6858 lines
332 KiB
Plaintext
6858 lines
332 KiB
Plaintext
LAMMPS (11 Nov 2013)
|
|
# created by fftool
|
|
|
|
units real
|
|
boundary p p p
|
|
|
|
atom_style full
|
|
bond_style harmonic
|
|
angle_style harmonic
|
|
dihedral_style opls
|
|
special_bonds lj/coul 0.0 0.0 0.5
|
|
|
|
read_data data.0.lmp
|
|
1 = max bonds/atom
|
|
10 = max angles/atom
|
|
12 = max dihedrals/atom
|
|
orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
|
|
2 by 2 by 2 MPI processor grid
|
|
1090 atoms
|
|
729 bonds
|
|
377 angles
|
|
16 dihedrals
|
|
5 = max # of 1-2 neighbors
|
|
4 = max # of 1-3 neighbors
|
|
8 = max # of 1-4 neighbors
|
|
9 = max # of special neighbors
|
|
# read_restart restart.*.lmp
|
|
# reset_timestep 0
|
|
|
|
pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
|
|
pair_modify tail no
|
|
kspace_style pppm 1.0e-4
|
|
|
|
pair_coeff 1 1 none # C-CO C-CO
|
|
pair_coeff 1 2 none # C-CO C-D
|
|
pair_coeff 1 3 none # C-CO H-D
|
|
pair_coeff 1 4 none # C-CO H-H1
|
|
pair_coeff 1 5 none # C-CO OHD-
|
|
pair_coeff 1 6 none # C-CO HOD-
|
|
pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # C-CO Hw
|
|
pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # C-CO Ow
|
|
pair_coeff 2 2 none # C-D C-D
|
|
pair_coeff 2 3 none # C-D H-D
|
|
pair_coeff 2 4 none # C-D H-H1
|
|
pair_coeff 2 5 none # C-D OHD-
|
|
pair_coeff 2 6 none # C-D HOD-
|
|
pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # C-D Hw
|
|
pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 1.0 # C-D Ow
|
|
pair_coeff 3 3 none # H-D H-D
|
|
pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 1.0 # H-D H-H1
|
|
pair_coeff 3 5 none # H-D OHD-
|
|
pair_coeff 3 6 none # H-D HOD-
|
|
pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H-D Hw
|
|
pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow
|
|
pair_coeff 4 4 none # H-H1 H-H1
|
|
pair_coeff 4 5 none # H-H1 OHD-
|
|
pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # H-H1 HOD-
|
|
pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H-H1 Hw
|
|
pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H-H1 Ow
|
|
pair_coeff 5 5 none # OHD- OHD-
|
|
pair_coeff 5 6 none # OHD- HOD-
|
|
pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # OHD- Hw
|
|
pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 0.0 # OHD- Ow
|
|
pair_coeff 6 6 none # HOD- HOD-
|
|
pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HOD- Hw
|
|
pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 0.0 # HOD- Ow
|
|
pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
|
|
pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow
|
|
pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow
|
|
|
|
variable nsteps equal 500000
|
|
variable nprint equal ${nsteps}/500
|
|
variable nprint equal 500000/500
|
|
variable ndump equal ${nsteps}/100
|
|
variable ndump equal 500000/100
|
|
# variable nrestart equal ${nsteps}/10
|
|
|
|
variable temp equal 300.0
|
|
variable press equal 1.0
|
|
|
|
neighbor 2.0 bin
|
|
|
|
timestep 2.0
|
|
|
|
# velocity all create ${temp} 12345
|
|
|
|
thermo_style multi
|
|
thermo ${nprint}
|
|
thermo 1000
|
|
|
|
fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
|
|
fix fSHAKE all shake 0.0001 20 1000 b 2 4 5 a 6
|
|
1 = # of size 2 clusters
|
|
0 = # of size 3 clusters
|
|
2 = # of size 4 clusters
|
|
360 = # of frozen angles
|
|
|
|
fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
|
|
fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500
|
|
fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500
|
|
fix fNPT all npt temp 300 300 100 iso 1 ${press} 500
|
|
fix fNPT all npt temp 300 300 100 iso 1 1 500
|
|
|
|
run 100000
|
|
PPPM initialization ...
|
|
G vector (1/distance) = 0.270213
|
|
grid = 15 15 15
|
|
stencil order = 5
|
|
estimated absolute RMS force accuracy = 0.0169033
|
|
estimated relative force accuracy = 5.09037e-05
|
|
using double precision FFTs
|
|
3d grid and FFT values/proc = 2744 512
|
|
SHAKE stats (type/ave/delta) on step 0
|
|
2 1.09 4.99625e-06
|
|
4 0.945001 0
|
|
5 1 1.58341e-05
|
|
6 109.47 0.0012593
|
|
Memory usage per processor = 9.53747 Mbytes
|
|
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
|
|
TotEng = -236.7999 KinEng = 0.0000 Temp = 0.0000
|
|
PotEng = -236.7999 E_bond = 0.0000 E_angle = 0.3094
|
|
E_dihed = 0.0001 E_impro = 0.0000 E_vdwl = -192.9285
|
|
E_coul = 19402.7702 E_long = -19446.9511 Press = 406.6448
|
|
Volume = 19438.0383
|
|
SHAKE stats (type/ave/delta) on step 1000
|
|
2 1.08999 1.15002e-08
|
|
4 0.944994 0
|
|
5 0.999995 4.80929e-06
|
|
6 109.47 0.000491039
|
|
---------------- Step 1000 ----- CPU = 2.4078 (sec) ----------------
|
|
TotEng = -3217.9123 KinEng = 652.5200 Temp = 301.2481
|
|
PotEng = -3870.4323 E_bond = 0.0078 E_angle = 0.3221
|
|
E_dihed = 0.0150 E_impro = 0.0000 E_vdwl = 783.1596
|
|
E_coul = 14994.7334 E_long = -19648.6702 Press = 549.1741
|
|
Volume = 12042.4531
|
|
SHAKE stats (type/ave/delta) on step 2000
|
|
2 1.08988 1.67967e-07
|
|
4 0.944898 0
|
|
5 0.999894 4.93373e-06
|
|
6 109.47 0.000452483
|
|
---------------- Step 2000 ----- CPU = 4.9568 (sec) ----------------
|
|
TotEng = -3332.7672 KinEng = 636.0068 Temp = 293.6245
|
|
PotEng = -3968.7740 E_bond = 0.0180 E_angle = 1.1327
|
|
E_dihed = 0.0508 E_impro = 0.0000 E_vdwl = 750.6768
|
|
E_coul = 14928.0558 E_long = -19648.7081 Press = -354.5979
|
|
Volume = 11260.1480
|
|
SHAKE stats (type/ave/delta) on step 3000
|
|
2 1.0899 1.40781e-07
|
|
4 0.944912 0
|
|
5 0.999908 5.24581e-06
|
|
6 109.47 0.000425396
|
|
---------------- Step 3000 ----- CPU = 7.5873 (sec) ----------------
|
|
TotEng = -3353.9381 KinEng = 623.5220 Temp = 287.8606
|
|
PotEng = -3977.4601 E_bond = 0.0813 E_angle = 0.8822
|
|
E_dihed = 1.1778 E_impro = 0.0000 E_vdwl = 754.5693
|
|
E_coul = 14913.5131 E_long = -19647.6839 Press = -605.9009
|
|
Volume = 11277.8637
|
|
SHAKE stats (type/ave/delta) on step 4000
|
|
2 1.08995 3.09747e-07
|
|
4 0.944953 0
|
|
5 0.999951 5.0402e-06
|
|
6 109.47 0.00052059
|
|
---------------- Step 4000 ----- CPU = 10.2962 (sec) ----------------
|
|
TotEng = -3344.1961 KinEng = 657.3739 Temp = 303.4890
|
|
PotEng = -4001.5700 E_bond = 0.3067 E_angle = 1.0566
|
|
E_dihed = 0.0662 E_impro = 0.0000 E_vdwl = 799.6622
|
|
E_coul = 14849.7418 E_long = -19652.4036 Press = 415.6542
|
|
Volume = 11042.5299
|
|
SHAKE stats (type/ave/delta) on step 5000
|
|
2 1.09002 1.88652e-07
|
|
4 0.945017 1.11022e-16
|
|
5 1.00002 7.5027e-06
|
|
6 109.47 0.000605716
|
|
---------------- Step 5000 ----- CPU = 13.0506 (sec) ----------------
|
|
TotEng = -3329.4020 KinEng = 668.8162 Temp = 308.7715
|
|
PotEng = -3998.2182 E_bond = 0.6560 E_angle = 0.6876
|
|
E_dihed = 0.1921 E_impro = 0.0000 E_vdwl = 762.8239
|
|
E_coul = 14887.4371 E_long = -19650.0149 Press = -266.3436
|
|
Volume = 11070.5412
|
|
SHAKE stats (type/ave/delta) on step 6000
|
|
2 1.09 3.62941e-07
|
|
4 0.945001 0
|
|
5 1 4.5458e-06
|
|
6 109.47 0.000427657
|
|
---------------- Step 6000 ----- CPU = 15.8118 (sec) ----------------
|
|
TotEng = -3399.7604 KinEng = 627.3639 Temp = 289.6343
|
|
PotEng = -4027.1243 E_bond = 1.0917 E_angle = 1.5339
|
|
E_dihed = 1.6562 E_impro = 0.0000 E_vdwl = 737.5998
|
|
E_coul = 14882.5116 E_long = -19651.5175 Press = -700.5427
|
|
Volume = 10927.8549
|
|
SHAKE stats (type/ave/delta) on step 7000
|
|
2 1.09004 3.49321e-07
|
|
4 0.945038 0
|
|
5 1.00004 3.85608e-06
|
|
6 109.47 0.000367893
|
|
---------------- Step 7000 ----- CPU = 18.5292 (sec) ----------------
|
|
TotEng = -3277.7424 KinEng = 701.4521 Temp = 323.8385
|
|
PotEng = -3979.1946 E_bond = 1.3566 E_angle = 1.2862
|
|
E_dihed = 1.4763 E_impro = 0.0000 E_vdwl = 782.5368
|
|
E_coul = 14884.4580 E_long = -19650.3085 Press = 618.9891
|
|
Volume = 10922.0887
|
|
SHAKE stats (type/ave/delta) on step 8000
|
|
2 1.09 1.09982e-06
|
|
4 0.945 0
|
|
5 1 8.88099e-06
|
|
6 109.47 0.000771179
|
|
---------------- Step 8000 ----- CPU = 21.2993 (sec) ----------------
|
|
TotEng = -3275.6623 KinEng = 682.2747 Temp = 314.9849
|
|
PotEng = -3957.9370 E_bond = 0.5256 E_angle = 1.3297
|
|
E_dihed = 0.5502 E_impro = 0.0000 E_vdwl = 764.4418
|
|
E_coul = 14925.9387 E_long = -19650.7230 Press = 267.6285
|
|
Volume = 11144.5971
|
|
SHAKE stats (type/ave/delta) on step 9000
|
|
2 1.09013 8.30916e-07
|
|
4 0.945116 0
|
|
5 1.00012 3.9234e-06
|
|
6 109.47 0.000400096
|
|
---------------- Step 9000 ----- CPU = 24.0954 (sec) ----------------
|
|
TotEng = -3253.4290 KinEng = 687.1937 Temp = 317.2558
|
|
PotEng = -3940.6227 E_bond = 0.1820 E_angle = 1.9554
|
|
E_dihed = 0.3348 E_impro = 0.0000 E_vdwl = 745.2296
|
|
E_coul = 14961.6400 E_long = -19649.9645 Press = 106.0587
|
|
Volume = 10978.0177
|
|
SHAKE stats (type/ave/delta) on step 10000
|
|
2 1.09 2.03614e-07
|
|
4 0.944997 0
|
|
5 0.999998 3.67878e-06
|
|
6 109.47 0.000368998
|
|
---------------- Step 10000 ----- CPU = 26.8270 (sec) ----------------
|
|
TotEng = -3338.0512 KinEng = 657.2942 Temp = 303.4522
|
|
PotEng = -3995.3454 E_bond = 1.1957 E_angle = 0.5646
|
|
E_dihed = 1.1543 E_impro = 0.0000 E_vdwl = 695.8693
|
|
E_coul = 14955.4315 E_long = -19649.5608 Press = -1133.7227
|
|
Volume = 10852.5093
|
|
SHAKE stats (type/ave/delta) on step 11000
|
|
2 1.08995 2.6884e-07
|
|
4 0.944955 1.22125e-15
|
|
5 0.999954 5.0581e-06
|
|
6 109.47 0.000475887
|
|
---------------- Step 11000 ----- CPU = 29.6983 (sec) ----------------
|
|
TotEng = -3343.6505 KinEng = 635.5980 Temp = 293.4357
|
|
PotEng = -3979.2485 E_bond = 1.2138 E_angle = 2.0145
|
|
E_dihed = 0.0838 E_impro = 0.0000 E_vdwl = 787.6886
|
|
E_coul = 14878.3322 E_long = -19648.5814 Press = 584.7587
|
|
Volume = 11041.9176
|
|
SHAKE stats (type/ave/delta) on step 12000
|
|
2 1.08999 3.22975e-07
|
|
4 0.944989 0
|
|
5 0.99999 4.62125e-06
|
|
6 109.47 0.000472431
|
|
---------------- Step 12000 ----- CPU = 32.6082 (sec) ----------------
|
|
TotEng = -3408.9593 KinEng = 632.9036 Temp = 292.1918
|
|
PotEng = -4041.8629 E_bond = 0.1483 E_angle = 4.0967
|
|
E_dihed = 1.7820 E_impro = 0.0000 E_vdwl = 780.4196
|
|
E_coul = 14822.3902 E_long = -19650.6997 Press = -264.3819
|
|
Volume = 11044.2865
|
|
SHAKE stats (type/ave/delta) on step 13000
|
|
2 1.08993 3.75872e-06
|
|
4 0.944936 0
|
|
5 0.999932 1.13396e-05
|
|
6 109.47 0.0012135
|
|
---------------- Step 13000 ----- CPU = 35.5989 (sec) ----------------
|
|
TotEng = -3358.7575 KinEng = 649.9023 Temp = 300.0395
|
|
PotEng = -4008.6597 E_bond = 0.2769 E_angle = 1.6738
|
|
E_dihed = 0.9313 E_impro = 0.0000 E_vdwl = 782.3699
|
|
E_coul = 14853.8677 E_long = -19647.7794 Press = 109.8816
|
|
Volume = 11042.7551
|
|
SHAKE stats (type/ave/delta) on step 14000
|
|
2 1.09001 1.91694e-06
|
|
4 0.945012 0
|
|
5 1.00001 1.37869e-05
|
|
6 109.47 0.00113667
|
|
---------------- Step 14000 ----- CPU = 38.5543 (sec) ----------------
|
|
TotEng = -3341.6791 KinEng = 656.2381 Temp = 302.9646
|
|
PotEng = -3997.9172 E_bond = 0.1703 E_angle = 3.5813
|
|
E_dihed = 0.1498 E_impro = 0.0000 E_vdwl = 773.3285
|
|
E_coul = 14873.8705 E_long = -19649.0177 Press = 113.0673
|
|
Volume = 10977.8483
|
|
SHAKE stats (type/ave/delta) on step 15000
|
|
2 1.09002 8.74147e-07
|
|
4 0.945015 0
|
|
5 1.00002 7.53763e-06
|
|
6 109.47 0.000719878
|
|
---------------- Step 15000 ----- CPU = 41.4642 (sec) ----------------
|
|
TotEng = -3355.0683 KinEng = 644.8247 Temp = 297.6954
|
|
PotEng = -3999.8930 E_bond = 0.0112 E_angle = 2.2050
|
|
E_dihed = 0.0885 E_impro = 0.0000 E_vdwl = 744.0030
|
|
E_coul = 14905.3339 E_long = -19651.5346 Press = -412.3518
|
|
Volume = 10967.7501
|
|
SHAKE stats (type/ave/delta) on step 16000
|
|
2 1.09004 8.49066e-07
|
|
4 0.945035 0
|
|
5 1.00004 6.77636e-06
|
|
6 109.47 0.000563811
|
|
---------------- Step 16000 ----- CPU = 44.3274 (sec) ----------------
|
|
TotEng = -3333.4172 KinEng = 659.7653 Temp = 304.5930
|
|
PotEng = -3993.1825 E_bond = 0.0368 E_angle = 4.5594
|
|
E_dihed = 0.3091 E_impro = 0.0000 E_vdwl = 733.0931
|
|
E_coul = 14919.8756 E_long = -19651.0565 Press = -476.9490
|
|
Volume = 10842.3618
|
|
SHAKE stats (type/ave/delta) on step 17000
|
|
2 1.09007 4.02556e-07
|
|
4 0.94506 0
|
|
5 1.00006 6.28564e-06
|
|
6 109.47 0.000483654
|
|
---------------- Step 17000 ----- CPU = 47.2279 (sec) ----------------
|
|
TotEng = -3342.0915 KinEng = 671.3960 Temp = 309.9625
|
|
PotEng = -4013.4875 E_bond = 0.1839 E_angle = 1.9810
|
|
E_dihed = 0.3354 E_impro = 0.0000 E_vdwl = 808.8125
|
|
E_coul = 14825.0393 E_long = -19649.8395 Press = 816.7787
|
|
Volume = 10882.2536
|
|
SHAKE stats (type/ave/delta) on step 18000
|
|
2 1.09013 4.96135e-07
|
|
4 0.945111 1.55431e-15
|
|
5 1.00012 5.26621e-06
|
|
6 109.47 0.000441323
|
|
---------------- Step 18000 ----- CPU = 50.0967 (sec) ----------------
|
|
TotEng = -3323.1081 KinEng = 632.8776 Temp = 292.1798
|
|
PotEng = -3955.9858 E_bond = 0.0809 E_angle = 0.9757
|
|
E_dihed = 1.1387 E_impro = 0.0000 E_vdwl = 765.6506
|
|
E_coul = 14924.9728 E_long = -19648.8044 Press = 219.3952
|
|
Volume = 11091.2723
|
|
SHAKE stats (type/ave/delta) on step 19000
|
|
2 1.0901 2.89551e-06
|
|
4 0.94509 0
|
|
5 1.0001 1.19025e-05
|
|
6 109.47 0.000853968
|
|
---------------- Step 19000 ----- CPU = 52.9821 (sec) ----------------
|
|
TotEng = -3379.6348 KinEng = 657.4941 Temp = 303.5445
|
|
PotEng = -4037.1288 E_bond = 0.3501 E_angle = 2.6780
|
|
E_dihed = 0.4627 E_impro = 0.0000 E_vdwl = 836.3367
|
|
E_coul = 14771.3574 E_long = -19648.3137 Press = 1099.0038
|
|
Volume = 10858.3356
|
|
SHAKE stats (type/ave/delta) on step 20000
|
|
2 1.08991 1.14671e-06
|
|
4 0.944924 5.55112e-16
|
|
5 0.999921 5.53079e-06
|
|
6 109.47 0.000464729
|
|
---------------- Step 20000 ----- CPU = 55.8639 (sec) ----------------
|
|
TotEng = -3323.6005 KinEng = 667.1655 Temp = 308.0094
|
|
PotEng = -3990.7660 E_bond = 0.4638 E_angle = 3.0360
|
|
E_dihed = 1.1158 E_impro = 0.0000 E_vdwl = 753.4071
|
|
E_coul = 14901.5474 E_long = -19650.3362 Press = -152.1080
|
|
Volume = 10939.9242
|
|
SHAKE stats (type/ave/delta) on step 21000
|
|
2 1.08999 4.99356e-07
|
|
4 0.944987 0
|
|
5 0.999987 4.43594e-06
|
|
6 109.47 0.000455897
|
|
---------------- Step 21000 ----- CPU = 58.7526 (sec) ----------------
|
|
TotEng = -3311.4700 KinEng = 671.1729 Temp = 309.8595
|
|
PotEng = -3982.6428 E_bond = 0.0436 E_angle = 2.7489
|
|
E_dihed = 0.9616 E_impro = 0.0000 E_vdwl = 814.6897
|
|
E_coul = 14850.1843 E_long = -19651.2708 Press = 1537.8657
|
|
Volume = 10752.9291
|
|
SHAKE stats (type/ave/delta) on step 22000
|
|
2 1.09005 9.96198e-07
|
|
4 0.94504 0
|
|
5 1.00004 7.8567e-06
|
|
6 109.47 0.00127517
|
|
---------------- Step 22000 ----- CPU = 61.6361 (sec) ----------------
|
|
TotEng = -3322.1196 KinEng = 642.4856 Temp = 296.6155
|
|
PotEng = -3964.6052 E_bond = 0.4329 E_angle = 3.1230
|
|
E_dihed = 0.4583 E_impro = 0.0000 E_vdwl = 760.4664
|
|
E_coul = 14922.3869 E_long = -19651.4727 Press = -232.1732
|
|
Volume = 11279.8369
|
|
SHAKE stats (type/ave/delta) on step 23000
|
|
2 1.09004 1.76487e-06
|
|
4 0.945035 0
|
|
5 1.00004 6.14797e-06
|
|
6 109.47 0.000594824
|
|
---------------- Step 23000 ----- CPU = 64.4384 (sec) ----------------
|
|
TotEng = -3320.6909 KinEng = 672.4120 Temp = 310.4316
|
|
PotEng = -3993.1029 E_bond = 0.2273 E_angle = 2.9497
|
|
E_dihed = 0.7470 E_impro = 0.0000 E_vdwl = 777.3663
|
|
E_coul = 14875.4508 E_long = -19649.8441 Press = 693.2605
|
|
Volume = 10755.5734
|
|
SHAKE stats (type/ave/delta) on step 24000
|
|
2 1.0901 2.27798e-06
|
|
4 0.945093 0
|
|
5 1.0001 1.18431e-05
|
|
6 109.47 0.00102309
|
|
---------------- Step 24000 ----- CPU = 67.2307 (sec) ----------------
|
|
TotEng = -3345.0045 KinEng = 638.4695 Temp = 294.7614
|
|
PotEng = -3983.4739 E_bond = 0.0878 E_angle = 3.8329
|
|
E_dihed = 0.1459 E_impro = 0.0000 E_vdwl = 769.4060
|
|
E_coul = 14893.2221 E_long = -19650.1686 Press = 387.7248
|
|
Volume = 10764.7144
|
|
SHAKE stats (type/ave/delta) on step 25000
|
|
2 1.09002 3.46079e-07
|
|
4 0.94502 0
|
|
5 1.00002 3.92959e-06
|
|
6 109.47 0.000357799
|
|
---------------- Step 25000 ----- CPU = 69.9819 (sec) ----------------
|
|
TotEng = -3400.8492 KinEng = 653.1481 Temp = 301.5380
|
|
PotEng = -4053.9973 E_bond = 0.0765 E_angle = 1.1034
|
|
E_dihed = 2.1173 E_impro = 0.0000 E_vdwl = 754.7374
|
|
E_coul = 14839.6671 E_long = -19651.6990 Press = -686.0974
|
|
Volume = 10943.1181
|
|
SHAKE stats (type/ave/delta) on step 26000
|
|
2 1.08982 3.52324e-06
|
|
4 0.944843 0
|
|
5 0.999832 8.69253e-06
|
|
6 109.47 0.000811171
|
|
---------------- Step 26000 ----- CPU = 72.7935 (sec) ----------------
|
|
TotEng = -3343.9100 KinEng = 636.5672 Temp = 293.8832
|
|
PotEng = -3980.4773 E_bond = 0.6973 E_angle = 2.0124
|
|
E_dihed = 0.3292 E_impro = 0.0000 E_vdwl = 786.6682
|
|
E_coul = 14878.6484 E_long = -19648.8327 Press = 738.0781
|
|
Volume = 10799.3732
|
|
SHAKE stats (type/ave/delta) on step 27000
|
|
2 1.09 4.49165e-07
|
|
4 0.944996 0
|
|
5 0.999997 5.18712e-06
|
|
6 109.47 0.000414716
|
|
---------------- Step 27000 ----- CPU = 75.6099 (sec) ----------------
|
|
TotEng = -3308.2354 KinEng = 667.8030 Temp = 308.3038
|
|
PotEng = -3976.0384 E_bond = 0.6901 E_angle = 2.8404
|
|
E_dihed = 2.5171 E_impro = 0.0000 E_vdwl = 684.8857
|
|
E_coul = 14984.4501 E_long = -19651.4219 Press = -1511.8262
|
|
Volume = 11145.2058
|
|
SHAKE stats (type/ave/delta) on step 28000
|
|
2 1.09006 1.18592e-06
|
|
4 0.94505 0
|
|
5 1.00005 5.59568e-06
|
|
6 109.47 0.00056615
|
|
---------------- Step 28000 ----- CPU = 78.3705 (sec) ----------------
|
|
TotEng = -3357.4735 KinEng = 632.7497 Temp = 292.1207
|
|
PotEng = -3990.2232 E_bond = 0.9005 E_angle = 3.2025
|
|
E_dihed = 0.4364 E_impro = 0.0000 E_vdwl = 733.1482
|
|
E_coul = 14921.4433 E_long = -19649.3540 Press = -530.0229
|
|
Volume = 10897.7357
|
|
SHAKE stats (type/ave/delta) on step 29000
|
|
2 1.09001 8.02182e-07
|
|
4 0.945011 0
|
|
5 1.00001 4.08009e-06
|
|
6 109.47 0.000421482
|
|
---------------- Step 29000 ----- CPU = 81.1462 (sec) ----------------
|
|
TotEng = -3316.6148 KinEng = 646.0184 Temp = 298.2465
|
|
PotEng = -3962.6332 E_bond = 0.3347 E_angle = 2.2213
|
|
E_dihed = 2.0474 E_impro = 0.0000 E_vdwl = 777.2786
|
|
E_coul = 14905.4452 E_long = -19649.9604 Press = 442.6397
|
|
Volume = 11051.7613
|
|
SHAKE stats (type/ave/delta) on step 30000
|
|
2 1.08995 1.58859e-06
|
|
4 0.944959 0
|
|
5 0.999958 5.28533e-06
|
|
6 109.47 0.000482186
|
|
---------------- Step 30000 ----- CPU = 83.9011 (sec) ----------------
|
|
TotEng = -3326.6443 KinEng = 666.1477 Temp = 307.5395
|
|
PotEng = -3992.7920 E_bond = 0.1304 E_angle = 4.1951
|
|
E_dihed = 1.6753 E_impro = 0.0000 E_vdwl = 765.3654
|
|
E_coul = 14884.9052 E_long = -19649.0635 Press = -320.6762
|
|
Volume = 11139.0340
|
|
SHAKE stats (type/ave/delta) on step 31000
|
|
2 1.08992 1.22153e-06
|
|
4 0.944933 0
|
|
5 0.99993 4.15258e-06
|
|
6 109.47 0.000401312
|
|
---------------- Step 31000 ----- CPU = 86.6145 (sec) ----------------
|
|
TotEng = -3286.8069 KinEng = 642.4821 Temp = 296.6139
|
|
PotEng = -3929.2890 E_bond = 0.2603 E_angle = 2.5284
|
|
E_dihed = 0.7550 E_impro = 0.0000 E_vdwl = 693.5106
|
|
E_coul = 15023.5707 E_long = -19649.9140 Press = -1162.7936
|
|
Volume = 11292.8658
|
|
SHAKE stats (type/ave/delta) on step 32000
|
|
2 1.08985 1.85508e-06
|
|
4 0.944866 0
|
|
5 0.999859 7.48776e-06
|
|
6 109.47 0.000721311
|
|
---------------- Step 32000 ----- CPU = 89.3949 (sec) ----------------
|
|
TotEng = -3320.5533 KinEng = 643.5355 Temp = 297.1002
|
|
PotEng = -3964.0888 E_bond = 1.0796 E_angle = 2.4685
|
|
E_dihed = 0.7515 E_impro = 0.0000 E_vdwl = 753.0999
|
|
E_coul = 14928.8024 E_long = -19650.2906 Press = -150.5866
|
|
Volume = 10979.9120
|
|
SHAKE stats (type/ave/delta) on step 33000
|
|
2 1.09005 9.58567e-07
|
|
4 0.945042 0
|
|
5 1.00005 1.01902e-05
|
|
6 109.47 0.00066764
|
|
---------------- Step 33000 ----- CPU = 92.1397 (sec) ----------------
|
|
TotEng = -3326.0919 KinEng = 655.4132 Temp = 302.5838
|
|
PotEng = -3981.5051 E_bond = 0.6341 E_angle = 2.2089
|
|
E_dihed = 0.1787 E_impro = 0.0000 E_vdwl = 747.7887
|
|
E_coul = 14917.8028 E_long = -19650.1183 Press = -552.4992
|
|
Volume = 11325.5626
|
|
SHAKE stats (type/ave/delta) on step 34000
|
|
2 1.08994 1.25145e-06
|
|
4 0.944951 0
|
|
5 0.999949 6.8338e-06
|
|
6 109.47 0.000761199
|
|
---------------- Step 34000 ----- CPU = 95.0195 (sec) ----------------
|
|
TotEng = -3347.9625 KinEng = 633.4703 Temp = 292.4534
|
|
PotEng = -3981.4328 E_bond = 0.1431 E_angle = 4.0331
|
|
E_dihed = 0.3496 E_impro = 0.0000 E_vdwl = 832.2229
|
|
E_coul = 14827.0415 E_long = -19645.2229 Press = 1542.8300
|
|
Volume = 10949.1060
|
|
SHAKE stats (type/ave/delta) on step 35000
|
|
2 1.09002 1.78235e-06
|
|
4 0.945019 0
|
|
5 1.00002 8.9064e-06
|
|
6 109.47 0.000789419
|
|
---------------- Step 35000 ----- CPU = 97.7046 (sec) ----------------
|
|
TotEng = -3297.7620 KinEng = 673.6980 Temp = 311.0253
|
|
PotEng = -3971.4600 E_bond = 0.8471 E_angle = 2.1768
|
|
E_dihed = 0.0894 E_impro = 0.0000 E_vdwl = 731.5289
|
|
E_coul = 14944.6770 E_long = -19650.7793 Press = -502.4334
|
|
Volume = 11076.9061
|
|
SHAKE stats (type/ave/delta) on step 36000
|
|
2 1.08997 3.95346e-06
|
|
4 0.944973 0
|
|
5 0.999972 8.12969e-06
|
|
6 109.47 0.000675075
|
|
---------------- Step 36000 ----- CPU = 100.4789 (sec) ----------------
|
|
TotEng = -3328.2729 KinEng = 648.4538 Temp = 299.3708
|
|
PotEng = -3976.7267 E_bond = 0.6243 E_angle = 3.2058
|
|
E_dihed = 0.3869 E_impro = 0.0000 E_vdwl = 781.9091
|
|
E_coul = 14886.7658 E_long = -19649.6186 Press = 436.4975
|
|
Volume = 10969.4431
|
|
SHAKE stats (type/ave/delta) on step 37000
|
|
2 1.09013 2.03767e-06
|
|
4 0.945111 0
|
|
5 1.00012 1.32046e-05
|
|
6 109.47 0.00144946
|
|
---------------- Step 37000 ----- CPU = 103.2527 (sec) ----------------
|
|
TotEng = -3254.3336 KinEng = 659.1419 Temp = 304.3052
|
|
PotEng = -3913.4755 E_bond = 0.4454 E_angle = 3.0213
|
|
E_dihed = 1.3350 E_impro = 0.0000 E_vdwl = 804.7771
|
|
E_coul = 14926.4498 E_long = -19649.5041 Press = 1465.6736
|
|
Volume = 10904.8642
|
|
SHAKE stats (type/ave/delta) on step 38000
|
|
2 1.08992 3.27256e-06
|
|
4 0.944934 0
|
|
5 0.999931 9.94233e-06
|
|
6 109.47 0.000916478
|
|
---------------- Step 38000 ----- CPU = 105.9819 (sec) ----------------
|
|
TotEng = -3346.7288 KinEng = 679.0574 Temp = 313.4996
|
|
PotEng = -4025.7861 E_bond = 0.9557 E_angle = 2.9194
|
|
E_dihed = 0.3538 E_impro = 0.0000 E_vdwl = 763.9194
|
|
E_coul = 14856.9512 E_long = -19650.8856 Press = 15.9118
|
|
Volume = 10894.5920
|
|
SHAKE stats (type/ave/delta) on step 39000
|
|
2 1.08991 1.70912e-06
|
|
4 0.944928 0
|
|
5 0.999919 8.44267e-06
|
|
6 109.47 0.000643911
|
|
---------------- Step 39000 ----- CPU = 108.7624 (sec) ----------------
|
|
TotEng = -3390.9837 KinEng = 627.6793 Temp = 289.7799
|
|
PotEng = -4018.6631 E_bond = 0.1727 E_angle = 4.4610
|
|
E_dihed = 0.6430 E_impro = 0.0000 E_vdwl = 767.6392
|
|
E_coul = 14860.7058 E_long = -19652.2848 Press = -100.7552
|
|
Volume = 10944.5402
|
|
SHAKE stats (type/ave/delta) on step 40000
|
|
2 1.09003 1.26924e-06
|
|
4 0.945028 0
|
|
5 1.00003 1.47204e-05
|
|
6 109.47 0.00114625
|
|
---------------- Step 40000 ----- CPU = 111.5463 (sec) ----------------
|
|
TotEng = -3303.3352 KinEng = 676.0197 Temp = 312.0972
|
|
PotEng = -3979.3549 E_bond = 0.0436 E_angle = 4.2183
|
|
E_dihed = 2.9994 E_impro = 0.0000 E_vdwl = 733.6119
|
|
E_coul = 14930.1106 E_long = -19650.3388 Press = -578.3384
|
|
Volume = 11047.6607
|
|
SHAKE stats (type/ave/delta) on step 41000
|
|
2 1.08992 1.11256e-06
|
|
4 0.944933 0
|
|
5 0.99993 7.27512e-06
|
|
6 109.47 0.000690934
|
|
---------------- Step 41000 ----- CPU = 114.3167 (sec) ----------------
|
|
TotEng = -3384.2211 KinEng = 631.1231 Temp = 291.3698
|
|
PotEng = -4015.3442 E_bond = 0.6045 E_angle = 1.1257
|
|
E_dihed = 1.4672 E_impro = 0.0000 E_vdwl = 752.6557
|
|
E_coul = 14878.4934 E_long = -19649.6908 Press = -317.1641
|
|
Volume = 10800.2602
|
|
SHAKE stats (type/ave/delta) on step 42000
|
|
2 1.08993 6.81004e-07
|
|
4 0.944936 0
|
|
5 0.999933 7.76801e-06
|
|
6 109.47 0.000556266
|
|
---------------- Step 42000 ----- CPU = 117.0391 (sec) ----------------
|
|
TotEng = -3358.6852 KinEng = 626.8848 Temp = 289.4131
|
|
PotEng = -3985.5700 E_bond = 0.2024 E_angle = 4.4950
|
|
E_dihed = 0.3259 E_impro = 0.0000 E_vdwl = 764.3603
|
|
E_coul = 14894.1019 E_long = -19649.0555 Press = 78.7524
|
|
Volume = 11004.1719
|
|
SHAKE stats (type/ave/delta) on step 43000
|
|
2 1.09008 3.08005e-07
|
|
4 0.945073 0
|
|
5 1.00008 4.52546e-06
|
|
6 109.47 0.000434336
|
|
---------------- Step 43000 ----- CPU = 119.8131 (sec) ----------------
|
|
TotEng = -3345.7249 KinEng = 654.7836 Temp = 302.2931
|
|
PotEng = -4000.5085 E_bond = 0.0409 E_angle = 2.4010
|
|
E_dihed = 2.1471 E_impro = 0.0000 E_vdwl = 796.6377
|
|
E_coul = 14847.6065 E_long = -19649.3416 Press = 537.6770
|
|
Volume = 10913.0090
|
|
SHAKE stats (type/ave/delta) on step 44000
|
|
2 1.09008 1.36584e-06
|
|
4 0.945066 0
|
|
5 1.00007 1.18073e-05
|
|
6 109.47 0.000969058
|
|
---------------- Step 44000 ----- CPU = 122.5705 (sec) ----------------
|
|
TotEng = -3399.1599 KinEng = 619.0868 Temp = 285.8130
|
|
PotEng = -4018.2467 E_bond = 0.2303 E_angle = 4.2294
|
|
E_dihed = 1.1526 E_impro = 0.0000 E_vdwl = 828.3768
|
|
E_coul = 14799.1394 E_long = -19651.3753 Press = 1196.3314
|
|
Volume = 10780.7881
|
|
SHAKE stats (type/ave/delta) on step 45000
|
|
2 1.09001 6.26693e-07
|
|
4 0.945006 0
|
|
5 1.00001 5.25906e-06
|
|
6 109.47 0.000520095
|
|
---------------- Step 45000 ----- CPU = 125.4078 (sec) ----------------
|
|
TotEng = -3304.3671 KinEng = 649.1222 Temp = 299.6794
|
|
PotEng = -3953.4893 E_bond = 0.6637 E_angle = 4.4704
|
|
E_dihed = 1.4889 E_impro = 0.0000 E_vdwl = 721.9330
|
|
E_coul = 14967.6276 E_long = -19649.6729 Press = -562.2744
|
|
Volume = 11029.3559
|
|
SHAKE stats (type/ave/delta) on step 46000
|
|
2 1.08993 2.05517e-06
|
|
4 0.944941 1.66533e-15
|
|
5 0.999938 4.82683e-06
|
|
6 109.47 0.000478335
|
|
---------------- Step 46000 ----- CPU = 128.1250 (sec) ----------------
|
|
TotEng = -3353.1232 KinEng = 611.0273 Temp = 282.0922
|
|
PotEng = -3964.1506 E_bond = 0.1752 E_angle = 4.1814
|
|
E_dihed = 0.1173 E_impro = 0.0000 E_vdwl = 759.9704
|
|
E_coul = 14920.1018 E_long = -19648.6967 Press = -219.0682
|
|
Volume = 11239.7337
|
|
SHAKE stats (type/ave/delta) on step 47000
|
|
2 1.08999 5.68544e-07
|
|
4 0.944993 0
|
|
5 0.999994 6.47624e-06
|
|
6 109.47 0.000533807
|
|
---------------- Step 47000 ----- CPU = 130.9137 (sec) ----------------
|
|
TotEng = -3349.4226 KinEng = 641.2903 Temp = 296.0637
|
|
PotEng = -3990.7129 E_bond = 0.3184 E_angle = 5.4203
|
|
E_dihed = 0.0335 E_impro = 0.0000 E_vdwl = 824.6761
|
|
E_coul = 14829.0748 E_long = -19650.2360 Press = 1236.0102
|
|
Volume = 10795.1706
|
|
