul = 14720.0976 E_long = -19524.7384 Press = 348.8909
Volume = 10752.7136
SHAKE stats (type/ave/delta) on step 1030000
2 1.09004 6.34576e-07
4 0.945038 0
5 1.00004 6.15974e-06
6 109.47 0.000419683
---------------- Step 1030000 ----- CPU = 3442.7976 (sec) ----------------
TotEng = -3350.5503 KinEng = 642.1776 Temp = 296.4733
PotEng = -3992.7279 E_bond = 0.8846 E_angle = 3.9627
E_dihed = 0.2099 E_impro = 0.0000 E_vdwl = 732.8094
E_coul = 14792.0858 E_long = -19522.6803 Press = -829.7627
Volume = 11297.1988
SHAKE stats (type/ave/delta) on step 1035000
2 1.09011 2.02482e-07
4 0.945098 0
5 1.0001 4.15356e-06
6 109.47 0.000415249
---------------- Step 1035000 ----- CPU = 3459.6868 (sec) ----------------
TotEng = -3387.4099 KinEng = 637.4743 Temp = 294.3020
PotEng = -4024.8843 E_bond = 0.4378 E_angle = 4.6235
E_dihed = 1.2997 E_impro = 0.0000 E_vdwl = 862.3947
E_coul = 14630.8725 E_long = -19524.5125 Press = 2063.8693
Volume = 10828.0933
SHAKE stats (type/ave/delta) on step 1040000
2 1.09015 1.80267e-06
4 0.945131 2.88658e-15
5 1.00014 6.02072e-06
6 109.47 0.000832158
---------------- Step 1040000 ----- CPU = 3476.3050 (sec) ----------------
TotEng = -3396.5195 KinEng = 661.6677 Temp = 305.4713
PotEng = -4058.1872 E_bond = 1.4169 E_angle = 5.5218
E_dihed = 0.8288 E_impro = 0.0000 E_vdwl = 720.1897
E_coul = 14738.8871 E_long = -19525.0315 Press = -802.0783
Volume = 10768.8187
SHAKE stats (type/ave/delta) on step 1045000
2 1.08994 4.62007e-07
4 0.944944 0
5 0.999945 5.94254e-06
6 109.47 0.000460563
---------------- Step 1045000 ----- CPU = 3493.3031 (sec) ----------------
TotEng = -3354.8448 KinEng = 639.4938 Temp = 295.2343
PotEng = -3994.3386 E_bond = 0.6262 E_angle = 2.5661
E_dihed = 1.0200 E_impro = 0.0000 E_vdwl = 744.2747
E_coul = 14781.6909 E_long = -19524.5165 Press = -267.2702
Volume = 11097.2857
SHAKE stats (type/ave/delta) on step 1050000
2 1.09002 1.77688e-06
4 0.945015 0
5 1.00002 6.21124e-06
6 109.47 0.0005613
---------------- Step 1050000 ----- CPU = 3510.1616 (sec) ----------------
TotEng = -3354.1464 KinEng = 670.3131 Temp = 309.4626
PotEng = -4024.4594 E_bond = 0.1596 E_angle = 3.5052
E_dihed = 0.1054 E_impro = 0.0000 E_vdwl = 717.1682
E_coul = 14780.8763 E_long = -19526.2740 Press = -842.5363
Volume = 10942.8533
SHAKE stats (type/ave/delta) on step 1055000
2 1.09 1.01191e-06
4 0.945002 0
5 1 4.26392e-06
6 109.47 0.00041179
---------------- Step 1055000 ----- CPU = 3527.2751 (sec) ----------------
TotEng = -3314.4991 KinEng = 661.6376 Temp = 305.4574
PotEng = -3976.1367 E_bond = 0.9339 E_angle = 5.1167
E_dihed = 1.1705 E_impro = 0.0000 E_vdwl = 751.7626
E_coul = 14786.9876 E_long = -19522.1081 Press = -148.8833
Volume = 10998.6827
SHAKE stats (type/ave/delta) on step 1060000
2 1.09005 5.95885e-07
4 0.94504 0
5 1.00004 3.80838e-06
6 109.47 0.00038487
---------------- Step 1060000 ----- CPU = 3544.5725 (sec) ----------------
TotEng = -3423.5602 KinEng = 634.2410 Temp = 292.8092
PotEng = -4057.8012 E_bond = 0.2930 E_angle = 4.6402
E_dihed = 0.0771 E_impro = 0.0000 E_vdwl = 818.6353
E_coul = 14639.3509 E_long = -19520.7976 Press = 1171.2943
Volume = 10782.0686
SHAKE stats (type/ave/delta) on step 1065000
2 1.08997 2.44085e-06
4 0.94497 0
5 0.999976 1.01829e-05
6 109.47 0.000910404
---------------- Step 1065000 ----- CPU = 3561.6927 (sec) ----------------
TotEng = -3362.1703 KinEng = 663.6927 Temp = 306.4062
PotEng = -4025.8630 E_bond = 0.7454 E_angle = 4.6698
E_dihed = 2.3126 E_impro = 0.0000 E_vdwl = 836.7001
E_coul = 14650.6348 E_long = -19520.9258 Press = 1358.0191
Volume = 10970.5863
SHAKE stats (type/ave/delta) on step 1070000
2 1.09021 4.54347e-06
4 0.945179 0
5 1.00019 1.47392e-05
6 109.47 0.00106416
---------------- Step 1070000 ----- CPU = 3578.6747 (sec) ----------------
TotEng = -3353.9716 KinEng = 655.0782 Temp = 302.4291
PotEng = -4009.0499 E_bond = 0.0775 E_angle = 4.0392
E_dihed = 0.5474 E_impro = 0.0000 E_vdwl = 820.6281
E_coul = 14689.5257 E_long = -19523.8678 Press = 1265.5476
Volume = 10870.8990
SHAKE stats (type/ave/delta) on step 1075000
2 1.09007 1.22088e-07
4 0.945059 0
5 1.00006 4.16374e-06
6 109.47 0.000363854
---------------- Step 1075000 ----- CPU = 3595.2990 (sec) ----------------
TotEng = -3370.5180 KinEng = 636.8734 Temp = 294.0245
PotEng = -4007.3914 E_bond = 0.8454 E_angle = 3.4771
E_dihed = 0.3834 E_impro = 0.0000 E_vdwl = 748.7550
E_coul = 14764.4846 E_long = -19525.3370 Press = -3.6569
Volume = 10770.8368
SHAKE stats (type/ave/delta) on step 1080000
2 1.09005 1.84602e-06
4 0.945039 0
5 1.00004 4.03631e-06
6 109.47 0.000452812
---------------- Step 1080000 ----- CPU = 3611.8915 (sec) ----------------
TotEng = -3411.4353 KinEng = 664.1013 Temp = 306.5948
PotEng = -4075.5366 E_bond = 0.1564 E_angle = 2.4868
E_dihed = 0.0771 E_impro = 0.0000 E_vdwl = 744.8894
E_coul = 14699.8593 E_long = -19523.0056 Press = -717.9998
Volume = 10936.6727
SHAKE stats (type/ave/delta) on step 1085000
2 1.08994 1.99746e-06
4 0.94495 0
5 0.999948 5.1267e-06
6 109.47 0.000534221
---------------- Step 1085000 ----- CPU = 3628.4136 (sec) ----------------
TotEng = -3407.9067 KinEng = 628.1334 Temp = 289.9895
PotEng = -4036.0400 E_bond = 1.7512 E_angle = 5.2693
E_dihed = 0.1399 E_impro = 0.0000 E_vdwl = 737.7778
E_coul = 14744.0619 E_long = -19525.0403 Press = -928.6973
Volume = 11113.9154
SHAKE stats (type/ave/delta) on step 1090000
2 1.09004 1.09389e-07
4 0.945032 0
5 1.00004 4.71993e-06
6 109.47 0.000385644
---------------- Step 1090000 ----- CPU = 3644.8244 (sec) ----------------
TotEng = -3359.9355 KinEng = 649.6762 Temp = 299.9352
PotEng = -4009.6117 E_bond = 0.6470 E_angle = 1.7693
E_dihed = 0.4077 E_impro = 0.0000 E_vdwl = 726.8899
E_coul = 14783.8351 E_long = -19523.1606 Press = -1032.0813
Volume = 11058.0274
SHAKE stats (type/ave/delta) on step 1095000
2 1.09011 1.05272e-06
4 0.945095 0
5 1.0001 7.41993e-06
6 109.47 0.000595947
---------------- Step 1095000 ----- CPU = 3661.2963 (sec) ----------------
TotEng = -3360.2672 KinEng = 645.0979 Temp = 297.8215
PotEng = -4005.3651 E_bond = 0.6765 E_angle = 2.8551
E_dihed = 1.1523 E_impro = 0.0000 E_vdwl = 756.9637
E_coul = 14755.9489 E_long = -19522.9616 Press = 212.5139
Volume = 10814.8951
SHAKE stats (type/ave/delta) on step 1100000
2 1.09015 9.60795e-07
4 0.945128 0
5 1.00014 1.00661e-05
6 109.47 0.000859949
---------------- Step 1100000 ----- CPU = 3677.6927 (sec) ----------------
TotEng = -3421.4263 KinEng = 620.4160 Temp = 286.4267
PotEng = -4041.8422 E_bond = 0.8236 E_angle = 1.7683
E_dihed = 0.4642 E_impro = 0.0000 E_vdwl = 739.9825
E_coul = 14740.6369 E_long = -19525.5177 Press = -765.4208
Volume = 11020.4243
SHAKE stats (type/ave/delta) on step 1105000
2 1.09017 8.81341e-07
4 0.945146 0
5 1.00016 7.17078e-06
6 109.47 0.00059813
---------------- Step 1105000 ----- CPU = 3694.3674 (sec) ----------------
TotEng = -3417.7116 KinEng = 645.6801 Temp = 298.0903
PotEng = -4063.3917 E_bond = 0.0800 E_angle = 4.5605
E_dihed = 0.1916 E_impro = 0.0000 E_vdwl = 827.1166
E_coul = 14629.4474 E_long = -19524.7879 Press = 1281.4883
Volume = 10754.0974
SHAKE stats (type/ave/delta) on step 1110000
2 1.08993 8.52954e-07
4 0.944939 0
5 0.999936 5.1912e-06
6 109.47 0.000505847
---------------- Step 1110000 ----- CPU = 3710.7762 (sec) ----------------
TotEng = -3417.4796 KinEng = 659.2545 Temp = 304.3572
PotEng = -4076.7341 E_bond = 0.1612 E_angle = 2.1875
E_dihed = 1.0976 E_impro = 0.0000 E_vdwl = 829.1904
E_coul = 14617.4785 E_long = -19526.8493 Press = 1011.8701
Volume = 10902.8054
SHAKE stats (type/ave/delta) on step 1115000
2 1.09 2.61116e-06
4 0.944999 0
5 1 6.21941e-06
6 109.47 0.000602474
---------------- Step 1115000 ----- CPU = 3726.8416 (sec) ----------------
TotEng = -3403.0641 KinEng = 643.2728 Temp = 296.9790
PotEng = -4046.3370 E_bond = 0.0305 E_angle = 0.9890
E_dihed = 0.0482 E_impro = 0.0000 E_vdwl = 780.0950
E_coul = 14697.1673 E_long = -19524.6670 Press = 134.4408
Volume = 10960.3891
SHAKE stats (type/ave/delta) on step 1120000
2 1.09015 1.37766e-06
4 0.945129 0
5 1.00014 1.09699e-05
6 109.47 0.000946912
---------------- Step 1120000 ----- CPU = 3742.9833 (sec) ----------------
TotEng = -3345.8560 KinEng = 648.6672 Temp = 299.4693
PotEng = -3994.5232 E_bond = 0.3345 E_angle = 3.9107
E_dihed = 0.0159 E_impro = 0.0000 E_vdwl = 753.0092
E_coul = 14771.9709 E_long = -19523.7644 Press = 82.9457
Volume = 10935.2445
SHAKE stats (type/ave/delta) on step 1125000
2 1.09009 3.1776e-07
4 0.945081 0
5 1.00009 4.85195e-06
6 109.47 0.000422418
---------------- Step 1125000 ----- CPU = 3759.1323 (sec) ----------------
TotEng = -3347.5456 KinEng = 655.2565 Temp = 302.5114
PotEng = -4002.8021 E_bond = 0.2165 E_angle = 2.7227
E_dihed = 0.1174 E_impro = 0.0000 E_vdwl = 746.8605
E_coul = 14769.6161 E_long = -19522.3353 Press = -656.6968
Volume = 11319.2121
SHAKE stats (type/ave/delta) on step 1130000
2 1.09001 1.2166e-06
4 0.945008 0
5 1.00001 9.93435e-06
6 109.47 0.000960865
---------------- Step 1130000 ----- CPU = 3773.6464 (sec) ----------------
TotEng = -3317.9947 KinEng = 683.7072 Temp = 315.6462
PotEng = -4001.7020 E_bond = 0.1041 E_angle = 2.4532
E_dihed = 0.5045 E_impro = 0.0000 E_vdwl = 767.7836
E_coul = 14750.5757 E_long = -19523.1230 Press = 233.6592
Volume = 10990.4343
SHAKE stats (type/ave/delta) on step 1135000
2 1.0899 1.55534e-06
4 0.944911 0
5 0.999907 7.4891e-06
6 109.47 0.000965492
---------------- Step 1135000 ----- CPU = 3788.5856 (sec) ----------------
TotEng = -3278.9889 KinEng = 689.6615 Temp = 318.3951
PotEng = -3968.6504 E_bond = 0.8713 E_angle = 1.5618
E_dihed = 0.8980 E_impro = 0.0000 E_vdwl = 744.2355
E_coul = 14807.5968 E_long = -19523.8138 Press = -90.6912
Volume = 11188.5728
SHAKE stats (type/ave/delta) on step 1140000
2 1.09001 7.89211e-07
4 0.94501 0
5 1.00001 7.87719e-06
6 109.47 0.000709081
---------------- Step 1140000 ----- CPU = 3803.4972 (sec) ----------------
TotEng = -3376.6841 KinEng = 658.3397 Temp = 303.9349
PotEng = -4035.0238 E_bond = 0.5197 E_angle = 1.9383
E_dihed = 1.7520 E_impro = 0.0000 E_vdwl = 755.7191
E_coul = 14732.2802 E_long = -19527.2331 Press = -626.7310
Volume = 11335.3883
SHAKE stats (type/ave/delta) on step 1145000
2 1.09001 2.31218e-06
4 0.945011 0
5 1.00001 9.91219e-06
6 109.47 0.000744213
---------------- Step 1145000 ----- CPU = 3818.6372 (sec) ----------------
TotEng = -3369.6232 KinEng = 659.4521 Temp = 304.4484
PotEng = -4029.0753 E_bond = 0.0864 E_angle = 3.4773
E_dihed = 0.0931 E_impro = 0.0000 E_vdwl = 736.7010
E_coul = 14754.1339 E_long = -19523.5670 Press = -705.7880
Volume = 11145.8573
SHAKE stats (type/ave/delta) on step 1150000
2 1.09012 5.95695e-07
4 0.945106 0
5 1.00011 4.59104e-06
6 109.47 0.000453891
---------------- Step 1150000 ----- CPU = 3833.8689 (sec) ----------------
TotEng = -3402.3865 KinEng = 643.0995 Temp = 296.8989
PotEng = -4045.4861 E_bond = 0.3145 E_angle = 4.2090
E_dihed = 0.2101 E_impro = 0.0000 E_vdwl = 745.4433
E_coul = 14728.4950 E_long = -19524.1579 Press = -512.2855
Volume = 10862.5251
SHAKE stats (type/ave/delta) on step 1155000
2 1.09006 1.99516e-06
4 0.945054 0
5 1.00006 6.82667e-06
6 109.47 0.000631343
---------------- Step 1155000 ----- CPU = 3850.6738 (sec) ----------------
TotEng = -3362.0023 KinEng = 667.5919 Temp = 308.2063
PotEng = -4029.5942 E_bond = 0.8336 E_angle = 2.2560
E_dihed = 0.5763 E_impro = 0.0000 E_vdwl = 716.7467
E_coul = 14773.8438 E_long = -19523.8506 Press = -827.0709
Volume = 10886.4316
SHAKE stats (type/ave/delta) on step 1160000
2 1.08997 2.27911e-07
4 0.944977 0
5 0.999977 5.19428e-06
6 109.47 0.000375749
---------------- Step 1160000 ----- CPU = 3868.0002 (sec) ----------------
TotEng = -3394.9746 KinEng = 665.1052 Temp = 307.0583
PotEng = -4060.0797 E_bond = 0.7784 E_angle = 3.2608
E_dihed = 0.1957 E_impro = 0.0000 E_vdwl = 775.2830
E_coul = 14685.1739 E_long = -19524.7715 Press = -436.7963
Volume = 11127.0798
SHAKE stats (type/ave/delta) on step 1165000
2 1.09013 3.88519e-06
4 0.945114 0
5 1.00012 1.0571e-05
6 109.47 0.00103742
---------------- Step 1165000 ----- CPU = 3885.4376 (sec) ----------------
TotEng = -3353.9048 KinEng = 664.3244 Temp = 306.6978
PotEng = -4018.2292 E_bond = 0.1325 E_angle = 1.5694
E_dihed = 1.3635 E_impro = 0.0000 E_vdwl = 779.4191
E_coul = 14723.1888 E_long = -19523.9025 Press = 270.0670
Volume = 10945.6937
SHAKE stats (type/ave/delta) on step 1170000
2 1.09005 3.8644e-07
4 0.945042 0
5 1.00004 4.62041e-06
6 109.47 0.000431258
---------------- Step 1170000 ----- CPU = 3902.8129 (sec) ----------------
TotEng = -3351.1922 KinEng = 647.7170 Temp = 299.0307
PotEng = -3998.9092 E_bond = 1.2157 E_angle = 2.8447
E_dihed = 0.4480 E_impro = 0.0000 E_vdwl = 793.8338
E_coul = 14726.1766 E_long = -19523.4280 Press = 1202.8579
Volume = 10832.0432
SHAKE stats (type/ave/delta) on step 1175000
2 1.08993 6.85517e-08
4 0.944937 0
5 0.999935 4.32741e-06
6 109.47 0.000393249
---------------- Step 1175000 ----- CPU = 3919.7021 (sec) ----------------
TotEng = -3338.5948 KinEng = 644.4915 Temp = 297.5415
PotEng = -3983.0862 E_bond = 0.1460 E_angle = 3.4820
E_dihed = 2.2367 E_impro = 0.0000 E_vdwl = 769.8728
E_coul = 14765.5052 E_long = -19524.3289 Press = 189.9822
Volume = 11129.9930
SHAKE stats (type/ave/delta) on step 1180000
2 1.09007 3.85074e-06
4 0.945058 0
5 1.00006 8.18303e-06
6 109.47 0.000905731
---------------- Step 1180000 ----- CPU = 3936.6338 (sec) ----------------
TotEng = -3440.3838 KinEng = 617.0614 Temp = 284.8779
PotEng = -4057.4451 E_bond = 0.0156 E_angle = 2.6014
E_dihed = 1.1745 E_impro = 0.0000 E_vdwl = 768.5778
E_coul = 14694.5487 E_long = -19524.3629 Press = -508.2528
Volume = 11152.3109
SHAKE stats (type/ave/delta) on step 1185000
2 1.08975 3.05759e-07
4 0.944783 0
5 0.999771 5.22351e-06
6 109.47 0.000449342
---------------- Step 1185000 ----- CPU = 3953.3810 (sec) ----------------
TotEng = -3434.4232 KinEng = 643.0579 Temp = 296.8797
PotEng = -4077.4811 E_bond = 0.5322 E_angle = 3.0963
E_dihed = 0.7799 E_impro = 0.0000 E_vdwl = 806.4463
E_coul = 14635.9017 E_long = -19524.2375 Press = 523.7623
Volume = 10842.4295
SHAKE stats (type/ave/delta) on step 1190000
2 1.08996 1.35018e-07
4 0.944969 0
5 0.999968 3.88259e-06
6 109.47 0.00035344
---------------- Step 1190000 ----- CPU = 3969.9602 (sec) ----------------
TotEng = -3352.7426 KinEng = 640.3305 Temp = 295.6206
PotEng = -3993.0731 E_bond = 1.3545 E_angle = 3.0150
E_dihed = 0.2696 E_impro = 0.0000 E_vdwl = 755.1235
E_coul = 14768.3223 E_long = -19521.1581 Press = -32.5688
Volume = 10830.6377
SHAKE stats (type/ave/delta) on step 1195000
2 1.09006 1.2336e-06
4 0.945054 0
5 1.00006 5.83057e-06
6 109.47 0.000598144
---------------- Step 1195000 ----- CPU = 3987.1232 (sec) ----------------
TotEng = -3374.4941 KinEng = 645.5365 Temp = 298.0240
PotEng = -4020.0306 E_bond = 0.1162 E_angle = 3.1464
E_dihed = 1.9957 E_impro = 0.0000 E_vdwl = 859.3429
E_coul = 14637.4732 E_long = -19522.1050 Press = 1840.6059
Volume = 10955.5015
SHAKE stats (type/ave/delta) on step 1200000
2 1.09005 1.55661e-06
4 0.945047 0
5 1.00005 7.80357e-06
6 109.47 0.000830719
---------------- Step 1200000 ----- CPU = 4004.2648 (sec) ----------------
TotEng = -3432.7880 KinEng = 615.7996 Temp = 284.2954
PotEng = -4048.5877 E_bond = 0.0331 E_angle = 4.1294
E_dihed = 1.3062 E_impro = 0.0000 E_vdwl = 795.6827
E_coul = 14675.0404 E_long = -19524.7794 Press = 246.8172
Volume = 11011.1431
SHAKE stats (type/ave/delta) on step 1205000
2 1.08991 1.90617e-06
4 0.944921 0
5 0.999916 7.52115e-06
6 109.47 0.00054864
---------------- Step 1205000 ----- CPU = 4021.1778 (sec) ----------------
TotEng = -3428.4699 KinEng = 638.2607 Temp = 294.6650
PotEng = -4066.7306 E_bond = 0.0328 E_angle = 3.5389
E_dihed = 0.3174 E_impro = 0.0000 E_vdwl = 815.5641
E_coul = 14639.0603 E_long = -19525.2441 Press = 725.0779
Volume = 10821.1486
SHAKE stats (type/ave/delta) on step 1210000
2 1.08992 3.90509e-06
4 0.944933 0
5 0.999931 1.41585e-05
6 109.47 0.00114954
---------------- Step 1210000 ----- CPU = 4038.3378 (sec) ----------------
TotEng = -3366.9977 KinEng = 680.7991 Temp = 314.3037
PotEng = -4047.7968 E_bond = 3.1787 E_angle = 2.8881
E_dihed = 0.6284 E_impro = 0.0000 E_vdwl = 804.0782
E_coul = 14669.4564 E_long = -19528.0267 Press = 664.5450
Volume = 10872.0865
SHAKE stats (type/ave/delta) on step 1215000
