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lammps/examples/USER/fep/CC-CO/fep01/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.0.lmp
orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
1 by 2 by 3 MPI processor grid
reading atoms ...
1090 atoms
scanning bonds ...
1 = max bonds/atom
scanning angles ...
10 = max angles/atom
scanning dihedrals ...
12 = max dihedrals/atom
reading bonds ...
729 bonds
reading angles ...
377 angles
reading dihedrals ...
16 dihedrals
5 = max # of 1-2 neighbors
4 = max # of 1-3 neighbors
8 = max # of 1-4 neighbors
9 = max # of special neighbors
# read_restart restart.*.lmp
# reset_timestep 0
pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
pair_modify tail no
kspace_style pppm 1.0e-4
pair_coeff 1 1 none # C-CO C-CO
pair_coeff 1 2 none # C-CO C-D
pair_coeff 1 3 none # C-CO H-D
pair_coeff 1 4 none # C-CO H-H1
pair_coeff 1 5 none # C-CO OHD-
pair_coeff 1 6 none # C-CO HOD-
pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # C-CO Hw
pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # C-CO Ow
pair_coeff 2 2 none # C-D C-D
pair_coeff 2 3 none # C-D H-D
pair_coeff 2 4 none # C-D H-H1
pair_coeff 2 5 none # C-D OHD-
pair_coeff 2 6 none # C-D HOD-
pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # C-D Hw
pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 1.0 # C-D Ow
pair_coeff 3 3 none # H-D H-D
pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 1.0 # H-D H-H1
pair_coeff 3 5 none # H-D OHD-
pair_coeff 3 6 none # H-D HOD-
pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H-D Hw
pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow
pair_coeff 4 4 none # H-H1 H-H1
pair_coeff 4 5 none # H-H1 OHD-
pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # H-H1 HOD-
pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H-H1 Hw
pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H-H1 Ow
pair_coeff 5 5 none # OHD- OHD-
pair_coeff 5 6 none # OHD- HOD-
pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # OHD- Hw
pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 0.0 # OHD- Ow
pair_coeff 6 6 none # HOD- HOD-
pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HOD- Hw
pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 0.0 # HOD- Ow
pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow
pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow
variable nsteps equal 2500000
variable nprint equal ${nsteps}/500
variable nprint equal 2500000/500
variable ndump equal ${nsteps}/100
variable ndump equal 2500000/100
# variable nrestart equal ${nsteps}/10
variable temp equal 300.0
variable press equal 1.0
neighbor 2.0 bin
timestep 2.0
velocity all create ${temp} 12345
velocity all create 300 12345
thermo_style multi
thermo ${nprint}
thermo 5000
fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
fix fSHAKE all shake 0.0001 20 5000 b 2 4 5 a 6
1 = # of size 2 clusters
0 = # of size 3 clusters
2 = # of size 4 clusters
360 = # of frozen angles
fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500
fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500
fix fNPT all npt temp 300 300 100 iso 1 ${press} 500
fix fNPT all npt temp 300 300 100 iso 1 1 500
run 250000
PPPM initialization ...
G vector (1/distance) = 0.270213
grid = 15 15 15
stencil order = 5
estimated absolute RMS force accuracy = 0.0169033
estimated relative force accuracy = 5.09037e-05
using double precision FFTs
3d grid and FFT values/proc = 3696 675
SHAKE stats (type/ave/delta) on step 0
2 1.09 4.99625e-06
4 0.945001 0
5 1 1.58341e-05
6 109.47 0.0012593
Memory usage per processor = 8.7571 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = 737.0308 KinEng = 973.8306 Temp = 449.5872
PotEng = -236.7999 E_bond = 0.0000 E_angle = 0.3094
E_dihed = 0.0001 E_impro = 0.0000 E_vdwl = -192.9285
E_coul = 19402.7702 E_long = -19446.9511 Press = 2835.8188
Volume = 19438.0383
SHAKE stats (type/ave/delta) on step 5000
2 1.09001 8.28191e-07
4 0.94501 0
5 1.00001 5.40714e-06
6 109.47 0.000464832
---------------- Step 5000 ----- CPU = 15.5618 (sec) ----------------
TotEng = -3354.0459 KinEng = 683.6080 Temp = 315.6004
PotEng = -4037.6540 E_bond = 0.4799 E_angle = 0.9780
E_dihed = 1.8376 E_impro = 0.0000 E_vdwl = 766.7181
E_coul = 14841.7016 E_long = -19649.3692 Press = 9.7323
Volume = 10704.4524
SHAKE stats (type/ave/delta) on step 10000
2 1.09008 1.00811e-06
4 0.945072 0
5 1.00008 5.35231e-06
6 109.47 0.000475573
---------------- Step 10000 ----- CPU = 32.3979 (sec) ----------------
TotEng = -3362.8232 KinEng = 659.6212 Temp = 304.5265
PotEng = -4022.4444 E_bond = 0.3631 E_angle = 3.0795
E_dihed = 0.7941 E_impro = 0.0000 E_vdwl = 759.8344
E_coul = 14864.4785 E_long = -19650.9941 Press = -297.7004
Volume = 11001.9028
SHAKE stats (type/ave/delta) on step 15000
2 1.09005 2.02188e-07
4 0.945043 0
5 1.00005 3.72393e-06
6 109.47 0.000357467
---------------- Step 15000 ----- CPU = 49.5134 (sec) ----------------
TotEng = -3344.4972 KinEng = 644.0539 Temp = 297.3395
PotEng = -3988.5510 E_bond = 0.1152 E_angle = 5.4517
E_dihed = 0.1351 E_impro = 0.0000 E_vdwl = 752.1006
E_coul = 14903.2874 E_long = -19649.6410 Press = 104.9043
Volume = 10717.3651
SHAKE stats (type/ave/delta) on step 20000
2 1.09001 3.43197e-07
4 0.94501 0
5 1.00001 5.12419e-06
6 109.47 0.000411278
---------------- Step 20000 ----- CPU = 67.1059 (sec) ----------------
TotEng = -3309.9311 KinEng = 634.0117 Temp = 292.7034
PotEng = -3943.9428 E_bond = 0.6549 E_angle = 1.2339
E_dihed = 1.4649 E_impro = 0.0000 E_vdwl = 766.6046
E_coul = 14936.4086 E_long = -19650.3097 Press = 214.5901
Volume = 11091.3747
SHAKE stats (type/ave/delta) on step 25000
2 1.09004 9.44767e-07
4 0.945034 0
5 1.00004 7.71601e-06
6 109.47 0.000758835
---------------- Step 25000 ----- CPU = 84.7998 (sec) ----------------
TotEng = -3338.0595 KinEng = 640.1397 Temp = 295.5325
PotEng = -3978.1992 E_bond = 0.0661 E_angle = 3.7442
E_dihed = 0.8700 E_impro = 0.0000 E_vdwl = 775.9187
E_coul = 14890.8203 E_long = -19649.6185 Press = 423.7909
Volume = 10944.7617
SHAKE stats (type/ave/delta) on step 30000
2 1.09007 4.21852e-07
4 0.945056 0
5 1.00006 9.44963e-06
6 109.47 0.000665256
---------------- Step 30000 ----- CPU = 102.3755 (sec) ----------------
TotEng = -3391.5598 KinEng = 616.2131 Temp = 284.4863
PotEng = -4007.7729 E_bond = 0.3056 E_angle = 2.1883
E_dihed = 0.7246 E_impro = 0.0000 E_vdwl = 754.9919
E_coul = 14885.3389 E_long = -19651.3222 Press = -662.2072
Volume = 11061.7817
SHAKE stats (type/ave/delta) on step 35000
2 1.08996 3.26781e-07
4 0.944964 0
5 0.999963 3.9358e-06
6 109.47 0.000373719
---------------- Step 35000 ----- CPU = 120.4026 (sec) ----------------
TotEng = -3358.6341 KinEng = 631.8835 Temp = 291.7208
PotEng = -3990.5175 E_bond = 0.2743 E_angle = 4.7829
E_dihed = 0.9861 E_impro = 0.0000 E_vdwl = 789.7555
E_coul = 14864.3189 E_long = -19650.6352 Press = 41.6126
Volume = 11256.4284
SHAKE stats (type/ave/delta) on step 40000
2 1.08994 1.46769e-07
4 0.944945 0
5 0.999942 7.93499e-06
6 109.47 0.0007454
---------------- Step 40000 ----- CPU = 138.0731 (sec) ----------------
TotEng = -3351.1067 KinEng = 639.0888 Temp = 295.0473
PotEng = -3990.1954 E_bond = 0.3839 E_angle = 1.7442
E_dihed = 0.0891 E_impro = 0.0000 E_vdwl = 725.4727
E_coul = 14934.0757 E_long = -19651.9610 Press = -526.9546
Volume = 10908.5939
SHAKE stats (type/ave/delta) on step 45000
2 1.09003 3.51262e-07
4 0.945027 0
5 1.00003 5.21681e-06
6 109.47 0.000455042
---------------- Step 45000 ----- CPU = 155.1258 (sec) ----------------
TotEng = -3311.0759 KinEng = 650.4957 Temp = 300.3135
PotEng = -3961.5715 E_bond = 0.0533 E_angle = 2.2809
E_dihed = 1.0644 E_impro = 0.0000 E_vdwl = 787.3174
E_coul = 14898.9505 E_long = -19651.2380 Press = 780.4593
Volume = 10928.0661
SHAKE stats (type/ave/delta) on step 50000
2 1.09003 1.55424e-06
4 0.945026 0
5 1.00003 5.91747e-06
6 109.47 0.000496714
---------------- Step 50000 ----- CPU = 172.8356 (sec) ----------------
TotEng = -3405.5296 KinEng = 605.1197 Temp = 279.3649
PotEng = -4010.6493 E_bond = 0.1066 E_angle = 3.1506
E_dihed = 0.8105 E_impro = 0.0000 E_vdwl = 713.9830
E_coul = 14920.1399 E_long = -19648.8399 Press = -986.0807
Volume = 10836.7154
SHAKE stats (type/ave/delta) on step 55000
2 1.08984 2.70595e-07
4 0.944865 0
5 0.999858 4.88512e-06
6 109.47 0.000381783
---------------- Step 55000 ----- CPU = 190.9093 (sec) ----------------
TotEng = -3335.7217 KinEng = 661.9364 Temp = 305.5954
PotEng = -3997.6581 E_bond = 0.0220 E_angle = 4.3308
E_dihed = 0.9005 E_impro = 0.0000 E_vdwl = 779.9565
E_coul = 14868.1627 E_long = -19651.0306 Press = 413.5567
Volume = 10844.9303
SHAKE stats (type/ave/delta) on step 60000
2 1.08999 5.97122e-07
4 0.944996 0
5 0.999997 6.03831e-06
6 109.47 0.000686328
---------------- Step 60000 ----- CPU = 208.1025 (sec) ----------------
TotEng = -3327.0969 KinEng = 660.0552 Temp = 304.7269
PotEng = -3987.1521 E_bond = 0.8225 E_angle = 5.6257
E_dihed = 0.5016 E_impro = 0.0000 E_vdwl = 740.6608
E_coul = 14912.5846 E_long = -19647.3472 Press = -473.2737
Volume = 11096.9871
SHAKE stats (type/ave/delta) on step 65000
2 1.09007 8.25332e-07
4 0.94506 0
5 1.00006 7.0045e-06
6 109.47 0.000583107
---------------- Step 65000 ----- CPU = 224.9658 (sec) ----------------
TotEng = -3408.2167 KinEng = 612.6880 Temp = 282.8589
PotEng = -4020.9047 E_bond = 0.8594 E_angle = 6.5944
E_dihed = 1.6574 E_impro = 0.0000 E_vdwl = 768.4024
E_coul = 14852.1041 E_long = -19650.5225 Press = -188.4155
Volume = 10978.7646
SHAKE stats (type/ave/delta) on step 70000
2 1.09009 8.5687e-07
4 0.945078 0
5 1.00008 7.76019e-06
6 109.47 0.000550077
---------------- Step 70000 ----- CPU = 242.1117 (sec) ----------------
TotEng = -3390.7158 KinEng = 668.6482 Temp = 308.6940
PotEng = -4059.3640 E_bond = 2.0285 E_angle = 3.5723
E_dihed = 0.1116 E_impro = 0.0000 E_vdwl = 824.1538
E_coul = 14760.0387 E_long = -19649.2689 Press = 638.7814
Volume = 10909.0596
SHAKE stats (type/ave/delta) on step 75000
2 1.08992 3.92282e-06
4 0.944932 0
5 0.999928 9.85224e-06
6 109.47 0.000806091
---------------- Step 75000 ----- CPU = 259.2603 (sec) ----------------
TotEng = -3326.3563 KinEng = 660.6461 Temp = 304.9996
PotEng = -3987.0023 E_bond = 0.4199 E_angle = 4.3101
E_dihed = 0.9664 E_impro = 0.0000 E_vdwl = 709.1912
E_coul = 14943.2447 E_long = -19645.1346 Press = -1045.4865
Volume = 11010.7935
SHAKE stats (type/ave/delta) on step 80000
2 1.08989 1.41585e-06
4 0.944904 0
5 0.9999 7.51051e-06
6 109.47 0.000612755
---------------- Step 80000 ----- CPU = 276.4703 (sec) ----------------
TotEng = -3309.1676 KinEng = 659.4792 Temp = 304.4609
PotEng = -3968.6468 E_bond = 2.0108 E_angle = 5.7642
E_dihed = 0.3411 E_impro = 0.0000 E_vdwl = 777.5091
E_coul = 14895.8826 E_long = -19650.1546 Press = 242.6489
Volume = 11001.1983
SHAKE stats (type/ave/delta) on step 85000
2 1.08996 2.96327e-06
4 0.944961 0
5 0.99996 8.41247e-06
6 109.47 0.000701393
---------------- Step 85000 ----- CPU = 293.6905 (sec) ----------------
TotEng = -3384.0361 KinEng = 618.2097 Temp = 285.4081
PotEng = -4002.2458 E_bond = 1.3690 E_angle = 5.1838
E_dihed = 0.4598 E_impro = 0.0000 E_vdwl = 747.0303
E_coul = 14893.7266 E_long = -19650.0153 Press = -353.8847
Volume = 10934.6493
SHAKE stats (type/ave/delta) on step 90000
2 1.09002 1.24769e-06
4 0.945015 0
5 1.00002 6.08765e-06
6 109.47 0.000520392
---------------- Step 90000 ----- CPU = 310.5981 (sec) ----------------
TotEng = -3382.1917 KinEng = 651.2562 Temp = 300.6646
PotEng = -4033.4479 E_bond = 0.6709 E_angle = 6.8962
E_dihed = 0.1998 E_impro = 0.0000 E_vdwl = 780.5830
E_coul = 14827.2431 E_long = -19649.0409 Press = 16.2704
Volume = 11043.7827
SHAKE stats (type/ave/delta) on step 95000
2 1.08994 7.76933e-07
4 0.944947 0
5 0.999945 5.97197e-06
6 109.47 0.000487747
---------------- Step 95000 ----- CPU = 327.5650 (sec) ----------------
TotEng = -3354.6839 KinEng = 629.3995 Temp = 290.5741
PotEng = -3984.0834 E_bond = 1.5087 E_angle = 4.0078
E_dihed = 1.3620 E_impro = 0.0000 E_vdwl = 771.4224
E_coul = 14887.2213 E_long = -19649.6055 Press = 43.3436
Volume = 10885.3772
SHAKE stats (type/ave/delta) on step 100000
2 1.08993 2.38655e-06
4 0.944939 0
5 0.999936 8.40877e-06
6 109.47 0.000774383
---------------- Step 100000 ----- CPU = 344.4656 (sec) ----------------
TotEng = -3368.4117 KinEng = 634.6483 Temp = 292.9973
PotEng = -4003.0599 E_bond = 3.5802 E_angle = 4.0412
E_dihed = 1.5829 E_impro = 0.0000 E_vdwl = 808.6192
E_coul = 14826.3345 E_long = -19647.2178 Press = 1077.8095
Volume = 10993.9730
SHAKE stats (type/ave/delta) on step 105000
2 1.08989 1.07731e-06
4 0.944904 0
5 0.999899 3.53588e-06
6 109.47 0.000363903
---------------- Step 105000 ----- CPU = 361.5267 (sec) ----------------
TotEng = -3347.7531 KinEng = 645.0285 Temp = 297.7895
PotEng = -3992.7815 E_bond = 0.1983 E_angle = 2.0272
E_dihed = 1.4923 E_impro = 0.0000 E_vdwl = 762.4437
E_coul = 14890.3386 E_long = -19649.2816 Press = -61.7665
Volume = 11123.6463
SHAKE stats (type/ave/delta) on step 110000
2 1.08991 6.82986e-07
4 0.944919 0
5 0.999915 3.9066e-06
6 109.47 0.00040522
---------------- Step 110000 ----- CPU = 378.3727 (sec) ----------------
TotEng = -3316.4516 KinEng = 648.9796 Temp = 299.6136
PotEng = -3965.4312 E_bond = 0.3206 E_angle = 3.0437
E_dihed = 0.7646 E_impro = 0.0000 E_vdwl = 783.9336
E_coul = 14897.9694 E_long = -19651.4631 Press = 383.9889
Volume = 11111.1625
SHAKE stats (type/ave/delta) on step 115000
2 1.09002 2.02903e-06
4 0.945013 0
5 1.00001 6.82439e-06
6 109.47 0.000650583
---------------- Step 115000 ----- CPU = 395.5907 (sec) ----------------
TotEng = -3293.3012 KinEng = 690.5597 Temp = 318.8098
PotEng = -3983.8610 E_bond = 0.1719 E_angle = 5.9061
E_dihed = 0.0690 E_impro = 0.0000 E_vdwl = 764.2629
E_coul = 14896.0334 E_long = -19650.3043 Press = 381.4598
Volume = 10797.4638
SHAKE stats (type/ave/delta) on step 120000
2 1.09004 6.77706e-07
4 0.945036 0
5 1.00004 4.74544e-06
6 109.47 0.000427904
---------------- Step 120000 ----- CPU = 412.7091 (sec) ----------------
TotEng = -3369.6446 KinEng = 651.4555 Temp = 300.7566
PotEng = -4021.1001 E_bond = 1.6510 E_angle = 5.3099
E_dihed = 0.6253 E_impro = 0.0000 E_vdwl = 751.0759
E_coul = 14870.9262 E_long = -19650.6884 Press = -428.2295
Volume = 11043.9712
SHAKE stats (type/ave/delta) on step 125000
2 1.09 3.83817e-06
4 0.945 0
5 1 6.45836e-06
6 109.47 0.000698506
---------------- Step 125000 ----- CPU = 430.1702 (sec) ----------------
TotEng = -3301.3982 KinEng = 646.4921 Temp = 298.4652
PotEng = -3947.8903 E_bond = 0.6267 E_angle = 6.0742
E_dihed = 0.4229 E_impro = 0.0000 E_vdwl = 714.0721
E_coul = 14982.2247 E_long = -19651.3109 Press = -490.0232
Volume = 10941.1052
SHAKE stats (type/ave/delta) on step 130000
2 1.09006 1.6549e-06
4 0.945053 0
5 1.00006 6.21817e-06
6 109.47 0.000533381
---------------- Step 130000 ----- CPU = 447.5307 (sec) ----------------
TotEng = -3420.6850 KinEng = 599.3010 Temp = 276.6785
PotEng = -4019.9860 E_bond = 2.2410 E_angle = 3.3364
E_dihed = 0.4715 E_impro = 0.0000 E_vdwl = 735.6483
E_coul = 14887.0377 E_long = -19648.7210 Press = -741.5765
Volume = 10837.9588
SHAKE stats (type/ave/delta) on step 135000
2 1.08991 3.15978e-06
4 0.944916 0
5 0.999915 9.78139e-06
6 109.47 0.000801012
---------------- Step 135000 ----- CPU = 464.9882 (sec) ----------------
TotEng = -3392.1878 KinEng = 641.7313 Temp = 296.2673
PotEng = -4033.9192 E_bond = 1.4786 E_angle = 4.7596
E_dihed = 0.1500 E_impro = 0.0000 E_vdwl = 807.6927
E_coul = 14800.7139 E_long = -19648.7140 Press = 980.1387
Volume = 10767.9524
SHAKE stats (type/ave/delta) on step 140000
2 1.08994 1.74402e-07
4 0.944949 0
5 0.999947 4.43585e-06
6 109.47 0.000406818
---------------- Step 140000 ----- CPU = 482.5554 (sec) ----------------
TotEng = -3273.9320 KinEng = 662.9852 Temp = 306.0795
PotEng = -3936.9172 E_bond = 0.8083 E_angle = 3.9908
E_dihed = 0.2723 E_impro = 0.0000 E_vdwl = 713.2497
E_coul = 14994.4545 E_long = -19649.6927 Press = -830.5314
Volume = 11001.1616
SHAKE stats (type/ave/delta) on step 145000
2 1.09002 2.43032e-06
4 0.945017 0
5 1.00002 8.24299e-06
6 109.47 0.000529566
---------------- Step 145000 ----- CPU = 500.1712 (sec) ----------------
TotEng = -3340.6528 KinEng = 659.9184 Temp = 304.6637
PotEng = -4000.5713 E_bond = 2.4279 E_angle = 3.3008
E_dihed = 0.2371 E_impro = 0.0000 E_vdwl = 729.5639
E_coul = 14913.5256 E_long = -19649.6266 Press = -1026.7070
Volume = 10960.0590
SHAKE stats (type/ave/delta) on step 150000
2 1.0899 4.57602e-08
4 0.944911 0
5 0.999907 4.07138e-06
6 109.47 0.000325138
---------------- Step 150000 ----- CPU = 517.9295 (sec) ----------------
TotEng = -3341.6702 KinEng = 657.1387 Temp = 303.3804
PotEng = -3998.8089 E_bond = 0.7359 E_angle = 1.7851
E_dihed = 1.3124 E_impro = 0.0000 E_vdwl = 777.8366
E_coul = 14870.1765 E_long = -19650.6554 Press = 412.0281
Volume = 10688.6866
SHAKE stats (type/ave/delta) on step 155000
2 1.09007 4.01621e-06
4 0.945063 0
5 1.00007 9.4019e-06
6 109.47 0.000988707
---------------- Step 155000 ----- CPU = 535.3409 (sec) ----------------
TotEng = -3268.1824 KinEng = 685.9467 Temp = 316.6801
PotEng = -3954.1291 E_bond = 0.1634 E_angle = 4.2250
E_dihed = 0.5435 E_impro = 0.0000 E_vdwl = 804.9119
E_coul = 14885.2183 E_long = -19649.1912 Press = 1106.1563
Volume = 10881.4114
SHAKE stats (type/ave/delta) on step 160000
2 1.08999 2.40679e-07
4 0.944989 1.66533e-15
5 0.999989 3.64342e-06
6 109.47 0.000393227
---------------- Step 160000 ----- CPU = 552.3729 (sec) ----------------
TotEng = -3344.2221 KinEng = 649.9582 Temp = 300.0654
PotEng = -3994.1803 E_bond = 0.1200 E_angle = 2.9921
E_dihed = 0.7391 E_impro = 0.0000 E_vdwl = 732.8519
E_coul = 14919.1011 E_long = -19649.9845 Press = -1094.8825
Volume = 11217.2060
SHAKE stats (type/ave/delta) on step 165000
2 1.08996 3.09856e-07
4 0.944963 0
5 0.999962 4.81445e-06
6 109.47 0.000430668
---------------- Step 165000 ----- CPU = 569.7709 (sec) ----------------
TotEng = -3372.7946 KinEng = 634.9163 Temp = 293.1210
PotEng = -4007.7109 E_bond = 0.0183 E_angle = 2.5214
E_dihed = 0.2068 E_impro = 0.0000 E_vdwl = 795.1565
E_coul = 14844.9702 E_long = -19650.5841 Press = 772.6463
Volume = 10815.0042
SHAKE stats (type/ave/delta) on step 170000
2 1.09014 8.41431e-06
4 0.945123 0
5 1.00013 1.75283e-05
6 109.47 0.00194594
---------------- Step 170000 ----- CPU = 587.2414 (sec) ----------------
TotEng = -3293.0110 KinEng = 674.3151 Temp = 311.3102
PotEng = -3967.3261 E_bond = 1.1090 E_angle = 1.5340
E_dihed = 0.0839 E_impro = 0.0000 E_vdwl = 755.1740
E_coul = 14924.5198 E_long = -19649.7467 Press = -12.4336
Volume = 11042.2954
SHAKE stats (type/ave/delta) on step 175000
2 1.09005 2.8015e-07
4 0.945044 0
5 1.00005 4.1323e-06
6 109.47 0.00037117
---------------- Step 175000 ----- CPU = 604.4812 (sec) ----------------
TotEng = -3354.9597 KinEng = 658.8993 Temp = 304.1932
PotEng = -4013.8590 E_bond = 0.0548 E_angle = 4.1504
E_dihed = 1.7996 E_impro = 0.0000 E_vdwl = 778.6539
E_coul = 14850.5151 E_long = -19649.0328 Press = 85.1879
Volume = 10887.5972
SHAKE stats (type/ave/delta) on step 180000
2 1.0899 3.43169e-07
4 0.944911 0
5 0.999907 4.10871e-06
6 109.47 0.00039223
---------------- Step 180000 ----- CPU = 621.8033 (sec) ----------------
TotEng = -3388.2749 KinEng = 627.9050 Temp = 289.8841
PotEng = -4016.1799 E_bond = 0.1967 E_angle = 4.0101
E_dihed = 0.2173 E_impro = 0.0000 E_vdwl = 826.4748
E_coul = 14803.9250 E_long = -19651.0038 Press = 732.6438
Volume = 11096.3903
SHAKE stats (type/ave/delta) on step 185000
2 1.08995 1.11857e-06
4 0.944959 0
5 0.999957 7.67936e-06
6 109.47 0.00074596
---------------- Step 185000 ----- CPU = 638.7620 (sec) ----------------
TotEng = -3303.4276 KinEng = 689.2313 Temp = 318.1965
PotEng = -3992.6589 E_bond = 0.0279 E_angle = 4.4099
E_dihed = 0.1738 E_impro = 0.0000 E_vdwl = 768.3534
E_coul = 14883.1164 E_long = -19648.7403 Press = 421.9794
Volume = 10698.9744
SHAKE stats (type/ave/delta) on step 190000
2 1.08998 2.00377e-07
4 0.944979 0
5 0.999979 5.65583e-06
6 109.47 0.000413439
---------------- Step 190000 ----- CPU = 655.9059 (sec) ----------------
TotEng = -3395.0549 KinEng = 655.7597 Temp = 302.7437
PotEng = -4050.8145 E_bond = 0.3446 E_angle = 0.9518
E_dihed = 1.1669 E_impro = 0.0000 E_vdwl = 757.1329
E_coul = 14840.5175 E_long = -19650.9282 Press = -394.6404
Volume = 10945.8486
SHAKE stats (type/ave/delta) on step 195000
2 1.08988 1.81693e-07
4 0.944896 0
5 0.999891 4.43252e-06
6 109.47 0.000479856
---------------- Step 195000 ----- CPU = 673.2620 (sec) ----------------
TotEng = -3293.3679 KinEng = 648.5055 Temp = 299.3947
PotEng = -3941.8734 E_bond = 0.0128 E_angle = 3.4588
E_dihed = 0.2560 E_impro = 0.0000 E_vdwl = 757.1539
E_coul = 14946.9551 E_long = -19649.7102 Press = 229.8832
Volume = 11079.8726
SHAKE stats (type/ave/delta) on step 200000
2 1.08993 1.66399e-06
4 0.944939 0
5 0.999936 1.72712e-05
6 109.47 0.00141545
---------------- Step 200000 ----- CPU = 690.6214 (sec) ----------------
TotEng = -3307.7067 KinEng = 675.3858 Temp = 311.8045
PotEng = -3983.0924 E_bond = 0.7590 E_angle = 3.1780
E_dihed = 1.1897 E_impro = 0.0000 E_vdwl = 736.7625
E_coul = 14925.2654 E_long = -19650.2470 Press = -824.5920
Volume = 11244.9094
SHAKE stats (type/ave/delta) on step 205000
2 1.0899 1.73113e-07
4 0.944912 0
5 0.999909 4.50848e-06
6 109.47 0.000407986
---------------- Step 205000 ----- CPU = 708.0516 (sec) ----------------
TotEng = -3365.3500 KinEng = 642.9188 Temp = 296.8155
PotEng = -4008.2687 E_bond = 0.3066 E_angle = 3.2040
E_dihed = 1.5316 E_impro = 0.0000 E_vdwl = 729.2433
E_coul = 14907.7453 E_long = -19650.2995 Press = -1006.1199
Volume = 11051.4361
SHAKE stats (type/ave/delta) on step 210000
2 1.09011 1.03048e-06
4 0.945095 0
5 1.0001 5.9152e-06
6 109.47 0.000527031
---------------- Step 210000 ----- CPU = 725.2896 (sec) ----------------
TotEng = -3356.7102 KinEng = 623.0210 Temp = 287.6293
PotEng = -3979.7312 E_bond = 1.1008 E_angle = 3.0091
E_dihed = 1.8701 E_impro = 0.0000 E_vdwl = 789.1019
E_coul = 14872.4863 E_long = -19647.2994 Press = 42.8426
Volume = 11288.2512
SHAKE stats (type/ave/delta) on step 215000
2 1.08997 7.37669e-07
4 0.944973 0
5 0.999972 6.22719e-06
6 109.47 0.00057019
---------------- Step 215000 ----- CPU = 742.7114 (sec) ----------------
TotEng = -3373.5417 KinEng = 630.8001 Temp = 291.2207
PotEng = -4004.3418 E_bond = 1.2056 E_angle = 2.8841
E_dihed = 0.2994 E_impro = 0.0000 E_vdwl = 780.6936
E_coul = 14859.8421 E_long = -19649.2666 Press = 97.5072
Volume = 10874.8490
SHAKE stats (type/ave/delta) on step 220000
2 1.09001 1.13377e-06
4 0.945005 0
5 1.00001 4.91932e-06
6 109.47 0.000467838
---------------- Step 220000 ----- CPU = 760.2092 (sec) ----------------
TotEng = -3294.0388 KinEng = 633.5485 Temp = 292.4895
PotEng = -3927.5872 E_bond = 0.8088 E_angle = 3.2398
E_dihed = 1.1405 E_impro = 0.0000 E_vdwl = 756.2711
E_coul = 14961.1384 E_long = -19650.1858 Press = 491.8207
Volume = 10920.5141
SHAKE stats (type/ave/delta) on step 225000
2 1.09006 8.37672e-07
4 0.945049 0
5 1.00005 7.41365e-06
6 109.47 0.000525007
---------------- Step 225000 ----- CPU = 777.9930 (sec) ----------------
TotEng = -3323.9482 KinEng = 659.5207 Temp = 304.4801
PotEng = -3983.4689 E_bond = 1.0264 E_angle = 3.1200
E_dihed = 0.0867 E_impro = 0.0000 E_vdwl = 769.4208
E_coul = 14891.8960 E_long = -19649.0188 Press = 287.4650
Volume = 10942.1884
SHAKE stats (type/ave/delta) on step 230000
2 1.08994 2.92846e-06
4 0.944949 0
5 0.999949 6.90733e-06
6 109.47 0.000672505
---------------- Step 230000 ----- CPU = 795.0958 (sec) ----------------
TotEng = -3386.2074 KinEng = 632.9638 Temp = 292.2196
PotEng = -4019.1712 E_bond = 0.5513 E_angle = 3.2446
E_dihed = 0.7565 E_impro = 0.0000 E_vdwl = 755.4762
E_coul = 14869.4456 E_long = -19648.6455 Press = -401.1553
Volume = 10881.5598
SHAKE stats (type/ave/delta) on step 235000
2 1.09005 8.74549e-07
4 0.945039 0
5 1.00004 4.94114e-06
6 109.47 0.000437547
---------------- Step 235000 ----- CPU = 812.4488 (sec) ----------------
TotEng = -3325.2761 KinEng = 660.6420 Temp = 304.9978
PotEng = -3985.9182 E_bond = 0.9090 E_angle = 5.4092
E_dihed = 0.2258 E_impro = 0.0000 E_vdwl = 796.4323
E_coul = 14860.0439 E_long = -19648.9384 Press = 528.8893
Volume = 11130.2898
SHAKE stats (type/ave/delta) on step 240000
2 1.08995 9.41274e-07
4 0.944956 0
5 0.999954 4.07025e-06
6 109.47 0.000443571
---------------- Step 240000 ----- CPU = 829.7391 (sec) ----------------
TotEng = -3389.8405 KinEng = 604.2296 Temp = 278.9539
PotEng = -3994.0701 E_bond = 0.1129 E_angle = 2.9940
E_dihed = 0.5267 E_impro = 0.0000 E_vdwl = 758.6451
E_coul = 14892.3272 E_long = -19648.6759 Press = -112.5666
Volume = 10888.7557
SHAKE stats (type/ave/delta) on step 245000
2 1.08996 7.21929e-07
4 0.944965 0
5 0.999964 9.01051e-06
6 109.47 0.0010099
---------------- Step 245000 ----- CPU = 847.0148 (sec) ----------------
TotEng = -3356.6324 KinEng = 649.4467 Temp = 299.8292
PotEng = -4006.0791 E_bond = 0.3144 E_angle = 3.5791
E_dihed = 1.1641 E_impro = 0.0000 E_vdwl = 747.2695
E_coul = 14891.0073 E_long = -19649.4134 Press = -568.8098
Volume = 11074.3666
SHAKE stats (type/ave/delta) on step 250000
2 1.08997 9.29215e-07
4 0.944974 0
5 0.999973 4.8169e-06
6 109.47 0.000437315
---------------- Step 250000 ----- CPU = 863.9602 (sec) ----------------
TotEng = -3371.0686 KinEng = 655.6766 Temp = 302.7054
PotEng = -4026.7451 E_bond = 0.6724 E_angle = 0.9161
E_dihed = 0.2479 E_impro = 0.0000 E_vdwl = 808.3090
E_coul = 14813.4853 E_long = -19650.3758 Press = 1081.5254
Volume = 10656.4564
Loop time of 863.96 on 6 procs for 250000 steps with 1090 atoms
Pair time (%) = 425.035 (49.1962)
Bond time (%) = 1.40139 (0.162205)
Kspce time (%) = 139.118 (16.1024)
Neigh time (%) = 68.1138 (7.8839)
Comm time (%) = 73.6823 (8.52844)
Outpt time (%) = 0.00301099 (0.00034851)
Other time (%) = 156.606 (18.1265)
Nlocal: 181.667 ave 198 max 165 min
Histogram: 1 1 0 1 0 0 1 0 1 1
Nghost: 4980.33 ave 5018 max 4934 min
Histogram: 1 0 0 1 0 0 3 0 0 1
Neighs: 67120.2 ave 77161 max 60922 min
Histogram: 2 0 1 0 1 1 0 0 0 1
Total # of neighbors = 402721
Ave neighs/atom = 369.469
Ave special neighs/atom = 2.05872
Neighbor list builds = 20601
Dangerous builds = 3238
reset_timestep 0
variable lambda equal ramp(0.0,1.0)
variable minusl equal 1.0-v_lambda
variable q1 equal 0.145*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 fep01.lmp
# compute cRDF all rdf 100 1 1
# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
compute cMSD all msd
fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
fix fMSD all ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz
dump_modify dCONF element C C H H O H H O
# restart ${nrestart} restart.*.lmp
run ${nsteps}
run 2500000
PPPM initialization ...
G vector (1/distance) = 0.26831
grid = 12 12 12
stencil order = 5
estimated absolute RMS force accuracy = 0.0252954
estimated relative force accuracy = 7.61763e-05
using double precision FFTs
3d grid and FFT values/proc = 2717 288
FEP settings ...