SHAKE stats (type/ave/delta) on step 48000
|
|
2 1.09006 4.03585e-06
|
|
4 0.945049 0
|
|
5 1.00005 6.80503e-06
|
|
6 109.47 0.000542252
|
|
---------------- Step 48000 ----- CPU = 133.6645 (sec) ----------------
|
|
TotEng = -3341.1105 KinEng = 633.7689 Temp = 292.5913
|
|
PotEng = -3974.8793 E_bond = 0.1186 E_angle = 2.3109
|
|
E_dihed = 0.3743 E_impro = 0.0000 E_vdwl = 779.4490
|
|
E_coul = 14893.7042 E_long = -19650.8364 Press = -111.4783
|
|
Volume = 11123.6991
|
|
SHAKE stats (type/ave/delta) on step 49000
|
|
2 1.09006 2.40959e-07
|
|
4 0.945052 0
|
|
5 1.00006 4.69122e-06
|
|
6 109.47 0.000358664
|
|
---------------- Step 49000 ----- CPU = 136.4141 (sec) ----------------
|
|
TotEng = -3411.4197 KinEng = 640.8757 Temp = 295.8722
|
|
PotEng = -4052.2953 E_bond = 0.7926 E_angle = 3.3549
|
|
E_dihed = 0.0558 E_impro = 0.0000 E_vdwl = 790.6068
|
|
E_coul = 14803.5629 E_long = -19650.6684 Press = -275.9105
|
|
Volume = 11093.5370
|
|
SHAKE stats (type/ave/delta) on step 50000
|
|
2 1.08998 1.05948e-05
|
|
4 0.944986 0
|
|
5 0.999986 1.33278e-05
|
|
6 109.47 0.00114061
|
|
---------------- Step 50000 ----- CPU = 139.1352 (sec) ----------------
|
|
TotEng = -3312.1277 KinEng = 675.6043 Temp = 311.9054
|
|
PotEng = -3987.7320 E_bond = 0.9279 E_angle = 1.9885
|
|
E_dihed = 0.2728 E_impro = 0.0000 E_vdwl = 774.2190
|
|
E_coul = 14884.8654 E_long = -19650.0055 Press = 343.0839
|
|
Volume = 11049.2536
|
|
SHAKE stats (type/ave/delta) on step 51000
|
|
2 1.09007 2.22981e-06
|
|
4 0.945063 0
|
|
5 1.00007 7.85451e-06
|
|
6 109.47 0.000500539
|
|
---------------- Step 51000 ----- CPU = 141.8967 (sec) ----------------
|
|
TotEng = -3365.2623 KinEng = 638.5262 Temp = 294.7876
|
|
PotEng = -4003.7884 E_bond = 0.4405 E_angle = 3.5182
|
|
E_dihed = 0.2514 E_impro = 0.0000 E_vdwl = 749.3703
|
|
E_coul = 14893.2972 E_long = -19650.6660 Press = -531.0686
|
|
Volume = 11057.3657
|
|
SHAKE stats (type/ave/delta) on step 52000
|
|
2 1.09001 1.22166e-06
|
|
4 0.945009 0
|
|
5 1.00001 5.0169e-06
|
|
6 109.47 0.000412033
|
|
---------------- Step 52000 ----- CPU = 144.6637 (sec) ----------------
|
|
TotEng = -3335.9061 KinEng = 652.6648 Temp = 301.3149
|
|
PotEng = -3988.5709 E_bond = 0.7313 E_angle = 3.8341
|
|
E_dihed = 0.3489 E_impro = 0.0000 E_vdwl = 768.7203
|
|
E_coul = 14889.7335 E_long = -19651.9390 Press = -369.7171
|
|
Volume = 11212.7909
|
|
SHAKE stats (type/ave/delta) on step 53000
|
|
2 1.08998 1.85176e-06
|
|
4 0.944979 0
|
|
5 0.999978 7.26929e-06
|
|
6 109.47 0.0007596
|
|
---------------- Step 53000 ----- CPU = 147.4599 (sec) ----------------
|
|
TotEng = -3336.3387 KinEng = 640.4052 Temp = 295.6550
|
|
PotEng = -3976.7439 E_bond = 0.4760 E_angle = 3.9729
|
|
E_dihed = 0.3578 E_impro = 0.0000 E_vdwl = 765.1925
|
|
E_coul = 14903.4203 E_long = -19650.1635 Press = 91.8856
|
|
Volume = 10971.4456
|
|
SHAKE stats (type/ave/delta) on step 54000
|
|
2 1.09 9.9329e-08
|
|
4 0.944996 0
|
|
5 0.999997 3.49847e-06
|
|
6 109.47 0.00037444
|
|
---------------- Step 54000 ----- CPU = 150.2394 (sec) ----------------
|
|
TotEng = -3340.5054 KinEng = 645.4296 Temp = 297.9747
|
|
PotEng = -3985.9351 E_bond = 0.5807 E_angle = 6.2144
|
|
E_dihed = 0.3612 E_impro = 0.0000 E_vdwl = 723.1469
|
|
E_coul = 14930.8272 E_long = -19647.0655 Press = -457.8876
|
|
Volume = 10887.7486
|
|
SHAKE stats (type/ave/delta) on step 55000
|
|
2 1.08998 1.81723e-07
|
|
4 0.944983 0
|
|
5 0.999983 4.02764e-06
|
|
6 109.47 0.000381373
|
|
---------------- Step 55000 ----- CPU = 153.1333 (sec) ----------------
|
|
TotEng = -3405.6299 KinEng = 643.1156 Temp = 296.9064
|
|
PotEng = -4048.7455 E_bond = 0.3215 E_angle = 2.8723
|
|
E_dihed = 0.7979 E_impro = 0.0000 E_vdwl = 786.0754
|
|
E_coul = 14807.6695 E_long = -19646.4821 Press = 300.6264
|
|
Volume = 10693.8232
|
|
SHAKE stats (type/ave/delta) on step 56000
|
|
2 1.09009 2.33037e-06
|
|
4 0.945081 0
|
|
5 1.00009 5.51821e-06
|
|
6 109.47 0.000527244
|
|
---------------- Step 56000 ----- CPU = 155.9854 (sec) ----------------
|
|
TotEng = -3369.4841 KinEng = 672.6676 Temp = 310.5496
|
|
PotEng = -4042.1517 E_bond = 0.3457 E_angle = 6.6238
|
|
E_dihed = 0.3432 E_impro = 0.0000 E_vdwl = 799.6607
|
|
E_coul = 14803.3686 E_long = -19652.4937 Press = 260.4162
|
|
Volume = 10882.8504
|
|
SHAKE stats (type/ave/delta) on step 57000
|
|
2 1.09003 7.08907e-06
|
|
4 0.945022 0
|
|
5 1.00003 1.07341e-05
|
|
6 109.47 0.000961811
|
|
---------------- Step 57000 ----- CPU = 158.7541 (sec) ----------------
|
|
TotEng = -3401.9455 KinEng = 613.8195 Temp = 283.3813
|
|
PotEng = -4015.7649 E_bond = 0.0560 E_angle = 4.5455
|
|
E_dihed = 1.0017 E_impro = 0.0000 E_vdwl = 759.1824
|
|
E_coul = 14866.4698 E_long = -19647.0204 Press = -414.7567
|
|
Volume = 10868.2134
|
|
SHAKE stats (type/ave/delta) on step 58000
|
|
2 1.09001 1.34464e-06
|
|
4 0.945011 0
|
|
5 1.00001 4.5353e-06
|
|
6 109.47 0.000419393
|
|
---------------- Step 58000 ----- CPU = 161.4828 (sec) ----------------
|
|
TotEng = -3334.6523 KinEng = 657.2159 Temp = 303.4160
|
|
PotEng = -3991.8682 E_bond = 0.3683 E_angle = 5.0603
|
|
E_dihed = 0.4007 E_impro = 0.0000 E_vdwl = 766.1305
|
|
E_coul = 14885.4475 E_long = -19649.2755 Press = 264.8077
|
|
Volume = 10801.7494
|
|
SHAKE stats (type/ave/delta) on step 59000
|
|
2 1.08998 2.6371e-06
|
|
4 0.944984 0
|
|
5 0.999984 8.61913e-06
|
|
6 109.47 0.000711849
|
|
---------------- Step 59000 ----- CPU = 164.1886 (sec) ----------------
|
|
TotEng = -3352.1514 KinEng = 673.3442 Temp = 310.8620
|
|
PotEng = -4025.4956 E_bond = 1.1187 E_angle = 4.4134
|
|
E_dihed = 0.1274 E_impro = 0.0000 E_vdwl = 757.5208
|
|
E_coul = 14860.2975 E_long = -19648.9733 Press = -352.2329
|
|
Volume = 10919.8886
|
|
SHAKE stats (type/ave/delta) on step 60000
|
|
2 1.08994 1.11807e-06
|
|
4 0.944946 0
|
|
5 0.999944 6.34293e-06
|
|
6 109.47 0.000482486
|
|
---------------- Step 60000 ----- CPU = 166.9628 (sec) ----------------
|
|
TotEng = -3403.4621 KinEng = 656.6099 Temp = 303.1363
|
|
PotEng = -4060.0720 E_bond = 0.7644 E_angle = 6.4483
|
|
E_dihed = 0.1281 E_impro = 0.0000 E_vdwl = 730.5979
|
|
E_coul = 14850.1487 E_long = -19648.1594 Press = -1326.5799
|
|
Volume = 10861.1991
|
|
SHAKE stats (type/ave/delta) on step 61000
|
|
2 1.08999 1.3739e-06
|
|
4 0.944995 0
|
|
5 0.999996 4.37125e-06
|
|
6 109.47 0.000495802
|
|
---------------- Step 61000 ----- CPU = 169.7070 (sec) ----------------
|
|
TotEng = -3339.5824 KinEng = 676.1225 Temp = 312.1446
|
|
PotEng = -4015.7049 E_bond = 1.7776 E_angle = 3.9823
|
|
E_dihed = 1.5628 E_impro = 0.0000 E_vdwl = 738.7802
|
|
E_coul = 14887.0257 E_long = -19648.8335 Press = -803.2902
|
|
Volume = 11166.0920
|
|
SHAKE stats (type/ave/delta) on step 62000
|
|
2 1.08998 8.63545e-06
|
|
4 0.944986 0
|
|
5 0.999988 1.17201e-05
|
|
6 109.47 0.000802742
|
|
---------------- Step 62000 ----- CPU = 172.4633 (sec) ----------------
|
|
TotEng = -3329.7173 KinEng = 625.9720 Temp = 288.9917
|
|
PotEng = -3955.6893 E_bond = 1.0235 E_angle = 4.6517
|
|
E_dihed = 2.3090 E_impro = 0.0000 E_vdwl = 760.1917
|
|
E_coul = 14926.1870 E_long = -19650.0522 Press = 343.9202
|
|
Volume = 10843.6940
|
|
SHAKE stats (type/ave/delta) on step 63000
|
|
2 1.09006 1.01378e-06
|
|
4 0.945052 0
|
|
5 1.00006 5.68299e-06
|
|
6 109.47 0.000482124
|
|
---------------- Step 63000 ----- CPU = 175.2352 (sec) ----------------
|
|
TotEng = -3351.7897 KinEng = 627.7098 Temp = 289.7940
|
|
PotEng = -3979.4995 E_bond = 0.0689 E_angle = 6.7832
|
|
E_dihed = 1.4130 E_impro = 0.0000 E_vdwl = 735.1621
|
|
E_coul = 14925.8926 E_long = -19648.8192 Press = -573.5825
|
|
Volume = 11120.8863
|
|
SHAKE stats (type/ave/delta) on step 64000
|
|
2 1.08985 2.47878e-06
|
|
4 0.944868 0
|
|
5 0.999859 7.35009e-06
|
|
6 109.47 0.000583056
|
|
---------------- Step 64000 ----- CPU = 178.0067 (sec) ----------------
|
|
TotEng = -3422.1245 KinEng = 617.6704 Temp = 285.1591
|
|
PotEng = -4039.7948 E_bond = 0.7751 E_angle = 5.5551
|
|
E_dihed = 0.3788 E_impro = 0.0000 E_vdwl = 783.9118
|
|
E_coul = 14819.0933 E_long = -19649.5089 Press = -134.0516
|
|
Volume = 10931.4492
|
|
SHAKE stats (type/ave/delta) on step 65000
|
|
2 1.0901 2.0292e-06
|
|
4 0.945082 0
|
|
5 1.00009 4.9816e-06
|
|
6 109.47 0.000444053
|
|
---------------- Step 65000 ----- CPU = 180.7697 (sec) ----------------
|
|
TotEng = -3352.2905 KinEng = 664.5268 Temp = 306.7913
|
|
PotEng = -4016.8173 E_bond = 0.1004 E_angle = 6.0405
|
|
E_dihed = 1.7117 E_impro = 0.0000 E_vdwl = 799.6023
|
|
E_coul = 14826.6807 E_long = -19650.9529 Press = 382.5095
|
|
Volume = 10978.6672
|
|
SHAKE stats (type/ave/delta) on step 66000
|
|
2 1.09002 1.35008e-06
|
|
4 0.945014 0
|
|
5 1.00002 5.79912e-06
|
|
6 109.47 0.000428684
|
|
---------------- Step 66000 ----- CPU = 183.5686 (sec) ----------------
|
|
TotEng = -3337.3416 KinEng = 644.3466 Temp = 297.4747
|
|
PotEng = -3981.6882 E_bond = 1.6365 E_angle = 5.3221
|
|
E_dihed = 0.3346 E_impro = 0.0000 E_vdwl = 738.0531
|
|
E_coul = 14923.2956 E_long = -19650.3300 Press = -440.9620
|
|
Volume = 10960.1140
|
|
SHAKE stats (type/ave/delta) on step 67000
|
|
2 1.0901 1.84866e-06
|
|
4 0.945092 1.11022e-15
|
|
5 1.0001 6.80596e-06
|
|
6 109.47 0.000709576
|
|
---------------- Step 67000 ----- CPU = 186.2815 (sec) ----------------
|
|
TotEng = -3326.2489 KinEng = 651.5706 Temp = 300.8098
|
|
PotEng = -3977.8195 E_bond = 0.3425 E_angle = 4.5305
|
|
E_dihed = 0.4101 E_impro = 0.0000 E_vdwl = 721.2772
|
|
E_coul = 14944.4772 E_long = -19648.8569 Press = -1172.6034
|
|
Volume = 11265.5303
|
|
SHAKE stats (type/ave/delta) on step 68000
|
|
2 1.08995 1.20486e-05
|
|
4 0.944957 0
|
|
5 0.999955 1.74881e-05
|
|
6 109.47 0.00133745
|
|
---------------- Step 68000 ----- CPU = 188.9173 (sec) ----------------
|
|
TotEng = -3322.2759 KinEng = 664.1246 Temp = 306.6056
|
|
PotEng = -3986.4005 E_bond = 0.8314 E_angle = 5.7108
|
|
E_dihed = 0.1868 E_impro = 0.0000 E_vdwl = 759.2311
|
|
E_coul = 14896.7283 E_long = -19649.0889 Press = -413.7660
|
|
Volume = 11161.3038
|
|
SHAKE stats (type/ave/delta) on step 69000
|
|
2 1.0901 1.12229e-06
|
|
4 0.945083 0
|
|
5 1.00009 6.05895e-06
|
|
6 109.47 0.000461528
|
|
---------------- Step 69000 ----- CPU = 191.5029 (sec) ----------------
|
|
TotEng = -3310.2635 KinEng = 658.5356 Temp = 304.0253
|
|
PotEng = -3968.7991 E_bond = 0.3995 E_angle = 3.1216
|
|
E_dihed = 0.9594 E_impro = 0.0000 E_vdwl = 831.1497
|
|
E_coul = 14842.7730 E_long = -19647.2024 Press = 1103.4980
|
|
Volume = 11258.0019
|
|
SHAKE stats (type/ave/delta) on step 70000
|
|
2 1.08994 3.30997e-07
|
|
4 0.94495 0
|
|
5 0.999948 5.20316e-06
|
|
6 109.47 0.00041032
|
|
---------------- Step 70000 ----- CPU = 194.0753 (sec) ----------------
|
|
TotEng = -3346.2031 KinEng = 632.0275 Temp = 291.7874
|
|
PotEng = -3978.2307 E_bond = 0.7190 E_angle = 7.8441
|
|
E_dihed = 0.9343 E_impro = 0.0000 E_vdwl = 832.8158
|
|
E_coul = 14828.0626 E_long = -19648.6064 Press = 1377.4062
|
|
Volume = 10967.4799
|
|
SHAKE stats (type/ave/delta) on step 71000
|
|
2 1.09001 1.9046e-06
|
|
4 0.945013 0
|
|
5 1.00001 5.54404e-06
|
|
6 109.47 0.000522249
|
|
---------------- Step 71000 ----- CPU = 196.6935 (sec) ----------------
|
|
TotEng = -3331.1336 KinEng = 644.6519 Temp = 297.6156
|
|
PotEng = -3975.7855 E_bond = 1.3393 E_angle = 2.6629
|
|
E_dihed = 2.5579 E_impro = 0.0000 E_vdwl = 793.6739
|
|
E_coul = 14875.4199 E_long = -19651.4394 Press = 615.0489
|
|
Volume = 11104.5557
|
|
SHAKE stats (type/ave/delta) on step 72000
|
|
2 1.08995 4.70208e-07
|
|
4 0.944958 1.77636e-15
|
|
5 0.999956 4.59573e-06
|
|
6 109.47 0.000397022
|
|
---------------- Step 72000 ----- CPU = 199.2674 (sec) ----------------
|
|
TotEng = -3395.6234 KinEng = 624.2617 Temp = 288.2021
|
|
PotEng = -4019.8851 E_bond = 2.2306 E_angle = 4.8013
|
|
E_dihed = 0.5081 E_impro = 0.0000 E_vdwl = 804.5618
|
|
E_coul = 14819.5932 E_long = -19651.5803 Press = 110.9540
|
|
Volume = 11048.2380
|
|
SHAKE stats (type/ave/delta) on step 73000
|
|
2 1.09006 5.74123e-07
|
|
4 0.94505 0
|
|
5 1.00005 4.59157e-06
|
|
6 109.47 0.000442897
|
|
---------------- Step 73000 ----- CPU = 201.8455 (sec) ----------------
|
|
TotEng = -3375.3976 KinEng = 635.0681 Temp = 293.1911
|
|
PotEng = -4010.4657 E_bond = 1.2603 E_angle = 3.9601
|
|
E_dihed = 0.9362 E_impro = 0.0000 E_vdwl = 773.1403
|
|
E_coul = 14862.5740 E_long = -19652.3366 Press = 15.7788
|
|
Volume = 10978.3906
|
|
SHAKE stats (type/ave/delta) on step 74000
|
|
2 1.09001 1.58169e-06
|
|
4 0.945007 0
|
|
5 1.00001 5.56244e-06
|
|
6 109.47 0.000403264
|
|
---------------- Step 74000 ----- CPU = 204.4546 (sec) ----------------
|
|
TotEng = -3404.9056 KinEng = 619.0375 Temp = 285.7903
|
|
PotEng = -4023.9430 E_bond = 1.1623 E_angle = 5.0523
|
|
E_dihed = 0.9719 E_impro = 0.0000 E_vdwl = 727.4856
|
|
E_coul = 14892.1703 E_long = -19650.7855 Press = -1111.3466
|
|
Volume = 10820.6651
|
|
SHAKE stats (type/ave/delta) on step 75000
|
|
2 1.08997 1.11843e-06
|
|
4 0.944974 0
|
|
5 0.999973 6.46982e-06
|
|
6 109.47 0.000561426
|
|
---------------- Step 75000 ----- CPU = 207.1075 (sec) ----------------
|
|
TotEng = -3375.5149 KinEng = 651.0587 Temp = 300.5735
|
|
PotEng = -4026.5736 E_bond = 0.7324 E_angle = 4.5549
|
|
E_dihed = 0.3556 E_impro = 0.0000 E_vdwl = 777.4752
|
|
E_coul = 14839.6107 E_long = -19649.3024 Press = -169.1232
|
|
Volume = 11046.7181
|
|
SHAKE stats (type/ave/delta) on step 76000
|
|
2 1.09004 2.96396e-06
|
|
4 0.945035 0
|
|
5 1.00004 7.14486e-06
|
|
6 109.47 0.00054432
|
|
---------------- Step 76000 ----- CPU = 209.7646 (sec) ----------------
|
|
TotEng = -3320.7692 KinEng = 646.2858 Temp = 298.3700
|
|
PotEng = -3967.0550 E_bond = 0.0978 E_angle = 3.1155
|
|
E_dihed = 3.8959 E_impro = 0.0000 E_vdwl = 791.5810
|
|
E_coul = 14883.8214 E_long = -19649.5667 Press = 789.3415
|
|
Volume = 10871.3775
|
|
SHAKE stats (type/ave/delta) on step 77000
|
|
2 1.09013 3.49364e-06
|
|
4 0.945114 0
|
|
5 1.00012 1.01726e-05
|
|
6 109.47 0.00107162
|
|
---------------- Step 77000 ----- CPU = 212.3838 (sec) ----------------
|
|
TotEng = -3399.0750 KinEng = 644.7276 Temp = 297.6506
|
|
PotEng = -4043.8026 E_bond = 0.2817 E_angle = 4.7573
|
|
E_dihed = 0.7254 E_impro = 0.0000 E_vdwl = 764.9989
|
|
E_coul = 14834.5958 E_long = -19649.1617 Press = -489.4142
|
|
Volume = 10976.1488
|
|
SHAKE stats (type/ave/delta) on step 78000
|
|
2 1.09007 2.33229e-07
|
|
4 0.94506 0
|
|
5 1.00006 3.86704e-06
|
|
6 109.47 0.000371707
|
|
---------------- Step 78000 ----- CPU = 215.1532 (sec) ----------------
|
|
TotEng = -3341.8635 KinEng = 654.6427 Temp = 302.2281
|
|
PotEng = -3996.5062 E_bond = 0.2525 E_angle = 4.2641
|
|
E_dihed = 0.2330 E_impro = 0.0000 E_vdwl = 719.1003
|
|
E_coul = 14930.2472 E_long = -19650.6034 Press = -1131.7823
|
|
Volume = 11084.6477
|
|
SHAKE stats (type/ave/delta) on step 79000
|
|
2 1.08986 3.0857e-06
|
|
4 0.944876 0
|
|
5 0.999869 6.614e-06
|
|
6 109.47 0.000929532
|
|
---------------- Step 79000 ----- CPU = 217.8673 (sec) ----------------
|
|
TotEng = -3327.4969 KinEng = 659.0076 Temp = 304.2432
|
|
PotEng = -3986.5046 E_bond = 0.1078 E_angle = 3.7164
|
|
E_dihed = 0.8828 E_impro = 0.0000 E_vdwl = 748.1390
|
|
E_coul = 14909.8828 E_long = -19649.2334 Press = -161.5742
|
|
Volume = 10868.5843
|
|
SHAKE stats (type/ave/delta) on step 80000
|
|
2 1.09003 1.55905e-06
|
|
4 0.94503 0
|
|
5 1.00003 1.00091e-05
|
|
6 109.47 0.00123386
|
|
---------------- Step 80000 ----- CPU = 220.4571 (sec) ----------------
|
|
TotEng = -3390.1904 KinEng = 641.6400 Temp = 296.2251
|
|
PotEng = -4031.8304 E_bond = 0.1823 E_angle = 5.3298
|
|
E_dihed = 0.3127 E_impro = 0.0000 E_vdwl = 783.4052
|
|
E_coul = 14830.6922 E_long = -19651.7525 Press = 164.4978
|
|
Volume = 10824.6903
|
|
SHAKE stats (type/ave/delta) on step 81000
|
|
2 1.08985 5.32828e-06
|
|
4 0.944867 1.66533e-15
|
|
5 0.999861 1.30183e-05
|
|
6 109.47 0.00131354
|
|
---------------- Step 81000 ----- CPU = 223.0517 (sec) ----------------
|
|
TotEng = -3344.8185 KinEng = 682.1917 Temp = 314.9466
|
|
PotEng = -4027.0103 E_bond = 0.2841 E_angle = 5.8990
|
|
E_dihed = 0.5632 E_impro = 0.0000 E_vdwl = 749.3817
|
|
E_coul = 14866.9352 E_long = -19650.0734 Press = -703.7376
|
|
Volume = 11061.5178
|
|
SHAKE stats (type/ave/delta) on step 82000
|
|
2 1.08991 1.66531e-06
|
|
4 0.944923 0
|
|
5 0.99992 8.10245e-06
|
|
6 109.47 0.000739285
|
|
---------------- Step 82000 ----- CPU = 225.6077 (sec) ----------------
|
|
TotEng = -3413.7572 KinEng = 623.9480 Temp = 288.0573
|
|
PotEng = -4037.7052 E_bond = 0.5788 E_angle = 3.9834
|
|
E_dihed = 0.7769 E_impro = 0.0000 E_vdwl = 802.8181
|
|
E_coul = 14802.1581 E_long = -19648.0205 Press = 336.9323
|
|
Volume = 11014.8279
|
|
SHAKE stats (type/ave/delta) on step 83000
|
|
2 1.08996 1.99787e-06
|
|
4 0.944965 0
|
|
5 0.999964 7.61539e-06
|
|
6 109.47 0.00077911
|
|
---------------- Step 83000 ----- CPU = 228.2373 (sec) ----------------
|
|
TotEng = -3385.7105 KinEng = 640.4014 Temp = 295.6533
|
|
PotEng = -4026.1119 E_bond = 0.5074 E_angle = 3.5262
|
|
E_dihed = 0.2209 E_impro = 0.0000 E_vdwl = 776.0897
|
|
E_coul = 14843.9253 E_long = -19650.3814 Press = -187.7853
|
|
Volume = 11014.5107
|
|
SHAKE stats (type/ave/delta) on step 84000
|
|
2 1.08999 3.41691e-06
|
|
4 0.944988 0
|
|
5 0.999988 5.45616e-06
|
|
6 109.47 0.000673308
|
|
---------------- Step 84000 ----- CPU = 230.8249 (sec) ----------------
|
|
TotEng = -3333.7005 KinEng = 675.1701 Temp = 311.7049
|
|
PotEng = -4008.8706 E_bond = 0.3270 E_angle = 5.7415
|
|
E_dihed = 0.2927 E_impro = 0.0000 E_vdwl = 824.3487
|
|
E_coul = 14810.7696 E_long = -19650.3501 Press = 1431.1758
|
|
Volume = 10850.6458
|
|
SHAKE stats (type/ave/delta) on step 85000
|
|
2 1.09007 2.08285e-06
|
|
4 0.945057 0
|
|
5 1.00006 7.79973e-06
|
|
6 109.47 0.000814066
|
|
---------------- Step 85000 ----- CPU = 233.4651 (sec) ----------------
|
|
TotEng = -3339.4384 KinEng = 637.0556 Temp = 294.1087
|
|
PotEng = -3976.4941 E_bond = 0.2638 E_angle = 6.7693
|
|
E_dihed = 1.8531 E_impro = 0.0000 E_vdwl = 737.7235
|
|
E_coul = 14928.4301 E_long = -19651.5338 Press = -458.3754
|
|
Volume = 10955.5653
|
|
SHAKE stats (type/ave/delta) on step 86000
|
|
2 1.08989 2.25145e-06
|
|
4 0.944908 0
|
|
5 0.999903 8.92488e-06
|
|
6 109.47 0.000742735
|
|
---------------- Step 86000 ----- CPU = 236.1279 (sec) ----------------
|
|
TotEng = -3334.2700 KinEng = 676.7507 Temp = 312.4346
|
|
PotEng = -4011.0207 E_bond = 0.1767 E_angle = 7.3768
|
|
E_dihed = 0.3681 E_impro = 0.0000 E_vdwl = 769.9712
|
|
E_coul = 14860.7620 E_long = -19649.6755 Press = 320.1893
|
|
Volume = 10738.9411
|
|
SHAKE stats (type/ave/delta) on step 87000
|
|
2 1.09009 7.97396e-07
|
|
4 0.945075 0
|
|
5 1.00008 4.45234e-06
|
|
6 109.47 0.000486962
|
|
---------------- Step 87000 ----- CPU = 238.7525 (sec) ----------------
|
|
TotEng = -3366.4988 KinEng = 657.8408 Temp = 303.7045
|
|
PotEng = -4024.3396 E_bond = 0.2016 E_angle = 8.3934
|
|
E_dihed = 0.5279 E_impro = 0.0000 E_vdwl = 795.6235
|
|
E_coul = 14821.3625 E_long = -19650.4485 Press = 416.8731
|
|
Volume = 10881.0791
|
|
SHAKE stats (type/ave/delta) on step 88000
|
|
2 1.08994 2.87012e-07
|
|
4 0.94495 1.66533e-15
|
|
5 0.999948 4.52961e-06
|
|
6 109.47 0.000379924
|
|
---------------- Step 88000 ----- CPU = 241.4091 (sec) ----------------
|
|
TotEng = -3316.4283 KinEng = 658.6530 Temp = 304.0795
|
|
PotEng = -3975.0813 E_bond = 1.0821 E_angle = 4.1528
|
|
E_dihed = 1.3078 E_impro = 0.0000 E_vdwl = 796.2316
|
|
E_coul = 14872.9922 E_long = -19650.8477 Press = 816.6010
|
|
Volume = 10909.9825
|
|
SHAKE stats (type/ave/delta) on step 89000
|
|
2 1.09 1.31621e-07
|
|
4 0.944998 0
|
|
5 0.999999 4.45821e-06
|
|
6 109.47 0.000369389
|
|
---------------- Step 89000 ----- CPU = 244.2451 (sec) ----------------
|
|
TotEng = -3362.4462 KinEng = 670.9896 Temp = 309.7749
|
|
PotEng = -4033.4358 E_bond = 0.0998 E_angle = 5.1461
|
|
E_dihed = 1.0669 E_impro = 0.0000 E_vdwl = 812.5294
|
|
E_coul = 14800.3927 E_long = -19652.6706 Press = 588.5420
|
|
Volume = 10922.7440
|
|
SHAKE stats (type/ave/delta) on step 90000
|
|
2 1.09015 1.23839e-06
|
|
4 0.945141 0
|
|
5 1.00014 1.55069e-05
|
|
6 109.47 0.00125161
|
|
---------------- Step 90000 ----- CPU = 247.0551 (sec) ----------------
|
|
TotEng = -3289.4824 KinEng = 687.4961 Temp = 317.3955
|
|
PotEng = -3976.9785 E_bond = 0.6402 E_angle = 4.2373
|
|
E_dihed = 0.2454 E_impro = 0.0000 E_vdwl = 761.4551
|
|
E_coul = 14904.3831 E_long = -19647.9396 Press = 439.9040
|
|
Volume = 10702.9545
|
|
SHAKE stats (type/ave/delta) on step 91000
|
|
2 1.08996 1.3343e-06
|
|
4 0.944965 0
|
|
5 0.999965 7.71497e-06
|
|
6 109.47 0.000729887
|
|
---------------- Step 91000 ----- CPU = 249.7563 (sec) ----------------
|
|
TotEng = -3292.3758 KinEng = 650.5939 Temp = 300.3589
|
|
PotEng = -3942.9697 E_bond = 0.5233 E_angle = 3.1626
|
|
E_dihed = 0.6410 E_impro = 0.0000 E_vdwl = 718.5632
|
|
E_coul = 14984.2545 E_long = -19650.1144 Press = -797.2293
|
|
Volume = 11139.1372
|
|
SHAKE stats (type/ave/delta) on step 92000
|
|
2 1.09017 1.8182e-07
|
|
4 0.945147 0
|
|
5 1.00016 3.689e-06
|
|
6 109.47 0.000360009
|
|
---------------- Step 92000 ----- CPU = 252.4948 (sec) ----------------
|
|
TotEng = -3309.5845 KinEng = 654.1142 Temp = 301.9841
|
|
PotEng = -3963.6987 E_bond = 2.6298 E_angle = 3.8662
|
|
E_dihed = 1.3945 E_impro = 0.0000 E_vdwl = 728.0678
|
|
E_coul = 14947.5399 E_long = -19647.1968 Press = -530.6426
|
|
Volume = 11011.2537
|
|
SHAKE stats (type/ave/delta) on step 93000
|
|
2 1.08996 2.07673e-06
|
|
4 0.94497 0
|
|
5 0.999967 8.42403e-06
|
|
6 109.47 0.000675949
|
|
---------------- Step 93000 ----- CPU = 255.2491 (sec) ----------------
|
|
TotEng = -3307.9933 KinEng = 666.4253 Temp = 307.6677
|
|
PotEng = -3974.4187 E_bond = 2.8808 E_angle = 5.8976
|
|
E_dihed = 0.3081 E_impro = 0.0000 E_vdwl = 773.0455
|
|
E_coul = 14893.8828 E_long = -19650.4335 Press = 543.5310
|
|
Volume = 10819.5070
|
|
SHAKE stats (type/ave/delta) on step 94000
|
|
2 1.08993 2.81052e-08
|
|
4 0.944942 0
|
|
5 0.999939 3.58911e-06
|
|
6 109.47 0.000403773
|
|
---------------- Step 94000 ----- CPU = 257.9866 (sec) ----------------
|
|
TotEng = -3331.2867 KinEng = 666.2858 Temp = 307.6033
|
|
PotEng = -3997.5726 E_bond = 1.3063 E_angle = 3.5352
|
|
E_dihed = 0.5311 E_impro = 0.0000 E_vdwl = 780.0856
|
|
E_coul = 14868.5061 E_long = -19651.5369 Press = 187.2597
|
|
Volume = 10967.0267
|
|
SHAKE stats (type/ave/delta) on step 95000
|
|
2 1.08995 2.33126e-06
|
|
4 0.944958 0
|
|
5 0.999956 5.38984e-06
|
|
6 109.47 0.000727539
|
|
---------------- Step 95000 ----- CPU = 260.7930 (sec) ----------------
|
|
TotEng = -3366.8314 KinEng = 619.6494 Temp = 286.0727
|
|
PotEng = -3986.4808 E_bond = 0.1195 E_angle = 5.1707
|
|
E_dihed = 0.3213 E_impro = 0.0000 E_vdwl = 777.8304
|
|
E_coul = 14878.7924 E_long = -19648.7152 Press = 75.4756
|
|
Volume = 11017.5955
|
|
SHAKE stats (type/ave/delta) on step 96000
|
|
2 1.08995 1.59182e-06
|
|
4 0.944955 0
|
|
5 0.999953 7.74825e-06
|
|
6 109.47 0.000509144
|
|
---------------- Step 96000 ----- CPU = 263.5767 (sec) ----------------
|
|
TotEng = -3317.6784 KinEng = 655.7333 Temp = 302.7316
|
|
PotEng = -3973.4117 E_bond = 0.3252 E_angle = 3.9222
|
|
E_dihed = 0.4805 E_impro = 0.0000 E_vdwl = 753.3976
|
|
E_coul = 14917.1777 E_long = -19648.7149 Press = 77.4415
|
|
Volume = 10772.0672
|
|
SHAKE stats (type/ave/delta) on step 97000
|
|
2 1.08996 1.7617e-06
|
|
4 0.944965 0
|
|
5 0.999964 6.20556e-06
|
|
6 109.47 0.000553485
|
|
---------------- Step 97000 ----- CPU = 266.4116 (sec) ----------------
|
|
TotEng = -3415.0372 KinEng = 612.6950 Temp = 282.8621
|
|
PotEng = -4027.7322 E_bond = 0.1009 E_angle = 5.0481
|
|
E_dihed = 0.3800 E_impro = 0.0000 E_vdwl = 756.8370
|
|
E_coul = 14862.2928 E_long = -19652.3910 Press = -349.4189
|
|
Volume = 10846.4670
|
|
SHAKE stats (type/ave/delta) on step 98000
|
|
2 1.09004 1.84167e-06
|
|
4 0.945036 0
|
|
5 1.00004 1.00141e-05
|
|
6 109.47 0.000739308
|
|
---------------- Step 98000 ----- CPU = 269.1871 (sec) ----------------
|
|
TotEng = -3323.7702 KinEng = 672.8329 Temp = 310.6259
|
|
PotEng = -3996.6031 E_bond = 0.0655 E_angle = 5.3906
|
|
E_dihed = 0.4552 E_impro = 0.0000 E_vdwl = 809.5441
|
|
E_coul = 14835.7894 E_long = -19647.8480 Press = 810.1216
|
|
Volume = 10944.0980
|
|
SHAKE stats (type/ave/delta) on step 99000
|
|
2 1.09009 7.99975e-06
|
|
4 0.945075 0
|
|
5 1.00008 9.28958e-06
|
|
6 109.47 0.000968628
|
|
---------------- Step 99000 ----- CPU = 272.0649 (sec) ----------------
|
|
TotEng = -3367.8679 KinEng = 642.1935 Temp = 296.4807
|
|
PotEng = -4010.0614 E_bond = 0.0741 E_angle = 3.8724
|
|
E_dihed = 0.8687 E_impro = 0.0000 E_vdwl = 830.1128
|
|
E_coul = 14808.3920 E_long = -19653.3814 Press = 1691.8501
|
|
Volume = 10695.4048
|
|
SHAKE stats (type/ave/delta) on step 100000
|
|
2 1.09002 2.5552e-06
|
|
4 0.945017 0
|
|
5 1.00002 9.85104e-06
|
|
6 109.47 0.000677927
|
|
---------------- Step 100000 ----- CPU = 275.1335 (sec) ----------------
|
|
TotEng = -3347.2113 KinEng = 638.4597 Temp = 294.7569
|
|
PotEng = -3985.6710 E_bond = 0.1907 E_angle = 3.8699
|
|
E_dihed = 0.5415 E_impro = 0.0000 E_vdwl = 786.1456
|
|
E_coul = 14873.1907 E_long = -19649.6095 Press = 542.5511
|
|
Volume = 10891.0239
|
|
Loop time of 275.134 on 8 procs for 100000 steps with 1090 atoms
|
|
|
|
Pair time (%) = 133.072 (48.3664)
|
|
Bond time (%) = 0.376777 (0.136943)
|
|
Kspce time (%) = 51.7461 (18.8076)
|
|
Neigh time (%) = 19.3587 (7.03613)
|
|
Comm time (%) = 22.9204 (8.33065)
|
|
Outpt time (%) = 0.00563866 (0.00204943)
|
|
Other time (%) = 47.6536 (17.3202)
|
|
|
|
FFT time (% of Kspce) = 11.4655 (22.1572)
|
|
FFT Gflps 3d (1d only) = 4.78288 35.047
|
|
|
|
Nlocal: 136.25 ave 144 max 127 min
|
|
Histogram: 1 1 1 0 0 1 0 1 1 2
|
|
Nghost: 4191.38 ave 4250 max 4155 min
|
|
Histogram: 3 1 0 0 0 1 2 0 0 1
|
|
Neighs: 49289.1 ave 56714 max 43866 min
|
|
Histogram: 3 0 0 1 1 0 1 0 1 1
|
|
|
|
Total # of neighbors = 394313
|
|
Ave neighs/atom = 361.755
|
|
Ave special neighs/atom = 2.05872
|
|
Neighbor list builds = 8278
|
|
Dangerous builds = 1394
|
|
reset_timestep 0
|
|
|
|
|
|
variable dlambda equal 1.0
|
|
variable minusdl equal -1.0
|
|
variable dq1 equal 0.145*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 1 1 100 c_cFEP[1] c_cFEP[2] file bar01.lmp
|
|
|
|
# compute cRDF all rdf 100 1 1
|
|
# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
|
|
|
|
# compute cMSD all msd
|
|
# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
|
|
|
|
dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
|
|
dump dCONF all custom 5000 dump.lammpstrj id mol type element x y z ix iy iz
|
|
dump_modify dCONF element C C H H O H H O
|
|
|
|
# restart ${nrestart} restart.*.lmp
|
|
|
|
run ${nsteps}
|
|
run 500000
|
|
PPPM initialization ...