2 1.0901 9.34809e-07
4 0.945083 0
5 1.00009 8.55721e-06
6 109.47 0.000978487
---------------- Step 1215000 ----- CPU = 4055.4015 (sec) ----------------
TotEng = -3413.1750 KinEng = 631.8620 Temp = 291.7109
PotEng = -4045.0370 E_bond = 0.1899 E_angle = 3.9574
E_dihed = 0.5934 E_impro = 0.0000 E_vdwl = 743.9580
E_coul = 14732.6945 E_long = -19526.4303 Press = -1056.0550
Volume = 11187.1426
SHAKE stats (type/ave/delta) on step 1220000
2 1.08998 2.22955e-07
4 0.944983 0
5 0.999983 4.06522e-06
6 109.47 0.000394718
---------------- Step 1220000 ----- CPU = 4072.2433 (sec) ----------------
TotEng = -3363.4336 KinEng = 636.7840 Temp = 293.9832
PotEng = -4000.2176 E_bond = 0.5144 E_angle = 2.2920
E_dihed = 1.4148 E_impro = 0.0000 E_vdwl = 772.9700
E_coul = 14744.3724 E_long = -19521.7812 Press = -3.0309
Volume = 11146.2365
SHAKE stats (type/ave/delta) on step 1225000
2 1.08992 2.28149e-06
4 0.944936 0
5 0.999931 8.10461e-06
6 109.47 0.000861011
---------------- Step 1225000 ----- CPU = 4089.0746 (sec) ----------------
TotEng = -3310.2750 KinEng = 632.8706 Temp = 292.1766
PotEng = -3943.1456 E_bond = 0.5021 E_angle = 4.2250
E_dihed = 0.4347 E_impro = 0.0000 E_vdwl = 709.6361
E_coul = 14863.5973 E_long = -19521.5408 Press = -832.7902
Volume = 11310.5194
SHAKE stats (type/ave/delta) on step 1230000
2 1.09012 9.77114e-07
4 0.945101 0
5 1.00011 5.4716e-06
6 109.47 0.000506292
---------------- Step 1230000 ----- CPU = 4105.6861 (sec) ----------------
TotEng = -3448.3081 KinEng = 614.3877 Temp = 283.6436
PotEng = -4062.6958 E_bond = 0.0962 E_angle = 2.9398
E_dihed = 0.6297 E_impro = 0.0000 E_vdwl = 753.2477
E_coul = 14704.5917 E_long = -19524.2008 Press = -540.8856
Volume = 10904.4334
SHAKE stats (type/ave/delta) on step 1235000
2 1.08987 4.4363e-08
4 0.944889 1.33227e-15
5 0.999883 3.51542e-06
6 109.47 0.00034192
---------------- Step 1235000 ----- CPU = 4122.5502 (sec) ----------------
TotEng = -3355.4063 KinEng = 626.7252 Temp = 289.3394
PotEng = -3982.1316 E_bond = 0.8245 E_angle = 4.2592
E_dihed = 0.4020 E_impro = 0.0000 E_vdwl = 723.4166
E_coul = 14812.9143 E_long = -19523.9483 Press = -787.8209
Volume = 11056.4205
SHAKE stats (type/ave/delta) on step 1240000
2 1.09004 1.62134e-06
4 0.945038 0
5 1.00004 7.50698e-06
6 109.47 0.00065819
---------------- Step 1240000 ----- CPU = 4139.2230 (sec) ----------------
TotEng = -3404.5529 KinEng = 643.9167 Temp = 297.2762
PotEng = -4048.4696 E_bond = 0.8233 E_angle = 1.5767
E_dihed = 1.4224 E_impro = 0.0000 E_vdwl = 778.4402
E_coul = 14692.2048 E_long = -19522.9370 Press = -368.7618
Volume = 11076.6397
SHAKE stats (type/ave/delta) on step 1245000
2 1.0901 1.18988e-06
4 0.945088 0
5 1.00009 7.06542e-06
6 109.47 0.000578272
---------------- Step 1245000 ----- CPU = 4156.9302 (sec) ----------------
TotEng = -3358.4374 KinEng = 668.4023 Temp = 308.5804
PotEng = -4026.8397 E_bond = 0.0349 E_angle = 2.6226
E_dihed = 2.0269 E_impro = 0.0000 E_vdwl = 779.7504
E_coul = 14711.6407 E_long = -19522.9153 Press = 269.0784
Volume = 11029.1468
SHAKE stats (type/ave/delta) on step 1250000
2 1.09001 4.08812e-07
4 0.945013 0
5 1.00001 4.83964e-06
6 109.47 0.000627478
---------------- Step 1250000 ----- CPU = 4173.8584 (sec) ----------------
TotEng = -3396.9100 KinEng = 616.4603 Temp = 284.6005
PotEng = -4013.3703 E_bond = 0.0871 E_angle = 3.2873
E_dihed = 0.4459 E_impro = 0.0000 E_vdwl = 738.0644
E_coul = 14769.3917 E_long = -19524.6467 Press = -462.7226
Volume = 10954.1448
SHAKE stats (type/ave/delta) on step 1255000
2 1.08996 3.18455e-06
4 0.944961 0
5 0.99996 7.76084e-06
6 109.47 0.000573823
---------------- Step 1255000 ----- CPU = 4189.6736 (sec) ----------------
TotEng = -3300.0040 KinEng = 681.8152 Temp = 314.7728
PotEng = -3981.8192 E_bond = 0.1994 E_angle = 0.8537
E_dihed = 0.3805 E_impro = 0.0000 E_vdwl = 735.6348
E_coul = 14804.1021 E_long = -19522.9898 Press = 83.8927
Volume = 10846.0186
SHAKE stats (type/ave/delta) on step 1260000
2 1.0901 1.7297e-07
4 0.945084 0
5 1.00009 4.39922e-06
6 109.47 0.000440403
---------------- Step 1260000 ----- CPU = 4205.1004 (sec) ----------------
TotEng = -3366.5969 KinEng = 670.7657 Temp = 309.6716
PotEng = -4037.3626 E_bond = 0.0650 E_angle = 2.5157
E_dihed = 0.3666 E_impro = 0.0000 E_vdwl = 770.0267
E_coul = 14713.4353 E_long = -19523.7719 Press = 17.2912
Volume = 11025.0905
SHAKE stats (type/ave/delta) on step 1265000
2 1.08988 4.30788e-07
4 0.944894 0
5 0.999889 4.31999e-06
6 109.47 0.000522542
---------------- Step 1265000 ----- CPU = 4220.8694 (sec) ----------------
TotEng = -3358.7946 KinEng = 646.7310 Temp = 298.5755
PotEng = -4005.5255 E_bond = 0.5896 E_angle = 3.9604
E_dihed = 0.3155 E_impro = 0.0000 E_vdwl = 766.8548
E_coul = 14748.3282 E_long = -19525.5741 Press = 31.0163
Volume = 11191.9174
SHAKE stats (type/ave/delta) on step 1270000
2 1.09008 1.05021e-06
4 0.945072 0
5 1.00008 4.92497e-06
6 109.47 0.000512309
---------------- Step 1270000 ----- CPU = 4236.8395 (sec) ----------------
TotEng = -3404.8662 KinEng = 603.2607 Temp = 278.5066
PotEng = -4008.1269 E_bond = 1.3177 E_angle = 3.2413
E_dihed = 0.1091 E_impro = 0.0000 E_vdwl = 713.3396
E_coul = 14798.3596 E_long = -19524.4943 Press = -762.6219
Volume = 10817.6026
SHAKE stats (type/ave/delta) on step 1275000
2 1.0901 4.18774e-07
4 0.945088 0
5 1.00009 4.20178e-06
6 109.47 0.000405846
---------------- Step 1275000 ----- CPU = 4252.0985 (sec) ----------------
TotEng = -3349.5121 KinEng = 671.5350 Temp = 310.0267
PotEng = -4021.0471 E_bond = 0.0409 E_angle = 2.7198
E_dihed = 1.0659 E_impro = 0.0000 E_vdwl = 722.2452
E_coul = 14777.3812 E_long = -19524.5001 Press = -782.5402
Volume = 10970.1084
SHAKE stats (type/ave/delta) on step 1280000
2 1.09002 1.92913e-07
4 0.945013 0
5 1.00001 6.00802e-06
6 109.47 0.000487247
---------------- Step 1280000 ----- CPU = 4269.3413 (sec) ----------------
TotEng = -3370.9088 KinEng = 636.7982 Temp = 293.9898
PotEng = -4007.7070 E_bond = 0.2342 E_angle = 1.8030
E_dihed = 1.3353 E_impro = 0.0000 E_vdwl = 769.9800
E_coul = 14742.1660 E_long = -19523.2256 Press = 39.5798
Volume = 11071.8725
SHAKE stats (type/ave/delta) on step 1285000
2 1.08999 8.68274e-07
4 0.94499 0
5 0.99999 6.60066e-06
6 109.47 0.000492576
---------------- Step 1285000 ----- CPU = 4286.3242 (sec) ----------------
TotEng = -3372.3959 KinEng = 601.3654 Temp = 277.6316
PotEng = -3973.7613 E_bond = 0.4417 E_angle = 3.0061
E_dihed = 1.3510 E_impro = 0.0000 E_vdwl = 747.5010
E_coul = 14800.6466 E_long = -19526.7078 Press = 37.8027
Volume = 10898.9260
SHAKE stats (type/ave/delta) on step 1290000
2 1.09008 1.29895e-06
4 0.945066 0
5 1.00007 9.17541e-06
6 109.47 0.000679462
---------------- Step 1290000 ----- CPU = 4303.1605 (sec) ----------------
TotEng = -3401.3438 KinEng = 652.9587 Temp = 301.4506
PotEng = -4054.3025 E_bond = 0.2086 E_angle = 1.0594
E_dihed = 1.4038 E_impro = 0.0000 E_vdwl = 839.6515
E_coul = 14624.9719 E_long = -19521.5977 Press = 1193.6775
Volume = 11030.3710
SHAKE stats (type/ave/delta) on step 1295000
2 1.0899 2.19594e-06
4 0.944914 0
5 0.999909 6.34776e-06
6 109.47 0.00057944
---------------- Step 1295000 ----- CPU = 4320.2636 (sec) ----------------
TotEng = -3409.5114 KinEng = 631.5804 Temp = 291.5809
PotEng = -4041.0918 E_bond = 0.0983 E_angle = 2.4228
E_dihed = 0.6114 E_impro = 0.0000 E_vdwl = 821.8726
E_coul = 14657.7191 E_long = -19523.8161 Press = 677.7524
Volume = 11161.5110
SHAKE stats (type/ave/delta) on step 1300000
2 1.08987 2.92274e-08
4 0.944886 0
5 0.999881 3.59305e-06
6 109.47 0.000388752
---------------- Step 1300000 ----- CPU = 4337.3004 (sec) ----------------
TotEng = -3388.2119 KinEng = 663.7957 Temp = 306.4537
PotEng = -4052.0077 E_bond = 0.7724 E_angle = 1.8747
E_dihed = 0.1514 E_impro = 0.0000 E_vdwl = 702.5228
E_coul = 14768.8225 E_long = -19526.1515 Press = -1495.3392
Volume = 11105.7317
SHAKE stats (type/ave/delta) on step 1305000
2 1.09004 1.44458e-06
4 0.945035 0
5 1.00004 9.11316e-06
6 109.47 0.000956039
---------------- Step 1305000 ----- CPU = 4354.3805 (sec) ----------------
TotEng = -3374.2736 KinEng = 677.4380 Temp = 312.7519
PotEng = -4051.7115 E_bond = 0.0053 E_angle = 3.1638
E_dihed = 0.0552 E_impro = 0.0000 E_vdwl = 825.0973
E_coul = 14646.0044 E_long = -19526.0375 Press = 1263.3179
Volume = 10840.2249
SHAKE stats (type/ave/delta) on step 1310000
2 1.09 7.58293e-07
4 0.945002 0
5 1 6.791e-06
6 109.47 0.000593519
---------------- Step 1310000 ----- CPU = 4370.9939 (sec) ----------------
TotEng = -3358.5108 KinEng = 645.3641 Temp = 297.9444
PotEng = -4003.8749 E_bond = 0.2219 E_angle = 3.2818
E_dihed = 0.5688 E_impro = 0.0000 E_vdwl = 797.3032
E_coul = 14718.4346 E_long = -19523.6851 Press = 1142.1313
Volume = 10805.3630
SHAKE stats (type/ave/delta) on step 1315000
2 1.09016 8.899e-08
4 0.945135 0
5 1.00014 4.84576e-06
6 109.47 0.000392312
---------------- Step 1315000 ----- CPU = 4387.9602 (sec) ----------------
TotEng = -3389.0775 KinEng = 655.0895 Temp = 302.4343
PotEng = -4044.1670 E_bond = 0.0556 E_angle = 3.2950
E_dihed = 1.3327 E_impro = 0.0000 E_vdwl = 785.9210
E_coul = 14689.7059 E_long = -19524.4772 Press = 202.7210
Volume = 10894.5020
SHAKE stats (type/ave/delta) on step 1320000
2 1.09 1.97156e-07
4 0.945004 0
5 1.00001 4.33459e-06
6 109.47 0.00035969
---------------- Step 1320000 ----- CPU = 4405.1330 (sec) ----------------
TotEng = -3396.5958 KinEng = 628.2032 Temp = 290.0218
PotEng = -4024.7991 E_bond = 0.0122 E_angle = 1.2455
E_dihed = 0.1500 E_impro = 0.0000 E_vdwl = 774.2510
E_coul = 14723.3027 E_long = -19523.7605 Press = -62.1255
Volume = 10956.6996
SHAKE stats (type/ave/delta) on step 1325000
2 1.08992 3.81649e-07
4 0.944934 0
5 0.999931 3.95944e-06
6 109.47 0.000436194
---------------- Step 1325000 ----- CPU = 4422.1562 (sec) ----------------
TotEng = -3409.8751 KinEng = 643.9679 Temp = 297.2998
PotEng = -4053.8430 E_bond = 0.0654 E_angle = 3.4542
E_dihed = 1.1140 E_impro = 0.0000 E_vdwl = 798.6754
E_coul = 14667.4979 E_long = -19524.6498 Press = 600.3952
Volume = 10828.6717
SHAKE stats (type/ave/delta) on step 1330000
2 1.08987 3.09042e-07
4 0.944888 0
5 0.999882 5.49447e-06
6 109.47 0.000438491
---------------- Step 1330000 ----- CPU = 4439.0890 (sec) ----------------
TotEng = -3394.9435 KinEng = 648.6166 Temp = 299.4460
PotEng = -4043.5601 E_bond = 0.2427 E_angle = 3.8453
E_dihed = 0.3357 E_impro = 0.0000 E_vdwl = 773.1061
E_coul = 14704.2935 E_long = -19525.3834 Press = 26.1081
Volume = 11010.8100
SHAKE stats (type/ave/delta) on step 1335000
2 1.08997 4.35631e-07
4 0.944975 0
5 0.999975 8.87548e-06
6 109.47 0.000752162
---------------- Step 1335000 ----- CPU = 4455.7106 (sec) ----------------
TotEng = -3385.1159 KinEng = 662.5788 Temp = 305.8919
PotEng = -4047.6947 E_bond = 0.0249 E_angle = 1.3358
E_dihed = 0.1530 E_impro = 0.0000 E_vdwl = 818.4754
E_coul = 14657.9894 E_long = -19525.6732 Press = 678.5986
Volume = 11107.9052
SHAKE stats (type/ave/delta) on step 1340000
2 1.09005 3.75217e-07
4 0.94504 0
5 1.00004 6.70945e-06
6 109.47 0.000497285
---------------- Step 1340000 ----- CPU = 4472.7382 (sec) ----------------
TotEng = -3373.1718 KinEng = 625.0280 Temp = 288.5559
PotEng = -3998.1998 E_bond = 0.2068 E_angle = 2.6163
E_dihed = 0.9711 E_impro = 0.0000 E_vdwl = 732.2858
E_coul = 14788.5478 E_long = -19522.8277 Press = -781.7386
Volume = 11092.8430
SHAKE stats (type/ave/delta) on step 1345000
2 1.08994 2.14471e-06
4 0.944951 0
5 0.99995 1.18852e-05
6 109.47 0.000903288
---------------- Step 1345000 ----- CPU = 4490.2295 (sec) ----------------
TotEng = -3392.4963 KinEng = 659.8885 Temp = 304.6499
PotEng = -4052.3848 E_bond = 0.2884 E_angle = 1.7768
E_dihed = 1.1153 E_impro = 0.0000 E_vdwl = 760.4937
E_coul = 14708.8691 E_long = -19524.9281 Press = 6.1259
Volume = 10874.9385
SHAKE stats (type/ave/delta) on step 1350000
2 1.09006 2.14158e-07
4 0.945051 0
5 1.00006 5.47193e-06
6 109.47 0.00048341
---------------- Step 1350000 ----- CPU = 4508.0957 (sec) ----------------
TotEng = -3324.3880 KinEng = 676.6744 Temp = 312.3994
PotEng = -4001.0625 E_bond = 0.3416 E_angle = 3.2621
E_dihed = 2.0130 E_impro = 0.0000 E_vdwl = 766.6475
E_coul = 14752.0150 E_long = -19525.3418 Press = 354.7391
Volume = 10986.8841
SHAKE stats (type/ave/delta) on step 1355000
2 1.09004 5.07508e-07
4 0.945033 0
5 1.00004 6.68179e-06
6 109.47 0.000505901
---------------- Step 1355000 ----- CPU = 4525.4123 (sec) ----------------
TotEng = -3425.7828 KinEng = 640.4597 Temp = 295.6802
PotEng = -4066.2424 E_bond = 0.3771 E_angle = 4.7012
E_dihed = 0.9286 E_impro = 0.0000 E_vdwl = 784.4393
E_coul = 14668.4489 E_long = -19525.1375 Press = 60.9959
Volume = 10914.4476
SHAKE stats (type/ave/delta) on step 1360000
2 1.09005 3.72105e-07
4 0.945045 1.55431e-15
5 1.00005 4.30472e-06
6 109.47 0.000471234
---------------- Step 1360000 ----- CPU = 4542.7691 (sec) ----------------
TotEng = -3375.1432 KinEng = 624.2282 Temp = 288.1866
PotEng = -3999.3714 E_bond = 0.4632 E_angle = 2.4394
E_dihed = 0.8092 E_impro = 0.0000 E_vdwl = 758.1828
E_coul = 14762.4586 E_long = -19523.7246 Press = 220.0010
Volume = 10840.4386
SHAKE stats (type/ave/delta) on step 1365000
2 1.08991 2.48592e-08
4 0.944923 0
5 0.999919 3.76875e-06
6 109.47 0.000368054
---------------- Step 1365000 ----- CPU = 4559.6532 (sec) ----------------
TotEng = -3390.0966 KinEng = 638.4445 Temp = 294.7499
PotEng = -4028.5411 E_bond = 0.2335 E_angle = 2.8228
E_dihed = 0.2555 E_impro = 0.0000 E_vdwl = 721.5508
E_coul = 14769.2887 E_long = -19522.6922 Press = -1251.4196
Volume = 11165.7429
SHAKE stats (type/ave/delta) on step 1370000
2 1.09001 3.39557e-06
4 0.945007 0
5 1.00001 1.17028e-05
6 109.47 0.00117554
---------------- Step 1370000 ----- CPU = 4576.6546 (sec) ----------------
TotEng = -3420.6295 KinEng = 642.6974 Temp = 296.7133
PotEng = -4063.3269 E_bond = 0.6258 E_angle = 2.4262
E_dihed = 0.7189 E_impro = 0.0000 E_vdwl = 787.6060
E_coul = 14670.7554 E_long = -19525.4592 Press = -220.2636
Volume = 10956.9468
SHAKE stats (type/ave/delta) on step 1375000
2 1.08991 3.25416e-06
4 0.94492 0
5 0.999916 1.20094e-05
6 109.47 0.00102788
---------------- Step 1375000 ----- CPU = 4593.9191 (sec) ----------------
TotEng = -3400.3885 KinEng = 644.8817 Temp = 297.7217
PotEng = -4045.2703 E_bond = 0.4451 E_angle = 1.3267
E_dihed = 0.4456 E_impro = 0.0000 E_vdwl = 779.3241
E_coul = 14699.0513 E_long = -19525.8630 Press = 301.3961
Volume = 10749.7449
SHAKE stats (type/ave/delta) on step 1380000
2 1.09 1.64445e-06
4 0.944998 0
5 0.999999 1.20416e-05
6 109.47 0.000889876
---------------- Step 1380000 ----- CPU = 4609.7559 (sec) ----------------
TotEng = -3360.1285 KinEng = 663.7787 Temp = 306.4459
PotEng = -4023.9072 E_bond = 0.3058 E_angle = 3.4502
E_dihed = 0.5401 E_impro = 0.0000 E_vdwl = 750.9643
E_coul = 14747.8573 E_long = -19527.0251 Press = -237.7572
Volume = 10899.9656
SHAKE stats (type/ave/delta) on step 1385000
2 1.09005 3.27207e-07
4 0.945041 0
5 1.00004 3.92462e-06
6 109.47 0.000415633
---------------- Step 1385000 ----- CPU = 4625.2963 (sec) ----------------
TotEng = -3416.8812 KinEng = 602.8244 Temp = 278.3052
PotEng = -4019.7055 E_bond = 1.6254 E_angle = 1.5316
E_dihed = 0.0645 E_impro = 0.0000 E_vdwl = 831.3295
E_coul = 14669.5776 E_long = -19523.8341 Press = 1094.1906
Volume = 10962.7219
SHAKE stats (type/ave/delta) on step 1390000
2 1.08986 5.80596e-07
4 0.94488 0
5 0.999875 7.85413e-06
6 109.47 0.000730982
---------------- Step 1390000 ----- CPU = 4640.9710 (sec) ----------------
TotEng = -3400.9652 KinEng = 639.4508 Temp = 295.2145
PotEng = -4040.4160 E_bond = 1.2215 E_angle = 3.1093
E_dihed = 0.3841 E_impro = 0.0000 E_vdwl = 762.7342
E_coul = 14717.1042 E_long = -19524.9693 Press = 62.5977
Volume = 10880.8133
SHAKE stats (type/ave/delta) on step 1395000
2 1.08996 2.7506e-06
4 0.944966 0
5 0.999965 8.41156e-06
6 109.47 0.00094845
---------------- Step 1395000 ----- CPU = 4656.5670 (sec) ----------------
TotEng = -3325.4631 KinEng = 657.2473 Temp = 303.4305
PotEng = -3982.7104 E_bond = 1.6928 E_angle = 3.5340
E_dihed = 0.3853 E_impro = 0.0000 E_vdwl = 724.0868
E_coul = 14812.2621 E_long = -19524.6715 Press = -474.9155
Volume = 11013.1475
SHAKE stats (type/ave/delta) on step 1400000
2 1.09001 5.2214e-06
4 0.945012 0
5 1.00001 1.04497e-05
6 109.47 0.00107383
---------------- Step 1400000 ----- CPU = 4672.3936 (sec) ----------------