temperature = 300.000000
tail no
lj/cut/coul/long/soft lambda 2-3 7-8
lj/cut/coul/long/soft lambda 3-3 4-4
lj/cut/coul/long/soft lambda 4-4 6-6
lj/cut/coul/long/soft lambda 5-6 7-8
1-1 charge
2-2 charge
3-3 charge
4-4 charge
5-5 charge
6-6 charge
SHAKE stats (type/ave/delta) on step 0
2 1.08997 9.29215e-07
4 0.944974 0
5 0.999973 4.8169e-06
6 109.47 0.000437315
Memory usage per processor = 10.4991 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = -3371.0135 KinEng = 655.6766 Temp = 302.7054
PotEng = -4026.6900 E_bond = 0.6724 E_angle = 0.9161
E_dihed = 0.2479 E_impro = 0.0000 E_vdwl = 808.3090
E_coul = 14675.3252 E_long = -19512.1606 Press = 1080.5991
Volume = 10656.4564
SHAKE stats (type/ave/delta) on step 5000
2 1.09 1.16691e-07
4 0.945002 0
5 1 4.05557e-06
6 109.47 0.000387944
---------------- Step 5000 ----- CPU = 15.4922 (sec) ----------------
TotEng = -3397.2891 KinEng = 620.6703 Temp = 286.5441
PotEng = -4017.9594 E_bond = 0.3173 E_angle = 2.4182
E_dihed = 0.5160 E_impro = 0.0000 E_vdwl = 785.9697
E_coul = 14704.1222 E_long = -19511.3029 Press = 273.1344
Volume = 10905.7013
SHAKE stats (type/ave/delta) on step 10000
2 1.08994 1.64381e-06
4 0.94495 0
5 0.999949 1.06989e-05
6 109.47 0.000910004
---------------- Step 10000 ----- CPU = 30.7965 (sec) ----------------
TotEng = -3353.2012 KinEng = 647.0957 Temp = 298.7438
PotEng = -4000.2969 E_bond = 0.0882 E_angle = 3.9950
E_dihed = 0.2601 E_impro = 0.0000 E_vdwl = 711.6234
E_coul = 14794.2911 E_long = -19510.5548 Press = -975.6212
Volume = 10962.9108
SHAKE stats (type/ave/delta) on step 15000
2 1.09008 1.86073e-06
4 0.945068 0
5 1.00007 8.89863e-06
6 109.47 0.000816047
---------------- Step 15000 ----- CPU = 46.5743 (sec) ----------------
TotEng = -3375.0022 KinEng = 634.7394 Temp = 293.0393
PotEng = -4009.7416 E_bond = 0.1649 E_angle = 3.9474
E_dihed = 0.5600 E_impro = 0.0000 E_vdwl = 770.5225
E_coul = 14727.6263 E_long = -19512.5628 Press = -190.2936
Volume = 11012.7669
SHAKE stats (type/ave/delta) on step 20000
2 1.09004 3.16251e-06
4 0.945038 0
5 1.00004 1.08834e-05
6 109.47 0.000869397
---------------- Step 20000 ----- CPU = 62.2314 (sec) ----------------
TotEng = -3305.3239 KinEng = 637.3817 Temp = 294.2592
PotEng = -3942.7057 E_bond = 0.9438 E_angle = 3.1662
E_dihed = 1.2728 E_impro = 0.0000 E_vdwl = 746.2285
E_coul = 14815.0488 E_long = -19509.3657 Press = -61.2623
Volume = 10938.2476
SHAKE stats (type/ave/delta) on step 25000
2 1.08998 1.75947e-06
4 0.944984 0
5 0.999983 1.04349e-05
6 109.47 0.00100037
---------------- Step 25000 ----- CPU = 77.8304 (sec) ----------------
TotEng = -3378.8569 KinEng = 637.2787 Temp = 294.2116
PotEng = -4016.1356 E_bond = 1.2232 E_angle = 2.3117
E_dihed = 1.0807 E_impro = 0.0000 E_vdwl = 776.1811
E_coul = 14713.5032 E_long = -19510.4355 Press = -445.7392
Volume = 11251.0246
SHAKE stats (type/ave/delta) on step 30000
2 1.08997 1.00059e-06
4 0.944971 0
5 0.99997 6.25831e-06
6 109.47 0.000500862
---------------- Step 30000 ----- CPU = 95.0376 (sec) ----------------
TotEng = -3328.5389 KinEng = 635.0403 Temp = 293.1783
PotEng = -3963.5792 E_bond = 0.1137 E_angle = 5.3151
E_dihed = 0.7802 E_impro = 0.0000 E_vdwl = 770.6840
E_coul = 14768.6674 E_long = -19509.1395 Press = -23.5172
Volume = 11283.1327
SHAKE stats (type/ave/delta) on step 35000
2 1.09005 6.61995e-07
4 0.945039 0
5 1.00004 4.25046e-06
6 109.47 0.000356489
---------------- Step 35000 ----- CPU = 112.0709 (sec) ----------------
TotEng = -3368.4411 KinEng = 649.6135 Temp = 299.9062
PotEng = -4018.0546 E_bond = 1.1349 E_angle = 3.6812
E_dihed = 0.1828 E_impro = 0.0000 E_vdwl = 787.3432
E_coul = 14701.5667 E_long = -19511.9634 Press = 257.7123
Volume = 10988.2184
SHAKE stats (type/ave/delta) on step 40000
2 1.09001 3.49842e-06
4 0.945004 0
5 1.00001 1.45157e-05
6 109.47 0.000787296
---------------- Step 40000 ----- CPU = 129.0809 (sec) ----------------
TotEng = -3364.5836 KinEng = 658.3412 Temp = 303.9355
PotEng = -4022.9247 E_bond = 0.5020 E_angle = 3.7303
E_dihed = 1.4728 E_impro = 0.0000 E_vdwl = 778.2012
E_coul = 14705.7570 E_long = -19512.5882 Press = 533.1673
Volume = 10677.3422
SHAKE stats (type/ave/delta) on step 45000
2 1.09002 1.30825e-06
4 0.94502 0
5 1.00002 6.40943e-06
6 109.47 0.00058672
---------------- Step 45000 ----- CPU = 145.9834 (sec) ----------------
TotEng = -3340.3859 KinEng = 652.0009 Temp = 301.0084
PotEng = -3992.3869 E_bond = 1.2376 E_angle = 2.8734
E_dihed = 0.1264 E_impro = 0.0000 E_vdwl = 754.6586
E_coul = 14761.1078 E_long = -19512.3907 Press = -73.9869
Volume = 10785.6085
SHAKE stats (type/ave/delta) on step 50000
2 1.09001 8.84108e-07
4 0.945007 0
5 1.00001 6.02348e-06
6 109.47 0.000473291
---------------- Step 50000 ----- CPU = 163.1848 (sec) ----------------
TotEng = -3328.9077 KinEng = 655.4982 Temp = 302.6230
PotEng = -3984.4059 E_bond = 0.9214 E_angle = 5.8033
E_dihed = 0.1574 E_impro = 0.0000 E_vdwl = 819.8576
E_coul = 14702.3622 E_long = -19513.5077 Press = 1438.4696
Volume = 10885.5741
SHAKE stats (type/ave/delta) on step 55000
2 1.08997 2.96419e-06
4 0.944975 0
5 0.999973 5.95482e-06
6 109.47 0.000621854
---------------- Step 55000 ----- CPU = 180.4265 (sec) ----------------
TotEng = -3378.2283 KinEng = 663.0962 Temp = 306.1308
PotEng = -4041.3244 E_bond = 0.4524 E_angle = 0.8487
E_dihed = 0.4312 E_impro = 0.0000 E_vdwl = 753.6032
E_coul = 14715.6582 E_long = -19512.3180 Press = -530.5626
Volume = 10851.4543
SHAKE stats (type/ave/delta) on step 60000
2 1.0899 8.72362e-07
4 0.944911 0
5 0.999907 3.77517e-06
6 109.47 0.000384255
---------------- Step 60000 ----- CPU = 197.6162 (sec) ----------------
TotEng = -3383.4320 KinEng = 652.8343 Temp = 301.3932
PotEng = -4036.2664 E_bond = 0.8477 E_angle = 4.2891
E_dihed = 0.2475 E_impro = 0.0000 E_vdwl = 796.4487
E_coul = 14674.7215 E_long = -19512.8208 Press = 249.3436
Volume = 10968.1202
SHAKE stats (type/ave/delta) on step 65000
2 1.08989 3.59017e-06
4 0.944904 0
5 0.999896 9.65934e-06
6 109.47 0.000982048
---------------- Step 65000 ----- CPU = 215.0092 (sec) ----------------
TotEng = -3371.3817 KinEng = 638.9704 Temp = 294.9927
PotEng = -4010.3521 E_bond = 0.5107 E_angle = 2.9775
E_dihed = 0.4888 E_impro = 0.0000 E_vdwl = 783.6030
E_coul = 14712.0976 E_long = -19510.0297 Press = 176.2623
Volume = 11031.5386
SHAKE stats (type/ave/delta) on step 70000
2 1.08993 6.01376e-07
4 0.944935 0
5 0.999932 3.83762e-06
6 109.47 0.000456032
---------------- Step 70000 ----- CPU = 232.2865 (sec) ----------------
TotEng = -3431.4339 KinEng = 639.5764 Temp = 295.2724
PotEng = -4071.0103 E_bond = 0.4670 E_angle = 4.7290
E_dihed = 0.2452 E_impro = 0.0000 E_vdwl = 776.1376
E_coul = 14660.0248 E_long = -19512.6139 Press = -210.5534
Volume = 10912.7477
SHAKE stats (type/ave/delta) on step 75000
2 1.08989 6.11709e-07
4 0.944901 0
5 0.999896 3.89425e-06
6 109.47 0.000438982
---------------- Step 75000 ----- CPU = 249.1906 (sec) ----------------
TotEng = -3400.8257 KinEng = 635.1926 Temp = 293.2486
PotEng = -4036.0183 E_bond = 0.6852 E_angle = 4.4556
E_dihed = 1.3601 E_impro = 0.0000 E_vdwl = 787.5797
E_coul = 14682.8947 E_long = -19512.9936 Press = 97.7090
Volume = 11096.5196
SHAKE stats (type/ave/delta) on step 80000
2 1.09016 4.7194e-06
4 0.945139 0
5 1.00015 8.41451e-06
6 109.47 0.000796936
---------------- Step 80000 ----- CPU = 266.1977 (sec) ----------------
TotEng = -3353.2894 KinEng = 646.5855 Temp = 298.5083
PotEng = -3999.8748 E_bond = 1.9573 E_angle = 4.2704
E_dihed = 1.2505 E_impro = 0.0000 E_vdwl = 720.1205
E_coul = 14783.4796 E_long = -19510.9531 Press = -932.9852
Volume = 10962.8642
SHAKE stats (type/ave/delta) on step 85000
2 1.08993 6.70224e-07
4 0.944942 0
5 0.999939 5.56685e-06
6 109.47 0.00040591
---------------- Step 85000 ----- CPU = 282.8139 (sec) ----------------
TotEng = -3382.4529 KinEng = 630.1106 Temp = 290.9024
PotEng = -4012.5635 E_bond = 0.1977 E_angle = 3.7242
E_dihed = 0.3789 E_impro = 0.0000 E_vdwl = 724.5138
E_coul = 14768.5916 E_long = -19509.9696 Press = -1443.1402
Volume = 11185.6646
SHAKE stats (type/ave/delta) on step 90000
2 1.09006 2.06574e-06
4 0.945058 0
5 1.00006 6.66194e-06
6 109.47 0.000609314
---------------- Step 90000 ----- CPU = 299.3212 (sec) ----------------
TotEng = -3404.7912 KinEng = 652.9085 Temp = 301.4274
PotEng = -4057.6997 E_bond = 0.0976 E_angle = 3.6948
E_dihed = 0.3424 E_impro = 0.0000 E_vdwl = 797.6886
E_coul = 14652.1613 E_long = -19511.6845 Press = 336.1002
Volume = 10932.8638
SHAKE stats (type/ave/delta) on step 95000
2 1.09001 4.63326e-07
4 0.945007 0
5 1.00001 4.53606e-06
6 109.47 0.000359815
---------------- Step 95000 ----- CPU = 316.0690 (sec) ----------------
TotEng = -3369.7267 KinEng = 628.6288 Temp = 290.2182
PotEng = -3998.3554 E_bond = 0.0167 E_angle = 2.7403
E_dihed = 0.0450 E_impro = 0.0000 E_vdwl = 788.2342
E_coul = 14724.6480 E_long = -19514.0396 Press = 241.0936
Volume = 11052.1964
SHAKE stats (type/ave/delta) on step 100000
2 1.09013 2.57947e-06
4 0.945117 0
5 1.00012 6.34093e-06
6 109.47 0.000508259
---------------- Step 100000 ----- CPU = 332.8984 (sec) ----------------
TotEng = -3373.5686 KinEng = 640.2886 Temp = 295.6012
PotEng = -4013.8572 E_bond = 0.1762 E_angle = 3.2351
E_dihed = 1.9328 E_impro = 0.0000 E_vdwl = 738.1254
E_coul = 14752.5030 E_long = -19509.8298 Press = -819.2435
Volume = 11000.2126
SHAKE stats (type/ave/delta) on step 105000
2 1.08998 5.04982e-07
4 0.944985 0
5 0.999985 4.71999e-06
6 109.47 0.000385072
---------------- Step 105000 ----- CPU = 349.7049 (sec) ----------------
TotEng = -3329.8698 KinEng = 671.5793 Temp = 310.0471
PotEng = -4001.4491 E_bond = 0.2036 E_angle = 1.7652
E_dihed = 1.0761 E_impro = 0.0000 E_vdwl = 741.7362
E_coul = 14764.4901 E_long = -19510.7202 Press = -367.4487
Volume = 10914.2346
SHAKE stats (type/ave/delta) on step 110000
2 1.09022 7.64171e-06
4 0.945194 0
5 1.0002 1.50723e-05
6 109.47 0.00112379
---------------- Step 110000 ----- CPU = 366.6443 (sec) ----------------
TotEng = -3343.6953 KinEng = 684.5343 Temp = 316.0281
PotEng = -4028.2295 E_bond = 0.2815 E_angle = 5.3275
E_dihed = 0.2886 E_impro = 0.0000 E_vdwl = 754.6691
E_coul = 14722.3530 E_long = -19511.1492 Press = -745.4725
Volume = 10941.4517
SHAKE stats (type/ave/delta) on step 115000
2 1.09004 1.68656e-06
4 0.945035 0
5 1.00004 9.69742e-06
6 109.47 0.000552822
---------------- Step 115000 ----- CPU = 383.6664 (sec) ----------------
TotEng = -3284.5221 KinEng = 628.9685 Temp = 290.3751
PotEng = -3913.4906 E_bond = 0.8680 E_angle = 8.0183
E_dihed = 1.2967 E_impro = 0.0000 E_vdwl = 717.9661
E_coul = 14871.1382 E_long = -19512.7779 Press = -871.5790
Volume = 11262.8944
SHAKE stats (type/ave/delta) on step 120000
2 1.09002 2.51126e-07
4 0.945018 0
5 1.00002 3.97181e-06
6 109.47 0.000372215
---------------- Step 120000 ----- CPU = 400.7003 (sec) ----------------
TotEng = -3420.0976 KinEng = 629.6622 Temp = 290.6954
PotEng = -4049.7598 E_bond = 0.7673 E_angle = 4.0931
E_dihed = 1.3341 E_impro = 0.0000 E_vdwl = 793.2688
E_coul = 14661.3432 E_long = -19510.5664 Press = 54.1763
Volume = 10898.1399
SHAKE stats (type/ave/delta) on step 125000
2 1.08992 1.9666e-06
4 0.944933 0
5 0.99993 1.14579e-05
6 109.47 0.00112649
---------------- Step 125000 ----- CPU = 417.5921 (sec) ----------------
TotEng = -3344.8601 KinEng = 664.9613 Temp = 306.9918
PotEng = -4009.8214 E_bond = 0.2687 E_angle = 3.9016
E_dihed = 0.3025 E_impro = 0.0000 E_vdwl = 821.2973
E_coul = 14675.5203 E_long = -19511.1117 Press = 851.1867
Volume = 11032.9837
SHAKE stats (type/ave/delta) on step 130000
2 1.09 4.31605e-07
4 0.944999 0
5 1 4.10334e-06
6 109.47 0.000360378
---------------- Step 130000 ----- CPU = 433.2573 (sec) ----------------
TotEng = -3317.0472 KinEng = 666.8142 Temp = 307.8473
PotEng = -3983.8613 E_bond = 0.5737 E_angle = 2.2814
E_dihed = 1.4423 E_impro = 0.0000 E_vdwl = 785.5579
E_coul = 14737.9620 E_long = -19511.6786 Press = 275.7891
Volume = 11050.2582
SHAKE stats (type/ave/delta) on step 135000
2 1.08993 1.0324e-07
4 0.944938 0
5 0.999936 4.00168e-06
6 109.47 0.000381482
---------------- Step 135000 ----- CPU = 448.8157 (sec) ----------------
TotEng = -3356.9234 KinEng = 639.7787 Temp = 295.3658
PotEng = -3996.7021 E_bond = 0.1589 E_angle = 3.6455
E_dihed = 1.5565 E_impro = 0.0000 E_vdwl = 768.0773
E_coul = 14743.8738 E_long = -19514.0141 Press = 334.2211
Volume = 10812.5171
SHAKE stats (type/ave/delta) on step 140000
2 1.08996 3.54364e-06
4 0.944971 0
5 0.999968 8.45291e-06
6 109.47 0.000834713
---------------- Step 140000 ----- CPU = 464.5419 (sec) ----------------
TotEng = -3417.3886 KinEng = 625.0661 Temp = 288.5735
PotEng = -4042.4547 E_bond = 0.1323 E_angle = 5.9527
E_dihed = 0.1083 E_impro = 0.0000 E_vdwl = 833.3873
E_coul = 14632.6978 E_long = -19514.7331 Press = 638.0896
Volume = 11001.0612
SHAKE stats (type/ave/delta) on step 145000
2 1.08987 2.52369e-06
4 0.944889 0
5 0.999883 7.64735e-06
6 109.47 0.000540758
---------------- Step 145000 ----- CPU = 479.4872 (sec) ----------------
TotEng = -3401.1257 KinEng = 647.8002 Temp = 299.0691
PotEng = -4048.9260 E_bond = 0.0038 E_angle = 3.9682
E_dihed = 0.0784 E_impro = 0.0000 E_vdwl = 839.2913
E_coul = 14619.3126 E_long = -19511.5804 Press = 942.3687
Volume = 10959.3654
SHAKE stats (type/ave/delta) on step 150000
2 1.09006 5.05664e-06
4 0.945052 0
5 1.00006 1.293e-05
6 109.47 0.0010291
---------------- Step 150000 ----- CPU = 494.5589 (sec) ----------------
TotEng = -3355.8660 KinEng = 632.9666 Temp = 292.2209
PotEng = -3988.8325 E_bond = 1.1202 E_angle = 5.4144
E_dihed = 0.5518 E_impro = 0.0000 E_vdwl = 768.2961
E_coul = 14746.7920 E_long = -19511.0070 Press = -213.0377
Volume = 11016.1851
SHAKE stats (type/ave/delta) on step 155000
2 1.08998 7.34001e-07
4 0.944981 0
5 0.999981 4.89451e-06
6 109.47 0.000459302
---------------- Step 155000 ----- CPU = 511.6860 (sec) ----------------
TotEng = -3381.8726 KinEng = 616.5167 Temp = 284.6265
PotEng = -3998.3894 E_bond = 0.8030 E_angle = 4.3553
E_dihed = 0.0863 E_impro = 0.0000 E_vdwl = 767.7159
E_coul = 14739.1812 E_long = -19510.5310 Press = 87.2769
Volume = 10919.4180
SHAKE stats (type/ave/delta) on step 160000
2 1.08994 3.32403e-06
4 0.944948 0
5 0.999945 1.50659e-05
6 109.47 0.00111724
---------------- Step 160000 ----- CPU = 528.2212 (sec) ----------------
TotEng = -3296.9420 KinEng = 696.4698 Temp = 321.5383
PotEng = -3993.4118 E_bond = 0.7596 E_angle = 4.0995
E_dihed = 1.7638 E_impro = 0.0000 E_vdwl = 727.1386
E_coul = 14784.8983 E_long = -19512.0717 Press = -622.7612
Volume = 10918.5435
SHAKE stats (type/ave/delta) on step 165000
2 1.09017 8.56109e-07
4 0.945145 0
5 1.00015 8.97022e-06
6 109.47 0.000828983
---------------- Step 165000 ----- CPU = 545.2619 (sec) ----------------
TotEng = -3353.1062 KinEng = 653.1302 Temp = 301.5298
PotEng = -4006.2364 E_bond = 0.9080 E_angle = 4.2412
E_dihed = 0.8002 E_impro = 0.0000 E_vdwl = 773.2348
E_coul = 14726.0121 E_long = -19511.4327 Press = -221.5327
Volume = 11089.0012
SHAKE stats (type/ave/delta) on step 170000
2 1.09012 7.76656e-08
4 0.9451 0
5 1.00011 3.52511e-06
6 109.47 0.00035189
---------------- Step 170000 ----- CPU = 562.4239 (sec) ----------------
TotEng = -3437.9764 KinEng = 618.9946 Temp = 285.7704
PotEng = -4056.9710 E_bond = 0.2887 E_angle = 3.1143
E_dihed = 1.4985 E_impro = 0.0000 E_vdwl = 717.4619
E_coul = 14731.0049 E_long = -19510.3393 Press = -1613.7841
Volume = 10949.8432
SHAKE stats (type/ave/delta) on step 175000
2 1.09 3.78958e-06
4 0.945002 0
5 1 7.0714e-06
6 109.47 0.000609983
---------------- Step 175000 ----- CPU = 579.2729 (sec) ----------------
TotEng = -3358.8415 KinEng = 664.5103 Temp = 306.7836
PotEng = -4023.3518 E_bond = 1.7314 E_angle = 4.8238
E_dihed = 2.6318 E_impro = 0.0000 E_vdwl = 775.2502
E_coul = 14698.3433 E_long = -19506.1323 Press = -313.4391
Volume = 11078.6247
SHAKE stats (type/ave/delta) on step 180000
2 1.08995 8.72771e-07
4 0.944957 0
5 0.999955 6.65685e-06
6 109.47 0.000439247
---------------- Step 180000 ----- CPU = 596.0401 (sec) ----------------
TotEng = -3333.1916 KinEng = 643.5697 Temp = 297.1160
PotEng = -3976.7613 E_bond = 1.9385 E_angle = 3.0059
E_dihed = 1.0222 E_impro = 0.0000 E_vdwl = 771.5606
E_coul = 14758.8353 E_long = -19513.1237 Press = 55.1479
Volume = 11197.4867
SHAKE stats (type/ave/delta) on step 185000
2 1.08989 2.0052e-06
4 0.944909 0
5 0.999904 7.59828e-06
6 109.47 0.000628969
---------------- Step 185000 ----- CPU = 612.9252 (sec) ----------------
TotEng = -3357.8358 KinEng = 643.1984 Temp = 296.9446
PotEng = -4001.0342 E_bond = 0.0168 E_angle = 3.6566
E_dihed = 0.6860 E_impro = 0.0000 E_vdwl = 806.7641
E_coul = 14698.3534 E_long = -19510.5111 Press = 838.8344
Volume = 10950.1690
SHAKE stats (type/ave/delta) on step 190000
2 1.08991 9.32209e-07
4 0.94492 0
5 0.999916 5.60512e-06
6 109.47 0.000508052
---------------- Step 190000 ----- CPU = 629.6683 (sec) ----------------
TotEng = -3419.1495 KinEng = 612.8269 Temp = 282.9230
PotEng = -4031.9763 E_bond = 0.3588 E_angle = 3.6487
E_dihed = 0.2641 E_impro = 0.0000 E_vdwl = 756.5502
E_coul = 14718.7316 E_long = -19511.5298 Press = -890.2534
Volume = 11103.7764
SHAKE stats (type/ave/delta) on step 195000
2 1.08991 3.07379e-07
4 0.944918 0
5 0.999914 4.13258e-06
6 109.47 0.000400219
---------------- Step 195000 ----- CPU = 646.4967 (sec) ----------------
TotEng = -3335.5009 KinEng = 675.3413 Temp = 311.7840
PotEng = -4010.8422 E_bond = 0.0666 E_angle = 5.9266
E_dihed = 2.0243 E_impro = 0.0000 E_vdwl = 815.0282
E_coul = 14677.9432 E_long = -19511.8312 Press = 1196.1663
Volume = 10726.2703
SHAKE stats (type/ave/delta) on step 200000
2 1.08999 3.3115e-06
4 0.94499 0
5 0.999991 7.32347e-06
6 109.47 0.000647549
---------------- Step 200000 ----- CPU = 663.3624 (sec) ----------------
TotEng = -3300.6847 KinEng = 668.3190 Temp = 308.5420
PotEng = -3969.0037 E_bond = 0.4844 E_angle = 5.5956
E_dihed = 0.7765 E_impro = 0.0000 E_vdwl = 719.7492
E_coul = 14815.9534 E_long = -19511.5628 Press = -596.0286
Volume = 10919.5678
SHAKE stats (type/ave/delta) on step 205000
2 1.09 2.81024e-06
4 0.944997 0
5 1 1.07654e-05
6 109.47 0.00121095
---------------- Step 205000 ----- CPU = 680.3285 (sec) ----------------
TotEng = -3312.0295 KinEng = 643.5258 Temp = 297.0957
PotEng = -3955.5553 E_bond = 0.3085 E_angle = 4.3343
E_dihed = 0.4721 E_impro = 0.0000 E_vdwl = 745.2796
E_coul = 14808.1889 E_long = -19514.1386 Press = -79.6444
Volume = 10916.2105
SHAKE stats (type/ave/delta) on step 210000
2 1.09002 3.13349e-06
4 0.945019 0
5 1.00002 7.03549e-06
6 109.47 0.000638552
---------------- Step 210000 ----- CPU = 697.3880 (sec) ----------------
TotEng = -3346.1631 KinEng = 641.9804 Temp = 296.3823
PotEng = -3988.1435 E_bond = 0.6268 E_angle = 3.9551
E_dihed = 2.6175 E_impro = 0.0000 E_vdwl = 740.1601
E_coul = 14775.0876 E_long = -19510.5907 Press = -309.3427
Volume = 10937.2124
SHAKE stats (type/ave/delta) on step 215000
2 1.08992 3.02027e-07
4 0.944927 0
5 0.999924 4.92211e-06
6 109.47 0.000418437
---------------- Step 215000 ----- CPU = 714.5373 (sec) ----------------
TotEng = -3378.9223 KinEng = 618.6503 Temp = 285.6115
PotEng = -3997.5725 E_bond = 0.3729 E_angle = 5.1600
E_dihed = 0.1258 E_impro = 0.0000 E_vdwl = 800.6910
E_coul = 14706.2526 E_long = -19510.1749 Press = 693.5429
Volume = 11021.7680
SHAKE stats (type/ave/delta) on step 220000
2 1.09003 4.36421e-07
4 0.945024 0
5 1.00003 5.19759e-06
6 109.47 0.000386422
---------------- Step 220000 ----- CPU = 731.8926 (sec) ----------------
TotEng = -3289.7780 KinEng = 686.1284 Temp = 316.7640
PotEng = -3975.9064 E_bond = 0.2292 E_angle = 5.0022
E_dihed = 1.4067 E_impro = 0.0000 E_vdwl = 730.9466
E_coul = 14797.9823 E_long = -19511.4735 Press = -666.4237
Volume = 11160.2184
SHAKE stats (type/ave/delta) on step 225000
2 1.08991 1.71101e-06
4 0.94492 0
5 0.999916 7.25987e-06
6 109.47 0.000558929
---------------- Step 225000 ----- CPU = 748.9705 (sec) ----------------
TotEng = -3376.2788 KinEng = 657.2388 Temp = 303.4266
PotEng = -4033.5177 E_bond = 0.1140 E_angle = 3.0364
E_dihed = 0.1067 E_impro = 0.0000 E_vdwl = 846.6649
E_coul = 14628.7095 E_long = -19512.1491 Press = 924.7643
Volume = 11217.3270
SHAKE stats (type/ave/delta) on step 230000
2 1.08994 2.83312e-07
4 0.944948 0
5 0.999946 4.97586e-06
6 109.47 0.000424647
---------------- Step 230000 ----- CPU = 766.1984 (sec) ----------------
TotEng = -3345.5506 KinEng = 668.9781 Temp = 308.8463
PotEng = -4014.5287 E_bond = 0.1349 E_angle = 2.3630
E_dihed = 0.1876 E_impro = 0.0000 E_vdwl = 731.2273
E_coul = 14762.3999 E_long = -19510.8414 Press = -853.7569
Volume = 10996.8828
SHAKE stats (type/ave/delta) on step 235000
2 1.08994 8.5225e-07
4 0.944952 0
5 0.99995 8.39018e-06
6 109.47 0.00069453
---------------- Step 235000 ----- CPU = 783.3973 (sec) ----------------
TotEng = -3318.5746 KinEng = 673.0842 Temp = 310.7419
PotEng = -3991.6589 E_bond = 1.1039 E_angle = 2.4564
E_dihed = 0.2128 E_impro = 0.0000 E_vdwl = 721.9958
E_coul = 14794.5584 E_long = -19511.9861 Press = -992.2632
Volume = 11104.4920
SHAKE stats (type/ave/delta) on step 240000
2 1.08998 1.90485e-06
4 0.944986 0
5 0.999986 7.70553e-06
6 109.47 0.000763395
---------------- Step 240000 ----- CPU = 800.3143 (sec) ----------------
TotEng = -3340.6692 KinEng = 636.8987 Temp = 294.0362
PotEng = -3977.5680 E_bond = 0.5325 E_angle = 2.7338
E_dihed = 0.2707 E_impro = 0.0000 E_vdwl = 710.6384
E_coul = 14821.9437 E_long = -19513.6871 Press = -1078.6760
Volume = 10935.4366
SHAKE stats (type/ave/delta) on step 245000
2 1.09002 8.28487e-07
4 0.945018 0
5 1.00002 7.43569e-06
6 109.47 0.000672992
---------------- Step 245000 ----- CPU = 817.8267 (sec) ----------------
TotEng = -3359.0188 KinEng = 636.5906 Temp = 293.8940
PotEng = -3995.6094 E_bond = 0.3770 E_angle = 2.4285
E_dihed = 0.9541 E_impro = 0.0000 E_vdwl = 786.0912
E_coul = 14723.0241 E_long = -19508.4843 Press = 146.3068
Volume = 11000.2401
SHAKE stats (type/ave/delta) on step 250000
2 1.09011 7.86841e-07
4 0.945097 0
5 1.0001 5.99079e-06
6 109.47 0.000599695
---------------- Step 250000 ----- CPU = 834.6626 (sec) ----------------
TotEng = -3306.1216 KinEng = 654.4601 Temp = 302.1438
PotEng = -3960.5817 E_bond = 0.0652 E_angle = 2.7902
E_dihed = 0.5687 E_impro = 0.0000 E_vdwl = 774.4579
E_coul = 14771.5395 E_long = -19510.0031 Press = 614.4735
Volume = 11044.7025
SHAKE stats (type/ave/delta) on step 255000
2 1.09 1.98754e-06
4 0.945003 0
5 1 6.59113e-06
6 109.47 0.000661247
---------------- Step 255000 ----- CPU = 850.2363 (sec) ----------------
TotEng = -3323.0012 KinEng = 676.7354 Temp = 312.4276
PotEng = -3999.7367 E_bond = 0.2865 E_angle = 3.0364
E_dihed = 0.9528 E_impro = 0.0000 E_vdwl = 751.4255
E_coul = 14755.4340 E_long = -19510.8719 Press = -428.1260
Volume = 10900.7920
SHAKE stats (type/ave/delta) on step 260000
2 1.09001 1.85913e-06
4 0.945007 0
5 1.00001 6.45621e-06
6 109.47 0.000713545
---------------- Step 260000 ----- CPU = 866.0390 (sec) ----------------
TotEng = -3351.2206 KinEng = 640.0097 Temp = 295.4724
PotEng = -3991.2302 E_bond = 0.4156 E_angle = 5.3551
E_dihed = 0.3383 E_impro = 0.0000 E_vdwl = 812.2610
E_coul = 14703.3165 E_long = -19512.9167 Press = 1073.5822
Volume = 10889.1580
SHAKE stats (type/ave/delta) on step 265000
2 1.09002 2.9274e-06
4 0.945018 0
5 1.00002 8.46104e-06
6 109.47 0.000685486
---------------- Step 265000 ----- CPU = 881.6759 (sec) ----------------
TotEng = -3348.9054 KinEng = 657.0725 Temp = 303.3498
PotEng = -4005.9779 E_bond = 1.0278 E_angle = 4.0307
E_dihed = 0.6831 E_impro = 0.0000 E_vdwl = 783.0839
E_coul = 14714.4843 E_long = -19509.2877 Press = 600.5071
Volume = 10918.2729
SHAKE stats (type/ave/delta) on step 270000
2 1.08999 5.70551e-07
4 0.94499 0
5 0.999991 4.13334e-06
6 109.47 0.000370824
---------------- Step 270000 ----- CPU = 897.0224 (sec) ----------------
TotEng = -3323.0789 KinEng = 646.3566 Temp = 298.4026
PotEng = -3969.4355 E_bond = 0.2554 E_angle = 5.8283
E_dihed = 0.6522 E_impro = 0.0000 E_vdwl = 748.7898
E_coul = 14786.0243 E_long = -19510.9854 Press = -195.9490
Volume = 11046.7120
SHAKE stats (type/ave/delta) on step 275000
2 1.09007 5.2832e-07
4 0.945063 0
5 1.00007 4.83014e-06
6 109.47 0.000376957
---------------- Step 275000 ----- CPU = 912.7092 (sec) ----------------
TotEng = -3312.0526 KinEng = 658.1700 Temp = 303.8565
PotEng = -3970.2226 E_bond = 0.2551 E_angle = 3.5246
E_dihed = 0.8077 E_impro = 0.0000 E_vdwl = 785.6046
E_coul = 14750.8115 E_long = -19511.2261 Press = 671.2462
Volume = 11078.5899
SHAKE stats (type/ave/delta) on step 280000
2 1.09006 3.10544e-06
4 0.945055 0
5 1.00006 1.08457e-05
6 109.47 0.000868875
---------------- Step 280000 ----- CPU = 929.4502 (sec) ----------------
TotEng = -3398.2937 KinEng = 609.1173 Temp = 281.2104
PotEng = -4007.4110 E_bond = 0.3429 E_angle = 2.3868
E_dihed = 0.2113 E_impro = 0.0000 E_vdwl = 820.6517
E_coul = 14678.6638 E_long = -19509.6675 Press = 930.0138
Volume = 10974.0804
SHAKE stats (type/ave/delta) on step 285000
2 1.08987 2.6457e-06
4 0.944883 0
5 0.999878 8.03661e-06
6 109.47 0.000695007
---------------- Step 285000 ----- CPU = 946.3440 (sec) ----------------
TotEng = -3384.3120 KinEng = 651.3564 Temp = 300.7109
PotEng = -4035.6684 E_bond = 0.1865 E_angle = 1.6615
E_dihed = 0.5115 E_impro = 0.0000 E_vdwl = 736.9026
E_coul = 14736.4632 E_long = -19511.3937 Press = -1034.5370
Volume = 11022.3972
SHAKE stats (type/ave/delta) on step 290000
2 1.09015 1.14126e-06
4 0.945127 0
5 1.00014 6.82178e-06
6 109.47 0.000698171
---------------- Step 290000 ----- CPU = 962.8132 (sec) ----------------
TotEng = -3332.2955 KinEng = 620.4546 Temp = 286.4445
PotEng = -3952.7500 E_bond = 0.5937 E_angle = 4.1426
E_dihed = 1.7007 E_impro = 0.0000 E_vdwl = 696.1062
E_coul = 14855.9956 E_long = -19511.2887 Press = -1236.5855
Volume = 11062.2758
SHAKE stats (type/ave/delta) on step 295000
2 1.08997 3.67619e-06
4 0.944973 0
5 0.99997 1.04995e-05
6 109.47 0.000965328
---------------- Step 295000 ----- CPU = 979.6948 (sec) ----------------
TotEng = -3256.7481 KinEng = 661.4652 Temp = 305.3778
PotEng = -3918.2132 E_bond = 1.0636 E_angle = 2.4867
E_dihed = 1.1270 E_impro = 0.0000 E_vdwl = 730.3392
E_coul = 14859.2909 E_long = -19512.5207 Press = -70.1528
Volume = 11065.2333
SHAKE stats (type/ave/delta) on step 300000
2 1.08998 8.09089e-07
4 0.944979 0
5 0.99998 5.70657e-06
6 109.47 0.000685174
---------------- Step 300000 ----- CPU = 996.3067 (sec) ----------------
TotEng = -3387.7020 KinEng = 635.4179 Temp = 293.3526
PotEng = -4023.1199 E_bond = 0.2331 E_angle = 4.2294
E_dihed = 0.3515 E_impro = 0.0000 E_vdwl = 800.0369
E_coul = 14682.5561 E_long = -19510.5269 Press = 532.8735
Volume = 10912.2964
SHAKE stats (type/ave/delta) on step 305000
2 1.08994 1.50039e-06
4 0.944944 0
5 0.999942 4.6946e-06
6 109.47 0.000437557
---------------- Step 305000 ----- CPU = 1013.0146 (sec) ----------------
TotEng = -3325.7310 KinEng = 637.2271 Temp = 294.1878
PotEng = -3962.9582 E_bond = 0.0255 E_angle = 4.2143
E_dihed = 1.0860 E_impro = 0.0000 E_vdwl = 768.5151
E_coul = 14772.2463 E_long = -19509.0454 Press = 274.0375
Volume = 11012.2435
SHAKE stats (type/ave/delta) on step 310000
2 1.09 9.51727e-07
4 0.944998 0
5 1 6.53716e-06
6 109.47 0.000653634
---------------- Step 310000 ----- CPU = 1029.5112 (sec) ----------------
TotEng = -3316.8573 KinEng = 659.4991 Temp = 304.4701
PotEng = -3976.3564 E_bond = 0.7672 E_angle = 2.9512
E_dihed = 0.0267 E_impro = 0.0000 E_vdwl = 736.2826
E_coul = 14796.3645 E_long = -19512.7487 Press = -242.1177
Volume = 10785.0379
SHAKE stats (type/ave/delta) on step 315000
2 1.08996 3.65023e-06
4 0.944968 0
5 0.999967 1.06647e-05
6 109.47 0.000911396
---------------- Step 315000 ----- CPU = 1045.5465 (sec) ----------------
TotEng = -3405.1390 KinEng = 635.0359 Temp = 293.1762
PotEng = -4040.1749 E_bond = 0.1821 E_angle = 3.0462
E_dihed = 0.1545 E_impro = 0.0000 E_vdwl = 807.1509
E_coul = 14660.8761 E_long = -19511.5847 Press = 668.9048
Volume = 10867.8484
SHAKE stats (type/ave/delta) on step 320000
2 1.09006 6.72442e-07
4 0.945055 0
5 1.00006 4.45972e-06
6 109.47 0.000437223
---------------- Step 320000 ----- CPU = 1061.7528 (sec) ----------------
TotEng = -3397.1039 KinEng = 623.8499 Temp = 288.0120
PotEng = -4020.9538 E_bond = 0.4950 E_angle = 4.3228
E_dihed = 0.2769 E_impro = 0.0000 E_vdwl = 750.7171
E_coul = 14734.2640 E_long = -19511.0298 Press = -559.7701
Volume = 10985.0244
SHAKE stats (type/ave/delta) on step 325000
2 1.08992 2.70292e-06
4 0.944934 0
5 0.999931 1.52959e-05
6 109.47 0.00125836
---------------- Step 325000 ----- CPU = 1078.6698 (sec) ----------------
TotEng = -3308.5200 KinEng = 655.0608 Temp = 302.4211
PotEng = -3963.5808 E_bond = 0.9290 E_angle = 3.3162
E_dihed = 0.7250 E_impro = 0.0000 E_vdwl = 793.1479
E_coul = 14750.3455 E_long = -19512.0443 Press = 682.1301
Volume = 10992.3907
SHAKE stats (type/ave/delta) on step 330000
2 1.09003 5.08815e-06
4 0.945035 0
5 1.00003 9.80196e-06
6 109.47 0.000961528
---------------- Step 330000 ----- CPU = 1095.7075 (sec) ----------------
TotEng = -3337.6762 KinEng = 686.9246 Temp = 317.1316
PotEng = -4024.6008 E_bond = 0.7107 E_angle = 4.4856
E_dihed = 0.8150 E_impro = 0.0000 E_vdwl = 777.4744
E_coul = 14703.6730 E_long = -19511.7594 Press = 65.4497
Volume = 10951.1988
SHAKE stats (type/ave/delta) on step 335000
2 1.09002 4.75927e-07
4 0.945022 0
5 1.00002 6.28748e-06
6 109.47 0.000406518
---------------- Step 335000 ----- CPU = 1113.2925 (sec) ----------------
TotEng = -3349.0671 KinEng = 658.4231 Temp = 303.9734
PotEng = -4007.4902 E_bond = 0.2111 E_angle = 3.0474
E_dihed = 0.8635 E_impro = 0.0000 E_vdwl = 762.6000
E_coul = 14736.4077 E_long = -19510.6199 Press = -170.9823
Volume = 11015.7734
SHAKE stats (type/ave/delta) on step 340000
2 1.09006 1.54529e-06
4 0.945053 0
5 1.00006 6.35565e-06
6 109.47 0.000585033
---------------- Step 340000 ----- CPU = 1130.4057 (sec) ----------------
TotEng = -3320.9854 KinEng = 664.7650 Temp = 306.9012
PotEng = -3985.7504 E_bond = 1.2952 E_angle = 3.0863
E_dihed = 0.6531 E_impro = 0.0000 E_vdwl = 751.6328
E_coul = 14770.7251 E_long = -19513.1428 Press = -150.7061
Volume = 10888.6457
SHAKE stats (type/ave/delta) on step 345000
2 1.08998 1.25595e-06
4 0.944978 0
5 0.999978 1.26829e-05
6 109.47 0.00101169
---------------- Step 345000 ----- CPU = 1147.3204 (sec) ----------------
TotEng = -3369.0750 KinEng = 645.8961 Temp = 298.1900
PotEng = -4014.9712 E_bond = 0.1772 E_angle = 4.0017
E_dihed = 0.0749 E_impro = 0.0000 E_vdwl = 807.9206
E_coul = 14683.1185 E_long = -19510.2641 Press = 898.8896
Volume = 10796.4514
SHAKE stats (type/ave/delta) on step 350000
2 1.09002 1.25205e-06
4 0.945017 0
5 1.00002 7.44259e-06
6 109.47 0.00082914
---------------- Step 350000 ----- CPU = 1164.0879 (sec) ----------------
TotEng = -3361.0942 KinEng = 647.0996 Temp = 298.7457
PotEng = -4008.1938 E_bond = 0.1787 E_angle = 2.3733
E_dihed = 0.2034 E_impro = 0.0000 E_vdwl = 742.3224
E_coul = 14760.2329 E_long = -19513.5045 Press = -567.6537
Volume = 11028.2807
SHAKE stats (type/ave/delta) on step 355000
2 1.09 1.80629e-07
4 0.945 0
5 1 4.26634e-06
6 109.47 0.000376597
---------------- Step 355000 ----- CPU = 1181.1096 (sec) ----------------
TotEng = -3326.4099 KinEng = 627.3566 Temp = 289.6309
PotEng = -3953.7666 E_bond = 0.4424 E_angle = 2.5909
E_dihed = 0.2023 E_impro = 0.0000 E_vdwl = 717.9700
E_coul = 14837.8167 E_long = -19512.7888 Press = -426.5091
Volume = 10852.4519