|
|
G vector (1/distance) = 0.2677
|
|
grid = 12 12 12
|
|
stencil order = 5
|
|
estimated absolute RMS force accuracy = 0.0258522
|
|
estimated relative force accuracy = 7.78532e-05
|
|
using double precision FFTs
|
|
3d grid and FFT values/proc = 2197 288
|
|
FEP settings ...
|
|
temperature = 300.000000
|
|
tail no
|
|
lj/cut/coul/long/soft lambda 2-3 7-8
|
|
lj/cut/coul/long/soft lambda 3-3 4-4
|
|
lj/cut/coul/long/soft lambda 4-4 6-6
|
|
lj/cut/coul/long/soft lambda 5-6 7-8
|
|
1-1 charge
|
|
2-2 charge
|
|
3-3 charge
|
|
4-4 charge
|
|
5-5 charge
|
|
6-6 charge
|
|
SHAKE stats (type/ave/delta) on step 0
|
|
2 1.09002 2.5552e-06
|
|
4 0.945017 0
|
|
5 1.00002 9.85104e-06
|
|
6 109.47 0.000677927
|
|
Memory usage per processor = 10.4655 Mbytes
|
|
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
|
|
TotEng = -3347.1044 KinEng = 638.4597 Temp = 294.7569
|
|
PotEng = -3985.5641 E_bond = 0.1907 E_angle = 3.8699
|
|
E_dihed = 0.5415 E_impro = 0.0000 E_vdwl = 786.1456
|
|
E_coul = 14690.7837 E_long = -19467.0955 Press = 540.1765
|
|
Volume = 10891.0239
|
|
SHAKE stats (type/ave/delta) on step 1000
|
|
2 1.08996 4.17833e-06
|
|
4 0.944968 0
|
|
5 0.999966 1.49347e-05
|
|
6 109.47 0.00108615
|
|
---------------- Step 1000 ----- CPU = 2.6616 (sec) ----------------
|
|
TotEng = -3333.3328 KinEng = 658.0990 Temp = 303.8237
|
|
PotEng = -3991.4318 E_bond = 0.0586 E_angle = 4.0632
|
|
E_dihed = 0.9054 E_impro = 0.0000 E_vdwl = 739.0662
|
|
E_coul = 14731.6591 E_long = -19467.1844 Press = -491.0754
|
|
Volume = 11053.6188
|
|
SHAKE stats (type/ave/delta) on step 2000
|
|
2 1.08994 1.7168e-06
|
|
4 0.944944 0
|
|
5 0.99995 1.00847e-05
|
|
6 109.47 0.00132452
|
|
---------------- Step 2000 ----- CPU = 5.3043 (sec) ----------------
|
|
TotEng = -3408.6666 KinEng = 637.0695 Temp = 294.1150
|
|
PotEng = -4045.7360 E_bond = 0.5079 E_angle = 2.1967
|
|
E_dihed = 0.2680 E_impro = 0.0000 E_vdwl = 780.0197
|
|
E_coul = 14639.6319 E_long = -19468.3603 Press = 59.9064
|
|
Volume = 10931.2309
|
|
SHAKE stats (type/ave/delta) on step 3000
|
|
2 1.08995 6.42201e-07
|
|
4 0.944953 0
|
|
5 0.999951 4.53807e-06
|
|
6 109.47 0.000428823
|
|
---------------- Step 3000 ----- CPU = 7.9941 (sec) ----------------
|
|
TotEng = -3339.8082 KinEng = 630.4185 Temp = 291.0445
|
|
PotEng = -3970.2267 E_bond = 0.9415 E_angle = 7.0859
|
|
E_dihed = 0.4424 E_impro = 0.0000 E_vdwl = 746.4116
|
|
E_coul = 14742.7163 E_long = -19467.8244 Press = -522.7457
|
|
Volume = 11203.1614
|
|
SHAKE stats (type/ave/delta) on step 4000
|
|
2 1.09002 3.57073e-07
|
|
4 0.945015 3.33067e-16
|
|
5 1.00002 5.11725e-06
|
|
6 109.47 0.000387503
|
|
---------------- Step 4000 ----- CPU = 10.6396 (sec) ----------------
|
|
TotEng = -3344.6150 KinEng = 671.4723 Temp = 309.9978
|
|
PotEng = -4016.0873 E_bond = 0.0330 E_angle = 4.4860
|
|
E_dihed = 1.3391 E_impro = 0.0000 E_vdwl = 798.3579
|
|
E_coul = 14647.4858 E_long = -19467.7891 Press = 539.9110
|
|
Volume = 10936.2614
|
|
SHAKE stats (type/ave/delta) on step 5000
|
|
2 1.09007 1.46788e-07
|
|
4 0.945058 0
|
|
5 1.00006 3.83097e-06
|
|
6 109.47 0.000381859
|
|
---------------- Step 5000 ----- CPU = 13.3728 (sec) ----------------
|
|
TotEng = -3318.8039 KinEng = 669.4403 Temp = 309.0597
|
|
PotEng = -3988.2442 E_bond = 0.6967 E_angle = 4.2543
|
|
E_dihed = 1.7272 E_impro = 0.0000 E_vdwl = 792.1349
|
|
E_coul = 14678.4375 E_long = -19465.4948 Press = 492.5567
|
|
Volume = 11149.7506
|
|
SHAKE stats (type/ave/delta) on step 6000
|
|
2 1.09001 1.6642e-06
|
|
4 0.945009 0
|
|
5 1.00001 7.60085e-06
|
|
6 109.47 0.000613536
|
|
---------------- Step 6000 ----- CPU = 16.1250 (sec) ----------------
|
|
TotEng = -3334.6235 KinEng = 648.9107 Temp = 299.5818
|
|
PotEng = -3983.5342 E_bond = 0.5719 E_angle = 2.9442
|
|
E_dihed = 0.2222 E_impro = 0.0000 E_vdwl = 788.0379
|
|
E_coul = 14693.0670 E_long = -19468.3775 Press = 334.7159
|
|
Volume = 11121.9733
|
|
SHAKE stats (type/ave/delta) on step 7000
|
|
2 1.08992 5.90452e-07
|
|
4 0.944931 0
|
|
5 0.999927 4.84936e-06
|
|
6 109.47 0.000515367
|
|
---------------- Step 7000 ----- CPU = 18.7826 (sec) ----------------
|
|
TotEng = -3416.4739 KinEng = 627.4760 Temp = 289.6860
|
|
PotEng = -4043.9498 E_bond = 0.4944 E_angle = 3.5052
|
|
E_dihed = 0.3046 E_impro = 0.0000 E_vdwl = 835.2107
|
|
E_coul = 14586.3203 E_long = -19469.7849 Press = 997.5855
|
|
Volume = 11011.6804
|
|
SHAKE stats (type/ave/delta) on step 8000
|
|
2 1.08997 9.38795e-07
|
|
4 0.944976 0
|
|
5 0.999974 5.93401e-06
|
|
6 109.47 0.000509424
|
|
---------------- Step 8000 ----- CPU = 21.4559 (sec) ----------------
|
|
TotEng = -3257.3740 KinEng = 699.3154 Temp = 322.8521
|
|
PotEng = -3956.6894 E_bond = 0.9604 E_angle = 2.5130
|
|
E_dihed = 0.3877 E_impro = 0.0000 E_vdwl = 747.9582
|
|
E_coul = 14757.1957 E_long = -19465.7044 Press = -163.5635
|
|
Volume = 10959.3823
|
|
SHAKE stats (type/ave/delta) on step 9000
|
|
2 1.0901 4.73148e-06
|
|
4 0.945085 0
|
|
5 1.00009 6.7244e-06
|
|
6 109.47 0.00076448
|
|
---------------- Step 9000 ----- CPU = 24.1876 (sec) ----------------
|
|
TotEng = -3418.4553 KinEng = 633.1322 Temp = 292.2974
|
|
PotEng = -4051.5876 E_bond = 0.1606 E_angle = 3.1003
|
|
E_dihed = 0.3689 E_impro = 0.0000 E_vdwl = 769.3989
|
|
E_coul = 14642.4800 E_long = -19467.0962 Press = -233.9585
|
|
Volume = 10834.9989
|
|
SHAKE stats (type/ave/delta) on step 10000
|
|
2 1.08997 4.43772e-07
|
|
4 0.944971 0
|
|
5 0.99997 3.95396e-06
|
|
6 109.47 0.000426788
|
|
---------------- Step 10000 ----- CPU = 26.8651 (sec) ----------------
|
|
TotEng = -3337.3720 KinEng = 651.2491 Temp = 300.6613
|
|
PotEng = -3988.6211 E_bond = 0.3819 E_angle = 5.6391
|
|
E_dihed = 0.4007 E_impro = 0.0000 E_vdwl = 760.4030
|
|
E_coul = 14714.3564 E_long = -19469.8023 Press = 253.7864
|
|
Volume = 10859.4989
|
|
SHAKE stats (type/ave/delta) on step 11000
|
|
2 1.08996 1.5143e-07
|
|
4 0.944965 0
|
|
5 0.999963 4.35425e-06
|
|
6 109.47 0.000487019
|
|
---------------- Step 11000 ----- CPU = 29.5945 (sec) ----------------
|
|
TotEng = -3319.6507 KinEng = 650.4522 Temp = 300.2934
|
|
PotEng = -3970.1030 E_bond = 0.6229 E_angle = 3.5882
|
|
E_dihed = 0.3410 E_impro = 0.0000 E_vdwl = 725.6599
|
|
E_coul = 14766.3040 E_long = -19466.6189 Press = -117.8539
|
|
Volume = 10745.0260
|
|
SHAKE stats (type/ave/delta) on step 12000
|
|
2 1.08998 7.41303e-07
|
|
4 0.944985 0
|
|
5 0.999985 4.38141e-06
|
|
6 109.47 0.000400657
|
|
---------------- Step 12000 ----- CPU = 32.3074 (sec) ----------------
|
|
TotEng = -3360.6614 KinEng = 650.2117 Temp = 300.1824
|
|
PotEng = -4010.8731 E_bond = 0.8591 E_angle = 3.7622
|
|
E_dihed = 0.4334 E_impro = 0.0000 E_vdwl = 837.7098
|
|
E_coul = 14615.1237 E_long = -19468.7613 Press = 1558.2345
|
|
Volume = 10773.5486
|
|
SHAKE stats (type/ave/delta) on step 13000
|
|
2 1.08989 1.15678e-06
|
|
4 0.944908 0
|
|
5 0.999904 5.56325e-06
|
|
6 109.47 0.000714433
|
|
---------------- Step 13000 ----- CPU = 35.0199 (sec) ----------------
|
|
TotEng = -3305.3199 KinEng = 660.6855 Temp = 305.0178
|
|
PotEng = -3966.0054 E_bond = 0.3570 E_angle = 4.3822
|
|
E_dihed = 0.6976 E_impro = 0.0000 E_vdwl = 814.8253
|
|
E_coul = 14681.5942 E_long = -19467.8615 Press = 1479.1713
|
|
Volume = 10829.6416
|
|
SHAKE stats (type/ave/delta) on step 14000
|
|
2 1.08995 4.57514e-07
|
|
4 0.944956 0
|
|
5 0.999954 4.41603e-06
|
|
6 109.47 0.000402377
|
|
---------------- Step 14000 ----- CPU = 37.6948 (sec) ----------------
|
|
TotEng = -3397.3991 KinEng = 627.1184 Temp = 289.5210
|
|
PotEng = -4024.5176 E_bond = 0.2043 E_angle = 3.6394
|
|
E_dihed = 1.1479 E_impro = 0.0000 E_vdwl = 750.5943
|
|
E_coul = 14690.1816 E_long = -19470.2851 Press = -248.3074
|
|
Volume = 10849.2601
|
|
SHAKE stats (type/ave/delta) on step 15000
|
|
2 1.08994 3.75738e-06
|
|
4 0.944952 0
|
|
5 0.999949 8.89803e-06
|
|
6 109.47 0.00110454
|
|
---------------- Step 15000 ----- CPU = 40.3968 (sec) ----------------
|
|
TotEng = -3371.5951 KinEng = 607.1921 Temp = 280.3216
|
|
PotEng = -3978.7872 E_bond = 0.0184 E_angle = 2.5236
|
|
E_dihed = 0.4471 E_impro = 0.0000 E_vdwl = 745.9602
|
|
E_coul = 14739.2193 E_long = -19466.9558 Press = -547.3040
|
|
Volume = 11059.5767
|
|
SHAKE stats (type/ave/delta) on step 16000
|
|
2 1.08997 1.17381e-06
|
|
4 0.944972 0
|
|
5 0.99997 6.28347e-06
|
|
6 109.47 0.000641107
|
|
---------------- Step 16000 ----- CPU = 43.0371 (sec) ----------------
|
|
TotEng = -3328.6510 KinEng = 629.9130 Temp = 290.8111
|
|
PotEng = -3958.5640 E_bond = 0.2301 E_angle = 2.3199
|
|
E_dihed = 0.2523 E_impro = 0.0000 E_vdwl = 707.2252
|
|
E_coul = 14797.5166 E_long = -19466.1081 Press = -1187.9463
|
|
Volume = 11126.3926
|
|
SHAKE stats (type/ave/delta) on step 17000
|
|
2 1.08989 3.97525e-06
|
|
4 0.944906 0
|
|
5 0.999901 1.25889e-05
|
|
6 109.47 0.000878991
|
|
---------------- Step 17000 ----- CPU = 45.7408 (sec) ----------------
|
|
TotEng = -3282.5126 KinEng = 683.0839 Temp = 315.3585
|
|
PotEng = -3965.5965 E_bond = 0.0934 E_angle = 5.1201
|
|
E_dihed = 0.2600 E_impro = 0.0000 E_vdwl = 759.2408
|
|
E_coul = 14735.7690 E_long = -19466.0797 Press = -38.8633
|
|
Volume = 11102.3458
|
|
SHAKE stats (type/ave/delta) on step 18000
|
|
2 1.09011 7.33957e-07
|
|
4 0.945098 0
|
|
5 1.00011 5.05354e-06
|
|
6 109.47 0.000461917
|
|
---------------- Step 18000 ----- CPU = 48.4103 (sec) ----------------
|
|
TotEng = -3369.1481 KinEng = 651.2038 Temp = 300.6404
|
|
PotEng = -4020.3520 E_bond = 0.2955 E_angle = 3.6930
|
|
E_dihed = 2.5290 E_impro = 0.0000 E_vdwl = 751.4669
|
|
E_coul = 14689.0667 E_long = -19467.4031 Press = -668.4977
|
|
Volume = 10901.0378
|
|
SHAKE stats (type/ave/delta) on step 19000
|
|
2 1.08997 1.10404e-06
|
|
4 0.944971 0
|
|
5 0.999971 6.31372e-06
|
|
6 109.47 0.000758817
|
|
---------------- Step 19000 ----- CPU = 51.1368 (sec) ----------------
|
|
TotEng = -3345.8332 KinEng = 671.2726 Temp = 309.9056
|
|
PotEng = -4017.1058 E_bond = 0.3114 E_angle = 3.8965
|
|
E_dihed = 1.1155 E_impro = 0.0000 E_vdwl = 838.9919
|
|
E_coul = 14607.3903 E_long = -19468.8114 Press = 1286.5530
|
|
Volume = 10976.7972
|
|
SHAKE stats (type/ave/delta) on step 20000
|
|
2 1.08998 8.31555e-08
|
|
4 0.944984 0
|
|
5 0.999984 3.85456e-06
|
|
6 109.47 0.000359958
|
|
---------------- Step 20000 ----- CPU = 53.8231 (sec) ----------------
|
|
TotEng = -3278.4897 KinEng = 653.7613 Temp = 301.8211
|
|
PotEng = -3932.2510 E_bond = 0.1302 E_angle = 4.0546
|
|
E_dihed = 1.0817 E_impro = 0.0000 E_vdwl = 729.0384
|
|
E_coul = 14802.6324 E_long = -19469.1883 Press = -181.2854
|
|
Volume = 10846.4462
|
|
SHAKE stats (type/ave/delta) on step 21000
|
|
2 1.09007 1.54561e-06
|
|
4 0.945062 0
|
|
5 1.00007 9.72835e-06
|
|
6 109.47 0.000812954
|
|
---------------- Step 21000 ----- CPU = 56.4920 (sec) ----------------
|
|
TotEng = -3319.2352 KinEng = 639.9744 Temp = 295.4562
|
|
PotEng = -3959.2096 E_bond = 0.3592 E_angle = 3.9243
|
|
E_dihed = 0.1287 E_impro = 0.0000 E_vdwl = 798.5519
|
|
E_coul = 14707.9942 E_long = -19470.1679 Press = 799.2692
|
|
Volume = 11022.3235
|
|
SHAKE stats (type/ave/delta) on step 22000
|
|
2 1.09007 1.35333e-06
|
|
4 0.94506 0
|
|
5 1.00006 7.73188e-06
|
|
6 109.47 0.000629508
|
|
---------------- Step 22000 ----- CPU = 59.3793 (sec) ----------------
|
|
TotEng = -3385.3871 KinEng = 635.3718 Temp = 293.3313
|
|
PotEng = -4020.7590 E_bond = 0.4780 E_angle = 4.6058
|
|
E_dihed = 1.0912 E_impro = 0.0000 E_vdwl = 767.3914
|
|
E_coul = 14672.9656 E_long = -19467.2910 Press = -245.2907
|
|
Volume = 11051.0998
|
|
SHAKE stats (type/ave/delta) on step 23000
|
|
2 1.09 7.39074e-07
|
|
4 0.944996 0
|
|
5 0.999997 7.59339e-06
|
|
6 109.47 0.000604577
|
|
---------------- Step 23000 ----- CPU = 62.0648 (sec) ----------------
|
|
TotEng = -3417.5297 KinEng = 653.5984 Temp = 301.7459
|
|
PotEng = -4071.1281 E_bond = 0.5626 E_angle = 4.0055
|
|
E_dihed = 0.4118 E_impro = 0.0000 E_vdwl = 766.5426
|
|
E_coul = 14624.7038 E_long = -19467.3545 Press = -477.8638
|
|
Volume = 10851.8841
|
|
SHAKE stats (type/ave/delta) on step 24000
|
|
2 1.08999 1.71103e-06
|
|
4 0.944991 0
|
|
5 0.999991 6.13128e-06
|
|
6 109.47 0.000512132
|
|
---------------- Step 24000 ----- CPU = 64.7279 (sec) ----------------
|
|
TotEng = -3388.8943 KinEng = 619.3425 Temp = 285.9311
|
|
PotEng = -4008.2368 E_bond = 0.0520 E_angle = 3.3100
|
|
E_dihed = 0.6593 E_impro = 0.0000 E_vdwl = 798.9989
|
|
E_coul = 14655.3759 E_long = -19466.6330 Press = 351.0888
|
|
Volume = 11130.5141
|
|
SHAKE stats (type/ave/delta) on step 25000
|
|
2 1.08986 6.80742e-07
|
|
4 0.944877 0
|
|
5 0.99987 3.98089e-06
|
|
6 109.47 0.000406274
|
|
---------------- Step 25000 ----- CPU = 67.3356 (sec) ----------------
|
|
TotEng = -3311.8925 KinEng = 636.1078 Temp = 293.6711
|
|
PotEng = -3948.0002 E_bond = 0.2287 E_angle = 4.9885
|
|
E_dihed = 0.2487 E_impro = 0.0000 E_vdwl = 834.2968
|
|
E_coul = 14680.0046 E_long = -19467.7675 Press = 1600.8754
|
|
Volume = 11032.6204
|
|
SHAKE stats (type/ave/delta) on step 26000
|
|
2 1.08987 5.49331e-06
|
|
4 0.944883 0
|
|
5 0.999876 1.28406e-05
|
|
6 109.47 0.00129301
|
|
---------------- Step 26000 ----- CPU = 69.9335 (sec) ----------------
|
|
TotEng = -3313.0617 KinEng = 649.7700 Temp = 299.9785
|
|
PotEng = -3962.8317 E_bond = 1.9325 E_angle = 3.0340
|
|
E_dihed = 1.1129 E_impro = 0.0000 E_vdwl = 735.4267
|
|
E_coul = 14763.2097 E_long = -19467.5475 Press = -833.3538
|
|
Volume = 11219.8522
|
|
SHAKE stats (type/ave/delta) on step 27000
|
|
2 1.09013 2.03223e-06
|
|
4 0.945109 0
|
|
5 1.00012 7.76613e-06
|
|
6 109.47 0.000535541
|
|
---------------- Step 27000 ----- CPU = 72.5549 (sec) ----------------
|
|
TotEng = -3346.3030 KinEng = 658.9048 Temp = 304.1957
|
|
PotEng = -4005.2078 E_bond = 0.4883 E_angle = 3.6912
|
|
E_dihed = 0.4943 E_impro = 0.0000 E_vdwl = 713.6484
|
|
E_coul = 14746.2166 E_long = -19469.7466 Press = -650.6406
|
|
Volume = 10822.9401
|
|
SHAKE stats (type/ave/delta) on step 28000
|
|
2 1.09006 2.77846e-07
|
|
4 0.945053 0
|
|
5 1.00006 3.57973e-06
|
|
6 109.47 0.000394731
|
|
---------------- Step 28000 ----- CPU = 75.1967 (sec) ----------------
|
|
TotEng = -3305.6619 KinEng = 652.5671 Temp = 301.2698
|
|
PotEng = -3958.2290 E_bond = 0.2264 E_angle = 4.2285
|
|
E_dihed = 0.2886 E_impro = 0.0000 E_vdwl = 760.9543
|
|
E_coul = 14742.4069 E_long = -19466.3338 Press = 504.2935
|
|
Volume = 10973.5995
|
|
SHAKE stats (type/ave/delta) on step 29000
|
|
2 1.08999 6.48076e-08
|
|
4 0.944993 0
|
|
5 0.999994 3.99532e-06
|
|
6 109.47 0.000371042
|
|
---------------- Step 29000 ----- CPU = 77.8295 (sec) ----------------
|
|
TotEng = -3383.3987 KinEng = 639.0423 Temp = 295.0258
|
|
PotEng = -4022.4409 E_bond = 0.5957 E_angle = 5.4298
|
|
E_dihed = 1.2138 E_impro = 0.0000 E_vdwl = 843.8100
|
|
E_coul = 14595.9603 E_long = -19469.4506 Press = 890.9319
|
|
Volume = 11064.7409
|
|
SHAKE stats (type/ave/delta) on step 30000
|
|
2 1.08996 2.84532e-06
|
|
4 0.94497 0
|
|
5 0.999968 1.16175e-05
|
|
6 109.47 0.00112954
|
|
---------------- Step 30000 ----- CPU = 80.5076 (sec) ----------------
|
|
TotEng = -3322.9077 KinEng = 650.7714 Temp = 300.4408
|
|
PotEng = -3973.6791 E_bond = 0.7597 E_angle = 3.4202
|
|
E_dihed = 0.5600 E_impro = 0.0000 E_vdwl = 769.7582
|
|
E_coul = 14718.7971 E_long = -19466.9744 Press = 501.3334
|
|
Volume = 10934.4778
|
|
SHAKE stats (type/ave/delta) on step 31000
|
|
2 1.09001 2.29871e-07
|
|
4 0.945007 0
|
|
5 1.00001 3.48561e-06
|
|
6 109.47 0.000401062
|
|
---------------- Step 31000 ----- CPU = 83.1628 (sec) ----------------
|
|
TotEng = -3356.8302 KinEng = 649.0243 Temp = 299.6342
|
|
PotEng = -4005.8545 E_bond = 1.0410 E_angle = 2.3641
|
|
E_dihed = 0.5190 E_impro = 0.0000 E_vdwl = 771.9340
|
|
E_coul = 14685.3129 E_long = -19467.0254 Press = 163.5447
|
|
Volume = 10960.4253
|
|
SHAKE stats (type/ave/delta) on step 32000
|
|
2 1.08986 4.18682e-06
|
|
4 0.944878 0
|
|
5 0.999871 8.46552e-06
|
|
6 109.47 0.000754642
|
|
---------------- Step 32000 ----- CPU = 85.7801 (sec) ----------------
|
|
TotEng = -3309.2959 KinEng = 683.7976 Temp = 315.6880
|
|
PotEng = -3993.0936 E_bond = 0.9329 E_angle = 5.1083
|
|
E_dihed = 0.1224 E_impro = 0.0000 E_vdwl = 740.0170
|
|
E_coul = 14727.4314 E_long = -19466.7055 Press = -704.3878
|
|
Volume = 11061.3822
|
|
SHAKE stats (type/ave/delta) on step 33000
|
|
2 1.09004 1.45051e-06
|
|
4 0.945033 0
|
|
5 1.00004 5.55881e-06
|
|
6 109.47 0.000734917
|
|
---------------- Step 33000 ----- CPU = 88.6687 (sec) ----------------
|
|
TotEng = -3347.1779 KinEng = 668.8967 Temp = 308.8087
|
|
PotEng = -4016.0746 E_bond = 0.7400 E_angle = 4.5515
|
|
E_dihed = 1.0725 E_impro = 0.0000 E_vdwl = 785.4177
|
|
E_coul = 14656.1675 E_long = -19464.0238 Press = 121.8015
|
|
Volume = 11154.6745
|
|
SHAKE stats (type/ave/delta) on step 34000
|
|
2 1.08991 2.04008e-06
|
|
4 0.944927 0
|
|
5 0.999923 7.63907e-06
|
|
6 109.47 0.000477405
|
|
---------------- Step 34000 ----- CPU = 91.3314 (sec) ----------------
|
|
TotEng = -3335.2971 KinEng = 655.5210 Temp = 302.6335
|
|
PotEng = -3990.8181 E_bond = 0.1148 E_angle = 6.7155
|
|
E_dihed = 0.5498 E_impro = 0.0000 E_vdwl = 783.3992
|
|
E_coul = 14684.3846 E_long = -19465.9820 Press = 444.2484
|
|
Volume = 10919.5716
|
|
SHAKE stats (type/ave/delta) on step 35000
|
|
2 1.09001 2.97061e-06
|
|
4 0.94501 0
|
|
5 1.00001 8.93062e-06
|
|
6 109.47 0.000803981
|
|
---------------- Step 35000 ----- CPU = 93.9693 (sec) ----------------
|
|
TotEng = -3385.5134 KinEng = 648.3792 Temp = 299.3364
|
|
PotEng = -4033.8925 E_bond = 0.3343 E_angle = 3.6902
|
|
E_dihed = 0.5324 E_impro = 0.0000 E_vdwl = 787.3261
|
|
E_coul = 14642.8450 E_long = -19468.6205 Press = -131.7784
|
|
Volume = 11122.8934
|
|
SHAKE stats (type/ave/delta) on step 36000
|
|
2 1.09005 1.68659e-06
|
|
4 0.94504 0
|
|
5 1.00004 5.07966e-06
|
|
6 109.47 0.000543082
|
|
---------------- Step 36000 ----- CPU = 96.6587 (sec) ----------------
|
|
TotEng = -3278.6039 KinEng = 679.6563 Temp = 313.7761
|
|
PotEng = -3958.2602 E_bond = 0.3696 E_angle = 4.5928
|
|
E_dihed = 1.3865 E_impro = 0.0000 E_vdwl = 704.3725
|
|
E_coul = 14798.2499 E_long = -19467.2315 Press = -973.0577
|
|
Volume = 11214.6214
|
|
SHAKE stats (type/ave/delta) on step 37000
|
|
2 1.09009 2.27926e-07
|
|
4 0.94508 0
|
|
5 1.00009 4.18232e-06
|
|
6 109.47 0.000383006
|
|
---------------- Step 37000 ----- CPU = 99.3557 (sec) ----------------
|
|
TotEng = -3313.7086 KinEng = 650.1550 Temp = 300.1562
|
|
PotEng = -3963.8636 E_bond = 0.0714 E_angle = 5.1025
|
|
E_dihed = 0.2518 E_impro = 0.0000 E_vdwl = 717.0201
|
|
E_coul = 14781.6003 E_long = -19467.9096 Press = -839.1949
|
|
Volume = 11201.3523
|
|
SHAKE stats (type/ave/delta) on step 38000
|
|
2 1.09001 2.53528e-06
|
|
4 0.945001 0
|
|
5 1.00001 1.07234e-05
|
|
6 109.47 0.000879577
|
|
---------------- Step 38000 ----- CPU = 101.9632 (sec) ----------------
|
|
TotEng = -3291.9565 KinEng = 649.0797 Temp = 299.6598
|
|
PotEng = -3941.0362 E_bond = 0.3513 E_angle = 3.8138
|
|
E_dihed = 0.0468 E_impro = 0.0000 E_vdwl = 712.5884
|
|
E_coul = 14810.2548 E_long = -19468.0914 Press = -1075.7184
|
|
Volume = 11310.5151
|
|
SHAKE stats (type/ave/delta) on step 39000
|
|
2 1.08992 2.67794e-07
|
|
4 0.944927 0
|
|
5 0.999924 4.40324e-06
|
|
6 109.47 0.000396182
|
|
---------------- Step 39000 ----- CPU = 104.6194 (sec) ----------------
|
|
TotEng = -3366.7565 KinEng = 656.2199 Temp = 302.9562
|
|
PotEng = -4022.9764 E_bond = 1.6141 E_angle = 4.6056
|
|
E_dihed = 1.3537 E_impro = 0.0000 E_vdwl = 758.4372
|
|
E_coul = 14681.4173 E_long = -19470.4043 Press = -817.0517
|
|
Volume = 11097.2739
|
|
SHAKE stats (type/ave/delta) on step 40000
|
|
2 1.08994 1.04565e-06
|
|
4 0.944952 0
|
|
5 0.99995 6.72495e-06
|
|
6 109.47 0.000484263
|
|
---------------- Step 40000 ----- CPU = 107.2979 (sec) ----------------
|
|
TotEng = -3299.1286 KinEng = 654.7312 Temp = 302.2689
|
|
PotEng = -3953.8598 E_bond = 1.3723 E_angle = 3.4525
|
|
E_dihed = 0.9567 E_impro = 0.0000 E_vdwl = 774.8534
|
|
E_coul = 14729.4297 E_long = -19463.9243 Press = 476.4376
|
|
Volume = 11066.5125
|
|
SHAKE stats (type/ave/delta) on step 41000
|
|
2 1.08979 1.34534e-06
|
|
4 0.944821 0
|
|
5 0.99981 5.66899e-06
|
|
6 109.47 0.000598412
|
|
---------------- Step 41000 ----- CPU = 109.9133 (sec) ----------------
|
|
TotEng = -3353.3099 KinEng = 671.4143 Temp = 309.9710
|
|
PotEng = -4024.7242 E_bond = 0.3415 E_angle = 4.6260
|
|
E_dihed = 0.5313 E_impro = 0.0000 E_vdwl = 741.6890
|
|
E_coul = 14694.6382 E_long = -19466.5501 Press = -909.0749
|
|
Volume = 10942.5344
|
|
SHAKE stats (type/ave/delta) on step 42000
|
|
2 1.09007 5.21328e-06
|
|
4 0.945058 0
|
|
5 1.00006 8.81396e-06
|
|
6 109.47 0.000775244
|
|
---------------- Step 42000 ----- CPU = 112.5579 (sec) ----------------
|
|
TotEng = -3341.7714 KinEng = 646.3949 Temp = 298.4203
|
|
PotEng = -3988.1664 E_bond = 0.3852 E_angle = 4.6978
|
|
E_dihed = 0.5456 E_impro = 0.0000 E_vdwl = 717.8134
|
|
E_coul = 14753.9987 E_long = -19465.6072 Press = -819.8245
|
|
Volume = 10921.0501
|
|
SHAKE stats (type/ave/delta) on step 43000
|
|
2 1.08997 8.21462e-07
|
|
4 0.944974 0
|
|
5 0.999974 8.57021e-06
|
|
6 109.47 0.000484412
|
|
---------------- Step 43000 ----- CPU = 115.2032 (sec) ----------------
|
|
TotEng = -3371.4040 KinEng = 629.2382 Temp = 290.4996
|
|
PotEng = -4000.6421 E_bond = 0.2599 E_angle = 2.6505
|
|
E_dihed = 0.0878 E_impro = 0.0000 E_vdwl = 702.3098
|
|
E_coul = 14763.1899 E_long = -19469.1399 Press = -1602.5263
|
|
Volume = 11252.5548
|
|
SHAKE stats (type/ave/delta) on step 44000
|
|
2 1.08987 4.94068e-07
|
|
4 0.944884 0
|
|
5 0.999878 3.57259e-06
|
|
6 109.47 0.000364453
|
|
---------------- Step 44000 ----- CPU = 117.8393 (sec) ----------------
|
|
TotEng = -3342.8710 KinEng = 671.9294 Temp = 310.2088
|
|
PotEng = -4014.8004 E_bond = 0.2678 E_angle = 4.8476
|
|
E_dihed = 0.8516 E_impro = 0.0000 E_vdwl = 807.2595
|
|
E_coul = 14640.4241 E_long = -19468.4509 Press = 601.8665
|
|
Volume = 10988.3999
|
|
SHAKE stats (type/ave/delta) on step 45000
|
|
2 1.08997 1.41104e-06
|
|
4 0.944977 0
|
|
5 0.999975 5.62313e-06
|
|
6 109.47 0.000540471
|
|
---------------- Step 45000 ----- CPU = 120.4485 (sec) ----------------
|
|
TotEng = -3311.9833 KinEng = 637.7697 Temp = 294.4383
|
|
PotEng = -3949.7530 E_bond = 0.2961 E_angle = 5.3537
|
|
E_dihed = 0.0861 E_impro = 0.0000 E_vdwl = 738.1642
|
|
E_coul = 14774.6555 E_long = -19468.3087 Press = -560.2776
|
|
Volume = 11204.4246
|
|
SHAKE stats (type/ave/delta) on step 46000
|
|
2 1.09014 1.22154e-06
|
|
4 0.945123 0
|
|
5 1.00013 1.10912e-05
|
|
6 109.47 0.000811679
|
|
---------------- Step 46000 ----- CPU = 123.4125 (sec) ----------------
|
|
TotEng = -3293.3596 KinEng = 669.5434 Temp = 309.1073
|
|
PotEng = -3962.9031 E_bond = 0.0608 E_angle = 4.9054
|
|
E_dihed = 0.3131 E_impro = 0.0000 E_vdwl = 729.4096
|
|
E_coul = 14772.2121 E_long = -19469.8040 Press = -598.2187
|
|
Volume = 11161.0138
|
|
SHAKE stats (type/ave/delta) on step 47000
|
|
2 1.09002 1.15774e-06
|
|
4 0.945014 0
|
|
5 1.00002 6.1212e-06
|
|
6 109.47 0.000475479
|
|
---------------- Step 47000 ----- CPU = 126.0488 (sec) ----------------
|
|
TotEng = -3365.0771 KinEng = 651.5773 Temp = 300.8129
|
|
PotEng = -4016.6545 E_bond = 0.0233 E_angle = 2.9878
|
|
E_dihed = 0.7003 E_impro = 0.0000 E_vdwl = 777.3780
|
|
E_coul = 14671.6825 E_long = -19469.4262 Press = 52.1320
|
|
Volume = 10969.7986
|
|
SHAKE stats (type/ave/delta) on step 48000
|
|
2 1.09008 7.48787e-07
|
|
4 0.945068 0
|
|
5 1.00007 5.47373e-06
|
|
6 109.47 0.000466227
|
|
---------------- Step 48000 ----- CPU = 128.6932 (sec) ----------------
|
|
TotEng = -3290.0474 KinEng = 653.1737 Temp = 301.5499
|
|
PotEng = -3943.2211 E_bond = 2.3377 E_angle = 4.4434
|
|
E_dihed = 0.1361 E_impro = 0.0000 E_vdwl = 771.2562
|
|
E_coul = 14746.6133 E_long = -19468.0078 Press = -106.4709
|
|
Volume = 11204.8677
|
|
SHAKE stats (type/ave/delta) on step 49000
|
|
2 1.09002 4.24004e-07
|
|
4 0.945016 0
|
|
5 1.00002 4.38892e-06
|
|
6 109.47 0.000410014
|
|
---------------- Step 49000 ----- CPU = 131.3889 (sec) ----------------
|
|
TotEng = -3283.1335 KinEng = 692.1792 Temp = 319.5575
|
|
PotEng = -3975.3127 E_bond = 1.6687 E_angle = 6.6556
|
|
E_dihed = 0.7038 E_impro = 0.0000 E_vdwl = 791.8139
|
|
E_coul = 14690.1876 E_long = -19466.3423 Press = 894.7987
|
|
Volume = 10978.5237
|
|
SHAKE stats (type/ave/delta) on step 50000
|
|
2 1.08998 2.28074e-06
|
|
4 0.944985 0
|
|
5 0.999985 7.14085e-06
|
|
6 109.47 0.000636262
|
|
---------------- Step 50000 ----- CPU = 134.0693 (sec) ----------------
|
|
TotEng = -3349.1129 KinEng = 655.7099 Temp = 302.7207
|
|
PotEng = -4004.8227 E_bond = 0.0309 E_angle = 4.4655
|
|
E_dihed = 0.3300 E_impro = 0.0000 E_vdwl = 788.6132
|
|
E_coul = 14668.9707 E_long = -19467.2331 Press = 438.7813
|
|
Volume = 10940.9165
|
|
SHAKE stats (type/ave/delta) on step 51000
|
|
2 1.09 4.05223e-06
|
|
4 0.944998 0
|
|
5 0.999999 6.60578e-06
|
|
6 109.47 0.000852112
|
|
---------------- Step 51000 ----- CPU = 136.6955 (sec) ----------------
|
|
TotEng = -3353.8645 KinEng = 647.4491 Temp = 298.9070
|
|
PotEng = -4001.3136 E_bond = 0.5081 E_angle = 3.4773
|
|
E_dihed = 0.3670 E_impro = 0.0000 E_vdwl = 776.3064
|
|
E_coul = 14683.4044 E_long = -19465.3767 Press = 61.0101
|
|
Volume = 11102.4964
|
|
SHAKE stats (type/ave/delta) on step 52000
|
|
2 1.08999 1.95634e-07
|
|
4 0.944989 0
|
|
5 0.999989 3.9019e-06
|
|
6 109.47 0.000379043
|
|
---------------- Step 52000 ----- CPU = 139.3043 (sec) ----------------
|
|