TotEng = -3355.3051 KinEng = 633.0816 Temp = 292.2740
PotEng = -3988.3867 E_bond = 1.2555 E_angle = 4.3261
E_dihed = 0.3512 E_impro = 0.0000 E_vdwl = 726.6919
E_coul = 14803.6033 E_long = -19524.6148 Press = -612.5750
Volume = 11106.4078
SHAKE stats (type/ave/delta) on step 1405000
2 1.09008 1.11108e-06
4 0.945073 0
5 1.00008 4.61028e-06
6 109.47 0.00049374
---------------- Step 1405000 ----- CPU = 4689.8652 (sec) ----------------
TotEng = -3422.5056 KinEng = 643.9113 Temp = 297.2737
PotEng = -4066.4170 E_bond = 0.1601 E_angle = 3.4045
E_dihed = 0.1044 E_impro = 0.0000 E_vdwl = 736.4199
E_coul = 14718.8020 E_long = -19525.3079 Press = -854.2788
Volume = 10939.7927
SHAKE stats (type/ave/delta) on step 1410000
2 1.09002 1.23548e-06
4 0.945019 0
5 1.00002 1.26958e-05
6 109.47 0.0010397
---------------- Step 1410000 ----- CPU = 4706.8642 (sec) ----------------
TotEng = -3378.0358 KinEng = 648.1587 Temp = 299.2346
PotEng = -4026.1945 E_bond = 0.2518 E_angle = 2.6359
E_dihed = 0.4034 E_impro = 0.0000 E_vdwl = 761.3072
E_coul = 14732.4942 E_long = -19523.2871 Press = -58.7040
Volume = 11074.1753
SHAKE stats (type/ave/delta) on step 1415000
2 1.09001 1.0039e-07
4 0.945012 0
5 1.00001 3.46393e-06
6 109.47 0.000358513
---------------- Step 1415000 ----- CPU = 4723.9790 (sec) ----------------
TotEng = -3333.4819 KinEng = 646.8765 Temp = 298.6427
PotEng = -3980.3585 E_bond = 0.5555 E_angle = 5.2926
E_dihed = 0.2285 E_impro = 0.0000 E_vdwl = 715.5711
E_coul = 14822.6289 E_long = -19524.6350 Press = -538.5154
Volume = 11019.4324
SHAKE stats (type/ave/delta) on step 1420000
2 1.08997 7.05015e-07
4 0.944972 0
5 0.999973 6.21325e-06
6 109.47 0.000660283
---------------- Step 1420000 ----- CPU = 4741.0269 (sec) ----------------
TotEng = -3358.3918 KinEng = 659.5778 Temp = 304.5065
PotEng = -4017.9696 E_bond = 0.2407 E_angle = 2.5964
E_dihed = 1.1375 E_impro = 0.0000 E_vdwl = 782.2809
E_coul = 14720.6495 E_long = -19524.8746 Press = 272.4834
Volume = 11037.5752
SHAKE stats (type/ave/delta) on step 1425000
2 1.08995 6.38143e-07
4 0.944958 0
5 0.999956 5.00387e-06
6 109.47 0.000499962
---------------- Step 1425000 ----- CPU = 4758.1682 (sec) ----------------
TotEng = -3406.0673 KinEng = 645.6609 Temp = 298.0815
PotEng = -4051.7282 E_bond = 0.5005 E_angle = 2.9465
E_dihed = 0.4885 E_impro = 0.0000 E_vdwl = 729.5201
E_coul = 14743.1067 E_long = -19528.2907 Press = -766.9328
Volume = 10991.5170
SHAKE stats (type/ave/delta) on step 1430000
2 1.08987 7.59711e-07
4 0.944884 0
5 0.999878 4.12993e-06
6 109.47 0.000463537
---------------- Step 1430000 ----- CPU = 4775.4867 (sec) ----------------
TotEng = -3351.8676 KinEng = 638.8127 Temp = 294.9199
PotEng = -3990.6803 E_bond = 0.9694 E_angle = 3.9983
E_dihed = 0.2716 E_impro = 0.0000 E_vdwl = 781.0625
E_coul = 14748.5703 E_long = -19525.5524 Press = 297.6394
Volume = 10970.7291
SHAKE stats (type/ave/delta) on step 1435000
2 1.0901 1.17232e-06
4 0.945089 0
5 1.00009 1.34612e-05
6 109.47 0.00080659
---------------- Step 1435000 ----- CPU = 4792.7192 (sec) ----------------
TotEng = -3343.9711 KinEng = 654.7056 Temp = 302.2571
PotEng = -3998.6767 E_bond = 1.0140 E_angle = 2.6343
E_dihed = 0.1458 E_impro = 0.0000 E_vdwl = 749.6446
E_coul = 14770.7628 E_long = -19522.8781 Press = 43.9784
Volume = 10848.3888
SHAKE stats (type/ave/delta) on step 1440000
2 1.08982 1.6854e-07
4 0.94484 0
5 0.999832 3.832e-06
6 109.47 0.000392185
---------------- Step 1440000 ----- CPU = 4809.3135 (sec) ----------------
TotEng = -3356.4094 KinEng = 639.3754 Temp = 295.1796
PotEng = -3995.7848 E_bond = 0.1284 E_angle = 3.5266
E_dihed = 0.5434 E_impro = 0.0000 E_vdwl = 732.4788
E_coul = 14791.4299 E_long = -19523.8918 Press = -153.4761
Volume = 10789.1322
SHAKE stats (type/ave/delta) on step 1445000
2 1.08994 3.70833e-07
4 0.944946 0
5 0.999943 7.09523e-06
6 109.47 0.000526918
---------------- Step 1445000 ----- CPU = 4825.8692 (sec) ----------------
TotEng = -3367.0791 KinEng = 648.3472 Temp = 299.3216
PotEng = -4015.4263 E_bond = 0.6333 E_angle = 3.2564
E_dihed = 1.3244 E_impro = 0.0000 E_vdwl = 722.2539
E_coul = 14779.4334 E_long = -19522.3278 Press = -876.1929
Volume = 11113.4120
SHAKE stats (type/ave/delta) on step 1450000
2 1.08996 1.60063e-06
4 0.944962 0
5 0.99996 7.41796e-06
6 109.47 0.000838327
---------------- Step 1450000 ----- CPU = 4842.7497 (sec) ----------------
TotEng = -3370.6409 KinEng = 643.4919 Temp = 297.0801
PotEng = -4014.1328 E_bond = 0.0895 E_angle = 3.0994
E_dihed = 0.1034 E_impro = 0.0000 E_vdwl = 729.4593
E_coul = 14774.6392 E_long = -19521.5235 Press = -534.9700
Volume = 10963.6543
SHAKE stats (type/ave/delta) on step 1455000
2 1.09003 6.07673e-07
4 0.945022 0
5 1.00002 4.25384e-06
6 109.47 0.000435197
---------------- Step 1455000 ----- CPU = 4859.8795 (sec) ----------------
TotEng = -3394.6525 KinEng = 621.7449 Temp = 287.0402
PotEng = -4016.3974 E_bond = 0.0068 E_angle = 5.1685
E_dihed = 0.5590 E_impro = 0.0000 E_vdwl = 732.1989
E_coul = 14768.1469 E_long = -19522.4774 Press = -478.4633
Volume = 10765.8624
SHAKE stats (type/ave/delta) on step 1460000
2 1.09007 8.1327e-07
4 0.945058 0
5 1.00006 7.61415e-06
6 109.47 0.000721817
---------------- Step 1460000 ----- CPU = 4877.4114 (sec) ----------------
TotEng = -3322.4101 KinEng = 649.3925 Temp = 299.8042
PotEng = -3971.8026 E_bond = 1.4254 E_angle = 3.5418
E_dihed = 2.6750 E_impro = 0.0000 E_vdwl = 770.3438
E_coul = 14773.3526 E_long = -19523.1412 Press = 170.8126
Volume = 11005.0495
SHAKE stats (type/ave/delta) on step 1465000
2 1.08992 2.04409e-06
4 0.944927 0
5 0.999923 7.86999e-06
6 109.47 0.000684125
---------------- Step 1465000 ----- CPU = 4894.9333 (sec) ----------------
TotEng = -3383.6505 KinEng = 651.3009 Temp = 300.6853
PotEng = -4034.9514 E_bond = 1.1030 E_angle = 2.6562
E_dihed = 0.5246 E_impro = 0.0000 E_vdwl = 779.2603
E_coul = 14707.3314 E_long = -19525.8269 Press = -401.1807
Volume = 11350.9546
SHAKE stats (type/ave/delta) on step 1470000
2 1.09004 6.57081e-06
4 0.94504 0
5 1.00004 1.06818e-05
6 109.47 0.00106398
---------------- Step 1470000 ----- CPU = 4912.4527 (sec) ----------------
TotEng = -3409.3201 KinEng = 641.9119 Temp = 296.3506
PotEng = -4051.2320 E_bond = 0.3859 E_angle = 3.3893
E_dihed = 1.1550 E_impro = 0.0000 E_vdwl = 891.3808
E_coul = 14577.0992 E_long = -19524.6421 Press = 2251.9562
Volume = 10886.4966
SHAKE stats (type/ave/delta) on step 1475000
2 1.09007 5.28975e-07
4 0.94506 0
5 1.00006 4.6822e-06
6 109.47 0.000421643
---------------- Step 1475000 ----- CPU = 4929.1049 (sec) ----------------
TotEng = -3417.9800 KinEng = 664.4582 Temp = 306.7596
PotEng = -4082.4383 E_bond = 0.2469 E_angle = 3.4858
E_dihed = 0.7325 E_impro = 0.0000 E_vdwl = 840.8882
E_coul = 14596.3463 E_long = -19524.1380 Press = 1110.7463
Volume = 10917.1388
SHAKE stats (type/ave/delta) on step 1480000
2 1.0899 1.90139e-06
4 0.944909 0
5 0.999905 6.85708e-06
6 109.47 0.000838556
---------------- Step 1480000 ----- CPU = 4946.3153 (sec) ----------------
TotEng = -3328.3104 KinEng = 645.4105 Temp = 297.9658
PotEng = -3973.7209 E_bond = 0.2146 E_angle = 3.2115
E_dihed = 0.5849 E_impro = 0.0000 E_vdwl = 742.5106
E_coul = 14804.8241 E_long = -19525.0667 Press = -328.8295
Volume = 11122.1281
SHAKE stats (type/ave/delta) on step 1485000
2 1.09003 5.67258e-07
4 0.945027 0
5 1.00003 4.49688e-06
6 109.47 0.000532913
---------------- Step 1485000 ----- CPU = 4963.3290 (sec) ----------------
TotEng = -3358.6464 KinEng = 629.9149 Temp = 290.8120
PotEng = -3988.5613 E_bond = 1.3622 E_angle = 2.1331
E_dihed = 0.8202 E_impro = 0.0000 E_vdwl = 774.3207
E_coul = 14755.3133 E_long = -19522.5108 Press = 184.2674
Volume = 11081.4422
SHAKE stats (type/ave/delta) on step 1490000
2 1.08996 2.14808e-07
4 0.944967 0
5 0.999965 4.85675e-06
6 109.47 0.000388127
---------------- Step 1490000 ----- CPU = 4980.1804 (sec) ----------------
TotEng = -3398.9504 KinEng = 628.7239 Temp = 290.2622
PotEng = -4027.6743 E_bond = 0.2037 E_angle = 2.8282
E_dihed = 0.5355 E_impro = 0.0000 E_vdwl = 809.1112
E_coul = 14684.4880 E_long = -19524.8409 Press = 873.4826
Volume = 10840.9518
SHAKE stats (type/ave/delta) on step 1495000
2 1.08996 3.77026e-06
4 0.944967 0
5 0.999965 1.0221e-05
6 109.47 0.000772567
---------------- Step 1495000 ----- CPU = 4997.6246 (sec) ----------------
TotEng = -3384.3494 KinEng = 645.1340 Temp = 297.8382
PotEng = -4029.4834 E_bond = 0.1352 E_angle = 2.6831
E_dihed = 1.4816 E_impro = 0.0000 E_vdwl = 791.6757
E_coul = 14696.6109 E_long = -19522.0698 Press = 854.4324
Volume = 10806.8129
SHAKE stats (type/ave/delta) on step 1500000
2 1.09001 7.17839e-07
4 0.945011 0
5 1.00001 5.23802e-06
6 109.47 0.000464499
---------------- Step 1500000 ----- CPU = 5015.1390 (sec) ----------------
TotEng = -3354.9389 KinEng = 653.9768 Temp = 301.9206
PotEng = -4008.9157 E_bond = 0.1131 E_angle = 2.3140
E_dihed = 0.5214 E_impro = 0.0000 E_vdwl = 738.7784
E_coul = 14774.4640 E_long = -19525.1066 Press = -605.0313
Volume = 10986.4398
SHAKE stats (type/ave/delta) on step 1505000
2 1.08989 6.13691e-07
4 0.944903 0
5 0.999898 5.42653e-06
6 109.47 0.000486626
---------------- Step 1505000 ----- CPU = 5030.5307 (sec) ----------------
TotEng = -3376.4626 KinEng = 661.3113 Temp = 305.3067
PotEng = -4037.7738 E_bond = 0.0926 E_angle = 4.9349
E_dihed = 0.1225 E_impro = 0.0000 E_vdwl = 791.9490
E_coul = 14686.9486 E_long = -19521.8215 Press = 415.0097
Volume = 10931.1483
SHAKE stats (type/ave/delta) on step 1510000
2 1.09005 2.41174e-06
4 0.94504 0
5 1.00004 6.30675e-06
6 109.47 0.000525542
---------------- Step 1510000 ----- CPU = 5045.7703 (sec) ----------------
TotEng = -3320.7255 KinEng = 684.8487 Temp = 316.1732
PotEng = -4005.5743 E_bond = 1.0861 E_angle = 1.9223
E_dihed = 0.2186 E_impro = 0.0000 E_vdwl = 749.3604
E_coul = 14764.6445 E_long = -19522.8061 Press = -82.9078
Volume = 11038.7165
SHAKE stats (type/ave/delta) on step 1515000
2 1.09005 1.38196e-06
4 0.945039 0
5 1.00004 7.77411e-06
6 109.47 0.000540192
---------------- Step 1515000 ----- CPU = 5061.8964 (sec) ----------------
TotEng = -3402.3280 KinEng = 651.6939 Temp = 300.8667
PotEng = -4054.0219 E_bond = 0.2350 E_angle = 1.5727
E_dihed = 0.6144 E_impro = 0.0000 E_vdwl = 788.5099
E_coul = 14679.8745 E_long = -19524.8283 Press = 124.0795
Volume = 10954.2189
SHAKE stats (type/ave/delta) on step 1520000
2 1.08997 5.66371e-07
4 0.944977 0
5 0.999977 4.66791e-06
6 109.47 0.000370612
---------------- Step 1520000 ----- CPU = 5077.1699 (sec) ----------------
TotEng = -3401.7087 KinEng = 645.0606 Temp = 297.8043
PotEng = -4046.7693 E_bond = 0.3374 E_angle = 2.8250
E_dihed = 1.8324 E_impro = 0.0000 E_vdwl = 795.0103
E_coul = 14678.0168 E_long = -19524.7912 Press = 336.6639
Volume = 10869.9169
SHAKE stats (type/ave/delta) on step 1525000
2 1.09003 1.26308e-06
4 0.945024 0
5 1.00003 5.18518e-06
6 109.47 0.000540009
---------------- Step 1525000 ----- CPU = 5092.9874 (sec) ----------------
TotEng = -3421.8516 KinEng = 654.2415 Temp = 302.0428
PotEng = -4076.0930 E_bond = 0.0209 E_angle = 4.0290
E_dihed = 0.4488 E_impro = 0.0000 E_vdwl = 755.7335
E_coul = 14688.8657 E_long = -19525.1910 Press = -495.9556
Volume = 10961.4870
SHAKE stats (type/ave/delta) on step 1530000
2 1.09007 9.72533e-07
4 0.945057 0
5 1.00006 4.77516e-06
6 109.47 0.000382315
---------------- Step 1530000 ----- CPU = 5110.2249 (sec) ----------------
TotEng = -3376.6633 KinEng = 629.6397 Temp = 290.6849
PotEng = -4006.3030 E_bond = 0.0515 E_angle = 5.0323
E_dihed = 0.3560 E_impro = 0.0000 E_vdwl = 707.4266
E_coul = 14806.1543 E_long = -19525.3237 Press = -1186.0165
Volume = 11026.4307
SHAKE stats (type/ave/delta) on step 1535000
2 1.09002 1.25252e-06
4 0.945013 0
5 1.00001 7.85404e-06
6 109.47 0.00057546
---------------- Step 1535000 ----- CPU = 5127.7885 (sec) ----------------
TotEng = -3351.5775 KinEng = 644.1015 Temp = 297.3615
PotEng = -3995.6790 E_bond = 1.6708 E_angle = 4.2816
E_dihed = 0.4525 E_impro = 0.0000 E_vdwl = 763.4264
E_coul = 14758.6350 E_long = -19524.1454 Press = 118.9556
Volume = 10936.6528
SHAKE stats (type/ave/delta) on step 1540000
2 1.09002 4.15956e-06
4 0.945018 0
5 1.00002 1.40853e-05
6 109.47 0.00109654
---------------- Step 1540000 ----- CPU = 5145.3100 (sec) ----------------
TotEng = -3362.9998 KinEng = 647.7585 Temp = 299.0498
PotEng = -4010.7583 E_bond = 1.3513 E_angle = 4.8792
E_dihed = 0.1237 E_impro = 0.0000 E_vdwl = 734.0644
E_coul = 14774.5022 E_long = -19525.6790 Press = -702.2453
Volume = 11021.0540
SHAKE stats (type/ave/delta) on step 1545000
2 1.09006 8.32345e-07
4 0.945049 0
5 1.00005 9.0999e-06
6 109.47 0.000720017
---------------- Step 1545000 ----- CPU = 5162.5978 (sec) ----------------
TotEng = -3358.7932 KinEng = 642.7904 Temp = 296.7562
PotEng = -4001.5836 E_bond = 0.1292 E_angle = 3.7927
E_dihed = 1.1797 E_impro = 0.0000 E_vdwl = 747.0911
E_coul = 14770.9703 E_long = -19524.7466 Press = -329.3249
Volume = 11005.0271
SHAKE stats (type/ave/delta) on step 1550000
2 1.08997 1.46462e-06
4 0.944978 0
5 0.999977 6.4033e-06
6 109.47 0.00048735
---------------- Step 1550000 ----- CPU = 5179.2508 (sec) ----------------
TotEng = -3390.3277 KinEng = 642.5095 Temp = 296.6265
PotEng = -4032.8372 E_bond = 1.2013 E_angle = 4.8178
E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 761.1726
E_coul = 14722.8741 E_long = -19523.1905 Press = -507.4685
Volume = 11036.6356
SHAKE stats (type/ave/delta) on step 1555000
2 1.09006 1.78344e-06
4 0.945055 0
5 1.00006 4.25633e-06
6 109.47 0.00043191
---------------- Step 1555000 ----- CPU = 5196.0466 (sec) ----------------
TotEng = -3395.4467 KinEng = 621.3050 Temp = 286.8371
PotEng = -4016.7516 E_bond = 0.9199 E_angle = 2.6828
E_dihed = 1.2469 E_impro = 0.0000 E_vdwl = 742.6933
E_coul = 14759.3219 E_long = -19523.6164 Press = -971.5174
Volume = 11215.2933
SHAKE stats (type/ave/delta) on step 1560000
2 1.08994 1.95625e-07
4 0.94495 0
5 0.999948 3.76449e-06
6 109.47 0.000373303
---------------- Step 1560000 ----- CPU = 5213.2564 (sec) ----------------
TotEng = -3327.2408 KinEng = 657.6504 Temp = 303.6166
PotEng = -3984.8913 E_bond = 0.6571 E_angle = 3.1630
E_dihed = 0.0604 E_impro = 0.0000 E_vdwl = 731.5552
E_coul = 14801.2480 E_long = -19521.5750 Press = -336.8712
Volume = 10893.1580
SHAKE stats (type/ave/delta) on step 1565000
2 1.08992 1.02256e-06
4 0.944927 0
5 0.999924 6.46064e-06
6 109.47 0.000469483
---------------- Step 1565000 ----- CPU = 5230.3215 (sec) ----------------
TotEng = -3367.1144 KinEng = 636.5265 Temp = 293.8644
PotEng = -4003.6409 E_bond = 0.3875 E_angle = 5.3327
E_dihed = 0.3803 E_impro = 0.0000 E_vdwl = 742.9999
E_coul = 14771.3037 E_long = -19524.0451 Press = -565.0110
Volume = 11027.9969
SHAKE stats (type/ave/delta) on step 1570000
2 1.09002 1.08166e-06
4 0.94502 0
5 1.00002 4.38946e-06
6 109.47 0.000485266
---------------- Step 1570000 ----- CPU = 5247.4672 (sec) ----------------
TotEng = -3410.5421 KinEng = 627.3087 Temp = 289.6088
PotEng = -4037.8507 E_bond = 0.1267 E_angle = 4.8651
E_dihed = 0.1034 E_impro = 0.0000 E_vdwl = 779.1905
E_coul = 14702.9025 E_long = -19525.0390 Press = -139.6470
Volume = 11128.1196
SHAKE stats (type/ave/delta) on step 1575000
2 1.0899 3.86243e-06
4 0.944915 0
5 0.999911 1.28388e-05
6 109.47 0.00127571
---------------- Step 1575000 ----- CPU = 5264.1579 (sec) ----------------
TotEng = -3356.0114 KinEng = 657.2858 Temp = 303.4483
PotEng = -4013.2972 E_bond = 0.9993 E_angle = 7.2813
E_dihed = 0.4740 E_impro = 0.0000 E_vdwl = 771.8218
E_coul = 14731.1985 E_long = -19525.0722 Press = 13.1923
Volume = 10984.9691
SHAKE stats (type/ave/delta) on step 1580000
2 1.09008 5.02859e-06
4 0.945067 0
5 1.00007 8.28088e-06
6 109.47 0.00089793
---------------- Step 1580000 ----- CPU = 5280.9832 (sec) ----------------
TotEng = -3374.9198 KinEng = 676.7103 Temp = 312.4160
PotEng = -4051.6301 E_bond = 0.4261 E_angle = 3.0241
E_dihed = 0.1661 E_impro = 0.0000 E_vdwl = 786.1752
E_coul = 14682.1335 E_long = -19523.5551 Press = 428.2540
Volume = 10844.2728
SHAKE stats (type/ave/delta) on step 1585000
2 1.08997 6.91658e-07
4 0.944973 0
5 0.999972 4.60701e-06
6 109.47 0.00042018
---------------- Step 1585000 ----- CPU = 5297.6672 (sec) ----------------
TotEng = -3438.4227 KinEng = 604.1295 Temp = 278.9077