SHAKE stats (type/ave/delta) on step 360000
2 1.08985 2.82138e-07
4 0.944872 0
5 0.999865 4.91514e-06
6 109.47 0.000366172
---------------- Step 360000 ----- CPU = 1197.6848 (sec) ----------------
TotEng = -3285.9281 KinEng = 676.0248 Temp = 312.0995
PotEng = -3961.9529 E_bond = 0.0323 E_angle = 4.3240
E_dihed = 0.3361 E_impro = 0.0000 E_vdwl = 734.3053
E_coul = 14809.5291 E_long = -19510.4797 Press = -584.8555
Volume = 11246.5807
SHAKE stats (type/ave/delta) on step 365000
2 1.08993 5.53595e-07
4 0.94494 0
5 0.999936 4.43332e-06
6 109.47 0.000426196
---------------- Step 365000 ----- CPU = 1214.7114 (sec) ----------------
TotEng = -3322.3216 KinEng = 634.5359 Temp = 292.9454
PotEng = -3956.8575 E_bond = 0.6183 E_angle = 1.8394
E_dihed = 0.0590 E_impro = 0.0000 E_vdwl = 766.0514
E_coul = 14784.9985 E_long = -19510.4240 Press = 213.2169
Volume = 11129.3278
SHAKE stats (type/ave/delta) on step 370000
2 1.09001 1.86559e-08
4 0.945009 0
5 1.00001 3.63256e-06
6 109.47 0.000379764
---------------- Step 370000 ----- CPU = 1231.8970 (sec) ----------------
TotEng = -3417.2311 KinEng = 623.6989 Temp = 287.9423
PotEng = -4040.9300 E_bond = 0.9286 E_angle = 3.5169
E_dihed = 1.0799 E_impro = 0.0000 E_vdwl = 748.8815
E_coul = 14716.3405 E_long = -19511.6775 Press = -1140.3436
Volume = 11163.7208
SHAKE stats (type/ave/delta) on step 375000
2 1.09012 5.37509e-06
4 0.945099 0
5 1.00011 1.5414e-05
6 109.47 0.00142692
---------------- Step 375000 ----- CPU = 1249.0244 (sec) ----------------
TotEng = -3411.8905 KinEng = 631.8413 Temp = 291.7014
PotEng = -4043.7318 E_bond = 1.4021 E_angle = 2.6515
E_dihed = 0.6806 E_impro = 0.0000 E_vdwl = 765.9086
E_coul = 14693.6104 E_long = -19507.9849 Press = -238.9573
Volume = 10935.1682
SHAKE stats (type/ave/delta) on step 380000
2 1.09001 1.98723e-06
4 0.945012 0
5 1.00001 5.77043e-06
6 109.47 0.000567456
---------------- Step 380000 ----- CPU = 1265.0488 (sec) ----------------
TotEng = -3364.0226 KinEng = 631.3965 Temp = 291.4960
PotEng = -3995.4190 E_bond = 0.1004 E_angle = 4.7678
E_dihed = 0.1979 E_impro = 0.0000 E_vdwl = 757.8548
E_coul = 14754.2878 E_long = -19512.6276 Press = -452.6607
Volume = 11014.6187
SHAKE stats (type/ave/delta) on step 385000
2 1.09006 5.6377e-07
4 0.945053 0
5 1.00006 4.21102e-06
6 109.47 0.000455656
---------------- Step 385000 ----- CPU = 1281.0245 (sec) ----------------
TotEng = -3426.5187 KinEng = 628.0758 Temp = 289.9629
PotEng = -4054.5944 E_bond = 0.2897 E_angle = 5.7805
E_dihed = 0.9449 E_impro = 0.0000 E_vdwl = 805.7324
E_coul = 14645.0303 E_long = -19512.3723 Press = 479.5937
Volume = 10816.3090
SHAKE stats (type/ave/delta) on step 390000
2 1.09018 1.62122e-06
4 0.945156 0
5 1.00017 8.02257e-06
6 109.47 0.00063293
---------------- Step 390000 ----- CPU = 1296.9506 (sec) ----------------
TotEng = -3384.2044 KinEng = 650.0462 Temp = 300.1060
PotEng = -4034.2506 E_bond = 0.7418 E_angle = 2.2910
E_dihed = 0.3735 E_impro = 0.0000 E_vdwl = 809.7158
E_coul = 14663.7319 E_long = -19511.1046 Press = 952.9703
Volume = 10733.9477
SHAKE stats (type/ave/delta) on step 395000
2 1.08998 1.24892e-06
4 0.944987 0
5 0.999987 8.4808e-06
6 109.47 0.000924938
---------------- Step 395000 ----- CPU = 1312.9010 (sec) ----------------
TotEng = -3346.6339 KinEng = 651.5578 Temp = 300.8038
PotEng = -3998.1916 E_bond = 0.0875 E_angle = 6.1687
E_dihed = 0.2102 E_impro = 0.0000 E_vdwl = 747.7042
E_coul = 14762.3674 E_long = -19514.7297 Press = -100.2313
Volume = 10783.0021
SHAKE stats (type/ave/delta) on step 400000
2 1.08999 1.78232e-06
4 0.944986 0
5 0.99999 9.31467e-06
6 109.47 0.000717249
---------------- Step 400000 ----- CPU = 1329.5125 (sec) ----------------
TotEng = -3355.9189 KinEng = 622.1995 Temp = 287.2501
PotEng = -3978.1184 E_bond = 0.2493 E_angle = 5.5637
E_dihed = 0.1857 E_impro = 0.0000 E_vdwl = 808.1452
E_coul = 14718.1421 E_long = -19510.4042 Press = 814.3963
Volume = 11007.4781
SHAKE stats (type/ave/delta) on step 405000
2 1.08995 7.86173e-07
4 0.944956 0
5 0.999953 6.1362e-06
6 109.47 0.000798528
---------------- Step 405000 ----- CPU = 1346.9029 (sec) ----------------
TotEng = -3303.9439 KinEng = 633.6242 Temp = 292.5245
PotEng = -3937.5682 E_bond = 0.1657 E_angle = 6.2385
E_dihed = 0.6648 E_impro = 0.0000 E_vdwl = 742.2244
E_coul = 14821.1811 E_long = -19508.0427 Press = -36.9630
Volume = 10921.8533
SHAKE stats (type/ave/delta) on step 410000
2 1.09 2.94514e-06
4 0.945003 0
5 1 1.1498e-05
6 109.47 0.000884869
---------------- Step 410000 ----- CPU = 1364.6592 (sec) ----------------
TotEng = -3305.8197 KinEng = 676.9038 Temp = 312.5053
PotEng = -3982.7235 E_bond = 1.2522 E_angle = 1.8813
E_dihed = 0.9128 E_impro = 0.0000 E_vdwl = 754.1091
E_coul = 14773.8707 E_long = -19514.7496 Press = -432.6304
Volume = 11100.0668
SHAKE stats (type/ave/delta) on step 415000
2 1.08999 2.70297e-07
4 0.944988 0
5 0.999989 5.57754e-06
6 109.47 0.000420682
---------------- Step 415000 ----- CPU = 1381.5084 (sec) ----------------
TotEng = -3346.5421 KinEng = 646.6656 Temp = 298.5453
PotEng = -3993.2077 E_bond = 1.2806 E_angle = 4.1547
E_dihed = 0.5660 E_impro = 0.0000 E_vdwl = 743.4027
E_coul = 14769.2074 E_long = -19511.8191 Press = -318.9025
Volume = 10974.4323
SHAKE stats (type/ave/delta) on step 420000
2 1.08988 3.02825e-06
4 0.944897 0
5 0.999892 1.09295e-05
6 109.47 0.000688064
---------------- Step 420000 ----- CPU = 1398.2366 (sec) ----------------
TotEng = -3380.8079 KinEng = 644.6699 Temp = 297.6239
PotEng = -4025.4778 E_bond = 1.0626 E_angle = 1.6351
E_dihed = 2.0892 E_impro = 0.0000 E_vdwl = 747.3464
E_coul = 14733.6928 E_long = -19511.3038 Press = -689.0774
Volume = 10848.4871
SHAKE stats (type/ave/delta) on step 425000
2 1.08992 9.23941e-07
4 0.944933 0
5 0.99993 3.60045e-06
6 109.47 0.000401773
---------------- Step 425000 ----- CPU = 1415.0939 (sec) ----------------
TotEng = -3356.9339 KinEng = 646.3137 Temp = 298.3828
PotEng = -4003.2476 E_bond = 0.6580 E_angle = 4.0783
E_dihed = 0.6506 E_impro = 0.0000 E_vdwl = 795.9981
E_coul = 14707.9943 E_long = -19512.6269 Press = 575.6167
Volume = 10954.0083
SHAKE stats (type/ave/delta) on step 430000
2 1.08992 9.86634e-07
4 0.944929 0
5 0.999926 6.69255e-06
6 109.47 0.000753852
---------------- Step 430000 ----- CPU = 1432.1677 (sec) ----------------
TotEng = -3349.2030 KinEng = 642.4892 Temp = 296.6172
PotEng = -3991.6922 E_bond = 1.0538 E_angle = 4.3189
E_dihed = 0.5209 E_impro = 0.0000 E_vdwl = 787.5534
E_coul = 14727.3691 E_long = -19512.5083 Press = 295.1233
Volume = 11087.1366
SHAKE stats (type/ave/delta) on step 435000
2 1.09005 9.22498e-07
4 0.945048 0
5 1.00005 3.98188e-06
6 109.47 0.000378671
---------------- Step 435000 ----- CPU = 1449.1121 (sec) ----------------
TotEng = -3387.5863 KinEng = 637.9814 Temp = 294.5360
PotEng = -4025.5677 E_bond = 0.2168 E_angle = 8.1476
E_dihed = 0.2343 E_impro = 0.0000 E_vdwl = 796.8648
E_coul = 14679.7372 E_long = -19510.7684 Press = 144.7863
Volume = 11016.3614
SHAKE stats (type/ave/delta) on step 440000
2 1.09007 1.92035e-06
4 0.94506 0
5 1.00006 5.73912e-06
6 109.47 0.000541836
---------------- Step 440000 ----- CPU = 1466.1482 (sec) ----------------
TotEng = -3325.8165 KinEng = 618.7033 Temp = 285.6360
PotEng = -3944.5198 E_bond = 0.5013 E_angle = 6.4253
E_dihed = 0.2615 E_impro = 0.0000 E_vdwl = 688.3450
E_coul = 14869.7079 E_long = -19509.7608 Press = -1197.6688
Volume = 10974.6134
SHAKE stats (type/ave/delta) on step 445000
2 1.08999 6.86282e-07
4 0.944991 0
5 0.999991 4.84326e-06
6 109.47 0.000397279
---------------- Step 445000 ----- CPU = 1483.2151 (sec) ----------------
TotEng = -3367.5206 KinEng = 646.8274 Temp = 298.6200
PotEng = -4014.3480 E_bond = 0.0104 E_angle = 3.9921
E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 778.9642
E_coul = 14716.2300 E_long = -19513.8321 Press = -113.8053
Volume = 11032.1531
SHAKE stats (type/ave/delta) on step 450000
2 1.09007 5.84743e-07
4 0.945057 0
5 1.00006 5.12926e-06
6 109.47 0.00041451
---------------- Step 450000 ----- CPU = 1499.8680 (sec) ----------------
TotEng = -3308.7047 KinEng = 638.5332 Temp = 294.7908
PotEng = -3947.2379 E_bond = 0.8912 E_angle = 5.3794
E_dihed = 0.3813 E_impro = 0.0000 E_vdwl = 683.7733
E_coul = 14870.0349 E_long = -19507.6980 Press = -1481.5343
Volume = 11302.2190
SHAKE stats (type/ave/delta) on step 455000
2 1.09008 4.99408e-07
4 0.945072 0
5 1.00008 4.52796e-06
6 109.47 0.000388855
---------------- Step 455000 ----- CPU = 1516.4611 (sec) ----------------
TotEng = -3414.7051 KinEng = 609.0947 Temp = 281.2000
PotEng = -4023.7998 E_bond = 0.9681 E_angle = 3.2717
E_dihed = 0.3912 E_impro = 0.0000 E_vdwl = 809.3503
E_coul = 14673.4449 E_long = -19511.2261 Press = 746.3732
Volume = 10730.8503
SHAKE stats (type/ave/delta) on step 460000
2 1.08992 2.80942e-06
4 0.944927 0
5 0.999923 5.28377e-06
6 109.47 0.000544064
---------------- Step 460000 ----- CPU = 1533.3254 (sec) ----------------
TotEng = -3345.4609 KinEng = 656.3927 Temp = 303.0360
PotEng = -4001.8536 E_bond = 0.8212 E_angle = 3.8019
E_dihed = 0.8941 E_impro = 0.0000 E_vdwl = 790.8988
E_coul = 14713.9520 E_long = -19512.2216 Press = 861.7174
Volume = 10847.1326
SHAKE stats (type/ave/delta) on step 465000
2 1.08999 1.05813e-06
4 0.944993 0
5 0.999993 6.25213e-06
6 109.47 0.000608488
---------------- Step 465000 ----- CPU = 1550.0561 (sec) ----------------
TotEng = -3328.2686 KinEng = 640.1496 Temp = 295.5371
PotEng = -3968.4182 E_bond = 0.4782 E_angle = 3.3460
E_dihed = 0.2589 E_impro = 0.0000 E_vdwl = 707.7878
E_coul = 14831.7890 E_long = -19512.0782 Press = -1018.2552
Volume = 11050.3223
SHAKE stats (type/ave/delta) on step 470000
2 1.09003 1.48534e-07
4 0.945028 0
5 1.00003 4.23722e-06
6 109.47 0.00036118
---------------- Step 470000 ----- CPU = 1566.8551 (sec) ----------------
TotEng = -3296.1367 KinEng = 673.6011 Temp = 310.9806
PotEng = -3969.7378 E_bond = 1.0053 E_angle = 2.8537
E_dihed = 0.4296 E_impro = 0.0000 E_vdwl = 756.9904
E_coul = 14781.7229 E_long = -19512.7396 Press = -161.8494
Volume = 11108.6487
SHAKE stats (type/ave/delta) on step 475000
2 1.09012 1.55229e-06
4 0.945106 0
5 1.00011 6.98612e-06
6 109.47 0.000497148
---------------- Step 475000 ----- CPU = 1583.2218 (sec) ----------------
TotEng = -3336.9927 KinEng = 627.8224 Temp = 289.8460
PotEng = -3964.8152 E_bond = 1.6183 E_angle = 2.3121
E_dihed = 0.6167 E_impro = 0.0000 E_vdwl = 747.2181
E_coul = 14798.1395 E_long = -19514.7198 Press = -136.2480
Volume = 10983.3310
SHAKE stats (type/ave/delta) on step 480000
2 1.08991 5.88478e-06
4 0.944918 0
5 0.999914 8.38446e-06
6 109.47 0.00121694
---------------- Step 480000 ----- CPU = 1599.5517 (sec) ----------------
TotEng = -3351.2976 KinEng = 661.6899 Temp = 305.4815
PotEng = -4012.9875 E_bond = 0.3624 E_angle = 1.8930
E_dihed = 0.4770 E_impro = 0.0000 E_vdwl = 833.5632
E_coul = 14664.3355 E_long = -19513.6185 Press = 1616.1777
Volume = 10704.6601
SHAKE stats (type/ave/delta) on step 485000
2 1.08987 7.05395e-06
4 0.944885 0
5 0.999879 6.28554e-06
6 109.47 0.000553934
---------------- Step 485000 ----- CPU = 1615.9816 (sec) ----------------
TotEng = -3349.9888 KinEng = 646.9462 Temp = 298.6748
PotEng = -3996.9349 E_bond = 0.1110 E_angle = 2.9480
E_dihed = 0.5660 E_impro = 0.0000 E_vdwl = 763.7989
E_coul = 14750.2604 E_long = -19514.6192 Press = 157.0911
Volume = 10899.4396
SHAKE stats (type/ave/delta) on step 490000
2 1.09002 2.62939e-06
4 0.945019 0
5 1.00002 1.36769e-05
6 109.47 0.00110471
---------------- Step 490000 ----- CPU = 1632.4308 (sec) ----------------
TotEng = -3399.9260 KinEng = 634.8831 Temp = 293.1057
PotEng = -4034.8091 E_bond = 1.9484 E_angle = 5.0128
E_dihed = 1.3551 E_impro = 0.0000 E_vdwl = 834.4540
E_coul = 14634.7553 E_long = -19512.3348 Press = 1109.4295
Volume = 10922.1603
SHAKE stats (type/ave/delta) on step 495000
2 1.09014 2.30345e-06
4 0.945119 0
5 1.00013 5.64334e-06
6 109.47 0.000577606
---------------- Step 495000 ----- CPU = 1648.9187 (sec) ----------------
TotEng = -3350.0335 KinEng = 623.8490 Temp = 288.0116
PotEng = -3973.8825 E_bond = 0.2721 E_angle = 6.5728
E_dihed = 0.8448 E_impro = 0.0000 E_vdwl = 750.0767
E_coul = 14777.9160 E_long = -19509.5649 Press = -228.6498
Volume = 11020.7252
SHAKE stats (type/ave/delta) on step 500000
2 1.09014 1.72575e-06
4 0.945126 0
5 1.00013 6.12432e-06
6 109.47 0.000534046
---------------- Step 500000 ----- CPU = 1665.5599 (sec) ----------------
TotEng = -3379.8614 KinEng = 642.4468 Temp = 296.5976
PotEng = -4022.3082 E_bond = 0.2926 E_angle = 3.0088
E_dihed = 0.8012 E_impro = 0.0000 E_vdwl = 792.5366
E_coul = 14693.8792 E_long = -19512.8267 Press = 76.2930
Volume = 10971.7476
SHAKE stats (type/ave/delta) on step 505000
2 1.08995 1.44989e-06
4 0.94496 0
5 0.999958 5.10979e-06
6 109.47 0.000627294
---------------- Step 505000 ----- CPU = 1680.7533 (sec) ----------------
TotEng = -3387.3807 KinEng = 620.8979 Temp = 286.6492
PotEng = -4008.2786 E_bond = 0.3281 E_angle = 3.6003
E_dihed = 0.1356 E_impro = 0.0000 E_vdwl = 794.3050
E_coul = 14704.1304 E_long = -19510.7779 Press = 120.8377
Volume = 11016.8761
SHAKE stats (type/ave/delta) on step 510000
2 1.09008 7.04274e-06
4 0.945065 0
5 1.00007 7.29948e-06
6 109.47 0.000620622
---------------- Step 510000 ----- CPU = 1696.0428 (sec) ----------------
TotEng = -3465.7752 KinEng = 650.5841 Temp = 300.3543
PotEng = -4116.3593 E_bond = 0.7850 E_angle = 3.5966
E_dihed = 0.3326 E_impro = 0.0000 E_vdwl = 816.6881
E_coul = 14575.7190 E_long = -19513.4806 Press = -152.8554
Volume = 11016.4046
SHAKE stats (type/ave/delta) on step 515000
2 1.08984 2.14495e-06
4 0.94486 0
5 0.999854 6.97235e-06
6 109.47 0.000655629
---------------- Step 515000 ----- CPU = 1711.8448 (sec) ----------------
TotEng = -3390.1742 KinEng = 631.0507 Temp = 291.3364
PotEng = -4021.2248 E_bond = 0.7114 E_angle = 6.0247
E_dihed = 0.2509 E_impro = 0.0000 E_vdwl = 790.3832
E_coul = 14695.3747 E_long = -19513.9698 Press = 401.8575
Volume = 10775.1615
SHAKE stats (type/ave/delta) on step 520000
2 1.08996 7.65966e-07
4 0.944964 0
5 0.999962 3.87196e-06
6 109.47 0.000382465
---------------- Step 520000 ----- CPU = 1727.1745 (sec) ----------------
TotEng = -3295.4511 KinEng = 648.3426 Temp = 299.3195
PotEng = -3943.7936 E_bond = 0.5606 E_angle = 4.3234
E_dihed = 0.3534 E_impro = 0.0000 E_vdwl = 700.7675
E_coul = 14861.4205 E_long = -19511.2189 Press = -974.9133
Volume = 11153.4514
SHAKE stats (type/ave/delta) on step 525000
2 1.08996 8.8107e-06
4 0.944967 0
5 0.999968 1.10566e-05
6 109.47 0.00107087
---------------- Step 525000 ----- CPU = 1742.5617 (sec) ----------------
TotEng = -3309.0919 KinEng = 645.2583 Temp = 297.8956
PotEng = -3954.3502 E_bond = 0.2439 E_angle = 7.1710
E_dihed = 1.3014 E_impro = 0.0000 E_vdwl = 777.9490
E_coul = 14767.4205 E_long = -19508.4360 Press = 980.7227
Volume = 10860.4086
SHAKE stats (type/ave/delta) on step 530000
2 1.09001 9.42784e-07
4 0.945012 0
5 1.00001 3.86236e-06
6 109.47 0.000364723
---------------- Step 530000 ----- CPU = 1759.4526 (sec) ----------------
TotEng = -3352.2777 KinEng = 648.3296 Temp = 299.3135
PotEng = -4000.6072 E_bond = 1.3671 E_angle = 4.2170
E_dihed = 1.5189 E_impro = 0.0000 E_vdwl = 781.2956
E_coul = 14722.9995 E_long = -19512.0053 Press = 345.4581
Volume = 10859.6920
SHAKE stats (type/ave/delta) on step 535000
2 1.09002 2.82223e-07
4 0.945013 0
5 1.00001 3.97869e-06
6 109.47 0.000386516
---------------- Step 535000 ----- CPU = 1776.0258 (sec) ----------------
TotEng = -3398.1619 KinEng = 649.1152 Temp = 299.6762
PotEng = -4047.2772 E_bond = 0.7826 E_angle = 3.6564
E_dihed = 0.6755 E_impro = 0.0000 E_vdwl = 811.7550
E_coul = 14648.7207 E_long = -19512.8674 Press = 326.7612
Volume = 11184.5862
SHAKE stats (type/ave/delta) on step 540000
2 1.08991 1.15242e-06
4 0.944922 0
5 0.999917 5.98759e-06
6 109.47 0.000499452
---------------- Step 540000 ----- CPU = 1792.7181 (sec) ----------------
TotEng = -3360.6194 KinEng = 630.9125 Temp = 291.2726
PotEng = -3991.5320 E_bond = 1.8303 E_angle = 2.6492
E_dihed = 0.4112 E_impro = 0.0000 E_vdwl = 805.5291
E_coul = 14707.0897 E_long = -19509.0414 Press = 748.8061
Volume = 10944.3089
SHAKE stats (type/ave/delta) on step 545000
2 1.09006 1.86512e-06
4 0.945051 0
5 1.00006 4.85584e-06
6 109.47 0.00074338
---------------- Step 545000 ----- CPU = 1809.4550 (sec) ----------------
TotEng = -3336.2359 KinEng = 626.9543 Temp = 289.4452
PotEng = -3963.1902 E_bond = 0.6323 E_angle = 2.9862
E_dihed = 0.3125 E_impro = 0.0000 E_vdwl = 750.7621
E_coul = 14794.5179 E_long = -19512.4012 Press = -47.5376
Volume = 11013.2068
SHAKE stats (type/ave/delta) on step 550000
2 1.08994 2.18159e-06
4 0.944949 0
5 0.999947 6.26787e-06
6 109.47 0.000681568
---------------- Step 550000 ----- CPU = 1826.2853 (sec) ----------------
TotEng = -3322.2810 KinEng = 631.5810 Temp = 291.5812
PotEng = -3953.8620 E_bond = 0.0753 E_angle = 4.9893
E_dihed = 0.3731 E_impro = 0.0000 E_vdwl = 786.7230
E_coul = 14763.7673 E_long = -19509.7899 Press = 11.2220
Volume = 11294.6714
SHAKE stats (type/ave/delta) on step 555000
2 1.09002 1.38027e-07
4 0.945015 1.66533e-15
5 1.00002 3.85442e-06
6 109.47 0.000347532
---------------- Step 555000 ----- CPU = 1842.8743 (sec) ----------------
TotEng = -3298.2016 KinEng = 679.4392 Temp = 313.6758
PotEng = -3977.6408 E_bond = 0.7280 E_angle = 2.8456
E_dihed = 0.6956 E_impro = 0.0000 E_vdwl = 723.8394
E_coul = 14804.0404 E_long = -19509.7898 Press = -154.0221
Volume = 10632.4726
SHAKE stats (type/ave/delta) on step 560000
2 1.09006 8.63682e-08
4 0.945054 0
5 1.00006 3.72221e-06
6 109.47 0.000382442
---------------- Step 560000 ----- CPU = 1859.6713 (sec) ----------------
TotEng = -3388.8058 KinEng = 596.8976 Temp = 275.5690
PotEng = -3985.7035 E_bond = 0.2378 E_angle = 3.3068
E_dihed = 0.6182 E_impro = 0.0000 E_vdwl = 703.6019
E_coul = 14816.6649 E_long = -19510.1331 Press = -1120.3412
Volume = 10905.1748
SHAKE stats (type/ave/delta) on step 565000
2 1.09007 9.01196e-07
4 0.945057 0
5 1.00006 5.6266e-06
6 109.47 0.000442345
---------------- Step 565000 ----- CPU = 1876.5708 (sec) ----------------
TotEng = -3293.1093 KinEng = 655.1954 Temp = 302.4832
PotEng = -3948.3048 E_bond = 0.3335 E_angle = 5.0447
E_dihed = 0.5775 E_impro = 0.0000 E_vdwl = 712.5188
E_coul = 14845.5543 E_long = -19512.3335 Press = -1184.1331
Volume = 11301.1493
SHAKE stats (type/ave/delta) on step 570000
2 1.09 1.60328e-06
4 0.944999 0
5 0.999999 8.6465e-06
6 109.47 0.000854162
---------------- Step 570000 ----- CPU = 1893.3041 (sec) ----------------
TotEng = -3289.4864 KinEng = 682.0314 Temp = 314.8726
PotEng = -3971.5177 E_bond = 0.5907 E_angle = 2.9297
E_dihed = 0.4350 E_impro = 0.0000 E_vdwl = 755.1681
E_coul = 14781.2548 E_long = -19511.8962 Press = 51.3913
Volume = 11040.4377
SHAKE stats (type/ave/delta) on step 575000
2 1.09009 1.67772e-06
4 0.945082 0
5 1.00009 4.23413e-06
6 109.47 0.000507334
---------------- Step 575000 ----- CPU = 1910.2941 (sec) ----------------
TotEng = -3390.8658 KinEng = 642.8947 Temp = 296.8044
PotEng = -4033.7605 E_bond = 1.2138 E_angle = 5.8848
E_dihed = 1.2302 E_impro = 0.0000 E_vdwl = 799.0931
E_coul = 14669.1485 E_long = -19510.3309 Press = 757.0579
Volume = 10739.2278
SHAKE stats (type/ave/delta) on step 580000
2 1.09 1.15274e-06
4 0.945002 0
5 1 4.91842e-06
6 109.47 0.000440754
---------------- Step 580000 ----- CPU = 1927.4132 (sec) ----------------
TotEng = -3405.1464 KinEng = 636.1459 Temp = 293.6887
PotEng = -4041.2923 E_bond = 0.5369 E_angle = 4.9860
E_dihed = 0.6461 E_impro = 0.0000 E_vdwl = 730.4405
E_coul = 14731.0256 E_long = -19508.9275 Press = -1425.2107
Volume = 11149.4207
SHAKE stats (type/ave/delta) on step 585000
2 1.09002 5.89092e-07
4 0.945018 0
5 1.00002 4.02459e-06
6 109.47 0.000404058
---------------- Step 585000 ----- CPU = 1944.1119 (sec) ----------------
TotEng = -3389.3734 KinEng = 606.3754 Temp = 279.9446
PotEng = -3995.7488 E_bond = 0.2748 E_angle = 3.0965
E_dihed = 1.5121 E_impro = 0.0000 E_vdwl = 786.6295
E_coul = 14724.9535 E_long = -19512.2153 Press = 206.7507
Volume = 11127.8278
SHAKE stats (type/ave/delta) on step 590000
2 1.09012 1.16495e-06
4 0.945106 0
5 1.00011 7.42468e-06
6 109.47 0.00059536
---------------- Step 590000 ----- CPU = 1960.5548 (sec) ----------------
TotEng = -3308.5757 KinEng = 648.1827 Temp = 299.2457
PotEng = -3956.7585 E_bond = 1.1371 E_angle = 5.2972
E_dihed = 0.5491 E_impro = 0.0000 E_vdwl = 757.8299
E_coul = 14790.4269 E_long = -19511.9987 Press = 72.5632
Volume = 10906.5269
SHAKE stats (type/ave/delta) on step 595000
2 1.08999 1.34276e-06
4 0.944994 0
5 0.999992 6.84692e-06
6 109.47 0.00070671
---------------- Step 595000 ----- CPU = 1976.7317 (sec) ----------------
TotEng = -3318.2997 KinEng = 642.6943 Temp = 296.7119
PotEng = -3960.9940 E_bond = 0.7637 E_angle = 4.6222
E_dihed = 0.7457 E_impro = 0.0000 E_vdwl = 756.2850
E_coul = 14790.3605 E_long = -19513.7711 Press = -229.2713
Volume = 11022.9089
SHAKE stats (type/ave/delta) on step 600000
2 1.09001 5.4051e-07
4 0.945013 0
5 1.00001 4.84105e-06
6 109.47 0.000457057
---------------- Step 600000 ----- CPU = 1993.5461 (sec) ----------------
TotEng = -3381.8875 KinEng = 640.2967 Temp = 295.6050
PotEng = -4022.1842 E_bond = 0.4901 E_angle = 4.8234
E_dihed = 2.4721 E_impro = 0.0000 E_vdwl = 747.0620
E_coul = 14733.1857 E_long = -19510.2175 Press = -804.8711
Volume = 10994.4991
SHAKE stats (type/ave/delta) on step 605000
2 1.08986 3.38982e-06
4 0.944874 0
5 0.999869 1.33411e-05
6 109.47 0.00131959
---------------- Step 605000 ----- CPU = 2010.3074 (sec) ----------------
TotEng = -3372.7448 KinEng = 645.1659 Temp = 297.8529
PotEng = -4017.9107 E_bond = 0.1815 E_angle = 4.7835
E_dihed = 0.1086 E_impro = 0.0000 E_vdwl = 720.0435
E_coul = 14769.3520 E_long = -19512.3797 Press = -1125.4227
Volume = 10975.7907
SHAKE stats (type/ave/delta) on step 610000
2 1.08991 4.3544e-07
4 0.944922 0
5 0.999919 3.80426e-06
6 109.47 0.000365861
---------------- Step 610000 ----- CPU = 2026.5838 (sec) ----------------
TotEng = -3390.2963 KinEng = 657.4091 Temp = 303.5052
PotEng = -4047.7055 E_bond = 1.0040 E_angle = 4.9449
E_dihed = 0.3407 E_impro = 0.0000 E_vdwl = 770.6283
E_coul = 14687.4417 E_long = -19512.0650 Press = -802.9389
Volume = 11062.5388
SHAKE stats (type/ave/delta) on step 615000
2 1.09006 1.00385e-06
4 0.945055 0
5 1.00006 5.11953e-06
6 109.47 0.000533167
---------------- Step 615000 ----- CPU = 2043.2249 (sec) ----------------
TotEng = -3331.3736 KinEng = 661.1101 Temp = 305.2139
PotEng = -3992.4837 E_bond = 0.1516 E_angle = 7.6810
E_dihed = 0.7704 E_impro = 0.0000 E_vdwl = 723.8838
E_coul = 14789.1305 E_long = -19514.1010 Press = -1013.0399
Volume = 10998.0283
SHAKE stats (type/ave/delta) on step 620000
2 1.09004 8.02663e-07
4 0.945033 0
5 1.00004 4.96564e-06
6 109.47 0.00046422
---------------- Step 620000 ----- CPU = 2059.3897 (sec) ----------------
TotEng = -3359.2318 KinEng = 630.9976 Temp = 291.3119
PotEng = -3990.2294 E_bond = 0.7151 E_angle = 3.0356
E_dihed = 0.2656 E_impro = 0.0000 E_vdwl = 769.1653
E_coul = 14748.8092 E_long = -19512.2202 Press = 215.9206
Volume = 10866.0196
SHAKE stats (type/ave/delta) on step 625000
2 1.09002 4.94435e-07
4 0.945021 0
5 1.00002 4.63035e-06
6 109.47 0.000465526
---------------- Step 625000 ----- CPU = 2075.3916 (sec) ----------------
TotEng = -3317.4193 KinEng = 670.7380 Temp = 309.6588
PotEng = -3988.1573 E_bond = 0.8711 E_angle = 4.0669
E_dihed = 0.7475 E_impro = 0.0000 E_vdwl = 752.9287
E_coul = 14763.7218 E_long = -19510.4934 Press = 173.8376
Volume = 10898.3183
SHAKE stats (type/ave/delta) on step 630000
2 1.08998 5.88532e-07
4 0.944979 0
5 0.999979 4.42574e-06
6 109.47 0.000375057
---------------- Step 630000 ----- CPU = 2090.6342 (sec) ----------------
TotEng = -3331.8623 KinEng = 632.2787 Temp = 291.9033
PotEng = -3964.1411 E_bond = 0.5095 E_angle = 3.2354
E_dihed = 0.9793 E_impro = 0.0000 E_vdwl = 722.7219
E_coul = 14817.6266 E_long = -19509.2137 Press = -743.3779
Volume = 11034.5514
SHAKE stats (type/ave/delta) on step 635000
2 1.09007 1.50891e-06
4 0.945062 0
5 1.00007 7.35374e-06
6 109.47 0.000639975
---------------- Step 635000 ----- CPU = 2105.8794 (sec) ----------------
TotEng = -3316.0062 KinEng = 658.6350 Temp = 304.0712
PotEng = -3974.6412 E_bond = 0.0639 E_angle = 4.4499
E_dihed = 0.0711 E_impro = 0.0000 E_vdwl = 737.3087
E_coul = 14793.1050 E_long = -19509.6399 Press = -287.1022
Volume = 10873.4225
SHAKE stats (type/ave/delta) on step 640000
2 1.09014 1.05858e-06
4 0.945122 0
5 1.00013 4.55709e-06
6 109.47 0.000403816
---------------- Step 640000 ----- CPU = 2120.9685 (sec) ----------------
TotEng = -3279.7177 KinEng = 657.0528 Temp = 303.3407
PotEng = -3936.7705 E_bond = 0.2133 E_angle = 4.3351
E_dihed = 1.0277 E_impro = 0.0000 E_vdwl = 719.5524
E_coul = 14850.4088 E_long = -19512.3079 Press = -640.5654
Volume = 11023.2367
SHAKE stats (type/ave/delta) on step 645000
2 1.08993 1.26886e-06
4 0.94494 0
5 0.99994 7.19256e-06
6 109.47 0.000609348
---------------- Step 645000 ----- CPU = 2136.6084 (sec) ----------------
TotEng = -3302.7110 KinEng = 682.8570 Temp = 315.2537
PotEng = -3985.5679 E_bond = 0.0372 E_angle = 3.7804
E_dihed = 0.1804 E_impro = 0.0000 E_vdwl = 735.7855
E_coul = 14783.2915 E_long = -19508.6430 Press = -395.2596
Volume = 10917.7972
SHAKE stats (type/ave/delta) on step 650000
2 1.08993 4.47463e-06
4 0.944939 0
5 0.999935 8.46541e-06
6 109.47 0.00126777
---------------- Step 650000 ----- CPU = 2151.8576 (sec) ----------------
TotEng = -3391.2406 KinEng = 655.9161 Temp = 302.8159
PotEng = -4047.1567 E_bond = 0.7349 E_angle = 3.5503
E_dihed = 1.4355 E_impro = 0.0000 E_vdwl = 820.4389
E_coul = 14639.0967 E_long = -19512.4130 Press = 936.1543
Volume = 10833.9707
SHAKE stats (type/ave/delta) on step 655000
2 1.08983 1.31745e-06
4 0.944851 0
5 0.999843 5.00301e-06
6 109.47 0.000401618
---------------- Step 655000 ----- CPU = 2168.3456 (sec) ----------------
TotEng = -3296.9343 KinEng = 692.4131 Temp = 319.6655
PotEng = -3989.3474 E_bond = 0.6215 E_angle = 7.0148
E_dihed = 0.9912 E_impro = 0.0000 E_vdwl = 734.5424
E_coul = 14779.8423 E_long = -19512.3596 Press = -503.4820
Volume = 10834.4589
SHAKE stats (type/ave/delta) on step 660000
2 1.09 1.57144e-06
4 0.945002 0
5 1 1.01156e-05
6 109.47 0.000608034
---------------- Step 660000 ----- CPU = 2185.0189 (sec) ----------------
TotEng = -3368.0153 KinEng = 654.8490 Temp = 302.3233
PotEng = -4022.8643 E_bond = 0.0440 E_angle = 5.3146
E_dihed = 0.2416 E_impro = 0.0000 E_vdwl = 833.8730
E_coul = 14648.3455 E_long = -19510.6829 Press = 607.4825
Volume = 11229.7422
SHAKE stats (type/ave/delta) on step 665000
2 1.08993 7.57358e-07
4 0.944943 0
5 0.999941 3.76452e-06
6 109.47 0.000372715
---------------- Step 665000 ----- CPU = 2202.0030 (sec) ----------------
TotEng = -3373.5224 KinEng = 642.4949 Temp = 296.6198
PotEng = -4016.0173 E_bond = 0.1890 E_angle = 4.0993
E_dihed = 0.9266 E_impro = 0.0000 E_vdwl = 772.2226
E_coul = 14718.1981 E_long = -19511.6529 Press = -337.9830
Volume = 11097.7491
SHAKE stats (type/ave/delta) on step 670000
2 1.0899 2.64071e-06
4 0.944914 0
5 0.999909 6.2131e-06
6 109.47 0.000627937
---------------- Step 670000 ----- CPU = 2219.0427 (sec) ----------------
TotEng = -3319.0970 KinEng = 635.7548 Temp = 293.5081
PotEng = -3954.8518 E_bond = 0.1762 E_angle = 5.1062
E_dihed = 0.1371 E_impro = 0.0000 E_vdwl = 739.7343
E_coul = 14813.8992 E_long = -19513.9048 Press = -430.7662
Volume = 11007.3521
SHAKE stats (type/ave/delta) on step 675000
2 1.09003 2.31699e-07
4 0.945023 0
5 1.00003 3.9079e-06
6 109.47 0.000361694
---------------- Step 675000 ----- CPU = 2236.9299 (sec) ----------------
TotEng = -3368.0673 KinEng = 649.9940 Temp = 300.0819
PotEng = -4018.0613 E_bond = 1.3253 E_angle = 3.2472
E_dihed = 0.2604 E_impro = 0.0000 E_vdwl = 769.8140
E_coul = 14717.8217 E_long = -19510.5297 Press = -250.2360
Volume = 10867.3897
SHAKE stats (type/ave/delta) on step 680000
2 1.09 6.52624e-07
4 0.945001 0
5 1 3.73153e-06
6 109.47 0.000338212
---------------- Step 680000 ----- CPU = 2253.8031 (sec) ----------------
TotEng = -3337.1203 KinEng = 645.6969 Temp = 298.0981
PotEng = -3982.8172 E_bond = 0.0021 E_angle = 4.7730
E_dihed = 0.3170 E_impro = 0.0000 E_vdwl = 793.0648
E_coul = 14728.1759 E_long = -19509.1500 Press = 714.8781
Volume = 10889.8077
SHAKE stats (type/ave/delta) on step 685000
2 1.08992 3.9449e-08
4 0.944928 0
5 0.999925 3.51801e-06
6 109.47 0.000347556
---------------- Step 685000 ----- CPU = 2271.2355 (sec) ----------------
TotEng = -3340.5763 KinEng = 646.7275 Temp = 298.5738
PotEng = -3987.3037 E_bond = 0.3741 E_angle = 1.9598
E_dihed = 0.0250 E_impro = 0.0000 E_vdwl = 763.9155
E_coul = 14759.2495 E_long = -19512.8277 Press = 85.1101
Volume = 10862.0226
SHAKE stats (type/ave/delta) on step 690000
2 1.08997 1.41546e-06
4 0.944976 0
5 0.999977 1.07463e-05
6 109.47 0.000909326
---------------- Step 690000 ----- CPU = 2288.6185 (sec) ----------------
TotEng = -3328.2494 KinEng = 664.4115 Temp = 306.7380
PotEng = -3992.6609 E_bond = 1.7411 E_angle = 2.6232
E_dihed = 1.6178 E_impro = 0.0000 E_vdwl = 721.2357
E_coul = 14793.4986 E_long = -19513.3773 Press = -821.6515
Volume = 10974.5990
SHAKE stats (type/ave/delta) on step 695000
2 1.09 9.41634e-07
4 0.944999 0
5 1 5.1528e-06
6 109.47 0.000515286
---------------- Step 695000 ----- CPU = 2306.1931 (sec) ----------------
TotEng = -3332.7387 KinEng = 642.3934 Temp = 296.5729
PotEng = -3975.1321 E_bond = 0.0881 E_angle = 3.5054
E_dihed = 1.5244 E_impro = 0.0000 E_vdwl = 718.9446
E_coul = 14813.4511 E_long = -19512.6457 Press = -709.6340
Volume = 11011.3306
SHAKE stats (type/ave/delta) on step 700000
2 1.09001 1.6043e-06
4 0.945008 0
5 1.00001 1.47202e-05
6 109.47 0.00187717
---------------- Step 700000 ----- CPU = 2322.8632 (sec) ----------------
TotEng = -3299.4698 KinEng = 646.2787 Temp = 298.3666
PotEng = -3945.7485 E_bond = 0.5926 E_angle = 2.1513
E_dihed = 0.1965 E_impro = 0.0000 E_vdwl = 729.9609
E_coul = 14833.7119 E_long = -19512.3617 Press = -447.2285
Volume = 11092.6070
SHAKE stats (type/ave/delta) on step 705000
2 1.09007 1.15759e-07
4 0.94506 0
5 1.00006 4.68331e-06
6 109.47 0.000395489
---------------- Step 705000 ----- CPU = 2340.6294 (sec) ----------------
TotEng = -3370.4289 KinEng = 656.0439 Temp = 302.8750
PotEng = -4026.4728 E_bond = 0.7659 E_angle = 3.8427
E_dihed = 0.7904 E_impro = 0.0000 E_vdwl = 793.8834
E_coul = 14686.1890 E_long = -19511.9440 Press = 137.5538
Volume = 10865.9034
SHAKE stats (type/ave/delta) on step 710000
2 1.09005 9.08465e-07
4 0.945047 0
5 1.00005 4.5704e-06
6 109.47 0.000396592
---------------- Step 710000 ----- CPU = 2357.8269 (sec) ----------------
TotEng = -3364.0465 KinEng = 593.1120 Temp = 273.8213
PotEng = -3957.1586 E_bond = 0.3551 E_angle = 2.5764
E_dihed = 0.3287 E_impro = 0.0000 E_vdwl = 790.9759
E_coul = 14761.9445 E_long = -19513.3392 Press = 264.0083
Volume = 11203.0317
SHAKE stats (type/ave/delta) on step 715000
2 1.08998 6.78621e-07
4 0.944978 0
5 0.999978 3.94602e-06
6 109.47 0.000414975
---------------- Step 715000 ----- CPU = 2374.8279 (sec) ----------------
TotEng = -3400.8998 KinEng = 624.4058 Temp = 288.2686
PotEng = -4025.3056 E_bond = 0.5658 E_angle = 3.6743
E_dihed = 1.0385 E_impro = 0.0000 E_vdwl = 764.8902
E_coul = 14717.4841 E_long = -19512.9584 Press = -428.3133
Volume = 10907.3571
SHAKE stats (type/ave/delta) on step 720000
2 1.09001 1.51298e-06
4 0.945009 0
5 1.00001 7.22233e-06