TotEng = -3323.1723 KinEng = 672.6263 Temp = 310.5305
|
|
PotEng = -3995.7986 E_bond = 0.6066 E_angle = 2.3546
|
|
E_dihed = 0.1840 E_impro = 0.0000 E_vdwl = 741.5191
|
|
E_coul = 14727.5800 E_long = -19468.0429 Press = 177.6584
|
|
Volume = 10785.5946
|
|
SHAKE stats (type/ave/delta) on step 53000
|
|
2 1.09002 9.98439e-07
|
|
4 0.94502 0
|
|
5 1.00002 8.49473e-06
|
|
6 109.47 0.000749746
|
|
---------------- Step 53000 ----- CPU = 142.0414 (sec) ----------------
|
|
TotEng = -3326.7256 KinEng = 647.0999 Temp = 298.7458
|
|
PotEng = -3973.8255 E_bond = 0.9329 E_angle = 2.9252
|
|
E_dihed = 1.0488 E_impro = 0.0000 E_vdwl = 749.6935
|
|
E_coul = 14738.0014 E_long = -19466.4274 Press = -108.4978
|
|
Volume = 10927.7005
|
|
SHAKE stats (type/ave/delta) on step 54000
|
|
2 1.08998 1.13196e-06
|
|
4 0.944986 0
|
|
5 0.999985 7.77528e-06
|
|
6 109.47 0.000679968
|
|
---------------- Step 54000 ----- CPU = 144.7309 (sec) ----------------
|
|
TotEng = -3269.7525 KinEng = 680.3422 Temp = 314.0927
|
|
PotEng = -3950.0947 E_bond = 0.5646 E_angle = 3.5165
|
|
E_dihed = 1.3577 E_impro = 0.0000 E_vdwl = 760.1519
|
|
E_coul = 14750.3171 E_long = -19466.0025 Press = -265.0612
|
|
Volume = 11127.3254
|
|
SHAKE stats (type/ave/delta) on step 55000
|
|
2 1.08993 4.18923e-06
|
|
4 0.944936 0
|
|
5 0.999934 1.13797e-05
|
|
6 109.47 0.000996254
|
|
---------------- Step 55000 ----- CPU = 147.4423 (sec) ----------------
|
|
TotEng = -3348.8505 KinEng = 656.9435 Temp = 303.2903
|
|
PotEng = -4005.7940 E_bond = 0.7064 E_angle = 3.6059
|
|
E_dihed = 0.1141 E_impro = 0.0000 E_vdwl = 717.1446
|
|
E_coul = 14739.9907 E_long = -19467.3556 Press = -1331.8610
|
|
Volume = 11181.7783
|
|
SHAKE stats (type/ave/delta) on step 56000
|
|
2 1.09004 6.22585e-08
|
|
4 0.945039 0
|
|
5 1.00004 4.00729e-06
|
|
6 109.47 0.000366303
|
|
---------------- Step 56000 ----- CPU = 150.1181 (sec) ----------------
|
|
TotEng = -3376.8487 KinEng = 654.5098 Temp = 302.1667
|
|
PotEng = -4031.3584 E_bond = 0.0960 E_angle = 4.9161
|
|
E_dihed = 0.3173 E_impro = 0.0000 E_vdwl = 770.0157
|
|
E_coul = 14658.8350 E_long = -19465.5386 Press = -288.4518
|
|
Volume = 11125.4193
|
|
SHAKE stats (type/ave/delta) on step 57000
|
|
2 1.08987 2.96453e-07
|
|
4 0.944884 0
|
|
5 0.999879 5.41551e-06
|
|
6 109.47 0.000450271
|
|
---------------- Step 57000 ----- CPU = 152.9262 (sec) ----------------
|
|
TotEng = -3355.9728 KinEng = 626.0908 Temp = 289.0465
|
|
PotEng = -3982.0636 E_bond = 0.2984 E_angle = 3.3779
|
|
E_dihed = 0.3360 E_impro = 0.0000 E_vdwl = 761.8526
|
|
E_coul = 14719.0721 E_long = -19467.0005 Press = -224.4578
|
|
Volume = 11108.2363
|
|
SHAKE stats (type/ave/delta) on step 58000
|
|
2 1.08995 5.34256e-06
|
|
4 0.944953 0
|
|
5 0.999952 1.00112e-05
|
|
6 109.47 0.00108844
|
|
---------------- Step 58000 ----- CPU = 155.7317 (sec) ----------------
|
|
TotEng = -3338.7296 KinEng = 629.0859 Temp = 290.4293
|
|
PotEng = -3967.8155 E_bond = 0.3105 E_angle = 4.9102
|
|
E_dihed = 0.9012 E_impro = 0.0000 E_vdwl = 723.2533
|
|
E_coul = 14766.9161 E_long = -19464.1069 Press = -538.5280
|
|
Volume = 10993.3778
|
|
SHAKE stats (type/ave/delta) on step 59000
|
|
2 1.08988 1.71309e-06
|
|
4 0.9449 0
|
|
5 0.999895 8.74885e-06
|
|
6 109.47 0.000775251
|
|
---------------- Step 59000 ----- CPU = 158.5555 (sec) ----------------
|
|
TotEng = -3360.5629 KinEng = 658.7175 Temp = 304.1093
|
|
PotEng = -4019.2804 E_bond = 0.6519 E_angle = 4.7859
|
|
E_dihed = 0.1653 E_impro = 0.0000 E_vdwl = 826.5240
|
|
E_coul = 14612.2921 E_long = -19463.6996 Press = 1286.8181
|
|
Volume = 10725.0209
|
|
SHAKE stats (type/ave/delta) on step 60000
|
|
2 1.09008 2.35796e-06
|
|
4 0.945072 0
|
|
5 1.00008 8.99204e-06
|
|
6 109.47 0.000902702
|
|
---------------- Step 60000 ----- CPU = 161.3793 (sec) ----------------
|
|
TotEng = -3371.9654 KinEng = 627.7034 Temp = 289.7910
|
|
PotEng = -3999.6688 E_bond = 0.3671 E_angle = 9.7901
|
|
E_dihed = 0.4176 E_impro = 0.0000 E_vdwl = 713.3835
|
|
E_coul = 14744.9557 E_long = -19468.5828 Press = -1194.5364
|
|
Volume = 10990.0534
|
|
SHAKE stats (type/ave/delta) on step 61000
|
|
2 1.09007 3.19658e-06
|
|
4 0.945064 0
|
|
5 1.00007 8.00619e-06
|
|
6 109.47 0.000901153
|
|
---------------- Step 61000 ----- CPU = 164.2106 (sec) ----------------
|
|
TotEng = -3385.9921 KinEng = 661.9379 Temp = 305.5960
|
|
PotEng = -4047.9300 E_bond = 0.2411 E_angle = 4.7542
|
|
E_dihed = 0.3741 E_impro = 0.0000 E_vdwl = 760.4726
|
|
E_coul = 14654.2759 E_long = -19468.0479 Press = -188.6126
|
|
Volume = 10773.0180
|
|
SHAKE stats (type/ave/delta) on step 62000
|
|
2 1.09005 2.79068e-06
|
|
4 0.945042 0
|
|
5 1.00005 5.53583e-06
|
|
6 109.47 0.000503567
|
|
---------------- Step 62000 ----- CPU = 167.0180 (sec) ----------------
|
|
TotEng = -3289.9208 KinEng = 658.5029 Temp = 304.0102
|
|
PotEng = -3948.4237 E_bond = 0.0741 E_angle = 6.4867
|
|
E_dihed = 0.1733 E_impro = 0.0000 E_vdwl = 770.3305
|
|
E_coul = 14743.3121 E_long = -19468.8003 Press = 204.0757
|
|
Volume = 11048.9043
|
|
SHAKE stats (type/ave/delta) on step 63000
|
|
2 1.09001 3.84331e-06
|
|
4 0.945008 0
|
|
5 1.00001 5.17813e-06
|
|
6 109.47 0.000715232
|
|
---------------- Step 63000 ----- CPU = 169.7440 (sec) ----------------
|
|
TotEng = -3311.1560 KinEng = 665.0711 Temp = 307.0425
|
|
PotEng = -3976.2271 E_bond = 0.6976 E_angle = 1.8389
|
|
E_dihed = 0.5806 E_impro = 0.0000 E_vdwl = 717.2266
|
|
E_coul = 14770.2510 E_long = -19466.8217 Press = -734.4883
|
|
Volume = 11014.9412
|
|
SHAKE stats (type/ave/delta) on step 64000
|
|
2 1.09008 1.04898e-06
|
|
4 0.945066 0
|
|
5 1.00007 3.837e-06
|
|
6 109.47 0.00046659
|
|
---------------- Step 64000 ----- CPU = 172.5497 (sec) ----------------
|
|
TotEng = -3364.2986 KinEng = 658.1719 Temp = 303.8574
|
|
PotEng = -4022.4706 E_bond = 0.0900 E_angle = 2.5869
|
|
E_dihed = 0.2379 E_impro = 0.0000 E_vdwl = 779.2329
|
|
E_coul = 14663.1117 E_long = -19467.7300 Press = 694.5515
|
|
Volume = 10615.3380
|
|
SHAKE stats (type/ave/delta) on step 65000
|
|
2 1.08995 1.83542e-06
|
|
4 0.944955 0
|
|
5 0.999953 7.54875e-06
|
|
6 109.47 0.000599801
|
|
---------------- Step 65000 ----- CPU = 175.3155 (sec) ----------------
|
|
TotEng = -3349.3635 KinEng = 672.7219 Temp = 310.5747
|
|
PotEng = -4022.0855 E_bond = 1.7203 E_angle = 5.1260
|
|
E_dihed = 0.3093 E_impro = 0.0000 E_vdwl = 828.0330
|
|
E_coul = 14610.9018 E_long = -19468.1759 Press = 1583.8139
|
|
Volume = 10684.3932
|
|
SHAKE stats (type/ave/delta) on step 66000
|
|
2 1.09001 1.7089e-06
|
|
4 0.945004 1.55431e-15
|
|
5 1.00001 9.68645e-06
|
|
6 109.47 0.000871488
|
|
---------------- Step 66000 ----- CPU = 178.0226 (sec) ----------------
|
|
TotEng = -3437.1045 KinEng = 622.3474 Temp = 287.3183
|
|
PotEng = -4059.4519 E_bond = 0.4805 E_angle = 2.8485
|
|
E_dihed = 0.6551 E_impro = 0.0000 E_vdwl = 763.1839
|
|
E_coul = 14642.3282 E_long = -19468.9482 Press = -411.0867
|
|
Volume = 10820.3556
|
|
SHAKE stats (type/ave/delta) on step 67000
|
|
2 1.09012 4.32687e-06
|
|
4 0.945102 0
|
|
5 1.00011 1.51377e-05
|
|
6 109.47 0.0012455
|
|
---------------- Step 67000 ----- CPU = 180.7051 (sec) ----------------
|
|
TotEng = -3376.0893 KinEng = 670.2240 Temp = 309.4215
|
|
PotEng = -4046.3133 E_bond = 0.9710 E_angle = 5.5850
|
|
E_dihed = 0.6008 E_impro = 0.0000 E_vdwl = 813.9156
|
|
E_coul = 14601.9869 E_long = -19469.3725 Press = 813.7442
|
|
Volume = 10889.5676
|
|
SHAKE stats (type/ave/delta) on step 68000
|
|
2 1.08999 3.48695e-07
|
|
4 0.944992 0
|
|
5 0.999993 4.20105e-06
|
|
6 109.47 0.000385452
|
|
---------------- Step 68000 ----- CPU = 183.6146 (sec) ----------------
|
|
TotEng = -3324.9064 KinEng = 666.0791 Temp = 307.5079
|
|
PotEng = -3990.9855 E_bond = 2.1499 E_angle = 2.0999
|
|
E_dihed = 1.1361 E_impro = 0.0000 E_vdwl = 777.6078
|
|
E_coul = 14692.6421 E_long = -19466.6213 Press = 788.4761
|
|
Volume = 10598.6464
|
|
SHAKE stats (type/ave/delta) on step 69000
|
|
2 1.08985 2.12902e-06
|
|
4 0.94487 0
|
|
5 0.999863 5.20238e-06
|
|
6 109.47 0.000481835
|
|
---------------- Step 69000 ----- CPU = 186.2669 (sec) ----------------
|
|
TotEng = -3388.1690 KinEng = 625.6902 Temp = 288.8616
|
|
PotEng = -4013.8592 E_bond = 0.3702 E_angle = 3.6957
|
|
E_dihed = 0.3013 E_impro = 0.0000 E_vdwl = 779.6749
|
|
E_coul = 14671.1009 E_long = -19469.0021 Press = 160.6687
|
|
Volume = 10873.4131
|
|
SHAKE stats (type/ave/delta) on step 70000
|
|
2 1.09 5.02998e-06
|
|
4 0.945003 0
|
|
5 1.00001 1.37432e-05
|
|
6 109.47 0.00147968
|
|
---------------- Step 70000 ----- CPU = 188.9318 (sec) ----------------
|
|
TotEng = -3342.7636 KinEng = 670.9452 Temp = 309.7544
|
|
PotEng = -4013.7088 E_bond = 2.6721 E_angle = 4.3672
|
|
E_dihed = 0.3530 E_impro = 0.0000 E_vdwl = 768.4613
|
|
E_coul = 14679.7710 E_long = -19469.3335 Press = -0.5387
|
|
Volume = 10886.7643
|
|
SHAKE stats (type/ave/delta) on step 71000
|
|
2 1.08986 1.17007e-06
|
|
4 0.944876 0
|
|
5 0.999868 4.25115e-06
|
|
6 109.47 0.000497896
|
|
---------------- Step 71000 ----- CPU = 191.6382 (sec) ----------------
|
|
TotEng = -3387.5703 KinEng = 646.9640 Temp = 298.6830
|
|
PotEng = -4034.5343 E_bond = 0.5150 E_angle = 4.3990
|
|
E_dihed = 0.9424 E_impro = 0.0000 E_vdwl = 781.2482
|
|
E_coul = 14646.5111 E_long = -19468.1499 Press = 34.9053
|
|
Volume = 11001.0295
|
|
SHAKE stats (type/ave/delta) on step 72000
|
|
2 1.08998 1.11911e-05
|
|
4 0.944981 0
|
|
5 0.999981 1.66395e-05
|
|
6 109.47 0.0011954
|
|
---------------- Step 72000 ----- CPU = 194.3371 (sec) ----------------
|
|
TotEng = -3339.9905 KinEng = 623.8591 Temp = 288.0163
|
|
PotEng = -3963.8497 E_bond = 1.4426 E_angle = 3.7478
|
|
E_dihed = 1.5694 E_impro = 0.0000 E_vdwl = 810.9714
|
|
E_coul = 14685.6319 E_long = -19467.2129 Press = 1261.1267
|
|
Volume = 10795.4514
|
|
SHAKE stats (type/ave/delta) on step 73000
|
|
2 1.09005 3.00894e-06
|
|
4 0.945041 0
|
|
5 1.00004 1.96801e-05
|
|
6 109.47 0.00076064
|
|
---------------- Step 73000 ----- CPU = 197.0540 (sec) ----------------
|
|
TotEng = -3338.2055 KinEng = 641.4564 Temp = 296.1403
|
|
PotEng = -3979.6619 E_bond = 0.9090 E_angle = 5.5254
|
|
E_dihed = 1.7673 E_impro = 0.0000 E_vdwl = 755.3781
|
|
E_coul = 14726.3759 E_long = -19469.6175 Press = -124.9174
|
|
Volume = 11045.6580
|
|
SHAKE stats (type/ave/delta) on step 74000
|
|
2 1.09002 2.23388e-06
|
|
4 0.945018 0
|
|
5 1.00002 7.22275e-06
|
|
6 109.47 0.000641335
|
|
---------------- Step 74000 ----- CPU = 199.7193 (sec) ----------------
|
|
TotEng = -3361.0997 KinEng = 652.3694 Temp = 301.1785
|
|
PotEng = -4013.4691 E_bond = 1.5514 E_angle = 4.7491
|
|
E_dihed = 1.0184 E_impro = 0.0000 E_vdwl = 781.4180
|
|
E_coul = 14666.5860 E_long = -19468.7919 Press = 228.1466
|
|
Volume = 10792.9366
|
|
SHAKE stats (type/ave/delta) on step 75000
|
|
2 1.09009 1.9572e-06
|
|
4 0.945075 0
|
|
5 1.00008 4.74794e-06
|
|
6 109.47 0.000573138
|
|
---------------- Step 75000 ----- CPU = 202.3938 (sec) ----------------
|
|
TotEng = -3299.5754 KinEng = 659.7586 Temp = 304.5899
|
|
PotEng = -3959.3339 E_bond = 2.1062 E_angle = 5.6213
|
|
E_dihed = 0.4163 E_impro = 0.0000 E_vdwl = 738.9683
|
|
E_coul = 14759.1803 E_long = -19465.6263 Press = 69.1001
|
|
Volume = 11018.5269
|
|
SHAKE stats (type/ave/delta) on step 76000
|
|
2 1.09 6.51528e-07
|
|
4 0.945002 0
|
|
5 1 5.92998e-06
|
|
6 109.47 0.000485288
|
|
---------------- Step 76000 ----- CPU = 205.0922 (sec) ----------------
|
|
TotEng = -3315.5647 KinEng = 657.8986 Temp = 303.7312
|
|
PotEng = -3973.4633 E_bond = 0.1632 E_angle = 3.2033
|
|
E_dihed = 1.3679 E_impro = 0.0000 E_vdwl = 770.7585
|
|
E_coul = 14718.9750 E_long = -19467.9312 Press = 405.8016
|
|
Volume = 10986.9165
|
|
SHAKE stats (type/ave/delta) on step 77000
|
|
2 1.09 3.16151e-06
|
|
4 0.945 0
|
|
5 1 1.01978e-05
|
|
6 109.47 0.000648201
|
|
---------------- Step 77000 ----- CPU = 207.7414 (sec) ----------------
|
|
TotEng = -3328.0449 KinEng = 642.9644 Temp = 296.8366
|
|
PotEng = -3971.0094 E_bond = 0.3608 E_angle = 5.3751
|
|
E_dihed = 0.7027 E_impro = 0.0000 E_vdwl = 738.0978
|
|
E_coul = 14751.8674 E_long = -19467.4132 Press = -417.9357
|
|
Volume = 10915.2153
|
|
SHAKE stats (type/ave/delta) on step 78000
|
|
2 1.08996 2.84756e-07
|
|
4 0.944967 0
|
|
5 0.999967 6.21809e-06
|
|
6 109.47 0.000606256
|
|
---------------- Step 78000 ----- CPU = 210.4436 (sec) ----------------
|
|
TotEng = -3342.0408 KinEng = 646.6345 Temp = 298.5309
|
|
PotEng = -3988.6752 E_bond = 0.3036 E_angle = 3.1514
|
|
E_dihed = 0.1592 E_impro = 0.0000 E_vdwl = 766.8445
|
|
E_coul = 14709.3721 E_long = -19468.5061 Press = 35.2297
|
|
Volume = 10920.8731
|
|
SHAKE stats (type/ave/delta) on step 79000
|
|
2 1.0899 4.34772e-07
|
|
4 0.944914 0
|
|
5 0.99991 3.85886e-06
|
|
6 109.47 0.000381521
|
|
---------------- Step 79000 ----- CPU = 213.3732 (sec) ----------------
|
|
TotEng = -3368.8028 KinEng = 661.5752 Temp = 305.4286
|
|
PotEng = -4030.3780 E_bond = 1.8897 E_angle = 4.9363
|
|
E_dihed = 1.7662 E_impro = 0.0000 E_vdwl = 814.6253
|
|
E_coul = 14614.2587 E_long = -19467.8543 Press = 1135.9595
|
|
Volume = 10723.0725
|
|
SHAKE stats (type/ave/delta) on step 80000
|
|
2 1.09005 1.05646e-06
|
|
4 0.945046 0
|
|
5 1.00005 5.97807e-06
|
|
6 109.47 0.000568111
|
|
---------------- Step 80000 ----- CPU = 216.3275 (sec) ----------------
|
|
TotEng = -3356.0295 KinEng = 658.5346 Temp = 304.0248
|
|
PotEng = -4014.5641 E_bond = 0.4540 E_angle = 4.8933
|
|
E_dihed = 1.3115 E_impro = 0.0000 E_vdwl = 781.9625
|
|
E_coul = 14664.3037 E_long = -19467.4890 Press = 703.1242
|
|
Volume = 10689.0609
|
|
SHAKE stats (type/ave/delta) on step 81000
|
|
2 1.08995 7.73064e-07
|
|
4 0.944958 0
|
|
5 0.999956 8.70983e-06
|
|
6 109.47 0.000473007
|
|
---------------- Step 81000 ----- CPU = 219.2066 (sec) ----------------
|
|
TotEng = -3396.5145 KinEng = 624.5440 Temp = 288.3324
|
|
PotEng = -4021.0585 E_bond = 2.1256 E_angle = 5.4978
|
|
E_dihed = 1.2380 E_impro = 0.0000 E_vdwl = 849.7073
|
|
E_coul = 14587.0620 E_long = -19466.6893 Press = 1105.3538
|
|
Volume = 10969.0733
|
|
SHAKE stats (type/ave/delta) on step 82000
|
|
2 1.09006 7.79876e-07
|
|
4 0.945053 0
|
|
5 1.00006 7.06246e-06
|
|
6 109.47 0.000501733
|
|
---------------- Step 82000 ----- CPU = 222.1029 (sec) ----------------
|
|
TotEng = -3328.7738 KinEng = 652.9103 Temp = 301.4283
|
|
PotEng = -3981.6841 E_bond = 0.4218 E_angle = 5.7127
|
|
E_dihed = 0.6023 E_impro = 0.0000 E_vdwl = 749.0050
|
|
E_coul = 14726.9181 E_long = -19464.3440 Press = -180.9109
|
|
Volume = 11004.2252
|
|
SHAKE stats (type/ave/delta) on step 83000
|
|
2 1.08988 3.11238e-07
|
|
4 0.944898 0
|
|
5 0.999893 3.69704e-06
|
|
6 109.47 0.000375364
|
|
---------------- Step 83000 ----- CPU = 224.9448 (sec) ----------------
|
|
TotEng = -3415.3286 KinEng = 624.4684 Temp = 288.2975
|
|
PotEng = -4039.7970 E_bond = 1.3176 E_angle = 5.5204
|
|
E_dihed = 0.2824 E_impro = 0.0000 E_vdwl = 768.5008
|
|
E_coul = 14653.5801 E_long = -19468.9983 Press = -581.7612
|
|
Volume = 11022.0131
|
|
SHAKE stats (type/ave/delta) on step 84000
|
|
2 1.08997 1.20298e-06
|
|
4 0.944975 0
|
|
5 0.999974 1.01209e-05
|
|
6 109.47 0.000706167
|
|
---------------- Step 84000 ----- CPU = 227.7841 (sec) ----------------
|
|
TotEng = -3328.7508 KinEng = 671.6642 Temp = 310.0864
|
|
PotEng = -4000.4150 E_bond = 0.2192 E_angle = 7.5923
|
|
E_dihed = 1.4432 E_impro = 0.0000 E_vdwl = 721.3688
|
|
E_coul = 14738.3229 E_long = -19469.3613 Press = -515.2051
|
|
Volume = 10744.9344
|
|
SHAKE stats (type/ave/delta) on step 85000
|
|
2 1.09012 1.22473e-06
|
|
4 0.9451 0
|
|
5 1.00011 6.30883e-06
|
|
6 109.47 0.000486079
|
|
---------------- Step 85000 ----- CPU = 230.7029 (sec) ----------------
|
|
TotEng = -3345.1052 KinEng = 640.0823 Temp = 295.5060
|
|
PotEng = -3985.1875 E_bond = 1.3572 E_angle = 4.4170
|
|
E_dihed = 0.1855 E_impro = 0.0000 E_vdwl = 764.9216
|
|
E_coul = 14711.3845 E_long = -19467.4534 Press = -19.4074
|
|
Volume = 10933.0969
|
|
SHAKE stats (type/ave/delta) on step 86000
|
|
2 1.08991 5.63087e-07
|
|
4 0.944924 0
|
|
5 0.99992 3.78314e-06
|
|
6 109.47 0.000359459
|
|
---------------- Step 86000 ----- CPU = 233.5721 (sec) ----------------
|
|
TotEng = -3341.1381 KinEng = 688.8305 Temp = 318.0115
|
|
PotEng = -4029.9686 E_bond = 0.9221 E_angle = 5.1473
|
|
E_dihed = 0.1516 E_impro = 0.0000 E_vdwl = 792.4934
|
|
E_coul = 14638.8437 E_long = -19467.5267 Press = 430.8865
|
|
Volume = 10877.1116
|
|
SHAKE stats (type/ave/delta) on step 87000
|
|
2 1.09002 4.56406e-06
|
|
4 0.945016 0
|
|
5 1.00002 1.66264e-05
|
|
6 109.47 0.00164323
|
|
---------------- Step 87000 ----- CPU = 236.4873 (sec) ----------------
|
|
TotEng = -3327.8901 KinEng = 667.8406 Temp = 308.3211
|
|
PotEng = -3995.7307 E_bond = 0.3258 E_angle = 5.5396
|
|
E_dihed = 1.3766 E_impro = 0.0000 E_vdwl = 791.4810
|
|
E_coul = 14671.8210 E_long = -19466.2747 Press = 469.0083
|
|
Volume = 10783.5575
|
|
SHAKE stats (type/ave/delta) on step 88000
|
|
2 1.08991 1.2105e-06
|
|
4 0.944924 0
|
|
5 0.99992 4.49269e-06
|
|
6 109.47 0.000471401
|
|
---------------- Step 88000 ----- CPU = 239.4003 (sec) ----------------
|
|
TotEng = -3363.6774 KinEng = 680.7744 Temp = 314.2923
|
|
PotEng = -4044.4519 E_bond = 0.2033 E_angle = 3.9625
|
|
E_dihed = 0.2146 E_impro = 0.0000 E_vdwl = 851.5916
|
|
E_coul = 14568.4961 E_long = -19468.9200 Press = 1743.6223
|
|
Volume = 10767.7437
|
|
SHAKE stats (type/ave/delta) on step 89000
|
|
2 1.09007 8.40268e-07
|
|
4 0.945062 0
|
|
5 1.00007 5.93218e-06
|
|
6 109.47 0.000415848
|
|
---------------- Step 89000 ----- CPU = 242.3586 (sec) ----------------
|
|
TotEng = -3339.0865 KinEng = 652.8498 Temp = 301.4003
|
|
PotEng = -3991.9363 E_bond = 0.1066 E_angle = 6.0586
|
|
E_dihed = 0.7771 E_impro = 0.0000 E_vdwl = 746.7341
|
|
E_coul = 14720.8312 E_long = -19466.4439 Press = -309.8026
|
|
Volume = 10946.8030
|
|
SHAKE stats (type/ave/delta) on step 90000
|
|
2 1.08986 8.30713e-07
|
|
4 0.944881 0
|
|
5 0.999875 4.06927e-06
|
|
6 109.47 0.000386756
|
|
---------------- Step 90000 ----- CPU = 245.3735 (sec) ----------------
|
|
TotEng = -3366.2899 KinEng = 654.0678 Temp = 301.9627
|
|
PotEng = -4020.3577 E_bond = 0.0240 E_angle = 2.4628
|
|
E_dihed = 0.1158 E_impro = 0.0000 E_vdwl = 803.1804
|
|
E_coul = 14641.8660 E_long = -19468.0068 Press = 501.7104
|
|
Volume = 10961.4127
|
|
SHAKE stats (type/ave/delta) on step 91000
|
|
2 1.08987 2.3305e-06
|
|
4 0.944885 0
|
|
5 0.999879 1.17816e-05
|
|
6 109.47 0.00134569
|
|
---------------- Step 91000 ----- CPU = 248.2933 (sec) ----------------
|
|
TotEng = -3308.1302 KinEng = 660.0768 Temp = 304.7368
|
|
PotEng = -3968.2069 E_bond = 0.2579 E_angle = 6.5184
|
|
E_dihed = 2.5546 E_impro = 0.0000 E_vdwl = 789.4584
|
|
E_coul = 14700.1900 E_long = -19467.1861 Press = 1075.5170
|
|
Volume = 10782.0924
|
|
SHAKE stats (type/ave/delta) on step 92000
|
|
2 1.08992 2.35595e-06
|
|
4 0.944931 0
|
|
5 0.999927 4.27736e-06
|
|
6 109.47 0.00040412
|
|
---------------- Step 92000 ----- CPU = 251.1679 (sec) ----------------
|
|
TotEng = -3415.2221 KinEng = 614.9437 Temp = 283.9003
|
|
PotEng = -4030.1658 E_bond = 0.4764 E_angle = 4.7470
|
|
E_dihed = 0.1716 E_impro = 0.0000 E_vdwl = 757.0817
|
|
E_coul = 14675.3921 E_long = -19468.0346 Press = -647.3325
|
|
Volume = 10960.3452
|
|
SHAKE stats (type/ave/delta) on step 93000
|
|
2 1.08993 1.53777e-06
|
|
4 0.94494 0
|
|
5 0.999938 6.345e-06
|
|
6 109.47 0.000609949
|
|
---------------- Step 93000 ----- CPU = 254.0292 (sec) ----------------
|
|
TotEng = -3379.3244 KinEng = 631.9370 Temp = 291.7455
|
|
PotEng = -4011.2613 E_bond = 0.4975 E_angle = 2.6836
|
|
E_dihed = 0.1584 E_impro = 0.0000 E_vdwl = 777.1141
|
|
E_coul = 14676.1925 E_long = -19467.9074 Press = 49.0157
|
|
Volume = 11018.1031
|
|
SHAKE stats (type/ave/delta) on step 94000
|
|
2 1.08999 5.5191e-06
|
|
4 0.944993 0
|
|
5 0.999993 1.47202e-05
|
|
6 109.47 0.000929401
|
|
---------------- Step 94000 ----- CPU = 256.7886 (sec) ----------------
|
|
TotEng = -3403.6578 KinEng = 630.3359 Temp = 291.0064
|
|
PotEng = -4033.9937 E_bond = 0.3855 E_angle = 2.2140
|
|
E_dihed = 0.3971 E_impro = 0.0000 E_vdwl = 800.8735
|
|
E_coul = 14624.9552 E_long = -19462.8190 Press = 462.3543
|
|
Volume = 10894.9591
|
|
SHAKE stats (type/ave/delta) on step 95000
|
|
2 1.09012 3.19611e-06
|
|
4 0.945101 0
|
|
5 1.00011 1.02421e-05
|
|
6 109.47 0.00113467
|
|
---------------- Step 95000 ----- CPU = 259.6227 (sec) ----------------
|
|
TotEng = -3348.4030 KinEng = 664.9245 Temp = 306.9748
|
|
PotEng = -4013.3274 E_bond = 0.0674 E_angle = 4.3694
|
|
E_dihed = 1.4519 E_impro = 0.0000 E_vdwl = 726.5571
|
|
E_coul = 14722.6898 E_long = -19468.4631 Press = -806.1091
|
|
Volume = 11007.2728
|
|
SHAKE stats (type/ave/delta) on step 96000
|
|
2 1.09024 3.05038e-06
|
|
4 0.945205 0
|
|
5 1.00022 2.52883e-05
|
|
6 109.47 0.00127523
|
|
---------------- Step 96000 ----- CPU = 262.3580 (sec) ----------------
|
|
TotEng = -3401.9073 KinEng = 665.8107 Temp = 307.3840
|
|
PotEng = -4067.7181 E_bond = 1.7478 E_angle = 3.7719
|
|
E_dihed = 0.3966 E_impro = 0.0000 E_vdwl = 763.6555
|
|
E_coul = 14630.0683 E_long = -19467.3581 Press = -491.5693
|
|
Volume = 10807.0424
|
|
SHAKE stats (type/ave/delta) on step 97000
|
|
2 1.09017 3.50809e-06
|
|
4 0.945142 0
|
|
5 1.00015 1.4387e-05
|
|
6 109.47 0.00111234
|
|
---------------- Step 97000 ----- CPU = 265.1620 (sec) ----------------
|
|
TotEng = -3304.0103 KinEng = 666.0295 Temp = 307.4850
|
|
PotEng = -3970.0398 E_bond = 2.4255 E_angle = 1.7295
|
|
E_dihed = 0.6177 E_impro = 0.0000 E_vdwl = 833.7938
|
|
E_coul = 14661.7880 E_long = -19470.3944 Press = 1586.4706
|
|
Volume = 11030.2417
|
|
SHAKE stats (type/ave/delta) on step 98000
|
|
2 1.09001 7.8684e-07
|
|
4 0.945008 0
|
|
5 1.00001 5.51546e-06
|
|
6 109.47 0.000416966
|
|
---------------- Step 98000 ----- CPU = 268.0409 (sec) ----------------
|
|
TotEng = -3371.8505 KinEng = 636.6231 Temp = 293.9090
|
|
PotEng = -4008.4736 E_bond = 1.8752 E_angle = 3.0137
|
|
E_dihed = 1.1616 E_impro = 0.0000 E_vdwl = 766.6791
|
|
E_coul = 14686.1805 E_long = -19467.3835 Press = -238.4276
|
|
Volume = 10840.9286
|
|
SHAKE stats (type/ave/delta) on step 99000
|
|
2 1.0899 1.39563e-07
|
|
4 0.944911 0
|
|
5 0.999907 4.83072e-06
|
|
6 109.47 0.000362119
|
|
---------------- Step 99000 ----- CPU = 270.9480 (sec) ----------------
|
|
TotEng = -3343.6716 KinEng = 656.3760 Temp = 303.0283
|
|
PotEng = -4000.0476 E_bond = 0.6452 E_angle = 2.0171
|
|
E_dihed = 0.2254 E_impro = 0.0000 E_vdwl = 826.0163
|
|
E_coul = 14638.4362 E_long = -19467.3877 Press = 1672.5913
|
|
Volume = 10677.0189
|
|
SHAKE stats (type/ave/delta) on step 100000
|
|
2 1.0901 4.51445e-07
|
|
4 0.945084 0
|
|
5 1.00009 6.85729e-06
|
|
6 109.47 0.000528157
|
|
---------------- Step 100000 ----- CPU = 273.9112 (sec) ----------------
|
|
TotEng = -3389.7940 KinEng = 649.2736 Temp = 299.7493
|
|
PotEng = -4039.0676 E_bond = 0.3358 E_angle = 2.5070
|
|
E_dihed = 1.0060 E_impro = 0.0000 E_vdwl = 820.4854
|
|
E_coul = 14605.6379 E_long = -19469.0396 Press = 1156.8853
|
|
Volume = 10746.2693
|
|
SHAKE stats (type/ave/delta) on step 101000
|
|
2 1.09004 2.66179e-06
|
|
4 0.945033 0
|
|
5 1.00004 8.98932e-06
|
|
6 109.47 0.00077165
|
|
---------------- Step 101000 ----- CPU = 276.4784 (sec) ----------------
|
|
TotEng = -3307.1690 KinEng = 657.5809 Temp = 303.5845
|
|
PotEng = -3964.7499 E_bond = 1.1839 E_angle = 2.1545
|
|
E_dihed = 0.8210 E_impro = 0.0000 E_vdwl = 701.4179
|
|
E_coul = 14796.7632 E_long = -19467.0905 Press = -1373.2884
|
|
Volume = 11215.6005
|
|
SHAKE stats (type/ave/delta) on step 102000
|
|
2 1.0901 2.24427e-07
|
|
4 0.94509 0
|
|
5 1.0001 4.87668e-06
|
|
6 109.47 0.000379566
|
|
---------------- Step 102000 ----- CPU = 279.1084 (sec) ----------------
|
|
TotEng = -3333.3907 KinEng = 660.0838 Temp = 304.7401
|
|
PotEng = -3993.4745 E_bond = 0.3241 E_angle = 5.9752
|
|
E_dihed = 0.5344 E_impro = 0.0000 E_vdwl = 727.1736
|
|
E_coul = 14741.6286 E_long = -19469.1104 Press = -530.7284
|
|
Volume = 10840.1930
|
|
SHAKE stats (type/ave/delta) on step 103000
|
|
2 1.08993 3.01496e-07
|
|
4 0.94494 0
|
|
5 0.999938 5.49424e-06
|
|
6 109.47 0.000411057
|
|
---------------- Step 103000 ----- CPU = 281.7132 (sec) ----------------
|
|
TotEng = -3356.8274 KinEng = 626.5458 Temp = 289.2566
|
|
PotEng = -3983.3733 E_bond = 1.7912 E_angle = 2.8723
|
|
E_dihed = 2.2958 E_impro = 0.0000 E_vdwl = 775.2751
|
|
E_coul = 14699.9392 E_long = -19465.5469 Press = 132.6693
|
|
Volume = 11117.3934
|
|
SHAKE stats (type/ave/delta) on step 104000
|
|
2 1.09003 6.30151e-06
|
|
4 0.945022 0
|
|
5 1.00002 9.98684e-06
|
|
6 109.47 0.000780708
|
|
---------------- Step 104000 ----- CPU = 284.4019 (sec) ----------------
|
|
TotEng = -3354.4325 KinEng = 628.1715 Temp = 290.0072
|
|
PotEng = -3982.6041 E_bond = 0.9530 E_angle = 3.4061
|
|
E_dihed = 0.5069 E_impro = 0.0000 E_vdwl = 792.1426
|
|
E_coul = 14683.7641 E_long = -19463.3768 Press = 493.1815
|
|
Volume = 10896.9862
|
|
SHAKE stats (type/ave/delta) on step 105000
|
|
2 1.08992 3.73856e-06
|
|
4 0.94493 0
|
|
5 0.999931 1.35437e-05
|
|
6 109.47 0.000956383
|
|
---------------- Step 105000 ----- CPU = 287.0595 (sec) ----------------
|
|
TotEng = -3366.5876 KinEng = 638.3160 Temp = 294.6906
|
|
PotEng = -4004.9036 E_bond = 0.4535 E_angle = 5.0581
|
|
E_dihed = 0.2140 E_impro = 0.0000 E_vdwl = 766.3865
|
|
E_coul = 14690.4555 E_long = -19467.4712 Press = -193.3055
|
|
Volume = 10970.0532
|
|
SHAKE stats (type/ave/delta) on step 106000
|
|
2 1.09008 6.09771e-07
|
|
4 0.945074 0
|