PotEng = -4042.5523 E_bond = 0.7282 E_angle = 5.5581
E_dihed = 0.3942 E_impro = 0.0000 E_vdwl = 783.2172
E_coul = 14694.3293 E_long = -19526.7792 Press = 189.9635
Volume = 11008.9009
SHAKE stats (type/ave/delta) on step 1590000
2 1.09 1.26722e-06
4 0.944998 0
5 1 6.19527e-06
6 109.47 0.000535618
---------------- Step 1590000 ----- CPU = 5314.5909 (sec) ----------------
TotEng = -3354.7031 KinEng = 659.6526 Temp = 304.5410
PotEng = -4014.3558 E_bond = 2.8379 E_angle = 2.2071
E_dihed = 1.3174 E_impro = 0.0000 E_vdwl = 727.2415
E_coul = 14773.8838 E_long = -19521.8435 Press = -947.4741
Volume = 10922.5718
SHAKE stats (type/ave/delta) on step 1595000
2 1.08995 3.42026e-06
4 0.944959 0
5 0.999958 1.1182e-05
6 109.47 0.000860275
---------------- Step 1595000 ----- CPU = 5331.3676 (sec) ----------------
TotEng = -3327.2330 KinEng = 658.7800 Temp = 304.1381
PotEng = -3986.0130 E_bond = 0.7375 E_angle = 2.6507
E_dihed = 0.8789 E_impro = 0.0000 E_vdwl = 823.8210
E_coul = 14708.0463 E_long = -19522.1474 Press = 1457.8609
Volume = 10945.2068
SHAKE stats (type/ave/delta) on step 1600000
2 1.08991 1.8865e-06
4 0.94492 0
5 0.999915 6.50887e-06
6 109.47 0.00063513
---------------- Step 1600000 ----- CPU = 5348.0988 (sec) ----------------
TotEng = -3362.1059 KinEng = 673.2056 Temp = 310.7980
PotEng = -4035.3115 E_bond = 0.1115 E_angle = 3.8411
E_dihed = 0.1050 E_impro = 0.0000 E_vdwl = 794.3375
E_coul = 14691.7779 E_long = -19525.4844 Press = 495.0824
Volume = 10923.2005
SHAKE stats (type/ave/delta) on step 1605000
2 1.09005 5.46794e-07
4 0.945043 0
5 1.00005 4.90595e-06
6 109.47 0.000388475
---------------- Step 1605000 ----- CPU = 5364.9978 (sec) ----------------
TotEng = -3406.6300 KinEng = 639.0330 Temp = 295.0215
PotEng = -4045.6630 E_bond = 0.1907 E_angle = 4.5961
E_dihed = 1.0320 E_impro = 0.0000 E_vdwl = 741.8368
E_coul = 14733.1465 E_long = -19526.4650 Press = -529.2644
Volume = 10882.1168
SHAKE stats (type/ave/delta) on step 1610000
2 1.09005 3.72901e-06
4 0.945042 0
5 1.00005 1.15808e-05
6 109.47 0.000931188
---------------- Step 1610000 ----- CPU = 5382.0213 (sec) ----------------
TotEng = -3405.9099 KinEng = 616.4286 Temp = 284.5858
PotEng = -4022.3385 E_bond = 0.3821 E_angle = 4.0264
E_dihed = 1.6349 E_impro = 0.0000 E_vdwl = 791.8577
E_coul = 14701.9812 E_long = -19522.2209 Press = 348.2936
Volume = 10892.0781
SHAKE stats (type/ave/delta) on step 1615000
2 1.09001 1.61704e-06
4 0.945007 0
5 1.00001 5.62452e-06
6 109.47 0.000568752
---------------- Step 1615000 ----- CPU = 5399.0111 (sec) ----------------
TotEng = -3401.2975 KinEng = 657.9103 Temp = 303.7366
PotEng = -4059.2078 E_bond = 0.0741 E_angle = 4.5455
E_dihed = 0.3989 E_impro = 0.0000 E_vdwl = 794.3534
E_coul = 14666.3894 E_long = -19524.9692 Press = 571.2813
Volume = 10740.1173
SHAKE stats (type/ave/delta) on step 1620000
2 1.09 3.03691e-06
4 0.945002 0
5 1 1.26312e-05
6 109.47 0.00124639
---------------- Step 1620000 ----- CPU = 5416.4374 (sec) ----------------
TotEng = -3369.7575 KinEng = 695.7876 Temp = 321.2234
PotEng = -4065.5451 E_bond = 1.7240 E_angle = 4.7917
E_dihed = 0.2685 E_impro = 0.0000 E_vdwl = 752.0584
E_coul = 14700.4363 E_long = -19524.8240 Press = -1060.8924
Volume = 11093.0289
SHAKE stats (type/ave/delta) on step 1625000
2 1.08985 4.99466e-06
4 0.944869 1.22125e-15
5 0.999862 1.45381e-05
6 109.47 0.000809203
---------------- Step 1625000 ----- CPU = 5433.4899 (sec) ----------------
TotEng = -3413.6027 KinEng = 626.7130 Temp = 289.3338
PotEng = -4040.3158 E_bond = 0.2648 E_angle = 4.7642
E_dihed = 0.3478 E_impro = 0.0000 E_vdwl = 744.7488
E_coul = 14734.5030 E_long = -19524.9443 Press = -1012.4206
Volume = 11181.7867
SHAKE stats (type/ave/delta) on step 1630000
2 1.08994 1.68281e-06
4 0.944945 0
5 0.999942 7.1687e-06
6 109.47 0.000926689
---------------- Step 1630000 ----- CPU = 5449.1240 (sec) ----------------
TotEng = -3287.0658 KinEng = 685.0932 Temp = 316.2861
PotEng = -3972.1590 E_bond = 0.1992 E_angle = 8.9252
E_dihed = 0.7381 E_impro = 0.0000 E_vdwl = 802.6962
E_coul = 14736.7765 E_long = -19521.4942 Press = 1482.5276
Volume = 10690.8868
SHAKE stats (type/ave/delta) on step 1635000
2 1.08998 2.88605e-06
4 0.944979 0
5 0.999978 4.5159e-06
6 109.47 0.000558727
---------------- Step 1635000 ----- CPU = 5465.3832 (sec) ----------------
TotEng = -3322.8791 KinEng = 671.9104 Temp = 310.2000
PotEng = -3994.7894 E_bond = 0.3908 E_angle = 4.9589
E_dihed = 0.4384 E_impro = 0.0000 E_vdwl = 712.1860
E_coul = 14809.4508 E_long = -19522.2143 Press = -798.0595
Volume = 10999.6759
SHAKE stats (type/ave/delta) on step 1640000
2 1.09 5.77212e-07
4 0.944996 0
5 0.999997 5.22214e-06
6 109.47 0.000497304
---------------- Step 1640000 ----- CPU = 5480.3670 (sec) ----------------
TotEng = -3299.2479 KinEng = 652.7235 Temp = 301.3420
PotEng = -3951.9714 E_bond = 0.7562 E_angle = 3.7898
E_dihed = 1.2925 E_impro = 0.0000 E_vdwl = 763.9819
E_coul = 14803.3547 E_long = -19525.1465 Press = 485.9821
Volume = 10969.8067
SHAKE stats (type/ave/delta) on step 1645000
2 1.08991 7.17793e-07
4 0.944925 0
5 0.999922 7.21113e-06
6 109.47 0.000772455
---------------- Step 1645000 ----- CPU = 5495.4095 (sec) ----------------
TotEng = -3323.4680 KinEng = 654.8769 Temp = 302.3362
PotEng = -3978.3448 E_bond = 0.7367 E_angle = 3.5639
E_dihed = 2.3282 E_impro = 0.0000 E_vdwl = 793.6189
E_coul = 14743.5798 E_long = -19522.1723 Press = 792.5543
Volume = 10988.5216
SHAKE stats (type/ave/delta) on step 1650000
2 1.09009 3.69384e-06
4 0.945073 0
5 1.00009 1.60627e-05
6 109.47 0.00133265
---------------- Step 1650000 ----- CPU = 5510.6825 (sec) ----------------
TotEng = -3416.3779 KinEng = 629.8822 Temp = 290.7969
PotEng = -4046.2601 E_bond = 0.4683 E_angle = 5.4620
E_dihed = 0.4284 E_impro = 0.0000 E_vdwl = 799.0424
E_coul = 14672.5595 E_long = -19524.2208 Press = 476.2828
Volume = 11001.1424
SHAKE stats (type/ave/delta) on step 1655000
2 1.09003 2.81705e-07
4 0.94503 0
5 1.00003 3.97376e-06
6 109.47 0.000372311
---------------- Step 1655000 ----- CPU = 5527.3239 (sec) ----------------
TotEng = -3389.5788 KinEng = 651.5151 Temp = 300.7841
PotEng = -4041.0939 E_bond = 0.0512 E_angle = 4.4774
E_dihed = 1.9088 E_impro = 0.0000 E_vdwl = 735.8188
E_coul = 14741.2035 E_long = -19524.5535 Press = -887.0044
Volume = 11164.7355
SHAKE stats (type/ave/delta) on step 1660000
2 1.08999 1.89659e-06
4 0.944987 0
5 0.999987 5.04935e-06
6 109.47 0.000502659
---------------- Step 1660000 ----- CPU = 5544.0032 (sec) ----------------
TotEng = -3351.3195 KinEng = 647.5234 Temp = 298.9413
PotEng = -3998.8429 E_bond = 0.6466 E_angle = 3.1254
E_dihed = 0.3944 E_impro = 0.0000 E_vdwl = 771.0963
E_coul = 14753.1961 E_long = -19527.3015 Press = 108.0568
Volume = 11175.5936
SHAKE stats (type/ave/delta) on step 1665000
2 1.09004 6.92594e-07
4 0.945032 0
5 1.00003 4.61998e-06
6 109.47 0.000430491
---------------- Step 1665000 ----- CPU = 5560.8003 (sec) ----------------
TotEng = -3391.0318 KinEng = 670.3714 Temp = 309.4895
PotEng = -4061.4032 E_bond = 0.1540 E_angle = 4.0766
E_dihed = 2.1187 E_impro = 0.0000 E_vdwl = 786.2917
E_coul = 14671.2437 E_long = -19525.2879 Press = 282.1795
Volume = 10853.4253
SHAKE stats (type/ave/delta) on step 1670000
2 1.08994 2.264e-06
4 0.944948 0
5 0.999945 7.9858e-06
6 109.47 0.000803941
---------------- Step 1670000 ----- CPU = 5578.0717 (sec) ----------------
TotEng = -3373.4750 KinEng = 643.8760 Temp = 297.2574
PotEng = -4017.3511 E_bond = 1.6373 E_angle = 3.6387
E_dihed = 1.5747 E_impro = 0.0000 E_vdwl = 718.7472
E_coul = 14779.1276 E_long = -19522.0766 Press = -760.7455
Volume = 11040.5400
SHAKE stats (type/ave/delta) on step 1675000
2 1.08992 3.14603e-06
4 0.944935 0
5 0.999931 7.92925e-06
6 109.47 0.000980641
---------------- Step 1675000 ----- CPU = 5595.2769 (sec) ----------------
TotEng = -3351.7084 KinEng = 662.9804 Temp = 306.0773
PotEng = -4014.6887 E_bond = 0.3881 E_angle = 6.1973
E_dihed = 0.1200 E_impro = 0.0000 E_vdwl = 740.9644
E_coul = 14764.5034 E_long = -19526.8620 Press = -927.9136
Volume = 11360.0837
SHAKE stats (type/ave/delta) on step 1680000
2 1.0899 8.03754e-06
4 0.944921 0
5 0.999909 1.49938e-05
6 109.47 0.00150115
---------------- Step 1680000 ----- CPU = 5612.5109 (sec) ----------------
TotEng = -3364.9295 KinEng = 673.3305 Temp = 310.8556
PotEng = -4038.2599 E_bond = 0.4440 E_angle = 4.7299
E_dihed = 0.4461 E_impro = 0.0000 E_vdwl = 776.9534
E_coul = 14706.5830 E_long = -19527.4162 Press = 494.1517
Volume = 10761.4015
SHAKE stats (type/ave/delta) on step 1685000
2 1.08996 6.92927e-07
4 0.944968 0
5 0.999967 5.05891e-06
6 109.47 0.000604083
---------------- Step 1685000 ----- CPU = 5629.8371 (sec) ----------------
TotEng = -3370.5690 KinEng = 640.1148 Temp = 295.5210
PotEng = -4010.6838 E_bond = 0.6224 E_angle = 3.8300
E_dihed = 1.3953 E_impro = 0.0000 E_vdwl = 775.5318
E_coul = 14734.0906 E_long = -19526.1540 Press = 266.0336
Volume = 10970.2124
SHAKE stats (type/ave/delta) on step 1690000
2 1.08988 9.79175e-08
4 0.944898 0
5 0.999893 3.8306e-06
6 109.47 0.000342142
---------------- Step 1690000 ----- CPU = 5647.1549 (sec) ----------------
TotEng = -3363.0318 KinEng = 664.5689 Temp = 306.8107
PotEng = -4027.6007 E_bond = 0.0293 E_angle = 3.5506
E_dihed = 1.4166 E_impro = 0.0000 E_vdwl = 746.4471
E_coul = 14745.1332 E_long = -19524.1776 Press = -324.4214
Volume = 11006.1469
SHAKE stats (type/ave/delta) on step 1695000
2 1.09005 7.50785e-08
4 0.945041 0
5 1.00004 3.99856e-06
6 109.47 0.000382041
---------------- Step 1695000 ----- CPU = 5664.6965 (sec) ----------------
TotEng = -3429.2771 KinEng = 622.1167 Temp = 287.2118
PotEng = -4051.3938 E_bond = 0.7280 E_angle = 4.4142
E_dihed = 1.2654 E_impro = 0.0000 E_vdwl = 761.1489
E_coul = 14705.0403 E_long = -19523.9906 Press = -411.5959
Volume = 10977.5415
SHAKE stats (type/ave/delta) on step 1700000
2 1.08997 2.49369e-07
4 0.944977 0
5 0.999977 3.79408e-06
6 109.47 0.000383079
---------------- Step 1700000 ----- CPU = 5682.0685 (sec) ----------------
TotEng = -3371.5811 KinEng = 662.3547 Temp = 305.7885
PotEng = -4033.9359 E_bond = 0.1986 E_angle = 1.7052
E_dihed = 0.2428 E_impro = 0.0000 E_vdwl = 745.5082
E_coul = 14740.9107 E_long = -19522.5013 Press = -695.1474
Volume = 11084.0472
SHAKE stats (type/ave/delta) on step 1705000
2 1.09005 4.38484e-06
4 0.945046 1.55431e-15
5 1.00005 1.06519e-05
6 109.47 0.00133653
---------------- Step 1705000 ----- CPU = 5699.3442 (sec) ----------------
TotEng = -3370.3928 KinEng = 652.8011 Temp = 301.3778
PotEng = -4023.1939 E_bond = 0.3503 E_angle = 4.3077
E_dihed = 0.7267 E_impro = 0.0000 E_vdwl = 788.9702
E_coul = 14705.8491 E_long = -19523.3979 Press = 392.9253
Volume = 10966.9251
SHAKE stats (type/ave/delta) on step 1710000
2 1.09006 5.85836e-07
4 0.945051 0
5 1.00005 4.44423e-06
6 109.47 0.000396605
---------------- Step 1710000 ----- CPU = 5716.8868 (sec) ----------------
TotEng = -3375.8215 KinEng = 647.7355 Temp = 299.0392
PotEng = -4023.5570 E_bond = 0.3196 E_angle = 3.3112
E_dihed = 0.3556 E_impro = 0.0000 E_vdwl = 780.5184
E_coul = 14715.8097 E_long = -19523.8714 Press = 126.8364
Volume = 11174.8968
SHAKE stats (type/ave/delta) on step 1715000
2 1.08994 1.52153e-06
4 0.944947 0
5 0.999945 7.4658e-06
6 109.47 0.000614895
---------------- Step 1715000 ----- CPU = 5734.7024 (sec) ----------------
TotEng = -3372.8558 KinEng = 627.3177 Temp = 289.6130
PotEng = -4000.1736 E_bond = 0.3705 E_angle = 3.2543
E_dihed = 1.1962 E_impro = 0.0000 E_vdwl = 759.1016
E_coul = 14761.4436 E_long = -19525.5397 Press = -153.3399
Volume = 11052.4014
SHAKE stats (type/ave/delta) on step 1720000
2 1.08999 2.08567e-08
4 0.944987 0
5 0.999987 3.4224e-06
6 109.47 0.000362509
---------------- Step 1720000 ----- CPU = 5751.9258 (sec) ----------------
TotEng = -3405.0158 KinEng = 647.4954 Temp = 298.9284
PotEng = -4052.5112 E_bond = 1.2228 E_angle = 1.8037
E_dihed = 0.4723 E_impro = 0.0000 E_vdwl = 797.5006
E_coul = 14670.7517 E_long = -19524.2624 Press = 380.4806
Volume = 11090.8893
SHAKE stats (type/ave/delta) on step 1725000
2 1.09007 1.1969e-06
4 0.94506 0
5 1.00006 5.39593e-06
6 109.47 0.000429917
---------------- Step 1725000 ----- CPU = 5769.0958 (sec) ----------------
TotEng = -3394.8166 KinEng = 608.3815 Temp = 280.8707
PotEng = -4003.1981 E_bond = 0.4693 E_angle = 3.6172
E_dihed = 2.2945 E_impro = 0.0000 E_vdwl = 729.6664
E_coul = 14787.6302 E_long = -19526.8757 Press = -826.7450
Volume = 11082.2776
SHAKE stats (type/ave/delta) on step 1730000
2 1.09007 5.55337e-07
4 0.945057 0
5 1.00006 5.18106e-06
6 109.47 0.000438413
---------------- Step 1730000 ----- CPU = 5786.7434 (sec) ----------------
TotEng = -3345.6922 KinEng = 673.0779 Temp = 310.7390
PotEng = -4018.7701 E_bond = 0.0170 E_angle = 2.9496
E_dihed = 1.8820 E_impro = 0.0000 E_vdwl = 779.9095
E_coul = 14719.4188 E_long = -19522.9471 Press = 265.7635
Volume = 11095.0362
SHAKE stats (type/ave/delta) on step 1735000
2 1.09002 7.13017e-07
4 0.945017 0
5 1.00002 4.89565e-06
6 109.47 0.000427731
---------------- Step 1735000 ----- CPU = 5803.8960 (sec) ----------------
TotEng = -3412.6192 KinEng = 642.8459 Temp = 296.7818
PotEng = -4055.4651 E_bond = 0.2898 E_angle = 1.2609
E_dihed = 0.2632 E_impro = 0.0000 E_vdwl = 744.7620
E_coul = 14723.5169 E_long = -19525.5579 Press = -515.5188
Volume = 10850.0710
SHAKE stats (type/ave/delta) on step 1740000
2 1.08998 6.74883e-07
4 0.944981 0
5 0.999981 4.97946e-06
6 109.47 0.000417789
---------------- Step 1740000 ----- CPU = 5820.8621 (sec) ----------------
TotEng = -3337.6825 KinEng = 666.8258 Temp = 307.8526
PotEng = -4004.5083 E_bond = 0.0918 E_angle = 6.5500
E_dihed = 0.2300 E_impro = 0.0000 E_vdwl = 751.2758
E_coul = 14760.8731 E_long = -19523.5290 Press = -403.4663
Volume = 11129.0868
SHAKE stats (type/ave/delta) on step 1745000
2 1.08996 2.18468e-06
4 0.944962 0
5 0.99996 1.08054e-05
6 109.47 0.000862749
---------------- Step 1745000 ----- CPU = 5838.0489 (sec) ----------------
TotEng = -3350.5869 KinEng = 662.1251 Temp = 305.6825
PotEng = -4012.7120 E_bond = 1.4110 E_angle = 3.3422
E_dihed = 0.3032 E_impro = 0.0000 E_vdwl = 738.7426
E_coul = 14768.4610 E_long = -19524.9720 Press = -342.8109
Volume = 11010.4970
SHAKE stats (type/ave/delta) on step 1750000
2 1.08998 1.07232e-06
4 0.94498 0
5 0.99998 5.36437e-06
6 109.47 0.000398183
---------------- Step 1750000 ----- CPU = 5855.0443 (sec) ----------------
TotEng = -3390.3861 KinEng = 636.3913 Temp = 293.8020
PotEng = -4026.7775 E_bond = 0.2764 E_angle = 6.5601
E_dihed = 1.0847 E_impro = 0.0000 E_vdwl = 797.2547
E_coul = 14690.7782 E_long = -19522.7315 Press = 25.7329
Volume = 11221.9288
SHAKE stats (type/ave/delta) on step 1755000
2 1.08998 3.27564e-06
4 0.944985 0
5 0.999986 9.89407e-06
6 109.47 0.00101617
---------------- Step 1755000 ----- CPU = 5870.7200 (sec) ----------------
TotEng = -3350.7354 KinEng = 644.7670 Temp = 297.6688
PotEng = -3995.5024 E_bond = 1.3403 E_angle = 2.9561
E_dihed = 1.1423 E_impro = 0.0000 E_vdwl = 737.6364
E_coul = 14785.1052 E_long = -19523.6828 Press = -530.7997
Volume = 11044.7354
SHAKE stats (type/ave/delta) on step 1760000
2 1.09 1.03363e-06
4 0.945 0
5 1 7.95514e-06
6 109.47 0.000463175
---------------- Step 1760000 ----- CPU = 5887.4821 (sec) ----------------
TotEng = -3361.1708 KinEng = 652.3119 Temp = 301.1520
PotEng = -4013.4826 E_bond = 0.0936 E_angle = 3.2126
E_dihed = 0.2051 E_impro = 0.0000 E_vdwl = 761.9970
E_coul = 14743.4253 E_long = -19522.4163 Press = -67.9460
Volume = 11099.2328
SHAKE stats (type/ave/delta) on step 1765000
2 1.08986 1.47907e-06
4 0.944874 0
5 0.999869 8.19804e-06
6 109.47 0.000679884
---------------- Step 1765000 ----- CPU = 5902.9559 (sec) ----------------
TotEng = -3322.2848 KinEng = 646.8125 Temp = 298.6131
PotEng = -3969.0972 E_bond = 2.0168 E_angle = 2.3042
E_dihed = 1.2619 E_impro = 0.0000 E_vdwl = 734.7845
E_coul = 14816.3058 E_long = -19525.7704 Press = -533.6088
Volume = 11140.1593
SHAKE stats (type/ave/delta) on step 1770000
2 1.08987 9.44985e-08
4 0.944888 0
5 0.999883 4.22915e-06
6 109.47 0.000357353
---------------- Step 1770000 ----- CPU = 5918.4550 (sec) ----------------
TotEng = -3391.9206 KinEng = 650.7205 Temp = 300.4173
PotEng = -4042.6410 E_bond = 0.0640 E_angle = 6.7248
E_dihed = 0.6207 E_impro = 0.0000 E_vdwl = 848.2435