6 109.47 0.000727019
---------------- Step 720000 ----- CPU = 2392.0025 (sec) ----------------
TotEng = -3384.5747 KinEng = 646.4758 Temp = 298.4577
PotEng = -4031.0504 E_bond = 0.1498 E_angle = 5.0492
E_dihed = 1.3531 E_impro = 0.0000 E_vdwl = 810.5526
E_coul = 14664.3841 E_long = -19512.5393 Press = 913.4755
Volume = 10729.0265
SHAKE stats (type/ave/delta) on step 725000
2 1.09004 1.63793e-07
4 0.945033 0
5 1.00004 3.92376e-06
6 109.47 0.000382857
---------------- Step 725000 ----- CPU = 2409.6520 (sec) ----------------
TotEng = -3397.8623 KinEng = 659.0294 Temp = 304.2533
PotEng = -4056.8917 E_bond = 0.1036 E_angle = 2.6418
E_dihed = 0.3056 E_impro = 0.0000 E_vdwl = 856.2588
E_coul = 14596.7363 E_long = -19512.9379 Press = 1250.8007
Volume = 10933.7686
SHAKE stats (type/ave/delta) on step 730000
2 1.09 6.87713e-08
4 0.944996 0
5 0.999996 3.37523e-06
6 109.47 0.000359369
---------------- Step 730000 ----- CPU = 2426.6846 (sec) ----------------
TotEng = -3268.8540 KinEng = 674.3295 Temp = 311.3169
PotEng = -3943.1835 E_bond = 0.1443 E_angle = 3.2241
E_dihed = 1.7509 E_impro = 0.0000 E_vdwl = 690.9829
E_coul = 14873.0196 E_long = -19512.3053 Press = -962.8847
Volume = 11128.5301
SHAKE stats (type/ave/delta) on step 735000
2 1.09005 8.12586e-07
4 0.945048 0
5 1.00005 5.98904e-06
6 109.47 0.000677708
---------------- Step 735000 ----- CPU = 2443.5596 (sec) ----------------
TotEng = -3301.4787 KinEng = 659.7152 Temp = 304.5699
PotEng = -3961.1939 E_bond = 0.8136 E_angle = 2.9836
E_dihed = 0.6262 E_impro = 0.0000 E_vdwl = 774.3274
E_coul = 14768.8976 E_long = -19508.8423 Press = 238.5646
Volume = 11039.3417
SHAKE stats (type/ave/delta) on step 740000
2 1.08995 1.1374e-06
4 0.944959 0
5 0.999957 7.40453e-06
6 109.47 0.000594286
---------------- Step 740000 ----- CPU = 2460.5493 (sec) ----------------
TotEng = -3303.5379 KinEng = 641.0251 Temp = 295.9412
PotEng = -3944.5630 E_bond = 0.6875 E_angle = 4.9340
E_dihed = 0.5018 E_impro = 0.0000 E_vdwl = 736.5085
E_coul = 14824.4866 E_long = -19511.6815 Press = -746.2599
Volume = 11369.9111
SHAKE stats (type/ave/delta) on step 745000
2 1.08995 1.73178e-06
4 0.944954 0
5 0.999951 5.87327e-06
6 109.47 0.000580155
---------------- Step 745000 ----- CPU = 2477.8029 (sec) ----------------
TotEng = -3380.9943 KinEng = 648.6434 Temp = 299.4584
PotEng = -4029.6376 E_bond = 0.5946 E_angle = 5.8289
E_dihed = 0.8826 E_impro = 0.0000 E_vdwl = 792.8024
E_coul = 14684.1589 E_long = -19513.9050 Press = 222.3009
Volume = 10817.7974
SHAKE stats (type/ave/delta) on step 750000
2 1.09001 1.35671e-06
4 0.945014 0
5 1.00001 8.03904e-06
6 109.47 0.000933044
---------------- Step 750000 ----- CPU = 2495.0790 (sec) ----------------
TotEng = -3316.5166 KinEng = 675.7358 Temp = 311.9661
PotEng = -3992.2525 E_bond = 0.9607 E_angle = 2.4583
E_dihed = 0.5990 E_impro = 0.0000 E_vdwl = 749.7112
E_coul = 14766.8939 E_long = -19512.8755 Press = -466.6989
Volume = 11034.6913
SHAKE stats (type/ave/delta) on step 755000
2 1.09003 3.07666e-06
4 0.945026 0
5 1.00003 5.21931e-06
6 109.47 0.000465758
---------------- Step 755000 ----- CPU = 2510.8416 (sec) ----------------
TotEng = -3337.5102 KinEng = 690.7891 Temp = 318.9157
PotEng = -4028.2993 E_bond = 0.4094 E_angle = 2.5615
E_dihed = 0.2281 E_impro = 0.0000 E_vdwl = 828.7340
E_coul = 14650.6008 E_long = -19510.8330 Press = 484.8669
Volume = 11295.0763
SHAKE stats (type/ave/delta) on step 760000
2 1.09003 1.48053e-06
4 0.945022 0
5 1.00002 1.0816e-05
6 109.47 0.000752112
---------------- Step 760000 ----- CPU = 2526.4686 (sec) ----------------
TotEng = -3427.8264 KinEng = 609.8720 Temp = 281.5588
PotEng = -4037.6984 E_bond = 0.4534 E_angle = 2.5869
E_dihed = 0.0999 E_impro = 0.0000 E_vdwl = 738.8067
E_coul = 14733.5477 E_long = -19513.1930 Press = -749.8233
Volume = 10996.5660
SHAKE stats (type/ave/delta) on step 765000
2 1.0901 1.05674e-06
4 0.94509 0
5 1.0001 7.41385e-06
6 109.47 0.000573533
---------------- Step 765000 ----- CPU = 2541.8821 (sec) ----------------
TotEng = -3399.3032 KinEng = 625.3625 Temp = 288.7103
PotEng = -4024.6657 E_bond = 0.1579 E_angle = 3.4720
E_dihed = 1.1388 E_impro = 0.0000 E_vdwl = 761.6370
E_coul = 14719.7538 E_long = -19510.8253 Press = -577.3093
Volume = 11189.7670
SHAKE stats (type/ave/delta) on step 770000
2 1.08998 9.65989e-07
4 0.944979 0
5 0.999978 5.46148e-06
6 109.47 0.000520313
---------------- Step 770000 ----- CPU = 2557.2804 (sec) ----------------
TotEng = -3303.0997 KinEng = 686.8938 Temp = 317.1174
PotEng = -3989.9935 E_bond = 0.3176 E_angle = 6.0181
E_dihed = 0.6440 E_impro = 0.0000 E_vdwl = 718.0080
E_coul = 14797.8705 E_long = -19512.8518 Press = -592.1673
Volume = 10786.0831
SHAKE stats (type/ave/delta) on step 775000
2 1.08989 4.81468e-07
4 0.944905 0
5 0.999901 3.99088e-06
6 109.47 0.000378314
---------------- Step 775000 ----- CPU = 2572.9456 (sec) ----------------
TotEng = -3446.1204 KinEng = 627.2982 Temp = 289.6040
PotEng = -4073.4187 E_bond = 0.0798 E_angle = 2.6781
E_dihed = 0.8494 E_impro = 0.0000 E_vdwl = 788.5196
E_coul = 14648.8185 E_long = -19514.3640 Press = 105.0855
Volume = 10794.6966
SHAKE stats (type/ave/delta) on step 780000
2 1.09005 5.50779e-07
4 0.945043 0
5 1.00005 5.61473e-06
6 109.47 0.000549909
---------------- Step 780000 ----- CPU = 2589.6696 (sec) ----------------
TotEng = -3329.4885 KinEng = 657.3955 Temp = 303.4990
PotEng = -3986.8840 E_bond = 0.1514 E_angle = 6.2145
E_dihed = 0.1097 E_impro = 0.0000 E_vdwl = 793.2367
E_coul = 14726.5894 E_long = -19513.1858 Press = 231.4813
Volume = 11193.7836
SHAKE stats (type/ave/delta) on step 785000
2 1.08988 1.26505e-06
4 0.944899 0
5 0.999894 4.59534e-06
6 109.47 0.00044268
---------------- Step 785000 ----- CPU = 2606.5578 (sec) ----------------
TotEng = -3298.7965 KinEng = 658.2442 Temp = 303.8908
PotEng = -3957.0407 E_bond = 0.0164 E_angle = 3.1728
E_dihed = 0.6118 E_impro = 0.0000 E_vdwl = 777.9277
E_coul = 14772.1874 E_long = -19510.9569 Press = 689.9447
Volume = 10967.6021
SHAKE stats (type/ave/delta) on step 790000
2 1.08999 3.31294e-07
4 0.944995 0
5 0.999995 4.17145e-06
6 109.47 0.000410847
---------------- Step 790000 ----- CPU = 2624.7412 (sec) ----------------
TotEng = -3364.7510 KinEng = 644.9928 Temp = 297.7730
PotEng = -4009.7438 E_bond = 0.9704 E_angle = 3.4794
E_dihed = 0.7273 E_impro = 0.0000 E_vdwl = 753.8344
E_coul = 14740.5586 E_long = -19509.3138 Press = -347.6725
Volume = 10854.6081
SHAKE stats (type/ave/delta) on step 795000
2 1.08993 3.01532e-07
4 0.944941 0
5 0.999939 5.72528e-06
6 109.47 0.000471864
---------------- Step 795000 ----- CPU = 2641.6397 (sec) ----------------
TotEng = -3330.1584 KinEng = 651.5829 Temp = 300.8154
PotEng = -3981.7412 E_bond = 0.3352 E_angle = 1.3391
E_dihed = 0.2466 E_impro = 0.0000 E_vdwl = 736.2932
E_coul = 14790.3160 E_long = -19510.2713 Press = -552.5015
Volume = 11094.5246
SHAKE stats (type/ave/delta) on step 800000
2 1.09014 1.28871e-06
4 0.945121 0
5 1.00013 5.46071e-06
6 109.47 0.000456658
---------------- Step 800000 ----- CPU = 2658.7208 (sec) ----------------
TotEng = -3343.4011 KinEng = 647.5960 Temp = 298.9748
PotEng = -3990.9972 E_bond = 0.2231 E_angle = 1.8418
E_dihed = 1.3925 E_impro = 0.0000 E_vdwl = 761.6570
E_coul = 14752.5780 E_long = -19508.6896 Press = 194.6748
Volume = 10658.7625
SHAKE stats (type/ave/delta) on step 805000
2 1.08996 8.32091e-08
4 0.944965 0
5 0.999964 4.26077e-06
6 109.47 0.000356195
---------------- Step 805000 ----- CPU = 2675.8990 (sec) ----------------
TotEng = -3301.7761 KinEng = 653.3069 Temp = 301.6114
PotEng = -3955.0830 E_bond = 1.0403 E_angle = 4.0260
E_dihed = 0.4826 E_impro = 0.0000 E_vdwl = 739.2142
E_coul = 14810.3421 E_long = -19510.1883 Press = -338.6480
Volume = 11081.3224
SHAKE stats (type/ave/delta) on step 810000
2 1.08992 7.9878e-07
4 0.944929 0
5 0.999925 5.73848e-06
6 109.47 0.000558535
---------------- Step 810000 ----- CPU = 2692.9435 (sec) ----------------
TotEng = -3325.1998 KinEng = 660.6689 Temp = 305.0102
PotEng = -3985.8687 E_bond = 0.2097 E_angle = 3.9176
E_dihed = 0.7014 E_impro = 0.0000 E_vdwl = 738.8092
E_coul = 14783.4794 E_long = -19512.9859 Press = -123.0521
Volume = 10888.6677
SHAKE stats (type/ave/delta) on step 815000
2 1.09004 1.14559e-06
4 0.945034 0
5 1.00004 6.16133e-06
6 109.47 0.000537153
---------------- Step 815000 ----- CPU = 2710.0615 (sec) ----------------
TotEng = -3308.0094 KinEng = 654.8734 Temp = 302.3346
PotEng = -3962.8827 E_bond = 0.9274 E_angle = 3.5432
E_dihed = 1.1982 E_impro = 0.0000 E_vdwl = 757.4790
E_coul = 14784.2952 E_long = -19510.3258 Press = 15.3616
Volume = 11313.9846
SHAKE stats (type/ave/delta) on step 820000
2 1.09 9.6519e-07
4 0.945003 0
5 1 9.39541e-06
6 109.47 0.000804458
---------------- Step 820000 ----- CPU = 2727.0870 (sec) ----------------
TotEng = -3381.4558 KinEng = 631.8358 Temp = 291.6988
PotEng = -4013.2916 E_bond = 0.5561 E_angle = 2.9797
E_dihed = 0.3120 E_impro = 0.0000 E_vdwl = 750.1410
E_coul = 14746.5346 E_long = -19513.8150 Press = -731.1339
Volume = 11112.6620
SHAKE stats (type/ave/delta) on step 825000
2 1.08997 1.33259e-06
4 0.944974 0
5 0.999974 8.13997e-06
6 109.47 0.000635567
---------------- Step 825000 ----- CPU = 2743.6752 (sec) ----------------
TotEng = -3321.3911 KinEng = 637.8557 Temp = 294.4780
PotEng = -3959.2468 E_bond = 1.5724 E_angle = 4.7031
E_dihed = 1.8032 E_impro = 0.0000 E_vdwl = 786.5010
E_coul = 14754.9369 E_long = -19508.7634 Press = 465.6949
Volume = 10984.1727
SHAKE stats (type/ave/delta) on step 830000
2 1.09004 8.25151e-07
4 0.945038 0
5 1.00004 5.08278e-06
6 109.47 0.000568101
---------------- Step 830000 ----- CPU = 2760.3540 (sec) ----------------
TotEng = -3381.8018 KinEng = 636.2063 Temp = 293.7166
PotEng = -4018.0081 E_bond = 0.2614 E_angle = 2.8888
E_dihed = 1.4160 E_impro = 0.0000 E_vdwl = 803.3265
E_coul = 14686.6869 E_long = -19512.5876 Press = 280.2756
Volume = 11077.8449
SHAKE stats (type/ave/delta) on step 835000
2 1.09009 6.72695e-07
4 0.945075 0
5 1.00008 3.92523e-06
6 109.47 0.000389242
---------------- Step 835000 ----- CPU = 2777.0722 (sec) ----------------
TotEng = -3393.7217 KinEng = 607.9322 Temp = 280.6633
PotEng = -4001.6539 E_bond = 0.1104 E_angle = 4.0519
E_dihed = 0.5856 E_impro = 0.0000 E_vdwl = 777.3811
E_coul = 14728.3093 E_long = -19512.0921 Press = -386.8175
Volume = 11161.9530
SHAKE stats (type/ave/delta) on step 840000
2 1.08996 6.37921e-07
4 0.944964 0
5 0.999963 6.14692e-06
6 109.47 0.000624342
---------------- Step 840000 ----- CPU = 2793.6890 (sec) ----------------
TotEng = -3323.6709 KinEng = 648.2519 Temp = 299.2776
PotEng = -3971.9228 E_bond = 1.4477 E_angle = 4.2466
E_dihed = 0.3156 E_impro = 0.0000 E_vdwl = 745.1425
E_coul = 14786.9238 E_long = -19509.9990 Press = -341.3041
Volume = 10931.9102
SHAKE stats (type/ave/delta) on step 845000
2 1.09012 3.41314e-06
4 0.9451 0
5 1.00011 8.49163e-06
6 109.47 0.000991899
---------------- Step 845000 ----- CPU = 2810.3176 (sec) ----------------
TotEng = -3354.3761 KinEng = 670.6813 Temp = 309.6326
PotEng = -4025.0574 E_bond = 0.0559 E_angle = 4.4902
E_dihed = 1.5608 E_impro = 0.0000 E_vdwl = 771.0057
E_coul = 14709.8358 E_long = -19512.0058 Press = -261.6454
Volume = 10924.0603
SHAKE stats (type/ave/delta) on step 850000
2 1.09002 1.87892e-06
4 0.945018 0
5 1.00002 6.5771e-06
6 109.47 0.000452768
---------------- Step 850000 ----- CPU = 2826.6074 (sec) ----------------
TotEng = -3300.8884 KinEng = 663.4141 Temp = 306.2776
PotEng = -3964.3025 E_bond = 0.4602 E_angle = 6.4986
E_dihed = 1.2331 E_impro = 0.0000 E_vdwl = 682.1820
E_coul = 14855.4489 E_long = -19510.1253 Press = -1462.0800
Volume = 11026.5530
SHAKE stats (type/ave/delta) on step 855000
2 1.09014 3.91321e-07
4 0.945121 0
5 1.00013 3.77811e-06
6 109.47 0.000387475
---------------- Step 855000 ----- CPU = 2843.1513 (sec) ----------------
TotEng = -3374.0659 KinEng = 638.9958 Temp = 295.0044
PotEng = -4013.0616 E_bond = 2.4529 E_angle = 3.1393
E_dihed = 0.0974 E_impro = 0.0000 E_vdwl = 778.9816
E_coul = 14714.1321 E_long = -19511.8650 Press = -492.6520
Volume = 11116.6788
SHAKE stats (type/ave/delta) on step 860000
2 1.09011 1.31253e-07
4 0.945097 0
5 1.0001 3.66662e-06
6 109.47 0.000364998
---------------- Step 860000 ----- CPU = 2859.6109 (sec) ----------------
TotEng = -3379.0430 KinEng = 653.8005 Temp = 301.8393
PotEng = -4032.8435 E_bond = 0.2901 E_angle = 3.6302
E_dihed = 0.6245 E_impro = 0.0000 E_vdwl = 756.2875
E_coul = 14717.7243 E_long = -19511.4000 Press = -819.6541
Volume = 11068.4446
SHAKE stats (type/ave/delta) on step 865000
2 1.08998 2.61601e-06
4 0.944981 0
5 0.999986 1.78694e-05
6 109.47 0.0012249
---------------- Step 865000 ----- CPU = 2876.0824 (sec) ----------------
TotEng = -3328.0034 KinEng = 639.6009 Temp = 295.2838
PotEng = -3967.6043 E_bond = 0.9916 E_angle = 2.5769
E_dihed = 0.4350 E_impro = 0.0000 E_vdwl = 752.3117
E_coul = 14785.8201 E_long = -19509.7397 Press = -196.0546
Volume = 10868.7308
SHAKE stats (type/ave/delta) on step 870000
2 1.09018 9.72272e-07
4 0.945155 0
5 1.00017 5.95727e-06
6 109.47 0.000553727
---------------- Step 870000 ----- CPU = 2892.6924 (sec) ----------------
TotEng = -3313.0121 KinEng = 662.4914 Temp = 305.8516
PotEng = -3975.5035 E_bond = 1.2660 E_angle = 3.4546
E_dihed = 2.2485 E_impro = 0.0000 E_vdwl = 737.1580
E_coul = 14791.8299 E_long = -19511.4607 Press = -235.4781
Volume = 11048.1079
SHAKE stats (type/ave/delta) on step 875000
2 1.09005 4.24751e-07
4 0.94504 0
5 1.00004 4.51354e-06
6 109.47 0.000387749
---------------- Step 875000 ----- CPU = 2909.7383 (sec) ----------------
TotEng = -3381.2335 KinEng = 650.4381 Temp = 300.2869
PotEng = -4031.6716 E_bond = 0.2032 E_angle = 4.3493
E_dihed = 0.2037 E_impro = 0.0000 E_vdwl = 775.0705
E_coul = 14700.3316 E_long = -19511.8300 Press = -63.4381
Volume = 10922.3055
SHAKE stats (type/ave/delta) on step 880000
2 1.09004 6.66402e-07
4 0.945037 0
5 1.00004 7.08637e-06
6 109.47 0.00061856
---------------- Step 880000 ----- CPU = 2925.2897 (sec) ----------------
TotEng = -3329.4865 KinEng = 657.0367 Temp = 303.3333
PotEng = -3986.5232 E_bond = 0.0032 E_angle = 1.5068
E_dihed = 0.7630 E_impro = 0.0000 E_vdwl = 778.2405
E_coul = 14743.8030 E_long = -19510.8397 Press = 144.1842
Volume = 10998.6463
SHAKE stats (type/ave/delta) on step 885000
2 1.09003 6.07662e-06
4 0.945025 0
5 1.00003 2.14229e-05
6 109.47 0.00141326
---------------- Step 885000 ----- CPU = 2940.8989 (sec) ----------------
TotEng = -3343.4419 KinEng = 658.2462 Temp = 303.8917
PotEng = -4001.6881 E_bond = 0.3037 E_angle = 2.6339
E_dihed = 0.2485 E_impro = 0.0000 E_vdwl = 746.2407
E_coul = 14758.9394 E_long = -19510.0544 Press = -236.6757
Volume = 10787.0088
SHAKE stats (type/ave/delta) on step 890000
2 1.09004 6.89178e-07
4 0.945037 0
5 1.00004 5.36652e-06
6 109.47 0.000437015
---------------- Step 890000 ----- CPU = 2956.3351 (sec) ----------------
TotEng = -3390.6461 KinEng = 654.4713 Temp = 302.1489
PotEng = -4045.1174 E_bond = 0.4853 E_angle = 2.7868
E_dihed = 0.6242 E_impro = 0.0000 E_vdwl = 781.2754
E_coul = 14682.5046 E_long = -19512.7937 Press = 176.6224
Volume = 10786.8344
SHAKE stats (type/ave/delta) on step 895000
2 1.09009 1.20702e-06
4 0.94508 0
5 1.00009 5.8308e-06
6 109.47 0.000539271
---------------- Step 895000 ----- CPU = 2971.8505 (sec) ----------------
TotEng = -3359.8999 KinEng = 643.7465 Temp = 297.1976
PotEng = -4003.6463 E_bond = 0.4729 E_angle = 5.7794
E_dihed = 0.1750 E_impro = 0.0000 E_vdwl = 795.1252
E_coul = 14705.4291 E_long = -19510.6280 Press = 589.1233
Volume = 10822.4583
SHAKE stats (type/ave/delta) on step 900000
2 1.08996 6.92541e-07
4 0.944969 0
5 0.999967 4.55819e-06
6 109.47 0.000448175
---------------- Step 900000 ----- CPU = 2987.3177 (sec) ----------------
TotEng = -3239.5736 KinEng = 659.5700 Temp = 304.5028
PotEng = -3899.1436 E_bond = 1.3543 E_angle = 5.0846
E_dihed = 0.4576 E_impro = 0.0000 E_vdwl = 683.6070
E_coul = 14919.5089 E_long = -19509.1561 Press = -1380.9196
Volume = 11245.8365
SHAKE stats (type/ave/delta) on step 905000
2 1.09001 1.20467e-06
4 0.945006 0
5 1.00001 4.57933e-06
6 109.47 0.000463549
---------------- Step 905000 ----- CPU = 3003.8286 (sec) ----------------
TotEng = -3346.5911 KinEng = 667.4339 Temp = 308.1334
PotEng = -4014.0250 E_bond = 0.0010 E_angle = 4.0854
E_dihed = 0.9148 E_impro = 0.0000 E_vdwl = 759.0503
E_coul = 14732.8539 E_long = -19510.9305 Press = -296.5650
Volume = 10858.8362
SHAKE stats (type/ave/delta) on step 910000
2 1.09001 3.15402e-06
4 0.945008 0
5 1.00001 9.67979e-06
6 109.47 0.00087448
---------------- Step 910000 ----- CPU = 3020.4903 (sec) ----------------
TotEng = -3324.9552 KinEng = 667.3666 Temp = 308.1023
PotEng = -3992.3218 E_bond = 0.0666 E_angle = 3.8735
E_dihed = 0.3661 E_impro = 0.0000 E_vdwl = 763.5794
E_coul = 14750.7111 E_long = -19510.9184 Press = -17.0999
Volume = 10885.1470
SHAKE stats (type/ave/delta) on step 915000
2 1.09005 1.33545e-06
4 0.945042 0
5 1.00005 7.8457e-06
6 109.47 0.000671826
---------------- Step 915000 ----- CPU = 3037.2396 (sec) ----------------
TotEng = -3318.0832 KinEng = 671.7951 Temp = 310.1468
PotEng = -3989.8783 E_bond = 0.1843 E_angle = 1.7379
E_dihed = 0.5837 E_impro = 0.0000 E_vdwl = 792.3810
E_coul = 14724.2670 E_long = -19509.0321 Press = 498.2176
Volume = 11054.5685
SHAKE stats (type/ave/delta) on step 920000
2 1.08996 1.30211e-06
4 0.944966 0
5 0.999965 5.48726e-06
6 109.47 0.000478001
---------------- Step 920000 ----- CPU = 3054.5190 (sec) ----------------
TotEng = -3294.0060 KinEng = 637.3581 Temp = 294.2483
PotEng = -3931.3641 E_bond = 0.8568 E_angle = 5.5062
E_dihed = 0.6436 E_impro = 0.0000 E_vdwl = 700.3101
E_coul = 14873.8653 E_long = -19512.5461 Press = -1069.7110
Volume = 11145.1478
SHAKE stats (type/ave/delta) on step 925000
2 1.08995 9.62051e-07
4 0.944955 0
5 0.999953 5.408e-06
6 109.47 0.000448488
---------------- Step 925000 ----- CPU = 3071.4145 (sec) ----------------
TotEng = -3394.5181 KinEng = 656.0685 Temp = 302.8863
PotEng = -4050.5866 E_bond = 1.3402 E_angle = 4.0531
E_dihed = 0.3941 E_impro = 0.0000 E_vdwl = 735.8985
E_coul = 14719.3163 E_long = -19511.5888 Press = -1024.6744
Volume = 10975.0798
SHAKE stats (type/ave/delta) on step 930000
2 1.08999 6.35903e-06
4 0.944988 0
5 0.999989 1.02991e-05
6 109.47 0.00134573
---------------- Step 930000 ----- CPU = 3088.3089 (sec) ----------------
TotEng = -3363.4796 KinEng = 664.3469 Temp = 306.7082
PotEng = -4027.8265 E_bond = 1.0543 E_angle = 2.5532
E_dihed = 1.1893 E_impro = 0.0000 E_vdwl = 787.2449
E_coul = 14692.6859 E_long = -19512.5541 Press = 119.8746
Volume = 10965.2734
SHAKE stats (type/ave/delta) on step 935000
2 1.09009 3.05308e-06
4 0.945075 0
5 1.00008 6.02111e-06
6 109.47 0.000560746
---------------- Step 935000 ----- CPU = 3104.9832 (sec) ----------------
TotEng = -3352.6394 KinEng = 652.8304 Temp = 301.3914
PotEng = -4005.4698 E_bond = 0.5567 E_angle = 3.4195
E_dihed = 0.2133 E_impro = 0.0000 E_vdwl = 802.1003
E_coul = 14698.4079 E_long = -19510.1675 Press = 730.6445
Volume = 11000.7196
SHAKE stats (type/ave/delta) on step 940000
2 1.09013 5.63319e-07
4 0.945111 0
5 1.00012 4.25133e-06
6 109.47 0.000385104
---------------- Step 940000 ----- CPU = 3121.8178 (sec) ----------------
TotEng = -3329.0387 KinEng = 638.5600 Temp = 294.8032
PotEng = -3967.5987 E_bond = 0.7614 E_angle = 2.1450
E_dihed = 1.6383 E_impro = 0.0000 E_vdwl = 793.4990
E_coul = 14747.9064 E_long = -19513.5486 Press = 624.1066
Volume = 10957.7794
SHAKE stats (type/ave/delta) on step 945000
2 1.08991 5.51751e-06
4 0.944923 0
5 0.999916 1.1235e-05
6 109.47 0.000974432
---------------- Step 945000 ----- CPU = 3138.6554 (sec) ----------------
TotEng = -3309.8402 KinEng = 656.1259 Temp = 302.9128
PotEng = -3965.9661 E_bond = 0.1849 E_angle = 4.3097
E_dihed = 0.3007 E_impro = 0.0000 E_vdwl = 759.3747
E_coul = 14779.7193 E_long = -19509.8553 Press = 364.2006
Volume = 10793.0768
SHAKE stats (type/ave/delta) on step 950000
2 1.08998 3.61363e-07
4 0.944986 0
5 0.999987 1.05739e-05
6 109.47 0.000989447
---------------- Step 950000 ----- CPU = 3155.3409 (sec) ----------------
TotEng = -3351.2767 KinEng = 655.8142 Temp = 302.7689
PotEng = -4007.0910 E_bond = 0.2082 E_angle = 3.9011
E_dihed = 0.2295 E_impro = 0.0000 E_vdwl = 770.6484
E_coul = 14729.6274 E_long = -19511.7056 Press = -358.4941
Volume = 11162.4856
SHAKE stats (type/ave/delta) on step 955000
2 1.09007 4.42654e-07
4 0.945063 0
5 1.00007 4.20563e-06
6 109.47 0.000380381
---------------- Step 955000 ----- CPU = 3171.9857 (sec) ----------------
TotEng = -3362.7681 KinEng = 664.9850 Temp = 307.0028
PotEng = -4027.7531 E_bond = 0.5640 E_angle = 4.3209
E_dihed = 2.1196 E_impro = 0.0000 E_vdwl = 743.3462
E_coul = 14733.4064 E_long = -19511.5101 Press = -756.3689
Volume = 11054.3217
SHAKE stats (type/ave/delta) on step 960000
2 1.09017 6.31934e-06
4 0.945144 0
5 1.00015 1.22543e-05
6 109.47 0.000863707
---------------- Step 960000 ----- CPU = 3188.6642 (sec) ----------------
TotEng = -3340.1483 KinEng = 653.2364 Temp = 301.5788
PotEng = -3993.3848 E_bond = 0.8700 E_angle = 3.5836
E_dihed = 1.3487 E_impro = 0.0000 E_vdwl = 773.0632
E_coul = 14740.3944 E_long = -19512.6447 Press = 291.7607
Volume = 10798.1674
SHAKE stats (type/ave/delta) on step 965000
2 1.09002 1.35616e-06
4 0.945017 0
5 1.00002 8.00784e-06
6 109.47 0.00079341
---------------- Step 965000 ----- CPU = 3205.7704 (sec) ----------------
TotEng = -3352.0316 KinEng = 644.8462 Temp = 297.7053
PotEng = -3996.8777 E_bond = 1.0588 E_angle = 3.7404
E_dihed = 0.2386 E_impro = 0.0000 E_vdwl = 787.0244
E_coul = 14721.4909 E_long = -19510.4309 Press = 347.4004
Volume = 11116.1567
SHAKE stats (type/ave/delta) on step 970000
2 1.08987 2.27803e-06
4 0.944884 0
5 0.999878 7.15192e-06
6 109.47 0.000604062
---------------- Step 970000 ----- CPU = 3222.3724 (sec) ----------------
TotEng = -3370.5410 KinEng = 652.9396 Temp = 301.4418
PotEng = -4023.4806 E_bond = 0.8018 E_angle = 3.9432
E_dihed = 1.4638 E_impro = 0.0000 E_vdwl = 800.7589
E_coul = 14681.3066 E_long = -19511.7549 Press = 198.2128
Volume = 11061.7005
SHAKE stats (type/ave/delta) on step 975000
2 1.09004 2.29205e-06
4 0.945036 0
5 1.00004 6.24793e-06
6 109.47 0.000625121
---------------- Step 975000 ----- CPU = 3239.4251 (sec) ----------------
TotEng = -3424.1536 KinEng = 636.2088 Temp = 293.7177
PotEng = -4060.3624 E_bond = 0.6497 E_angle = 3.0695
E_dihed = 1.2150 E_impro = 0.0000 E_vdwl = 813.6467
E_coul = 14632.2815 E_long = -19511.2248 Press = 140.5843
Volume = 11004.0436
SHAKE stats (type/ave/delta) on step 980000
2 1.08993 3.67059e-07
4 0.944937 0
5 0.999934 4.56506e-06
6 109.47 0.000415944
---------------- Step 980000 ----- CPU = 3256.1600 (sec) ----------------
TotEng = -3364.6904 KinEng = 652.3340 Temp = 301.1622
PotEng = -4017.0244 E_bond = 2.4155 E_angle = 6.7744
E_dihed = 0.7526 E_impro = 0.0000 E_vdwl = 769.8230
E_coul = 14716.1565 E_long = -19512.9465 Press = -166.0083
Volume = 10982.1944
SHAKE stats (type/ave/delta) on step 985000
2 1.09 1.68639e-06
4 0.945 0
5 1 6.01847e-06
6 109.47 0.000452902
---------------- Step 985000 ----- CPU = 3273.1540 (sec) ----------------
TotEng = -3365.1046 KinEng = 662.5096 Temp = 305.8600
PotEng = -4027.6142 E_bond = 0.0640 E_angle = 4.8491
E_dihed = 0.2100 E_impro = 0.0000 E_vdwl = 804.1532
E_coul = 14672.4012 E_long = -19509.2917 Press = 717.2987
Volume = 10765.8438
SHAKE stats (type/ave/delta) on step 990000
2 1.09004 1.77432e-06
4 0.945039 0
5 1.00004 6.79276e-06
6 109.47 0.000592054
---------------- Step 990000 ----- CPU = 3290.5656 (sec) ----------------
TotEng = -3294.5564 KinEng = 659.7627 Temp = 304.5918
PotEng = -3954.3191 E_bond = 0.5266 E_angle = 9.8801
E_dihed = 0.1395 E_impro = 0.0000 E_vdwl = 738.7344
E_coul = 14806.1865 E_long = -19509.7862 Press = -98.3892
Volume = 10852.6056
SHAKE stats (type/ave/delta) on step 995000
2 1.09018 1.00763e-06
4 0.945153 0
5 1.00016 7.08303e-06
6 109.47 0.00063335
---------------- Step 995000 ----- CPU = 3307.3461 (sec) ----------------
TotEng = -3346.0623 KinEng = 664.6994 Temp = 306.8709
PotEng = -4010.7617 E_bond = 0.1569 E_angle = 6.2747
E_dihed = 1.0554 E_impro = 0.0000 E_vdwl = 768.9541
E_coul = 14727.3294 E_long = -19514.5321 Press = -68.1230
Volume = 10937.1449
SHAKE stats (type/ave/delta) on step 1000000
2 1.0899 1.06987e-06
4 0.944908 0
5 0.999905 6.50027e-06
6 109.47 0.000567866
---------------- Step 1000000 ----- CPU = 3324.0803 (sec) ----------------
TotEng = -3335.9345 KinEng = 670.0452 Temp = 309.3389
PotEng = -4005.9797 E_bond = 0.7607 E_angle = 6.9787
E_dihed = 0.4365 E_impro = 0.0000 E_vdwl = 740.0505
E_coul = 14758.8310 E_long = -19513.0371 Press = -864.8037
Volume = 11030.5007
SHAKE stats (type/ave/delta) on step 1005000
2 1.09 1.96515e-06
4 0.945001 0
5 1 7.21264e-06
6 109.47 0.000839253
---------------- Step 1005000 ----- CPU = 3339.6294 (sec) ----------------
TotEng = -3405.6036 KinEng = 626.4152 Temp = 289.1963
PotEng = -4032.0189 E_bond = 2.3026 E_angle = 6.6380
E_dihed = 1.3000 E_impro = 0.0000 E_vdwl = 795.7986
E_coul = 14672.2611 E_long = -19510.3192 Press = -207.0952
Volume = 10974.0796
SHAKE stats (type/ave/delta) on step 1010000
2 1.08992 2.30232e-07
4 0.944928 0
5 0.999925 3.49164e-06
6 109.47 0.000375796
---------------- Step 1010000 ----- CPU = 3355.1045 (sec) ----------------
TotEng = -3392.8127 KinEng = 651.9684 Temp = 300.9934
PotEng = -4044.7811 E_bond = 0.7304 E_angle = 3.7503
E_dihed = 1.0138 E_impro = 0.0000 E_vdwl = 812.3095
E_coul = 14650.4680 E_long = -19513.0532 Press = 523.0659
Volume = 10945.1316
SHAKE stats (type/ave/delta) on step 1015000
2 1.09008 5.32276e-07
4 0.945072 0
5 1.00008 4.35967e-06
6 109.47 0.000436439
---------------- Step 1015000 ----- CPU = 3370.5008 (sec) ----------------
TotEng = -3360.9202 KinEng = 663.7846 Temp = 306.4486
PotEng = -4024.7048 E_bond = 0.0446 E_angle = 5.2158
E_dihed = 0.3144 E_impro = 0.0000 E_vdwl = 763.6391
E_coul = 14715.5888 E_long = -19509.5075 Press = -574.3922
Volume = 11146.0095
SHAKE stats (type/ave/delta) on step 1020000
2 1.09007 1.99796e-07
4 0.945063 0
5 1.00007 4.21883e-06
6 109.47 0.000365174
---------------- Step 1020000 ----- CPU = 3386.1100 (sec) ----------------
TotEng = -3350.5375 KinEng = 662.9614 Temp = 306.0685
PotEng = -4013.4988 E_bond = 0.5463 E_angle = 6.3435
E_dihed = 0.1099 E_impro = 0.0000 E_vdwl = 731.6794
E_coul = 14758.8129 E_long = -19510.9908 Press = -734.9811
Volume = 10855.2749
SHAKE stats (type/ave/delta) on step 1025000
2 1.09005 2.31076e-07
4 0.945044 0
5 1.00005 3.80861e-06
6 109.47 0.000393231
---------------- Step 1025000 ----- CPU = 3401.6039 (sec) ----------------
TotEng = -3395.3307 KinEng = 628.6265 Temp = 290.2172
PotEng = -4023.9572 E_bond = 0.7472 E_angle = 4.9851
E_dihed = 0.4958 E_impro = 0.0000 E_vdwl = 786.7499
E_coul = 14697.2491 E_long = -19514.1843 Press = -10.5951
Volume = 10927.9264
SHAKE stats (type/ave/delta) on step 1030000
2 1.08987 2.42999e-06
4 0.944886 0
5 0.99988 9.00768e-06
6 109.47 0.000771016
---------------- Step 1030000 ----- CPU = 3418.2726 (sec) ----------------
TotEng = -3385.1096 KinEng = 634.9682 Temp = 293.1450
PotEng = -4020.0778 E_bond = 4.0160 E_angle = 3.7214
E_dihed = 0.3793 E_impro = 0.0000 E_vdwl = 808.5473
E_coul = 14674.9403 E_long = -19511.6820 Press = 874.8254
Volume = 10827.0301
SHAKE stats (type/ave/delta) on step 1035000
2 1.08997 1.5781e-07
4 0.944977 0
5 0.999977 3.45976e-06
6 109.47 0.000379373
---------------- Step 1035000 ----- CPU = 3434.9707 (sec) ----------------
TotEng = -3370.4042 KinEng = 637.6589 Temp = 294.3872
PotEng = -4008.0630 E_bond = 0.0328 E_angle = 4.9668
E_dihed = 1.1785 E_impro = 0.0000 E_vdwl = 811.8652
E_coul = 14687.1655 E_long = -19513.2720 Press = 825.7880
Volume = 10991.5196
SHAKE stats (type/ave/delta) on step 1040000
2 1.08997 1.60545e-06
4 0.94497 0
5 0.999969 8.94629e-06
6 109.47 0.000773668
---------------- Step 1040000 ----- CPU = 3451.7768 (sec) ----------------
TotEng = -3273.3047 KinEng = 651.1038 Temp = 300.5943
PotEng = -3924.4085 E_bond = 0.5453 E_angle = 4.5052
E_dihed = 0.5444 E_impro = 0.0000 E_vdwl = 749.6801
E_coul = 14833.3043 E_long = -19512.9878 Press = 297.9410
Volume = 10906.3162
SHAKE stats (type/ave/delta) on step 1045000
2 1.09001 2.19349e-06
4 0.945008 0
5 1.00001 7.50987e-06
6 109.47 0.000579381
---------------- Step 1045000 ----- CPU = 3468.5544 (sec) ----------------
TotEng = -3384.9927 KinEng = 668.3864 Temp = 308.5731
PotEng = -4053.3791 E_bond = 0.1935 E_angle = 4.7901
E_dihed = 0.4507 E_impro = 0.0000 E_vdwl = 808.6593
E_coul = 14644.8784 E_long = -19512.3511 Press = 567.8995
Volume = 10785.0702
SHAKE stats (type/ave/delta) on step 1050000
2 1.08994 4.58257e-07
4 0.944945 0
5 0.999943 4.57333e-06
6 109.47 0.000389319
---------------- Step 1050000 ----- CPU = 3485.4475 (sec) ----------------
TotEng = -3290.7460 KinEng = 668.7356 Temp = 308.7343
PotEng = -3959.4816 E_bond = 0.0012 E_angle = 4.7030
E_dihed = 1.6461 E_impro = 0.0000 E_vdwl = 756.1983
E_coul = 14789.1549 E_long = -19511.1851 Press = 369.2330
Volume = 10841.7662
SHAKE stats (type/ave/delta) on step 1055000
2 1.09002 1.4991e-06
4 0.945018 0
5 1.00002 1.4464e-05
6 109.47 0.000959715
---------------- Step 1055000 ----- CPU = 3502.3405 (sec) ----------------
TotEng = -3404.7707 KinEng = 605.0359 Temp = 279.3261
PotEng = -4009.8066 E_bond = 1.6947 E_angle = 3.4620
E_dihed = 2.1345 E_impro = 0.0000 E_vdwl = 715.0401
E_coul = 14779.8242 E_long = -19511.9621 Press = -1290.5563
Volume = 11092.7701
SHAKE stats (type/ave/delta) on step 1060000
2 1.09005 4.12738e-06
4 0.945045 0
5 1.00005 1.21373e-05
6 109.47 0.00098713
---------------- Step 1060000 ----- CPU = 3518.9431 (sec) ----------------
TotEng = -3329.1773 KinEng = 677.6316 Temp = 312.8413
PotEng = -4006.8089 E_bond = 0.3649 E_angle = 2.1006
E_dihed = 1.2618 E_impro = 0.0000 E_vdwl = 725.8102
E_coul = 14773.6722 E_long = -19510.0186 Press = -906.7476
Volume = 11011.4284
SHAKE stats (type/ave/delta) on step 1065000
2 1.09006 1.03187e-06
4 0.945048 0
5 1.00005 3.31028e-06
6 109.47 0.000355844
---------------- Step 1065000 ----- CPU = 3535.9057 (sec) ----------------
TotEng = -3292.6828 KinEng = 650.6679 Temp = 300.3930
PotEng = -3943.3507 E_bond = 0.4625 E_angle = 4.2768
E_dihed = 0.8814 E_impro = 0.0000 E_vdwl = 716.3830
E_coul = 14846.3369 E_long = -19511.6912 Press = -853.1994
Volume = 11202.1432
SHAKE stats (type/ave/delta) on step 1070000
2 1.09003 3.37427e-06
4 0.945024 0
5 1.00003 7.6831e-06
6 109.47 0.000731212
---------------- Step 1070000 ----- CPU = 3552.9009 (sec) ----------------
TotEng = -3319.7073 KinEng = 668.9811 Temp = 308.8476
PotEng = -3988.6884 E_bond = 1.9548 E_angle = 2.7634
E_dihed = 0.1550 E_impro = 0.0000 E_vdwl = 733.9441
E_coul = 14783.3397 E_long = -19510.8454 Press = -1187.6705
Volume = 11383.7823
SHAKE stats (type/ave/delta) on step 1075000
2 1.09006 1.07642e-06
4 0.945051 0
5 1.00006 8.48088e-06
6 109.47 0.000714341
---------------- Step 1075000 ----- CPU = 3569.8687 (sec) ----------------
TotEng = -3348.8589 KinEng = 638.1409 Temp = 294.6097
PotEng = -3986.9998 E_bond = 2.0618 E_angle = 3.2974
E_dihed = 1.1527 E_impro = 0.0000 E_vdwl = 803.1858
E_coul = 14715.3468 E_long = -19512.0444 Press = 1470.7082
Volume = 10618.7968
SHAKE stats (type/ave/delta) on step 1080000
2 1.0899 6.19231e-07
4 0.944915 0
5 0.999911 5.20514e-06
6 109.47 0.000425038
---------------- Step 1080000 ----- CPU = 3587.0023 (sec) ----------------