|
5 1.00008 4.15294e-06
|
|
6 109.47 0.000405163
|
|
---------------- Step 106000 ----- CPU = 289.6403 (sec) ----------------
|
|
TotEng = -3388.1841 KinEng = 649.4525 Temp = 299.8319
|
|
PotEng = -4037.6366 E_bond = 0.2248 E_angle = 5.5524
|
|
E_dihed = 1.2484 E_impro = 0.0000 E_vdwl = 782.8512
|
|
E_coul = 14638.2079 E_long = -19465.7213 Press = 369.0404
|
|
Volume = 10766.8855
|
|
SHAKE stats (type/ave/delta) on step 107000
|
|
2 1.08992 1.8171e-06
|
|
4 0.944934 0
|
|
5 0.999927 7.06684e-06
|
|
6 109.47 0.000532539
|
|
---------------- Step 107000 ----- CPU = 292.1896 (sec) ----------------
|
|
TotEng = -3291.3677 KinEng = 684.6964 Temp = 316.1029
|
|
PotEng = -3976.0641 E_bond = 0.0434 E_angle = 4.5279
|
|
E_dihed = 2.2284 E_impro = 0.0000 E_vdwl = 744.8243
|
|
E_coul = 14738.2152 E_long = -19465.9033 Press = -237.4255
|
|
Volume = 10983.2832
|
|
SHAKE stats (type/ave/delta) on step 108000
|
|
2 1.09004 1.38032e-06
|
|
4 0.945035 0
|
|
5 1.00004 6.4748e-06
|
|
6 109.47 0.000556798
|
|
---------------- Step 108000 ----- CPU = 294.7867 (sec) ----------------
|
|
TotEng = -3365.4670 KinEng = 628.5006 Temp = 290.1591
|
|
PotEng = -3993.9677 E_bond = 0.5284 E_angle = 5.9165
|
|
E_dihed = 0.1461 E_impro = 0.0000 E_vdwl = 764.4066
|
|
E_coul = 14703.1377 E_long = -19468.1031 Press = -150.0971
|
|
Volume = 10916.6688
|
|
SHAKE stats (type/ave/delta) on step 109000
|
|
2 1.08988 9.6451e-08
|
|
4 0.944898 0
|
|
5 0.999892 3.73045e-06
|
|
6 109.47 0.000398668
|
|
---------------- Step 109000 ----- CPU = 297.3985 (sec) ----------------
|
|
TotEng = -3354.3392 KinEng = 655.4263 Temp = 302.5898
|
|
PotEng = -4009.7654 E_bond = 0.0876 E_angle = 4.2688
|
|
E_dihed = 0.3898 E_impro = 0.0000 E_vdwl = 777.5573
|
|
E_coul = 14675.3019 E_long = -19467.3708 Press = 196.6382
|
|
Volume = 10998.6147
|
|
SHAKE stats (type/ave/delta) on step 110000
|
|
2 1.09018 3.31737e-07
|
|
4 0.945157 0
|
|
5 1.00017 3.67248e-06
|
|
6 109.47 0.000393584
|
|
---------------- Step 110000 ----- CPU = 300.0546 (sec) ----------------
|
|
TotEng = -3418.6836 KinEng = 657.6137 Temp = 303.5997
|
|
PotEng = -4076.2972 E_bond = 1.7201 E_angle = 5.0168
|
|
E_dihed = 0.7118 E_impro = 0.0000 E_vdwl = 813.2257
|
|
E_coul = 14572.1523 E_long = -19469.1240 Press = -95.9629
|
|
Volume = 11068.7413
|
|
SHAKE stats (type/ave/delta) on step 111000
|
|
2 1.08998 5.09143e-06
|
|
4 0.944982 0
|
|
5 0.999982 6.61293e-06
|
|
6 109.47 0.000577279
|
|
---------------- Step 111000 ----- CPU = 302.8163 (sec) ----------------
|
|
TotEng = -3325.9022 KinEng = 665.4308 Temp = 307.2086
|
|
PotEng = -3991.3330 E_bond = 0.7036 E_angle = 3.0446
|
|
E_dihed = 0.9875 E_impro = 0.0000 E_vdwl = 740.8878
|
|
E_coul = 14732.1224 E_long = -19469.0789 Press = -153.8876
|
|
Volume = 10790.5909
|
|
SHAKE stats (type/ave/delta) on step 112000
|
|
2 1.09006 1.44276e-06
|
|
4 0.945051 0
|
|
5 1.00005 5.64751e-06
|
|
6 109.47 0.000463678
|
|
---------------- Step 112000 ----- CPU = 305.5404 (sec) ----------------
|
|
TotEng = -3343.8729 KinEng = 662.4407 Temp = 305.8281
|
|
PotEng = -4006.3135 E_bond = 1.5799 E_angle = 3.0919
|
|
E_dihed = 0.4830 E_impro = 0.0000 E_vdwl = 776.4849
|
|
E_coul = 14677.9009 E_long = -19465.8542 Press = 297.0395
|
|
Volume = 10967.4822
|
|
SHAKE stats (type/ave/delta) on step 113000
|
|
2 1.08985 2.19746e-06
|
|
4 0.944872 0
|
|
5 0.999866 7.2644e-06
|
|
6 109.47 0.000853318
|
|
---------------- Step 113000 ----- CPU = 308.1850 (sec) ----------------
|
|
TotEng = -3299.0627 KinEng = 694.6425 Temp = 320.6947
|
|
PotEng = -3993.7052 E_bond = 0.5487 E_angle = 3.0256
|
|
E_dihed = 0.4221 E_impro = 0.0000 E_vdwl = 791.6172
|
|
E_coul = 14675.3467 E_long = -19464.6655 Press = 395.5464
|
|
Volume = 11039.3696
|
|
SHAKE stats (type/ave/delta) on step 114000
|
|
2 1.09008 7.43311e-07
|
|
4 0.945073 0
|
|
5 1.00008 4.63448e-06
|
|
6 109.47 0.000422636
|
|
---------------- Step 114000 ----- CPU = 310.8870 (sec) ----------------
|
|
TotEng = -3241.8739 KinEng = 673.9468 Temp = 311.1402
|
|
PotEng = -3915.8207 E_bond = 0.0006 E_angle = 3.7187
|
|
E_dihed = 1.7179 E_impro = 0.0000 E_vdwl = 764.8937
|
|
E_coul = 14779.4517 E_long = -19465.6034 Press = 1023.8468
|
|
Volume = 10829.7139
|
|
SHAKE stats (type/ave/delta) on step 115000
|
|
2 1.08996 5.37905e-06
|
|
4 0.944969 1.11022e-16
|
|
5 0.999968 9.28819e-06
|
|
6 109.47 0.000757581
|
|
---------------- Step 115000 ----- CPU = 313.6397 (sec) ----------------
|
|
TotEng = -3289.5429 KinEng = 655.3932 Temp = 302.5745
|
|
PotEng = -3944.9361 E_bond = 0.0274 E_angle = 2.9130
|
|
E_dihed = 0.4341 E_impro = 0.0000 E_vdwl = 815.1585
|
|
E_coul = 14704.3922 E_long = -19467.8612 Press = 1597.2738
|
|
Volume = 10927.0722
|
|
SHAKE stats (type/ave/delta) on step 116000
|
|
2 1.09001 3.42551e-07
|
|
4 0.945005 0
|
|
5 1.00001 5.01286e-06
|
|
6 109.47 0.000423705
|
|
---------------- Step 116000 ----- CPU = 316.4416 (sec) ----------------
|
|
TotEng = -3356.8057 KinEng = 631.8870 Temp = 291.7225
|
|
PotEng = -3988.6927 E_bond = 0.5497 E_angle = 3.6405
|
|
E_dihed = 0.0762 E_impro = 0.0000 E_vdwl = 734.2371
|
|
E_coul = 14737.4687 E_long = -19464.6649 Press = -89.8776
|
|
Volume = 10741.9989
|
|
SHAKE stats (type/ave/delta) on step 117000
|
|
2 1.09001 1.71393e-07
|
|
4 0.94501 0
|
|
5 1.00001 4.50769e-06
|
|
6 109.47 0.000415554
|
|
---------------- Step 117000 ----- CPU = 319.2157 (sec) ----------------
|
|
TotEng = -3296.2167 KinEng = 660.3376 Temp = 304.8572
|
|
PotEng = -3956.5543 E_bond = 0.1197 E_angle = 2.6918
|
|
E_dihed = 4.1364 E_impro = 0.0000 E_vdwl = 735.1451
|
|
E_coul = 14767.9025 E_long = -19466.5497 Press = -79.0131
|
|
Volume = 10826.7761
|
|
SHAKE stats (type/ave/delta) on step 118000
|
|
2 1.08992 8.63866e-07
|
|
4 0.944927 0
|
|
5 0.999923 4.72607e-06
|
|
6 109.47 0.000490442
|
|
---------------- Step 118000 ----- CPU = 321.9721 (sec) ----------------
|
|
TotEng = -3362.9174 KinEng = 656.0859 Temp = 302.8943
|
|
PotEng = -4019.0033 E_bond = 0.1373 E_angle = 3.5308
|
|
E_dihed = 0.7808 E_impro = 0.0000 E_vdwl = 770.8368
|
|
E_coul = 14673.1291 E_long = -19467.4181 Press = -86.0888
|
|
Volume = 10916.8307
|
|
SHAKE stats (type/ave/delta) on step 119000
|
|
2 1.0901 8.07656e-07
|
|
4 0.945089 0
|
|
5 1.00009 6.69302e-06
|
|
6 109.47 0.000503963
|
|
---------------- Step 119000 ----- CPU = 324.6926 (sec) ----------------
|
|
TotEng = -3370.1742 KinEng = 658.5837 Temp = 304.0475
|
|
PotEng = -4028.7580 E_bond = 0.1832 E_angle = 5.3503
|
|
E_dihed = 0.4692 E_impro = 0.0000 E_vdwl = 791.7644
|
|
E_coul = 14641.4963 E_long = -19468.0213 Press = 621.2812
|
|
Volume = 10659.8619
|
|
SHAKE stats (type/ave/delta) on step 120000
|
|
2 1.09007 6.34247e-07
|
|
4 0.94506 0
|
|
5 1.00006 4.38968e-06
|
|
6 109.47 0.00049337
|
|
---------------- Step 120000 ----- CPU = 327.4115 (sec) ----------------
|
|
TotEng = -3317.3173 KinEng = 667.2592 Temp = 308.0527
|
|
PotEng = -3984.5765 E_bond = 0.6076 E_angle = 3.2271
|
|
E_dihed = 0.9316 E_impro = 0.0000 E_vdwl = 770.6874
|
|
E_coul = 14706.1217 E_long = -19466.1519 Press = 225.6103
|
|
Volume = 10915.8918
|
|
SHAKE stats (type/ave/delta) on step 121000
|
|
2 1.08995 2.09453e-06
|
|
4 0.944958 0
|
|
5 0.999956 7.96788e-06
|
|
6 109.47 0.000601453
|
|
---------------- Step 121000 ----- CPU = 330.0733 (sec) ----------------
|
|
TotEng = -3309.0050 KinEng = 648.0082 Temp = 299.1651
|
|
PotEng = -3957.0133 E_bond = 0.5113 E_angle = 3.4044
|
|
E_dihed = 0.3352 E_impro = 0.0000 E_vdwl = 740.0671
|
|
E_coul = 14764.2543 E_long = -19465.5856 Press = -157.2629
|
|
Volume = 11117.1087
|
|
SHAKE stats (type/ave/delta) on step 122000
|
|
2 1.09008 6.21531e-07
|
|
4 0.945071 0
|
|
5 1.00008 4.83276e-06
|
|
6 109.47 0.000555353
|
|
---------------- Step 122000 ----- CPU = 332.8122 (sec) ----------------
|
|
TotEng = -3301.6194 KinEng = 656.0675 Temp = 302.8858
|
|
PotEng = -3957.6869 E_bond = 1.1585 E_angle = 3.3908
|
|
E_dihed = 0.1060 E_impro = 0.0000 E_vdwl = 753.8634
|
|
E_coul = 14749.7620 E_long = -19465.9676 Press = -53.2272
|
|
Volume = 10955.6159
|
|
SHAKE stats (type/ave/delta) on step 123000
|
|
2 1.09001 3.87328e-06
|
|
4 0.945006 0
|
|
5 1.00001 7.7079e-06
|
|
6 109.47 0.00077967
|
|
---------------- Step 123000 ----- CPU = 335.6202 (sec) ----------------
|
|
TotEng = -3357.7804 KinEng = 651.8523 Temp = 300.9398
|
|
PotEng = -4009.6327 E_bond = 0.0011 E_angle = 4.7208
|
|
E_dihed = 0.5692 E_impro = 0.0000 E_vdwl = 797.1154
|
|
E_coul = 14654.0106 E_long = -19466.0499 Press = 570.0381
|
|
Volume = 10931.3191
|
|
SHAKE stats (type/ave/delta) on step 124000
|
|
2 1.08991 2.32725e-06
|
|
4 0.944921 0
|
|
5 0.99992 1.04721e-05
|
|
6 109.47 0.000947762
|
|
---------------- Step 124000 ----- CPU = 338.2954 (sec) ----------------
|
|
TotEng = -3421.3920 KinEng = 631.4891 Temp = 291.5388
|
|
PotEng = -4052.8810 E_bond = 0.3580 E_angle = 6.2627
|
|
E_dihed = 0.5000 E_impro = 0.0000 E_vdwl = 800.3886
|
|
E_coul = 14608.5718 E_long = -19468.9622 Press = 433.0036
|
|
Volume = 10746.8755
|
|
SHAKE stats (type/ave/delta) on step 125000
|
|
2 1.08993 4.97715e-06
|
|
4 0.944937 0
|
|
5 0.999935 1.22967e-05
|
|
6 109.47 0.00121269
|
|
---------------- Step 125000 ----- CPU = 340.9956 (sec) ----------------
|
|
TotEng = -3394.0879 KinEng = 627.0591 Temp = 289.4936
|
|
PotEng = -4021.1470 E_bond = 0.7200 E_angle = 4.9893
|
|
E_dihed = 0.6825 E_impro = 0.0000 E_vdwl = 779.6225
|
|
E_coul = 14661.3533 E_long = -19468.5147 Press = 265.0139
|
|
Volume = 10892.1352
|
|
SHAKE stats (type/ave/delta) on step 126000
|
|
2 1.08994 3.76213e-07
|
|
4 0.944949 0
|
|
5 0.999947 4.32588e-06
|
|
6 109.47 0.000361708
|
|
---------------- Step 126000 ----- CPU = 343.6330 (sec) ----------------
|
|
TotEng = -3317.6696 KinEng = 642.6830 Temp = 296.7066
|
|
PotEng = -3960.3526 E_bond = 0.0256 E_angle = 7.0477
|
|
E_dihed = 0.4887 E_impro = 0.0000 E_vdwl = 712.0954
|
|
E_coul = 14787.7248 E_long = -19467.7347 Press = -864.6200
|
|
Volume = 11036.8488
|
|
SHAKE stats (type/ave/delta) on step 127000
|
|
2 1.08994 3.49472e-06
|
|
4 0.944948 0
|
|
5 0.999946 5.96578e-06
|
|
6 109.47 0.000564727
|
|
---------------- Step 127000 ----- CPU = 346.2783 (sec) ----------------
|
|
TotEng = -3322.1903 KinEng = 664.8342 Temp = 306.9332
|
|
PotEng = -3987.0246 E_bond = 0.4682 E_angle = 3.4996
|
|
E_dihed = 0.2360 E_impro = 0.0000 E_vdwl = 799.1491
|
|
E_coul = 14677.9798 E_long = -19468.3574 Press = 787.6001
|
|
Volume = 10908.8519
|
|
SHAKE stats (type/ave/delta) on step 128000
|
|
2 1.09006 1.81595e-06
|
|
4 0.945049 0
|
|
5 1.00005 7.46242e-06
|
|
6 109.47 0.000538402
|
|
---------------- Step 128000 ----- CPU = 348.9922 (sec) ----------------
|
|
TotEng = -3284.9604 KinEng = 632.7461 Temp = 292.1191
|
|
PotEng = -3917.7065 E_bond = 0.3688 E_angle = 5.9880
|
|
E_dihed = 1.2646 E_impro = 0.0000 E_vdwl = 738.5715
|
|
E_coul = 14804.3190 E_long = -19468.2185 Press = -266.1534
|
|
Volume = 11268.4275
|
|
SHAKE stats (type/ave/delta) on step 129000
|
|
2 1.09002 4.24566e-06
|
|
4 0.945014 0
|
|
5 1.00002 1.04116e-05
|
|
6 109.47 0.00104747
|
|
---------------- Step 129000 ----- CPU = 351.7323 (sec) ----------------
|
|
TotEng = -3372.0230 KinEng = 637.1018 Temp = 294.1300
|
|
PotEng = -4009.1248 E_bond = 0.6482 E_angle = 2.7364
|
|
E_dihed = 0.5902 E_impro = 0.0000 E_vdwl = 805.0290
|
|
E_coul = 14652.2779 E_long = -19470.4065 Press = 872.5875
|
|
Volume = 10881.3160
|
|
SHAKE stats (type/ave/delta) on step 130000
|
|
2 1.09008 1.85892e-06
|
|
4 0.945071 0
|
|
5 1.00008 8.46826e-06
|
|
6 109.47 0.000903545
|
|
---------------- Step 130000 ----- CPU = 354.3943 (sec) ----------------
|
|
TotEng = -3393.1773 KinEng = 628.3757 Temp = 290.1014
|
|
PotEng = -4021.5529 E_bond = 0.2165 E_angle = 5.8155
|
|
E_dihed = 0.6162 E_impro = 0.0000 E_vdwl = 789.0642
|
|
E_coul = 14650.7043 E_long = -19467.9696 Press = 169.6118
|
|
Volume = 10919.9395
|
|
SHAKE stats (type/ave/delta) on step 131000
|
|
2 1.08995 1.84144e-07
|
|
4 0.94496 0
|
|
5 0.999959 3.69547e-06
|
|
6 109.47 0.000381394
|
|
---------------- Step 131000 ----- CPU = 357.0615 (sec) ----------------
|
|
TotEng = -3383.6117 KinEng = 643.6916 Temp = 297.1723
|
|
PotEng = -4027.3033 E_bond = 0.3196 E_angle = 4.5483
|
|
E_dihed = 1.2246 E_impro = 0.0000 E_vdwl = 781.9624
|
|
E_coul = 14650.8257 E_long = -19466.1838 Press = -76.5693
|
|
Volume = 11005.5193
|
|
SHAKE stats (type/ave/delta) on step 132000
|
|
2 1.08993 1.96042e-06
|
|
4 0.944935 0
|
|
5 0.999934 1.20308e-05
|
|
6 109.47 0.000840687
|
|
---------------- Step 132000 ----- CPU = 359.7502 (sec) ----------------
|
|
TotEng = -3344.1802 KinEng = 648.6811 Temp = 299.4758
|
|
PotEng = -3992.8613 E_bond = 0.4064 E_angle = 3.7298
|
|
E_dihed = 0.2111 E_impro = 0.0000 E_vdwl = 775.7385
|
|
E_coul = 14693.3249 E_long = -19466.2720 Press = 117.3356
|
|
Volume = 11122.9611
|
|
SHAKE stats (type/ave/delta) on step 133000
|
|
2 1.08996 3.0607e-06
|
|
4 0.944965 0
|
|
5 0.999964 9.07967e-06
|
|
6 109.47 0.000739855
|
|
---------------- Step 133000 ----- CPU = 362.4128 (sec) ----------------
|
|
TotEng = -3392.7811 KinEng = 626.5670 Temp = 289.2664
|
|
PotEng = -4019.3481 E_bond = 0.2269 E_angle = 3.7344
|
|
E_dihed = 1.3041 E_impro = 0.0000 E_vdwl = 737.1463
|
|
E_coul = 14706.5228 E_long = -19468.2826 Press = -886.5306
|
|
Volume = 10913.4143
|
|
SHAKE stats (type/ave/delta) on step 134000
|
|
2 1.08991 1.08074e-06
|
|
4 0.944922 0
|
|
5 0.999918 5.76762e-06
|
|
6 109.47 0.00055975
|
|
---------------- Step 134000 ----- CPU = 365.1652 (sec) ----------------
|
|
TotEng = -3341.2928 KinEng = 677.9594 Temp = 312.9927
|
|
PotEng = -4019.2522 E_bond = 0.1843 E_angle = 4.1314
|
|
E_dihed = 0.8976 E_impro = 0.0000 E_vdwl = 836.5513
|
|
E_coul = 14605.3353 E_long = -19466.3521 Press = 1309.6646
|
|
Volume = 10965.9776
|
|
SHAKE stats (type/ave/delta) on step 135000
|
|
2 1.09 9.79873e-07
|
|
4 0.945004 1.11022e-15
|
|
5 1 6.67806e-06
|
|
6 109.47 0.000538829
|
|
---------------- Step 135000 ----- CPU = 367.9059 (sec) ----------------
|
|
TotEng = -3349.7465 KinEng = 612.8783 Temp = 282.9468
|
|
PotEng = -3962.6248 E_bond = 0.3907 E_angle = 2.7805
|
|
E_dihed = 0.1471 E_impro = 0.0000 E_vdwl = 787.4579
|
|
E_coul = 14715.1174 E_long = -19468.5184 Press = 754.5679
|
|
Volume = 10861.6036
|
|
SHAKE stats (type/ave/delta) on step 136000
|
|
2 1.09002 7.66712e-07
|
|
4 0.945021 0
|
|
5 1.00002 4.67199e-06
|
|
6 109.47 0.000428222
|
|
---------------- Step 136000 ----- CPU = 370.5525 (sec) ----------------
|
|
TotEng = -3372.8921 KinEng = 643.0789 Temp = 296.8894
|
|
PotEng = -4015.9710 E_bond = 0.4618 E_angle = 5.7084
|
|
E_dihed = 0.1361 E_impro = 0.0000 E_vdwl = 785.4987
|
|
E_coul = 14659.1966 E_long = -19466.9727 Press = -6.1473
|
|
Volume = 11127.4014
|
|
SHAKE stats (type/ave/delta) on step 137000
|
|
2 1.09008 1.21269e-06
|
|
4 0.94507 0
|
|
5 1.00007 7.16294e-06
|
|
6 109.47 0.000653261
|
|
---------------- Step 137000 ----- CPU = 373.2244 (sec) ----------------
|
|
TotEng = -3358.6774 KinEng = 634.7807 Temp = 293.0584
|
|
PotEng = -3993.4580 E_bond = 0.4677 E_angle = 4.7103
|
|
E_dihed = 0.7811 E_impro = 0.0000 E_vdwl = 755.5333
|
|
E_coul = 14713.2431 E_long = -19468.1936 Press = -789.9444
|
|
Volume = 11164.6411
|
|
SHAKE stats (type/ave/delta) on step 138000
|
|
2 1.0901 8.79822e-07
|
|
4 0.945082 0
|
|
5 1.00009 6.08389e-06
|
|
6 109.47 0.000512809
|
|
---------------- Step 138000 ----- CPU = 375.9034 (sec) ----------------
|
|
TotEng = -3372.2599 KinEng = 664.3140 Temp = 306.6930
|
|
PotEng = -4036.5740 E_bond = 0.0520 E_angle = 4.6445
|
|
E_dihed = 0.5576 E_impro = 0.0000 E_vdwl = 795.5929
|
|
E_coul = 14629.8305 E_long = -19467.2515 Press = 55.0593
|
|
Volume = 11127.7613
|
|
SHAKE stats (type/ave/delta) on step 139000
|
|
2 1.08996 8.50041e-07
|
|
4 0.944963 0
|
|
5 0.999961 3.87236e-06
|
|
6 109.47 0.000411364
|
|
---------------- Step 139000 ----- CPU = 378.5519 (sec) ----------------
|
|
TotEng = -3343.4409 KinEng = 662.1791 Temp = 305.7074
|
|
PotEng = -4005.6199 E_bond = 0.3752 E_angle = 4.0296
|
|
E_dihed = 0.1420 E_impro = 0.0000 E_vdwl = 759.3660
|
|
E_coul = 14698.1497 E_long = -19467.6825 Press = -411.9999
|
|
Volume = 11115.1343
|
|
SHAKE stats (type/ave/delta) on step 140000
|
|
2 1.09001 1.40698e-06
|
|
4 0.945009 0
|
|
5 1.00001 5.9067e-06
|
|
6 109.47 0.000541115
|
|
---------------- Step 140000 ----- CPU = 381.3261 (sec) ----------------
|
|
TotEng = -3339.2517 KinEng = 645.1978 Temp = 297.8676
|
|
PotEng = -3984.4494 E_bond = 0.6827 E_angle = 4.1743
|
|
E_dihed = 0.4564 E_impro = 0.0000 E_vdwl = 808.8761
|
|
E_coul = 14663.6218 E_long = -19462.2609 Press = 710.9484
|
|
Volume = 11043.4803
|
|
SHAKE stats (type/ave/delta) on step 141000
|
|
2 1.08997 9.20828e-07
|
|
4 0.944971 0
|
|
5 0.99997 4.91576e-06
|
|
6 109.47 0.000422008
|
|
---------------- Step 141000 ----- CPU = 384.0384 (sec) ----------------
|
|
TotEng = -3316.9844 KinEng = 637.6272 Temp = 294.3725
|
|
PotEng = -3954.6115 E_bond = 0.2668 E_angle = 3.7342
|
|
E_dihed = 1.4423 E_impro = 0.0000 E_vdwl = 698.9844
|
|
E_coul = 14807.4848 E_long = -19466.5240 Press = -1170.8668
|
|
Volume = 11048.4904
|
|
SHAKE stats (type/ave/delta) on step 142000
|
|
2 1.09 6.71265e-07
|
|
4 0.944998 0
|
|
5 0.999998 4.32618e-06
|
|
6 109.47 0.000373274
|
|
---------------- Step 142000 ----- CPU = 386.6953 (sec) ----------------
|
|
TotEng = -3354.4286 KinEng = 652.1910 Temp = 301.0962
|
|
PotEng = -4006.6196 E_bond = 0.3200 E_angle = 5.1831
|
|
E_dihed = 0.8423 E_impro = 0.0000 E_vdwl = 755.7026
|
|
E_coul = 14700.7673 E_long = -19469.4349 Press = 18.1784
|
|
Volume = 10711.3198
|
|
SHAKE stats (type/ave/delta) on step 143000
|
|
2 1.08999 1.07309e-06
|
|
4 0.94499 0
|
|
5 0.99999 5.2979e-06
|
|
6 109.47 0.000450954
|
|
---------------- Step 143000 ----- CPU = 389.3679 (sec) ----------------
|
|
TotEng = -3262.5889 KinEng = 670.0293 Temp = 309.3316
|
|
PotEng = -3932.6181 E_bond = 0.5472 E_angle = 3.8074
|
|
E_dihed = 0.3035 E_impro = 0.0000 E_vdwl = 720.3449
|
|
E_coul = 14803.9532 E_long = -19461.5743 Press = -453.8097
|
|
Volume = 11044.1738
|
|
SHAKE stats (type/ave/delta) on step 144000
|
|
2 1.08996 1.88047e-06
|
|
4 0.944962 0
|
|
5 0.999961 3.80971e-06
|
|
6 109.47 0.000433559
|
|
---------------- Step 144000 ----- CPU = 391.9484 (sec) ----------------
|
|
TotEng = -3394.2979 KinEng = 638.8030 Temp = 294.9154
|
|
PotEng = -4033.1009 E_bond = 0.0011 E_angle = 4.8868
|
|
E_dihed = 0.6515 E_impro = 0.0000 E_vdwl = 825.1568
|
|
E_coul = 14605.4804 E_long = -19469.2774 Press = 758.5328
|
|
Volume = 11056.9124
|
|
SHAKE stats (type/ave/delta) on step 145000
|
|
2 1.08992 1.01604e-06
|
|
4 0.944929 0
|
|
5 0.999927 8.23651e-06
|
|
6 109.47 0.000496128
|
|
---------------- Step 145000 ----- CPU = 394.5535 (sec) ----------------
|
|
TotEng = -3349.2951 KinEng = 659.4889 Temp = 304.4654
|
|
PotEng = -4008.7840 E_bond = 0.4618 E_angle = 6.3985
|
|
E_dihed = 0.4459 E_impro = 0.0000 E_vdwl = 752.2785
|
|
E_coul = 14696.2609 E_long = -19464.6295 Press = -384.3586
|
|
Volume = 11029.9272
|
|
SHAKE stats (type/ave/delta) on step 146000
|
|
2 1.09003 1.62727e-06
|
|
4 0.945022 0
|
|
5 1.00002 1.02979e-05
|
|
6 109.47 0.0010659
|
|
---------------- Step 146000 ----- CPU = 397.2260 (sec) ----------------
|
|
TotEng = -3330.8977 KinEng = 675.0511 Temp = 311.6500
|
|
PotEng = -4005.9488 E_bond = 0.0016 E_angle = 3.1603
|
|
E_dihed = 0.0792 E_impro = 0.0000 E_vdwl = 792.9179
|
|
E_coul = 14665.4187 E_long = -19467.5264 Press = 814.1827
|
|
Volume = 10789.0478
|
|
SHAKE stats (type/ave/delta) on step 147000
|
|
2 1.09007 5.97226e-07
|
|
4 0.945061 0
|
|
5 1.00007 5.44772e-06
|
|
6 109.47 0.00048524
|
|
---------------- Step 147000 ----- CPU = 400.0362 (sec) ----------------
|
|
TotEng = -3400.4516 KinEng = 633.9127 Temp = 292.6577
|
|
PotEng = -4034.3643 E_bond = 0.1293 E_angle = 3.8242
|
|
E_dihed = 0.2593 E_impro = 0.0000 E_vdwl = 777.5712
|
|
E_coul = 14651.7848 E_long = -19467.9331 Press = 39.4876
|
|
Volume = 10853.0261
|
|
SHAKE stats (type/ave/delta) on step 148000
|
|
2 1.08998 1.24115e-06
|
|
4 0.944979 0
|
|
5 0.999979 7.31678e-06
|
|
6 109.47 0.000618159
|
|
---------------- Step 148000 ----- CPU = 402.6717 (sec) ----------------
|
|
TotEng = -3351.8389 KinEng = 638.8544 Temp = 294.9391
|
|
PotEng = -3990.6933 E_bond = 0.3459 E_angle = 2.6360
|
|
E_dihed = 0.1900 E_impro = 0.0000 E_vdwl = 801.0882
|
|
E_coul = 14672.6685 E_long = -19467.6219 Press = 818.4220
|
|
Volume = 10848.4612
|
|
SHAKE stats (type/ave/delta) on step 149000
|
|
2 1.09002 2.06912e-06
|
|
4 0.945016 0
|
|
5 1.00002 6.96177e-06
|
|
6 109.47 0.000648038
|
|
---------------- Step 149000 ----- CPU = 405.3109 (sec) ----------------
|
|
TotEng = -3284.3625 KinEng = 655.8788 Temp = 302.7987
|
|
PotEng = -3940.2413 E_bond = 0.7887 E_angle = 3.0462
|
|
E_dihed = 0.8382 E_impro = 0.0000 E_vdwl = 757.7753
|
|
E_coul = 14765.1834 E_long = -19467.8731 Press = 381.8246
|
|
Volume = 10920.3573
|
|
SHAKE stats (type/ave/delta) on step 150000
|
|
2 1.08991 5.79569e-07
|
|
4 0.944923 0
|
|
5 0.999919 3.69051e-06
|
|
6 109.47 0.00037559
|
|
---------------- Step 150000 ----- CPU = 407.9340 (sec) ----------------
|
|
TotEng = -3383.8401 KinEng = 605.2900 Temp = 279.4435
|
|
PotEng = -3989.1301 E_bond = 0.3301 E_angle = 4.7596
|
|
E_dihed = 1.5049 E_impro = 0.0000 E_vdwl = 787.1663
|
|
E_coul = 14679.3194 E_long = -19462.2103 Press = 342.6851
|
|
Volume = 11006.7192
|
|
SHAKE stats (type/ave/delta) on step 151000
|
|
2 1.09008 1.24457e-06
|
|
4 0.945067 0
|
|
5 1.00007 9.64418e-06
|
|
6 109.47 0.000680386
|
|
---------------- Step 151000 ----- CPU = 410.5489 (sec) ----------------
|
|
TotEng = -3347.2214 KinEng = 621.9024 Temp = 287.1129
|
|
PotEng = -3969.1239 E_bond = 0.0257 E_angle = 5.5078
|
|
E_dihed = 0.0323 E_impro = 0.0000 E_vdwl = 795.3123
|
|
E_coul = 14696.2279 E_long = -19466.2299 Press = 748.8950
|
|
Volume = 10980.6894
|
|
SHAKE stats (type/ave/delta) on step 152000
|
|
2 1.0901 1.05048e-05
|
|
4 0.945084 0
|
|
5 1.0001 2.10799e-05
|
|
6 109.47 0.00134894
|
|
---------------- Step 152000 ----- CPU = 413.1481 (sec) ----------------
|
|
TotEng = -3331.6633 KinEng = 633.3104 Temp = 292.3796
|
|
PotEng = -3964.9738 E_bond = 0.6627 E_angle = 2.8360
|
|
E_dihed = 0.5619 E_impro = 0.0000 E_vdwl = 783.1411
|
|
E_coul = 14714.7547 E_long = -19466.9301 Press = 408.7655
|
|
Volume = 11080.5285
|
|
SHAKE stats (type/ave/delta) on step 153000
|
|
2 1.09007 1.1142e-06
|
|
4 0.945057 0
|
|
5 1.00006 7.82388e-06
|
|
6 109.47 0.000591738
|
|
---------------- Step 153000 ----- CPU = 415.8201 (sec) ----------------
|
|
TotEng = -3324.9614 KinEng = 635.3640 Temp = 293.3277
|
|
PotEng = -3960.3255 E_bond = 0.0646 E_angle = 4.5448
|
|
E_dihed = 0.1132 E_impro = 0.0000 E_vdwl = 749.8125
|
|
E_coul = 14750.0399 E_long = -19464.9004 Press = -277.9092
|
|
Volume = 11165.3264
|
|
SHAKE stats (type/ave/delta) on step 154000
|
|
2 1.08989 2.18074e-06
|
|
4 0.944903 0
|
|
5 0.999899 7.52339e-06
|
|
6 109.47 0.000750695
|
|
---------------- Step 154000 ----- CPU = 418.4196 (sec) ----------------
|
|
TotEng = -3398.7814 KinEng = 614.7416 Temp = 283.8070
|
|
PotEng = -4013.5230 E_bond = 0.5768 E_angle = 1.7789
|
|
E_dihed = 0.8205 E_impro = 0.0000 E_vdwl = 823.0194
|
|
E_coul = 14627.5243 E_long = -19467.2428 Press = 1062.5784
|
|
Volume = 10804.4388
|
|
SHAKE stats (type/ave/delta) on step 155000
|
|
2 1.09006 4.24218e-06
|
|
4 0.945049 0
|
|
5 1.00005 1.17547e-05
|
|
6 109.47 0.00155381
|
|
---------------- Step 155000 ----- CPU = 421.0745 (sec) ----------------
|
|
TotEng = -3333.2752 KinEng = 629.4450 Temp = 290.5951
|
|
PotEng = -3962.7202 E_bond = 0.9678 E_angle = 6.5539
|
|
E_dihed = 0.0933 E_impro = 0.0000 E_vdwl = 800.8601
|
|
E_coul = 14694.4592 E_long = -19465.6546 Press = 941.4387
|
|
Volume = 11106.1334
|
|
SHAKE stats (type/ave/delta) on step 156000
|
|
2 1.09001 7.69808e-07
|
|
4 0.945006 0
|
|
5 1.00001 7.30657e-06
|
|
6 109.47 0.000567761
|
|
---------------- Step 156000 ----- CPU = 423.7192 (sec) ----------------
|
|
TotEng = -3315.7806 KinEng = 639.5218 Temp = 295.2472
|
|
PotEng = -3955.3024 E_bond = 1.1646 E_angle = 2.2351
|
|
E_dihed = 0.2297 E_impro = 0.0000 E_vdwl = 730.0661
|
|
E_coul = 14777.4718 E_long = -19466.4697 Press = -507.9674
|
|
Volume = 10922.2932
|
|
SHAKE stats (type/ave/delta) on step 157000
|
|
2 1.08991 9.14549e-07
|
|
4 0.944922 0
|
|
5 0.999919 8.66146e-06
|
|
6 109.47 0.00068768
|
|
---------------- Step 157000 ----- CPU = 426.3379 (sec) ----------------
|
|
TotEng = -3377.8995 KinEng = 636.9329 Temp = 294.0520
|
|
PotEng = -4014.8324 E_bond = 0.7331 E_angle = 3.5199
|
|
E_dihed = 0.3414 E_impro = 0.0000 E_vdwl = 819.9510
|
|
E_coul = 14628.1289 E_long = -19467.5068 Press = 1000.3256
|
|
Volume = 11066.3129
|
|
SHAKE stats (type/ave/delta) on step 158000
|
|
2 1.09005 9.17854e-07
|
|
4 0.945043 0
|
|
5 1.00005 6.11804e-06
|
|
6 109.47 0.000500877
|
|
---------------- Step 158000 ----- CPU = 428.9547 (sec) ----------------
|
|
TotEng = -3344.4440 KinEng = 636.0057 Temp = 293.6239
|
|
PotEng = -3980.4497 E_bond = 0.0303 E_angle = 4.6599
|
|
E_dihed = 0.5569 E_impro = 0.0000 E_vdwl = 793.4546
|
|
E_coul = 14690.9089 E_long = -19470.0603 Press = 751.4277
|
|
Volume = 10973.7789
|
|
SHAKE stats (type/ave/delta) on step 159000
|
|
2 1.08987 6.97527e-07
|
|
4 0.944884 0
|
|
5 0.99988 7.03581e-06
|
|
6 109.47 0.000545737
|
|
---------------- Step 159000 ----- CPU = 431.5264 (sec) ----------------
|
|
TotEng = -3277.5717 KinEng = 649.7750 Temp = 299.9808
|
|
PotEng = -3927.3467 E_bond = 0.4770 E_angle = 3.5075