E_coul = 14626.9865 E_long = -19525.2805 Press = 1391.1765
Volume = 11022.2376
SHAKE stats (type/ave/delta) on step 1775000
2 1.09004 1.11338e-06
4 0.945037 0
5 1.00004 8.09155e-06
6 109.47 0.00057272
---------------- Step 1775000 ----- CPU = 5934.5252 (sec) ----------------
TotEng = -3391.9481 KinEng = 662.7211 Temp = 305.9576
PotEng = -4054.6693 E_bond = 0.0517 E_angle = 2.0098
E_dihed = 0.1310 E_impro = 0.0000 E_vdwl = 767.7612
E_coul = 14699.2673 E_long = -19523.8902 Press = -286.1033
Volume = 10932.3064
SHAKE stats (type/ave/delta) on step 1780000
2 1.08996 1.76404e-06
4 0.944969 0
5 0.999967 8.86661e-06
6 109.47 0.000813069
---------------- Step 1780000 ----- CPU = 5951.5758 (sec) ----------------
TotEng = -3353.8085 KinEng = 672.2135 Temp = 310.3400
PotEng = -4026.0220 E_bond = 1.7552 E_angle = 4.0439
E_dihed = 0.2888 E_impro = 0.0000 E_vdwl = 767.4561
E_coul = 14726.6372 E_long = -19526.2032 Press = 357.3123
Volume = 10745.0369
SHAKE stats (type/ave/delta) on step 1785000
2 1.09 1.77955e-06
4 0.945001 0
5 1 4.03012e-06
6 109.47 0.000419718
---------------- Step 1785000 ----- CPU = 5968.6897 (sec) ----------------
TotEng = -3427.9466 KinEng = 634.9482 Temp = 293.1357
PotEng = -4062.8948 E_bond = 0.5062 E_angle = 3.0034
E_dihed = 0.3607 E_impro = 0.0000 E_vdwl = 749.0209
E_coul = 14706.9024 E_long = -19522.6883 Press = -216.4782
Volume = 10722.0020
SHAKE stats (type/ave/delta) on step 1790000
2 1.09 5.23253e-07
4 0.945002 0
5 1 6.66024e-06
6 109.47 0.000541931
---------------- Step 1790000 ----- CPU = 5985.5807 (sec) ----------------
TotEng = -3296.9045 KinEng = 662.5618 Temp = 305.8841
PotEng = -3959.4664 E_bond = 0.9028 E_angle = 5.4997
E_dihed = 0.1928 E_impro = 0.0000 E_vdwl = 744.4075
E_coul = 14814.8934 E_long = -19525.3626 Press = 206.7666
Volume = 10889.9420
SHAKE stats (type/ave/delta) on step 1795000
2 1.08992 2.60726e-07
4 0.944928 0
5 0.999925 4.2492e-06
6 109.47 0.00042438
---------------- Step 1795000 ----- CPU = 6002.5848 (sec) ----------------
TotEng = -3437.2154 KinEng = 642.6175 Temp = 296.6764
PotEng = -4079.8329 E_bond = 0.5703 E_angle = 6.1665
E_dihed = 0.9434 E_impro = 0.0000 E_vdwl = 772.5973
E_coul = 14664.8187 E_long = -19524.9291 Press = -279.1644
Volume = 10988.7096
SHAKE stats (type/ave/delta) on step 1800000
2 1.08988 3.96892e-07
4 0.944899 0
5 0.999894 4.45078e-06
6 109.47 0.000401013
---------------- Step 1800000 ----- CPU = 6019.3694 (sec) ----------------
TotEng = -3382.5221 KinEng = 641.9538 Temp = 296.3700
PotEng = -4024.4759 E_bond = 0.0497 E_angle = 3.3028
E_dihed = 0.8016 E_impro = 0.0000 E_vdwl = 723.9051
E_coul = 14773.3237 E_long = -19525.8588 Press = -804.5946
Volume = 10884.8555
SHAKE stats (type/ave/delta) on step 1805000
2 1.09 1.25621e-06
4 0.945004 0
5 1 6.91303e-06
6 109.47 0.000634028
---------------- Step 1805000 ----- CPU = 6036.3781 (sec) ----------------
TotEng = -3440.0929 KinEng = 644.9710 Temp = 297.7630
PotEng = -4085.0640 E_bond = 0.4039 E_angle = 5.6768
E_dihed = 0.5237 E_impro = 0.0000 E_vdwl = 780.4756
E_coul = 14654.1244 E_long = -19526.2684 Press = 57.1757
Volume = 10655.1499
SHAKE stats (type/ave/delta) on step 1810000
2 1.09006 2.62736e-07
4 0.945049 0
5 1.00005 1.00204e-05
6 109.47 0.000612857
---------------- Step 1810000 ----- CPU = 6053.2518 (sec) ----------------
TotEng = -3357.2270 KinEng = 666.8267 Temp = 307.8530
PotEng = -4024.0537 E_bond = 0.4957 E_angle = 4.1156
E_dihed = 1.5549 E_impro = 0.0000 E_vdwl = 809.7098
E_coul = 14682.6958 E_long = -19522.6255 Press = 961.1304
Volume = 10976.1039
SHAKE stats (type/ave/delta) on step 1815000
2 1.08999 1.27949e-06
4 0.944991 0
5 0.999991 6.11899e-06
6 109.47 0.000686756
---------------- Step 1815000 ----- CPU = 6070.1023 (sec) ----------------
TotEng = -3355.8299 KinEng = 642.7231 Temp = 296.7251
PotEng = -3998.5529 E_bond = 0.1929 E_angle = 1.5867
E_dihed = 0.5866 E_impro = 0.0000 E_vdwl = 771.3191
E_coul = 14753.7725 E_long = -19526.0108 Press = 355.7560
Volume = 10943.6381
SHAKE stats (type/ave/delta) on step 1820000
2 1.08995 3.48646e-07
4 0.944957 0
5 0.999955 3.85546e-06
6 109.47 0.000480553
---------------- Step 1820000 ----- CPU = 6087.0349 (sec) ----------------
TotEng = -3407.2026 KinEng = 627.8052 Temp = 289.8380
PotEng = -4035.0079 E_bond = 0.1826 E_angle = 1.4234
E_dihed = 0.6118 E_impro = 0.0000 E_vdwl = 782.7375
E_coul = 14702.4277 E_long = -19522.3908 Press = 93.3131
Volume = 11102.7925
SHAKE stats (type/ave/delta) on step 1825000
2 1.09006 1.31446e-06
4 0.945055 0
5 1.00006 6.05804e-06
6 109.47 0.000682693
---------------- Step 1825000 ----- CPU = 6103.9415 (sec) ----------------
TotEng = -3316.8310 KinEng = 681.2770 Temp = 314.5243
PotEng = -3998.1080 E_bond = 0.0817 E_angle = 4.4661
E_dihed = 1.4199 E_impro = 0.0000 E_vdwl = 792.8429
E_coul = 14729.4956 E_long = -19526.4142 Press = 708.0156
Volume = 11023.6635
SHAKE stats (type/ave/delta) on step 1830000
2 1.08983 2.21011e-07
4 0.944854 0
5 0.999847 4.77762e-06
6 109.47 0.000369298
---------------- Step 1830000 ----- CPU = 6120.4805 (sec) ----------------
TotEng = -3387.3483 KinEng = 671.6176 Temp = 310.0648
PotEng = -4058.9659 E_bond = 0.0260 E_angle = 2.9066
E_dihed = 0.3265 E_impro = 0.0000 E_vdwl = 772.4851
E_coul = 14689.5084 E_long = -19524.2185 Press = -124.5118
Volume = 11017.5185
SHAKE stats (type/ave/delta) on step 1835000
2 1.09001 2.43208e-06
4 0.945008 0
5 1.00001 1.15208e-05
6 109.47 0.000821637
---------------- Step 1835000 ----- CPU = 6137.1564 (sec) ----------------
TotEng = -3371.1897 KinEng = 601.2251 Temp = 277.5668
PotEng = -3972.4148 E_bond = 0.6886 E_angle = 4.4146
E_dihed = 0.1849 E_impro = 0.0000 E_vdwl = 766.6867
E_coul = 14779.1092 E_long = -19523.4989 Press = 60.1133
Volume = 11203.8240
SHAKE stats (type/ave/delta) on step 1840000
2 1.08995 4.30937e-07
4 0.944953 0
5 0.999951 3.72893e-06
6 109.47 0.000406812
---------------- Step 1840000 ----- CPU = 6154.2613 (sec) ----------------
TotEng = -3400.9405 KinEng = 629.5799 Temp = 290.6574
PotEng = -4030.5205 E_bond = 0.5308 E_angle = 4.9501
E_dihed = 0.3342 E_impro = 0.0000 E_vdwl = 745.9669
E_coul = 14743.5919 E_long = -19525.8944 Press = -611.6637
Volume = 10905.7448
SHAKE stats (type/ave/delta) on step 1845000
2 1.09004 6.33884e-07
4 0.945034 0
5 1.00004 5.3521e-06
6 109.47 0.000372944
---------------- Step 1845000 ----- CPU = 6171.6195 (sec) ----------------
TotEng = -3313.9627 KinEng = 701.3792 Temp = 323.8049
PotEng = -4015.3419 E_bond = 0.2659 E_angle = 3.8315
E_dihed = 0.3288 E_impro = 0.0000 E_vdwl = 753.1843
E_coul = 14751.5112 E_long = -19524.4637 Press = -280.7105
Volume = 11102.0644
SHAKE stats (type/ave/delta) on step 1850000
2 1.08995 2.08639e-06
4 0.94496 0
5 0.999958 6.7634e-06
6 109.47 0.000584975
---------------- Step 1850000 ----- CPU = 6188.9413 (sec) ----------------
TotEng = -3443.1935 KinEng = 640.6652 Temp = 295.7751
PotEng = -4083.8587 E_bond = 0.1460 E_angle = 4.9423
E_dihed = 0.1252 E_impro = 0.0000 E_vdwl = 863.2717
E_coul = 14571.4937 E_long = -19523.8376 Press = 1818.1660
Volume = 10664.1515
SHAKE stats (type/ave/delta) on step 1855000
2 1.08996 5.21857e-06
4 0.944962 0
5 0.999962 7.40758e-06
6 109.47 0.000791414
---------------- Step 1855000 ----- CPU = 6205.7250 (sec) ----------------
TotEng = -3333.5594 KinEng = 665.5820 Temp = 307.2784
PotEng = -3999.1414 E_bond = 0.1589 E_angle = 5.0663
E_dihed = 1.0634 E_impro = 0.0000 E_vdwl = 766.5488
E_coul = 14751.6243 E_long = -19523.6032 Press = 543.8877
Volume = 10844.5210
SHAKE stats (type/ave/delta) on step 1860000
2 1.0901 2.34219e-07
4 0.94509 0
5 1.0001 3.52569e-06
6 109.47 0.000371641
---------------- Step 1860000 ----- CPU = 6222.6702 (sec) ----------------
TotEng = -3423.7371 KinEng = 598.5885 Temp = 276.3496
PotEng = -4022.3256 E_bond = 0.1256 E_angle = 4.3360
E_dihed = 2.0332 E_impro = 0.0000 E_vdwl = 771.4429
E_coul = 14724.4755 E_long = -19524.7388 Press = -133.1484
Volume = 10986.1580
SHAKE stats (type/ave/delta) on step 1865000
2 1.08999 7.17351e-07
4 0.944991 0
5 0.999992 4.01057e-06
6 109.47 0.000355689
---------------- Step 1865000 ----- CPU = 6239.3186 (sec) ----------------
TotEng = -3409.8530 KinEng = 633.1560 Temp = 292.3083
PotEng = -4043.0090 E_bond = 1.5722 E_angle = 6.3357
E_dihed = 0.3088 E_impro = 0.0000 E_vdwl = 766.7397
E_coul = 14708.8878 E_long = -19526.8533 Press = -189.6232
Volume = 10941.8669
SHAKE stats (type/ave/delta) on step 1870000
2 1.09011 2.1422e-06
4 0.945091 0
5 1.0001 1.07853e-05
6 109.47 0.000947323
---------------- Step 1870000 ----- CPU = 6256.3331 (sec) ----------------
TotEng = -3338.8077 KinEng = 660.1467 Temp = 304.7691
PotEng = -3998.9544 E_bond = 0.0101 E_angle = 5.9682
E_dihed = 0.3826 E_impro = 0.0000 E_vdwl = 746.0042
E_coul = 14773.3715 E_long = -19524.6911 Press = -339.4029
Volume = 11058.2497
SHAKE stats (type/ave/delta) on step 1875000
2 1.08991 1.73846e-06
4 0.944921 0
5 0.999917 7.25156e-06
6 109.47 0.000606838
---------------- Step 1875000 ----- CPU = 6273.2939 (sec) ----------------
TotEng = -3363.8926 KinEng = 627.3932 Temp = 289.6478
PotEng = -3991.2859 E_bond = 0.3187 E_angle = 4.0901
E_dihed = 0.8128 E_impro = 0.0000 E_vdwl = 712.7466
E_coul = 14812.5780 E_long = -19521.8320 Press = -920.2817
Volume = 10902.6465
SHAKE stats (type/ave/delta) on step 1880000
2 1.09013 8.91476e-07
4 0.945116 0
5 1.00012 6.1262e-06
6 109.47 0.000540984
---------------- Step 1880000 ----- CPU = 6288.8839 (sec) ----------------
TotEng = -3447.1133 KinEng = 660.8847 Temp = 305.1098
PotEng = -4107.9979 E_bond = 0.4920 E_angle = 3.6380
E_dihed = 0.0908 E_impro = 0.0000 E_vdwl = 729.9586
E_coul = 14684.1683 E_long = -19526.3457 Press = -1401.4422
Volume = 11050.7205
SHAKE stats (type/ave/delta) on step 1885000
2 1.08987 1.53422e-06
4 0.944887 0
5 0.999881 6.36775e-06
6 109.47 0.000791479
---------------- Step 1885000 ----- CPU = 6304.0927 (sec) ----------------
TotEng = -3425.1034 KinEng = 628.8119 Temp = 290.3028
PotEng = -4053.9153 E_bond = 0.4661 E_angle = 5.8976
E_dihed = 0.6727 E_impro = 0.0000 E_vdwl = 785.4246
E_coul = 14678.2167 E_long = -19524.5930 Press = 130.0236
Volume = 11051.9448
SHAKE stats (type/ave/delta) on step 1890000
2 1.08994 4.18573e-07
4 0.944951 0
5 0.999949 3.78189e-06
6 109.47 0.00033696
---------------- Step 1890000 ----- CPU = 6319.4254 (sec) ----------------
TotEng = -3354.8888 KinEng = 657.8298 Temp = 303.6994
PotEng = -4012.7186 E_bond = 1.1869 E_angle = 2.6639
E_dihed = 2.4589 E_impro = 0.0000 E_vdwl = 748.3857
E_coul = 14753.6588 E_long = -19521.0728 Press = -528.9380
Volume = 11061.1946
SHAKE stats (type/ave/delta) on step 1895000
2 1.08987 1.4922e-06
4 0.944891 0
5 0.999882 1.28451e-05
6 109.47 0.00146332
---------------- Step 1895000 ----- CPU = 6334.6927 (sec) ----------------
TotEng = -3359.8173 KinEng = 652.5532 Temp = 301.2634
PotEng = -4012.3705 E_bond = 0.0998 E_angle = 5.2705
E_dihed = 0.8021 E_impro = 0.0000 E_vdwl = 769.1722
E_coul = 14737.4122 E_long = -19525.1272 Press = 454.5993
Volume = 10806.0507
SHAKE stats (type/ave/delta) on step 1900000
2 1.09008 8.6834e-07
4 0.945074 0
5 1.00008 4.53855e-06
6 109.47 0.000489074
---------------- Step 1900000 ----- CPU = 6350.1446 (sec) ----------------
TotEng = -3357.1116 KinEng = 640.1726 Temp = 295.5477
PotEng = -3997.2842 E_bond = 0.7912 E_angle = 5.5136
E_dihed = 1.6129 E_impro = 0.0000 E_vdwl = 743.2091
E_coul = 14774.2213 E_long = -19522.6323 Press = -332.5044
Volume = 10875.7379
SHAKE stats (type/ave/delta) on step 1905000
2 1.08994 7.93389e-06
4 0.944947 0
5 0.999946 1.37639e-05
6 109.47 0.00166694
---------------- Step 1905000 ----- CPU = 6367.1006 (sec) ----------------
TotEng = -3420.8370 KinEng = 654.7179 Temp = 302.2628
PotEng = -4075.5549 E_bond = 0.3458 E_angle = 2.5370
E_dihed = 0.9840 E_impro = 0.0000 E_vdwl = 835.4692
E_coul = 14610.1239 E_long = -19525.0149 Press = 934.2921
Volume = 11015.3529
SHAKE stats (type/ave/delta) on step 1910000
2 1.09007 1.43417e-06
4 0.945058 0
5 1.00006 5.81662e-06
6 109.47 0.000523489
---------------- Step 1910000 ----- CPU = 6384.0464 (sec) ----------------
TotEng = -3303.4410 KinEng = 688.2718 Temp = 317.7536
PotEng = -3991.7128 E_bond = 0.3203 E_angle = 2.6524
E_dihed = 0.2784 E_impro = 0.0000 E_vdwl = 747.2153
E_coul = 14775.7695 E_long = -19517.9488 Press = -3.2872
Volume = 11123.0896
SHAKE stats (type/ave/delta) on step 1915000
2 1.08996 5.58722e-07
4 0.944966 0
5 0.999965 5.29433e-06
6 109.47 0.000452085
---------------- Step 1915000 ----- CPU = 6400.9542 (sec) ----------------
TotEng = -3330.1234 KinEng = 684.0116 Temp = 315.7868
PotEng = -4014.1351 E_bond = 0.4409 E_angle = 5.3956
E_dihed = 1.8132 E_impro = 0.0000 E_vdwl = 745.3092
E_coul = 14756.4542 E_long = -19523.5481 Press = -243.3715
Volume = 10881.7413
SHAKE stats (type/ave/delta) on step 1920000
2 1.09005 7.57366e-07
4 0.945043 0
5 1.00005 9.5711e-06
6 109.47 0.000767171
---------------- Step 1920000 ----- CPU = 6417.7611 (sec) ----------------
TotEng = -3360.5955 KinEng = 662.8457 Temp = 306.0151
PotEng = -4023.4412 E_bond = 0.6235 E_angle = 5.3224
E_dihed = 1.6692 E_impro = 0.0000 E_vdwl = 737.5256
E_coul = 14756.6211 E_long = -19525.2029 Press = -624.8939
Volume = 10949.2929
SHAKE stats (type/ave/delta) on step 1925000
2 1.09002 1.52038e-06
4 0.945016 0
5 1.00002 9.05359e-06
6 109.47 0.000651483
---------------- Step 1925000 ----- CPU = 6434.6560 (sec) ----------------
TotEng = -3419.0009 KinEng = 644.3932 Temp = 297.4962
PotEng = -4063.3941 E_bond = 0.2406 E_angle = 2.8999
E_dihed = 0.3316 E_impro = 0.0000 E_vdwl = 820.3140
E_coul = 14637.5009 E_long = -19524.6810 Press = 930.9891
Volume = 10745.6445
SHAKE stats (type/ave/delta) on step 1930000
2 1.08984 1.23337e-06
4 0.94486 0
5 0.999854 6.77562e-06
6 109.47 0.000814399
---------------- Step 1930000 ----- CPU = 6451.6718 (sec) ----------------
TotEng = -3306.0531 KinEng = 662.9614 Temp = 306.0686
PotEng = -3969.0146 E_bond = 0.0882 E_angle = 2.6277
E_dihed = 1.3968 E_impro = 0.0000 E_vdwl = 738.2669
E_coul = 14805.6638 E_long = -19517.0579 Press = -556.2180
Volume = 11168.1048
SHAKE stats (type/ave/delta) on step 1935000
2 1.08995 1.25021e-06
4 0.944961 0
5 0.999959 4.77259e-06
6 109.47 0.000463309
---------------- Step 1935000 ----- CPU = 6468.6850 (sec) ----------------
TotEng = -3359.3333 KinEng = 677.6577 Temp = 312.8534
PotEng = -4036.9910 E_bond = 0.5499 E_angle = 3.8035
E_dihed = 0.1598 E_impro = 0.0000 E_vdwl = 743.7638
E_coul = 14739.8073 E_long = -19525.0753 Press = -526.5196
Volume = 10912.9067
SHAKE stats (type/ave/delta) on step 1940000
2 1.08985 4.22351e-06
4 0.944872 0
5 0.999865 7.52015e-06
6 109.47 0.000945212
---------------- Step 1940000 ----- CPU = 6485.9523 (sec) ----------------
TotEng = -3341.3498 KinEng = 670.8356 Temp = 309.7038
PotEng = -4012.1854 E_bond = 0.8531 E_angle = 3.3040
E_dihed = 1.7317 E_impro = 0.0000 E_vdwl = 717.0413
E_coul = 14787.9274 E_long = -19523.0429 Press = -734.5720
Volume = 10912.6794
SHAKE stats (type/ave/delta) on step 1945000
2 1.0899 6.53382e-06
4 0.944912 0
5 0.999909 7.04324e-06
6 109.47 0.000917013
---------------- Step 1945000 ----- CPU = 6502.5225 (sec) ----------------
TotEng = -3367.6221 KinEng = 650.3142 Temp = 300.2297
PotEng = -4017.9363 E_bond = 0.3612 E_angle = 3.8993
E_dihed = 0.5231 E_impro = 0.0000 E_vdwl = 715.9598
E_coul = 14785.3566 E_long = -19524.0363 Press = -937.4125
Volume = 11005.3980
SHAKE stats (type/ave/delta) on step 1950000
2 1.09007 2.43421e-06
4 0.945061 0
5 1.00007 7.30946e-06
6 109.47 0.000511481
---------------- Step 1950000 ----- CPU = 6519.2792 (sec) ----------------
TotEng = -3438.1682 KinEng = 656.1253 Temp = 302.9125
PotEng = -4094.2935 E_bond = 2.0120 E_angle = 5.2856
E_dihed = 0.6657 E_impro = 0.0000 E_vdwl = 824.6918
E_coul = 14596.6795 E_long = -19523.6281 Press = 747.0662
Volume = 10830.1226
SHAKE stats (type/ave/delta) on step 1955000
2 1.08993 2.49985e-06
4 0.94494 0
5 0.999937 8.1225e-06
6 109.47 0.000683562
---------------- Step 1955000 ----- CPU = 6536.0542 (sec) ----------------
TotEng = -3384.9518 KinEng = 644.5851 Temp = 297.5848
PotEng = -4029.5369 E_bond = 0.8168 E_angle = 3.7353
E_dihed = 0.3439 E_impro = 0.0000 E_vdwl = 782.7538
E_coul = 14706.7438 E_long = -19523.9306 Press = 235.5355
Volume = 10883.6712
SHAKE stats (type/ave/delta) on step 1960000
2 1.08996 1.34713e-06