TotEng = -3401.3303 KinEng = 620.9604 Temp = 286.6780
PotEng = -4022.2907 E_bond = 1.1706 E_angle = 2.9925
E_dihed = 0.7511 E_impro = 0.0000 E_vdwl = 795.6886
E_coul = 14690.2436 E_long = -19513.1370 Press = 105.1777
Volume = 10996.2246
SHAKE stats (type/ave/delta) on step 1085000
2 1.09004 3.33896e-07
4 0.945038 0
5 1.00004 5.11649e-06
6 109.47 0.000400455
---------------- Step 1085000 ----- CPU = 3604.0217 (sec) ----------------
TotEng = -3335.0161 KinEng = 666.3077 Temp = 307.6135
PotEng = -4001.3239 E_bond = 0.3554 E_angle = 4.0872
E_dihed = 1.3659 E_impro = 0.0000 E_vdwl = 812.2099
E_coul = 14692.6965 E_long = -19512.0389 Press = 1247.2647
Volume = 10769.9253
SHAKE stats (type/ave/delta) on step 1090000
2 1.08987 1.09507e-06
4 0.94489 0
5 0.999884 7.73473e-06
6 109.47 0.000528111
---------------- Step 1090000 ----- CPU = 3620.8152 (sec) ----------------
TotEng = -3331.5335 KinEng = 651.2197 Temp = 300.6478
PotEng = -3982.7532 E_bond = 0.0576 E_angle = 7.6170
E_dihed = 0.0793 E_impro = 0.0000 E_vdwl = 784.1530
E_coul = 14738.3369 E_long = -19512.9970 Press = 882.2250
Volume = 10737.9327
SHAKE stats (type/ave/delta) on step 1095000
2 1.08998 1.93255e-07
4 0.944984 0
5 0.999984 4.84094e-06
6 109.47 0.000366625
---------------- Step 1095000 ----- CPU = 3637.5849 (sec) ----------------
TotEng = -3364.2957 KinEng = 627.1892 Temp = 289.5536
PotEng = -3991.4848 E_bond = 0.0046 E_angle = 4.8962
E_dihed = 0.2278 E_impro = 0.0000 E_vdwl = 709.5685
E_coul = 14805.4921 E_long = -19511.6740 Press = -1181.7805
Volume = 11016.1607
SHAKE stats (type/ave/delta) on step 1100000
2 1.09 4.43377e-07
4 0.944999 0
5 1 4.89195e-06
6 109.47 0.000452464
---------------- Step 1100000 ----- CPU = 3654.1992 (sec) ----------------
TotEng = -3348.3353 KinEng = 669.7173 Temp = 309.1875
PotEng = -4018.0526 E_bond = 0.1335 E_angle = 4.0270
E_dihed = 1.3650 E_impro = 0.0000 E_vdwl = 862.9679
E_coul = 14622.5341 E_long = -19509.0801 Press = 2033.3815
Volume = 10776.6881
SHAKE stats (type/ave/delta) on step 1105000
2 1.08995 1.79439e-07
4 0.944955 0
5 0.999954 3.76963e-06
6 109.47 0.000369681
---------------- Step 1105000 ----- CPU = 3670.9045 (sec) ----------------
TotEng = -3369.9315 KinEng = 638.0375 Temp = 294.5620
PotEng = -4007.9690 E_bond = 0.9001 E_angle = 2.9934
E_dihed = 1.7704 E_impro = 0.0000 E_vdwl = 777.1987
E_coul = 14719.4595 E_long = -19510.2910 Press = -26.5930
Volume = 10954.1201
SHAKE stats (type/ave/delta) on step 1110000
2 1.08991 1.66546e-06
4 0.944924 0
5 0.99992 7.54965e-06
6 109.47 0.00113139
---------------- Step 1110000 ----- CPU = 3687.4875 (sec) ----------------
TotEng = -3368.1646 KinEng = 642.9638 Temp = 296.8363
PotEng = -4011.1284 E_bond = 0.2098 E_angle = 3.3205
E_dihed = 0.0687 E_impro = 0.0000 E_vdwl = 813.6299
E_coul = 14684.9848 E_long = -19513.3421 Press = 931.7420
Volume = 10917.7804
SHAKE stats (type/ave/delta) on step 1115000
2 1.08995 4.6271e-07
4 0.944957 0
5 0.999956 3.65242e-06
6 109.47 0.000342351
---------------- Step 1115000 ----- CPU = 3704.4654 (sec) ----------------
TotEng = -3288.3560 KinEng = 693.0133 Temp = 319.9426
PotEng = -3981.3693 E_bond = 1.6834 E_angle = 3.2836
E_dihed = 0.5437 E_impro = 0.0000 E_vdwl = 778.0980
E_coul = 14745.3961 E_long = -19510.3742 Press = 406.3824
Volume = 10990.9635
SHAKE stats (type/ave/delta) on step 1120000
2 1.08989 3.1009e-06
4 0.944904 0
5 0.999899 6.58029e-06
6 109.47 0.000524954
---------------- Step 1120000 ----- CPU = 3721.4808 (sec) ----------------
TotEng = -3333.3587 KinEng = 644.3053 Temp = 297.4556
PotEng = -3977.6640 E_bond = 0.6004 E_angle = 3.2146
E_dihed = 0.8077 E_impro = 0.0000 E_vdwl = 733.2917
E_coul = 14797.7046 E_long = -19513.2830 Press = -623.4898
Volume = 11089.1623
SHAKE stats (type/ave/delta) on step 1125000
2 1.08997 7.76801e-07
4 0.944976 0
5 0.999975 5.2992e-06
6 109.47 0.000779213
---------------- Step 1125000 ----- CPU = 3738.4739 (sec) ----------------
TotEng = -3345.5193 KinEng = 647.6602 Temp = 299.0044
PotEng = -3993.1794 E_bond = 0.2498 E_angle = 3.7415
E_dihed = 0.2248 E_impro = 0.0000 E_vdwl = 698.9968
E_coul = 14814.8534 E_long = -19511.2457 Press = -1534.5977
Volume = 11077.3247
SHAKE stats (type/ave/delta) on step 1130000
2 1.08993 1.16445e-06
4 0.944942 0
5 0.999939 5.37528e-06
6 109.47 0.000633395
---------------- Step 1130000 ----- CPU = 3753.7358 (sec) ----------------
TotEng = -3372.4132 KinEng = 635.0673 Temp = 293.1907
PotEng = -4007.4805 E_bond = 0.0849 E_angle = 4.4872
E_dihed = 0.6838 E_impro = 0.0000 E_vdwl = 781.5163
E_coul = 14717.9534 E_long = -19512.2060 Press = 33.2022
Volume = 10933.4002
SHAKE stats (type/ave/delta) on step 1135000
2 1.08996 7.34625e-07
4 0.944962 8.88178e-16
5 0.999961 4.34625e-06
6 109.47 0.000392335
---------------- Step 1135000 ----- CPU = 3769.0756 (sec) ----------------
TotEng = -3341.8544 KinEng = 616.9470 Temp = 284.8252
PotEng = -3958.8015 E_bond = 0.9916 E_angle = 2.4229
E_dihed = 0.0135 E_impro = 0.0000 E_vdwl = 760.8255
E_coul = 14786.3417 E_long = -19509.3967 Press = -608.2269
Volume = 11360.6386
SHAKE stats (type/ave/delta) on step 1140000
2 1.09 1.05523e-06
4 0.945001 0
5 1 9.23361e-06
6 109.47 0.000869654
---------------- Step 1140000 ----- CPU = 3784.1045 (sec) ----------------
TotEng = -3368.3961 KinEng = 617.4675 Temp = 285.0654
PotEng = -3985.8636 E_bond = 0.0983 E_angle = 2.0778
E_dihed = 0.6955 E_impro = 0.0000 E_vdwl = 801.9431
E_coul = 14720.4052 E_long = -19511.0834 Press = 571.3322
Volume = 11045.5558
SHAKE stats (type/ave/delta) on step 1145000
2 1.08994 9.65497e-07
4 0.944945 0
5 0.999942 6.25808e-06
6 109.47 0.000438534
---------------- Step 1145000 ----- CPU = 3799.1805 (sec) ----------------
TotEng = -3373.0419 KinEng = 632.0667 Temp = 291.8054
PotEng = -4005.1086 E_bond = 0.3375 E_angle = 3.9502
E_dihed = 1.0084 E_impro = 0.0000 E_vdwl = 771.4400
E_coul = 14732.3274 E_long = -19514.1721 Press = -158.2400
Volume = 11107.7545
SHAKE stats (type/ave/delta) on step 1150000
2 1.08999 5.131e-07
4 0.944992 1.88738e-15
5 0.999994 8.2536e-06
6 109.47 0.000709164
---------------- Step 1150000 ----- CPU = 3814.5104 (sec) ----------------
TotEng = -3373.7755 KinEng = 619.1284 Temp = 285.8322
PotEng = -3992.9039 E_bond = 1.0400 E_angle = 5.6397
E_dihed = 1.8905 E_impro = 0.0000 E_vdwl = 832.5430
E_coul = 14679.2841 E_long = -19513.3012 Press = 1300.7369
Volume = 10896.3282
SHAKE stats (type/ave/delta) on step 1155000
2 1.08998 2.81731e-07
4 0.944983 0
5 0.999983 4.55541e-06
6 109.47 0.000406449
---------------- Step 1155000 ----- CPU = 3831.3486 (sec) ----------------
TotEng = -3320.4402 KinEng = 677.7773 Temp = 312.9086
PotEng = -3998.2176 E_bond = 0.0796 E_angle = 4.4925
E_dihed = 1.4804 E_impro = 0.0000 E_vdwl = 742.2807
E_coul = 14765.2557 E_long = -19511.8065 Press = -378.9208
Volume = 11024.5726
SHAKE stats (type/ave/delta) on step 1160000
2 1.08995 1.94504e-07
4 0.944956 0
5 0.999954 6.03031e-06
6 109.47 0.000557431
---------------- Step 1160000 ----- CPU = 3848.0473 (sec) ----------------
TotEng = -3384.1420 KinEng = 646.7366 Temp = 298.5781
PotEng = -4030.8787 E_bond = 1.2922 E_angle = 3.6336
E_dihed = 0.6642 E_impro = 0.0000 E_vdwl = 774.0262
E_coul = 14703.1859 E_long = -19513.6807 Press = -449.3731
Volume = 10984.3956
SHAKE stats (type/ave/delta) on step 1165000
2 1.09005 6.77899e-07
4 0.945047 0
5 1.00005 4.91017e-06
6 109.47 0.000419245
---------------- Step 1165000 ----- CPU = 3864.7027 (sec) ----------------
TotEng = -3382.5485 KinEng = 631.6326 Temp = 291.6050
PotEng = -4014.1811 E_bond = 0.8381 E_angle = 3.4383
E_dihed = 1.5109 E_impro = 0.0000 E_vdwl = 781.6965
E_coul = 14706.9612 E_long = -19508.6261 Press = 278.8786
Volume = 10834.3641
SHAKE stats (type/ave/delta) on step 1170000
2 1.09004 4.84051e-06
4 0.945037 0
5 1.00004 1.02316e-05
6 109.47 0.00105991
---------------- Step 1170000 ----- CPU = 3881.4180 (sec) ----------------
TotEng = -3311.9874 KinEng = 686.2488 Temp = 316.8196
PotEng = -3998.2361 E_bond = 0.2613 E_angle = 3.6137
E_dihed = 0.1075 E_impro = 0.0000 E_vdwl = 806.5755
E_coul = 14702.2188 E_long = -19511.0129 Press = 761.1371
Volume = 11144.5268
SHAKE stats (type/ave/delta) on step 1175000
2 1.08988 1.10829e-07
4 0.944897 0
5 0.999892 3.83384e-06
6 109.47 0.000410323
---------------- Step 1175000 ----- CPU = 3898.4202 (sec) ----------------
TotEng = -3397.6386 KinEng = 646.0376 Temp = 298.2553
PotEng = -4043.6761 E_bond = 0.9357 E_angle = 3.4710
E_dihed = 1.1700 E_impro = 0.0000 E_vdwl = 826.5833
E_coul = 14635.1816 E_long = -19511.0179 Press = 895.7734
Volume = 10954.2095
SHAKE stats (type/ave/delta) on step 1180000
2 1.09002 7.4665e-08
4 0.945019 0
5 1.00002 3.60447e-06
6 109.47 0.00035227
---------------- Step 1180000 ----- CPU = 3914.9005 (sec) ----------------
TotEng = -3392.0756 KinEng = 624.6864 Temp = 288.3982
PotEng = -4016.7620 E_bond = 1.4624 E_angle = 6.5574
E_dihed = 0.5544 E_impro = 0.0000 E_vdwl = 789.9243
E_coul = 14696.2613 E_long = -19511.5219 Press = 240.8995
Volume = 10941.4643
SHAKE stats (type/ave/delta) on step 1185000
2 1.08989 5.39783e-07
4 0.944907 0
5 0.999902 5.24482e-06
6 109.47 0.000510786
---------------- Step 1185000 ----- CPU = 3931.8123 (sec) ----------------
TotEng = -3345.1798 KinEng = 659.4803 Temp = 304.4614
PotEng = -4004.6600 E_bond = 2.3729 E_angle = 3.0451
E_dihed = 0.7623 E_impro = 0.0000 E_vdwl = 778.3638
E_coul = 14718.5805 E_long = -19507.7847 Press = -246.8744
Volume = 11054.9352
SHAKE stats (type/ave/delta) on step 1190000
2 1.09002 1.72864e-06
4 0.945016 0
5 1.00002 9.68487e-06
6 109.47 0.000661467
---------------- Step 1190000 ----- CPU = 3949.2462 (sec) ----------------
TotEng = -3405.1588 KinEng = 644.6273 Temp = 297.6043
PotEng = -4049.7861 E_bond = 1.2120 E_angle = 4.0080
E_dihed = 0.1205 E_impro = 0.0000 E_vdwl = 798.0915
E_coul = 14661.4507 E_long = -19514.6688 Press = 616.8582
Volume = 10728.1553
SHAKE stats (type/ave/delta) on step 1195000
2 1.08994 1.49423e-08
4 0.944949 0
5 0.999947 3.33822e-06
6 109.47 0.000347507
---------------- Step 1195000 ----- CPU = 3966.2544 (sec) ----------------
TotEng = -3283.1730 KinEng = 690.2987 Temp = 318.6893
PotEng = -3973.4717 E_bond = 0.2421 E_angle = 3.4023
E_dihed = 0.2471 E_impro = 0.0000 E_vdwl = 716.8168
E_coul = 14815.2863 E_long = -19509.4663 Press = -636.6806
Volume = 10989.3255
SHAKE stats (type/ave/delta) on step 1200000
2 1.09 5.62928e-06
4 0.945 0
5 1 1.01931e-05
6 109.47 0.000924627
---------------- Step 1200000 ----- CPU = 3982.9274 (sec) ----------------
TotEng = -3308.8549 KinEng = 661.0150 Temp = 305.1699
PotEng = -3969.8698 E_bond = 0.2198 E_angle = 3.3275
E_dihed = 2.8080 E_impro = 0.0000 E_vdwl = 773.2927
E_coul = 14761.0371 E_long = -19510.5549 Press = 193.1085
Volume = 10918.9355
SHAKE stats (type/ave/delta) on step 1205000
2 1.09 4.30655e-06
4 0.944999 0
5 0.999999 9.95687e-06
6 109.47 0.000722258
---------------- Step 1205000 ----- CPU = 3999.7566 (sec) ----------------
TotEng = -3380.6383 KinEng = 639.6126 Temp = 295.2891
PotEng = -4020.2509 E_bond = 0.1324 E_angle = 1.5035
E_dihed = 0.2375 E_impro = 0.0000 E_vdwl = 752.1792
E_coul = 14738.3974 E_long = -19512.7009 Press = -862.2393
Volume = 11148.9961
SHAKE stats (type/ave/delta) on step 1210000
2 1.09005 2.94467e-06
4 0.945046 0
5 1.00005 7.21542e-06
6 109.47 0.000662178
---------------- Step 1210000 ----- CPU = 4016.6558 (sec) ----------------
TotEng = -3364.2416 KinEng = 625.1513 Temp = 288.6128
PotEng = -3989.3929 E_bond = 1.0165 E_angle = 2.4118
E_dihed = 0.1444 E_impro = 0.0000 E_vdwl = 758.9397
E_coul = 14760.5767 E_long = -19512.4820 Press = -239.7055
Volume = 11008.1937
SHAKE stats (type/ave/delta) on step 1215000
2 1.08983 2.39807e-07
4 0.944849 0
5 0.999841 5.0137e-06
6 109.47 0.000436183
---------------- Step 1215000 ----- CPU = 4033.6234 (sec) ----------------
TotEng = -3408.1003 KinEng = 657.8813 Temp = 303.7232
PotEng = -4065.9816 E_bond = 0.6003 E_angle = 2.9213
E_dihed = 1.1005 E_impro = 0.0000 E_vdwl = 729.6357
E_coul = 14712.1585 E_long = -19512.3980 Press = -1390.3027
Volume = 11051.8268
SHAKE stats (type/ave/delta) on step 1220000
2 1.09003 1.83882e-06
4 0.945024 0
5 1.00003 1.06825e-05
6 109.47 0.00117741
---------------- Step 1220000 ----- CPU = 4050.6162 (sec) ----------------
TotEng = -3328.7190 KinEng = 683.9196 Temp = 315.7443
PotEng = -4012.6386 E_bond = 0.2421 E_angle = 1.7851
E_dihed = 0.2643 E_impro = 0.0000 E_vdwl = 772.6352
E_coul = 14724.5487 E_long = -19512.1141 Press = 285.2872
Volume = 10856.8285
SHAKE stats (type/ave/delta) on step 1225000
2 1.08993 1.168e-06
4 0.944943 0
5 0.999941 5.14157e-06
6 109.47 0.000586277
---------------- Step 1225000 ----- CPU = 4067.5323 (sec) ----------------
TotEng = -3305.1207 KinEng = 665.0008 Temp = 307.0101
PotEng = -3970.1215 E_bond = 0.8073 E_angle = 3.2496
E_dihed = 0.8047 E_impro = 0.0000 E_vdwl = 715.2011
E_coul = 14824.3346 E_long = -19514.5188 Press = -878.0762
Volume = 10967.0153
SHAKE stats (type/ave/delta) on step 1230000
2 1.0899 5.26142e-07
4 0.944912 0
5 0.999908 4.20872e-06
6 109.47 0.000425138
---------------- Step 1230000 ----- CPU = 4084.7170 (sec) ----------------
TotEng = -3352.9715 KinEng = 655.9245 Temp = 302.8198
PotEng = -4008.8959 E_bond = 0.1280 E_angle = 4.6325
E_dihed = 0.3735 E_impro = 0.0000 E_vdwl = 783.6233
E_coul = 14713.8541 E_long = -19511.5073 Press = 392.2416
Volume = 10901.1386
SHAKE stats (type/ave/delta) on step 1235000
2 1.09007 1.09587e-06
4 0.94506 1.22125e-15
5 1.00006 6.34984e-06
6 109.47 0.00055815
---------------- Step 1235000 ----- CPU = 4101.8286 (sec) ----------------
TotEng = -3375.5771 KinEng = 638.6807 Temp = 294.8589
PotEng = -4014.2578 E_bond = 0.9128 E_angle = 2.4461
E_dihed = 0.1050 E_impro = 0.0000 E_vdwl = 746.4149
E_coul = 14745.2348 E_long = -19509.3714 Press = -753.5233
Volume = 10922.3051
SHAKE stats (type/ave/delta) on step 1240000
2 1.09008 5.31575e-06
4 0.945068 0
5 1.00007 9.03351e-06
6 109.47 0.000771018
---------------- Step 1240000 ----- CPU = 4118.8085 (sec) ----------------
TotEng = -3307.3720 KinEng = 673.3710 Temp = 310.8744
PotEng = -3980.7430 E_bond = 0.5832 E_angle = 1.3126
E_dihed = 0.0459 E_impro = 0.0000 E_vdwl = 812.4842
E_coul = 14713.9100 E_long = -19509.0790 Press = 940.8002
Volume = 11038.6618
SHAKE stats (type/ave/delta) on step 1245000
2 1.09005 2.22863e-06
4 0.945041 0
5 1.00004 1.08672e-05
6 109.47 0.000607471
---------------- Step 1245000 ----- CPU = 4135.3744 (sec) ----------------
TotEng = -3329.2929 KinEng = 650.1761 Temp = 300.1660
PotEng = -3979.4690 E_bond = 0.1792 E_angle = 2.9720
E_dihed = 1.2032 E_impro = 0.0000 E_vdwl = 782.8168
E_coul = 14745.3584 E_long = -19511.9986 Press = 357.8996
Volume = 11034.5208
SHAKE stats (type/ave/delta) on step 1250000
2 1.09003 1.75233e-06
4 0.945026 0
5 1.00003 1.87382e-05
6 109.47 0.00240497
---------------- Step 1250000 ----- CPU = 4151.6819 (sec) ----------------
TotEng = -3377.1064 KinEng = 642.1419 Temp = 296.4568
PotEng = -4019.2483 E_bond = 0.2348 E_angle = 2.6435
E_dihed = 0.0900 E_impro = 0.0000 E_vdwl = 805.1487
E_coul = 14686.0317 E_long = -19513.3970 Press = 397.5666
Volume = 11006.9292
SHAKE stats (type/ave/delta) on step 1255000
2 1.09014 3.96723e-08
4 0.945124 0
5 1.00013 3.76994e-06
6 109.47 0.000346836
---------------- Step 1255000 ----- CPU = 4166.5620 (sec) ----------------
TotEng = -3330.0573 KinEng = 650.1238 Temp = 300.1418
PotEng = -3980.1811 E_bond = 0.9421 E_angle = 2.8057
E_dihed = 1.9481 E_impro = 0.0000 E_vdwl = 794.8077
E_coul = 14729.4919 E_long = -19510.1766 Press = 369.7460
Volume = 11173.8471
SHAKE stats (type/ave/delta) on step 1260000
2 1.08992 2.19627e-06
4 0.944927 0
5 0.999925 7.15442e-06
6 109.47 0.000713246
---------------- Step 1260000 ----- CPU = 4181.6751 (sec) ----------------
TotEng = -3340.0391 KinEng = 656.3663 Temp = 303.0238
PotEng = -3996.4055 E_bond = 0.3397 E_angle = 4.7720
E_dihed = 0.7802 E_impro = 0.0000 E_vdwl = 799.5178
E_coul = 14712.6268 E_long = -19514.4420 Press = 858.6152
Volume = 10824.5699
SHAKE stats (type/ave/delta) on step 1265000
2 1.09001 6.50018e-07
4 0.945006 0
5 1.00001 8.16393e-06
6 109.47 0.000631302
---------------- Step 1265000 ----- CPU = 4196.9885 (sec) ----------------
TotEng = -3317.4314 KinEng = 692.5194 Temp = 319.7145
PotEng = -4009.9507 E_bond = 0.0599 E_angle = 5.8964
E_dihed = 1.5204 E_impro = 0.0000 E_vdwl = 696.2283
E_coul = 14797.1459 E_long = -19510.8016 Press = -1180.5719
Volume = 10843.3225
SHAKE stats (type/ave/delta) on step 1270000
2 1.09005 3.32452e-06
4 0.945041 0
5 1.00004 1.23018e-05
6 109.47 0.00132588
---------------- Step 1270000 ----- CPU = 4212.2533 (sec) ----------------
TotEng = -3354.0268 KinEng = 644.7746 Temp = 297.6723
PotEng = -3998.8014 E_bond = 0.2350 E_angle = 3.7200
E_dihed = 0.1696 E_impro = 0.0000 E_vdwl = 795.9048
E_coul = 14713.7330 E_long = -19512.5638 Press = 755.5971
Volume = 10779.9053
SHAKE stats (type/ave/delta) on step 1275000
2 1.09012 1.22915e-06
4 0.945106 0
5 1.00011 4.27305e-06
6 109.47 0.000381594
---------------- Step 1275000 ----- CPU = 4227.4729 (sec) ----------------
TotEng = -3339.5825 KinEng = 663.3894 Temp = 306.2662
PotEng = -4002.9719 E_bond = 0.2896 E_angle = 1.4150
E_dihed = 0.1048 E_impro = 0.0000 E_vdwl = 762.9918
E_coul = 14744.6096 E_long = -19512.3827 Press = 51.3486
Volume = 10876.8331
SHAKE stats (type/ave/delta) on step 1280000
2 1.08993 1.10275e-07
4 0.944938 0
5 0.999935 3.61685e-06
6 109.47 0.000349043
---------------- Step 1280000 ----- CPU = 4244.5302 (sec) ----------------
TotEng = -3327.3115 KinEng = 639.4149 Temp = 295.1979
PotEng = -3966.7264 E_bond = 0.8477 E_angle = 4.1561
E_dihed = 0.2279 E_impro = 0.0000 E_vdwl = 727.7035
E_coul = 14809.3814 E_long = -19509.0429 Press = -539.7441
Volume = 10932.8841
SHAKE stats (type/ave/delta) on step 1285000
2 1.08998 1.33599e-07
4 0.94498 0
5 0.999979 3.53295e-06
6 109.47 0.000381119
---------------- Step 1285000 ----- CPU = 4261.8270 (sec) ----------------
TotEng = -3309.7965 KinEng = 681.8449 Temp = 314.7865
PotEng = -3991.6414 E_bond = 0.4160 E_angle = 3.3326
E_dihed = 0.3573 E_impro = 0.0000 E_vdwl = 699.4438
E_coul = 14815.9830 E_long = -19511.1742 Press = -1412.7923
Volume = 11013.2291
SHAKE stats (type/ave/delta) on step 1290000
2 1.09007 5.1326e-07
4 0.94506 0
5 1.00006 8.5538e-06
6 109.47 0.000485333
---------------- Step 1290000 ----- CPU = 4279.0419 (sec) ----------------
TotEng = -3286.5769 KinEng = 651.0955 Temp = 300.5905
PotEng = -3937.6724 E_bond = 0.5045 E_angle = 2.5481
E_dihed = 1.2859 E_impro = 0.0000 E_vdwl = 744.1147
E_coul = 14825.3852 E_long = -19511.5109 Press = -115.0227
Volume = 11103.2531
SHAKE stats (type/ave/delta) on step 1295000
2 1.08984 9.5923e-07
4 0.94486 0
5 0.999851 4.201e-06
6 109.47 0.000424283
---------------- Step 1295000 ----- CPU = 4295.9445 (sec) ----------------
TotEng = -3360.6946 KinEng = 607.9673 Temp = 280.6795
PotEng = -3968.6618 E_bond = 0.0711 E_angle = 2.1179
E_dihed = 1.3436 E_impro = 0.0000 E_vdwl = 782.3572
E_coul = 14757.2147 E_long = -19511.7664 Press = 237.2891
Volume = 10939.0622
SHAKE stats (type/ave/delta) on step 1300000
2 1.09 8.10765e-08
4 0.945 0
5 1 3.46997e-06
6 109.47 0.000328789
---------------- Step 1300000 ----- CPU = 4313.0608 (sec) ----------------
TotEng = -3292.9692 KinEng = 652.6199 Temp = 301.2942
PotEng = -3945.5891 E_bond = 0.0114 E_angle = 4.0290
E_dihed = 0.3009 E_impro = 0.0000 E_vdwl = 711.2669
E_coul = 14847.0658 E_long = -19508.2631 Press = -937.9886
Volume = 11111.8658
SHAKE stats (type/ave/delta) on step 1305000
2 1.08992 1.99337e-07
4 0.944929 1.55431e-15
5 0.999925 4.63987e-06
6 109.47 0.000447061
---------------- Step 1305000 ----- CPU = 4330.3516 (sec) ----------------
TotEng = -3329.5120 KinEng = 639.3403 Temp = 295.1634
PotEng = -3968.8523 E_bond = 0.5207 E_angle = 3.2695
E_dihed = 0.0771 E_impro = 0.0000 E_vdwl = 773.8483
E_coul = 14766.5800 E_long = -19513.1478 Press = -62.8292
Volume = 11190.0635
SHAKE stats (type/ave/delta) on step 1310000
2 1.08996 2.7475e-07
4 0.944966 0
5 0.999964 4.62268e-06
6 109.47 0.0003615
---------------- Step 1310000 ----- CPU = 4347.7385 (sec) ----------------
TotEng = -3345.9710 KinEng = 635.8105 Temp = 293.5338
PotEng = -3981.7815 E_bond = 0.0958 E_angle = 6.7976
E_dihed = 0.1157 E_impro = 0.0000 E_vdwl = 792.7906
E_coul = 14731.6454 E_long = -19513.2265 Press = 538.5291
Volume = 11018.6303
SHAKE stats (type/ave/delta) on step 1315000
2 1.08994 8.09638e-07
4 0.944946 0
5 0.999944 4.06715e-06
6 109.47 0.000408182
---------------- Step 1315000 ----- CPU = 4364.7805 (sec) ----------------
TotEng = -3249.2563 KinEng = 667.4977 Temp = 308.1628
PotEng = -3916.7540 E_bond = 0.2753 E_angle = 5.4248
E_dihed = 0.1912 E_impro = 0.0000 E_vdwl = 743.4788
E_coul = 14845.3627 E_long = -19511.4869 Press = 398.7626
Volume = 10941.3865
SHAKE stats (type/ave/delta) on step 1320000
2 1.09 2.49049e-07
4 0.945002 0
5 1 4.61368e-06
6 109.47 0.000476868
---------------- Step 1320000 ----- CPU = 4381.5448 (sec) ----------------
TotEng = -3341.9017 KinEng = 639.8268 Temp = 295.3880
PotEng = -3981.7285 E_bond = 1.4238 E_angle = 4.5686
E_dihed = 1.5789 E_impro = 0.0000 E_vdwl = 703.0048
E_coul = 14820.1874 E_long = -19512.4919 Press = -1583.4236
Volume = 11164.2960
SHAKE stats (type/ave/delta) on step 1325000
2 1.08996 1.64601e-06
4 0.944969 0
5 0.999969 1.19193e-05
6 109.47 0.000934042
---------------- Step 1325000 ----- CPU = 4398.0755 (sec) ----------------
TotEng = -3312.6059 KinEng = 680.6177 Temp = 314.2199
PotEng = -3993.2236 E_bond = 0.5983 E_angle = 3.6581
E_dihed = 1.3102 E_impro = 0.0000 E_vdwl = 810.0835
E_coul = 14702.6151 E_long = -19511.4888 Press = 542.9704
Volume = 11001.0002
SHAKE stats (type/ave/delta) on step 1330000
2 1.09009 2.15071e-06
4 0.945078 0
5 1.00008 6.44079e-06
6 109.47 0.000484171
---------------- Step 1330000 ----- CPU = 4414.7991 (sec) ----------------
TotEng = -3320.0241 KinEng = 678.9788 Temp = 313.4633
PotEng = -3999.0028 E_bond = 0.4529 E_angle = 1.6625
E_dihed = 0.0884 E_impro = 0.0000 E_vdwl = 785.8691
E_coul = 14725.7948 E_long = -19512.8705 Press = 497.8118
Volume = 10810.0197
SHAKE stats (type/ave/delta) on step 1335000
2 1.09002 5.11293e-07
4 0.945017 0
5 1.00002 7.00015e-06
6 109.47 0.000701367
---------------- Step 1335000 ----- CPU = 4431.5764 (sec) ----------------
TotEng = -3346.6344 KinEng = 628.6727 Temp = 290.2385
PotEng = -3975.3071 E_bond = 0.5108 E_angle = 4.2151
E_dihed = 1.5910 E_impro = 0.0000 E_vdwl = 765.2717
E_coul = 14766.7463 E_long = -19513.6421 Press = -187.2133
Volume = 11058.6043
SHAKE stats (type/ave/delta) on step 1340000
2 1.09013 2.01836e-07
4 0.945115 0
5 1.00012 4.20579e-06
6 109.47 0.000384135
---------------- Step 1340000 ----- CPU = 4447.9709 (sec) ----------------
TotEng = -3379.6473 KinEng = 667.1140 Temp = 307.9857
PotEng = -4046.7613 E_bond = 0.5782 E_angle = 5.1320
E_dihed = 0.3365 E_impro = 0.0000 E_vdwl = 746.0514
E_coul = 14713.8993 E_long = -19512.7587 Press = -1040.7709
Volume = 11032.1502
SHAKE stats (type/ave/delta) on step 1345000
2 1.09007 1.28196e-06
4 0.945057 0
5 1.00006 1.67316e-05
6 109.47 0.00133545
---------------- Step 1345000 ----- CPU = 4465.2698 (sec) ----------------
TotEng = -3343.7795 KinEng = 648.6506 Temp = 299.4617
PotEng = -3992.4301 E_bond = 0.1684 E_angle = 1.6593
E_dihed = 0.4351 E_impro = 0.0000 E_vdwl = 737.0015
E_coul = 14778.8537 E_long = -19510.5481 Press = -648.6633
Volume = 11012.2338
SHAKE stats (type/ave/delta) on step 1350000
2 1.08994 1.49856e-06
4 0.944946 0
5 0.999943 7.90197e-06
6 109.47 0.000648912
---------------- Step 1350000 ----- CPU = 4481.8588 (sec) ----------------
TotEng = -3335.5277 KinEng = 656.5740 Temp = 303.1197
PotEng = -3992.1016 E_bond = 0.4678 E_angle = 3.2575
E_dihed = 0.6200 E_impro = 0.0000 E_vdwl = 804.2716
E_coul = 14711.4991 E_long = -19512.2175 Press = 887.8891
Volume = 10938.6673
SHAKE stats (type/ave/delta) on step 1355000
2 1.08988 1.26019e-07
4 0.944895 0
5 0.99989 4.2558e-06
6 109.47 0.000375147
---------------- Step 1355000 ----- CPU = 4498.5783 (sec) ----------------
TotEng = -3274.7270 KinEng = 645.3893 Temp = 297.9560
PotEng = -3920.1163 E_bond = 0.5614 E_angle = 1.7896
E_dihed = 1.1020 E_impro = 0.0000 E_vdwl = 762.4661
E_coul = 14826.1755 E_long = -19512.2109 Press = 475.7372
Volume = 10999.0791
SHAKE stats (type/ave/delta) on step 1360000
2 1.09002 2.07039e-06
4 0.945014 0
5 1.00002 5.22601e-06
6 109.47 0.000569496
---------------- Step 1360000 ----- CPU = 4515.5054 (sec) ----------------
TotEng = -3336.4621 KinEng = 630.7791 Temp = 291.2110
PotEng = -3967.2412 E_bond = 0.5600 E_angle = 2.6657
E_dihed = 0.6278 E_impro = 0.0000 E_vdwl = 750.9996
E_coul = 14790.6575 E_long = -19512.7517 Press = -529.0266
Volume = 11257.8501
SHAKE stats (type/ave/delta) on step 1365000
2 1.08991 2.37986e-06
4 0.944919 0
5 0.999916 6.11161e-06
6 109.47 0.000629377
---------------- Step 1365000 ----- CPU = 4532.4707 (sec) ----------------
TotEng = -3371.2948 KinEng = 640.6440 Temp = 295.7653
PotEng = -4011.9389 E_bond = 0.2083 E_angle = 2.2509
E_dihed = 0.6433 E_impro = 0.0000 E_vdwl = 771.5768
E_coul = 14724.9144 E_long = -19511.5326 Press = -163.9446
Volume = 11037.3395
SHAKE stats (type/ave/delta) on step 1370000
2 1.09004 2.09123e-07
4 0.945033 0
5 1.00004 3.72823e-06
6 109.47 0.000395174
---------------- Step 1370000 ----- CPU = 4549.3568 (sec) ----------------
TotEng = -3371.1083 KinEng = 637.4177 Temp = 294.2758
PotEng = -4008.5260 E_bond = 0.5209 E_angle = 2.5176
E_dihed = 1.7553 E_impro = 0.0000 E_vdwl = 787.5859
E_coul = 14709.7804 E_long = -19510.6861 Press = 473.6130
Volume = 10909.3442
SHAKE stats (type/ave/delta) on step 1375000
2 1.08993 2.94153e-06
4 0.94494 0
5 0.999938 1.03332e-05
6 109.47 0.00128791
---------------- Step 1375000 ----- CPU = 4566.1073 (sec) ----------------
TotEng = -3376.3117 KinEng = 627.3979 Temp = 289.6500
PotEng = -4003.7095 E_bond = 1.0980 E_angle = 2.8043
E_dihed = 2.1035 E_impro = 0.0000 E_vdwl = 724.4394
E_coul = 14777.4704 E_long = -19511.6251 Press = -573.2851
Volume = 10849.4711
SHAKE stats (type/ave/delta) on step 1380000
2 1.09002 1.07135e-06
4 0.945018 0
5 1.00002 8.43701e-06
6 109.47 0.000660947
---------------- Step 1380000 ----- CPU = 4581.5782 (sec) ----------------
TotEng = -3305.0042 KinEng = 664.6208 Temp = 306.8346
PotEng = -3969.6249 E_bond = 0.2277 E_angle = 3.5079
E_dihed = 1.9744 E_impro = 0.0000 E_vdwl = 798.6114
E_coul = 14739.7758 E_long = -19513.7221 Press = 633.0909
Volume = 11138.7893
SHAKE stats (type/ave/delta) on step 1385000
2 1.09011 1.81331e-08
4 0.945095 0
5 1.0001 3.51298e-06
6 109.47 0.000352294
---------------- Step 1385000 ----- CPU = 4597.6372 (sec) ----------------
TotEng = -3336.5212 KinEng = 655.6242 Temp = 302.6812
PotEng = -3992.1453 E_bond = 0.1235 E_angle = 4.9787
E_dihed = 0.4289 E_impro = 0.0000 E_vdwl = 722.7586
E_coul = 14791.9395 E_long = -19512.3745 Press = -976.7929
Volume = 11060.4769
SHAKE stats (type/ave/delta) on step 1390000
2 1.08994 5.10765e-07
4 0.94495 0
5 0.999948 4.40646e-06
6 109.47 0.00037591
---------------- Step 1390000 ----- CPU = 4613.3327 (sec) ----------------
TotEng = -3360.9543 KinEng = 637.1477 Temp = 294.1512
PotEng = -3998.1020 E_bond = 1.1549 E_angle = 3.1026
E_dihed = 0.5695 E_impro = 0.0000 E_vdwl = 845.1154
E_coul = 14663.3461 E_long = -19511.3905 Press = 1001.8318
Volume = 11140.8267
SHAKE stats (type/ave/delta) on step 1395000
2 1.09004 1.0946e-06
4 0.945035 0
5 1.00004 5.15001e-06
6 109.47 0.000470357
---------------- Step 1395000 ----- CPU = 4629.4712 (sec) ----------------
TotEng = -3419.0157 KinEng = 617.7439 Temp = 285.1931
PotEng = -4036.7597 E_bond = 2.0720 E_angle = 3.3480
E_dihed = 0.6107 E_impro = 0.0000 E_vdwl = 805.6505
E_coul = 14658.9929 E_long = -19507.4339 Press = 34.8216
Volume = 11276.8955
SHAKE stats (type/ave/delta) on step 1400000
2 1.08997 2.28824e-06
4 0.944976 0
5 0.999974 8.33078e-06
6 109.47 0.000972715
---------------- Step 1400000 ----- CPU = 4644.8923 (sec) ----------------
TotEng = -3363.0783 KinEng = 640.6159 Temp = 295.7523
PotEng = -4003.6942 E_bond = 0.1921 E_angle = 6.4768
E_dihed = 0.4797 E_impro = 0.0000 E_vdwl = 821.9320
E_coul = 14679.4333 E_long = -19512.2081 Press = 1241.4700
Volume = 10854.3208
SHAKE stats (type/ave/delta) on step 1405000
2 1.08997 1.04288e-06
4 0.94497 0
5 0.999969 4.28725e-06
6 109.47 0.000412047
---------------- Step 1405000 ----- CPU = 4661.2498 (sec) ----------------
TotEng = -3315.5194 KinEng = 684.1495 Temp = 315.8504
PotEng = -3999.6689 E_bond = 0.3572 E_angle = 4.6211
E_dihed = 1.3301 E_impro = 0.0000 E_vdwl = 798.0987
E_coul = 14707.4291 E_long = -19511.5052 Press = 859.0172
Volume = 10826.2554
SHAKE stats (type/ave/delta) on step 1410000
2 1.09003 2.00879e-06
4 0.945026 0
5 1.00003 4.59575e-06
6 109.47 0.000519838
---------------- Step 1410000 ----- CPU = 4678.3209 (sec) ----------------
TotEng = -3404.7531 KinEng = 642.6307 Temp = 296.6825
PotEng = -4047.3838 E_bond = 0.4631 E_angle = 3.1914
E_dihed = 0.2133 E_impro = 0.0000 E_vdwl = 794.9710
E_coul = 14666.2760 E_long = -19512.4986 Press = 100.5795
Volume = 10968.4983
SHAKE stats (type/ave/delta) on step 1415000
2 1.08999 1.64442e-06
4 0.944993 0
5 0.999993 5.80841e-06
6 109.47 0.00038092
---------------- Step 1415000 ----- CPU = 4695.4253 (sec) ----------------
TotEng = -3345.7258 KinEng = 632.4381 Temp = 291.9769
PotEng = -3978.1639 E_bond = 1.0650 E_angle = 2.9360
E_dihed = 1.5773 E_impro = 0.0000 E_vdwl = 685.8524
E_coul = 14841.6432 E_long = -19511.2378 Press = -1706.1382
Volume = 11079.7242
SHAKE stats (type/ave/delta) on step 1420000
2 1.09001 5.50219e-07
4 0.945009 0
5 1.00001 4.98462e-06
6 109.47 0.000451165
---------------- Step 1420000 ----- CPU = 4712.6024 (sec) ----------------
TotEng = -3344.9999 KinEng = 647.7443 Temp = 299.0433
PotEng = -3992.7442 E_bond = 0.0642 E_angle = 4.6223
E_dihed = 0.2127 E_impro = 0.0000 E_vdwl = 753.9884
E_coul = 14758.5738 E_long = -19510.2056 Press = -289.0799
Volume = 11004.3737
SHAKE stats (type/ave/delta) on step 1425000
2 1.09003 1.80726e-06
4 0.945025 0
5 1.00003 6.13671e-06
6 109.47 0.000527727
---------------- Step 1425000 ----- CPU = 4729.7382 (sec) ----------------
TotEng = -3398.5093 KinEng = 620.2411 Temp = 286.3459
PotEng = -4018.7505 E_bond = 0.0324 E_angle = 2.8965
E_dihed = 0.3318 E_impro = 0.0000 E_vdwl = 770.5055
E_coul = 14718.5696 E_long = -19511.0862 Press = -561.3880
Volume = 11186.0265
SHAKE stats (type/ave/delta) on step 1430000
2 1.09003 8.6165e-07
4 0.945029 7.77156e-16
5 1.00003 5.7192e-06
6 109.47 0.000526035
---------------- Step 1430000 ----- CPU = 4746.8009 (sec) ----------------
TotEng = -3356.6903 KinEng = 669.6625 Temp = 309.1622
PotEng = -4026.3527 E_bond = 0.0916 E_angle = 2.4124
E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 732.1952
E_coul = 14748.5595 E_long = -19509.8988 Press = -595.0717
Volume = 10785.5005
SHAKE stats (type/ave/delta) on step 1435000
2 1.09 1.42764e-06
4 0.944999 0
5 0.999999 6.64548e-06
6 109.47 0.000503661
---------------- Step 1435000 ----- CPU = 4763.6879 (sec) ----------------
TotEng = -3345.4282 KinEng = 670.1845 Temp = 309.4032
PotEng = -4015.6127 E_bond = 0.0599 E_angle = 3.5726
E_dihed = 1.4346 E_impro = 0.0000 E_vdwl = 760.5222
E_coul = 14729.8810 E_long = -19511.0831 Press = -600.7473
Volume = 11189.1967
SHAKE stats (type/ave/delta) on step 1440000
2 1.09004 3.7609e-06
4 0.945031 0
5 1.00003 1.47746e-05