|
|
E_dihed = 0.2010 E_impro = 0.0000 E_vdwl = 703.7501
|
|
E_coul = 14831.1662 E_long = -19466.4485 Press = -684.9851
|
|
Volume = 11110.9804
|
|
SHAKE stats (type/ave/delta) on step 160000
|
|
2 1.08989 3.35715e-06
|
|
4 0.944901 0
|
|
5 0.999896 1.96688e-05
|
|
6 109.47 0.00101077
|
|
---------------- Step 160000 ----- CPU = 434.3612 (sec) ----------------
|
|
TotEng = -3352.5814 KinEng = 672.9155 Temp = 310.6640
|
|
PotEng = -4025.4969 E_bond = 0.6118 E_angle = 2.4114
|
|
E_dihed = 1.0319 E_impro = 0.0000 E_vdwl = 778.2143
|
|
E_coul = 14660.8600 E_long = -19468.6264 Press = 112.5546
|
|
Volume = 10936.7599
|
|
SHAKE stats (type/ave/delta) on step 161000
|
|
2 1.08991 8.59166e-07
|
|
4 0.944922 0
|
|
5 0.999919 5.53085e-06
|
|
6 109.47 0.00044043
|
|
---------------- Step 161000 ----- CPU = 436.9500 (sec) ----------------
|
|
TotEng = -3334.5253 KinEng = 638.0220 Temp = 294.5548
|
|
PotEng = -3972.5474 E_bond = 0.6785 E_angle = 2.0565
|
|
E_dihed = 0.3054 E_impro = 0.0000 E_vdwl = 718.4459
|
|
E_coul = 14774.2575 E_long = -19468.2912 Press = -744.1864
|
|
Volume = 10970.8341
|
|
SHAKE stats (type/ave/delta) on step 162000
|
|
2 1.08991 1.16442e-06
|
|
4 0.944921 0
|
|
5 0.999918 7.05557e-06
|
|
6 109.47 0.000610141
|
|
---------------- Step 162000 ----- CPU = 439.5090 (sec) ----------------
|
|
TotEng = -3394.9141 KinEng = 649.2346 Temp = 299.7313
|
|
PotEng = -4044.1488 E_bond = 0.5699 E_angle = 3.6824
|
|
E_dihed = 0.5932 E_impro = 0.0000 E_vdwl = 835.6613
|
|
E_coul = 14582.6431 E_long = -19467.2986 Press = 1193.9232
|
|
Volume = 10713.4502
|
|
SHAKE stats (type/ave/delta) on step 163000
|
|
2 1.0901 3.2733e-06
|
|
4 0.945087 0
|
|
5 1.00009 7.99668e-06
|
|
6 109.47 0.000782618
|
|
---------------- Step 163000 ----- CPU = 442.0996 (sec) ----------------
|
|
TotEng = -3366.4453 KinEng = 658.6842 Temp = 304.0939
|
|
PotEng = -4025.1295 E_bond = 1.7434 E_angle = 3.3284
|
|
E_dihed = 1.0634 E_impro = 0.0000 E_vdwl = 740.0737
|
|
E_coul = 14696.0041 E_long = -19467.3424 Press = -358.2293
|
|
Volume = 10834.6854
|
|
SHAKE stats (type/ave/delta) on step 164000
|
|
2 1.09009 1.28295e-06
|
|
4 0.945082 0
|
|
5 1.00009 8.31422e-06
|
|
6 109.47 0.000703444
|
|
---------------- Step 164000 ----- CPU = 444.7043 (sec) ----------------
|
|
TotEng = -3343.8594 KinEng = 643.6519 Temp = 297.1539
|
|
PotEng = -3987.5112 E_bond = 1.6216 E_angle = 5.5031
|
|
E_dihed = 1.0227 E_impro = 0.0000 E_vdwl = 685.5941
|
|
E_coul = 14785.6050 E_long = -19466.8578 Press = -1979.0551
|
|
Volume = 11148.5500
|
|
SHAKE stats (type/ave/delta) on step 165000
|
|
2 1.08996 2.71435e-07
|
|
4 0.944965 0
|
|
5 0.999963 3.91681e-06
|
|
6 109.47 0.000366358
|
|
---------------- Step 165000 ----- CPU = 447.2721 (sec) ----------------
|
|
TotEng = -3361.6933 KinEng = 627.8732 Temp = 289.8694
|
|
PotEng = -3989.5664 E_bond = 0.6715 E_angle = 4.8929
|
|
E_dihed = 0.3694 E_impro = 0.0000 E_vdwl = 800.4957
|
|
E_coul = 14675.0523 E_long = -19471.0482 Press = 912.7221
|
|
Volume = 10949.2036
|
|
SHAKE stats (type/ave/delta) on step 166000
|
|
2 1.08995 3.02519e-07
|
|
4 0.944955 0
|
|
5 0.999953 4.86369e-06
|
|
6 109.47 0.000378002
|
|
---------------- Step 166000 ----- CPU = 449.8791 (sec) ----------------
|
|
TotEng = -3371.1606 KinEng = 628.8206 Temp = 290.3068
|
|
PotEng = -3999.9812 E_bond = 0.0611 E_angle = 4.6073
|
|
E_dihed = 1.1143 E_impro = 0.0000 E_vdwl = 736.0958
|
|
E_coul = 14727.1374 E_long = -19468.9972 Press = -807.9682
|
|
Volume = 11077.1712
|
|
SHAKE stats (type/ave/delta) on step 167000
|
|
2 1.08997 3.35018e-07
|
|
4 0.944971 0
|
|
5 0.99997 4.43229e-06
|
|
6 109.47 0.000380947
|
|
---------------- Step 167000 ----- CPU = 452.4697 (sec) ----------------
|
|
TotEng = -3355.0452 KinEng = 634.2988 Temp = 292.8359
|
|
PotEng = -3989.3440 E_bond = 1.1827 E_angle = 4.5638
|
|
E_dihed = 0.9274 E_impro = 0.0000 E_vdwl = 750.7536
|
|
E_coul = 14721.3084 E_long = -19468.0798 Press = 22.4121
|
|
Volume = 10811.4120
|
|
SHAKE stats (type/ave/delta) on step 168000
|
|
2 1.09004 7.56756e-08
|
|
4 0.945035 0
|
|
5 1.00004 4.0842e-06
|
|
6 109.47 0.000365758
|
|
---------------- Step 168000 ----- CPU = 455.0521 (sec) ----------------
|
|
TotEng = -3395.1164 KinEng = 656.3020 Temp = 302.9941
|
|
PotEng = -4051.4184 E_bond = 0.8173 E_angle = 6.7775
|
|
E_dihed = 0.4888 E_impro = 0.0000 E_vdwl = 781.1169
|
|
E_coul = 14629.2477 E_long = -19469.8665 Press = -350.9503
|
|
Volume = 10917.2481
|
|
SHAKE stats (type/ave/delta) on step 169000
|
|
2 1.09006 1.97689e-06
|
|
4 0.945057 0
|
|
5 1.00006 6.61546e-06
|
|
6 109.47 0.000585321
|
|
---------------- Step 169000 ----- CPU = 457.6615 (sec) ----------------
|
|
TotEng = -3348.7838 KinEng = 673.5730 Temp = 310.9676
|
|
PotEng = -4022.3569 E_bond = 0.5188 E_angle = 4.9250
|
|
E_dihed = 1.0086 E_impro = 0.0000 E_vdwl = 748.0401
|
|
E_coul = 14691.2128 E_long = -19468.0622 Press = -448.2288
|
|
Volume = 11005.8634
|
|
SHAKE stats (type/ave/delta) on step 170000
|
|
2 1.09008 8.05806e-06
|
|
4 0.94507 0
|
|
5 1.00007 1.12227e-05
|
|
6 109.47 0.00107723
|
|
---------------- Step 170000 ----- CPU = 460.2211 (sec) ----------------
|
|
TotEng = -3330.9472 KinEng = 668.9302 Temp = 308.8242
|
|
PotEng = -3999.8774 E_bond = 0.5479 E_angle = 6.4377
|
|
E_dihed = 1.3334 E_impro = 0.0000 E_vdwl = 723.1688
|
|
E_coul = 14734.9501 E_long = -19466.3154 Press = -1353.2387
|
|
Volume = 11247.9325
|
|
SHAKE stats (type/ave/delta) on step 171000
|
|
2 1.09008 1.31819e-06
|
|
4 0.945068 0
|
|
5 1.00007 3.63718e-06
|
|
6 109.47 0.000468383
|
|
---------------- Step 171000 ----- CPU = 462.9263 (sec) ----------------
|
|
TotEng = -3368.1139 KinEng = 630.3634 Temp = 291.0191
|
|
PotEng = -3998.4772 E_bond = 0.4419 E_angle = 7.0811
|
|
E_dihed = 0.3819 E_impro = 0.0000 E_vdwl = 807.8433
|
|
E_coul = 14652.3270 E_long = -19466.5524 Press = 853.8223
|
|
Volume = 10886.4744
|
|
SHAKE stats (type/ave/delta) on step 172000
|
|
2 1.08998 4.82368e-07
|
|
4 0.944986 0
|
|
5 0.999987 4.4605e-06
|
|
6 109.47 0.000412466
|
|
---------------- Step 172000 ----- CPU = 465.7232 (sec) ----------------
|
|
TotEng = -3370.5126 KinEng = 621.2147 Temp = 286.7954
|
|
PotEng = -3991.7273 E_bond = 0.6522 E_angle = 5.2413
|
|
E_dihed = 0.9159 E_impro = 0.0000 E_vdwl = 755.0616
|
|
E_coul = 14710.9986 E_long = -19464.5970 Press = -720.5764
|
|
Volume = 11075.7161
|
|
SHAKE stats (type/ave/delta) on step 173000
|
|
2 1.08998 3.50172e-07
|
|
4 0.944983 0
|
|
5 0.999982 4.85204e-06
|
|
6 109.47 0.000435205
|
|
---------------- Step 173000 ----- CPU = 468.4712 (sec) ----------------
|
|
TotEng = -3357.9758 KinEng = 637.8831 Temp = 294.4907
|
|
PotEng = -3995.8589 E_bond = 0.4427 E_angle = 7.6093
|
|
E_dihed = 1.3633 E_impro = 0.0000 E_vdwl = 805.8437
|
|
E_coul = 14658.1683 E_long = -19469.2862 Press = 619.4223
|
|
Volume = 11079.9728
|
|
SHAKE stats (type/ave/delta) on step 174000
|
|
2 1.09005 5.44819e-06
|
|
4 0.945044 0
|
|
5 1.00005 9.85346e-06
|
|
6 109.47 0.0010422
|
|
---------------- Step 174000 ----- CPU = 471.1766 (sec) ----------------
|
|
TotEng = -3387.5918 KinEng = 644.8088 Temp = 297.6880
|
|
PotEng = -4032.4006 E_bond = 0.2005 E_angle = 1.9634
|
|
E_dihed = 0.2617 E_impro = 0.0000 E_vdwl = 737.7401
|
|
E_coul = 14695.6870 E_long = -19468.2532 Press = -900.2342
|
|
Volume = 10997.5873
|
|
SHAKE stats (type/ave/delta) on step 175000
|
|
2 1.08996 2.10427e-06
|
|
4 0.944968 0
|
|
5 0.999968 7.29538e-06
|
|
6 109.47 0.000542703
|
|
---------------- Step 175000 ----- CPU = 473.8916 (sec) ----------------
|
|
TotEng = -3369.3254 KinEng = 630.3327 Temp = 291.0049
|
|
PotEng = -3999.6581 E_bond = 0.0366 E_angle = 5.8899
|
|
E_dihed = 2.7434 E_impro = 0.0000 E_vdwl = 807.9292
|
|
E_coul = 14650.4284 E_long = -19466.6857 Press = 705.3009
|
|
Volume = 10984.4979
|
|
SHAKE stats (type/ave/delta) on step 176000
|
|
2 1.08981 3.91928e-07
|
|
4 0.944837 0
|
|
5 0.999828 3.75324e-06
|
|
6 109.47 0.000382352
|
|
---------------- Step 176000 ----- CPU = 476.6482 (sec) ----------------
|
|
TotEng = -3306.9013 KinEng = 651.4411 Temp = 300.7500
|
|
PotEng = -3958.3424 E_bond = 0.3759 E_angle = 4.5923
|
|
E_dihed = 0.7095 E_impro = 0.0000 E_vdwl = 778.9882
|
|
E_coul = 14724.9603 E_long = -19467.9686 Press = 323.6854
|
|
Volume = 11097.3959
|
|
SHAKE stats (type/ave/delta) on step 177000
|
|
2 1.09002 1.14131e-06
|
|
4 0.945018 0
|
|
5 1.00002 6.02642e-06
|
|
6 109.47 0.000661599
|
|
---------------- Step 177000 ----- CPU = 479.4206 (sec) ----------------
|
|
TotEng = -3287.2102 KinEng = 658.5424 Temp = 304.0284
|
|
PotEng = -3945.7525 E_bond = 1.8284 E_angle = 3.6414
|
|
E_dihed = 0.0923 E_impro = 0.0000 E_vdwl = 797.4843
|
|
E_coul = 14719.6776 E_long = -19468.4766 Press = 913.4211
|
|
Volume = 11139.2792
|
|
SHAKE stats (type/ave/delta) on step 178000
|
|
2 1.09006 2.29879e-06
|
|
4 0.945052 0
|
|
5 1.00006 7.94628e-06
|
|
6 109.47 0.000953023
|
|
---------------- Step 178000 ----- CPU = 482.1972 (sec) ----------------
|
|
TotEng = -3371.0131 KinEng = 637.5123 Temp = 294.3195
|
|
PotEng = -4008.5254 E_bond = 0.2498 E_angle = 5.3079
|
|
E_dihed = 0.0362 E_impro = 0.0000 E_vdwl = 799.5352
|
|
E_coul = 14650.6038 E_long = -19464.2582 Press = 278.2771
|
|
Volume = 11139.2014
|
|
SHAKE stats (type/ave/delta) on step 179000
|
|
2 1.08997 2.08049e-06
|
|
4 0.944976 0
|
|
5 0.999975 1.01886e-05
|
|
6 109.47 0.00092991
|
|
---------------- Step 179000 ----- CPU = 484.8945 (sec) ----------------
|
|
TotEng = -3352.4448 KinEng = 651.3476 Temp = 300.7068
|
|
PotEng = -4003.7924 E_bond = 0.9277 E_angle = 2.8799
|
|
E_dihed = 1.0022 E_impro = 0.0000 E_vdwl = 793.9468
|
|
E_coul = 14662.5712 E_long = -19465.1202 Press = 527.9295
|
|
Volume = 10782.7750
|
|
SHAKE stats (type/ave/delta) on step 180000
|
|
2 1.09009 5.78698e-07
|
|
4 0.945078 0
|
|
5 1.00008 4.58279e-06
|
|
6 109.47 0.00046825
|
|
---------------- Step 180000 ----- CPU = 487.6166 (sec) ----------------
|
|
TotEng = -3359.6161 KinEng = 638.8152 Temp = 294.9210
|
|
PotEng = -3998.4313 E_bond = 1.6234 E_angle = 4.2536
|
|
E_dihed = 0.0644 E_impro = 0.0000 E_vdwl = 763.2143
|
|
E_coul = 14700.4544 E_long = -19468.0414 Press = -12.1727
|
|
Volume = 10898.2342
|
|
SHAKE stats (type/ave/delta) on step 181000
|
|
2 1.09012 3.93674e-07
|
|
4 0.945108 0
|
|
5 1.00012 4.27272e-06
|
|
6 109.47 0.000406433
|
|
---------------- Step 181000 ----- CPU = 490.3822 (sec) ----------------
|
|
TotEng = -3316.6627 KinEng = 668.3666 Temp = 308.5639
|
|
PotEng = -3985.0293 E_bond = 0.5758 E_angle = 3.7053
|
|
E_dihed = 1.3990 E_impro = 0.0000 E_vdwl = 772.1002
|
|
E_coul = 14706.9627 E_long = -19469.7723 Press = 483.0047
|
|
Volume = 10785.5671
|
|
SHAKE stats (type/ave/delta) on step 182000
|
|
2 1.09002 5.50921e-07
|
|
4 0.945019 0
|
|
5 1.00002 4.93425e-06
|
|
6 109.47 0.000375438
|
|
---------------- Step 182000 ----- CPU = 493.1194 (sec) ----------------
|
|
TotEng = -3323.1182 KinEng = 667.4383 Temp = 308.1354
|
|
PotEng = -3990.5565 E_bond = 0.5546 E_angle = 4.5788
|
|
E_dihed = 0.3153 E_impro = 0.0000 E_vdwl = 780.3800
|
|
E_coul = 14693.0325 E_long = -19469.4176 Press = 599.6151
|
|
Volume = 10738.4155
|
|
SHAKE stats (type/ave/delta) on step 183000
|
|
2 1.08987 1.62348e-06
|
|
4 0.944888 0
|
|
5 0.999881 1.10391e-05
|
|
6 109.47 0.000769253
|
|
---------------- Step 183000 ----- CPU = 495.9197 (sec) ----------------
|
|
TotEng = -3327.1363 KinEng = 654.3763 Temp = 302.1051
|
|
PotEng = -3981.5126 E_bond = 0.8074 E_angle = 5.1172
|
|
E_dihed = 0.1519 E_impro = 0.0000 E_vdwl = 787.3785
|
|
E_coul = 14690.4521 E_long = -19465.4197 Press = 497.9520
|
|
Volume = 11090.1227
|
|
SHAKE stats (type/ave/delta) on step 184000
|
|
2 1.08999 1.21682e-06
|
|
4 0.944992 0
|
|
5 0.999992 6.49871e-06
|
|
6 109.47 0.000583317
|
|
---------------- Step 184000 ----- CPU = 498.6955 (sec) ----------------
|
|
TotEng = -3363.0121 KinEng = 679.7408 Temp = 313.8151
|
|
PotEng = -4042.7529 E_bond = 0.1823 E_angle = 3.9500
|
|
E_dihed = 1.1600 E_impro = 0.0000 E_vdwl = 790.0513
|
|
E_coul = 14630.1418 E_long = -19468.2383 Press = 83.7173
|
|
Volume = 11048.2247
|
|
SHAKE stats (type/ave/delta) on step 185000
|
|
2 1.08995 3.04098e-06
|
|
4 0.944954 0
|
|
5 0.999953 9.00507e-06
|
|
6 109.47 0.000928568
|
|
---------------- Step 185000 ----- CPU = 501.2562 (sec) ----------------
|
|
TotEng = -3370.6097 KinEng = 635.3102 Temp = 293.3029
|
|
PotEng = -4005.9199 E_bond = 0.8065 E_angle = 1.8021
|
|
E_dihed = 1.2224 E_impro = 0.0000 E_vdwl = 787.4327
|
|
E_coul = 14669.3492 E_long = -19466.5329 Press = 620.9410
|
|
Volume = 10900.8974
|
|
SHAKE stats (type/ave/delta) on step 186000
|
|
2 1.09009 1.80505e-06
|
|
4 0.945077 0
|
|
5 1.00009 7.07594e-06
|
|
6 109.47 0.000569213
|
|
---------------- Step 186000 ----- CPU = 503.8107 (sec) ----------------
|
|
TotEng = -3340.7476 KinEng = 645.3232 Temp = 297.9255
|
|
PotEng = -3986.0708 E_bond = 1.8147 E_angle = 4.1740
|
|
E_dihed = 0.1949 E_impro = 0.0000 E_vdwl = 781.9817
|
|
E_coul = 14692.2288 E_long = -19466.4649 Press = 92.1714
|
|
Volume = 10981.4691
|
|
SHAKE stats (type/ave/delta) on step 187000
|
|
2 1.09 6.50212e-06
|
|
4 0.945003 0
|
|
5 1 1.73553e-05
|
|
6 109.47 0.00171061
|
|
---------------- Step 187000 ----- CPU = 506.3790 (sec) ----------------
|
|
TotEng = -3351.8642 KinEng = 669.4843 Temp = 309.0800
|
|
PotEng = -4021.3485 E_bond = 0.4434 E_angle = 3.9580
|
|
E_dihed = 0.4699 E_impro = 0.0000 E_vdwl = 754.1880
|
|
E_coul = 14687.5455 E_long = -19467.9534 Press = -486.3771
|
|
Volume = 11104.0138
|
|
SHAKE stats (type/ave/delta) on step 188000
|
|
2 1.08995 2.23564e-06
|
|
4 0.944955 0
|
|
5 0.999954 5.82241e-06
|
|
6 109.47 0.000498712
|
|
---------------- Step 188000 ----- CPU = 509.0169 (sec) ----------------
|
|
TotEng = -3340.2278 KinEng = 656.8189 Temp = 303.2328
|
|
PotEng = -3997.0467 E_bond = 0.0867 E_angle = 3.4669
|
|
E_dihed = 0.3518 E_impro = 0.0000 E_vdwl = 736.6889
|
|
E_coul = 14731.4378 E_long = -19469.0788 Press = -753.2866
|
|
Volume = 11067.1700
|
|
SHAKE stats (type/ave/delta) on step 189000
|
|
2 1.09002 9.70211e-07
|
|
4 0.945017 0
|
|
5 1.00002 4.45178e-06
|
|
6 109.47 0.000476598
|
|
---------------- Step 189000 ----- CPU = 511.6445 (sec) ----------------
|
|
TotEng = -3399.8007 KinEng = 647.4445 Temp = 298.9049
|
|
PotEng = -4047.2452 E_bond = 0.1897 E_angle = 4.8712
|
|
E_dihed = 0.3938 E_impro = 0.0000 E_vdwl = 747.8475
|
|
E_coul = 14668.4340 E_long = -19468.9814 Press = -511.3856
|
|
Volume = 10760.7149
|
|
SHAKE stats (type/ave/delta) on step 190000
|
|
2 1.08997 3.93408e-07
|
|
4 0.944972 0
|
|
5 0.999971 4.73714e-06
|
|
6 109.47 0.000391916
|
|
---------------- Step 190000 ----- CPU = 514.2642 (sec) ----------------
|
|
TotEng = -3352.1398 KinEng = 612.0349 Temp = 282.5574
|
|
PotEng = -3964.1747 E_bond = 0.1352 E_angle = 3.4566
|
|
E_dihed = 0.1413 E_impro = 0.0000 E_vdwl = 761.4965
|
|
E_coul = 14740.3650 E_long = -19469.7694 Press = 278.9532
|
|
Volume = 10828.6986
|
|
SHAKE stats (type/ave/delta) on step 191000
|
|
2 1.08999 1.48537e-06
|
|
4 0.944989 0
|
|
5 0.999989 4.80323e-06
|
|
6 109.47 0.000375708
|
|
---------------- Step 191000 ----- CPU = 516.9010 (sec) ----------------
|
|
TotEng = -3287.8264 KinEng = 691.0689 Temp = 319.0449
|
|
PotEng = -3978.8953 E_bond = 0.4637 E_angle = 3.0558
|
|
E_dihed = 2.4047 E_impro = 0.0000 E_vdwl = 779.9782
|
|
E_coul = 14698.6750 E_long = -19463.4728 Press = 604.9507
|
|
Volume = 10908.5669
|
|
SHAKE stats (type/ave/delta) on step 192000
|
|
2 1.09 1.15686e-06
|
|
4 0.945001 0
|
|
5 1 6.90693e-06
|
|
6 109.47 0.000655293
|
|
---------------- Step 192000 ----- CPU = 519.5537 (sec) ----------------
|
|
TotEng = -3380.1855 KinEng = 626.0736 Temp = 289.0386
|
|
PotEng = -4006.2591 E_bond = 1.0730 E_angle = 3.2569
|
|
E_dihed = 1.2277 E_impro = 0.0000 E_vdwl = 744.5572
|
|
E_coul = 14711.6221 E_long = -19467.9960 Press = -965.9761
|
|
Volume = 11064.8599
|
|
SHAKE stats (type/ave/delta) on step 193000
|
|
2 1.08999 9.14393e-07
|
|
4 0.944991 0
|
|
5 0.999991 5.33625e-06
|
|
6 109.47 0.000471685
|
|
---------------- Step 193000 ----- CPU = 522.1376 (sec) ----------------
|
|
TotEng = -3326.6986 KinEng = 658.7854 Temp = 304.1406
|
|
PotEng = -3985.4840 E_bond = 0.5943 E_angle = 3.2995
|
|
E_dihed = 0.1497 E_impro = 0.0000 E_vdwl = 728.1501
|
|
E_coul = 14751.0049 E_long = -19468.6825 Press = -445.8709
|
|
Volume = 10863.8903
|
|
SHAKE stats (type/ave/delta) on step 194000
|
|
2 1.09003 2.90293e-07
|
|
4 0.945026 8.88178e-16
|
|
5 1.00003 3.55452e-06
|
|
6 109.47 0.000359772
|
|
---------------- Step 194000 ----- CPU = 524.6985 (sec) ----------------
|
|
TotEng = -3296.6211 KinEng = 644.5407 Temp = 297.5643
|
|
PotEng = -3941.1618 E_bond = 1.3572 E_angle = 6.0486
|
|
E_dihed = 0.2236 E_impro = 0.0000 E_vdwl = 722.1996
|
|
E_coul = 14797.7771 E_long = -19468.7678 Press = -805.3909
|
|
Volume = 10990.0846
|
|
SHAKE stats (type/ave/delta) on step 195000
|
|
2 1.08999 7.79673e-06
|
|
4 0.944994 1.11022e-15
|
|
5 0.999995 9.62799e-06
|
|
6 109.47 0.00138031
|
|
---------------- Step 195000 ----- CPU = 527.4014 (sec) ----------------
|
|
TotEng = -3295.3684 KinEng = 671.7202 Temp = 310.1122
|
|
PotEng = -3967.0886 E_bond = 0.2136 E_angle = 5.7340
|
|
E_dihed = 0.7120 E_impro = 0.0000 E_vdwl = 755.4655
|
|
E_coul = 14737.8900 E_long = -19467.1037 Press = 427.5999
|
|
Volume = 10792.8869
|
|
SHAKE stats (type/ave/delta) on step 196000
|
|
2 1.08997 2.92503e-07
|
|
4 0.944978 0
|
|
5 0.999978 4.21251e-06
|
|
6 109.47 0.000425553
|
|
---------------- Step 196000 ----- CPU = 530.0856 (sec) ----------------
|
|
TotEng = -3330.3788 KinEng = 633.8492 Temp = 292.6284
|
|
PotEng = -3964.2281 E_bond = 0.0138 E_angle = 5.7193
|
|
E_dihed = 0.1116 E_impro = 0.0000 E_vdwl = 759.3937
|
|
E_coul = 14737.9173 E_long = -19467.3837 Press = 291.4282
|
|
Volume = 10868.5553
|
|
SHAKE stats (type/ave/delta) on step 197000
|
|
2 1.08993 1.74008e-06
|
|
4 0.944936 4.44089e-16
|
|
5 0.999933 6.11847e-06
|
|
6 109.47 0.00058512
|
|
---------------- Step 197000 ----- CPU = 532.6158 (sec) ----------------
|
|
TotEng = -3349.5188 KinEng = 667.8858 Temp = 308.3420
|
|
PotEng = -4017.4046 E_bond = 0.1091 E_angle = 3.9496
|
|
E_dihed = 1.4112 E_impro = 0.0000 E_vdwl = 765.0366
|
|
E_coul = 14680.7549 E_long = -19468.6661 Press = -187.6319
|
|
Volume = 10913.1175
|
|
SHAKE stats (type/ave/delta) on step 198000
|
|
2 1.09011 3.20793e-06
|
|
4 0.945098 0
|
|
5 1.0001 7.5559e-06
|
|
6 109.47 0.000584845
|
|
---------------- Step 198000 ----- CPU = 535.1923 (sec) ----------------
|
|
TotEng = -3388.1982 KinEng = 638.9168 Temp = 294.9679
|
|
PotEng = -4027.1150 E_bond = 0.4803 E_angle = 3.7784
|
|
E_dihed = 0.9069 E_impro = 0.0000 E_vdwl = 781.8275
|
|
E_coul = 14651.5792 E_long = -19465.6874 Press = -110.1877
|
|
Volume = 10977.0119
|
|
SHAKE stats (type/ave/delta) on step 199000
|
|
2 1.08996 1.38947e-06
|
|
4 0.944963 0
|
|
5 0.999963 6.9237e-06
|
|
6 109.47 0.000600577
|
|
---------------- Step 199000 ----- CPU = 537.7683 (sec) ----------------
|
|
TotEng = -3324.0719 KinEng = 671.8436 Temp = 310.1692
|
|
PotEng = -3995.9155 E_bond = 1.3414 E_angle = 2.8567
|
|
E_dihed = 0.0780 E_impro = 0.0000 E_vdwl = 749.6426
|
|
E_coul = 14716.9307 E_long = -19466.7650 Press = -100.2795
|
|
Volume = 10995.5636
|
|
SHAKE stats (type/ave/delta) on step 200000
|
|
2 1.09012 2.45647e-06
|
|
4 0.9451 0
|
|
5 1.00011 5.95714e-06
|
|
6 109.47 0.000702212
|
|
---------------- Step 200000 ----- CPU = 540.3052 (sec) ----------------
|
|
TotEng = -3301.2766 KinEng = 660.4171 Temp = 304.8939
|
|
PotEng = -3961.6937 E_bond = 0.5171 E_angle = 2.4239
|
|
E_dihed = 0.6752 E_impro = 0.0000 E_vdwl = 765.2388
|
|
E_coul = 14737.2100 E_long = -19467.7587 Press = 77.0552
|
|
Volume = 11162.9141
|
|
SHAKE stats (type/ave/delta) on step 201000
|
|
2 1.08993 1.89992e-07
|
|
4 0.944939 1.22125e-15
|
|
5 0.999936 4.77878e-06
|
|
6 109.47 0.000384642
|
|
---------------- Step 201000 ----- CPU = 542.8806 (sec) ----------------
|
|
TotEng = -3325.4135 KinEng = 660.1922 Temp = 304.7901
|
|
PotEng = -3985.6057 E_bond = 0.8368 E_angle = 4.6355
|
|
E_dihed = 1.4061 E_impro = 0.0000 E_vdwl = 708.5240
|
|
E_coul = 14767.5491 E_long = -19468.5571 Press = -1419.7356
|
|
Volume = 11119.8425
|
|
SHAKE stats (type/ave/delta) on step 202000
|
|
2 1.08995 6.08133e-07
|
|
4 0.944956 0
|
|
5 0.999955 5.02108e-06
|
|
6 109.47 0.000545433
|
|
---------------- Step 202000 ----- CPU = 545.4875 (sec) ----------------
|
|
TotEng = -3414.9763 KinEng = 599.5154 Temp = 276.7775
|
|
PotEng = -4014.4917 E_bond = 0.2866 E_angle = 6.3552
|
|
E_dihed = 0.7234 E_impro = 0.0000 E_vdwl = 771.3376
|
|
E_coul = 14673.4594 E_long = -19466.6539 Press = -193.3142
|
|
Volume = 10944.2681
|
|
SHAKE stats (type/ave/delta) on step 203000
|
|
2 1.08986 1.19528e-06
|
|
4 0.944877 0
|
|
5 0.999872 5.188e-06
|
|
6 109.47 0.000453558
|
|
---------------- Step 203000 ----- CPU = 548.1019 (sec) ----------------
|
|
TotEng = -3383.6051 KinEng = 614.2715 Temp = 283.5899
|
|
PotEng = -3997.8766 E_bond = 0.0328 E_angle = 4.6199
|
|
E_dihed = 0.1368 E_impro = 0.0000 E_vdwl = 755.4775
|
|
E_coul = 14710.3215 E_long = -19468.4650 Press = -489.1301
|
|
Volume = 11169.2527
|
|
SHAKE stats (type/ave/delta) on step 204000
|
|
2 1.09 5.02066e-07
|
|
4 0.944998 1.66533e-15
|
|
5 0.999999 5.04701e-06
|
|
6 109.47 0.000457224
|
|
---------------- Step 204000 ----- CPU = 550.7077 (sec) ----------------
|
|
TotEng = -3340.9796 KinEng = 665.8052 Temp = 307.3814
|
|
PotEng = -4006.7848 E_bond = 0.1217 E_angle = 4.2936
|
|
E_dihed = 0.1298 E_impro = 0.0000 E_vdwl = 759.4053
|
|
E_coul = 14695.0222 E_long = -19465.7574 Press = -311.3645
|
|
Volume = 10950.2978
|
|
SHAKE stats (type/ave/delta) on step 205000
|
|
2 1.08999 7.36143e-07
|
|
4 0.94499 0
|
|
5 0.99999 5.36998e-06
|
|
6 109.47 0.00040172
|
|
---------------- Step 205000 ----- CPU = 553.3378 (sec) ----------------
|
|
TotEng = -3318.9274 KinEng = 683.7987 Temp = 315.6885
|
|
PotEng = -4002.7261 E_bond = 0.3373 E_angle = 4.4262
|
|
E_dihed = 0.3150 E_impro = 0.0000 E_vdwl = 731.1751
|
|
E_coul = 14727.6764 E_long = -19466.6561 Press = -742.4814
|
|
Volume = 10983.9439
|
|
SHAKE stats (type/ave/delta) on step 206000
|
|
2 1.08995 9.78589e-08
|
|
4 0.944958 0
|
|
5 0.999956 4.01265e-06
|
|
6 109.47 0.000360185
|
|
---------------- Step 206000 ----- CPU = 555.9615 (sec) ----------------
|
|
TotEng = -3340.3151 KinEng = 676.3638 Temp = 312.2560
|
|
PotEng = -4016.6789 E_bond = 0.0505 E_angle = 3.4225
|
|
E_dihed = 0.8394 E_impro = 0.0000 E_vdwl = 773.9504
|
|
E_coul = 14674.5250 E_long = -19469.4666 Press = 158.4170
|
|
Volume = 10882.6932
|
|
SHAKE stats (type/ave/delta) on step 207000
|
|
2 1.08987 1.30444e-06
|
|
4 0.944886 0
|
|
5 0.99988 8.4874e-06
|
|
6 109.47 0.000784171
|
|
---------------- Step 207000 ----- CPU = 558.6760 (sec) ----------------
|
|
TotEng = -3385.6268 KinEng = 667.3599 Temp = 308.0992
|
|
PotEng = -4052.9866 E_bond = 0.0803 E_angle = 2.8023
|
|
E_dihed = 0.0902 E_impro = 0.0000 E_vdwl = 782.0867
|
|
E_coul = 14632.2204 E_long = -19470.2666 Press = -55.8022
|
|
Volume = 10828.0432
|
|
SHAKE stats (type/ave/delta) on step 208000
|
|
2 1.09022 4.78701e-07
|
|
4 0.945192 0
|
|
5 1.0002 4.68933e-06
|
|
6 109.47 0.000421555
|
|
---------------- Step 208000 ----- CPU = 561.4038 (sec) ----------------
|
|
TotEng = -3300.2228 KinEng = 663.7378 Temp = 306.4270
|
|
PotEng = -3963.9606 E_bond = 1.0022 E_angle = 4.9517
|
|
E_dihed = 0.7535 E_impro = 0.0000 E_vdwl = 744.4662
|
|
E_coul = 14751.6489 E_long = -19466.7831 Press = -451.0670
|
|
Volume = 11221.0643
|
|
SHAKE stats (type/ave/delta) on step 209000
|
|
2 1.08998 1.67111e-06
|
|
4 0.944985 0
|
|
5 0.999985 5.43484e-06
|
|
6 109.47 0.000548126
|
|
---------------- Step 209000 ----- CPU = 564.1892 (sec) ----------------
|
|
TotEng = -3355.0104 KinEng = 674.1548 Temp = 311.2362
|
|
PotEng = -4029.1652 E_bond = 0.0108 E_angle = 5.8620
|
|
E_dihed = 0.2052 E_impro = 0.0000 E_vdwl = 742.8127
|
|
E_coul = 14688.9822 E_long = -19467.0382 Press = -876.1161
|
|
Volume = 11122.9451
|
|
SHAKE stats (type/ave/delta) on step 210000
|
|
2 1.09005 2.6027e-06
|
|
4 0.945037 0
|
|
5 1.00004 8.90301e-06
|
|
6 109.47 0.00069641
|
|
---------------- Step 210000 ----- CPU = 566.7904 (sec) ----------------
|
|
TotEng = -3392.5047 KinEng = 662.4850 Temp = 305.8486
|
|
PotEng = -4054.9897 E_bond = 0.4681 E_angle = 3.8991
|
|
E_dihed = 0.6640 E_impro = 0.0000 E_vdwl = 794.3286
|
|
E_coul = 14613.7045 E_long = -19468.0540 Press = 151.8181
|
|
Volume = 10867.2638
|
|
SHAKE stats (type/ave/delta) on step 211000
|
|
2 1.09001 3.26688e-06
|
|
4 0.945007 0
|
|
5 1.00001 1.11682e-05
|
|
6 109.47 0.000873083
|
|
---------------- Step 211000 ----- CPU = 569.3469 (sec) ----------------
|
|
TotEng = -3333.9689 KinEng = 617.6160 Temp = 285.1340
|
|
PotEng = -3951.5848 E_bond = 0.3891 E_angle = 2.9628
|
|
E_dihed = 2.2515 E_impro = 0.0000 E_vdwl = 744.6285
|
|
E_coul = 14764.7593 E_long = -19466.5761 Press = -239.2894
|
|
Volume = 11091.4866
|
|
SHAKE stats (type/ave/delta) on step 212000
|
|
2 1.08991 2.00029e-06
|
|
4 0.944925 0
|
|
5 0.999921 5.21372e-06
|
|
6 109.47 0.000502033
|
|
---------------- Step 212000 ----- CPU = 571.9107 (sec) ----------------
|
|
TotEng = -3327.7270 KinEng = 640.0165 Temp = 295.4756
|
|
PotEng = -3967.7435 E_bond = 0.0547 E_angle = 3.3604
|
|
E_dihed = 1.2082 E_impro = 0.0000 E_vdwl = 747.8360
|
|
E_coul = 14745.6621 E_long = -19465.8649 Press = -90.1140
|
|
Volume = 10962.4210
|
|