4 0.944967 0
5 0.999966 4.42869e-06
6 109.47 0.000479549
---------------- Step 1960000 ----- CPU = 6552.9321 (sec) ----------------
TotEng = -3374.2374 KinEng = 651.1400 Temp = 300.6110
PotEng = -4025.3774 E_bond = 0.0602 E_angle = 5.0944
E_dihed = 2.3793 E_impro = 0.0000 E_vdwl = 706.1593
E_coul = 14785.5441 E_long = -19524.6147 Press = -1182.9346
Volume = 10927.3211
SHAKE stats (type/ave/delta) on step 1965000
2 1.09009 3.25996e-06
4 0.945074 0
5 1.00008 8.41086e-06
6 109.47 0.000686085
---------------- Step 1965000 ----- CPU = 6569.8295 (sec) ----------------
TotEng = -3301.3922 KinEng = 676.0821 Temp = 312.1260
PotEng = -3977.4744 E_bond = 0.9801 E_angle = 6.4661
E_dihed = 0.1679 E_impro = 0.0000 E_vdwl = 730.3464
E_coul = 14806.3991 E_long = -19521.8340 Press = -738.4890
Volume = 11317.5022
SHAKE stats (type/ave/delta) on step 1970000
2 1.08999 3.91427e-06
4 0.944994 0
5 0.999993 6.13804e-06
6 109.47 0.000641018
---------------- Step 1970000 ----- CPU = 6586.5385 (sec) ----------------
TotEng = -3307.7763 KinEng = 702.4036 Temp = 324.2778
PotEng = -4010.1799 E_bond = 1.5646 E_angle = 6.5732
E_dihed = 1.2136 E_impro = 0.0000 E_vdwl = 800.1557
E_coul = 14704.2663 E_long = -19523.9532 Press = 591.6879
Volume = 10922.9932
SHAKE stats (type/ave/delta) on step 1975000
2 1.09011 2.61579e-06
4 0.945093 0
5 1.0001 7.62852e-06
6 109.47 0.000492142
---------------- Step 1975000 ----- CPU = 6603.5136 (sec) ----------------
TotEng = -3341.3799 KinEng = 673.9752 Temp = 311.1533
PotEng = -4015.3550 E_bond = 0.6998 E_angle = 5.6486
E_dihed = 1.4543 E_impro = 0.0000 E_vdwl = 786.0753
E_coul = 14715.0680 E_long = -19524.3011 Press = 358.4717
Volume = 10994.3612
SHAKE stats (type/ave/delta) on step 1980000
2 1.08996 6.03451e-06
4 0.94496 0
5 0.99996 1.18926e-05
6 109.47 0.00117878
---------------- Step 1980000 ----- CPU = 6619.9358 (sec) ----------------
TotEng = -3304.6910 KinEng = 685.4458 Temp = 316.4489
PotEng = -3990.1368 E_bond = 0.9090 E_angle = 3.6051
E_dihed = 1.2514 E_impro = 0.0000 E_vdwl = 722.5980
E_coul = 14808.0334 E_long = -19526.5336 Press = -571.1229
Volume = 10889.3233
SHAKE stats (type/ave/delta) on step 1985000
2 1.09006 1.57593e-07
4 0.945052 0
5 1.00006 3.34281e-06
6 109.47 0.000384297
---------------- Step 1985000 ----- CPU = 6636.7014 (sec) ----------------
TotEng = -3367.0002 KinEng = 622.0045 Temp = 287.1600
PotEng = -3989.0046 E_bond = 0.6067 E_angle = 3.9976
E_dihed = 1.4161 E_impro = 0.0000 E_vdwl = 814.2646
E_coul = 14715.9879 E_long = -19525.2775 Press = 1217.2759
Volume = 10877.8076
SHAKE stats (type/ave/delta) on step 1990000
2 1.08998 1.35055e-06
4 0.944985 0
5 0.999985 3.87766e-06
6 109.47 0.000391376
---------------- Step 1990000 ----- CPU = 6653.5922 (sec) ----------------
TotEng = -3422.5311 KinEng = 653.6193 Temp = 301.7556
PotEng = -4076.1504 E_bond = 0.7696 E_angle = 3.8141
E_dihed = 0.1837 E_impro = 0.0000 E_vdwl = 723.9754
E_coul = 14720.6697 E_long = -19525.5629 Press = -1272.8100
Volume = 11134.3005
SHAKE stats (type/ave/delta) on step 1995000
2 1.09012 9.98063e-07
4 0.945107 0
5 1.00011 5.93786e-06
6 109.47 0.00059238
---------------- Step 1995000 ----- CPU = 6670.4176 (sec) ----------------
TotEng = -3405.3607 KinEng = 648.5664 Temp = 299.4228
PotEng = -4053.9271 E_bond = 0.7261 E_angle = 1.9569
E_dihed = 0.1006 E_impro = 0.0000 E_vdwl = 776.7034
E_coul = 14689.2633 E_long = -19522.6775 Press = 147.1069
Volume = 10976.2384
SHAKE stats (type/ave/delta) on step 2000000
2 1.08997 2.18516e-06
4 0.944973 0
5 0.999972 9.12187e-06
6 109.47 0.000693448
---------------- Step 2000000 ----- CPU = 6686.7233 (sec) ----------------
TotEng = -3442.4371 KinEng = 643.3469 Temp = 297.0132
PotEng = -4085.7841 E_bond = 0.0270 E_angle = 4.0482
E_dihed = 0.9225 E_impro = 0.0000 E_vdwl = 855.3719
E_coul = 14576.3353 E_long = -19522.4889 Press = 1009.9195
Volume = 10955.5923
SHAKE stats (type/ave/delta) on step 2005000
2 1.08984 5.23984e-06
4 0.944862 0
5 0.999853 1.50941e-05
6 109.47 0.000841076
---------------- Step 2005000 ----- CPU = 6702.1661 (sec) ----------------
TotEng = -3429.6638 KinEng = 649.2619 Temp = 299.7439
PotEng = -4078.9257 E_bond = 0.0248 E_angle = 4.2657
E_dihed = 0.4605 E_impro = 0.0000 E_vdwl = 775.7664
E_coul = 14663.6923 E_long = -19523.1355 Press = -305.1246
Volume = 11024.1513
SHAKE stats (type/ave/delta) on step 2010000
2 1.09008 3.08547e-06
4 0.945072 0
5 1.00008 1.68655e-05
6 109.47 0.00111996
---------------- Step 2010000 ----- CPU = 6717.9324 (sec) ----------------
TotEng = -3339.9449 KinEng = 691.4615 Temp = 319.2261
PotEng = -4031.4063 E_bond = 0.3900 E_angle = 2.5102
E_dihed = 0.9046 E_impro = 0.0000 E_vdwl = 774.8971
E_coul = 14713.6618 E_long = -19523.7701 Press = 420.2035
Volume = 11013.7801
SHAKE stats (type/ave/delta) on step 2015000
2 1.08995 1.51701e-07
4 0.944953 0
5 0.999951 5.89291e-06
6 109.47 0.000412051
---------------- Step 2015000 ----- CPU = 6733.9483 (sec) ----------------
TotEng = -3314.6716 KinEng = 673.3123 Temp = 310.8473
PotEng = -3987.9840 E_bond = 0.2219 E_angle = 3.1530
E_dihed = 0.2817 E_impro = 0.0000 E_vdwl = 725.4612
E_coul = 14805.7539 E_long = -19522.8557 Press = -727.2568
Volume = 11069.6463
SHAKE stats (type/ave/delta) on step 2020000
2 1.09013 3.31036e-06
4 0.945115 0
5 1.00012 1.09696e-05
6 109.47 0.000822977
---------------- Step 2020000 ----- CPU = 6750.1940 (sec) ----------------
TotEng = -3377.9100 KinEng = 682.8677 Temp = 315.2587
PotEng = -4060.7777 E_bond = 1.1792 E_angle = 3.7412
E_dihed = 0.2260 E_impro = 0.0000 E_vdwl = 775.9488
E_coul = 14680.9186 E_long = -19522.7915 Press = 63.0014
Volume = 10938.8232
SHAKE stats (type/ave/delta) on step 2025000
2 1.08998 2.57314e-06
4 0.944981 0
5 0.999981 1.17871e-05
6 109.47 0.000608755
---------------- Step 2025000 ----- CPU = 6765.9607 (sec) ----------------
TotEng = -3343.8148 KinEng = 635.9169 Temp = 293.5829
PotEng = -3979.7317 E_bond = 0.6228 E_angle = 3.0881
E_dihed = 0.1010 E_impro = 0.0000 E_vdwl = 766.0247
E_coul = 14775.7555 E_long = -19525.3238 Press = 294.9518
Volume = 10954.1754
SHAKE stats (type/ave/delta) on step 2030000
2 1.09011 2.28205e-06
4 0.945092 0
5 1.0001 8.9943e-06
6 109.47 0.000671116
---------------- Step 2030000 ----- CPU = 6783.5862 (sec) ----------------
TotEng = -3354.5469 KinEng = 643.6639 Temp = 297.1595
PotEng = -3998.2108 E_bond = 0.2576 E_angle = 6.0636
E_dihed = 0.2635 E_impro = 0.0000 E_vdwl = 837.4302
E_coul = 14682.7528 E_long = -19524.9784 Press = 1425.6956
Volume = 11108.2308
SHAKE stats (type/ave/delta) on step 2035000
2 1.08998 7.37336e-07
4 0.944982 0
5 0.999982 5.28276e-06
6 109.47 0.000452095
---------------- Step 2035000 ----- CPU = 6800.6045 (sec) ----------------
TotEng = -3393.9189 KinEng = 638.2241 Temp = 294.6481
PotEng = -4032.1429 E_bond = 0.3418 E_angle = 3.2369
E_dihed = 0.5525 E_impro = 0.0000 E_vdwl = 794.8564
E_coul = 14693.7200 E_long = -19524.8506 Press = 314.5638
Volume = 10905.0158
SHAKE stats (type/ave/delta) on step 2040000
2 1.08985 1.34237e-06
4 0.944872 0
5 0.999865 3.95839e-06
6 109.47 0.000352882
---------------- Step 2040000 ----- CPU = 6818.0687 (sec) ----------------
TotEng = -3357.1702 KinEng = 679.3336 Temp = 313.6271
PotEng = -4036.5038 E_bond = 0.3594 E_angle = 2.4296
E_dihed = 0.6011 E_impro = 0.0000 E_vdwl = 784.2141
E_coul = 14698.8999 E_long = -19523.0079 Press = 435.5158
Volume = 10769.7933
SHAKE stats (type/ave/delta) on step 2045000
2 1.09004 3.67968e-07
4 0.945032 0
5 1.00003 4.01452e-06
6 109.47 0.000489375
---------------- Step 2045000 ----- CPU = 6835.0918 (sec) ----------------
TotEng = -3399.3062 KinEng = 653.7592 Temp = 301.8202
PotEng = -4053.0654 E_bond = 0.4776 E_angle = 4.4003
E_dihed = 0.1504 E_impro = 0.0000 E_vdwl = 774.9312
E_coul = 14687.5990 E_long = -19520.6239 Press = 281.3567
Volume = 10813.4602
SHAKE stats (type/ave/delta) on step 2050000
2 1.08998 2.21979e-07
4 0.944982 0
5 0.999981 4.79408e-06
6 109.47 0.000377194
---------------- Step 2050000 ----- CPU = 6852.0452 (sec) ----------------
TotEng = -3362.2231 KinEng = 661.1552 Temp = 305.2347
PotEng = -4023.3783 E_bond = 1.0194 E_angle = 4.2569
E_dihed = 0.1626 E_impro = 0.0000 E_vdwl = 795.3241
E_coul = 14701.5382 E_long = -19525.6795 Press = 223.0817
Volume = 11000.1572
SHAKE stats (type/ave/delta) on step 2055000
2 1.09026 1.51043e-07
4 0.945224 0
5 1.00024 3.57077e-06
6 109.47 0.000413641
---------------- Step 2055000 ----- CPU = 6869.5056 (sec) ----------------
TotEng = -3377.8893 KinEng = 635.6693 Temp = 293.4686
PotEng = -4013.5586 E_bond = 0.3833 E_angle = 4.4796
E_dihed = 0.1768 E_impro = 0.0000 E_vdwl = 778.8194
E_coul = 14725.2448 E_long = -19522.6624 Press = 341.6530
Volume = 10819.0860
SHAKE stats (type/ave/delta) on step 2060000
2 1.09004 1.31373e-06
4 0.945039 0
5 1.00004 1.14481e-05
6 109.47 0.000855585
---------------- Step 2060000 ----- CPU = 6886.4800 (sec) ----------------
TotEng = -3393.7274 KinEng = 663.7144 Temp = 306.4162
PotEng = -4057.4418 E_bond = 0.2189 E_angle = 4.0729
E_dihed = 0.2667 E_impro = 0.0000 E_vdwl = 780.5049
E_coul = 14681.7671 E_long = -19524.2723 Press = -51.8822
Volume = 11050.9571
SHAKE stats (type/ave/delta) on step 2065000
2 1.09011 2.15104e-06
4 0.945095 0
5 1.0001 6.59554e-06
6 109.47 0.000656423
---------------- Step 2065000 ----- CPU = 6903.7449 (sec) ----------------
TotEng = -3384.4423 KinEng = 646.3596 Temp = 298.4040
PotEng = -4030.8019 E_bond = 0.2318 E_angle = 3.1208
E_dihed = 0.3070 E_impro = 0.0000 E_vdwl = 735.2123
E_coul = 14754.4236 E_long = -19524.0974 Press = -948.9927
Volume = 11197.9178
SHAKE stats (type/ave/delta) on step 2070000
2 1.09004 2.3527e-07
4 0.945033 0
5 1.00004 3.7047e-06
6 109.47 0.000388299
---------------- Step 2070000 ----- CPU = 6921.0248 (sec) ----------------
TotEng = -3401.6596 KinEng = 646.5366 Temp = 298.4857
PotEng = -4048.1963 E_bond = 0.3731 E_angle = 2.9931
E_dihed = 0.6599 E_impro = 0.0000 E_vdwl = 757.6219
E_coul = 14716.6143 E_long = -19526.4585 Press = -192.9335
Volume = 10821.3744
SHAKE stats (type/ave/delta) on step 2075000
2 1.08997 6.19922e-07
4 0.944969 0
5 0.999968 8.39936e-06
6 109.47 0.000715159
---------------- Step 2075000 ----- CPU = 6938.2102 (sec) ----------------
TotEng = -3370.3689 KinEng = 687.7420 Temp = 317.5090
PotEng = -4058.1110 E_bond = 0.0137 E_angle = 2.6219
E_dihed = 0.3896 E_impro = 0.0000 E_vdwl = 773.2456
E_coul = 14690.6026 E_long = -19524.9843 Press = 309.7225
Volume = 10769.8314
SHAKE stats (type/ave/delta) on step 2080000
2 1.09004 3.23146e-07
4 0.945038 0
5 1.00004 3.8075e-06
6 109.47 0.000485167
---------------- Step 2080000 ----- CPU = 6955.3426 (sec) ----------------
TotEng = -3362.4001 KinEng = 668.3595 Temp = 308.5607
PotEng = -4030.7596 E_bond = 0.1116 E_angle = 3.0042
E_dihed = 0.8102 E_impro = 0.0000 E_vdwl = 757.0535
E_coul = 14733.7615 E_long = -19525.5006 Press = 191.5044
Volume = 10825.3868
SHAKE stats (type/ave/delta) on step 2085000
2 1.08992 4.24208e-07
4 0.944927 0
5 0.999924 4.71225e-06
6 109.47 0.000466785
---------------- Step 2085000 ----- CPU = 6972.6408 (sec) ----------------
TotEng = -3409.2998 KinEng = 636.5621 Temp = 293.8808
PotEng = -4045.8619 E_bond = 0.3682 E_angle = 4.1398
E_dihed = 0.2836 E_impro = 0.0000 E_vdwl = 735.0238
E_coul = 14739.6948 E_long = -19525.3721 Press = -963.5653
Volume = 11065.9994
SHAKE stats (type/ave/delta) on step 2090000
2 1.09009 7.49407e-07
4 0.945074 0
5 1.00008 1.04885e-05
6 109.47 0.000854025
---------------- Step 2090000 ----- CPU = 6990.1580 (sec) ----------------
TotEng = -3380.8269 KinEng = 640.3592 Temp = 295.6338
PotEng = -4021.1861 E_bond = 0.7480 E_angle = 4.8274
E_dihed = 1.2268 E_impro = 0.0000 E_vdwl = 752.4296
E_coul = 14743.9350 E_long = -19524.3528 Press = -418.7420
Volume = 11081.4707
SHAKE stats (type/ave/delta) on step 2095000
2 1.08994 3.80041e-07
4 0.944944 0
5 0.999942 4.62742e-06
6 109.47 0.000420248
---------------- Step 2095000 ----- CPU = 7007.4031 (sec) ----------------
TotEng = -3360.7690 KinEng = 641.4240 Temp = 296.1254
PotEng = -4002.1930 E_bond = 0.3502 E_angle = 4.8183
E_dihed = 2.6310 E_impro = 0.0000 E_vdwl = 775.8055
E_coul = 14739.1079 E_long = -19524.9059 Press = 7.2384
Volume = 11133.0606
SHAKE stats (type/ave/delta) on step 2100000
2 1.09002 4.43953e-07
4 0.945013 0
5 1.00001 5.15355e-06
6 109.47 0.000513606
---------------- Step 2100000 ----- CPU = 7024.5299 (sec) ----------------
TotEng = -3399.5967 KinEng = 623.0464 Temp = 287.6410
PotEng = -4022.6431 E_bond = 0.2302 E_angle = 6.9758
E_dihed = 0.4473 E_impro = 0.0000 E_vdwl = 783.7352
E_coul = 14711.9181 E_long = -19525.9496 Press = -238.2940
Volume = 11098.8240
SHAKE stats (type/ave/delta) on step 2105000
2 1.08986 3.10118e-07
4 0.944879 0
5 0.999873 4.46806e-06
6 109.47 0.000378889
---------------- Step 2105000 ----- CPU = 7041.7186 (sec) ----------------
TotEng = -3395.9837 KinEng = 645.8999 Temp = 298.1918
PotEng = -4041.8837 E_bond = 1.0353 E_angle = 2.0640
E_dihed = 0.8545 E_impro = 0.0000 E_vdwl = 727.3026
E_coul = 14752.1231 E_long = -19525.2632 Press = -1110.1519
Volume = 10948.2781
SHAKE stats (type/ave/delta) on step 2110000
2 1.08997 7.28656e-07
4 0.94497 0
5 0.999969 3.70945e-06
6 109.47 0.00038149
---------------- Step 2110000 ----- CPU = 7059.2200 (sec) ----------------
TotEng = -3353.9419 KinEng = 640.0573 Temp = 295.4944
PotEng = -3993.9992 E_bond = 0.4019 E_angle = 6.8726
E_dihed = 0.3116 E_impro = 0.0000 E_vdwl = 776.0306
E_coul = 14748.6092 E_long = -19526.2251 Press = 344.0700
Volume = 10869.8014
SHAKE stats (type/ave/delta) on step 2115000
2 1.09002 3.63994e-06
4 0.945019 0
5 1.00002 5.59969e-06
6 109.47 0.000540688
---------------- Step 2115000 ----- CPU = 7076.8185 (sec) ----------------
TotEng = -3320.7190 KinEng = 702.9861 Temp = 324.5467
PotEng = -4023.7051 E_bond = 1.0531 E_angle = 3.8440
E_dihed = 0.7679 E_impro = 0.0000 E_vdwl = 757.7845
E_coul = 14736.4647 E_long = -19523.6194 Press = -413.7079
Volume = 11151.8436
SHAKE stats (type/ave/delta) on step 2120000
2 1.09003 6.01434e-08
4 0.945022 0
5 1.00002 4.21365e-06
6 109.47 0.000355023
---------------- Step 2120000 ----- CPU = 7094.3836 (sec) ----------------
TotEng = -3358.6939 KinEng = 628.1869 Temp = 290.0142
PotEng = -3986.8808 E_bond = 0.0809 E_angle = 3.8909
E_dihed = 0.4737 E_impro = 0.0000 E_vdwl = 756.3214
E_coul = 14776.4791 E_long = -19524.1267 Press = -77.0750
Volume = 10988.4758
SHAKE stats (type/ave/delta) on step 2125000
2 1.09004 1.39688e-06
4 0.945033 0
5 1.00004 8.36892e-06
6 109.47 0.000637547
---------------- Step 2125000 ----- CPU = 7110.9041 (sec) ----------------
TotEng = -3357.8357 KinEng = 672.5182 Temp = 310.4806
PotEng = -4030.3539 E_bond = 0.3069 E_angle = 4.3198
E_dihed = 0.4194 E_impro = 0.0000 E_vdwl = 799.1236
E_coul = 14685.4235 E_long = -19519.9470 Press = 474.1666
Volume = 11098.2660
SHAKE stats (type/ave/delta) on step 2130000
2 1.08989 7.50751e-07
4 0.944907 0
5 0.999902 4.48291e-06
6 109.47 0.00043819
---------------- Step 2130000 ----- CPU = 7126.0762 (sec) ----------------
TotEng = -3451.2447 KinEng = 621.3881 Temp = 286.8754
PotEng = -4072.6328 E_bond = 0.3143 E_angle = 5.0840
E_dihed = 0.1145 E_impro = 0.0000 E_vdwl = 752.6863
E_coul = 14691.2643 E_long = -19522.0962 Press = -676.1134
Volume = 10890.6550
SHAKE stats (type/ave/delta) on step 2135000
2 1.09011 2.11322e-06
4 0.945094 0
5 1.0001 7.09857e-06
6 109.47 0.000725092
---------------- Step 2135000 ----- CPU = 7141.1543 (sec) ----------------
TotEng = -3348.0534 KinEng = 654.3065 Temp = 302.0728
PotEng = -4002.3599 E_bond = 0.1847 E_angle = 3.1717
E_dihed = 0.1816 E_impro = 0.0000 E_vdwl = 768.4698
E_coul = 14749.8712 E_long = -19524.2390 Press = -2.7210
Volume = 11152.4215
SHAKE stats (type/ave/delta) on step 2140000
2 1.09005 9.04001e-07
4 0.945042 0
5 1.00005 1.01002e-05
6 109.47 0.000528545
---------------- Step 2140000 ----- CPU = 7156.4423 (sec) ----------------
TotEng = -3379.6237 KinEng = 615.0269 Temp = 283.9387
PotEng = -3994.6507 E_bond = 0.1706 E_angle = 6.0624
E_dihed = 1.6325 E_impro = 0.0000 E_vdwl = 790.8089
E_coul = 14729.1613 E_long = -19522.4863 Press = 641.2852
Volume = 10966.6597
SHAKE stats (type/ave/delta) on step 2145000
2 1.09 2.7391e-06
4 0.945 0
5 1 2.09252e-05
6 109.47 0.00153386
---------------- Step 2145000 ----- CPU = 7172.2689 (sec) ----------------