6 109.47 0.001204
---------------- Step 1440000 ----- CPU = 4780.8780 (sec) ----------------
TotEng = -3341.7076 KinEng = 656.7635 Temp = 303.2072
PotEng = -3998.4711 E_bond = 0.1697 E_angle = 4.2483
E_dihed = 0.1342 E_impro = 0.0000 E_vdwl = 771.6964
E_coul = 14735.6977 E_long = -19510.4174 Press = -191.5527
Volume = 11119.0557
SHAKE stats (type/ave/delta) on step 1445000
2 1.08999 1.07887e-06
4 0.944994 0
5 0.999994 5.31636e-06
6 109.47 0.000479929
---------------- Step 1445000 ----- CPU = 4798.0940 (sec) ----------------
TotEng = -3371.1122 KinEng = 665.2115 Temp = 307.1074
PotEng = -4036.3237 E_bond = 0.3103 E_angle = 4.5777
E_dihed = 0.9364 E_impro = 0.0000 E_vdwl = 762.2858
E_coul = 14708.5166 E_long = -19512.9506 Press = -828.3593
Volume = 11248.2110
SHAKE stats (type/ave/delta) on step 1450000
2 1.09 2.67007e-06
4 0.945005 0
5 1.00001 6.90451e-06
6 109.47 0.000819737
---------------- Step 1450000 ----- CPU = 4815.4791 (sec) ----------------
TotEng = -3308.0790 KinEng = 665.5100 Temp = 307.2452
PotEng = -3973.5891 E_bond = 0.3670 E_angle = 4.5005
E_dihed = 0.3938 E_impro = 0.0000 E_vdwl = 764.8526
E_coul = 14766.5780 E_long = -19510.2810 Press = 533.9428
Volume = 10839.2006
SHAKE stats (type/ave/delta) on step 1455000
2 1.09003 5.61628e-07
4 0.945028 0
5 1.00003 5.76872e-06
6 109.47 0.000836016
---------------- Step 1455000 ----- CPU = 4832.8040 (sec) ----------------
TotEng = -3297.2017 KinEng = 653.9874 Temp = 301.9255
PotEng = -3951.1890 E_bond = 0.6270 E_angle = 3.4857
E_dihed = 0.3373 E_impro = 0.0000 E_vdwl = 792.5570
E_coul = 14763.6925 E_long = -19511.8885 Press = 951.0951
Volume = 10953.7259
SHAKE stats (type/ave/delta) on step 1460000
2 1.08993 2.94603e-07
4 0.944936 0
5 0.999933 6.06437e-06
6 109.47 0.000530265
---------------- Step 1460000 ----- CPU = 4849.6527 (sec) ----------------
TotEng = -3331.7842 KinEng = 661.7823 Temp = 305.5242
PotEng = -3993.5664 E_bond = 0.6018 E_angle = 5.2940
E_dihed = 0.8517 E_impro = 0.0000 E_vdwl = 735.2476
E_coul = 14774.7236 E_long = -19510.2851 Press = -562.3979
Volume = 10970.4133
SHAKE stats (type/ave/delta) on step 1465000
2 1.09004 3.18131e-06
4 0.945036 0
5 1.00004 1.80921e-05
6 109.47 0.00120323
---------------- Step 1465000 ----- CPU = 4867.3160 (sec) ----------------
TotEng = -3298.3576 KinEng = 668.0210 Temp = 308.4044
PotEng = -3966.3786 E_bond = 0.4990 E_angle = 2.6659
E_dihed = 0.0362 E_impro = 0.0000 E_vdwl = 707.4518
E_coul = 14835.8719 E_long = -19512.9033 Press = -435.1963
Volume = 10795.1483
SHAKE stats (type/ave/delta) on step 1470000
2 1.09004 2.53524e-07
4 0.945034 0
5 1.00004 4.38356e-06
6 109.47 0.00035154
---------------- Step 1470000 ----- CPU = 4884.6512 (sec) ----------------
TotEng = -3364.9706 KinEng = 678.2042 Temp = 313.1057
PotEng = -4043.1749 E_bond = 0.1380 E_angle = 3.3396
E_dihed = 3.6290 E_impro = 0.0000 E_vdwl = 785.3865
E_coul = 14676.1706 E_long = -19511.8387 Press = 23.5872
Volume = 10886.5849
SHAKE stats (type/ave/delta) on step 1475000
2 1.08999 1.77067e-06
4 0.944989 0
5 0.99999 8.82264e-06
6 109.47 0.000814072
---------------- Step 1475000 ----- CPU = 4902.0756 (sec) ----------------
TotEng = -3330.0737 KinEng = 661.5195 Temp = 305.4029
PotEng = -3991.5932 E_bond = 1.3434 E_angle = 4.5130
E_dihed = 1.0185 E_impro = 0.0000 E_vdwl = 776.5688
E_coul = 14735.4676 E_long = -19510.5045 Press = 354.3796
Volume = 11018.4910
SHAKE stats (type/ave/delta) on step 1480000
2 1.09002 2.23011e-06
4 0.945016 0
5 1.00002 1.10681e-05
6 109.47 0.00106556
---------------- Step 1480000 ----- CPU = 4919.1346 (sec) ----------------
TotEng = -3387.1743 KinEng = 644.1622 Temp = 297.3896
PotEng = -4031.3365 E_bond = 0.5999 E_angle = 4.7436
E_dihed = 0.1400 E_impro = 0.0000 E_vdwl = 766.0203
E_coul = 14706.2320 E_long = -19509.0722 Press = -100.0568
Volume = 10844.5646
SHAKE stats (type/ave/delta) on step 1485000
2 1.09004 3.32366e-06
4 0.945036 0
5 1.00004 8.15329e-06
6 109.47 0.000672061
---------------- Step 1485000 ----- CPU = 4936.2411 (sec) ----------------
TotEng = -3347.3696 KinEng = 652.9891 Temp = 301.4647
PotEng = -4000.3587 E_bond = 0.5612 E_angle = 3.6763
E_dihed = 0.7914 E_impro = 0.0000 E_vdwl = 800.8070
E_coul = 14705.1478 E_long = -19511.3424 Press = 711.9240
Volume = 10890.2181
SHAKE stats (type/ave/delta) on step 1490000
2 1.09008 1.10374e-06
4 0.945069 0
5 1.00007 8.40975e-06
6 109.47 0.000710973
---------------- Step 1490000 ----- CPU = 4953.6271 (sec) ----------------
TotEng = -3330.0096 KinEng = 673.4195 Temp = 310.8967
PotEng = -4003.4291 E_bond = 0.7807 E_angle = 5.7890
E_dihed = 1.2407 E_impro = 0.0000 E_vdwl = 717.7929
E_coul = 14782.8979 E_long = -19511.9303 Press = -1124.5857
Volume = 11019.9101
SHAKE stats (type/ave/delta) on step 1495000
2 1.09 1.27613e-06
4 0.945004 0
5 1 8.03862e-06
6 109.47 0.000478975
---------------- Step 1495000 ----- CPU = 4971.0772 (sec) ----------------
TotEng = -3340.4628 KinEng = 689.0498 Temp = 318.1127
PotEng = -4029.5126 E_bond = 1.4426 E_angle = 1.7661
E_dihed = 0.4919 E_impro = 0.0000 E_vdwl = 807.7765
E_coul = 14669.8743 E_long = -19510.8641 Press = 705.7548
Volume = 10785.2964
SHAKE stats (type/ave/delta) on step 1500000
2 1.09 2.6619e-07
4 0.945004 0
5 1 6.70489e-06
6 109.47 0.000606729
---------------- Step 1500000 ----- CPU = 4988.0746 (sec) ----------------
TotEng = -3357.5716 KinEng = 658.0766 Temp = 303.8134
PotEng = -4015.6482 E_bond = 0.0480 E_angle = 4.5279
E_dihed = 1.3284 E_impro = 0.0000 E_vdwl = 705.8331
E_coul = 14784.2653 E_long = -19511.6509 Press = -1481.5557
Volume = 11123.9014
SHAKE stats (type/ave/delta) on step 1505000
2 1.08993 4.56309e-07
4 0.944938 0
5 0.999935 3.86808e-06
6 109.47 0.000390133
---------------- Step 1505000 ----- CPU = 5004.1950 (sec) ----------------
TotEng = -3326.6485 KinEng = 624.5387 Temp = 288.3300
PotEng = -3951.1873 E_bond = 0.1192 E_angle = 5.8887
E_dihed = 1.4379 E_impro = 0.0000 E_vdwl = 762.2533
E_coul = 14791.0006 E_long = -19511.8869 Press = 138.7611
Volume = 10956.6247
SHAKE stats (type/ave/delta) on step 1510000
2 1.09003 3.89446e-07
4 0.945024 0
5 1.00003 5.38752e-06
6 109.47 0.000575378
---------------- Step 1510000 ----- CPU = 5020.3084 (sec) ----------------
TotEng = -3356.5624 KinEng = 649.6104 Temp = 299.9048
PotEng = -4006.1728 E_bond = 0.4267 E_angle = 3.2960
E_dihed = 0.1167 E_impro = 0.0000 E_vdwl = 784.7261
E_coul = 14717.7689 E_long = -19512.5072 Press = 383.1598
Volume = 10920.8748
SHAKE stats (type/ave/delta) on step 1515000
2 1.08986 5.79269e-07
4 0.944878 0
5 0.999872 4.34952e-06
6 109.47 0.000371935
---------------- Step 1515000 ----- CPU = 5036.3683 (sec) ----------------
TotEng = -3311.4013 KinEng = 672.9869 Temp = 310.6970
PotEng = -3984.3882 E_bond = 0.8598 E_angle = 5.3212
E_dihed = 1.3753 E_impro = 0.0000 E_vdwl = 771.2639
E_coul = 14750.1950 E_long = -19513.4033 Press = 354.2624
Volume = 10826.0797
SHAKE stats (type/ave/delta) on step 1520000
2 1.08996 6.15353e-07
4 0.944965 0
5 0.999964 5.63646e-06
6 109.47 0.000490335
---------------- Step 1520000 ----- CPU = 5052.5286 (sec) ----------------
TotEng = -3362.1391 KinEng = 659.1127 Temp = 304.2917
PotEng = -4021.2518 E_bond = 0.1670 E_angle = 4.4238
E_dihed = 1.4245 E_impro = 0.0000 E_vdwl = 812.7367
E_coul = 14670.8368 E_long = -19510.8406 Press = 1038.5509
Volume = 10805.5770
SHAKE stats (type/ave/delta) on step 1525000
2 1.08999 1.77472e-06
4 0.944992 0
5 0.999991 5.68833e-06
6 109.47 0.000519422
---------------- Step 1525000 ----- CPU = 5068.1042 (sec) ----------------
TotEng = -3352.3694 KinEng = 649.5328 Temp = 299.8690
PotEng = -4001.9022 E_bond = 0.3882 E_angle = 7.2478
E_dihed = 0.9159 E_impro = 0.0000 E_vdwl = 747.2542
E_coul = 14752.7180 E_long = -19510.4263 Press = -258.7759
Volume = 10896.2845
SHAKE stats (type/ave/delta) on step 1530000
2 1.08999 2.44445e-06
4 0.944992 0
5 0.999993 4.08206e-06
6 109.47 0.000514576
---------------- Step 1530000 ----- CPU = 5084.9562 (sec) ----------------
TotEng = -3359.0809 KinEng = 631.7198 Temp = 291.6453
PotEng = -3990.8007 E_bond = 0.3683 E_angle = 4.5633
E_dihed = 1.1730 E_impro = 0.0000 E_vdwl = 744.4486
E_coul = 14769.6772 E_long = -19511.0311 Press = -499.9561
Volume = 11140.8415
SHAKE stats (type/ave/delta) on step 1535000
2 1.08999 4.12738e-07
4 0.944994 0
5 0.999995 3.84578e-06
6 109.47 0.00036088
---------------- Step 1535000 ----- CPU = 5101.9893 (sec) ----------------
TotEng = -3347.3954 KinEng = 636.7839 Temp = 293.9832
PotEng = -3984.1793 E_bond = 2.2573 E_angle = 2.3546
E_dihed = 2.2874 E_impro = 0.0000 E_vdwl = 789.3181
E_coul = 14731.6054 E_long = -19512.0021 Press = 215.8477
Volume = 10959.7521
SHAKE stats (type/ave/delta) on step 1540000
2 1.09005 2.12023e-06
4 0.945044 0
5 1.00005 8.88747e-06
6 109.47 0.000822795
---------------- Step 1540000 ----- CPU = 5118.5530 (sec) ----------------
TotEng = -3321.0530 KinEng = 668.9883 Temp = 308.8510
PotEng = -3990.0412 E_bond = 0.5671 E_angle = 2.9386
E_dihed = 0.1711 E_impro = 0.0000 E_vdwl = 776.9020
E_coul = 14740.9206 E_long = -19511.5406 Press = 159.0924
Volume = 11096.1847
SHAKE stats (type/ave/delta) on step 1545000
2 1.08988 1.89029e-06
4 0.944895 0
5 0.99989 6.67236e-06
6 109.47 0.000724623
---------------- Step 1545000 ----- CPU = 5135.5796 (sec) ----------------
TotEng = -3349.7184 KinEng = 653.9314 Temp = 301.8997
PotEng = -4003.6498 E_bond = 0.0282 E_angle = 2.3169
E_dihed = 0.1166 E_impro = 0.0000 E_vdwl = 815.2879
E_coul = 14690.3978 E_long = -19511.7973 Press = 920.7949
Volume = 10992.8621
SHAKE stats (type/ave/delta) on step 1550000
2 1.08996 2.27753e-06
4 0.944972 7.77156e-16
5 0.999966 9.54065e-06
6 109.47 0.000783414
---------------- Step 1550000 ----- CPU = 5152.9222 (sec) ----------------
TotEng = -3329.6839 KinEng = 655.3843 Temp = 302.5704
PotEng = -3985.0682 E_bond = 0.2091 E_angle = 2.8091
E_dihed = 0.0740 E_impro = 0.0000 E_vdwl = 762.6817
E_coul = 14759.9800 E_long = -19510.8221 Press = -200.4377
Volume = 11100.1570
SHAKE stats (type/ave/delta) on step 1555000
2 1.0901 6.56419e-07
4 0.945082 0
5 1.00009 5.8052e-06
6 109.47 0.000489048
---------------- Step 1555000 ----- CPU = 5170.5735 (sec) ----------------
TotEng = -3314.6086 KinEng = 645.2326 Temp = 297.8837
PotEng = -3959.8412 E_bond = 0.0367 E_angle = 2.5868
E_dihed = 0.7841 E_impro = 0.0000 E_vdwl = 812.2033
E_coul = 14732.6057 E_long = -19508.0578 Press = 548.9424
Volume = 11241.3404
SHAKE stats (type/ave/delta) on step 1560000
2 1.0901 3.96821e-06
4 0.945086 0
5 1.00009 1.03107e-05
6 109.47 0.000651399
---------------- Step 1560000 ----- CPU = 5188.0340 (sec) ----------------
TotEng = -3367.9175 KinEng = 636.2696 Temp = 293.7458
PotEng = -4004.1870 E_bond = 0.1138 E_angle = 4.4702
E_dihed = 1.2103 E_impro = 0.0000 E_vdwl = 714.4289
E_coul = 14787.2105 E_long = -19511.6206 Press = -1240.1552
Volume = 11001.1893
SHAKE stats (type/ave/delta) on step 1565000
2 1.09006 7.0968e-07
4 0.945055 0
5 1.00006 6.13396e-06
6 109.47 0.000498819
---------------- Step 1565000 ----- CPU = 5205.0310 (sec) ----------------
TotEng = -3394.4147 KinEng = 648.1403 Temp = 299.2261
PotEng = -4042.5550 E_bond = 0.3180 E_angle = 2.4041
E_dihed = 1.0388 E_impro = 0.0000 E_vdwl = 811.7877
E_coul = 14651.4709 E_long = -19509.5745 Press = 835.1614
Volume = 10763.1207
SHAKE stats (type/ave/delta) on step 1570000
2 1.08984 1.11103e-06
4 0.944863 0
5 0.999856 7.34246e-06
6 109.47 0.000685819
---------------- Step 1570000 ----- CPU = 5222.0938 (sec) ----------------
TotEng = -3274.2840 KinEng = 701.9707 Temp = 324.0779
PotEng = -3976.2547 E_bond = 0.3692 E_angle = 6.2032
E_dihed = 0.7305 E_impro = 0.0000 E_vdwl = 763.4079
E_coul = 14764.7971 E_long = -19511.7627 Press = 235.8734
Volume = 10924.3217
SHAKE stats (type/ave/delta) on step 1575000
2 1.08994 6.37307e-06
4 0.94495 0
5 0.999948 1.52975e-05
6 109.47 0.00142953
---------------- Step 1575000 ----- CPU = 5239.5471 (sec) ----------------
TotEng = -3359.6749 KinEng = 633.2036 Temp = 292.3303
PotEng = -3992.8785 E_bond = 0.2324 E_angle = 3.5638
E_dihed = 0.0389 E_impro = 0.0000 E_vdwl = 728.4018
E_coul = 14786.1559 E_long = -19511.2713 Press = -1080.7124
Volume = 11154.6396
SHAKE stats (type/ave/delta) on step 1580000
2 1.08998 3.49438e-07
4 0.944982 0
5 0.999982 4.75616e-06
6 109.47 0.00041482
---------------- Step 1580000 ----- CPU = 5256.6838 (sec) ----------------
TotEng = -3311.2834 KinEng = 678.8945 Temp = 313.4244
PotEng = -3990.1779 E_bond = 1.0571 E_angle = 3.8654
E_dihed = 0.2461 E_impro = 0.0000 E_vdwl = 799.6578
E_coul = 14714.6395 E_long = -19509.6438 Press = 673.8405
Volume = 11073.8422
SHAKE stats (type/ave/delta) on step 1585000
2 1.09006 1.81753e-06
4 0.945049 0
5 1.00005 1.1571e-05
6 109.47 0.000897374
---------------- Step 1585000 ----- CPU = 5273.5998 (sec) ----------------
TotEng = -3288.1563 KinEng = 673.2831 Temp = 310.8337
PotEng = -3961.4394 E_bond = 0.4066 E_angle = 5.4528
E_dihed = 0.4085 E_impro = 0.0000 E_vdwl = 720.8861
E_coul = 14820.3724 E_long = -19508.9658 Press = -927.4179
Volume = 11071.9948
SHAKE stats (type/ave/delta) on step 1590000
2 1.09006 6.25667e-08
4 0.945053 0
5 1.00006 3.71206e-06
6 109.47 0.000338569
---------------- Step 1590000 ----- CPU = 5290.2741 (sec) ----------------
TotEng = -3268.5159 KinEng = 669.1437 Temp = 308.9227
PotEng = -3937.6596 E_bond = 2.2356 E_angle = 3.2959
E_dihed = 1.6050 E_impro = 0.0000 E_vdwl = 728.6985
E_coul = 14837.4876 E_long = -19510.9822 Press = -483.8740
Volume = 10988.3789
SHAKE stats (type/ave/delta) on step 1595000
2 1.09005 2.90893e-06
4 0.945045 0
5 1.00005 1.08055e-05
6 109.47 0.000970603
---------------- Step 1595000 ----- CPU = 5307.3021 (sec) ----------------
TotEng = -3415.5456 KinEng = 630.2480 Temp = 290.9658
PotEng = -4045.7935 E_bond = 0.1341 E_angle = 2.8348
E_dihed = 0.3901 E_impro = 0.0000 E_vdwl = 718.6158
E_coul = 14746.6582 E_long = -19514.4264 Press = -1474.4312
Volume = 11005.0703
SHAKE stats (type/ave/delta) on step 1600000
2 1.08986 1.3146e-06
4 0.944879 0
5 0.999874 1.04078e-05
6 109.47 0.000854068
---------------- Step 1600000 ----- CPU = 5323.8757 (sec) ----------------
TotEng = -3318.0703 KinEng = 642.1582 Temp = 296.4644
PotEng = -3960.2286 E_bond = 1.0943 E_angle = 3.9434
E_dihed = 0.2616 E_impro = 0.0000 E_vdwl = 789.7179
E_coul = 14754.9881 E_long = -19510.2338 Press = 108.0960
Volume = 11277.8324
SHAKE stats (type/ave/delta) on step 1605000
2 1.08995 7.13141e-07
4 0.944961 0
5 0.999958 4.44848e-06
6 109.47 0.000416084
---------------- Step 1605000 ----- CPU = 5340.6574 (sec) ----------------
TotEng = -3354.4063 KinEng = 645.9999 Temp = 298.2380
PotEng = -4000.4062 E_bond = 0.0353 E_angle = 4.9333
E_dihed = 1.1554 E_impro = 0.0000 E_vdwl = 805.6135
E_coul = 14699.3875 E_long = -19511.5311 Press = 677.9926
Volume = 10990.9982
SHAKE stats (type/ave/delta) on step 1610000
2 1.09002 3.15144e-06
4 0.945022 0
5 1.00002 1.40003e-05
6 109.47 0.00128645
---------------- Step 1610000 ----- CPU = 5357.8596 (sec) ----------------
TotEng = -3366.1967 KinEng = 626.7723 Temp = 289.3611
PotEng = -3992.9690 E_bond = 0.0239 E_angle = 4.1724
E_dihed = 0.7622 E_impro = 0.0000 E_vdwl = 786.1754
E_coul = 14725.9486 E_long = -19510.0515 Press = 329.3927
Volume = 10919.0335
SHAKE stats (type/ave/delta) on step 1615000
2 1.08994 3.28874e-06
4 0.94495 0
5 0.999947 9.23108e-06
6 109.47 0.00077618
---------------- Step 1615000 ----- CPU = 5374.4910 (sec) ----------------
TotEng = -3366.5581 KinEng = 649.5779 Temp = 299.8898
PotEng = -4016.1360 E_bond = 1.4314 E_angle = 3.0221
E_dihed = 0.5648 E_impro = 0.0000 E_vdwl = 795.0188
E_coul = 14694.9165 E_long = -19511.0895 Press = 158.7157
Volume = 10969.5819
SHAKE stats (type/ave/delta) on step 1620000
2 1.09005 8.77982e-07
4 0.94504 0
5 1.00004 4.23366e-06
6 109.47 0.000414789
---------------- Step 1620000 ----- CPU = 5391.4870 (sec) ----------------
TotEng = -3372.7346 KinEng = 660.2807 Temp = 304.8310
PotEng = -4033.0153 E_bond = 0.3098 E_angle = 5.9725
E_dihed = 0.6560 E_impro = 0.0000 E_vdwl = 737.5920
E_coul = 14736.4706 E_long = -19514.0162 Press = -808.4806
Volume = 10887.7456
SHAKE stats (type/ave/delta) on step 1625000
2 1.08992 2.91545e-07
4 0.944932 0
5 0.999929 5.18996e-06
6 109.47 0.000404676
---------------- Step 1625000 ----- CPU = 5408.8613 (sec) ----------------
TotEng = -3421.4745 KinEng = 619.2858 Temp = 285.9049
PotEng = -4040.7602 E_bond = 0.7124 E_angle = 6.5862
E_dihed = 1.3782 E_impro = 0.0000 E_vdwl = 764.9103
E_coul = 14697.7343 E_long = -19512.0816 Press = 301.4357
Volume = 10600.0727
SHAKE stats (type/ave/delta) on step 1630000
2 1.09003 3.36745e-06
4 0.945029 0
5 1.00003 1.4341e-05
6 109.47 0.000816005
---------------- Step 1630000 ----- CPU = 5425.0370 (sec) ----------------
TotEng = -3332.7050 KinEng = 669.6876 Temp = 309.1738
PotEng = -4002.3927 E_bond = 1.6760 E_angle = 6.5830
E_dihed = 0.7907 E_impro = 0.0000 E_vdwl = 809.4883
E_coul = 14691.5002 E_long = -19512.4309 Press = 718.1223
Volume = 10987.8774
SHAKE stats (type/ave/delta) on step 1635000
2 1.08981 1.79623e-06
4 0.944839 0
5 0.999829 8.52723e-06
6 109.47 0.000823389
---------------- Step 1635000 ----- CPU = 5440.8359 (sec) ----------------
TotEng = -3391.0752 KinEng = 641.2008 Temp = 296.0224
PotEng = -4032.2761 E_bond = 0.3314 E_angle = 5.2583
E_dihed = 0.2201 E_impro = 0.0000 E_vdwl = 816.0251
E_coul = 14655.8345 E_long = -19509.9454 Press = 799.4655
Volume = 10905.3135
SHAKE stats (type/ave/delta) on step 1640000
2 1.09001 9.03675e-07
4 0.945006 0
5 1.00001 4.87189e-06
6 109.47 0.000532824
---------------- Step 1640000 ----- CPU = 5456.8440 (sec) ----------------
TotEng = -3352.0332 KinEng = 638.8396 Temp = 294.9323
PotEng = -3990.8728 E_bond = 1.0321 E_angle = 3.9937
E_dihed = 0.7137 E_impro = 0.0000 E_vdwl = 799.3665
E_coul = 14717.3254 E_long = -19513.3042 Press = 543.2657
Volume = 11013.9249
SHAKE stats (type/ave/delta) on step 1645000
2 1.09 1.52627e-06
4 0.945001 0
5 1 4.9211e-06
6 109.47 0.000492965
---------------- Step 1645000 ----- CPU = 5472.5780 (sec) ----------------
TotEng = -3341.7694 KinEng = 670.0589 Temp = 309.3452
PotEng = -4011.8283 E_bond = 0.4004 E_angle = 4.0821
E_dihed = 1.3736 E_impro = 0.0000 E_vdwl = 794.3560
E_coul = 14702.6196 E_long = -19514.6601 Press = 372.0511
Volume = 10976.2991
SHAKE stats (type/ave/delta) on step 1650000
2 1.09002 1.43881e-06
4 0.945017 0
5 1.00002 7.48946e-06
6 109.47 0.000684706
---------------- Step 1650000 ----- CPU = 5488.3463 (sec) ----------------
TotEng = -3292.1356 KinEng = 674.4865 Temp = 311.3893
PotEng = -3966.6221 E_bond = 1.1335 E_angle = 3.8953
E_dihed = 0.9270 E_impro = 0.0000 E_vdwl = 750.1577
E_coul = 14787.6687 E_long = -19510.4044 Press = -315.3220
Volume = 11018.5450
SHAKE stats (type/ave/delta) on step 1655000
2 1.08998 7.49069e-07
4 0.944982 0
5 0.999982 4.52476e-06
6 109.47 0.000373337
---------------- Step 1655000 ----- CPU = 5505.2128 (sec) ----------------
TotEng = -3318.0214 KinEng = 663.7802 Temp = 306.4466
PotEng = -3981.8016 E_bond = 0.2145 E_angle = 6.3681
E_dihed = 0.4890 E_impro = 0.0000 E_vdwl = 807.8784
E_coul = 14715.3390 E_long = -19512.0907 Press = 872.1735
Volume = 10850.1581
SHAKE stats (type/ave/delta) on step 1660000
2 1.08997 2.52895e-06
4 0.944972 0
5 0.999971 1.27576e-05
6 109.47 0.00087048
---------------- Step 1660000 ----- CPU = 5522.3006 (sec) ----------------
TotEng = -3296.6427 KinEng = 659.2938 Temp = 304.3753
PotEng = -3955.9365 E_bond = 0.2621 E_angle = 4.7056
E_dihed = 0.6596 E_impro = 0.0000 E_vdwl = 700.2381
E_coul = 14851.3863 E_long = -19513.1882 Press = -1184.8399
Volume = 11124.8522
SHAKE stats (type/ave/delta) on step 1665000
2 1.09001 3.26895e-06
4 0.945003 0
5 1 5.64206e-06
6 109.47 0.000634067
---------------- Step 1665000 ----- CPU = 5539.2308 (sec) ----------------
TotEng = -3331.4338 KinEng = 668.1690 Temp = 308.4727
PotEng = -3999.6027 E_bond = 1.1099 E_angle = 5.1357
E_dihed = 1.0282 E_impro = 0.0000 E_vdwl = 810.1013
E_coul = 14695.7993 E_long = -19512.7772 Press = 668.4926
Volume = 10966.2894
SHAKE stats (type/ave/delta) on step 1670000
2 1.08996 1.5487e-06
4 0.944964 0
5 0.999962 5.97774e-06
6 109.47 0.000461667
---------------- Step 1670000 ----- CPU = 5555.9532 (sec) ----------------
TotEng = -3322.7261 KinEng = 647.4846 Temp = 298.9234
PotEng = -3970.2108 E_bond = 0.0501 E_angle = 3.9012
E_dihed = 1.2632 E_impro = 0.0000 E_vdwl = 744.7793
E_coul = 14790.9451 E_long = -19511.1498 Press = -614.1045
Volume = 11095.8640
SHAKE stats (type/ave/delta) on step 1675000
2 1.08999 7.26985e-07
4 0.944993 0
5 0.999993 4.23e-06
6 109.47 0.000369392
---------------- Step 1675000 ----- CPU = 5573.3791 (sec) ----------------
TotEng = -3377.2793 KinEng = 656.4698 Temp = 303.0716
PotEng = -4033.7492 E_bond = 1.3112 E_angle = 4.1470
E_dihed = 1.1318 E_impro = 0.0000 E_vdwl = 759.3931
E_coul = 14710.1295 E_long = -19509.8619 Press = -295.0212
Volume = 10756.2157
SHAKE stats (type/ave/delta) on step 1680000
2 1.08996 1.51042e-06
4 0.944968 0
5 0.999966 5.41613e-06
6 109.47 0.000564416
---------------- Step 1680000 ----- CPU = 5590.1872 (sec) ----------------
TotEng = -3328.2173 KinEng = 671.4419 Temp = 309.9837
PotEng = -3999.6592 E_bond = 0.1848 E_angle = 3.9643
E_dihed = 0.6865 E_impro = 0.0000 E_vdwl = 776.4096
E_coul = 14729.2793 E_long = -19510.1838 Press = 129.3956
Volume = 11065.8052
SHAKE stats (type/ave/delta) on step 1685000
2 1.08991 2.07159e-06
4 0.944924 0
5 0.99992 5.45498e-06
6 109.47 0.000627154
---------------- Step 1685000 ----- CPU = 5607.4215 (sec) ----------------
TotEng = -3352.5382 KinEng = 644.0858 Temp = 297.3543
PotEng = -3996.6240 E_bond = 1.3998 E_angle = 3.8947
E_dihed = 0.8410 E_impro = 0.0000 E_vdwl = 773.3862
E_coul = 14735.0214 E_long = -19511.1671 Press = -299.0852
Volume = 11073.2521
SHAKE stats (type/ave/delta) on step 1690000
2 1.09009 1.59032e-06
4 0.945081 0
5 1.00009 1.13748e-05
6 109.47 0.000979151
---------------- Step 1690000 ----- CPU = 5624.3855 (sec) ----------------
TotEng = -3332.6600 KinEng = 668.2825 Temp = 308.5251
PotEng = -4000.9425 E_bond = 0.0630 E_angle = 5.8055
E_dihed = 0.4116 E_impro = 0.0000 E_vdwl = 739.3078
E_coul = 14763.8278 E_long = -19510.3583 Press = -671.7009
Volume = 10996.0940
SHAKE stats (type/ave/delta) on step 1695000
2 1.09008 5.2161e-07
4 0.945073 0
5 1.00008 7.46266e-06
6 109.47 0.000519396
---------------- Step 1695000 ----- CPU = 5641.1730 (sec) ----------------
TotEng = -3354.8809 KinEng = 632.1948 Temp = 291.8646
PotEng = -3987.0758 E_bond = 1.2056 E_angle = 5.2277
E_dihed = 0.9380 E_impro = 0.0000 E_vdwl = 727.2634
E_coul = 14791.3613 E_long = -19513.0718 Press = -719.4575
Volume = 10792.8994
SHAKE stats (type/ave/delta) on step 1700000
2 1.09005 1.23171e-06
4 0.945039 0
5 1.00004 4.15801e-06
6 109.47 0.000405567
---------------- Step 1700000 ----- CPU = 5658.2265 (sec) ----------------
TotEng = -3334.2237 KinEng = 647.6063 Temp = 298.9796
PotEng = -3981.8301 E_bond = 0.9008 E_angle = 6.2423
E_dihed = 0.5710 E_impro = 0.0000 E_vdwl = 780.8285
E_coul = 14740.0812 E_long = -19510.4539 Press = 377.1120
Volume = 10984.4252
SHAKE stats (type/ave/delta) on step 1705000
2 1.09009 1.91783e-06
4 0.94508 0
5 1.00009 4.75885e-06
6 109.47 0.000427262
---------------- Step 1705000 ----- CPU = 5675.1531 (sec) ----------------
TotEng = -3332.6864 KinEng = 631.3246 Temp = 291.4628
PotEng = -3964.0110 E_bond = 0.3776 E_angle = 3.3181
E_dihed = 1.1761 E_impro = 0.0000 E_vdwl = 741.3019
E_coul = 14800.1523 E_long = -19510.3371 Press = -294.2137
Volume = 10966.7739
SHAKE stats (type/ave/delta) on step 1710000
2 1.09 3.73478e-06
4 0.944996 0
5 0.999997 9.53855e-06
6 109.47 0.000756086
---------------- Step 1710000 ----- CPU = 5692.3340 (sec) ----------------
TotEng = -3317.2747 KinEng = 664.5980 Temp = 306.8241
PotEng = -3981.8727 E_bond = 0.1316 E_angle = 4.7901
E_dihed = 0.7802 E_impro = 0.0000 E_vdwl = 762.2711
E_coul = 14761.7747 E_long = -19511.6204 Press = 325.7106
Volume = 10827.0998
SHAKE stats (type/ave/delta) on step 1715000
2 1.08998 2.2701e-06
4 0.944984 0
5 0.999985 1.04154e-05
6 109.47 0.00102543
---------------- Step 1715000 ----- CPU = 5709.3351 (sec) ----------------
TotEng = -3280.5862 KinEng = 672.3153 Temp = 310.3870
PotEng = -3952.9015 E_bond = 0.3842 E_angle = 6.9063
E_dihed = 0.3639 E_impro = 0.0000 E_vdwl = 762.0356
E_coul = 14788.8428 E_long = -19511.4343 Press = 654.8402
Volume = 10893.5795
SHAKE stats (type/ave/delta) on step 1720000
2 1.08986 1.2506e-06
4 0.944878 0
5 0.999872 4.23106e-06
6 109.47 0.000395388
---------------- Step 1720000 ----- CPU = 5726.1856 (sec) ----------------
TotEng = -3317.0696 KinEng = 665.7248 Temp = 307.3443
PotEng = -3982.7944 E_bond = 0.1294 E_angle = 5.8089
E_dihed = 0.1016 E_impro = 0.0000 E_vdwl = 777.2145
E_coul = 14746.2605 E_long = -19512.3093 Press = 556.3452
Volume = 10825.6129
SHAKE stats (type/ave/delta) on step 1725000
2 1.08997 9.8251e-07
4 0.944977 0
5 0.999977 5.46769e-06
6 109.47 0.000585078
---------------- Step 1725000 ----- CPU = 5742.8796 (sec) ----------------
TotEng = -3322.3481 KinEng = 661.3910 Temp = 305.3435
PotEng = -3983.7391 E_bond = 1.0308 E_angle = 3.9123
E_dihed = 0.2203 E_impro = 0.0000 E_vdwl = 747.3260
E_coul = 14775.0117 E_long = -19511.2402 Press = -139.4299
Volume = 10977.8446
SHAKE stats (type/ave/delta) on step 1730000
2 1.09002 7.41951e-07
4 0.945021 0
5 1.00002 5.04075e-06
6 109.47 0.000413302
---------------- Step 1730000 ----- CPU = 5759.8296 (sec) ----------------
TotEng = -3414.8904 KinEng = 612.5945 Temp = 282.8157
PotEng = -4027.4850 E_bond = 0.5863 E_angle = 2.2000
E_dihed = 1.3526 E_impro = 0.0000 E_vdwl = 838.7335
E_coul = 14641.9144 E_long = -19512.2718 Press = 1223.2118
Volume = 10761.7746
SHAKE stats (type/ave/delta) on step 1735000
2 1.08999 1.17416e-06
4 0.944993 0
5 0.999995 6.64843e-06
6 109.47 0.000465263
---------------- Step 1735000 ----- CPU = 5777.1276 (sec) ----------------
TotEng = -3360.3550 KinEng = 649.6880 Temp = 299.9406
PotEng = -4010.0430 E_bond = 1.2029 E_angle = 4.8410
E_dihed = 0.5820 E_impro = 0.0000 E_vdwl = 723.1093
E_coul = 14770.0471 E_long = -19509.8252 Press = -849.1191
Volume = 10999.1445
SHAKE stats (type/ave/delta) on step 1740000
2 1.08998 5.44072e-06
4 0.944985 0
5 0.999985 1.03496e-05
6 109.47 0.00104709
---------------- Step 1740000 ----- CPU = 5793.8511 (sec) ----------------
TotEng = -3343.2639 KinEng = 671.3584 Temp = 309.9452
PotEng = -4014.6223 E_bond = 0.7019 E_angle = 3.9140
E_dihed = 0.1826 E_impro = 0.0000 E_vdwl = 819.5227
E_coul = 14674.2347 E_long = -19513.1783 Press = 993.3058
Volume = 10778.2778
SHAKE stats (type/ave/delta) on step 1745000
2 1.08999 8.96128e-06
4 0.944989 0
5 0.99999 9.22237e-06
6 109.47 0.000819993
---------------- Step 1745000 ----- CPU = 5810.9587 (sec) ----------------
TotEng = -3317.8753 KinEng = 669.0369 Temp = 308.8734
PotEng = -3986.9122 E_bond = 0.0518 E_angle = 3.1900
E_dihed = 0.1903 E_impro = 0.0000 E_vdwl = 780.2854
E_coul = 14740.3694 E_long = -19510.9990 Press = 210.7819
Volume = 11091.0660
SHAKE stats (type/ave/delta) on step 1750000
2 1.08999 6.22038e-07
4 0.944995 0
5 0.999996 5.2028e-06
6 109.47 0.000453639
---------------- Step 1750000 ----- CPU = 5828.1902 (sec) ----------------
TotEng = -3301.4133 KinEng = 652.3218 Temp = 301.1566
PotEng = -3953.7350 E_bond = 0.6671 E_angle = 7.7193
E_dihed = 0.5621 E_impro = 0.0000 E_vdwl = 769.2211
E_coul = 14779.2963 E_long = -19511.2008 Press = 414.4191
Volume = 11014.7104
SHAKE stats (type/ave/delta) on step 1755000
2 1.08998 2.94642e-06
4 0.944984 0
5 0.999983 5.52846e-06
6 109.47 0.00042064
---------------- Step 1755000 ----- CPU = 5844.2118 (sec) ----------------
TotEng = -3344.8928 KinEng = 651.2675 Temp = 300.6699
PotEng = -3996.1603 E_bond = 0.5342 E_angle = 5.3231
E_dihed = 0.1947 E_impro = 0.0000 E_vdwl = 775.9907
E_coul = 14735.0265 E_long = -19513.2295 Press = -105.1762
Volume = 11253.9893
SHAKE stats (type/ave/delta) on step 1760000
2 1.09001 1.02862e-06
4 0.945011 0
5 1.00001 5.47433e-06
6 109.47 0.000455424
---------------- Step 1760000 ----- CPU = 5860.2200 (sec) ----------------
TotEng = -3349.2897 KinEng = 669.4520 Temp = 309.0651
PotEng = -4018.7417 E_bond = 0.4849 E_angle = 7.5577
E_dihed = 1.9652 E_impro = 0.0000 E_vdwl = 748.9715
E_coul = 14734.1173 E_long = -19511.8383 Press = -379.0152
Volume = 10842.9388
SHAKE stats (type/ave/delta) on step 1765000
2 1.09004 4.44806e-06
4 0.945032 0
5 1.00003 5.01779e-06
6 109.47 0.000480955
---------------- Step 1765000 ----- CPU = 5876.0593 (sec) ----------------
TotEng = -3395.4542 KinEng = 625.1122 Temp = 288.5947
PotEng = -4020.5664 E_bond = 0.1801 E_angle = 8.6049
E_dihed = 0.2784 E_impro = 0.0000 E_vdwl = 841.3612
E_coul = 14641.2611 E_long = -19512.2520 Press = 1490.7729
Volume = 10743.3275
SHAKE stats (type/ave/delta) on step 1770000
2 1.08998 1.063e-06
4 0.944982 0
5 0.999987 8.20287e-06
6 109.47 0.000565292
---------------- Step 1770000 ----- CPU = 5892.3169 (sec) ----------------
TotEng = -3307.8120 KinEng = 669.2143 Temp = 308.9553
PotEng = -3977.0263 E_bond = 1.2807 E_angle = 9.1992
E_dihed = 1.4167 E_impro = 0.0000 E_vdwl = 772.5038
E_coul = 14749.6289 E_long = -19511.0556 Press = -59.1633
Volume = 11036.7826
SHAKE stats (type/ave/delta) on step 1775000
2 1.09001 2.26224e-06
4 0.945011 0
5 1.00001 7.48713e-06
6 109.47 0.000779651
---------------- Step 1775000 ----- CPU = 5908.7383 (sec) ----------------
TotEng = -3397.7655 KinEng = 632.4243 Temp = 291.9705
PotEng = -4030.1898 E_bond = 0.4265 E_angle = 5.5396
E_dihed = 2.2268 E_impro = 0.0000 E_vdwl = 756.6747
E_coul = 14715.4314 E_long = -19510.4887 Press = -837.2111
Volume = 11064.7176
SHAKE stats (type/ave/delta) on step 1780000
2 1.09001 4.22633e-06
4 0.945011 0
5 1.00001 1.09799e-05
6 109.47 0.000905272
---------------- Step 1780000 ----- CPU = 5925.5104 (sec) ----------------
TotEng = -3406.4754 KinEng = 628.0582 Temp = 289.9548
PotEng = -4034.5336 E_bond = 1.5207 E_angle = 3.0580
E_dihed = 0.0947 E_impro = 0.0000 E_vdwl = 842.6943
E_coul = 14629.2936 E_long = -19511.1948 Press = 1596.9091
Volume = 10808.5712
SHAKE stats (type/ave/delta) on step 1785000
2 1.09004 3.04458e-06
4 0.945038 0
5 1.00004 1.3759e-05
6 109.47 0.000929018
---------------- Step 1785000 ----- CPU = 5941.8049 (sec) ----------------
TotEng = -3346.8396 KinEng = 646.1657 Temp = 298.3145
PotEng = -3993.0054 E_bond = 0.0386 E_angle = 6.5786
E_dihed = 0.3009 E_impro = 0.0000 E_vdwl = 830.4230
E_coul = 14680.3380 E_long = -19510.6845 Press = 1167.1917
Volume = 11030.6861
SHAKE stats (type/ave/delta) on step 1790000
2 1.09002 3.41589e-06
4 0.945015 0
5 1.00002 8.07166e-06
6 109.47 0.000639397
---------------- Step 1790000 ----- CPU = 5958.4288 (sec) ----------------
TotEng = -3371.8038 KinEng = 647.2833 Temp = 298.8305
PotEng = -4019.0872 E_bond = 0.3582 E_angle = 3.6170
E_dihed = 0.1317 E_impro = 0.0000 E_vdwl = 677.1455
E_coul = 14812.1140 E_long = -19512.4535 Press = -2026.0376
Volume = 10890.1360
SHAKE stats (type/ave/delta) on step 1795000
2 1.08997 4.3909e-07
4 0.944973 0
5 0.999972 5.26141e-06
6 109.47 0.000407298
---------------- Step 1795000 ----- CPU = 5975.5750 (sec) ----------------
TotEng = -3381.1775 KinEng = 621.7724 Temp = 287.0529
PotEng = -4002.9499 E_bond = 2.5617 E_angle = 6.4459
E_dihed = 0.3083 E_impro = 0.0000 E_vdwl = 802.1063
E_coul = 14698.3677 E_long = -19512.7399 Press = 1015.1343
Volume = 10657.4568
SHAKE stats (type/ave/delta) on step 1800000
2 1.08999 1.10978e-06