SHAKE stats (type/ave/delta) on step 213000
|
|
2 1.09 1.35404e-06
|
|
4 0.944997 0
|
|
5 0.999998 5.41965e-06
|
|
6 109.47 0.000474842
|
|
---------------- Step 213000 ----- CPU = 574.5061 (sec) ----------------
|
|
TotEng = -3372.5884 KinEng = 635.9294 Temp = 293.5887
|
|
PotEng = -4008.5178 E_bond = 0.0320 E_angle = 4.4452
|
|
E_dihed = 0.1545 E_impro = 0.0000 E_vdwl = 769.7395
|
|
E_coul = 14684.5559 E_long = -19467.4450 Press = -43.8197
|
|
Volume = 10795.5207
|
|
SHAKE stats (type/ave/delta) on step 214000
|
|
2 1.09003 8.277e-07
|
|
4 0.945028 0
|
|
5 1.00003 6.97454e-06
|
|
6 109.47 0.00067898
|
|
---------------- Step 214000 ----- CPU = 577.0929 (sec) ----------------
|
|
TotEng = -3335.5077 KinEng = 631.0336 Temp = 291.3285
|
|
PotEng = -3966.5413 E_bond = 1.0530 E_angle = 2.1259
|
|
E_dihed = 1.8941 E_impro = 0.0000 E_vdwl = 719.2294
|
|
E_coul = 14776.0898 E_long = -19466.9336 Press = -1027.2892
|
|
Volume = 11063.1561
|
|
SHAKE stats (type/ave/delta) on step 215000
|
|
2 1.08995 3.09374e-06
|
|
4 0.944953 0
|
|
5 0.999953 1.47687e-05
|
|
6 109.47 0.00118314
|
|
---------------- Step 215000 ----- CPU = 579.6211 (sec) ----------------
|
|
TotEng = -3391.7045 KinEng = 628.0303 Temp = 289.9420
|
|
PotEng = -4019.7349 E_bond = 0.3162 E_angle = 3.6984
|
|
E_dihed = 0.8990 E_impro = 0.0000 E_vdwl = 799.6206
|
|
E_coul = 14642.2320 E_long = -19466.5010 Press = 678.0803
|
|
Volume = 10876.6034
|
|
SHAKE stats (type/ave/delta) on step 216000
|
|
2 1.09003 3.63907e-06
|
|
4 0.945029 0
|
|
5 1.00003 6.72335e-06
|
|
6 109.47 0.000587571
|
|
---------------- Step 216000 ----- CPU = 582.2553 (sec) ----------------
|
|
TotEng = -3360.6418 KinEng = 658.4893 Temp = 304.0039
|
|
PotEng = -4019.1311 E_bond = 0.2866 E_angle = 2.9542
|
|
E_dihed = 0.3711 E_impro = 0.0000 E_vdwl = 792.9854
|
|
E_coul = 14652.0647 E_long = -19467.7931 Press = 667.1445
|
|
Volume = 10738.2135
|
|
SHAKE stats (type/ave/delta) on step 217000
|
|
2 1.08999 2.62442e-06
|
|
4 0.944996 0
|
|
5 0.999988 1.13634e-05
|
|
6 109.47 0.000956814
|
|
---------------- Step 217000 ----- CPU = 584.9120 (sec) ----------------
|
|
TotEng = -3289.5984 KinEng = 668.5429 Temp = 308.6454
|
|
PotEng = -3958.1413 E_bond = 0.7109 E_angle = 3.5370
|
|
E_dihed = 1.3235 E_impro = 0.0000 E_vdwl = 803.2187
|
|
E_coul = 14695.6964 E_long = -19462.6278 Press = 1459.1622
|
|
Volume = 10756.0685
|
|
SHAKE stats (type/ave/delta) on step 218000
|
|
2 1.0899 3.10678e-07
|
|
4 0.944915 0
|
|
5 0.999911 4.53013e-06
|
|
6 109.47 0.000383825
|
|
---------------- Step 218000 ----- CPU = 587.5041 (sec) ----------------
|
|
TotEng = -3327.8408 KinEng = 668.6075 Temp = 308.6752
|
|
PotEng = -3996.4483 E_bond = 0.5970 E_angle = 5.1698
|
|
E_dihed = 1.9458 E_impro = 0.0000 E_vdwl = 762.6979
|
|
E_coul = 14698.9966 E_long = -19465.8554 Press = -307.5346
|
|
Volume = 11059.1611
|
|
SHAKE stats (type/ave/delta) on step 219000
|
|
2 1.09001 1.7043e-07
|
|
4 0.945009 0
|
|
5 1.00001 6.54797e-06
|
|
6 109.47 0.000439674
|
|
---------------- Step 219000 ----- CPU = 590.0600 (sec) ----------------
|
|
TotEng = -3328.0471 KinEng = 665.0211 Temp = 307.0194
|
|
PotEng = -3993.0681 E_bond = 0.8838 E_angle = 3.2472
|
|
E_dihed = 2.5755 E_impro = 0.0000 E_vdwl = 768.6676
|
|
E_coul = 14698.6956 E_long = -19467.1378 Press = -11.6029
|
|
Volume = 11130.4433
|
|
SHAKE stats (type/ave/delta) on step 220000
|
|
2 1.08997 2.47285e-06
|
|
4 0.944976 0
|
|
5 0.999976 8.229e-06
|
|
6 109.47 0.000681989
|
|
---------------- Step 220000 ----- CPU = 592.6618 (sec) ----------------
|
|
TotEng = -3251.4202 KinEng = 662.4564 Temp = 305.8354
|
|
PotEng = -3913.8766 E_bond = 0.2420 E_angle = 4.4942
|
|
E_dihed = 0.4594 E_impro = 0.0000 E_vdwl = 744.0358
|
|
E_coul = 14805.6422 E_long = -19468.7501 Press = -64.4136
|
|
Volume = 11288.4436
|
|
SHAKE stats (type/ave/delta) on step 221000
|
|
2 1.09002 8.31272e-07
|
|
4 0.945015 0
|
|
5 1.00002 4.66699e-06
|
|
6 109.47 0.000569755
|
|
---------------- Step 221000 ----- CPU = 595.3370 (sec) ----------------
|
|
TotEng = -3340.0109 KinEng = 631.6552 Temp = 291.6154
|
|
PotEng = -3971.6661 E_bond = 0.4817 E_angle = 4.0235
|
|
E_dihed = 0.1882 E_impro = 0.0000 E_vdwl = 740.6619
|
|
E_coul = 14751.0294 E_long = -19468.0508 Press = -191.7220
|
|
Volume = 10911.8829
|
|
SHAKE stats (type/ave/delta) on step 222000
|
|
2 1.09009 1.18154e-07
|
|
4 0.945074 0
|
|
5 1.00008 3.97785e-06
|
|
6 109.47 0.0003608
|
|
---------------- Step 222000 ----- CPU = 597.9666 (sec) ----------------
|
|
TotEng = -3337.0153 KinEng = 655.8506 Temp = 302.7857
|
|
PotEng = -3992.8659 E_bond = 0.9175 E_angle = 3.5632
|
|
E_dihed = 0.1645 E_impro = 0.0000 E_vdwl = 735.8995
|
|
E_coul = 14732.1477 E_long = -19465.5583 Press = -971.1274
|
|
Volume = 11252.1268
|
|
SHAKE stats (type/ave/delta) on step 223000
|
|
2 1.09009 2.26004e-06
|
|
4 0.945077 1.55431e-15
|
|
5 1.00008 1.04477e-05
|
|
6 109.47 0.00102258
|
|
---------------- Step 223000 ----- CPU = 600.5176 (sec) ----------------
|
|
TotEng = -3321.5751 KinEng = 673.9106 Temp = 311.1234
|
|
PotEng = -3995.4857 E_bond = 0.0898 E_angle = 3.1790
|
|
E_dihed = 1.1557 E_impro = 0.0000 E_vdwl = 774.7689
|
|
E_coul = 14690.3081 E_long = -19464.9871 Press = 258.8460
|
|
Volume = 10949.4011
|
|
SHAKE stats (type/ave/delta) on step 224000
|
|
2 1.09 1.26366e-06
|
|
4 0.945003 1.44329e-15
|
|
5 1 6.92207e-06
|
|
6 109.47 0.000636909
|
|
---------------- Step 224000 ----- CPU = 603.0786 (sec) ----------------
|
|
TotEng = -3363.2971 KinEng = 649.9380 Temp = 300.0560
|
|
PotEng = -4013.2350 E_bond = 0.6058 E_angle = 3.5212
|
|
E_dihed = 0.4760 E_impro = 0.0000 E_vdwl = 793.2134
|
|
E_coul = 14657.4047 E_long = -19468.4562 Press = 118.7336
|
|
Volume = 11124.0145
|
|
SHAKE stats (type/ave/delta) on step 225000
|
|
2 1.08996 1.85392e-06
|
|
4 0.944965 0
|
|
5 0.999964 1.00933e-05
|
|
6 109.47 0.000840426
|
|
---------------- Step 225000 ----- CPU = 605.6912 (sec) ----------------
|
|
TotEng = -3272.7013 KinEng = 678.6554 Temp = 313.3140
|
|
PotEng = -3951.3567 E_bond = 0.1533 E_angle = 3.7801
|
|
E_dihed = 0.7113 E_impro = 0.0000 E_vdwl = 735.5786
|
|
E_coul = 14773.8636 E_long = -19465.4435 Press = -394.4152
|
|
Volume = 11062.6524
|
|
SHAKE stats (type/ave/delta) on step 226000
|
|
2 1.09006 1.61208e-06
|
|
4 0.945054 0
|
|
5 1.00006 8.5005e-06
|
|
6 109.47 0.000804029
|
|
---------------- Step 226000 ----- CPU = 608.2359 (sec) ----------------
|
|
TotEng = -3379.2003 KinEng = 647.9112 Temp = 299.1203
|
|
PotEng = -4027.1115 E_bond = 0.5859 E_angle = 1.3081
|
|
E_dihed = 0.2138 E_impro = 0.0000 E_vdwl = 799.1307
|
|
E_coul = 14637.1208 E_long = -19465.4708 Press = 625.6524
|
|
Volume = 10884.2884
|
|
SHAKE stats (type/ave/delta) on step 227000
|
|
2 1.09002 7.42497e-07
|
|
4 0.945023 0
|
|
5 1.00002 5.85243e-06
|
|
6 109.47 0.000636306
|
|
---------------- Step 227000 ----- CPU = 610.8222 (sec) ----------------
|
|
TotEng = -3361.0629 KinEng = 659.4287 Temp = 304.4376
|
|
PotEng = -4020.4915 E_bond = 0.1069 E_angle = 6.1410
|
|
E_dihed = 0.6938 E_impro = 0.0000 E_vdwl = 813.6684
|
|
E_coul = 14627.7624 E_long = -19468.8640 Press = 705.9980
|
|
Volume = 10982.2379
|
|
SHAKE stats (type/ave/delta) on step 228000
|
|
2 1.08995 2.1788e-06
|
|
4 0.944957 0
|
|
5 0.999958 1.04112e-05
|
|
6 109.47 0.000911313
|
|
---------------- Step 228000 ----- CPU = 613.3966 (sec) ----------------
|
|
TotEng = -3332.1044 KinEng = 665.0487 Temp = 307.0322
|
|
PotEng = -3997.1531 E_bond = 0.0710 E_angle = 5.0156
|
|
E_dihed = 1.5297 E_impro = 0.0000 E_vdwl = 816.5673
|
|
E_coul = 14647.7900 E_long = -19468.1268 Press = 1095.2505
|
|
Volume = 10923.0665
|
|
SHAKE stats (type/ave/delta) on step 229000
|
|
2 1.09006 3.31691e-06
|
|
4 0.945054 0
|
|
5 1.00006 8.41467e-06
|
|
6 109.47 0.000989102
|
|
---------------- Step 229000 ----- CPU = 615.9443 (sec) ----------------
|
|
TotEng = -3370.0647 KinEng = 660.1971 Temp = 304.7923
|
|
PotEng = -4030.2618 E_bond = 0.5455 E_angle = 4.4006
|
|
E_dihed = 1.5216 E_impro = 0.0000 E_vdwl = 769.9516
|
|
E_coul = 14660.7883 E_long = -19467.4694 Press = -317.4343
|
|
Volume = 11194.0484
|
|
SHAKE stats (type/ave/delta) on step 230000
|
|
2 1.09008 1.11228e-07
|
|
4 0.945072 0
|
|
5 1.00008 4.76482e-06
|
|
6 109.47 0.000356967
|
|
---------------- Step 230000 ----- CPU = 618.4952 (sec) ----------------
|
|
TotEng = -3341.7831 KinEng = 648.8817 Temp = 299.5684
|
|
PotEng = -3990.6648 E_bond = 0.6141 E_angle = 3.9122
|
|
E_dihed = 0.1521 E_impro = 0.0000 E_vdwl = 763.3805
|
|
E_coul = 14708.9253 E_long = -19467.6491 Press = -209.5786
|
|
Volume = 10991.0733
|
|
SHAKE stats (type/ave/delta) on step 231000
|
|
2 1.08997 5.38916e-07
|
|
4 0.944974 0
|
|
5 0.999973 6.02476e-06
|
|
6 109.47 0.000382779
|
|
---------------- Step 231000 ----- CPU = 621.1029 (sec) ----------------
|
|
TotEng = -3327.1757 KinEng = 681.5885 Temp = 314.6681
|
|
PotEng = -4008.7642 E_bond = 0.1636 E_angle = 3.9880
|
|
E_dihed = 1.7365 E_impro = 0.0000 E_vdwl = 755.6183
|
|
E_coul = 14698.9400 E_long = -19469.2106 Press = -134.2515
|
|
Volume = 10896.3068
|
|
SHAKE stats (type/ave/delta) on step 232000
|
|
2 1.09015 4.98292e-07
|
|
4 0.945133 0
|
|
5 1.00014 8.00365e-06
|
|
6 109.47 0.000598587
|
|
---------------- Step 232000 ----- CPU = 623.6889 (sec) ----------------
|
|
TotEng = -3348.4940 KinEng = 654.5935 Temp = 302.2054
|
|
PotEng = -4003.0875 E_bond = 1.1424 E_angle = 3.6183
|
|
E_dihed = 0.9453 E_impro = 0.0000 E_vdwl = 765.0590
|
|
E_coul = 14694.4828 E_long = -19468.3353 Press = -446.1057
|
|
Volume = 11104.2667
|
|
SHAKE stats (type/ave/delta) on step 233000
|
|
2 1.08994 2.35655e-07
|
|
4 0.944949 0
|
|
5 0.999947 5.68154e-06
|
|
6 109.47 0.000425296
|
|
---------------- Step 233000 ----- CPU = 626.2694 (sec) ----------------
|
|
TotEng = -3394.9963 KinEng = 642.5222 Temp = 296.6324
|
|
PotEng = -4037.5185 E_bond = 0.4295 E_angle = 4.5633
|
|
E_dihed = 1.2591 E_impro = 0.0000 E_vdwl = 781.1761
|
|
E_coul = 14642.8513 E_long = -19467.7979 Press = 83.2103
|
|
Volume = 10886.6012
|
|
SHAKE stats (type/ave/delta) on step 234000
|
|
2 1.09 2.05343e-07
|
|
4 0.944999 0
|
|
5 1 4.25239e-06
|
|
6 109.47 0.000433306
|
|
---------------- Step 234000 ----- CPU = 629.0445 (sec) ----------------
|
|
TotEng = -3330.5043 KinEng = 664.9481 Temp = 306.9857
|
|
PotEng = -3995.4524 E_bond = 0.5346 E_angle = 3.4311
|
|
E_dihed = 1.7601 E_impro = 0.0000 E_vdwl = 703.8232
|
|
E_coul = 14765.2862 E_long = -19470.2876 Press = -1197.9928
|
|
Volume = 11042.0246
|
|
SHAKE stats (type/ave/delta) on step 235000
|
|
2 1.09006 1.28514e-07
|
|
4 0.945055 0
|
|
5 1.00006 5.03206e-06
|
|
6 109.47 0.000401537
|
|
---------------- Step 235000 ----- CPU = 631.5995 (sec) ----------------
|
|
TotEng = -3393.6019 KinEng = 652.9632 Temp = 301.4527
|
|
PotEng = -4046.5651 E_bond = 0.3885 E_angle = 0.8629
|
|
E_dihed = 0.7350 E_impro = 0.0000 E_vdwl = 759.1928
|
|
E_coul = 14659.9409 E_long = -19467.6853 Press = -583.0797
|
|
Volume = 10884.1334
|
|
SHAKE stats (type/ave/delta) on step 236000
|
|
2 1.08999 3.67245e-06
|
|
4 0.944994 0
|
|
5 0.999994 1.16107e-05
|
|
6 109.47 0.000709662
|
|
---------------- Step 236000 ----- CPU = 634.2369 (sec) ----------------
|
|
TotEng = -3292.0675 KinEng = 721.7627 Temp = 333.2153
|
|
PotEng = -4013.8301 E_bond = 0.1058 E_angle = 4.2041
|
|
E_dihed = 0.2253 E_impro = 0.0000 E_vdwl = 773.4186
|
|
E_coul = 14675.3028 E_long = -19467.0868 Press = 387.0705
|
|
Volume = 10777.7717
|
|
SHAKE stats (type/ave/delta) on step 237000
|
|
2 1.08992 8.39902e-07
|
|
4 0.944933 1.44329e-15
|
|
5 0.999928 5.00199e-06
|
|
6 109.47 0.000557915
|
|
---------------- Step 237000 ----- CPU = 636.8423 (sec) ----------------
|
|
TotEng = -3337.1127 KinEng = 658.6866 Temp = 304.0950
|
|
PotEng = -3995.7994 E_bond = 0.5649 E_angle = 3.1222
|
|
E_dihed = 0.7044 E_impro = 0.0000 E_vdwl = 726.0077
|
|
E_coul = 14738.5814 E_long = -19464.7799 Press = -1078.7694
|
|
Volume = 11223.4574
|
|
SHAKE stats (type/ave/delta) on step 238000
|
|
2 1.09019 1.92606e-06
|
|
4 0.945169 0
|
|
5 1.00018 1.24342e-05
|
|
6 109.47 0.000894452
|
|
---------------- Step 238000 ----- CPU = 639.4780 (sec) ----------------
|
|
TotEng = -3315.1279 KinEng = 647.9838 Temp = 299.1539
|
|
PotEng = -3963.1117 E_bond = 0.0873 E_angle = 5.5372
|
|
E_dihed = 0.1828 E_impro = 0.0000 E_vdwl = 666.3467
|
|
E_coul = 14828.8604 E_long = -19464.1261 Press = -1882.9145
|
|
Volume = 11101.2374
|
|
SHAKE stats (type/ave/delta) on step 239000
|
|
2 1.08996 5.1579e-07
|
|
4 0.944965 0
|
|
5 0.999963 4.2785e-06
|
|
6 109.47 0.000405786
|
|
---------------- Step 239000 ----- CPU = 642.0577 (sec) ----------------
|
|
TotEng = -3302.9767 KinEng = 664.2812 Temp = 306.6779
|
|
PotEng = -3967.2580 E_bond = 0.5352 E_angle = 2.3681
|
|
E_dihed = 0.1870 E_impro = 0.0000 E_vdwl = 759.8247
|
|
E_coul = 14736.9833 E_long = -19467.1562 Press = -95.0582
|
|
Volume = 11183.9912
|
|
SHAKE stats (type/ave/delta) on step 240000
|
|
2 1.09002 5.20709e-07
|
|
4 0.945015 0
|
|
5 1.00002 9.81621e-06
|
|
6 109.47 0.000646743
|
|
---------------- Step 240000 ----- CPU = 644.6315 (sec) ----------------
|
|
TotEng = -3236.6109 KinEng = 676.8426 Temp = 312.4771
|
|
PotEng = -3913.4535 E_bond = 0.1872 E_angle = 3.3439
|
|
E_dihed = 0.9595 E_impro = 0.0000 E_vdwl = 735.4912
|
|
E_coul = 14812.8095 E_long = -19466.2449 Press = -47.3121
|
|
Volume = 11143.6595
|
|
SHAKE stats (type/ave/delta) on step 241000
|
|
2 1.08999 8.97565e-07
|
|
4 0.944989 0
|
|
5 0.999989 3.57566e-06
|
|
6 109.47 0.000421577
|
|
---------------- Step 241000 ----- CPU = 647.2723 (sec) ----------------
|
|
TotEng = -3314.9450 KinEng = 620.5925 Temp = 286.5082
|
|
PotEng = -3935.5375 E_bond = 1.0349 E_angle = 2.7084
|
|
E_dihed = 0.2621 E_impro = 0.0000 E_vdwl = 722.4434
|
|
E_coul = 14804.5475 E_long = -19466.5338 Press = -672.8406
|
|
Volume = 11029.3971
|
|
SHAKE stats (type/ave/delta) on step 242000
|
|
2 1.08991 6.20046e-07
|
|
4 0.944925 0
|
|
5 0.999921 6.81959e-06
|
|
6 109.47 0.000741078
|
|
---------------- Step 242000 ----- CPU = 649.8752 (sec) ----------------
|
|
TotEng = -3294.1399 KinEng = 691.9425 Temp = 319.4482
|
|
PotEng = -3986.0824 E_bond = 0.3558 E_angle = 4.1903
|
|
E_dihed = 0.3568 E_impro = 0.0000 E_vdwl = 757.7153
|
|
E_coul = 14719.7490 E_long = -19468.4496 Press = -176.8720
|
|
Volume = 11080.3086
|
|
SHAKE stats (type/ave/delta) on step 243000
|
|
2 1.08995 1.03365e-07
|
|
4 0.944956 0
|
|
5 0.999955 5.29986e-06
|
|
6 109.47 0.000400854
|
|
---------------- Step 243000 ----- CPU = 652.5116 (sec) ----------------
|
|
TotEng = -3323.6879 KinEng = 657.7494 Temp = 303.6623
|
|
PotEng = -3981.4373 E_bond = 0.9351 E_angle = 3.3501
|
|
E_dihed = 0.2409 E_impro = 0.0000 E_vdwl = 782.4130
|
|
E_coul = 14698.8124 E_long = -19467.1889 Press = 297.0195
|
|
Volume = 11097.9072
|
|
SHAKE stats (type/ave/delta) on step 244000
|
|
2 1.09007 8.13689e-08
|
|
4 0.945063 0
|
|
5 1.00007 3.58346e-06
|
|
6 109.47 0.000359596
|
|
---------------- Step 244000 ----- CPU = 655.2148 (sec) ----------------
|
|
TotEng = -3363.6602 KinEng = 647.4303 Temp = 298.8983
|
|
PotEng = -4011.0905 E_bond = 0.3205 E_angle = 5.2295
|
|
E_dihed = 0.8540 E_impro = 0.0000 E_vdwl = 737.9973
|
|
E_coul = 14710.1913 E_long = -19465.6832 Press = -1044.6856
|
|
Volume = 11121.9214
|
|
SHAKE stats (type/ave/delta) on step 245000
|
|
2 1.09005 8.7997e-07
|
|
4 0.94504 0
|
|
5 1.00004 4.02903e-06
|
|
6 109.47 0.000420061
|
|
---------------- Step 245000 ----- CPU = 657.9671 (sec) ----------------
|
|
TotEng = -3323.5984 KinEng = 690.3678 Temp = 318.7212
|
|
PotEng = -4013.9661 E_bond = 1.4334 E_angle = 3.9299
|
|
E_dihed = 0.3294 E_impro = 0.0000 E_vdwl = 734.5591
|
|
E_coul = 14713.5063 E_long = -19467.7243 Press = -681.5480
|
|
Volume = 10973.8017
|
|
SHAKE stats (type/ave/delta) on step 246000
|
|
2 1.09004 5.01637e-06
|
|
4 0.945037 0
|
|
5 1.00004 1.0806e-05
|
|
6 109.47 0.00096104
|
|
---------------- Step 246000 ----- CPU = 660.7127 (sec) ----------------
|
|
TotEng = -3363.3360 KinEng = 595.5272 Temp = 274.9363
|
|
PotEng = -3958.8632 E_bond = 0.1780 E_angle = 1.7397
|
|
E_dihed = 0.0813 E_impro = 0.0000 E_vdwl = 769.1726
|
|
E_coul = 14737.3987 E_long = -19467.4335 Press = -34.5614
|
|
Volume = 11053.9710
|
|
SHAKE stats (type/ave/delta) on step 247000
|
|
2 1.09008 1.91627e-06
|
|
4 0.945069 0
|
|
5 1.00007 6.39887e-06
|
|
6 109.47 0.000549178
|
|
---------------- Step 247000 ----- CPU = 663.4438 (sec) ----------------
|
|
TotEng = -3370.1830 KinEng = 654.0768 Temp = 301.9668
|
|
PotEng = -4024.2598 E_bond = 0.1506 E_angle = 1.8656
|
|
E_dihed = 0.4139 E_impro = 0.0000 E_vdwl = 765.1249
|
|
E_coul = 14673.4586 E_long = -19465.2734 Press = 219.7281
|
|
Volume = 10698.8275
|
|
SHAKE stats (type/ave/delta) on step 248000
|
|
2 1.09003 1.75292e-06
|
|
4 0.945024 0
|
|
5 1.00002 5.13932e-06
|
|
6 109.47 0.0005829
|
|
---------------- Step 248000 ----- CPU = 666.0632 (sec) ----------------
|
|
TotEng = -3348.7753 KinEng = 668.5599 Temp = 308.6532
|
|
PotEng = -4017.3352 E_bond = 0.3661 E_angle = 5.1019
|
|
E_dihed = 0.7517 E_impro = 0.0000 E_vdwl = 724.0487
|
|
E_coul = 14718.0526 E_long = -19465.6562 Press = -887.0027
|
|
Volume = 10950.9882
|
|
SHAKE stats (type/ave/delta) on step 249000
|
|
2 1.08983 1.90224e-06
|
|
4 0.944851 0
|
|
5 0.999843 5.42007e-06
|
|
6 109.47 0.00040812
|
|
---------------- Step 249000 ----- CPU = 668.7296 (sec) ----------------
|
|
TotEng = -3295.5055 KinEng = 637.3664 Temp = 294.2521
|
|
PotEng = -3932.8718 E_bond = 0.0865 E_angle = 3.1933
|
|
E_dihed = 1.6969 E_impro = 0.0000 E_vdwl = 768.0015
|
|
E_coul = 14761.0147 E_long = -19466.8647 Press = 617.2856
|
|
Volume = 11013.6990
|
|
SHAKE stats (type/ave/delta) on step 250000
|
|
2 1.09003 4.07105e-06
|
|
4 0.945021 0
|
|
5 1.00002 7.27306e-06
|
|
6 109.47 0.000738645
|
|
---------------- Step 250000 ----- CPU = 671.4016 (sec) ----------------
|
|
TotEng = -3347.0875 KinEng = 643.9324 Temp = 297.2834
|
|
PotEng = -3991.0199 E_bond = 0.4459 E_angle = 3.9489
|
|
E_dihed = 1.1038 E_impro = 0.0000 E_vdwl = 724.4420
|
|
E_coul = 14745.9949 E_long = -19466.9554 Press = -776.0568
|
|
Volume = 10899.5911
|
|
SHAKE stats (type/ave/delta) on step 251000
|
|
2 1.09004 1.31721e-07
|
|
4 0.945039 0
|
|
5 1.00004 3.74222e-06
|
|
6 109.47 0.000378259
|
|
---------------- Step 251000 ----- CPU = 674.0620 (sec) ----------------
|
|
TotEng = -3299.5434 KinEng = 681.1716 Temp = 314.4756
|
|
PotEng = -3980.7150 E_bond = 0.2574 E_angle = 3.6882
|
|
E_dihed = 1.3034 E_impro = 0.0000 E_vdwl = 758.0551
|
|
E_coul = 14723.0306 E_long = -19467.0497 Press = 314.0372
|
|
Volume = 10843.2929
|
|
SHAKE stats (type/ave/delta) on step 252000
|
|
2 1.08998 1.75428e-06
|
|
4 0.944979 0
|
|
5 0.999979 5.82222e-06
|
|
6 109.47 0.000468242
|
|
---------------- Step 252000 ----- CPU = 676.7347 (sec) ----------------
|
|
TotEng = -3393.4966 KinEng = 625.8838 Temp = 288.9510
|
|
PotEng = -4019.3804 E_bond = 0.9510 E_angle = 4.3565
|
|
E_dihed = 0.7283 E_impro = 0.0000 E_vdwl = 765.6357
|
|
E_coul = 14676.6379 E_long = -19467.6898 Press = -146.7503
|
|
Volume = 10808.9560
|
|
SHAKE stats (type/ave/delta) on step 253000
|
|
2 1.09008 1.1738e-06
|
|
4 0.945068 0
|
|
5 1.00007 6.50896e-06
|
|
6 109.47 0.000504597
|
|
---------------- Step 253000 ----- CPU = 679.4404 (sec) ----------------
|
|
TotEng = -3325.8870 KinEng = 646.1893 Temp = 298.3254
|
|
PotEng = -3972.0763 E_bond = 1.1996 E_angle = 2.6083
|
|
E_dihed = 0.0628 E_impro = 0.0000 E_vdwl = 794.3319
|
|
E_coul = 14695.7824 E_long = -19466.0612 Press = 993.0766
|
|
Volume = 10845.0208
|
|
SHAKE stats (type/ave/delta) on step 254000
|
|
2 1.09007 1.55759e-06
|
|
4 0.945062 0
|
|
5 1.00007 5.89268e-06
|
|
6 109.47 0.000501876
|
|
---------------- Step 254000 ----- CPU = 682.2364 (sec) ----------------
|
|
TotEng = -3304.4248 KinEng = 669.6445 Temp = 309.1539
|
|
PotEng = -3974.0693 E_bond = 0.1702 E_angle = 3.2362
|
|
E_dihed = 0.7609 E_impro = 0.0000 E_vdwl = 739.7158
|
|
E_coul = 14745.2310 E_long = -19463.1833 Press = -306.1799
|
|
Volume = 11004.1649
|
|
SHAKE stats (type/ave/delta) on step 255000
|
|
2 1.08994 5.86126e-07
|
|
4 0.944949 0
|
|
5 0.999949 1.07951e-05
|
|
6 109.47 0.000725639
|
|
---------------- Step 255000 ----- CPU = 684.9757 (sec) ----------------
|
|
TotEng = -3340.6187 KinEng = 674.6312 Temp = 311.4561
|
|
PotEng = -4015.2499 E_bond = 0.4071 E_angle = 2.5710
|
|
E_dihed = 0.3564 E_impro = 0.0000 E_vdwl = 787.1352
|
|
E_coul = 14657.7338 E_long = -19463.4534 Press = 553.0146
|
|
Volume = 10874.3146
|
|
SHAKE stats (type/ave/delta) on step 256000
|
|
2 1.09013 9.17367e-07
|
|
4 0.945115 0
|
|
5 1.00012 5.98639e-06
|
|
6 109.47 0.000513153
|
|
---------------- Step 256000 ----- CPU = 687.8070 (sec) ----------------
|
|
TotEng = -3391.4493 KinEng = 629.2004 Temp = 290.4821
|
|
PotEng = -4020.6497 E_bond = 0.2760 E_angle = 4.6743
|
|
E_dihed = 0.4471 E_impro = 0.0000 E_vdwl = 792.3695
|
|
E_coul = 14649.6403 E_long = -19468.0568 Press = -30.9467
|
|
Volume = 11084.4227
|
|
SHAKE stats (type/ave/delta) on step 257000
|
|
2 1.08988 9.72828e-07
|
|
4 0.944899 7.77156e-16
|
|
5 0.999895 7.04297e-06
|
|
6 109.47 0.000674256
|
|
---------------- Step 257000 ----- CPU = 690.5688 (sec) ----------------
|
|
TotEng = -3381.6644 KinEng = 643.9354 Temp = 297.2848
|
|
PotEng = -4025.5998 E_bond = 0.2290 E_angle = 3.8255
|
|
E_dihed = 0.3087 E_impro = 0.0000 E_vdwl = 763.8284
|
|
E_coul = 14673.0214 E_long = -19466.8128 Press = 124.4765
|
|
Volume = 10739.9137
|
|
SHAKE stats (type/ave/delta) on step 258000
|
|
2 1.09004 3.61449e-06
|
|
4 0.945034 0
|
|
5 1.00004 1.03392e-05
|
|
6 109.47 0.000992653
|
|
---------------- Step 258000 ----- CPU = 693.2343 (sec) ----------------
|
|
TotEng = -3290.1162 KinEng = 636.9455 Temp = 294.0578
|
|
PotEng = -3927.0616 E_bond = 0.1724 E_angle = 3.9196
|
|
E_dihed = 1.0013 E_impro = 0.0000 E_vdwl = 778.0845
|
|
E_coul = 14756.4775 E_long = -19466.7169 Press = 793.6230
|
|
Volume = 10834.2903
|
|
SHAKE stats (type/ave/delta) on step 259000
|
|
2 1.08999 1.76537e-06
|
|
4 0.944994 0
|
|
5 0.999995 7.22404e-06
|
|
6 109.47 0.000622219
|
|
---------------- Step 259000 ----- CPU = 695.8607 (sec) ----------------
|
|
TotEng = -3400.7785 KinEng = 622.4970 Temp = 287.3874
|
|
PotEng = -4023.2755 E_bond = 0.3374 E_angle = 3.7111
|
|
E_dihed = 0.4277 E_impro = 0.0000 E_vdwl = 766.0976
|
|
E_coul = 14671.8199 E_long = -19465.6691 Press = -355.0966
|
|
Volume = 11104.9770
|
|
SHAKE stats (type/ave/delta) on step 260000
|
|
2 1.09006 4.17278e-07
|
|
4 0.945052 0
|
|
5 1.00005 4.23791e-06
|
|
6 109.47 0.000388617
|
|
---------------- Step 260000 ----- CPU = 698.4893 (sec) ----------------
|
|
TotEng = -3331.8772 KinEng = 648.1879 Temp = 299.2481
|
|
PotEng = -3980.0651 E_bond = 0.3913 E_angle = 1.7957
|
|
E_dihed = 1.1693 E_impro = 0.0000 E_vdwl = 808.4979
|
|
E_coul = 14676.8647 E_long = -19468.7841 Press = 508.7380
|
|
Volume = 11248.9891
|
|
SHAKE stats (type/ave/delta) on step 261000
|
|
2 1.08996 2.23005e-06
|
|
4 0.944967 0
|
|
5 0.999963 7.86543e-06
|
|
6 109.47 0.000846253
|
|
---------------- Step 261000 ----- CPU = 701.1432 (sec) ----------------
|
|
TotEng = -3329.4825 KinEng = 620.7113 Temp = 286.5630
|
|
PotEng = -3950.1937 E_bond = 0.1841 E_angle = 3.6333
|
|
E_dihed = 0.2652 E_impro = 0.0000 E_vdwl = 793.4995
|
|
E_coul = 14716.1843 E_long = -19463.9600 Press = 978.7435
|
|
Volume = 10892.9312
|
|
SHAKE stats (type/ave/delta) on step 262000
|
|
2 1.09014 1.61345e-06
|
|
4 0.945125 0
|
|
5 1.00013 9.80124e-06
|
|
6 109.47 0.000948671
|
|
---------------- Step 262000 ----- CPU = 703.9044 (sec) ----------------
|
|
TotEng = -3335.0580 KinEng = 643.8550 Temp = 297.2477
|
|
PotEng = -3978.9129 E_bond = 0.6034 E_angle = 3.6562
|
|
E_dihed = 1.0251 E_impro = 0.0000 E_vdwl = 756.0415
|
|
E_coul = 14726.6528 E_long = -19466.8920 Press = 119.7351
|
|
Volume = 10770.8871
|
|
SHAKE stats (type/ave/delta) on step 263000
|
|
2 1.09006 8.3565e-07
|
|
4 0.945054 0
|
|
5 1.00006 6.99356e-06
|
|
6 109.47 0.00065543
|
|
---------------- Step 263000 ----- CPU = 706.6707 (sec) ----------------
|
|
TotEng = -3364.4177 KinEng = 658.1202 Temp = 303.8335
|
|
PotEng = -4022.5379 E_bond = 0.7456 E_angle = 3.5351
|
|
E_dihed = 0.5190 E_impro = 0.0000 E_vdwl = 809.7308
|
|
E_coul = 14631.0712 E_long = -19468.1396 Press = 1243.1136
|
|
Volume = 10736.7386
|
|
SHAKE stats (type/ave/delta) on step 264000
|
|
2 1.09005 8.77001e-07
|
|
4 0.945042 0
|
|
5 1.00004 4.02922e-06
|
|
6 109.47 0.000493662
|
|
---------------- Step 264000 ----- CPU = 709.4249 (sec) ----------------
|
|
TotEng = -3345.6580 KinEng = 658.1149 Temp = 303.8310
|
|
PotEng = -4003.7728 E_bond = 1.0694 E_angle = 2.0251
|
|
E_dihed = 1.2478 E_impro = 0.0000 E_vdwl = 780.3704
|
|
E_coul = 14679.0417 E_long = -19467.5272 Press = 454.3975
|
|
Volume = 10731.5711
|
|
SHAKE stats (type/ave/delta) on step 265000
|
|
2 1.08994 2.01408e-07
|
|
4 0.944945 0
|
|
5 0.999942 4.97941e-06
|
|
6 109.47 0.000462758
|
|
---------------- Step 265000 ----- CPU = 712.0435 (sec) ----------------
|
|
TotEng = -3340.5422 KinEng = 667.7759 Temp = 308.2912
|
|
PotEng = -4008.3181 E_bond = 0.7588 E_angle = 4.1427
|
|
E_dihed = 0.4741 E_impro = 0.0000 E_vdwl = 728.1360
|
|
E_coul = 14726.0913 E_long = -19467.9210 Press = -990.7442
|
|
Volume = 11092.9105
|
|
SHAKE stats (type/ave/delta) on step 266000
|
|
2 1.09013 1.87664e-06
|
|
4 0.945115 0
|
|
5 1.00012 1.34499e-05
|
|
6 109.47 0.00122751
|
|
---------------- Step 266000 ----- CPU = 714.6722 (sec) ----------------