TotEng = -3331.2090 KinEng = 676.4462 Temp = 312.2941
PotEng = -4007.6553 E_bond = 0.2920 E_angle = 9.0816
E_dihed = 0.9216 E_impro = 0.0000 E_vdwl = 694.6891
E_coul = 14808.7487 E_long = -19521.3884 Press = -1302.1390
Volume = 11054.6601
SHAKE stats (type/ave/delta) on step 2150000
2 1.09005 4.022e-06
4 0.945046 0
5 1.00005 1.29247e-05
6 109.47 0.000716936
---------------- Step 2150000 ----- CPU = 7188.5784 (sec) ----------------
TotEng = -3340.9549 KinEng = 668.3069 Temp = 308.5364
PotEng = -4009.2619 E_bond = 0.2767 E_angle = 4.4910
E_dihed = 0.1107 E_impro = 0.0000 E_vdwl = 734.4168
E_coul = 14775.9905 E_long = -19524.5475 Press = -971.9506
Volume = 11335.0670
SHAKE stats (type/ave/delta) on step 2155000
2 1.08996 1.0202e-06
4 0.944965 0
5 0.999963 5.72661e-06
6 109.47 0.000677354
---------------- Step 2155000 ----- CPU = 7204.9535 (sec) ----------------
TotEng = -3324.2290 KinEng = 666.6399 Temp = 307.7668
PotEng = -3990.8689 E_bond = 0.1825 E_angle = 5.1502
E_dihed = 1.8244 E_impro = 0.0000 E_vdwl = 766.3945
E_coul = 14760.0167 E_long = -19524.4372 Press = 115.9336
Volume = 11113.4450
SHAKE stats (type/ave/delta) on step 2160000
2 1.09001 1.08481e-06
4 0.945007 0
5 1.00001 7.71542e-06
6 109.47 0.000775882
---------------- Step 2160000 ----- CPU = 7221.4762 (sec) ----------------
TotEng = -3332.6393 KinEng = 698.9042 Temp = 322.6622
PotEng = -4031.5436 E_bond = 0.8156 E_angle = 3.9574
E_dihed = 0.3880 E_impro = 0.0000 E_vdwl = 813.4880
E_coul = 14675.6290 E_long = -19525.8216 Press = 1563.3165
Volume = 10799.4450
SHAKE stats (type/ave/delta) on step 2165000
2 1.08994 1.75257e-06
4 0.944945 0
5 0.999942 6.71263e-06
6 109.47 0.000806961
---------------- Step 2165000 ----- CPU = 7238.0475 (sec) ----------------
TotEng = -3367.0269 KinEng = 630.2441 Temp = 290.9640
PotEng = -3997.2710 E_bond = 1.4872 E_angle = 3.3062
E_dihed = 0.5196 E_impro = 0.0000 E_vdwl = 774.9145
E_coul = 14745.3559 E_long = -19522.8545 Press = 751.6042
Volume = 10730.7561
SHAKE stats (type/ave/delta) on step 2170000
2 1.08993 1.38216e-06
4 0.944943 0
5 0.999941 6.91707e-06
6 109.47 0.00060104
---------------- Step 2170000 ----- CPU = 7254.6939 (sec) ----------------
TotEng = -3440.3684 KinEng = 629.5128 Temp = 290.6264
PotEng = -4069.8811 E_bond = 0.3147 E_angle = 3.6641
E_dihed = 0.5149 E_impro = 0.0000 E_vdwl = 746.8500
E_coul = 14705.3203 E_long = -19526.5451 Press = -811.2938
Volume = 10976.9491
SHAKE stats (type/ave/delta) on step 2175000
2 1.09 6.67501e-07
4 0.945004 0
5 1 4.29501e-06
6 109.47 0.000409526
---------------- Step 2175000 ----- CPU = 7271.1764 (sec) ----------------
TotEng = -3469.8236 KinEng = 630.1748 Temp = 290.9320
PotEng = -4099.9985 E_bond = 0.1305 E_angle = 6.4855
E_dihed = 0.9457 E_impro = 0.0000 E_vdwl = 787.1722
E_coul = 14630.7723 E_long = -19525.5046 Press = -188.9743
Volume = 11061.0218
SHAKE stats (type/ave/delta) on step 2180000
2 1.09005 8.62991e-07
4 0.945044 1.66533e-15
5 1.00005 9.05559e-06
6 109.47 0.000756522
---------------- Step 2180000 ----- CPU = 7287.1434 (sec) ----------------
TotEng = -3398.8676 KinEng = 634.3167 Temp = 292.8442
PotEng = -4033.1843 E_bond = 1.2974 E_angle = 3.9600
E_dihed = 1.1222 E_impro = 0.0000 E_vdwl = 765.7818
E_coul = 14719.2805 E_long = -19524.6262 Press = 281.9714
Volume = 10697.7050
SHAKE stats (type/ave/delta) on step 2185000
2 1.08995 2.52484e-06
4 0.944958 0
5 0.999956 7.60722e-06
6 109.47 0.00100897
---------------- Step 2185000 ----- CPU = 7303.0680 (sec) ----------------
TotEng = -3399.5591 KinEng = 646.5028 Temp = 298.4701
PotEng = -4046.0619 E_bond = 1.0313 E_angle = 2.9524
E_dihed = 1.1550 E_impro = 0.0000 E_vdwl = 793.5096
E_coul = 14680.4549 E_long = -19525.1651 Press = 465.2516
Volume = 10894.3215
SHAKE stats (type/ave/delta) on step 2190000
2 1.09004 2.50931e-06
4 0.945038 0
5 1.00004 1.17136e-05
6 109.47 0.00113562
---------------- Step 2190000 ----- CPU = 7319.4564 (sec) ----------------
TotEng = -3362.1308 KinEng = 654.0801 Temp = 301.9683
PotEng = -4016.2109 E_bond = 0.0471 E_angle = 3.6751
E_dihed = 0.2707 E_impro = 0.0000 E_vdwl = 738.6552
E_coul = 14765.5484 E_long = -19524.4074 Press = -448.7547
Volume = 11001.4083
SHAKE stats (type/ave/delta) on step 2195000
2 1.08991 3.33523e-07
4 0.944923 0
5 0.99992 5.25494e-06
6 109.47 0.000356608
---------------- Step 2195000 ----- CPU = 7336.7628 (sec) ----------------
TotEng = -3365.7916 KinEng = 647.7705 Temp = 299.0554
PotEng = -4013.5620 E_bond = 1.4676 E_angle = 4.8451
E_dihed = 0.5588 E_impro = 0.0000 E_vdwl = 754.2631
E_coul = 14750.8128 E_long = -19525.5095 Press = -271.6425
Volume = 11009.0411
SHAKE stats (type/ave/delta) on step 2200000
2 1.09008 1.63836e-07
4 0.945069 0
5 1.00007 4.47489e-06
6 109.47 0.000447775
---------------- Step 2200000 ----- CPU = 7353.6484 (sec) ----------------
TotEng = -3369.9160 KinEng = 640.1175 Temp = 295.5222
PotEng = -4010.0335 E_bond = 0.0814 E_angle = 2.2880
E_dihed = 0.4768 E_impro = 0.0000 E_vdwl = 701.5683
E_coul = 14808.9002 E_long = -19523.3482 Press = -1385.0053
Volume = 11071.9891
SHAKE stats (type/ave/delta) on step 2205000
2 1.08986 1.40417e-06
4 0.944883 0
5 0.999876 6.48709e-06
6 109.47 0.000537868
---------------- Step 2205000 ----- CPU = 7370.4115 (sec) ----------------
TotEng = -3382.8664 KinEng = 634.0431 Temp = 292.7179
PotEng = -4016.9095 E_bond = 1.3530 E_angle = 3.5088
E_dihed = 0.3763 E_impro = 0.0000 E_vdwl = 774.2741
E_coul = 14728.6022 E_long = -19525.0239 Press = 239.3187
Volume = 10983.1890
SHAKE stats (type/ave/delta) on step 2210000
2 1.09002 1.20484e-06
4 0.945018 0
5 1.00002 6.56433e-06
6 109.47 0.000534088
---------------- Step 2210000 ----- CPU = 7387.6549 (sec) ----------------
TotEng = -3456.9988 KinEng = 617.9761 Temp = 285.3002
PotEng = -4074.9749 E_bond = 0.3347 E_angle = 2.2581
E_dihed = 0.3391 E_impro = 0.0000 E_vdwl = 784.8147
E_coul = 14661.4542 E_long = -19524.1757 Press = -118.3040
Volume = 10952.6610
SHAKE stats (type/ave/delta) on step 2215000
2 1.08998 5.29171e-06
4 0.944986 0
5 0.999985 1.7662e-05
6 109.47 0.00114476
---------------- Step 2215000 ----- CPU = 7405.0266 (sec) ----------------
TotEng = -3329.0436 KinEng = 667.7175 Temp = 308.2643
PotEng = -3996.7611 E_bond = 0.8195 E_angle = 3.2551
E_dihed = 0.1884 E_impro = 0.0000 E_vdwl = 744.5245
E_coul = 14780.8211 E_long = -19526.3698 Press = -413.5902
Volume = 11273.5372
SHAKE stats (type/ave/delta) on step 2220000
2 1.09003 2.78121e-06
4 0.945026 0
5 1.00003 7.07922e-06
6 109.47 0.00058961
---------------- Step 2220000 ----- CPU = 7422.5030 (sec) ----------------
TotEng = -3417.5170 KinEng = 643.4033 Temp = 297.0392
PotEng = -4060.9203 E_bond = 0.6463 E_angle = 3.0264
E_dihed = 1.1957 E_impro = 0.0000 E_vdwl = 795.4078
E_coul = 14664.3846 E_long = -19525.5811 Press = 351.0519
Volume = 10964.0263
SHAKE stats (type/ave/delta) on step 2225000
2 1.08991 6.8462e-07
4 0.944923 0
5 0.99992 4.46818e-06
6 109.47 0.000392355
---------------- Step 2225000 ----- CPU = 7440.6553 (sec) ----------------
TotEng = -3411.7842 KinEng = 649.5257 Temp = 299.8657
PotEng = -4061.3100 E_bond = 1.1757 E_angle = 1.6490
E_dihed = 0.4729 E_impro = 0.0000 E_vdwl = 750.7067
E_coul = 14708.7218 E_long = -19524.0361 Press = -937.6702
Volume = 11049.5744
SHAKE stats (type/ave/delta) on step 2230000
2 1.09001 1.25565e-06
4 0.945012 1.66533e-15
5 1.00001 6.00831e-06
6 109.47 0.000613512
---------------- Step 2230000 ----- CPU = 7457.8768 (sec) ----------------
TotEng = -3342.8238 KinEng = 691.7660 Temp = 319.3667
PotEng = -4034.5898 E_bond = 2.8983 E_angle = 4.2297
E_dihed = 0.1657 E_impro = 0.0000 E_vdwl = 744.4355
E_coul = 14737.0888 E_long = -19523.4077 Press = -918.0102
Volume = 11175.0908
SHAKE stats (type/ave/delta) on step 2235000
2 1.09005 2.09696e-07
4 0.945046 1.22125e-15
5 1.00005 4.89321e-06
6 109.47 0.000432911
---------------- Step 2235000 ----- CPU = 7475.7196 (sec) ----------------
TotEng = -3419.2777 KinEng = 635.6317 Temp = 293.4513
PotEng = -4054.9094 E_bond = 1.5120 E_angle = 5.3933
E_dihed = 0.4271 E_impro = 0.0000 E_vdwl = 761.9466
E_coul = 14700.9921 E_long = -19525.1804 Press = -223.8503
Volume = 10771.7565
SHAKE stats (type/ave/delta) on step 2240000
2 1.08991 2.39835e-06
4 0.944922 0
5 0.999919 6.51317e-06
6 109.47 0.000553718
---------------- Step 2240000 ----- CPU = 7492.8545 (sec) ----------------
TotEng = -3316.8877 KinEng = 657.5131 Temp = 303.5532
PotEng = -3974.4009 E_bond = 0.2509 E_angle = 5.7872
E_dihed = 0.6543 E_impro = 0.0000 E_vdwl = 757.4825
E_coul = 14785.3174 E_long = -19523.8931 Press = 213.4120
Volume = 11010.6301
SHAKE stats (type/ave/delta) on step 2245000
2 1.0899 7.95115e-07
4 0.944909 0
5 0.999904 4.85049e-06
6 109.47 0.000477436
---------------- Step 2245000 ----- CPU = 7510.0344 (sec) ----------------
TotEng = -3377.0762 KinEng = 671.6469 Temp = 310.0784
PotEng = -4048.7231 E_bond = 0.4786 E_angle = 5.2104
E_dihed = 1.2317 E_impro = 0.0000 E_vdwl = 811.0081
E_coul = 14660.2509 E_long = -19526.9028 Press = 634.6452
Volume = 11058.1359
SHAKE stats (type/ave/delta) on step 2250000
2 1.09008 2.37584e-06
4 0.945067 0
5 1.00007 1.24831e-05
6 109.47 0.000688337
---------------- Step 2250000 ----- CPU = 7527.4255 (sec) ----------------
TotEng = -3415.6311 KinEng = 620.1605 Temp = 286.3087
PotEng = -4035.7916 E_bond = 0.0073 E_angle = 3.4544
E_dihed = 2.0128 E_impro = 0.0000 E_vdwl = 765.8996
E_coul = 14717.8608 E_long = -19525.0264 Press = -196.7652
Volume = 10962.1762
SHAKE stats (type/ave/delta) on step 2255000
2 1.08996 5.43887e-07
4 0.944967 0
5 0.999966 4.99675e-06
6 109.47 0.000483831
---------------- Step 2255000 ----- CPU = 7543.6818 (sec) ----------------
TotEng = -3372.1546 KinEng = 661.6780 Temp = 305.4760
PotEng = -4033.8326 E_bond = 0.4658 E_angle = 3.6639
E_dihed = 0.0728 E_impro = 0.0000 E_vdwl = 773.0667
E_coul = 14712.1688 E_long = -19523.2705 Press = 108.5527
Volume = 10940.8818
SHAKE stats (type/ave/delta) on step 2260000
2 1.08998 2.05938e-06
4 0.944985 0
5 0.999985 5.92273e-06
6 109.47 0.000753611
---------------- Step 2260000 ----- CPU = 7559.5370 (sec) ----------------
TotEng = -3342.3663 KinEng = 653.0789 Temp = 301.5061
PotEng = -3995.4453 E_bond = 0.0171 E_angle = 4.0003
E_dihed = 0.5917 E_impro = 0.0000 E_vdwl = 776.4476
E_coul = 14746.7028 E_long = -19523.2048 Press = 231.7422
Volume = 11079.2112
SHAKE stats (type/ave/delta) on step 2265000
2 1.08998 1.50027e-06
4 0.944987 0
5 0.999987 4.31318e-06
6 109.47 0.00036787
---------------- Step 2265000 ----- CPU = 7575.4233 (sec) ----------------
TotEng = -3327.4005 KinEng = 681.4681 Temp = 314.6125
PotEng = -4008.8686 E_bond = 0.3567 E_angle = 4.9960
E_dihed = 2.3923 E_impro = 0.0000 E_vdwl = 746.4300
E_coul = 14758.8299 E_long = -19521.8735 Press = 54.7403
Volume = 10808.9322
SHAKE stats (type/ave/delta) on step 2270000
2 1.08996 5.89205e-07
4 0.944962 0
5 0.999961 5.9866e-06
6 109.47 0.000459733
---------------- Step 2270000 ----- CPU = 7591.4221 (sec) ----------------
TotEng = -3399.7965 KinEng = 600.7652 Temp = 277.3545
PotEng = -4000.5616 E_bond = 0.4610 E_angle = 2.8930
E_dihed = 1.1930 E_impro = 0.0000 E_vdwl = 763.1450
E_coul = 14754.6997 E_long = -19522.9534 Press = 260.8079
Volume = 10855.2044
SHAKE stats (type/ave/delta) on step 2275000
2 1.08996 1.80698e-06
4 0.944967 0
5 0.999966 1.60425e-05
6 109.47 0.00121607
---------------- Step 2275000 ----- CPU = 7607.4165 (sec) ----------------
TotEng = -3351.3263 KinEng = 650.2607 Temp = 300.2050
PotEng = -4001.5870 E_bond = 0.0779 E_angle = 1.2239
E_dihed = 0.0827 E_impro = 0.0000 E_vdwl = 741.8126
E_coul = 14780.5831 E_long = -19525.3672 Press = -617.6337
Volume = 11216.5405
SHAKE stats (type/ave/delta) on step 2280000
2 1.09 4.3796e-07
4 0.945 0
5 1 6.7495e-06
6 109.47 0.000606573
---------------- Step 2280000 ----- CPU = 7624.3831 (sec) ----------------
TotEng = -3416.4506 KinEng = 625.9926 Temp = 289.0012
PotEng = -4042.4431 E_bond = 0.0299 E_angle = 3.1447
E_dihed = 0.4727 E_impro = 0.0000 E_vdwl = 781.6755
E_coul = 14695.7909 E_long = -19523.5569 Press = 199.5977
Volume = 10965.2360
SHAKE stats (type/ave/delta) on step 2285000
2 1.09011 1.29915e-06
4 0.945091 0
5 1.0001 8.79736e-06
6 109.47 0.000725353
---------------- Step 2285000 ----- CPU = 7641.6276 (sec) ----------------
TotEng = -3400.6935 KinEng = 636.0727 Temp = 293.6549
PotEng = -4036.7662 E_bond = 0.8570 E_angle = 2.1738
E_dihed = 1.0121 E_impro = 0.0000 E_vdwl = 742.4221
E_coul = 14740.8050 E_long = -19524.0363 Press = -821.9771
Volume = 11041.7466
SHAKE stats (type/ave/delta) on step 2290000
2 1.08983 4.48892e-07
4 0.944855 0
5 0.999847 3.8455e-06
6 109.47 0.000361219
---------------- Step 2290000 ----- CPU = 7658.8036 (sec) ----------------
TotEng = -3373.7777 KinEng = 671.2037 Temp = 309.8738
PotEng = -4044.9814 E_bond = 0.0778 E_angle = 2.4518
E_dihed = 0.2016 E_impro = 0.0000 E_vdwl = 773.2252
E_coul = 14702.5294 E_long = -19523.4672 Press = 351.5607
Volume = 10767.6354
SHAKE stats (type/ave/delta) on step 2295000
2 1.09001 9.32835e-08
4 0.945006 0
5 1.00001 4.04803e-06
6 109.47 0.00036962
---------------- Step 2295000 ----- CPU = 7676.6226 (sec) ----------------
TotEng = -3341.0923 KinEng = 660.3695 Temp = 304.8720
PotEng = -4001.4619 E_bond = 0.4047 E_angle = 3.0693
E_dihed = 1.3052 E_impro = 0.0000 E_vdwl = 769.0327
E_coul = 14746.0427 E_long = -19521.3165 Press = 267.3597
Volume = 10854.3910
SHAKE stats (type/ave/delta) on step 2300000
2 1.08999 9.64321e-07
4 0.944995 0
5 0.999995 7.41289e-06
6 109.47 0.000568952
---------------- Step 2300000 ----- CPU = 7693.9009 (sec) ----------------
TotEng = -3399.9520 KinEng = 621.2770 Temp = 286.8241
PotEng = -4021.2290 E_bond = 0.2563 E_angle = 2.6865
E_dihed = 0.6389 E_impro = 0.0000 E_vdwl = 727.4045
E_coul = 14774.0689 E_long = -19526.2841 Press = -1132.4637
Volume = 11256.1706
SHAKE stats (type/ave/delta) on step 2305000
2 1.08998 2.13698e-06
4 0.944985 0
5 0.999985 5.21219e-06
6 109.47 0.000537912
---------------- Step 2305000 ----- CPU = 7711.0902 (sec) ----------------
TotEng = -3358.8128 KinEng = 682.4018 Temp = 315.0436
PotEng = -4041.2146 E_bond = 0.1290 E_angle = 4.0630
E_dihed = 1.2727 E_impro = 0.0000 E_vdwl = 775.6084
E_coul = 14702.6465 E_long = -19524.9343 Press = 37.4256
Volume = 11049.8833
SHAKE stats (type/ave/delta) on step 2310000
2 1.08996 1.23584e-06
4 0.944963 0
5 0.999962 4.09401e-06
6 109.47 0.00049623
---------------- Step 2310000 ----- CPU = 7728.0658 (sec) ----------------
TotEng = -3360.9080 KinEng = 617.9330 Temp = 285.2803
PotEng = -3978.8410 E_bond = 1.4262 E_angle = 3.6983
E_dihed = 0.0867 E_impro = 0.0000 E_vdwl = 754.2350
E_coul = 14787.9117 E_long = -19526.1990 Press = -83.8341
Volume = 11154.6890
SHAKE stats (type/ave/delta) on step 2315000
2 1.08991 2.68502e-07
4 0.944924 0
5 0.99992 4.92924e-06
6 109.47 0.000364364
---------------- Step 2315000 ----- CPU = 7744.5389 (sec) ----------------
TotEng = -3380.7274 KinEng = 667.6914 Temp = 308.2522
PotEng = -4048.4187 E_bond = 1.0426 E_angle = 5.3748
E_dihed = 0.3250 E_impro = 0.0000 E_vdwl = 797.6668
E_coul = 14672.5530 E_long = -19525.3809 Press = 453.3364
Volume = 10954.8819
SHAKE stats (type/ave/delta) on step 2320000
2 1.08997 3.1966e-06
4 0.944974 0
5 0.999974 6.81053e-06
6 109.47 0.000768356
---------------- Step 2320000 ----- CPU = 7761.4044 (sec) ----------------
TotEng = -3368.8714 KinEng = 674.6270 Temp = 311.4542
PotEng = -4043.4984 E_bond = 1.1388 E_angle = 5.2463
E_dihed = 1.6567 E_impro = 0.0000 E_vdwl = 752.4293
E_coul = 14721.7746 E_long = -19525.7443 Press = -427.4773
Volume = 10993.5787
SHAKE stats (type/ave/delta) on step 2325000
2 1.09009 2.07192e-06
4 0.945074 0
5 1.00008 6.17944e-06
6 109.47 0.00049149
---------------- Step 2325000 ----- CPU = 7778.2763 (sec) ----------------
TotEng = -3414.6586 KinEng = 634.7394 Temp = 293.0393
PotEng = -4049.3980 E_bond = 0.2845 E_angle = 3.7730
E_dihed = 0.0399 E_impro = 0.0000 E_vdwl = 754.4113
E_coul = 14716.7735 E_long = -19524.6802 Press = -98.3885
Volume = 10555.3246
SHAKE stats (type/ave/delta) on step 2330000
2 1.08996 9.07514e-07
4 0.94497 0
5 0.999968 3.63818e-06
6 109.47 0.000354044
---------------- Step 2330000 ----- CPU = 7796.0374 (sec) ----------------
TotEng = -3368.9121 KinEng = 660.0258 Temp = 304.7133
PotEng = -4028.9379 E_bond = 0.4773 E_angle = 4.1917