4 0.944994 0
5 0.999994 8.07335e-06
6 109.47 0.000813219
---------------- Step 1800000 ----- CPU = 5992.8540 (sec) ----------------
TotEng = -3395.4735 KinEng = 660.1220 Temp = 304.7577
PotEng = -4055.5955 E_bond = 0.3833 E_angle = 3.6526
E_dihed = 0.3948 E_impro = 0.0000 E_vdwl = 791.7851
E_coul = 14660.0452 E_long = -19511.8565 Press = 146.7861
Volume = 10881.6869
SHAKE stats (type/ave/delta) on step 1805000
2 1.09001 4.13987e-07
4 0.945006 0
5 1.00001 4.37943e-06
6 109.47 0.0004036
---------------- Step 1805000 ----- CPU = 6009.7891 (sec) ----------------
TotEng = -3340.0140 KinEng = 652.9657 Temp = 301.4538
PotEng = -3992.9796 E_bond = 0.2026 E_angle = 3.0234
E_dihed = 0.5174 E_impro = 0.0000 E_vdwl = 825.8794
E_coul = 14689.5141 E_long = -19512.1166 Press = 1022.4454
Volume = 11066.6003
SHAKE stats (type/ave/delta) on step 1810000
2 1.08999 9.11034e-07
4 0.94499 0
5 0.99999 4.10517e-06
6 109.47 0.000430999
---------------- Step 1810000 ----- CPU = 6026.6834 (sec) ----------------
TotEng = -3323.5275 KinEng = 658.6071 Temp = 304.0583
PotEng = -3982.1347 E_bond = 0.6092 E_angle = 2.5665
E_dihed = 1.4227 E_impro = 0.0000 E_vdwl = 724.6514
E_coul = 14800.7086 E_long = -19512.0931 Press = -949.8543
Volume = 11157.4241
SHAKE stats (type/ave/delta) on step 1815000
2 1.08991 9.7506e-07
4 0.944919 0
5 0.999915 4.12247e-06
6 109.47 0.000369308
---------------- Step 1815000 ----- CPU = 6043.8663 (sec) ----------------
TotEng = -3334.2385 KinEng = 663.6389 Temp = 306.3813
PotEng = -3997.8774 E_bond = 0.1043 E_angle = 3.9315
E_dihed = 0.9728 E_impro = 0.0000 E_vdwl = 802.1289
E_coul = 14707.5280 E_long = -19512.5429 Press = 811.0911
Volume = 10847.6467
SHAKE stats (type/ave/delta) on step 1820000
2 1.08986 1.27823e-06
4 0.94488 0
5 0.999874 5.96343e-06
6 109.47 0.000482001
---------------- Step 1820000 ----- CPU = 6060.9740 (sec) ----------------
TotEng = -3287.0352 KinEng = 683.8351 Temp = 315.7053
PotEng = -3970.8703 E_bond = 0.0209 E_angle = 4.0541
E_dihed = 0.7891 E_impro = 0.0000 E_vdwl = 756.6203
E_coul = 14775.3061 E_long = -19507.6608 Press = 0.1638
Volume = 10917.6258
SHAKE stats (type/ave/delta) on step 1825000
2 1.09003 1.01367e-06
4 0.945027 0
5 1.00003 7.29969e-06
6 109.47 0.000509151
---------------- Step 1825000 ----- CPU = 6077.9933 (sec) ----------------
TotEng = -3336.6244 KinEng = 661.7187 Temp = 305.4948
PotEng = -3998.3430 E_bond = 1.0313 E_angle = 3.5405
E_dihed = 0.1214 E_impro = 0.0000 E_vdwl = 784.8466
E_coul = 14723.1674 E_long = -19511.0503 Press = 604.1980
Volume = 10812.1843
SHAKE stats (type/ave/delta) on step 1830000
2 1.08999 1.05375e-06
4 0.944989 0
5 0.99999 6.47387e-06
6 109.47 0.000508737
---------------- Step 1830000 ----- CPU = 6095.1329 (sec) ----------------
TotEng = -3388.4947 KinEng = 603.9320 Temp = 278.8165
PotEng = -3992.4267 E_bond = 0.4935 E_angle = 2.8864
E_dihed = 0.8171 E_impro = 0.0000 E_vdwl = 779.1878
E_coul = 14734.6825 E_long = -19510.4941 Press = -270.9553
Volume = 11233.2540
SHAKE stats (type/ave/delta) on step 1835000
2 1.09005 4.14968e-06
4 0.945048 0
5 1.00005 1.27391e-05
6 109.47 0.000759367
---------------- Step 1835000 ----- CPU = 6112.2847 (sec) ----------------
TotEng = -3402.1123 KinEng = 645.3450 Temp = 297.9356
PotEng = -4047.4572 E_bond = 0.1374 E_angle = 6.1717
E_dihed = 0.2858 E_impro = 0.0000 E_vdwl = 762.4949
E_coul = 14696.7745 E_long = -19513.3215 Press = -408.1644
Volume = 10921.4874
SHAKE stats (type/ave/delta) on step 1840000
2 1.08991 4.23329e-06
4 0.944923 0
5 0.999916 1.73263e-05
6 109.47 0.00136795
---------------- Step 1840000 ----- CPU = 6129.2398 (sec) ----------------
TotEng = -3349.9983 KinEng = 631.7414 Temp = 291.6552
PotEng = -3981.7397 E_bond = 0.7362 E_angle = 2.3886
E_dihed = 1.1886 E_impro = 0.0000 E_vdwl = 741.9361
E_coul = 14782.0382 E_long = -19510.0275 Press = -872.0242
Volume = 11124.9156
SHAKE stats (type/ave/delta) on step 1845000
2 1.08996 2.48701e-06
4 0.944962 0
5 0.999961 1.01657e-05
6 109.47 0.000910341
---------------- Step 1845000 ----- CPU = 6146.0604 (sec) ----------------
TotEng = -3315.4353 KinEng = 674.5803 Temp = 311.4326
PotEng = -3990.0156 E_bond = 0.4535 E_angle = 3.8574
E_dihed = 0.6437 E_impro = 0.0000 E_vdwl = 765.3198
E_coul = 14753.4322 E_long = -19513.7223 Press = -85.1221
Volume = 10954.1768
SHAKE stats (type/ave/delta) on step 1850000
2 1.08996 2.42457e-06
4 0.944967 0
5 0.999965 8.34447e-06
6 109.47 0.000690861
---------------- Step 1850000 ----- CPU = 6162.7180 (sec) ----------------
TotEng = -3360.8553 KinEng = 664.5701 Temp = 306.8113
PotEng = -4025.4255 E_bond = 0.2054 E_angle = 4.7548
E_dihed = 0.2668 E_impro = 0.0000 E_vdwl = 781.0175
E_coul = 14697.5638 E_long = -19509.2337 Press = 143.2742
Volume = 10846.6688
SHAKE stats (type/ave/delta) on step 1855000
2 1.08998 2.08669e-06
4 0.944981 0
5 0.99998 8.32655e-06
6 109.47 0.000623304
---------------- Step 1855000 ----- CPU = 6179.7565 (sec) ----------------
TotEng = -3389.6775 KinEng = 638.3948 Temp = 294.7269
PotEng = -4028.0723 E_bond = 0.9073 E_angle = 4.4354
E_dihed = 1.0048 E_impro = 0.0000 E_vdwl = 773.6489
E_coul = 14702.7564 E_long = -19510.8253 Press = -401.3632
Volume = 11036.7306
SHAKE stats (type/ave/delta) on step 1860000
2 1.09004 1.58933e-06
4 0.945037 0
5 1.00004 6.02242e-06
6 109.47 0.000661737
---------------- Step 1860000 ----- CPU = 6196.7692 (sec) ----------------
TotEng = -3326.7596 KinEng = 684.0751 Temp = 315.8161
PotEng = -4010.8347 E_bond = 1.5424 E_angle = 1.9571
E_dihed = 1.4206 E_impro = 0.0000 E_vdwl = 716.9011
E_coul = 14779.3941 E_long = -19512.0500 Press = -880.8201
Volume = 10904.3854
SHAKE stats (type/ave/delta) on step 1865000
2 1.08999 1.42924e-06
4 0.944994 0
5 0.999995 4.75534e-06
6 109.47 0.000445128
---------------- Step 1865000 ----- CPU = 6213.9120 (sec) ----------------
TotEng = -3330.2333 KinEng = 646.4032 Temp = 298.4241
PotEng = -3976.6365 E_bond = 1.0941 E_angle = 4.0137
E_dihed = 0.9160 E_impro = 0.0000 E_vdwl = 806.0393
E_coul = 14723.6556 E_long = -19512.3552 Press = 1187.2926
Volume = 10732.5845
SHAKE stats (type/ave/delta) on step 1870000
2 1.09007 1.77836e-06
4 0.945065 0
5 1.00007 7.33082e-06
6 109.47 0.000602247
---------------- Step 1870000 ----- CPU = 6230.8315 (sec) ----------------
TotEng = -3333.6995 KinEng = 638.0045 Temp = 294.5467
PotEng = -3971.7039 E_bond = 0.4605 E_angle = 2.3505
E_dihed = 0.3200 E_impro = 0.0000 E_vdwl = 810.5625
E_coul = 14722.5830 E_long = -19507.9805 Press = 1108.5871
Volume = 10947.1695
SHAKE stats (type/ave/delta) on step 1875000
2 1.08992 5.12634e-07
4 0.944933 0
5 0.99993 4.14764e-06
6 109.47 0.000363176
---------------- Step 1875000 ----- CPU = 6248.1082 (sec) ----------------
TotEng = -3413.0209 KinEng = 623.0621 Temp = 287.6483
PotEng = -4036.0830 E_bond = 0.4842 E_angle = 2.7504
E_dihed = 0.5622 E_impro = 0.0000 E_vdwl = 800.9328
E_coul = 14670.2781 E_long = -19511.0908 Press = 251.5897
Volume = 11076.2156
SHAKE stats (type/ave/delta) on step 1880000
2 1.08986 4.19538e-07
4 0.944876 0
5 0.99987 4.75864e-06
6 109.47 0.000545248
---------------- Step 1880000 ----- CPU = 6263.6869 (sec) ----------------
TotEng = -3342.6503 KinEng = 657.0358 Temp = 303.3329
PotEng = -3999.6862 E_bond = 0.2127 E_angle = 2.4129
E_dihed = 0.2307 E_impro = 0.0000 E_vdwl = 758.3671
E_coul = 14751.6229 E_long = -19512.5324 Press = -203.4720
Volume = 11029.0598
SHAKE stats (type/ave/delta) on step 1885000
2 1.09011 3.55543e-08
4 0.945092 0
5 1.0001 3.42239e-06
6 109.47 0.000346806
---------------- Step 1885000 ----- CPU = 6279.2386 (sec) ----------------
TotEng = -3345.8401 KinEng = 653.7697 Temp = 301.8250
PotEng = -3999.6098 E_bond = 0.9297 E_angle = 4.2092
E_dihed = 0.2509 E_impro = 0.0000 E_vdwl = 750.4711
E_coul = 14756.7356 E_long = -19512.2064 Press = -157.6544
Volume = 10894.8150
SHAKE stats (type/ave/delta) on step 1890000
2 1.09 2.95717e-07
4 0.945002 0
5 1 4.66319e-06
6 109.47 0.000412476
---------------- Step 1890000 ----- CPU = 6294.7359 (sec) ----------------
TotEng = -3268.0542 KinEng = 681.0696 Temp = 314.4285
PotEng = -3949.1238 E_bond = 0.8175 E_angle = 2.9030
E_dihed = 1.2326 E_impro = 0.0000 E_vdwl = 726.3924
E_coul = 14831.3204 E_long = -19511.7897 Press = -663.9049
Volume = 11061.6548
SHAKE stats (type/ave/delta) on step 1895000
2 1.08995 8.0852e-07
4 0.94496 0
5 0.999958 6.48099e-06
6 109.47 0.000541785
---------------- Step 1895000 ----- CPU = 6310.2056 (sec) ----------------
TotEng = -3367.4580 KinEng = 663.3756 Temp = 306.2598
PotEng = -4030.8336 E_bond = 0.0406 E_angle = 2.0757
E_dihed = 0.1996 E_impro = 0.0000 E_vdwl = 714.3061
E_coul = 14764.0315 E_long = -19511.4871 Press = -1083.3810
Volume = 10834.7001
SHAKE stats (type/ave/delta) on step 1900000
2 1.09008 2.05204e-06
4 0.945065 0
5 1.00007 7.57725e-06
6 109.47 0.000946941
---------------- Step 1900000 ----- CPU = 6325.9602 (sec) ----------------
TotEng = -3390.3579 KinEng = 612.4367 Temp = 282.7429
PotEng = -4002.7946 E_bond = 2.1644 E_angle = 1.9514
E_dihed = 0.8372 E_impro = 0.0000 E_vdwl = 775.9001
E_coul = 14729.5018 E_long = -19513.1494 Press = -63.5644
Volume = 10945.8378
SHAKE stats (type/ave/delta) on step 1905000
2 1.09004 9.4131e-07
4 0.94503 0
5 1.00003 4.21267e-06
6 109.47 0.00045403
---------------- Step 1905000 ----- CPU = 6342.6572 (sec) ----------------
TotEng = -3369.6338 KinEng = 646.6652 Temp = 298.5451
PotEng = -4016.2990 E_bond = 0.3056 E_angle = 1.0813
E_dihed = 0.6573 E_impro = 0.0000 E_vdwl = 772.8842
E_coul = 14721.7761 E_long = -19513.0035 Press = 151.7364
Volume = 10835.2641
SHAKE stats (type/ave/delta) on step 1910000
2 1.09005 1.00007e-06
4 0.945041 0
5 1.00004 4.58951e-06
6 109.47 0.00053268
---------------- Step 1910000 ----- CPU = 6359.3657 (sec) ----------------
TotEng = -3390.2411 KinEng = 649.8936 Temp = 300.0355
PotEng = -4040.1347 E_bond = 0.9579 E_angle = 3.7232
E_dihed = 0.3167 E_impro = 0.0000 E_vdwl = 728.8780
E_coul = 14737.0575 E_long = -19511.0679 Press = -1359.1274
Volume = 11103.6002
SHAKE stats (type/ave/delta) on step 1915000
2 1.08986 8.94922e-07
4 0.944878 0
5 0.999873 4.67114e-06
6 109.47 0.000420519
---------------- Step 1915000 ----- CPU = 6376.1927 (sec) ----------------
TotEng = -3318.3936 KinEng = 641.4667 Temp = 296.1451
PotEng = -3959.8604 E_bond = 0.3880 E_angle = 1.9104
E_dihed = 1.0954 E_impro = 0.0000 E_vdwl = 793.4530
E_coul = 14754.3119 E_long = -19511.0191 Press = 957.1988
Volume = 10855.7052
SHAKE stats (type/ave/delta) on step 1920000
2 1.09002 2.36816e-06
4 0.945017 0
5 1.00002 9.87474e-06
6 109.47 0.000830717
---------------- Step 1920000 ----- CPU = 6393.2377 (sec) ----------------
TotEng = -3340.3835 KinEng = 639.6087 Temp = 295.2874
PotEng = -3979.9923 E_bond = 0.5550 E_angle = 4.1923
E_dihed = 0.1355 E_impro = 0.0000 E_vdwl = 825.4439
E_coul = 14703.7240 E_long = -19514.0429 Press = 1306.9406
Volume = 11083.0536
SHAKE stats (type/ave/delta) on step 1925000
2 1.08996 2.84609e-06
4 0.944967 0
5 0.999966 1.5484e-05
6 109.47 0.00168325
---------------- Step 1925000 ----- CPU = 6410.3925 (sec) ----------------
TotEng = -3408.3755 KinEng = 605.9272 Temp = 279.7377
PotEng = -4014.3027 E_bond = 0.2723 E_angle = 1.5951
E_dihed = 0.1231 E_impro = 0.0000 E_vdwl = 780.1005
E_coul = 14716.4330 E_long = -19512.8268 Press = -191.3898
Volume = 11027.1794
SHAKE stats (type/ave/delta) on step 1930000
2 1.09 1.93513e-07
4 0.944996 0
5 0.999997 4.737e-06
6 109.47 0.000332225
---------------- Step 1930000 ----- CPU = 6427.4155 (sec) ----------------
TotEng = -3419.7283 KinEng = 638.6684 Temp = 294.8532
PotEng = -4058.3967 E_bond = 0.0563 E_angle = 4.1818
E_dihed = 0.3166 E_impro = 0.0000 E_vdwl = 762.9103
E_coul = 14688.2645 E_long = -19514.1261 Press = -764.3229
Volume = 10983.5402
SHAKE stats (type/ave/delta) on step 1935000
2 1.08996 5.27161e-07
4 0.944962 0
5 0.999961 5.62967e-06
6 109.47 0.000447952
---------------- Step 1935000 ----- CPU = 6444.0931 (sec) ----------------
TotEng = -3337.8367 KinEng = 649.3621 Temp = 299.7902
PotEng = -3987.1988 E_bond = 0.2550 E_angle = 4.3441
E_dihed = 0.7617 E_impro = 0.0000 E_vdwl = 770.5168
E_coul = 14749.4709 E_long = -19512.5473 Press = -211.7633
Volume = 11188.0503
SHAKE stats (type/ave/delta) on step 1940000
2 1.08997 2.01781e-07
4 0.944977 0
5 0.999977 5.27798e-06
6 109.47 0.00058318
---------------- Step 1940000 ----- CPU = 6460.6707 (sec) ----------------
TotEng = -3378.7966 KinEng = 636.2137 Temp = 293.7199
PotEng = -4015.0102 E_bond = 0.1592 E_angle = 4.9828
E_dihed = 0.4262 E_impro = 0.0000 E_vdwl = 788.4836
E_coul = 14702.8648 E_long = -19511.9268 Press = -19.0946
Volume = 11077.8809
SHAKE stats (type/ave/delta) on step 1945000
2 1.09002 1.4701e-06
4 0.945013 0
5 1.00001 8.886e-06
6 109.47 0.00111802
---------------- Step 1945000 ----- CPU = 6477.7333 (sec) ----------------
TotEng = -3420.2031 KinEng = 654.1661 Temp = 302.0080
PotEng = -4074.3692 E_bond = 0.4580 E_angle = 2.9935
E_dihed = 0.9754 E_impro = 0.0000 E_vdwl = 762.7256
E_coul = 14669.1270 E_long = -19510.6487 Press = -469.8140
Volume = 10814.9971
SHAKE stats (type/ave/delta) on step 1950000
2 1.09014 7.30325e-07
4 0.945123 0
5 1.00013 6.33701e-06
6 109.47 0.000612406
---------------- Step 1950000 ----- CPU = 6495.0977 (sec) ----------------
TotEng = -3376.7629 KinEng = 609.0875 Temp = 281.1966
PotEng = -3985.8504 E_bond = 0.1761 E_angle = 3.7016
E_dihed = 1.3416 E_impro = 0.0000 E_vdwl = 770.6387
E_coul = 14749.8028 E_long = -19511.5112 Press = 278.8013
Volume = 10968.6569
SHAKE stats (type/ave/delta) on step 1955000
2 1.08998 1.48468e-07
4 0.94498 0
5 0.99998 3.73217e-06
6 109.47 0.000480051
---------------- Step 1955000 ----- CPU = 6512.9392 (sec) ----------------
TotEng = -3321.0039 KinEng = 633.0808 Temp = 292.2736
PotEng = -3954.0847 E_bond = 3.6844 E_angle = 3.4744
E_dihed = 1.1021 E_impro = 0.0000 E_vdwl = 777.4326
E_coul = 14772.2736 E_long = -19512.0517 Press = 693.4869
Volume = 10789.0521
SHAKE stats (type/ave/delta) on step 1960000
2 1.0901 4.99726e-07
4 0.945085 0
5 1.00009 5.57919e-06
6 109.47 0.000495648
---------------- Step 1960000 ----- CPU = 6530.2275 (sec) ----------------
TotEng = -3318.7492 KinEng = 662.6386 Temp = 305.9195
PotEng = -3981.3878 E_bond = 1.2305 E_angle = 3.5560
E_dihed = 0.2364 E_impro = 0.0000 E_vdwl = 724.0190
E_coul = 14802.3309 E_long = -19512.7606 Press = -404.7056
Volume = 10701.8092
SHAKE stats (type/ave/delta) on step 1965000
2 1.08997 3.07324e-06
4 0.944976 0
5 0.999978 1.3546e-05
6 109.47 0.00129362
---------------- Step 1965000 ----- CPU = 6547.5034 (sec) ----------------
TotEng = -3413.0454 KinEng = 616.8794 Temp = 284.7939
PotEng = -4029.9248 E_bond = 0.2306 E_angle = 3.9826
E_dihed = 0.2964 E_impro = 0.0000 E_vdwl = 747.9056
E_coul = 14730.9453 E_long = -19513.2853 Press = -408.2787
Volume = 10741.5262
SHAKE stats (type/ave/delta) on step 1970000
2 1.08989 2.30901e-07
4 0.944902 0
5 0.999897 3.26377e-06
6 109.47 0.00036734
---------------- Step 1970000 ----- CPU = 6564.2814 (sec) ----------------
TotEng = -3368.4365 KinEng = 638.4154 Temp = 294.7364
PotEng = -4006.8519 E_bond = 0.0384 E_angle = 1.6043
E_dihed = 0.8572 E_impro = 0.0000 E_vdwl = 798.4551
E_coul = 14704.3980 E_long = -19512.2049 Press = 555.7354
Volume = 10869.4128
SHAKE stats (type/ave/delta) on step 1975000
2 1.0899 1.46704e-07
4 0.944911 0
5 0.999906 4.98048e-06
6 109.47 0.000416649
---------------- Step 1975000 ----- CPU = 6581.6027 (sec) ----------------
TotEng = -3304.9518 KinEng = 656.5985 Temp = 303.1310
PotEng = -3961.5503 E_bond = 0.0219 E_angle = 4.6168
E_dihed = 0.9068 E_impro = 0.0000 E_vdwl = 769.1442
E_coul = 14776.4159 E_long = -19512.6558 Press = 588.3129
Volume = 10732.9053
SHAKE stats (type/ave/delta) on step 1980000
2 1.0899 1.6323e-06
4 0.944913 0
5 0.999909 1.17229e-05
6 109.47 0.000787998
---------------- Step 1980000 ----- CPU = 6598.8563 (sec) ----------------
TotEng = -3368.3145 KinEng = 604.7414 Temp = 279.1902
PotEng = -3973.0559 E_bond = 2.6222 E_angle = 2.8302
E_dihed = 1.4423 E_impro = 0.0000 E_vdwl = 703.2093
E_coul = 14828.5242 E_long = -19511.6841 Press = -1196.1222
Volume = 11064.7050
SHAKE stats (type/ave/delta) on step 1985000
2 1.08988 1.93539e-06
4 0.944893 0
5 0.999887 6.01261e-06
6 109.47 0.000631023
---------------- Step 1985000 ----- CPU = 6615.7149 (sec) ----------------
TotEng = -3310.9103 KinEng = 678.9499 Temp = 313.4499
PotEng = -3989.8603 E_bond = 0.7019 E_angle = 2.8634
E_dihed = 0.5568 E_impro = 0.0000 E_vdwl = 781.9117
E_coul = 14736.3696 E_long = -19512.2637 Press = 31.9553
Volume = 11046.6706
SHAKE stats (type/ave/delta) on step 1990000
2 1.09002 1.09982e-07
4 0.945018 0
5 1.00002 4.45731e-06
6 109.47 0.000349509
---------------- Step 1990000 ----- CPU = 6632.5817 (sec) ----------------
TotEng = -3356.8097 KinEng = 638.5644 Temp = 294.8052
PotEng = -3995.3741 E_bond = 0.0890 E_angle = 1.6410
E_dihed = 0.1482 E_impro = 0.0000 E_vdwl = 733.2787
E_coul = 14780.9666 E_long = -19511.4976 Press = -737.9108
Volume = 10945.8784
SHAKE stats (type/ave/delta) on step 1995000
2 1.08979 2.83458e-07
4 0.944817 0
5 0.999807 4.15407e-06
6 109.47 0.000372194
---------------- Step 1995000 ----- CPU = 6649.2462 (sec) ----------------
TotEng = -3375.8344 KinEng = 624.3968 Temp = 288.2645
PotEng = -4000.2312 E_bond = 0.1706 E_angle = 2.2810
E_dihed = 1.0771 E_impro = 0.0000 E_vdwl = 801.2163
E_coul = 14707.1073 E_long = -19512.0836 Press = 528.0814
Volume = 10936.5990
SHAKE stats (type/ave/delta) on step 2000000
2 1.0899 1.61811e-06
4 0.944917 0
5 0.999913 8.89618e-06
6 109.47 0.000664296
---------------- Step 2000000 ----- CPU = 6665.7735 (sec) ----------------
TotEng = -3303.5021 KinEng = 668.3174 Temp = 308.5412
PotEng = -3971.8194 E_bond = 0.5456 E_angle = 4.1823
E_dihed = 1.4825 E_impro = 0.0000 E_vdwl = 754.2972
E_coul = 14778.8344 E_long = -19511.1616 Press = -820.8377
Volume = 11375.2720
SHAKE stats (type/ave/delta) on step 2005000
2 1.08992 9.13089e-07
4 0.944932 0
5 0.999929 1.08304e-05
6 109.47 0.000740484
---------------- Step 2005000 ----- CPU = 6681.1603 (sec) ----------------
TotEng = -3326.6445 KinEng = 656.8381 Temp = 303.2416
PotEng = -3983.4826 E_bond = 0.1414 E_angle = 7.0850
E_dihed = 1.5248 E_impro = 0.0000 E_vdwl = 763.1925
E_coul = 14754.7345 E_long = -19510.1608 Press = -74.5278
Volume = 11065.9162
SHAKE stats (type/ave/delta) on step 2010000
2 1.08993 5.86183e-08
4 0.944939 0
5 0.999937 4.48647e-06
6 109.47 0.000360749
---------------- Step 2010000 ----- CPU = 6697.0762 (sec) ----------------
TotEng = -3317.2882 KinEng = 689.1978 Temp = 318.1811
PotEng = -4006.4860 E_bond = 0.7918 E_angle = 4.0042
E_dihed = 0.9402 E_impro = 0.0000 E_vdwl = 781.8497
E_coul = 14718.2492 E_long = -19512.3211 Press = 3.9850
Volume = 11125.7271
SHAKE stats (type/ave/delta) on step 2015000
2 1.08992 7.27297e-07
4 0.94493 0
5 0.999927 5.95361e-06
6 109.47 0.000533561
---------------- Step 2015000 ----- CPU = 6712.5555 (sec) ----------------
TotEng = -3353.7431 KinEng = 668.7161 Temp = 308.7253
PotEng = -4022.4592 E_bond = 0.8560 E_angle = 2.0724
E_dihed = 1.0321 E_impro = 0.0000 E_vdwl = 804.8374
E_coul = 14682.0229 E_long = -19513.2799 Press = 571.1476
Volume = 11038.2912
SHAKE stats (type/ave/delta) on step 2020000
2 1.09004 6.41371e-06
4 0.945034 0
5 1.00004 1.65963e-05
6 109.47 0.00164011
---------------- Step 2020000 ----- CPU = 6727.9597 (sec) ----------------
TotEng = -3358.4293 KinEng = 672.3815 Temp = 310.4175
PotEng = -4030.8108 E_bond = 1.0203 E_angle = 3.9201
E_dihed = 1.3722 E_impro = 0.0000 E_vdwl = 708.6454
E_coul = 14765.2414 E_long = -19511.0102 Press = -1352.4597
Volume = 10894.4237
SHAKE stats (type/ave/delta) on step 2025000
2 1.09004 9.50027e-07
4 0.945033 0
5 1.00004 6.78281e-06
6 109.47 0.000618777
---------------- Step 2025000 ----- CPU = 6743.6180 (sec) ----------------
TotEng = -3312.4007 KinEng = 669.8683 Temp = 309.2572
PotEng = -3982.2690 E_bond = 0.3038 E_angle = 3.8928
E_dihed = 0.1310 E_impro = 0.0000 E_vdwl = 786.7376
E_coul = 14737.3028 E_long = -19510.6370 Press = 620.8818
Volume = 10797.5887
SHAKE stats (type/ave/delta) on step 2030000
2 1.09004 1.8774e-06
4 0.945038 0
5 1.00004 6.76473e-06
6 109.47 0.000696526
---------------- Step 2030000 ----- CPU = 6760.4522 (sec) ----------------
TotEng = -3255.7256 KinEng = 635.9091 Temp = 293.5793
PotEng = -3891.6347 E_bond = 1.5297 E_angle = 5.1364
E_dihed = 0.1895 E_impro = 0.0000 E_vdwl = 680.8214
E_coul = 14931.3981 E_long = -19510.7098 Press = -775.2504
Volume = 10861.2314
SHAKE stats (type/ave/delta) on step 2035000
2 1.09 1.65261e-06
4 0.944999 0
5 1 8.86545e-06
6 109.47 0.000652926
---------------- Step 2035000 ----- CPU = 6778.0934 (sec) ----------------
TotEng = -3311.3788 KinEng = 669.0827 Temp = 308.8946
PotEng = -3980.4615 E_bond = 0.4687 E_angle = 5.7520
E_dihed = 0.3396 E_impro = 0.0000 E_vdwl = 795.6444
E_coul = 14727.6557 E_long = -19510.3219 Press = 500.6096
Volume = 11161.8085
SHAKE stats (type/ave/delta) on step 2040000
2 1.08989 2.26101e-06
4 0.944903 0
5 0.999898 6.68504e-06
6 109.47 0.000521516
---------------- Step 2040000 ----- CPU = 6795.2033 (sec) ----------------
TotEng = -3315.8916 KinEng = 630.2413 Temp = 290.9627
PotEng = -3946.1328 E_bond = 1.0757 E_angle = 5.1655
E_dihed = 0.5871 E_impro = 0.0000 E_vdwl = 729.4047
E_coul = 14828.2100 E_long = -19510.5758 Press = -723.2509
Volume = 11204.1665
SHAKE stats (type/ave/delta) on step 2045000
2 1.09007 9.38291e-07
4 0.945065 0
5 1.00007 8.60052e-06
6 109.47 0.000774308
---------------- Step 2045000 ----- CPU = 6812.5879 (sec) ----------------
TotEng = -3360.3237 KinEng = 627.8304 Temp = 289.8497
PotEng = -3988.1542 E_bond = 0.0749 E_angle = 4.9626
E_dihed = 0.1600 E_impro = 0.0000 E_vdwl = 761.5831
E_coul = 14756.8552 E_long = -19511.7900 Press = -155.2502
Volume = 10925.7957
SHAKE stats (type/ave/delta) on step 2050000
2 1.08999 8.0654e-07
4 0.944994 0
5 0.999994 9.19963e-06
6 109.47 0.000746602
---------------- Step 2050000 ----- CPU = 6829.5747 (sec) ----------------
TotEng = -3331.0365 KinEng = 671.2489 Temp = 309.8946
PotEng = -4002.2853 E_bond = 2.1205 E_angle = 3.9064
E_dihed = 0.7248 E_impro = 0.0000 E_vdwl = 734.0738
E_coul = 14768.3019 E_long = -19511.4127 Press = -200.4542
Volume = 10715.9227
SHAKE stats (type/ave/delta) on step 2055000
2 1.09008 1.14923e-06
4 0.945068 0
5 1.00007 7.45819e-06
6 109.47 0.000558633
---------------- Step 2055000 ----- CPU = 6846.5274 (sec) ----------------
TotEng = -3375.6013 KinEng = 645.0161 Temp = 297.7838
PotEng = -4020.6174 E_bond = 0.0787 E_angle = 3.1411
E_dihed = 0.4679 E_impro = 0.0000 E_vdwl = 760.1986
E_coul = 14726.2592 E_long = -19510.7629 Press = -249.1597
Volume = 10930.9517
SHAKE stats (type/ave/delta) on step 2060000
2 1.09 1.64818e-06
4 0.945003 0
5 1 8.6375e-06
6 109.47 0.000762168
---------------- Step 2060000 ----- CPU = 6863.5227 (sec) ----------------
TotEng = -3389.3605 KinEng = 646.7117 Temp = 298.5666
PotEng = -4036.0722 E_bond = 0.7687 E_angle = 5.6309
E_dihed = 1.3766 E_impro = 0.0000 E_vdwl = 788.6075
E_coul = 14681.8646 E_long = -19514.3205 Press = -247.9644
Volume = 11107.7181
SHAKE stats (type/ave/delta) on step 2065000
2 1.09 1.0024e-06
4 0.945002 0
5 1 5.37811e-06
6 109.47 0.000411224
---------------- Step 2065000 ----- CPU = 6880.6004 (sec) ----------------
TotEng = -3325.4620 KinEng = 660.5502 Temp = 304.9554
PotEng = -3986.0123 E_bond = 0.5517 E_angle = 3.5530
E_dihed = 0.2012 E_impro = 0.0000 E_vdwl = 749.4812
E_coul = 14773.0569 E_long = -19512.8562 Press = -481.8974
Volume = 11033.3030
SHAKE stats (type/ave/delta) on step 2070000
2 1.08995 2.021e-06
4 0.94496 0
5 0.999959 1.02328e-05
6 109.47 0.000933059
---------------- Step 2070000 ----- CPU = 6897.5066 (sec) ----------------
TotEng = -3355.0552 KinEng = 634.2660 Temp = 292.8208
PotEng = -3989.3212 E_bond = 0.6592 E_angle = 4.5766
E_dihed = 1.7735 E_impro = 0.0000 E_vdwl = 798.1230
E_coul = 14717.6843 E_long = -19512.1379 Press = 884.5812
Volume = 10771.0432
SHAKE stats (type/ave/delta) on step 2075000
2 1.09005 4.2869e-07
4 0.945043 0
5 1.00005 4.53533e-06
6 109.47 0.000468027
---------------- Step 2075000 ----- CPU = 6913.9817 (sec) ----------------
TotEng = -3340.9245 KinEng = 638.7180 Temp = 294.8761
PotEng = -3979.6425 E_bond = 1.3299 E_angle = 4.3148
E_dihed = 0.5129 E_impro = 0.0000 E_vdwl = 700.5735
E_coul = 14826.5806 E_long = -19512.9541 Press = -1864.5155
Volume = 11216.3182
SHAKE stats (type/ave/delta) on step 2080000
2 1.08989 1.88189e-06
4 0.944902 0
5 0.999898 5.95718e-06
6 109.47 0.000781305
---------------- Step 2080000 ----- CPU = 6930.2935 (sec) ----------------
TotEng = -3374.2918 KinEng = 665.8435 Temp = 307.3991
PotEng = -4040.1354 E_bond = 1.0422 E_angle = 2.3561
E_dihed = 0.9032 E_impro = 0.0000 E_vdwl = 739.6634
E_coul = 14724.8651 E_long = -19508.9654 Press = -779.3082
Volume = 10893.5306
SHAKE stats (type/ave/delta) on step 2085000
2 1.09003 1.55592e-06
4 0.945023 0
5 1.00003 6.26506e-06
6 109.47 0.000701372
---------------- Step 2085000 ----- CPU = 6946.6085 (sec) ----------------
TotEng = -3327.5714 KinEng = 664.3295 Temp = 306.7002
PotEng = -3991.9009 E_bond = 1.9135 E_angle = 5.4831
E_dihed = 1.2872 E_impro = 0.0000 E_vdwl = 754.3941
E_coul = 14753.8134 E_long = -19508.7922 Press = -24.7718
Volume = 10903.5013
SHAKE stats (type/ave/delta) on step 2090000
2 1.08997 5.22296e-07
4 0.944975 0
5 0.999974 5.85966e-06
6 109.47 0.000460519
---------------- Step 2090000 ----- CPU = 6963.0558 (sec) ----------------
TotEng = -3331.4355 KinEng = 659.1870 Temp = 304.3260
PotEng = -3990.6224 E_bond = 0.8227 E_angle = 4.8331
E_dihed = 1.3431 E_impro = 0.0000 E_vdwl = 751.2158
E_coul = 14765.4645 E_long = -19514.3017 Press = -392.1298
Volume = 11095.9079
SHAKE stats (type/ave/delta) on step 2095000
2 1.08993 7.55031e-07
4 0.944938 0
5 0.999935 6.03406e-06
6 109.47 0.000435085
---------------- Step 2095000 ----- CPU = 6979.7429 (sec) ----------------
TotEng = -3382.8787 KinEng = 641.2443 Temp = 296.0424
PotEng = -4024.1230 E_bond = 0.4222 E_angle = 7.2412
E_dihed = 0.4037 E_impro = 0.0000 E_vdwl = 846.6877
E_coul = 14631.6852 E_long = -19510.5630 Press = 1069.6973
Volume = 11102.3350
SHAKE stats (type/ave/delta) on step 2100000
2 1.09003 9.18338e-07
4 0.945025 0
5 1.00003 3.98848e-06
6 109.47 0.000427326
---------------- Step 2100000 ----- CPU = 6996.5236 (sec) ----------------
TotEng = -3319.8232 KinEng = 636.5571 Temp = 293.8785
PotEng = -3956.3804 E_bond = 1.2098 E_angle = 4.8052
E_dihed = 0.4435 E_impro = 0.0000 E_vdwl = 758.2532
E_coul = 14792.8240 E_long = -19513.9160 Press = -266.5782
Volume = 11058.9951
SHAKE stats (type/ave/delta) on step 2105000
2 1.08996 1.11745e-06
4 0.944965 0
5 0.999964 5.20504e-06
6 109.47 0.000543108
---------------- Step 2105000 ----- CPU = 7013.2414 (sec) ----------------
TotEng = -3249.0017 KinEng = 662.8215 Temp = 306.0040
PotEng = -3911.8233 E_bond = 0.2952 E_angle = 3.9603
E_dihed = 0.1986 E_impro = 0.0000 E_vdwl = 734.5168
E_coul = 14858.9324 E_long = -19509.7265 Press = -262.8250
Volume = 11138.4182
SHAKE stats (type/ave/delta) on step 2110000
2 1.09006 3.69276e-06
4 0.945055 0
5 1.00006 9.45829e-06
6 109.47 0.000951951
---------------- Step 2110000 ----- CPU = 7030.0994 (sec) ----------------
TotEng = -3427.7392 KinEng = 652.7335 Temp = 301.3466
PotEng = -4080.4727 E_bond = 0.0024 E_angle = 5.3476
E_dihed = 0.4044 E_impro = 0.0000 E_vdwl = 758.2092
E_coul = 14668.0999 E_long = -19512.5361 Press = -758.5565
Volume = 10921.3522
SHAKE stats (type/ave/delta) on step 2115000
2 1.09 1.06979e-06
4 0.945 0
5 1 6.50905e-06
6 109.47 0.000544789
---------------- Step 2115000 ----- CPU = 7046.8365 (sec) ----------------
TotEng = -3347.5213 KinEng = 660.9306 Temp = 305.1310
PotEng = -4008.4519 E_bond = 1.0689 E_angle = 4.2128
E_dihed = 0.3574 E_impro = 0.0000 E_vdwl = 760.9394
E_coul = 14736.2373 E_long = -19511.2678 Press = -543.1429
Volume = 11145.1508
SHAKE stats (type/ave/delta) on step 2120000
2 1.09001 2.47325e-06
4 0.94501 0
5 1.00001 7.04276e-06
6 109.47 0.000519549
---------------- Step 2120000 ----- CPU = 7063.8810 (sec) ----------------
TotEng = -3381.1367 KinEng = 616.0473 Temp = 284.4098
PotEng = -3997.1840 E_bond = 0.0871 E_angle = 4.1665
E_dihed = 0.4973 E_impro = 0.0000 E_vdwl = 757.6911
E_coul = 14749.5324 E_long = -19509.1584 Press = -447.6729
Volume = 11039.1997
SHAKE stats (type/ave/delta) on step 2125000
2 1.08996 2.34101e-07
4 0.944966 0
5 0.999965 3.39569e-06
6 109.47 0.000352313
---------------- Step 2125000 ----- CPU = 7081.1833 (sec) ----------------
TotEng = -3345.8077 KinEng = 650.5348 Temp = 300.3316
PotEng = -3996.3425 E_bond = 0.0013 E_angle = 6.7886
E_dihed = 1.1543 E_impro = 0.0000 E_vdwl = 702.1009
E_coul = 14804.9102 E_long = -19511.2978 Press = -1146.9373
Volume = 10949.3248
SHAKE stats (type/ave/delta) on step 2130000
2 1.09012 2.34405e-06
4 0.945104 0
5 1.00011 5.93524e-06
6 109.47 0.000418236
---------------- Step 2130000 ----- CPU = 7096.8580 (sec) ----------------
TotEng = -3372.6054 KinEng = 641.6594 Temp = 296.2341
PotEng = -4014.2648 E_bond = 0.2719 E_angle = 4.4212
E_dihed = 0.3250 E_impro = 0.0000 E_vdwl = 760.5570
E_coul = 14730.6093 E_long = -19510.4492 Press = -316.1642
Volume = 11065.6750
SHAKE stats (type/ave/delta) on step 2135000
2 1.08998 2.19288e-06
4 0.944983 0
5 0.999982 5.94064e-06
6 109.47 0.000577224
---------------- Step 2135000 ----- CPU = 7112.7318 (sec) ----------------
TotEng = -3317.2920 KinEng = 647.7524 Temp = 299.0470
PotEng = -3965.0444 E_bond = 0.2683 E_angle = 7.6485
E_dihed = 0.1332 E_impro = 0.0000 E_vdwl = 749.8749
E_coul = 14788.3290 E_long = -19511.2983 Press = -391.0497
Volume = 11104.0579
SHAKE stats (type/ave/delta) on step 2140000
2 1.08994 5.85899e-07
4 0.944951 0
5 0.999949 3.8853e-06
6 109.47 0.000379124
---------------- Step 2140000 ----- CPU = 7127.9995 (sec) ----------------
TotEng = -3344.6136 KinEng = 654.5254 Temp = 302.1739
PotEng = -3999.1390 E_bond = 0.0434 E_angle = 2.8739
E_dihed = 0.1674 E_impro = 0.0000 E_vdwl = 753.0116
E_coul = 14759.7053 E_long = -19514.9406 Press = -338.0558
Volume = 11043.0178
SHAKE stats (type/ave/delta) on step 2145000
2 1.09002 3.25593e-07
4 0.945017 0
5 1.00002 3.91649e-06
6 109.47 0.000385553
---------------- Step 2145000 ----- CPU = 7143.4565 (sec) ----------------
TotEng = -3301.4495 KinEng = 651.6105 Temp = 300.8282
PotEng = -3953.0600 E_bond = 1.1082 E_angle = 7.3340
E_dihed = 0.3445 E_impro = 0.0000 E_vdwl = 714.1201
E_coul = 14832.8783 E_long = -19508.8451 Press = -1089.4137
Volume = 11043.0026
SHAKE stats (type/ave/delta) on step 2150000
2 1.08995 1.45625e-06
4 0.944957 0
5 0.999955 7.04183e-06
6 109.47 0.000787706
---------------- Step 2150000 ----- CPU = 7158.5065 (sec) ----------------
TotEng = -3355.0501 KinEng = 652.0678 Temp = 301.0393
PotEng = -4007.1179 E_bond = 1.9156 E_angle = 2.0869
E_dihed = 0.2596 E_impro = 0.0000 E_vdwl = 760.6793
E_coul = 14741.4431 E_long = -19513.5024 Press = 387.9165
Volume = 10800.3131
SHAKE stats (type/ave/delta) on step 2155000
2 1.09019 4.86059e-07
4 0.945161 0
5 1.00017 4.97655e-06
6 109.47 0.000396439
---------------- Step 2155000 ----- CPU = 7175.0138 (sec) ----------------
TotEng = -3320.8885 KinEng = 645.4184 Temp = 297.9695
PotEng = -3966.3069 E_bond = 0.0544 E_angle = 5.3441
E_dihed = 1.9110 E_impro = 0.0000 E_vdwl = 700.4922
E_coul = 14836.5902 E_long = -19510.6989 Press = -1053.0282
Volume = 10947.0325
SHAKE stats (type/ave/delta) on step 2160000