E_dihed = 0.6033 E_impro = 0.0000 E_vdwl = 752.7427
E_coul = 14738.5713 E_long = -19525.5241 Press = -25.7537
Volume = 10733.8236
SHAKE stats (type/ave/delta) on step 2335000
2 1.09003 1.64657e-06
4 0.945023 0
5 1.00002 8.99136e-06
6 109.47 0.00073786
---------------- Step 2335000 ----- CPU = 7812.6702 (sec) ----------------
TotEng = -3344.9516 KinEng = 646.3029 Temp = 298.3778
PotEng = -3991.2545 E_bond = 0.0519 E_angle = 2.3062
E_dihed = 0.1041 E_impro = 0.0000 E_vdwl = 717.8616
E_coul = 14813.2607 E_long = -19524.8390 Press = -525.4858
Volume = 10946.2165
SHAKE stats (type/ave/delta) on step 2340000
2 1.09008 2.85029e-07
4 0.945069 0
5 1.00007 4.68959e-06
6 109.47 0.000406733
---------------- Step 2340000 ----- CPU = 7829.5239 (sec) ----------------
TotEng = -3419.1697 KinEng = 652.1707 Temp = 301.0868
PotEng = -4071.3404 E_bond = 0.1184 E_angle = 3.7498
E_dihed = 0.3422 E_impro = 0.0000 E_vdwl = 786.5298
E_coul = 14662.9515 E_long = -19525.0321 Press = -361.6710
Volume = 11008.9967
SHAKE stats (type/ave/delta) on step 2345000
2 1.09003 1.83286e-06
4 0.945029 0
5 1.00003 1.09152e-05
6 109.47 0.00110948
---------------- Step 2345000 ----- CPU = 7846.8389 (sec) ----------------
TotEng = -3385.9796 KinEng = 652.5993 Temp = 301.2847
PotEng = -4038.5789 E_bond = 0.3419 E_angle = 3.3658
E_dihed = 1.0882 E_impro = 0.0000 E_vdwl = 750.7891
E_coul = 14730.9367 E_long = -19525.1007 Press = -593.3557
Volume = 11073.2603
SHAKE stats (type/ave/delta) on step 2350000
2 1.09 3.27511e-06
4 0.945004 0
5 1 7.16436e-06
6 109.47 0.000848847
---------------- Step 2350000 ----- CPU = 7864.4738 (sec) ----------------
TotEng = -3322.7004 KinEng = 672.5974 Temp = 310.5172
PotEng = -3995.2978 E_bond = 0.1017 E_angle = 2.1572
E_dihed = 0.4190 E_impro = 0.0000 E_vdwl = 691.0776
E_coul = 14834.8544 E_long = -19523.9078 Press = -1024.0783
Volume = 10880.0503
SHAKE stats (type/ave/delta) on step 2355000
2 1.0901 8.42599e-08
4 0.945083 0
5 1.00009 3.81834e-06
6 109.47 0.000354101
---------------- Step 2355000 ----- CPU = 7881.5029 (sec) ----------------
TotEng = -3383.0976 KinEng = 659.5790 Temp = 304.5070
PotEng = -4042.6766 E_bond = 0.1701 E_angle = 3.7119
E_dihed = 1.4067 E_impro = 0.0000 E_vdwl = 761.3503
E_coul = 14712.6489 E_long = -19521.9646 Press = -40.9587
Volume = 10753.0607
SHAKE stats (type/ave/delta) on step 2360000
2 1.09011 4.02983e-06
4 0.945095 0
5 1.0001 1.39973e-05
6 109.47 0.000911942
---------------- Step 2360000 ----- CPU = 7898.5855 (sec) ----------------
TotEng = -3320.2992 KinEng = 696.4966 Temp = 321.5507
PotEng = -4016.7958 E_bond = 0.0997 E_angle = 3.2410
E_dihed = 0.1185 E_impro = 0.0000 E_vdwl = 771.3212
E_coul = 14731.9029 E_long = -19523.4791 Press = 80.3958
Volume = 10960.7997
SHAKE stats (type/ave/delta) on step 2365000
2 1.09 8.15296e-07
4 0.945003 0
5 1 9.56751e-06
6 109.47 0.000728504
---------------- Step 2365000 ----- CPU = 7915.6765 (sec) ----------------
TotEng = -3311.5648 KinEng = 668.5212 Temp = 308.6353
PotEng = -3980.0860 E_bond = 0.0370 E_angle = 2.5501
E_dihed = 0.4897 E_impro = 0.0000 E_vdwl = 762.8404
E_coul = 14778.4424 E_long = -19524.4456 Press = 284.5654
Volume = 10963.4946
SHAKE stats (type/ave/delta) on step 2370000
2 1.09001 5.79344e-07
4 0.945007 0
5 1.00001 3.73951e-06
6 109.47 0.000353594
---------------- Step 2370000 ----- CPU = 7932.6680 (sec) ----------------
TotEng = -3409.4724 KinEng = 663.7273 Temp = 306.4221
PotEng = -4073.1997 E_bond = 0.1621 E_angle = 2.1055
E_dihed = 0.6402 E_impro = 0.0000 E_vdwl = 758.5768
E_coul = 14688.9133 E_long = -19523.5976 Press = -656.6770
Volume = 10942.5463
SHAKE stats (type/ave/delta) on step 2375000
2 1.08996 1.10262e-06
4 0.944962 0
5 0.99996 7.19664e-06
6 109.47 0.000404937
---------------- Step 2375000 ----- CPU = 7949.8744 (sec) ----------------
TotEng = -3376.5190 KinEng = 647.8837 Temp = 299.1077
PotEng = -4024.4028 E_bond = 0.2539 E_angle = 3.3075
E_dihed = 0.1879 E_impro = 0.0000 E_vdwl = 757.9585
E_coul = 14738.0432 E_long = -19524.1539 Press = -67.0943
Volume = 10897.4252
SHAKE stats (type/ave/delta) on step 2380000
2 1.08995 9.30097e-07
4 0.94496 0
5 0.999958 7.76967e-06
6 109.47 0.000546457
---------------- Step 2380000 ----- CPU = 7965.4314 (sec) ----------------
TotEng = -3368.0751 KinEng = 653.8628 Temp = 301.8680
PotEng = -4021.9379 E_bond = 1.0994 E_angle = 5.3212
E_dihed = 0.3266 E_impro = 0.0000 E_vdwl = 763.9498
E_coul = 14732.5068 E_long = -19525.1418 Press = -109.4376
Volume = 10944.9510
SHAKE stats (type/ave/delta) on step 2385000
2 1.08987 9.29752e-07
4 0.944887 0
5 0.999882 5.81673e-06
6 109.47 0.000465298
---------------- Step 2385000 ----- CPU = 7981.1178 (sec) ----------------
TotEng = -3382.5930 KinEng = 658.3421 Temp = 303.9359
PotEng = -4040.9350 E_bond = 1.6524 E_angle = 3.4424
E_dihed = 0.3587 E_impro = 0.0000 E_vdwl = 851.8333
E_coul = 14627.4539 E_long = -19525.6758 Press = 1670.5634
Volume = 10955.2415
SHAKE stats (type/ave/delta) on step 2390000
2 1.08993 8.6805e-07
4 0.944938 0
5 0.999936 5.2948e-06
6 109.47 0.000548264
---------------- Step 2390000 ----- CPU = 7996.9577 (sec) ----------------
TotEng = -3326.0123 KinEng = 635.7513 Temp = 293.5065
PotEng = -3961.7637 E_bond = 2.6008 E_angle = 6.0141
E_dihed = 0.2345 E_impro = 0.0000 E_vdwl = 708.0928
E_coul = 14846.8489 E_long = -19525.5548 Press = -918.9403
Volume = 11076.0018
SHAKE stats (type/ave/delta) on step 2395000
2 1.09006 1.32073e-06
4 0.945053 0
5 1.00006 7.23604e-06
6 109.47 0.000699858
---------------- Step 2395000 ----- CPU = 8012.2923 (sec) ----------------
TotEng = -3368.2674 KinEng = 660.4014 Temp = 304.8867
PotEng = -4028.6688 E_bond = 1.2481 E_angle = 1.3343
E_dihed = 0.4636 E_impro = 0.0000 E_vdwl = 731.9947
E_coul = 14762.0441 E_long = -19525.7536 Press = -767.8702
Volume = 11092.4508
SHAKE stats (type/ave/delta) on step 2400000
2 1.09009 3.76484e-07
4 0.945075 0
5 1.00008 4.71543e-06
6 109.47 0.000380906
---------------- Step 2400000 ----- CPU = 8027.5712 (sec) ----------------
TotEng = -3309.2793 KinEng = 651.1281 Temp = 300.6055
PotEng = -3960.4074 E_bond = 0.3629 E_angle = 3.5558
E_dihed = 0.3627 E_impro = 0.0000 E_vdwl = 762.7789
E_coul = 14795.1805 E_long = -19522.6481 Press = 399.3323
Volume = 11034.7281
SHAKE stats (type/ave/delta) on step 2405000
2 1.08997 3.76451e-07
4 0.944971 0
5 0.99997 7.48701e-06
6 109.47 0.000490968
---------------- Step 2405000 ----- CPU = 8043.9152 (sec) ----------------
TotEng = -3372.1319 KinEng = 642.2733 Temp = 296.5175
PotEng = -4014.4053 E_bond = 0.6181 E_angle = 3.0160
E_dihed = 0.6225 E_impro = 0.0000 E_vdwl = 799.4718
E_coul = 14706.8003 E_long = -19524.9340 Press = 1320.4242
Volume = 10597.2101
SHAKE stats (type/ave/delta) on step 2410000
2 1.08994 9.46476e-07
4 0.944949 0
5 0.999946 5.46698e-06
6 109.47 0.000520235
---------------- Step 2410000 ----- CPU = 8060.4525 (sec) ----------------
TotEng = -3365.0954 KinEng = 624.2371 Temp = 288.1908
PotEng = -3989.3325 E_bond = 0.0454 E_angle = 2.2937
E_dihed = 0.2333 E_impro = 0.0000 E_vdwl = 716.8241
E_coul = 14814.4698 E_long = -19523.1988 Press = -606.2366
Volume = 10848.1948
SHAKE stats (type/ave/delta) on step 2415000
2 1.08995 1.13831e-06
4 0.94496 0
5 0.999959 9.44972e-06
6 109.47 0.00104595
---------------- Step 2415000 ----- CPU = 8077.2743 (sec) ----------------
TotEng = -3386.0122 KinEng = 623.8781 Temp = 288.0250
PotEng = -4009.8902 E_bond = 0.4936 E_angle = 3.4138
E_dihed = 0.7328 E_impro = 0.0000 E_vdwl = 815.3798
E_coul = 14695.0279 E_long = -19524.9382 Press = 891.1489
Volume = 11175.5228
SHAKE stats (type/ave/delta) on step 2420000
2 1.09006 3.34295e-07
4 0.945056 0
5 1.00006 5.35324e-06
6 109.47 0.000455373
---------------- Step 2420000 ----- CPU = 8094.2362 (sec) ----------------
TotEng = -3428.6159 KinEng = 618.9951 Temp = 285.7707
PotEng = -4047.6110 E_bond = 0.7419 E_angle = 2.1983
E_dihed = 1.0029 E_impro = 0.0000 E_vdwl = 821.2706
E_coul = 14651.0115 E_long = -19523.8362 Press = 939.3754
Volume = 10923.1823
SHAKE stats (type/ave/delta) on step 2425000
2 1.09016 8.13321e-08
4 0.945137 0
5 1.00015 3.27208e-06
6 109.47 0.000328122
---------------- Step 2425000 ----- CPU = 8111.2285 (sec) ----------------
TotEng = -3328.6320 KinEng = 674.6537 Temp = 311.4665
PotEng = -4003.2857 E_bond = 0.2144 E_angle = 4.3394
E_dihed = 0.1263 E_impro = 0.0000 E_vdwl = 733.5522
E_coul = 14783.2063 E_long = -19524.7244 Press = -580.4101
Volume = 11043.4383
SHAKE stats (type/ave/delta) on step 2430000
2 1.09001 7.08232e-07
4 0.945006 0
5 1.00001 5.68864e-06
6 109.47 0.000449183
---------------- Step 2430000 ----- CPU = 8127.8547 (sec) ----------------
TotEng = -3357.4644 KinEng = 650.5124 Temp = 300.3212
PotEng = -4007.9768 E_bond = 0.5316 E_angle = 3.3694
E_dihed = 1.5374 E_impro = 0.0000 E_vdwl = 779.4817
E_coul = 14731.7672 E_long = -19524.6641 Press = 393.2365
Volume = 10802.2411
SHAKE stats (type/ave/delta) on step 2435000
2 1.08995 2.21424e-06
4 0.944958 0
5 0.999956 7.35947e-06
6 109.47 0.000791174
---------------- Step 2435000 ----- CPU = 8145.2146 (sec) ----------------
TotEng = -3403.2345 KinEng = 659.3468 Temp = 304.3998
PotEng = -4062.5813 E_bond = 0.4899 E_angle = 4.7088
E_dihed = 0.9247 E_impro = 0.0000 E_vdwl = 809.2569
E_coul = 14645.0046 E_long = -19522.9663 Press = 666.4326
Volume = 10960.1427
SHAKE stats (type/ave/delta) on step 2440000
2 1.09002 1.96614e-06
4 0.945019 0
5 1.00002 7.93351e-06
6 109.47 0.000769918
---------------- Step 2440000 ----- CPU = 8161.9194 (sec) ----------------
TotEng = -3360.3660 KinEng = 659.6174 Temp = 304.5247
PotEng = -4019.9834 E_bond = 0.1551 E_angle = 8.6354
E_dihed = 0.9820 E_impro = 0.0000 E_vdwl = 776.7823
E_coul = 14716.2670 E_long = -19522.8052 Press = 271.0160
Volume = 10896.8951
SHAKE stats (type/ave/delta) on step 2445000
2 1.08997 1.95275e-06
4 0.944975 0
5 0.999975 6.40918e-06
6 109.47 0.000567257
---------------- Step 2445000 ----- CPU = 8179.4648 (sec) ----------------
TotEng = -3409.5667 KinEng = 623.7699 Temp = 287.9750
PotEng = -4033.3366 E_bond = 0.3090 E_angle = 4.9227
E_dihed = 0.7364 E_impro = 0.0000 E_vdwl = 788.8962
E_coul = 14697.4253 E_long = -19525.6262 Press = 684.1398
Volume = 10735.0062
SHAKE stats (type/ave/delta) on step 2450000
2 1.09002 4.12206e-06
4 0.945019 0
5 1.00002 9.45919e-06
6 109.47 0.000862958
---------------- Step 2450000 ----- CPU = 8196.8539 (sec) ----------------
TotEng = -3353.9753 KinEng = 661.3793 Temp = 305.3382
PotEng = -4015.3546 E_bond = 0.4021 E_angle = 7.0058
E_dihed = 0.4128 E_impro = 0.0000 E_vdwl = 701.2734
E_coul = 14799.0106 E_long = -19523.4594 Press = -1176.6152
Volume = 11055.0223
SHAKE stats (type/ave/delta) on step 2455000
2 1.08994 1.14116e-06
4 0.944944 0
5 0.999942 5.28283e-06
6 109.47 0.000453238
---------------- Step 2455000 ----- CPU = 8213.9807 (sec) ----------------
TotEng = -3332.7907 KinEng = 685.6286 Temp = 316.5333
PotEng = -4018.4193 E_bond = 0.2638 E_angle = 5.4801
E_dihed = 0.3360 E_impro = 0.0000 E_vdwl = 760.1796
E_coul = 14739.3877 E_long = -19524.0665 Press = 56.1842
Volume = 10913.5152
SHAKE stats (type/ave/delta) on step 2460000
2 1.08999 1.36825e-06
4 0.944992 0
5 0.999992 5.0658e-06
6 109.47 0.000464407
---------------- Step 2460000 ----- CPU = 8230.9411 (sec) ----------------
TotEng = -3367.1322 KinEng = 616.9089 Temp = 284.8076
PotEng = -3984.0412 E_bond = 0.0589 E_angle = 3.0877
E_dihed = 0.1654 E_impro = 0.0000 E_vdwl = 743.5311
E_coul = 14794.2782 E_long = -19525.1624 Press = -6.1637
Volume = 10951.9328
SHAKE stats (type/ave/delta) on step 2465000
2 1.09006 1.67767e-06
4 0.94505 0
5 1.00005 5.57303e-06
6 109.47 0.000462166
---------------- Step 2465000 ----- CPU = 8247.7893 (sec) ----------------
TotEng = -3440.7430 KinEng = 617.1934 Temp = 284.9389
PotEng = -4057.9364 E_bond = 1.2502 E_angle = 2.8815
E_dihed = 1.0712 E_impro = 0.0000 E_vdwl = 833.7511
E_coul = 14627.0402 E_long = -19523.9306 Press = 1593.2942
Volume = 10713.3461
SHAKE stats (type/ave/delta) on step 2470000
2 1.0899 5.35326e-07
4 0.944911 0
5 0.999906 4.45796e-06
6 109.47 0.000374872
---------------- Step 2470000 ----- CPU = 8264.8736 (sec) ----------------
TotEng = -3358.4435 KinEng = 646.9547 Temp = 298.6788
PotEng = -4005.3982 E_bond = 0.4686 E_angle = 2.8292
E_dihed = 0.3587 E_impro = 0.0000 E_vdwl = 764.9961
E_coul = 14752.2650 E_long = -19526.3158 Press = 191.0275
Volume = 10985.2779
SHAKE stats (type/ave/delta) on step 2475000
2 1.08995 2.07454e-06
4 0.944956 0
5 0.999953 6.28707e-06
6 109.47 0.00074402
---------------- Step 2475000 ----- CPU = 8281.7740 (sec) ----------------
TotEng = -3349.6428 KinEng = 665.2020 Temp = 307.1030
PotEng = -4014.8448 E_bond = 0.6141 E_angle = 4.5777
E_dihed = 0.3922 E_impro = 0.0000 E_vdwl = 813.7039
E_coul = 14689.8375 E_long = -19523.9702 Press = 972.0023
Volume = 11089.8628
SHAKE stats (type/ave/delta) on step 2480000
2 1.09013 2.10709e-06
4 0.945111 0
5 1.00012 5.28726e-06
6 109.47 0.000549985
---------------- Step 2480000 ----- CPU = 8298.2921 (sec) ----------------
TotEng = -3396.6120 KinEng = 612.9993 Temp = 283.0026
PotEng = -4009.6113 E_bond = 0.0495 E_angle = 5.0486
E_dihed = 0.7271 E_impro = 0.0000 E_vdwl = 800.5533
E_coul = 14710.6880 E_long = -19526.6777 Press = 764.2428
Volume = 10931.2764
SHAKE stats (type/ave/delta) on step 2485000
2 1.08997 2.40774e-06
4 0.944976 0
5 0.999976 6.63149e-06
6 109.47 0.000853951
---------------- Step 2485000 ----- CPU = 8315.1937 (sec) ----------------
TotEng = -3335.2532 KinEng = 663.5231 Temp = 306.3279
PotEng = -3998.7763 E_bond = 0.0407 E_angle = 5.7371
E_dihed = 0.9477 E_impro = 0.0000 E_vdwl = 767.9866
E_coul = 14750.4102 E_long = -19523.8986 Press = 283.9377
Volume = 11045.6976
SHAKE stats (type/ave/delta) on step 2490000
2 1.08992 2.11742e-06
4 0.94493 0
5 0.999926 8.55577e-06
6 109.47 0.000759038
---------------- Step 2490000 ----- CPU = 8330.9682 (sec) ----------------
TotEng = -3328.3075 KinEng = 654.1394 Temp = 301.9957
PotEng = -3982.4469 E_bond = 0.0283 E_angle = 4.4490
E_dihed = 0.7149 E_impro = 0.0000 E_vdwl = 769.0748
E_coul = 14768.6967 E_long = -19525.4106 Press = 57.9365
Volume = 11118.3115
SHAKE stats (type/ave/delta) on step 2495000
2 1.09004 1.24516e-07
4 0.945031 0
5 1.00003 3.68079e-06
6 109.47 0.000353323
---------------- Step 2495000 ----- CPU = 8347.1411 (sec) ----------------
TotEng = -3431.7969 KinEng = 637.8903 Temp = 294.4940
PotEng = -4069.6872 E_bond = 0.3042 E_angle = 2.4290
E_dihed = 2.1077 E_impro = 0.0000 E_vdwl = 793.1041
E_coul = 14657.7688 E_long = -19525.4010 Press = 206.8309
Volume = 10811.2197
SHAKE stats (type/ave/delta) on step 2500000
2 1.09009 2.16912e-06
4 0.945081 0
5 1.00009 8.43249e-06
6 109.47 0.000802281
---------------- Step 2500000 ----- CPU = 8363.3111 (sec) ----------------
TotEng = -3407.5670 KinEng = 614.0678 Temp = 283.4959
PotEng = -4021.6348 E_bond = 0.1065 E_angle = 2.2100
E_dihed = 1.0090 E_impro = 0.0000 E_vdwl = 694.6476
E_coul = 14802.9104 E_long = -19522.5184 Press = -1612.9027
Volume = 11069.8617
Loop time of 8363.31 on 6 procs for 2500000 steps with 1090 atoms
Pair time (%) = 4689.03 (56.0667)
Bond time (%) = 14.1708 (0.16944)
Kspce time (%) = 1290.83 (15.4344)
Neigh time (%) = 690.183 (8.2525)
Comm time (%) = 620.646 (7.42105)
Outpt time (%) = 0.0944748 (0.00112963)
Other time (%) = 1058.36 (12.6548)
Nlocal: 181.667 ave 193 max 170 min
Histogram: 1 0 1 0 0 2 1 0 0 1
Nghost: 4813.33 ave 4893 max 4736 min
Histogram: 1 1 0 0 0 1 2 0 0 1
Neighs: 64773.3 ave 68618 max 59375 min
Histogram: 1 0 0 1 1 0 0 1 0 2
Total # of neighbors = 388640
Ave neighs/atom = 356.55
Ave special neighs/atom = 2.05872
Neighbor list builds = 206212
Dangerous builds = 33124
write_restart restart.*.lmp
PPPM initialization ...
G vector (1/distance) = 0.267244
grid = 12 12 12
stencil order = 5
estimated absolute RMS force accuracy = 0.026276
estimated relative force accuracy = 7.91294e-05
using double precision FFTs
3d grid and FFT values/proc = 2717 288
write_data data.*.lmp
PPPM initialization ...
G vector (1/distance) = 0.267244
grid = 12 12 12
stencil order = 5
estimated absolute RMS force accuracy = 0.026276
estimated relative force accuracy = 7.91294e-05
using double precision FFTs
3d grid and FFT values/proc = 2717 288
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