2 1.09002 2.50644e-06
4 0.94502 0
5 1.00002 9.89236e-06
6 109.47 0.000993539
---------------- Step 2160000 ----- CPU = 7191.8780 (sec) ----------------
TotEng = -3323.1040 KinEng = 634.8153 Temp = 293.0744
PotEng = -3957.9193 E_bond = 2.0570 E_angle = 3.9943
E_dihed = 1.4726 E_impro = 0.0000 E_vdwl = 701.3485
E_coul = 14843.1531 E_long = -19509.9448 Press = -1479.4202
Volume = 11052.8346
SHAKE stats (type/ave/delta) on step 2165000
2 1.09004 8.64495e-07
4 0.945033 0
5 1.00004 5.31673e-06
6 109.47 0.000499385
---------------- Step 2165000 ----- CPU = 7209.0858 (sec) ----------------
TotEng = -3402.6025 KinEng = 650.7805 Temp = 300.4450
PotEng = -4053.3829 E_bond = 1.6998 E_angle = 3.0704
E_dihed = 0.2697 E_impro = 0.0000 E_vdwl = 761.3278
E_coul = 14689.6708 E_long = -19509.4214 Press = -927.5845
Volume = 11291.8472
SHAKE stats (type/ave/delta) on step 2170000
2 1.08998 1.59593e-07
4 0.944982 0
5 0.999982 5.60691e-06
6 109.47 0.000359423
---------------- Step 2170000 ----- CPU = 7225.9508 (sec) ----------------
TotEng = -3309.4792 KinEng = 665.2887 Temp = 307.1430
PotEng = -3974.7679 E_bond = 0.4459 E_angle = 4.5921
E_dihed = 0.5707 E_impro = 0.0000 E_vdwl = 733.6340
E_coul = 14798.5765 E_long = -19512.5873 Press = -845.7246
Volume = 10989.1774
SHAKE stats (type/ave/delta) on step 2175000
2 1.08997 3.08246e-08
4 0.944972 1.55431e-15
5 0.999972 4.1338e-06
6 109.47 0.000383419
---------------- Step 2175000 ----- CPU = 7242.5911 (sec) ----------------
TotEng = -3349.0893 KinEng = 670.7946 Temp = 309.6849
PotEng = -4019.8840 E_bond = 0.1811 E_angle = 3.2891
E_dihed = 0.2203 E_impro = 0.0000 E_vdwl = 778.4882
E_coul = 14706.6215 E_long = -19508.6842 Press = -44.7913
Volume = 11045.2823
SHAKE stats (type/ave/delta) on step 2180000
2 1.08995 1.02261e-06
4 0.944958 0
5 0.999957 9.78234e-06
6 109.47 0.00071011
---------------- Step 2180000 ----- CPU = 7259.0508 (sec) ----------------
TotEng = -3411.9610 KinEng = 602.2460 Temp = 278.0381
PotEng = -4014.2069 E_bond = 0.2172 E_angle = 4.4574
E_dihed = 0.3588 E_impro = 0.0000 E_vdwl = 768.5731
E_coul = 14722.5467 E_long = -19510.3602 Press = -581.6204
Volume = 11176.2236
SHAKE stats (type/ave/delta) on step 2185000
2 1.08986 1.8893e-06
4 0.94488 0
5 0.999874 7.83423e-06
6 109.47 0.000779773
---------------- Step 2185000 ----- CPU = 7275.8557 (sec) ----------------
TotEng = -3338.8403 KinEng = 646.4387 Temp = 298.4405
PotEng = -3985.2790 E_bond = 0.2246 E_angle = 2.8743
E_dihed = 0.6693 E_impro = 0.0000 E_vdwl = 766.5649
E_coul = 14756.3410 E_long = -19511.9531 Press = -120.6141
Volume = 11098.1898
SHAKE stats (type/ave/delta) on step 2190000
2 1.08999 1.9369e-06
4 0.944991 0
5 0.999992 5.98951e-06
6 109.47 0.000662089
---------------- Step 2190000 ----- CPU = 7292.6703 (sec) ----------------
TotEng = -3348.9371 KinEng = 663.3017 Temp = 306.2257
PotEng = -4012.2388 E_bond = 1.8714 E_angle = 2.0287
E_dihed = 0.6721 E_impro = 0.0000 E_vdwl = 742.5523
E_coul = 14752.8707 E_long = -19512.2339 Press = -293.9876
Volume = 10799.4250
SHAKE stats (type/ave/delta) on step 2195000
2 1.08996 8.57696e-07
4 0.944968 0
5 0.999966 8.11592e-06
6 109.47 0.000931669
---------------- Step 2195000 ----- CPU = 7309.2717 (sec) ----------------
TotEng = -3385.9372 KinEng = 632.6277 Temp = 292.0644
PotEng = -4018.5649 E_bond = 0.0267 E_angle = 3.6159
E_dihed = 0.3153 E_impro = 0.0000 E_vdwl = 812.6217
E_coul = 14677.7534 E_long = -19512.8980 Press = 829.8772
Volume = 10762.6101
SHAKE stats (type/ave/delta) on step 2200000
2 1.09001 2.87976e-06
4 0.945011 0
5 1.00001 1.01524e-05
6 109.47 0.00100662
---------------- Step 2200000 ----- CPU = 7325.6365 (sec) ----------------
TotEng = -3340.2461 KinEng = 646.4533 Temp = 298.4473
PotEng = -3986.6994 E_bond = 0.0978 E_angle = 2.5774
E_dihed = 1.3500 E_impro = 0.0000 E_vdwl = 863.8515
E_coul = 14656.1211 E_long = -19510.6972 Press = 1805.1466
Volume = 10951.6259
SHAKE stats (type/ave/delta) on step 2205000
2 1.09002 2.43018e-06
4 0.945015 0
5 1.00002 1.05573e-05
6 109.47 0.000686955
---------------- Step 2205000 ----- CPU = 7342.2875 (sec) ----------------
TotEng = -3317.3373 KinEng = 648.3292 Temp = 299.3133
PotEng = -3965.6664 E_bond = 0.3295 E_angle = 3.7801
E_dihed = 0.8136 E_impro = 0.0000 E_vdwl = 738.7482
E_coul = 14800.0734 E_long = -19509.4114 Press = -204.0888
Volume = 10863.9330
SHAKE stats (type/ave/delta) on step 2210000
2 1.09001 5.9768e-07
4 0.945008 0
5 1.00001 4.87442e-06
6 109.47 0.000432223
---------------- Step 2210000 ----- CPU = 7359.0123 (sec) ----------------
TotEng = -3373.1059 KinEng = 644.5394 Temp = 297.5637
PotEng = -4017.6453 E_bond = 0.3673 E_angle = 6.4312
E_dihed = 1.0848 E_impro = 0.0000 E_vdwl = 803.9387
E_coul = 14681.1777 E_long = -19510.6451 Press = 422.1299
Volume = 10974.3890
SHAKE stats (type/ave/delta) on step 2215000
2 1.0901 2.90079e-06
4 0.945092 0
5 1.0001 6.5598e-06
6 109.47 0.000595545
---------------- Step 2215000 ----- CPU = 7376.1184 (sec) ----------------
TotEng = -3355.5756 KinEng = 654.9156 Temp = 302.3541
PotEng = -4010.4913 E_bond = 0.7470 E_angle = 3.2403
E_dihed = 0.6189 E_impro = 0.0000 E_vdwl = 780.0247
E_coul = 14716.5361 E_long = -19511.6582 Press = -92.6586
Volume = 11045.9866
SHAKE stats (type/ave/delta) on step 2220000
2 1.08998 2.5922e-06
4 0.944987 0
5 0.999987 1.05262e-05
6 109.47 0.000650247
---------------- Step 2220000 ----- CPU = 7393.1487 (sec) ----------------
TotEng = -3347.8681 KinEng = 647.3091 Temp = 298.8424
PotEng = -3995.1772 E_bond = 0.0635 E_angle = 4.0804
E_dihed = 0.7005 E_impro = 0.0000 E_vdwl = 829.2893
E_coul = 14683.0652 E_long = -19512.3761 Press = 1223.2191
Volume = 10954.7237
SHAKE stats (type/ave/delta) on step 2225000
2 1.08997 1.77956e-06
4 0.944977 0
5 0.999977 1.11477e-05
6 109.47 0.000851507
---------------- Step 2225000 ----- CPU = 7410.6352 (sec) ----------------
TotEng = -3328.0103 KinEng = 674.2216 Temp = 311.2670
PotEng = -4002.2319 E_bond = 0.5057 E_angle = 3.9360
E_dihed = 0.2482 E_impro = 0.0000 E_vdwl = 724.1475
E_coul = 14780.2041 E_long = -19511.2734 Press = -1073.5892
Volume = 11179.1856
SHAKE stats (type/ave/delta) on step 2230000
2 1.09001 1.10988e-06
4 0.945006 0
5 1.00001 7.02409e-06
6 109.47 0.000585852
---------------- Step 2230000 ----- CPU = 7427.5969 (sec) ----------------
TotEng = -3322.6616 KinEng = 686.6770 Temp = 317.0173
PotEng = -4009.3386 E_bond = 0.2957 E_angle = 5.2905
E_dihed = 1.0261 E_impro = 0.0000 E_vdwl = 742.1240
E_coul = 14751.6920 E_long = -19509.7669 Press = -397.3695
Volume = 10865.0144
SHAKE stats (type/ave/delta) on step 2235000
2 1.08993 7.41621e-07
4 0.94494 0
5 0.999937 3.89517e-06
6 109.47 0.000377526
---------------- Step 2235000 ----- CPU = 7444.5926 (sec) ----------------
TotEng = -3329.0646 KinEng = 634.0188 Temp = 292.7067
PotEng = -3963.0834 E_bond = 0.2854 E_angle = 6.4871
E_dihed = 0.1860 E_impro = 0.0000 E_vdwl = 741.1124
E_coul = 14800.1833 E_long = -19511.3376 Press = -392.8817
Volume = 11096.7759
SHAKE stats (type/ave/delta) on step 2240000
2 1.09004 5.11962e-08
4 0.945036 0
5 1.00004 4.02713e-06
6 109.47 0.000362547
---------------- Step 2240000 ----- CPU = 7461.7696 (sec) ----------------
TotEng = -3358.9449 KinEng = 631.7013 Temp = 291.6367
PotEng = -3990.6463 E_bond = 0.7008 E_angle = 7.0095
E_dihed = 0.7389 E_impro = 0.0000 E_vdwl = 713.1320
E_coul = 14799.2753 E_long = -19511.5028 Press = -1571.8393
Volume = 11172.7182
SHAKE stats (type/ave/delta) on step 2245000
2 1.09012 5.39575e-07
4 0.945106 0
5 1.00011 5.45589e-06
6 109.47 0.000479413
---------------- Step 2245000 ----- CPU = 7479.0598 (sec) ----------------
TotEng = -3382.8597 KinEng = 652.6793 Temp = 301.3216
PotEng = -4035.5389 E_bond = 0.5987 E_angle = 3.0263
E_dihed = 1.3046 E_impro = 0.0000 E_vdwl = 785.6608
E_coul = 14689.0560 E_long = -19515.1852 Press = 173.1286
Volume = 10793.0648
SHAKE stats (type/ave/delta) on step 2250000
2 1.09015 6.11511e-07
4 0.945132 1.11022e-15
5 1.00014 4.12491e-06
6 109.47 0.000380253
---------------- Step 2250000 ----- CPU = 7496.0897 (sec) ----------------
TotEng = -3276.4266 KinEng = 651.4122 Temp = 300.7366
PotEng = -3927.8388 E_bond = 0.0719 E_angle = 5.2908
E_dihed = 1.0738 E_impro = 0.0000 E_vdwl = 749.5850
E_coul = 14822.6606 E_long = -19506.5210 Press = 245.3642
Volume = 10873.1745
SHAKE stats (type/ave/delta) on step 2255000
2 1.09019 4.94101e-07
4 0.945161 0
5 1.00017 6.32468e-06
6 109.47 0.000636753
---------------- Step 2255000 ----- CPU = 7511.6922 (sec) ----------------
TotEng = -3247.1446 KinEng = 644.8506 Temp = 297.7074
PotEng = -3891.9952 E_bond = 0.7289 E_angle = 4.9529
E_dihed = 1.8462 E_impro = 0.0000 E_vdwl = 801.5963
E_coul = 14812.6436 E_long = -19513.7631 Press = 1584.9650
Volume = 10854.6088
SHAKE stats (type/ave/delta) on step 2260000
2 1.08991 3.88303e-07
4 0.94492 0
5 0.999916 3.8758e-06
6 109.47 0.000421211
---------------- Step 2260000 ----- CPU = 7527.8438 (sec) ----------------
TotEng = -3325.3746 KinEng = 661.0130 Temp = 305.1690
PotEng = -3986.3876 E_bond = 0.4244 E_angle = 5.0941
E_dihed = 0.8285 E_impro = 0.0000 E_vdwl = 718.0766
E_coul = 14803.3513 E_long = -19514.1626 Press = -741.6908
Volume = 10907.6169
SHAKE stats (type/ave/delta) on step 2265000
2 1.08986 4.253e-07
4 0.944876 0
5 0.99987 4.77009e-06
6 109.47 0.000524697
---------------- Step 2265000 ----- CPU = 7543.8793 (sec) ----------------
TotEng = -3338.4854 KinEng = 650.4819 Temp = 300.3072
PotEng = -3988.9673 E_bond = 1.5520 E_angle = 7.0943
E_dihed = 1.1238 E_impro = 0.0000 E_vdwl = 775.6668
E_coul = 14737.9933 E_long = -19512.3975 Press = 139.2486
Volume = 11056.8253
SHAKE stats (type/ave/delta) on step 2270000
2 1.09001 1.66654e-06
4 0.945012 0
5 1.00001 6.8688e-06
6 109.47 0.000648747
---------------- Step 2270000 ----- CPU = 7559.7721 (sec) ----------------
TotEng = -3360.4242 KinEng = 622.6866 Temp = 287.4749
PotEng = -3983.1108 E_bond = 0.1782 E_angle = 1.8026
E_dihed = 0.2492 E_impro = 0.0000 E_vdwl = 748.9086
E_coul = 14777.2247 E_long = -19511.4742 Press = -376.7132
Volume = 11040.4986
SHAKE stats (type/ave/delta) on step 2275000
2 1.09001 1.03796e-06
4 0.945004 0
5 1.00001 7.01964e-06
6 109.47 0.000550738
---------------- Step 2275000 ----- CPU = 7575.7094 (sec) ----------------
TotEng = -3355.9305 KinEng = 642.0885 Temp = 296.4322
PotEng = -3998.0191 E_bond = 0.0052 E_angle = 5.6306
E_dihed = 1.0987 E_impro = 0.0000 E_vdwl = 716.1626
E_coul = 14787.1068 E_long = -19508.0229 Press = -817.4756
Volume = 10730.2180
SHAKE stats (type/ave/delta) on step 2280000
2 1.09016 6.67235e-07
4 0.945135 0
5 1.00015 8.05339e-06
6 109.47 0.000592295
---------------- Step 2280000 ----- CPU = 7593.8896 (sec) ----------------
TotEng = -3371.7446 KinEng = 634.5977 Temp = 292.9739
PotEng = -4006.3423 E_bond = 0.3685 E_angle = 2.3983
E_dihed = 0.6073 E_impro = 0.0000 E_vdwl = 771.7948
E_coul = 14733.7925 E_long = -19515.3036 Press = -244.0570
Volume = 11043.9117
SHAKE stats (type/ave/delta) on step 2285000
2 1.08993 9.34874e-08
4 0.944943 0
5 0.999941 4.82679e-06
6 109.47 0.000380374
---------------- Step 2285000 ----- CPU = 7611.2007 (sec) ----------------
TotEng = -3364.9087 KinEng = 633.3223 Temp = 292.3851
PotEng = -3998.2310 E_bond = 0.1269 E_angle = 1.9440
E_dihed = 0.2225 E_impro = 0.0000 E_vdwl = 747.0193
E_coul = 14766.7998 E_long = -19514.3434 Press = -73.7784
Volume = 10795.4490
SHAKE stats (type/ave/delta) on step 2290000
2 1.09009 1.83658e-06
4 0.945076 0
5 1.00008 1.11802e-05
6 109.47 0.000954322
---------------- Step 2290000 ----- CPU = 7628.7737 (sec) ----------------
TotEng = -3349.3813 KinEng = 662.5040 Temp = 305.8574
PotEng = -4011.8853 E_bond = 1.1707 E_angle = 3.0034
E_dihed = 0.1200 E_impro = 0.0000 E_vdwl = 782.5981
E_coul = 14711.9635 E_long = -19510.7410 Press = 369.8092
Volume = 10895.7838
SHAKE stats (type/ave/delta) on step 2295000
2 1.09016 4.03449e-07
4 0.945138 0
5 1.00015 5.34165e-06
6 109.47 0.000509314
---------------- Step 2295000 ----- CPU = 7646.0274 (sec) ----------------
TotEng = -3347.8769 KinEng = 656.1158 Temp = 302.9081
PotEng = -4003.9927 E_bond = 0.6896 E_angle = 3.1834
E_dihed = 0.4284 E_impro = 0.0000 E_vdwl = 757.1483
E_coul = 14744.4697 E_long = -19509.9120 Press = -123.9757
Volume = 10971.0925
SHAKE stats (type/ave/delta) on step 2300000
2 1.08993 3.99973e-07
4 0.944937 0
5 0.999934 4.18436e-06
6 109.47 0.000426241
---------------- Step 2300000 ----- CPU = 7663.1699 (sec) ----------------
TotEng = -3258.6601 KinEng = 715.1087 Temp = 330.1433
PotEng = -3973.7688 E_bond = 0.7860 E_angle = 4.3374
E_dihed = 0.9335 E_impro = 0.0000 E_vdwl = 762.7554
E_coul = 14768.3578 E_long = -19510.9389 Press = 163.2607
Volume = 10944.2745
SHAKE stats (type/ave/delta) on step 2305000
2 1.09006 7.99548e-07
4 0.945053 0
5 1.00006 4.43166e-06
6 109.47 0.000400429
---------------- Step 2305000 ----- CPU = 7680.3336 (sec) ----------------
TotEng = -3376.3841 KinEng = 645.7423 Temp = 298.1190
PotEng = -4022.1264 E_bond = 0.6590 E_angle = 3.8933
E_dihed = 0.2024 E_impro = 0.0000 E_vdwl = 782.5538
E_coul = 14702.2251 E_long = -19511.6600 Press = -68.1785
Volume = 11003.9890
SHAKE stats (type/ave/delta) on step 2310000
2 1.08992 1.90703e-06
4 0.944931 0
5 0.999929 7.02564e-06
6 109.47 0.00066118
---------------- Step 2310000 ----- CPU = 7697.3050 (sec) ----------------
TotEng = -3395.0170 KinEng = 634.7641 Temp = 293.0507
PotEng = -4029.7810 E_bond = 0.3918 E_angle = 3.3302
E_dihed = 1.0799 E_impro = 0.0000 E_vdwl = 803.0415
E_coul = 14673.2661 E_long = -19510.8905 Press = 625.2607
Volume = 10931.4526
SHAKE stats (type/ave/delta) on step 2315000
2 1.08983 1.7098e-06
4 0.944854 0
5 0.999846 8.71044e-06
6 109.47 0.00060087
---------------- Step 2315000 ----- CPU = 7714.3298 (sec) ----------------
TotEng = -3288.6717 KinEng = 651.4103 Temp = 300.7358
PotEng = -3940.0820 E_bond = 0.1354 E_angle = 2.9324
E_dihed = 0.2195 E_impro = 0.0000 E_vdwl = 802.1006
E_coul = 14761.7652 E_long = -19507.2352 Press = 1202.4123
Volume = 10911.4436
SHAKE stats (type/ave/delta) on step 2320000
2 1.0899 9.5974e-07
4 0.944913 0
5 0.999911 8.25306e-06
6 109.47 0.000696874
---------------- Step 2320000 ----- CPU = 7731.2961 (sec) ----------------
TotEng = -3333.9011 KinEng = 627.1221 Temp = 289.5227
PotEng = -3961.0233 E_bond = 0.0152 E_angle = 3.2017
E_dihed = 0.3468 E_impro = 0.0000 E_vdwl = 696.5600
E_coul = 14852.2860 E_long = -19513.4330 Press = -942.5840
Volume = 10886.4456
SHAKE stats (type/ave/delta) on step 2325000
2 1.08994 2.88023e-06
4 0.944948 0
5 0.999946 9.34567e-06
6 109.47 0.000890166
---------------- Step 2325000 ----- CPU = 7748.4755 (sec) ----------------
TotEng = -3319.2002 KinEng = 662.3341 Temp = 305.7789
PotEng = -3981.5343 E_bond = 0.1689 E_angle = 3.0691
E_dihed = 0.1042 E_impro = 0.0000 E_vdwl = 727.2639
E_coul = 14797.4693 E_long = -19509.6097 Press = -574.2034
Volume = 10960.1550
SHAKE stats (type/ave/delta) on step 2330000
2 1.0899 9.67982e-07
4 0.944914 0
5 0.99991 3.7771e-06
6 109.47 0.000463426
---------------- Step 2330000 ----- CPU = 7764.9907 (sec) ----------------
TotEng = -3311.4102 KinEng = 668.3098 Temp = 308.5377
PotEng = -3979.7200 E_bond = 0.5338 E_angle = 2.1320
E_dihed = 0.2971 E_impro = 0.0000 E_vdwl = 714.3440
E_coul = 14813.4114 E_long = -19510.4382 Press = -859.7667
Volume = 10960.1718
SHAKE stats (type/ave/delta) on step 2335000
2 1.09005 1.49745e-06
4 0.945046 0
5 1.00005 5.07988e-06
6 109.47 0.00058337
---------------- Step 2335000 ----- CPU = 7781.7705 (sec) ----------------
TotEng = -3319.6309 KinEng = 662.2824 Temp = 305.7551
PotEng = -3981.9134 E_bond = 1.2236 E_angle = 2.8155
E_dihed = 0.6398 E_impro = 0.0000 E_vdwl = 732.6696
E_coul = 14790.5061 E_long = -19509.7680 Press = -69.2268
Volume = 10700.9555
SHAKE stats (type/ave/delta) on step 2340000
2 1.09003 3.67633e-07
4 0.945029 0
5 1.00003 3.88224e-06
6 109.47 0.000348713
---------------- Step 2340000 ----- CPU = 7798.4622 (sec) ----------------
TotEng = -3339.6482 KinEng = 642.5144 Temp = 296.6288
PotEng = -3982.1626 E_bond = 0.5664 E_angle = 1.2656
E_dihed = 0.6237 E_impro = 0.0000 E_vdwl = 730.5593
E_coul = 14794.1572 E_long = -19509.3348 Press = -581.6387
Volume = 11036.8374
SHAKE stats (type/ave/delta) on step 2345000
2 1.09005 2.43892e-07
4 0.945046 0
5 1.00005 3.82813e-06
6 109.47 0.000410002
---------------- Step 2345000 ----- CPU = 7815.3555 (sec) ----------------
TotEng = -3305.0263 KinEng = 675.9810 Temp = 312.0793
PotEng = -3981.0073 E_bond = 0.1118 E_angle = 3.4403
E_dihed = 1.3019 E_impro = 0.0000 E_vdwl = 744.5216
E_coul = 14782.5429 E_long = -19512.9258 Press = -272.0008
Volume = 11057.3587
SHAKE stats (type/ave/delta) on step 2350000
2 1.09008 4.61678e-07
4 0.945073 0
5 1.00008 3.84904e-06
6 109.47 0.000350841
---------------- Step 2350000 ----- CPU = 7832.7329 (sec) ----------------
TotEng = -3348.9015 KinEng = 634.9372 Temp = 293.1306
PotEng = -3983.8387 E_bond = 1.5754 E_angle = 4.5247
E_dihed = 0.0634 E_impro = 0.0000 E_vdwl = 739.0015
E_coul = 14783.4789 E_long = -19512.4824 Press = -2.0180
Volume = 10765.0999
SHAKE stats (type/ave/delta) on step 2355000
2 1.09016 4.44161e-07
4 0.94514 0
5 1.00015 3.77968e-06
6 109.47 0.000426588
---------------- Step 2355000 ----- CPU = 7849.3404 (sec) ----------------
TotEng = -3307.5319 KinEng = 661.8702 Temp = 305.5648
PotEng = -3969.4022 E_bond = 1.0023 E_angle = 3.9520
E_dihed = 1.7594 E_impro = 0.0000 E_vdwl = 747.0020
E_coul = 14788.3130 E_long = -19511.4308 Press = -333.1660
Volume = 11012.9498
SHAKE stats (type/ave/delta) on step 2360000
2 1.09004 4.01336e-06
4 0.945039 0
5 1.00004 9.59861e-06
6 109.47 0.0010319
---------------- Step 2360000 ----- CPU = 7866.2351 (sec) ----------------
TotEng = -3379.0886 KinEng = 636.2612 Temp = 293.7419
PotEng = -4015.3498 E_bond = 0.4076 E_angle = 6.8003
E_dihed = 0.3277 E_impro = 0.0000 E_vdwl = 782.4524
E_coul = 14705.8947 E_long = -19511.2323 Press = -345.9638
Volume = 11172.2516
SHAKE stats (type/ave/delta) on step 2365000
2 1.08988 6.67315e-06
4 0.944901 0
5 0.999893 8.80395e-06
6 109.47 0.00102701
---------------- Step 2365000 ----- CPU = 7883.0065 (sec) ----------------
TotEng = -3382.2518 KinEng = 643.4949 Temp = 297.0815
PotEng = -4025.7467 E_bond = 0.4029 E_angle = 4.7562
E_dihed = 0.4395 E_impro = 0.0000 E_vdwl = 804.6748
E_coul = 14678.6084 E_long = -19514.6285 Press = 694.4564
Volume = 10898.2362
SHAKE stats (type/ave/delta) on step 2370000
2 1.08999 8.77792e-07
4 0.94499 0
5 0.99999 3.47679e-06
6 109.47 0.000391494
---------------- Step 2370000 ----- CPU = 7899.7567 (sec) ----------------
TotEng = -3349.6036 KinEng = 650.2645 Temp = 300.2068
PotEng = -3999.8680 E_bond = 0.8405 E_angle = 3.0076
E_dihed = 0.4050 E_impro = 0.0000 E_vdwl = 790.9808
E_coul = 14717.8903 E_long = -19512.9922 Press = 482.7137
Volume = 11036.1177
SHAKE stats (type/ave/delta) on step 2375000
2 1.0899 1.50355e-06
4 0.944909 0
5 0.999905 3.76658e-06
6 109.47 0.000383507
---------------- Step 2375000 ----- CPU = 7916.3794 (sec) ----------------
TotEng = -3323.4039 KinEng = 659.7949 Temp = 304.6067
PotEng = -3983.1988 E_bond = 0.7935 E_angle = 3.4385
E_dihed = 0.1116 E_impro = 0.0000 E_vdwl = 766.9427
E_coul = 14756.5138 E_long = -19510.9989 Press = 232.2734
Volume = 11078.9119
SHAKE stats (type/ave/delta) on step 2380000
2 1.08992 7.64164e-07
4 0.944928 0
5 0.999925 5.78322e-06
6 109.47 0.000703636
---------------- Step 2380000 ----- CPU = 7932.0120 (sec) ----------------
TotEng = -3388.8570 KinEng = 631.5964 Temp = 291.5883
PotEng = -4020.4534 E_bond = 0.1151 E_angle = 7.2266
E_dihed = 0.2337 E_impro = 0.0000 E_vdwl = 810.2263
E_coul = 14673.2970 E_long = -19511.5521 Press = 571.1572
Volume = 10921.6045
SHAKE stats (type/ave/delta) on step 2385000
2 1.09002 6.24492e-07
4 0.945016 0
5 1.00002 4.97756e-06
6 109.47 0.000448533
---------------- Step 2385000 ----- CPU = 7947.6527 (sec) ----------------
TotEng = -3380.3285 KinEng = 629.1012 Temp = 290.4363
PotEng = -4009.4297 E_bond = 0.2561 E_angle = 5.9776
E_dihed = 0.9036 E_impro = 0.0000 E_vdwl = 781.4969
E_coul = 14716.1986 E_long = -19514.2625 Press = 82.4451
Volume = 10929.3402
SHAKE stats (type/ave/delta) on step 2390000
2 1.09003 2.14587e-06
4 0.945026 0
5 1.00003 8.09459e-06
6 109.47 0.000694253
---------------- Step 2390000 ----- CPU = 7963.5464 (sec) ----------------
TotEng = -3316.0124 KinEng = 672.8948 Temp = 310.6545
PotEng = -3988.9072 E_bond = 0.1803 E_angle = 5.4365
E_dihed = 0.2854 E_impro = 0.0000 E_vdwl = 831.9342
E_coul = 14687.6139 E_long = -19514.3574 Press = 1164.0252
Volume = 11064.3018
SHAKE stats (type/ave/delta) on step 2395000
2 1.0899 2.21582e-07
4 0.944916 0
5 0.999912 4.3312e-06
6 109.47 0.000350865
---------------- Step 2395000 ----- CPU = 7979.0299 (sec) ----------------
TotEng = -3372.4318 KinEng = 632.2362 Temp = 291.8837
PotEng = -4004.6680 E_bond = 0.3651 E_angle = 3.2349
E_dihed = 1.1200 E_impro = 0.0000 E_vdwl = 749.5128
E_coul = 14751.6928 E_long = -19510.5937 Press = -859.8524
Volume = 11286.3160
SHAKE stats (type/ave/delta) on step 2400000
2 1.09006 1.63263e-06
4 0.945049 0
5 1.00005 6.99652e-06
6 109.47 0.000551527
---------------- Step 2400000 ----- CPU = 7994.8126 (sec) ----------------
TotEng = -3432.7804 KinEng = 614.3235 Temp = 283.6139
PotEng = -4047.1039 E_bond = 2.3070 E_angle = 2.1689
E_dihed = 0.4588 E_impro = 0.0000 E_vdwl = 737.9489
E_coul = 14721.4518 E_long = -19511.4393 Press = -725.3280
Volume = 10965.0593
SHAKE stats (type/ave/delta) on step 2405000
2 1.08992 1.67244e-06
4 0.944934 0
5 0.999932 1.04096e-05
6 109.47 0.000904696
---------------- Step 2405000 ----- CPU = 8012.1206 (sec) ----------------
TotEng = -3348.6223 KinEng = 656.9904 Temp = 303.3119
PotEng = -4005.6127 E_bond = 0.4604 E_angle = 4.8098
E_dihed = 0.4553 E_impro = 0.0000 E_vdwl = 749.7900
E_coul = 14751.6442 E_long = -19512.7725 Press = -333.2014
Volume = 10917.7040
SHAKE stats (type/ave/delta) on step 2410000
2 1.08993 1.49739e-06
4 0.944937 0
5 0.999934 5.9177e-06
6 109.47 0.00045783
---------------- Step 2410000 ----- CPU = 8029.5753 (sec) ----------------
TotEng = -3362.4090 KinEng = 667.8057 Temp = 308.3050
PotEng = -4030.2147 E_bond = 1.1105 E_angle = 5.5827
E_dihed = 0.2283 E_impro = 0.0000 E_vdwl = 747.5708
E_coul = 14729.0757 E_long = -19513.7828 Press = -270.8462
Volume = 10827.0818
SHAKE stats (type/ave/delta) on step 2415000
2 1.0901 1.60651e-06
4 0.945091 0
5 1.0001 1.18409e-05
6 109.47 0.000792685
---------------- Step 2415000 ----- CPU = 8046.7380 (sec) ----------------
TotEng = -3345.8306 KinEng = 667.5893 Temp = 308.2051
PotEng = -4013.4199 E_bond = 1.1733 E_angle = 4.3072
E_dihed = 0.1475 E_impro = 0.0000 E_vdwl = 741.0729
E_coul = 14752.0192 E_long = -19512.1400 Press = -567.9530
Volume = 10976.2561
SHAKE stats (type/ave/delta) on step 2420000
2 1.09007 2.63366e-07
4 0.945064 0
5 1.00007 5.40119e-06
6 109.47 0.000357236
---------------- Step 2420000 ----- CPU = 8064.4434 (sec) ----------------
TotEng = -3362.1797 KinEng = 645.6956 Temp = 298.0975
PotEng = -4007.8754 E_bond = 0.0501 E_angle = 3.5793
E_dihed = 0.4507 E_impro = 0.0000 E_vdwl = 805.0945
E_coul = 14694.7537 E_long = -19511.8037 Press = 688.3778
Volume = 10908.3348
SHAKE stats (type/ave/delta) on step 2425000
2 1.09012 9.79231e-08
4 0.945108 0
5 1.00012 3.3352e-06
6 109.47 0.000368694
---------------- Step 2425000 ----- CPU = 8081.4098 (sec) ----------------
TotEng = -3366.4605 KinEng = 635.8621 Temp = 293.5577
PotEng = -4002.3227 E_bond = 0.1061 E_angle = 3.5977
E_dihed = 1.1273 E_impro = 0.0000 E_vdwl = 786.6073
E_coul = 14717.1627 E_long = -19510.9237 Press = 284.1108
Volume = 10882.1481
SHAKE stats (type/ave/delta) on step 2430000
2 1.09004 1.93926e-06
4 0.945036 0
5 1.00004 6.08662e-06
6 109.47 0.000510297
---------------- Step 2430000 ----- CPU = 8098.8708 (sec) ----------------
TotEng = -3366.6830 KinEng = 621.4523 Temp = 286.9051
PotEng = -3988.1353 E_bond = 2.0405 E_angle = 2.6133
E_dihed = 0.5686 E_impro = 0.0000 E_vdwl = 760.9360
E_coul = 14757.5671 E_long = -19511.8608 Press = -351.7155
Volume = 10953.7842
SHAKE stats (type/ave/delta) on step 2435000
2 1.08995 2.68157e-06
4 0.944958 0
5 0.999957 6.91952e-06
6 109.47 0.000832026
---------------- Step 2435000 ----- CPU = 8116.4313 (sec) ----------------
TotEng = -3362.9025 KinEng = 655.6318 Temp = 302.6847
PotEng = -4018.5342 E_bond = 0.3322 E_angle = 4.5969
E_dihed = 1.8394 E_impro = 0.0000 E_vdwl = 793.6436
E_coul = 14694.0334 E_long = -19512.9797 Press = 285.5034
Volume = 10989.7902
SHAKE stats (type/ave/delta) on step 2440000
2 1.08999 1.2868e-06
4 0.944989 0
5 0.999989 8.02105e-06
6 109.47 0.000782924
---------------- Step 2440000 ----- CPU = 8133.8384 (sec) ----------------
TotEng = -3319.8497 KinEng = 678.0402 Temp = 313.0299
PotEng = -3997.8899 E_bond = 0.1328 E_angle = 3.1599
E_dihed = 0.5884 E_impro = 0.0000 E_vdwl = 791.6143
E_coul = 14718.5283 E_long = -19511.9135 Press = -17.8912
Volume = 11245.9545
SHAKE stats (type/ave/delta) on step 2445000
2 1.09001 1.14245e-07
4 0.945009 0
5 1.00001 3.90532e-06
6 109.47 0.00036211
---------------- Step 2445000 ----- CPU = 8151.6069 (sec) ----------------
TotEng = -3390.1568 KinEng = 661.4850 Temp = 305.3869
PotEng = -4051.6418 E_bond = 1.0695 E_angle = 2.2572
E_dihed = 0.9502 E_impro = 0.0000 E_vdwl = 779.1705
E_coul = 14676.5827 E_long = -19511.6720 Press = -311.6090
Volume = 10892.4263
SHAKE stats (type/ave/delta) on step 2450000
2 1.09005 1.09593e-06
4 0.945045 0
5 1.00005 5.78459e-06
6 109.47 0.00044433
---------------- Step 2450000 ----- CPU = 8169.1524 (sec) ----------------
TotEng = -3396.7302 KinEng = 597.1958 Temp = 275.7066
PotEng = -3993.9260 E_bond = 0.2908 E_angle = 4.3531
E_dihed = 0.9276 E_impro = 0.0000 E_vdwl = 738.7807
E_coul = 14773.6416 E_long = -19511.9198 Press = -563.0310
Volume = 11016.0470
SHAKE stats (type/ave/delta) on step 2455000
2 1.09004 4.00279e-06
4 0.945033 0
5 1.00003 9.21636e-06
6 109.47 0.00104712
---------------- Step 2455000 ----- CPU = 8185.8981 (sec) ----------------
TotEng = -3376.4176 KinEng = 638.2912 Temp = 294.6791
PotEng = -4014.7088 E_bond = 0.5810 E_angle = 2.8848
E_dihed = 1.4788 E_impro = 0.0000 E_vdwl = 800.1760
E_coul = 14691.3438 E_long = -19511.1732 Press = 316.9603
Volume = 11124.1550
SHAKE stats (type/ave/delta) on step 2460000
2 1.09008 1.94579e-06
4 0.945069 0
5 1.00007 9.13087e-06
6 109.47 0.000666893
---------------- Step 2460000 ----- CPU = 8203.0807 (sec) ----------------
TotEng = -3370.9639 KinEng = 637.6678 Temp = 294.3913
PotEng = -4008.6316 E_bond = 0.2638 E_angle = 3.3350
E_dihed = 0.3125 E_impro = 0.0000 E_vdwl = 774.3136
E_coul = 14725.1035 E_long = -19511.9600 Press = 117.6711
Volume = 11059.8670
SHAKE stats (type/ave/delta) on step 2465000
2 1.08991 1.95549e-06
4 0.944925 0
5 0.999922 1.02331e-05
6 109.47 0.00132836
---------------- Step 2465000 ----- CPU = 8220.3414 (sec) ----------------
TotEng = -3366.8485 KinEng = 647.0079 Temp = 298.7033
PotEng = -4013.8564 E_bond = 1.1491 E_angle = 4.0375
E_dihed = 1.3499 E_impro = 0.0000 E_vdwl = 801.2999
E_coul = 14690.4133 E_long = -19512.1062 Press = 614.5505
Volume = 10728.2922
SHAKE stats (type/ave/delta) on step 2470000
2 1.08995 1.44445e-06
4 0.944952 0
5 0.99995 7.35068e-06
6 109.47 0.000682224
---------------- Step 2470000 ----- CPU = 8237.5431 (sec) ----------------
TotEng = -3375.8772 KinEng = 623.0154 Temp = 287.6267
PotEng = -3998.8926 E_bond = 0.2181 E_angle = 2.7979
E_dihed = 0.7096 E_impro = 0.0000 E_vdwl = 731.9710
E_coul = 14777.9898 E_long = -19512.5788 Press = -566.8376
Volume = 10738.6902
SHAKE stats (type/ave/delta) on step 2475000
2 1.08989 3.74968e-07
4 0.944909 0
5 0.999904 4.47089e-06
6 109.47 0.000383876
---------------- Step 2475000 ----- CPU = 8254.7608 (sec) ----------------
TotEng = -3292.9305 KinEng = 684.7539 Temp = 316.1295
PotEng = -3977.6843 E_bond = 0.0105 E_angle = 6.7287
E_dihed = 1.3178 E_impro = 0.0000 E_vdwl = 780.7382
E_coul = 14747.1056 E_long = -19513.5851 Press = 727.4152
Volume = 10784.7593
SHAKE stats (type/ave/delta) on step 2480000
2 1.08998 3.73106e-07
4 0.944986 0
5 0.999986 4.70214e-06
6 109.47 0.000383575
---------------- Step 2480000 ----- CPU = 8271.4931 (sec) ----------------
TotEng = -3350.4274 KinEng = 652.5035 Temp = 301.2405
PotEng = -4002.9309 E_bond = 1.9015 E_angle = 3.0163
E_dihed = 0.2524 E_impro = 0.0000 E_vdwl = 767.5293
E_coul = 14738.9808 E_long = -19514.6112 Press = -395.6791
Volume = 11248.6992
SHAKE stats (type/ave/delta) on step 2485000
2 1.09004 3.71562e-06
4 0.945038 0
5 1.00004 1.23622e-05
6 109.47 0.00105067
---------------- Step 2485000 ----- CPU = 8288.8911 (sec) ----------------
TotEng = -3380.5684 KinEng = 649.2651 Temp = 299.7454
PotEng = -4029.8335 E_bond = 0.0238 E_angle = 8.2512
E_dihed = 0.3770 E_impro = 0.0000 E_vdwl = 782.0012
E_coul = 14689.0086 E_long = -19509.4954 Press = 408.8764
Volume = 10606.7760
SHAKE stats (type/ave/delta) on step 2490000
2 1.09003 1.64952e-06
4 0.94503 0
5 1.00003 4.7441e-06
6 109.47 0.000412265
---------------- Step 2490000 ----- CPU = 8305.8742 (sec) ----------------
TotEng = -3341.5162 KinEng = 635.5155 Temp = 293.3976
PotEng = -3977.0317 E_bond = 1.2544 E_angle = 2.9422
E_dihed = 0.8958 E_impro = 0.0000 E_vdwl = 731.7283
E_coul = 14798.2964 E_long = -19512.1489 Press = -576.9018
Volume = 11011.1773
SHAKE stats (type/ave/delta) on step 2495000
2 1.09002 4.36315e-07
4 0.945014 0
5 1.00002 3.59312e-06
6 109.47 0.000376437
---------------- Step 2495000 ----- CPU = 8322.8568 (sec) ----------------
TotEng = -3334.9487 KinEng = 628.4278 Temp = 290.1255
PotEng = -3963.3764 E_bond = 0.2841 E_angle = 7.7271
E_dihed = 0.8288 E_impro = 0.0000 E_vdwl = 769.7780
E_coul = 14768.5726 E_long = -19510.5671 Press = -260.7552
Volume = 11198.0001
SHAKE stats (type/ave/delta) on step 2500000
2 1.09009 2.55328e-07
4 0.945075 0
5 1.00008 3.89337e-06
6 109.47 0.000390604
---------------- Step 2500000 ----- CPU = 8340.5058 (sec) ----------------
TotEng = -3343.5390 KinEng = 654.0969 Temp = 301.9761
PotEng = -3997.6359 E_bond = 0.6641 E_angle = 2.7762
E_dihed = 0.4874 E_impro = 0.0000 E_vdwl = 740.9643
E_coul = 14767.2750 E_long = -19509.8030 Press = -367.9831
Volume = 10840.7313
Loop time of 8340.51 on 6 procs for 2500000 steps with 1090 atoms
Pair time (%) = 4677.52 (56.0819)
Bond time (%) = 14.0326 (0.168246)
Kspce time (%) = 1299.2 (15.577)
Neigh time (%) = 691.098 (8.28605)
Comm time (%) = 611.306 (7.32937)
Outpt time (%) = 0.108031 (0.00129526)
Other time (%) = 1047.24 (12.5561)
Nlocal: 181.667 ave 196 max 170 min
Histogram: 1 1 1 0 0 1 1 0 0 1
Nghost: 4924.67 ave 4990 max 4854 min
Histogram: 1 1 0 0 0 1 1 1 0 1
Neighs: 66098.7 ave 70380 max 62265 min
Histogram: 1 0 1 1 1 0 0 0 1 1
Total # of neighbors = 396592
Ave neighs/atom = 363.846
Ave special neighs/atom = 2.05872
Neighbor list builds = 206217
Dangerous builds = 32815
write_restart restart.*.lmp
PPPM initialization ...
G vector (1/distance) = 0.26783
grid = 12 12 12
stencil order = 5
estimated absolute RMS force accuracy = 0.0257669
estimated relative force accuracy = 7.75963e-05
using double precision FFTs
3d grid and FFT values/proc = 2717 288
write_data data.*.lmp
PPPM initialization ...
G vector (1/distance) = 0.26783
grid = 12 12 12
stencil order = 5
estimated absolute RMS force accuracy = 0.0257669
estimated relative force accuracy = 7.75963e-05
using double precision FFTs
3d grid and FFT values/proc = 2717 288
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