|
|
TotEng = -3361.1450 KinEng = 636.4886 Temp = 293.8469
|
|
PotEng = -3997.6336 E_bond = 0.9045 E_angle = 3.8035
|
|
E_dihed = 1.5311 E_impro = 0.0000 E_vdwl = 766.1247
|
|
E_coul = 14697.9197 E_long = -19467.9171 Press = -386.4924
|
|
Volume = 11010.5414
|
|
SHAKE stats (type/ave/delta) on step 267000
|
|
2 1.09002 2.5709e-06
|
|
4 0.945018 0
|
|
5 1.00002 8.47409e-06
|
|
6 109.47 0.000924714
|
|
---------------- Step 267000 ----- CPU = 717.3856 (sec) ----------------
|
|
TotEng = -3352.3445 KinEng = 625.4022 Temp = 288.7286
|
|
PotEng = -3977.7467 E_bond = 0.2339 E_angle = 4.3636
|
|
E_dihed = 0.2207 E_impro = 0.0000 E_vdwl = 736.9602
|
|
E_coul = 14744.8822 E_long = -19464.4074 Press = -437.3863
|
|
Volume = 10972.7592
|
|
SHAKE stats (type/ave/delta) on step 268000
|
|
2 1.09017 9.09467e-07
|
|
4 0.945144 0
|
|
5 1.00015 7.15373e-06
|
|
6 109.47 0.000602618
|
|
---------------- Step 268000 ----- CPU = 720.2942 (sec) ----------------
|
|
TotEng = -3373.0781 KinEng = 638.4938 Temp = 294.7726
|
|
PotEng = -4011.5719 E_bond = 0.1123 E_angle = 3.6663
|
|
E_dihed = 0.1072 E_impro = 0.0000 E_vdwl = 761.4509
|
|
E_coul = 14688.1721 E_long = -19465.0808 Press = -140.2000
|
|
Volume = 10947.1092
|
|
SHAKE stats (type/ave/delta) on step 269000
|
|
2 1.08984 2.52939e-06
|
|
4 0.944857 0
|
|
5 0.99985 9.00628e-06
|
|
6 109.47 0.000691991
|
|
---------------- Step 269000 ----- CPU = 723.0684 (sec) ----------------
|
|
TotEng = -3359.4191 KinEng = 660.6600 Temp = 305.0061
|
|
PotEng = -4020.0791 E_bond = 0.1997 E_angle = 5.5705
|
|
E_dihed = 0.8705 E_impro = 0.0000 E_vdwl = 749.8439
|
|
E_coul = 14692.1354 E_long = -19468.6991 Press = -605.3184
|
|
Volume = 11079.0607
|
|
SHAKE stats (type/ave/delta) on step 270000
|
|
2 1.08985 1.79225e-06
|
|
4 0.94487 0
|
|
5 0.999864 9.15837e-06
|
|
6 109.47 0.00125048
|
|
---------------- Step 270000 ----- CPU = 725.8850 (sec) ----------------
|
|
TotEng = -3343.6828 KinEng = 615.8837 Temp = 284.3342
|
|
PotEng = -3959.5665 E_bond = 0.2107 E_angle = 9.1305
|
|
E_dihed = 1.4668 E_impro = 0.0000 E_vdwl = 731.0990
|
|
E_coul = 14766.4182 E_long = -19467.8916 Press = -262.5691
|
|
Volume = 10825.6242
|
|
SHAKE stats (type/ave/delta) on step 271000
|
|
2 1.09005 1.1363e-06
|
|
4 0.945041 0
|
|
5 1.00005 5.10002e-06
|
|
6 109.47 0.000604025
|
|
---------------- Step 271000 ----- CPU = 728.6556 (sec) ----------------
|
|
TotEng = -3357.3520 KinEng = 656.9789 Temp = 303.3066
|
|
PotEng = -4014.3309 E_bond = 0.1789 E_angle = 5.8188
|
|
E_dihed = 1.1268 E_impro = 0.0000 E_vdwl = 748.6881
|
|
E_coul = 14694.5345 E_long = -19464.6780 Press = -118.6830
|
|
Volume = 10737.8059
|
|
SHAKE stats (type/ave/delta) on step 272000
|
|
2 1.08997 9.02854e-07
|
|
4 0.944974 0
|
|
5 0.999973 5.15674e-06
|
|
6 109.47 0.000454581
|
|
---------------- Step 272000 ----- CPU = 731.4234 (sec) ----------------
|
|
TotEng = -3360.3831 KinEng = 650.6625 Temp = 300.3905
|
|
PotEng = -4011.0456 E_bond = 1.1133 E_angle = 5.3289
|
|
E_dihed = 2.3765 E_impro = 0.0000 E_vdwl = 778.0800
|
|
E_coul = 14672.2455 E_long = -19470.1898 Press = 32.7682
|
|
Volume = 10966.5117
|
|
SHAKE stats (type/ave/delta) on step 273000
|
|
2 1.09018 2.81664e-06
|
|
4 0.945152 0
|
|
5 1.00016 1.30507e-05
|
|
6 109.47 0.00097847
|
|
---------------- Step 273000 ----- CPU = 734.2500 (sec) ----------------
|
|
TotEng = -3342.4875 KinEng = 629.4562 Temp = 290.6002
|
|
PotEng = -3971.9437 E_bond = 0.7579 E_angle = 5.5805
|
|
E_dihed = 1.5364 E_impro = 0.0000 E_vdwl = 758.0389
|
|
E_coul = 14728.0880 E_long = -19465.9454 Press = -17.2498
|
|
Volume = 10918.5848
|
|
SHAKE stats (type/ave/delta) on step 274000
|
|
2 1.09001 8.60735e-07
|
|
4 0.945011 0
|
|
5 1.00001 4.64399e-06
|
|
6 109.47 0.00039836
|
|
---------------- Step 274000 ----- CPU = 737.0115 (sec) ----------------
|
|
TotEng = -3361.8040 KinEng = 638.5526 Temp = 294.7998
|
|
PotEng = -4000.3566 E_bond = 0.8739 E_angle = 2.9806
|
|
E_dihed = 0.4789 E_impro = 0.0000 E_vdwl = 761.9475
|
|
E_coul = 14700.6897 E_long = -19467.3272 Press = -252.2517
|
|
Volume = 11061.8522
|
|
SHAKE stats (type/ave/delta) on step 275000
|
|
2 1.08994 3.36243e-07
|
|
4 0.944951 0
|
|
5 0.999949 3.6803e-06
|
|
6 109.47 0.000347073
|
|
---------------- Step 275000 ----- CPU = 739.7768 (sec) ----------------
|
|
TotEng = -3373.5809 KinEng = 641.9660 Temp = 296.3756
|
|
PotEng = -4015.5468 E_bond = 0.3754 E_angle = 4.9309
|
|
E_dihed = 0.4374 E_impro = 0.0000 E_vdwl = 772.0659
|
|
E_coul = 14674.7980 E_long = -19468.1544 Press = 167.4853
|
|
Volume = 10932.5194
|
|
SHAKE stats (type/ave/delta) on step 276000
|
|
2 1.09017 1.36317e-06
|
|
4 0.945147 0
|
|
5 1.00016 8.92831e-06
|
|
6 109.47 0.000727203
|
|
---------------- Step 276000 ----- CPU = 742.5612 (sec) ----------------
|
|
TotEng = -3358.3586 KinEng = 623.4885 Temp = 287.8451
|
|
PotEng = -3981.8471 E_bond = 0.0590 E_angle = 1.6262
|
|
E_dihed = 0.0564 E_impro = 0.0000 E_vdwl = 718.6967
|
|
E_coul = 14765.5492 E_long = -19467.8345 Press = -811.1634
|
|
Volume = 10900.3638
|
|
SHAKE stats (type/ave/delta) on step 277000
|
|
2 1.08997 2.3169e-07
|
|
4 0.944975 0
|
|
5 0.999974 4.60995e-06
|
|
6 109.47 0.000359521
|
|
---------------- Step 277000 ----- CPU = 745.3822 (sec) ----------------
|
|
TotEng = -3363.4324 KinEng = 669.9738 Temp = 309.3060
|
|
PotEng = -4033.4062 E_bond = 0.0075 E_angle = 5.3172
|
|
E_dihed = 0.4104 E_impro = 0.0000 E_vdwl = 831.7558
|
|
E_coul = 14599.6473 E_long = -19470.5444 Press = 1048.5948
|
|
Volume = 10847.9912
|
|
SHAKE stats (type/ave/delta) on step 278000
|
|
2 1.09007 6.14701e-07
|
|
4 0.945058 0
|
|
5 1.00006 5.43171e-06
|
|
6 109.47 0.000426332
|
|
---------------- Step 278000 ----- CPU = 748.3060 (sec) ----------------
|
|
TotEng = -3397.0947 KinEng = 631.5074 Temp = 291.5472
|
|
PotEng = -4028.6021 E_bond = 0.3787 E_angle = 4.1999
|
|
E_dihed = 1.8026 E_impro = 0.0000 E_vdwl = 795.7018
|
|
E_coul = 14634.1917 E_long = -19464.8768 Press = 143.0297
|
|
Volume = 11041.0544
|
|
SHAKE stats (type/ave/delta) on step 279000
|
|
2 1.08997 6.21618e-07
|
|
4 0.944973 0
|
|
5 0.999973 4.68705e-06
|
|
6 109.47 0.000398472
|
|
---------------- Step 279000 ----- CPU = 751.1415 (sec) ----------------
|
|
TotEng = -3353.3999 KinEng = 644.4440 Temp = 297.5196
|
|
PotEng = -3997.8439 E_bond = 1.0036 E_angle = 3.1846
|
|
E_dihed = 0.3872 E_impro = 0.0000 E_vdwl = 770.1691
|
|
E_coul = 14695.1140 E_long = -19467.7025 Press = -348.9467
|
|
Volume = 11096.6993
|
|
SHAKE stats (type/ave/delta) on step 280000
|
|
2 1.09009 1.30851e-06
|
|
4 0.945075 0
|
|
5 1.00008 4.4823e-06
|
|
6 109.47 0.000399817
|
|
---------------- Step 280000 ----- CPU = 753.8649 (sec) ----------------
|
|
TotEng = -3371.3134 KinEng = 662.2553 Temp = 305.7426
|
|
PotEng = -4033.5687 E_bond = 0.3611 E_angle = 3.1290
|
|
E_dihed = 1.0872 E_impro = 0.0000 E_vdwl = 731.9330
|
|
E_coul = 14698.7568 E_long = -19468.8357 Press = -675.8870
|
|
Volume = 10842.0508
|
|
SHAKE stats (type/ave/delta) on step 281000
|
|
2 1.09001 3.705e-06
|
|
4 0.945007 0
|
|
5 1.00001 1.21085e-05
|
|
6 109.47 0.000861213
|
|
---------------- Step 281000 ----- CPU = 756.5798 (sec) ----------------
|
|
TotEng = -3318.3606 KinEng = 640.4917 Temp = 295.6950
|
|
PotEng = -3958.8523 E_bond = 0.9266 E_angle = 2.9606
|
|
E_dihed = 1.2167 E_impro = 0.0000 E_vdwl = 741.4757
|
|
E_coul = 14761.3046 E_long = -19466.7366 Press = -345.4065
|
|
Volume = 11165.2432
|
|
SHAKE stats (type/ave/delta) on step 282000
|
|
2 1.08995 4.29463e-06
|
|
4 0.944959 0
|
|
5 0.999958 1.0555e-05
|
|
6 109.47 0.000732631
|
|
---------------- Step 282000 ----- CPU = 759.2620 (sec) ----------------
|
|
TotEng = -3310.2978 KinEng = 654.4669 Temp = 302.1469
|
|
PotEng = -3964.7647 E_bond = 0.1232 E_angle = 2.9271
|
|
E_dihed = 0.3445 E_impro = 0.0000 E_vdwl = 735.2245
|
|
E_coul = 14764.3511 E_long = -19467.7351 Press = -487.0142
|
|
Volume = 11212.6749
|
|
SHAKE stats (type/ave/delta) on step 283000
|
|
2 1.0901 1.29645e-06
|
|
4 0.945085 0
|
|
5 1.00009 6.89305e-06
|
|
6 109.47 0.000600097
|
|
---------------- Step 283000 ----- CPU = 761.8724 (sec) ----------------
|
|
TotEng = -3393.9934 KinEng = 653.5070 Temp = 301.7038
|
|
PotEng = -4047.5005 E_bond = 0.8398 E_angle = 3.3526
|
|
E_dihed = 0.1376 E_impro = 0.0000 E_vdwl = 769.2138
|
|
E_coul = 14645.2356 E_long = -19466.2798 Press = -372.5620
|
|
Volume = 10977.4505
|
|
SHAKE stats (type/ave/delta) on step 284000
|
|
2 1.08995 2.36362e-06
|
|
4 0.944957 0
|
|
5 0.999955 8.85618e-06
|
|
6 109.47 0.000890807
|
|
---------------- Step 284000 ----- CPU = 764.4926 (sec) ----------------
|
|
TotEng = -3392.2245 KinEng = 630.8394 Temp = 291.2388
|
|
PotEng = -4023.0639 E_bond = 0.6194 E_angle = 3.0037
|
|
E_dihed = 0.2411 E_impro = 0.0000 E_vdwl = 827.0365
|
|
E_coul = 14611.1794 E_long = -19465.1440 Press = 557.7695
|
|
Volume = 11146.7392
|
|
SHAKE stats (type/ave/delta) on step 285000
|
|
2 1.09005 4.24467e-07
|
|
4 0.945046 6.66134e-16
|
|
5 1.00005 3.38401e-06
|
|
6 109.47 0.000361416
|
|
---------------- Step 285000 ----- CPU = 767.1444 (sec) ----------------
|
|
TotEng = -3301.4914 KinEng = 670.3312 Temp = 309.4709
|
|
PotEng = -3971.8226 E_bond = 0.2513 E_angle = 1.8412
|
|
E_dihed = 0.1133 E_impro = 0.0000 E_vdwl = 738.1484
|
|
E_coul = 14753.6945 E_long = -19465.8713 Press = -649.9298
|
|
Volume = 11119.7265
|
|
SHAKE stats (type/ave/delta) on step 286000
|
|
2 1.08997 1.65473e-06
|
|
4 0.944972 0
|
|
5 0.999973 9.76038e-06
|
|
6 109.47 0.00100574
|
|
---------------- Step 286000 ----- CPU = 769.7576 (sec) ----------------
|
|
TotEng = -3344.0196 KinEng = 637.5536 Temp = 294.3385
|
|
PotEng = -3981.5731 E_bond = 1.1717 E_angle = 4.0124
|
|
E_dihed = 0.4956 E_impro = 0.0000 E_vdwl = 787.7389
|
|
E_coul = 14692.6952 E_long = -19467.6869 Press = 49.3439
|
|
Volume = 11365.8506
|
|
SHAKE stats (type/ave/delta) on step 287000
|
|
2 1.08998 1.22002e-06
|
|
4 0.94498 0
|
|
5 0.999979 4.55363e-06
|
|
6 109.47 0.000455535
|
|
---------------- Step 287000 ----- CPU = 772.3861 (sec) ----------------
|
|
TotEng = -3344.9420 KinEng = 635.3856 Temp = 293.3376
|
|
PotEng = -3980.3276 E_bond = 0.9294 E_angle = 4.3169
|
|
E_dihed = 0.7955 E_impro = 0.0000 E_vdwl = 746.0947
|
|
E_coul = 14733.6368 E_long = -19466.1010 Press = -763.8749
|
|
Volume = 11215.7402
|
|
SHAKE stats (type/ave/delta) on step 288000
|
|
2 1.09012 4.32156e-06
|
|
4 0.945105 0
|
|
5 1.00011 1.10271e-05
|
|
6 109.47 0.000972008
|
|
---------------- Step 288000 ----- CPU = 775.0555 (sec) ----------------
|
|
TotEng = -3323.0235 KinEng = 654.6329 Temp = 302.2235
|
|
PotEng = -3977.6564 E_bond = 0.2770 E_angle = 3.9297
|
|
E_dihed = 1.9235 E_impro = 0.0000 E_vdwl = 729.7368
|
|
E_coul = 14754.3965 E_long = -19467.9198 Press = -362.9016
|
|
Volume = 10969.7055
|
|
SHAKE stats (type/ave/delta) on step 289000
|
|
2 1.08998 3.14188e-06
|
|
4 0.944978 0
|
|
5 0.999979 1.28959e-05
|
|
6 109.47 0.000860573
|
|
---------------- Step 289000 ----- CPU = 777.7498 (sec) ----------------
|
|
TotEng = -3314.0940 KinEng = 684.2477 Temp = 315.8958
|
|
PotEng = -3998.3418 E_bond = 0.3556 E_angle = 4.3175
|
|
E_dihed = 0.6498 E_impro = 0.0000 E_vdwl = 779.0146
|
|
E_coul = 14685.6107 E_long = -19468.2899 Press = -45.3518
|
|
Volume = 11185.5029
|
|
SHAKE stats (type/ave/delta) on step 290000
|
|
2 1.08984 1.98984e-06
|
|
4 0.944862 0
|
|
5 0.999855 7.68486e-06
|
|
6 109.47 0.000548664
|
|
---------------- Step 290000 ----- CPU = 780.4802 (sec) ----------------
|
|
TotEng = -3312.1311 KinEng = 683.9020 Temp = 315.7362
|
|
PotEng = -3996.0331 E_bond = 1.2764 E_angle = 2.7639
|
|
E_dihed = 0.3200 E_impro = 0.0000 E_vdwl = 737.9018
|
|
E_coul = 14731.2834 E_long = -19469.5786 Press = -593.3444
|
|
Volume = 11025.5012
|
|
SHAKE stats (type/ave/delta) on step 291000
|
|
2 1.09005 1.83644e-06
|
|
4 0.945043 0
|
|
5 1.00005 1.19333e-05
|
|
6 109.47 0.00106626
|
|
---------------- Step 291000 ----- CPU = 783.1570 (sec) ----------------
|
|
TotEng = -3382.3212 KinEng = 643.2466 Temp = 296.9668
|
|
PotEng = -4025.5678 E_bond = 0.0182 E_angle = 5.2493
|
|
E_dihed = 0.2140 E_impro = 0.0000 E_vdwl = 804.4825
|
|
E_coul = 14631.2001 E_long = -19466.7320 Press = 515.1207
|
|
Volume = 10947.7656
|
|
SHAKE stats (type/ave/delta) on step 292000
|
|
2 1.08998 9.83475e-07
|
|
4 0.944981 1.66533e-15
|
|
5 0.999981 5.59351e-06
|
|
6 109.47 0.000503541
|
|
---------------- Step 292000 ----- CPU = 785.7856 (sec) ----------------
|
|
TotEng = -3306.9800 KinEng = 671.7979 Temp = 310.1481
|
|
PotEng = -3978.7779 E_bond = 1.4680 E_angle = 4.0246
|
|
E_dihed = 0.1022 E_impro = 0.0000 E_vdwl = 718.3704
|
|
E_coul = 14763.7233 E_long = -19466.4663 Press = -931.4953
|
|
Volume = 11110.0906
|
|
SHAKE stats (type/ave/delta) on step 293000
|
|
2 1.08998 1.04797e-06
|
|
4 0.944983 0
|
|
5 0.999982 5.02468e-06
|
|
6 109.47 0.000443758
|
|
---------------- Step 293000 ----- CPU = 788.4501 (sec) ----------------
|
|
TotEng = -3353.8929 KinEng = 622.4895 Temp = 287.3840
|
|
PotEng = -3976.3824 E_bond = 1.3442 E_angle = 3.8652
|
|
E_dihed = 0.2222 E_impro = 0.0000 E_vdwl = 780.0892
|
|
E_coul = 14707.0796 E_long = -19468.9829 Press = 126.9393
|
|
Volume = 11148.2153
|
|
SHAKE stats (type/ave/delta) on step 294000
|
|
2 1.09001 2.18592e-06
|
|
4 0.945013 0
|
|
5 1.00001 5.97579e-06
|
|
6 109.47 0.000514392
|
|
---------------- Step 294000 ----- CPU = 791.1680 (sec) ----------------
|
|
TotEng = -3387.9983 KinEng = 635.3425 Temp = 293.3178
|
|
PotEng = -4023.3407 E_bond = 0.2836 E_angle = 3.0965
|
|
E_dihed = 0.4065 E_impro = 0.0000 E_vdwl = 746.5758
|
|
E_coul = 14692.9385 E_long = -19466.6416 Press = -565.1921
|
|
Volume = 10798.9917
|
|
SHAKE stats (type/ave/delta) on step 295000
|
|
2 1.08987 6.1372e-07
|
|
4 0.944889 0
|
|
5 0.999883 5.38779e-06
|
|
6 109.47 0.000542795
|
|
---------------- Step 295000 ----- CPU = 793.8342 (sec) ----------------
|
|
TotEng = -3319.0698 KinEng = 683.8399 Temp = 315.7075
|
|
PotEng = -4002.9097 E_bond = 0.7392 E_angle = 4.7685
|
|
E_dihed = 0.1363 E_impro = 0.0000 E_vdwl = 790.1564
|
|
E_coul = 14667.8856 E_long = -19466.5957 Press = 387.6460
|
|
Volume = 11088.1227
|
|
SHAKE stats (type/ave/delta) on step 296000
|
|
2 1.09008 1.89928e-06
|
|
4 0.945068 0
|
|
5 1.00007 7.47172e-06
|
|
6 109.47 0.000767214
|
|
---------------- Step 296000 ----- CPU = 796.4908 (sec) ----------------
|
|
TotEng = -3372.4949 KinEng = 634.9089 Temp = 293.1176
|
|
PotEng = -4007.4038 E_bond = 0.3766 E_angle = 5.1532
|
|
E_dihed = 1.3527 E_impro = 0.0000 E_vdwl = 776.3438
|
|
E_coul = 14678.9871 E_long = -19469.6173 Press = 221.1397
|
|
Volume = 10880.7130
|
|
SHAKE stats (type/ave/delta) on step 297000
|
|
2 1.09008 6.45924e-08
|
|
4 0.945069 0
|
|
5 1.00007 3.97239e-06
|
|
6 109.47 0.000394147
|
|
---------------- Step 297000 ----- CPU = 799.1810 (sec) ----------------
|
|
TotEng = -3348.7502 KinEng = 684.0773 Temp = 315.8171
|
|
PotEng = -4032.8275 E_bond = 1.2460 E_angle = 2.1495
|
|
E_dihed = 2.6071 E_impro = 0.0000 E_vdwl = 790.0992
|
|
E_coul = 14639.2673 E_long = -19468.1966 Press = 382.6661
|
|
Volume = 10727.7255
|
|
SHAKE stats (type/ave/delta) on step 298000
|
|
2 1.09013 8.07614e-07
|
|
4 0.945117 0
|
|
5 1.00012 4.4562e-06
|
|
6 109.47 0.000452125
|
|
---------------- Step 298000 ----- CPU = 801.9306 (sec) ----------------
|
|
TotEng = -3292.7168 KinEng = 685.0707 Temp = 316.2757
|
|
PotEng = -3977.7875 E_bond = 0.6519 E_angle = 4.8536
|
|
E_dihed = 0.5445 E_impro = 0.0000 E_vdwl = 805.0959
|
|
E_coul = 14679.6370 E_long = -19468.5703 Press = 985.7489
|
|
Volume = 10922.5480
|
|
SHAKE stats (type/ave/delta) on step 299000
|
|
2 1.09002 3.28502e-07
|
|
4 0.945015 0
|
|
5 1.00002 5.37414e-06
|
|
6 109.47 0.000469684
|
|
---------------- Step 299000 ----- CPU = 804.6426 (sec) ----------------
|
|
TotEng = -3368.2734 KinEng = 651.7153 Temp = 300.8766
|
|
PotEng = -4019.9887 E_bond = 1.0926 E_angle = 3.9306
|
|
E_dihed = 0.8368 E_impro = 0.0000 E_vdwl = 753.0281
|
|
E_coul = 14690.9918 E_long = -19469.8688 Press = -755.5908
|
|
Volume = 11019.2643
|
|
SHAKE stats (type/ave/delta) on step 300000
|
|
2 1.09002 1.62211e-06
|
|
4 0.945017 0
|
|
5 1.00002 6.66676e-06
|
|
6 109.47 0.000568417
|
|
---------------- Step 300000 ----- CPU = 807.3841 (sec) ----------------
|
|
TotEng = -3307.7839 KinEng = 676.5439 Temp = 312.3392
|
|
PotEng = -3984.3278 E_bond = 0.0792 E_angle = 2.8471
|
|
E_dihed = 0.5942 E_impro = 0.0000 E_vdwl = 736.4172
|
|
E_coul = 14744.4561 E_long = -19468.7215 Press = -421.0051
|
|
Volume = 11035.3745
|
|
SHAKE stats (type/ave/delta) on step 301000
|
|
2 1.09001 3.37521e-06
|
|
4 0.945006 0
|
|
5 1.00001 8.17617e-06
|
|
6 109.47 0.000984395
|
|
---------------- Step 301000 ----- CPU = 810.2504 (sec) ----------------
|
|
TotEng = -3327.2571 KinEng = 659.2565 Temp = 304.3581
|
|
PotEng = -3986.5136 E_bond = 0.0195 E_angle = 1.6427
|
|
E_dihed = 0.7339 E_impro = 0.0000 E_vdwl = 787.2934
|
|
E_coul = 14693.5170 E_long = -19469.7201 Press = 835.0346
|
|
Volume = 10792.8193
|
|
SHAKE stats (type/ave/delta) on step 302000
|
|
2 1.08995 1.43362e-06
|
|
4 0.94496 0
|
|
5 0.999958 3.99097e-06
|
|
6 109.47 0.000430628
|
|
---------------- Step 302000 ----- CPU = 812.9106 (sec) ----------------
|
|
TotEng = -3302.0072 KinEng = 651.5938 Temp = 300.8205
|
|
PotEng = -3953.6010 E_bond = 0.0834 E_angle = 1.6976
|
|
E_dihed = 1.0289 E_impro = 0.0000 E_vdwl = 670.1350
|
|
E_coul = 14840.4653 E_long = -19467.0113 Press = -1893.5524
|
|
Volume = 11308.5514
|
|
SHAKE stats (type/ave/delta) on step 303000
|
|
2 1.08993 3.32048e-07
|
|
4 0.94494 0
|
|
5 0.999937 3.48224e-06
|
|
6 109.47 0.000388202
|
|
---------------- Step 303000 ----- CPU = 815.5539 (sec) ----------------
|
|
TotEng = -3362.6668 KinEng = 627.3573 Temp = 289.6313
|
|
PotEng = -3990.0242 E_bond = 0.3630 E_angle = 3.1402
|
|
E_dihed = 0.4769 E_impro = 0.0000 E_vdwl = 788.4520
|
|
E_coul = 14683.6753 E_long = -19466.1316 Press = 539.7196
|
|
Volume = 10959.8168
|
|
SHAKE stats (type/ave/delta) on step 304000
|
|
2 1.08994 1.19641e-06
|
|
4 0.944952 0
|
|
5 0.99995 7.15536e-06
|
|
6 109.47 0.000567863
|
|
---------------- Step 304000 ----- CPU = 818.3011 (sec) ----------------
|
|
TotEng = -3371.4921 KinEng = 686.0066 Temp = 316.7078
|
|
PotEng = -4057.4986 E_bond = 0.2272 E_angle = 2.6730
|
|
E_dihed = 0.4107 E_impro = 0.0000 E_vdwl = 750.1754
|
|
E_coul = 14656.1609 E_long = -19467.1459 Press = -511.7191
|
|
Volume = 10866.0056
|
|
SHAKE stats (type/ave/delta) on step 305000
|
|
2 1.09008 4.96087e-07
|
|
4 0.945067 9.99201e-16
|
|
5 1.00007 4.87303e-06
|
|
6 109.47 0.0004138
|
|
---------------- Step 305000 ----- CPU = 820.9867 (sec) ----------------
|
|
TotEng = -3350.2515 KinEng = 659.0216 Temp = 304.2497
|
|
PotEng = -4009.2731 E_bond = 0.4383 E_angle = 2.9344
|
|
E_dihed = 0.5780 E_impro = 0.0000 E_vdwl = 779.2303
|
|
E_coul = 14675.1998 E_long = -19467.6540 Press = 230.7772
|
|
Volume = 10909.1484
|
|
SHAKE stats (type/ave/delta) on step 306000
|
|
2 1.08992 1.72935e-07
|
|
4 0.944927 0
|
|
5 0.999923 5.57929e-06
|
|
6 109.47 0.00036968
|
|
---------------- Step 306000 ----- CPU = 823.6379 (sec) ----------------
|
|
TotEng = -3336.0617 KinEng = 662.2002 Temp = 305.7171
|
|
PotEng = -3998.2618 E_bond = 0.4705 E_angle = 5.3900
|
|
E_dihed = 0.4297 E_impro = 0.0000 E_vdwl = 782.4458
|
|
E_coul = 14680.2232 E_long = -19467.2210 Press = 276.1429
|
|
Volume = 11011.9643
|
|
SHAKE stats (type/ave/delta) on step 307000
|
|
2 1.09004 2.22033e-07
|
|
4 0.945038 8.88178e-16
|
|
5 1.00004 3.89689e-06
|
|
6 109.47 0.000374356
|
|
---------------- Step 307000 ----- CPU = 826.3415 (sec) ----------------
|
|
TotEng = -3370.1073 KinEng = 661.0103 Temp = 305.1678
|
|
PotEng = -4031.1176 E_bond = 0.0548 E_angle = 2.9694
|
|
E_dihed = 0.1537 E_impro = 0.0000 E_vdwl = 744.3513
|
|
E_coul = 14689.6566 E_long = -19468.3035 Press = -678.5327
|
|
Volume = 11015.7414
|
|
SHAKE stats (type/ave/delta) on step 308000
|
|
2 1.09009 8.46171e-07
|
|
4 0.945076 0
|
|
5 1.00008 5.20229e-06
|
|
6 109.47 0.00051733
|
|
---------------- Step 308000 ----- CPU = 829.0506 (sec) ----------------
|
|
TotEng = -3339.1724 KinEng = 649.0444 Temp = 299.6435
|
|
PotEng = -3988.2167 E_bond = 0.2130 E_angle = 3.9533
|
|
E_dihed = 1.4051 E_impro = 0.0000 E_vdwl = 690.3720
|
|
E_coul = 14782.3584 E_long = -19466.5186 Press = -1709.2824
|
|
Volume = 11087.4815
|
|
SHAKE stats (type/ave/delta) on step 309000
|
|
2 1.0901 3.03918e-06
|
|
4 0.945085 0
|
|
5 1.00009 1.04804e-05
|
|
6 109.47 0.00124299
|
|
---------------- Step 309000 ----- CPU = 831.8166 (sec) ----------------
|
|
TotEng = -3347.8116 KinEng = 643.5655 Temp = 297.1141
|
|
PotEng = -3991.3771 E_bond = 0.0247 E_angle = 0.8386
|
|
E_dihed = 0.0180 E_impro = 0.0000 E_vdwl = 774.4011
|
|
E_coul = 14699.6422 E_long = -19466.3019 Press = 524.7021
|
|
Volume = 10862.9612
|
|
SHAKE stats (type/ave/delta) on step 310000
|
|
2 1.09008 8.8738e-07
|
|
4 0.945069 1.66533e-15
|
|
5 1.00007 4.86655e-06
|
|
6 109.47 0.000429464
|
|
---------------- Step 310000 ----- CPU = 834.4939 (sec) ----------------
|
|
TotEng = -3359.8391 KinEng = 627.9363 Temp = 289.8986
|
|
PotEng = -3987.7754 E_bond = 1.4535 E_angle = 4.8431
|
|
E_dihed = 0.6048 E_impro = 0.0000 E_vdwl = 705.8632
|
|
E_coul = 14764.8514 E_long = -19465.3915 Press = -1202.2498
|
|
Volume = 10840.0179
|
|
SHAKE stats (type/ave/delta) on step 311000
|
|
2 1.09009 2.94651e-06
|
|
4 0.945077 0
|
|
5 1.00008 8.89279e-06
|
|
6 109.47 0.000759973
|
|
---------------- Step 311000 ----- CPU = 837.2449 (sec) ----------------
|
|
TotEng = -3393.9643 KinEng = 624.1493 Temp = 288.1502
|
|
PotEng = -4018.1136 E_bond = 0.8475 E_angle = 4.0460
|
|
E_dihed = 1.5520 E_impro = 0.0000 E_vdwl = 816.5665
|
|
E_coul = 14627.1336 E_long = -19468.2591 Press = 1244.4788
|
|
Volume = 10830.0222
|
|
SHAKE stats (type/ave/delta) on step 312000
|
|
2 1.08993 3.58489e-06
|
|
4 0.944939 0
|
|
5 0.999933 7.02838e-06
|
|
6 109.47 0.000758213
|
|
---------------- Step 312000 ----- CPU = 840.1112 (sec) ----------------
|
|
TotEng = -3347.2128 KinEng = 631.6893 Temp = 291.6312
|
|
PotEng = -3978.9021 E_bond = 0.4415 E_angle = 4.6482
|
|
E_dihed = 0.2582 E_impro = 0.0000 E_vdwl = 733.7794
|
|
E_coul = 14749.1545 E_long = -19467.1838 Press = -747.4031
|
|
Volume = 11027.7905
|
|
SHAKE stats (type/ave/delta) on step 313000
|
|
2 1.09001 1.1189e-06
|
|
4 0.945012 0
|
|
5 1.00001 6.56693e-06
|
|
6 109.47 0.000547749
|
|
---------------- Step 313000 ----- CPU = 842.8262 (sec) ----------------
|
|
TotEng = -3382.7399 KinEng = 655.1756 Temp = 302.4741
|
|
PotEng = -4037.9155 E_bond = 0.0098 E_angle = 1.8822
|
|
E_dihed = 0.6633 E_impro = 0.0000 E_vdwl = 782.0920
|
|
E_coul = 14645.9912 E_long = -19468.5539 Press = -100.3081
|
|
Volume = 10980.3708
|
|
SHAKE stats (type/ave/delta) on step 314000
|
|
2 1.09006 1.00275e-07
|
|
4 0.945056 0
|
|
5 1.00006 3.93127e-06
|
|
6 109.47 0.000346472
|
|
---------------- Step 314000 ----- CPU = 845.4892 (sec) ----------------
|
|
TotEng = -3339.7085 KinEng = 659.2235 Temp = 304.3429
|
|
PotEng = -3998.9320 E_bond = 0.5373 E_angle = 3.4894
|
|
E_dihed = 0.0484 E_impro = 0.0000 E_vdwl = 856.6379
|
|
E_coul = 14609.0108 E_long = -19468.6557 Press = 1859.3808
|
|
Volume = 10928.2108
|
|
SHAKE stats (type/ave/delta) on step 315000
|
|
2 1.09001 1.23519e-06
|
|
4 0.945008 0
|
|
5 1.00001 7.54571e-06
|
|
6 109.47 0.000468049
|
|
---------------- Step 315000 ----- CPU = 848.1574 (sec) ----------------
|
|
TotEng = -3337.3464 KinEng = 666.8561 Temp = 307.8666
|
|
PotEng = -4004.2025 E_bond = 1.1244 E_angle = 2.9882
|
|
E_dihed = 0.6750 E_impro = 0.0000 E_vdwl = 783.5940
|
|
E_coul = 14676.2205 E_long = -19468.8047 Press = 341.8010
|
|
Volume = 11024.7663
|
|
SHAKE stats (type/ave/delta) on step 316000
|
|
2 1.08992 3.02022e-07
|
|
4 0.944934 0
|
|
5 0.999931 4.91792e-06
|
|
6 109.47 0.000385445
|
|
---------------- Step 316000 ----- CPU = 850.8477 (sec) ----------------
|
|
TotEng = -3301.3974 KinEng = 631.4497 Temp = 291.5206
|
|
PotEng = -3932.8471 E_bond = 2.1027 E_angle = 2.7767
|
|
E_dihed = 2.9773 E_impro = 0.0000 E_vdwl = 718.1711
|
|
E_coul = 14810.5046 E_long = -19469.3795 Press = -704.7816
|
|
Volume = 11031.9591
|
|
SHAKE stats (type/ave/delta) on step 317000
|
|
2 1.08996 6.50741e-07
|
|
4 0.944961 0
|
|
5 0.99996 5.52138e-06
|
|
6 109.47 0.000465085
|
|
---------------- Step 317000 ----- CPU = 853.4856 (sec) ----------------
|
|
TotEng = -3295.2918 KinEng = 670.1980 Temp = 309.4095
|
|
PotEng = -3965.4898 E_bond = 0.4550 E_angle = 3.7425
|
|
E_dihed = 1.3566 E_impro = 0.0000 E_vdwl = 723.0434
|
|
E_coul = 14771.7609 E_long = -19465.8482 Press = -248.1459
|
|
Volume = 10873.2715
|
|
SHAKE stats (type/ave/delta) on step 318000
|
|
2 1.08991 9.09897e-07
|
|
4 0.94492 0
|
|
5 0.999915 3.77558e-06
|
|
6 109.47 0.000427755
|
|
---------------- Step 318000 ----- CPU = 856.2933 (sec) ----------------
|
|
TotEng = -3314.1130 KinEng = 635.1546 Temp = 293.2310
|
|
PotEng = -3949.2676 E_bond = 0.2033 E_angle = 3.9089
|
|
E_dihed = 0.1072 E_impro = 0.0000 E_vdwl = 782.1918
|
|
E_coul = 14727.1040 E_long = -19462.7829 Press = 559.7512
|
|
Volume = 10950.5976
|
|
SHAKE stats (type/ave/delta) on step 319000
|
|
2 1.08994 3.48913e-07
|
|
4 0.944944 0
|
|
5 0.999942 4.92522e-06
|
|
6 109.47 0.000426964
|
|
---------------- Step 319000 ----- CPU = 859.0142 (sec) ----------------
|
|
TotEng = -3409.9322 KinEng = 629.2908 Temp = 290.5239
|
|
PotEng = -4039.2230 E_bond = 2.6556 E_angle = 5.8600
|
|
E_dihed = 0.7086 E_impro = 0.0000 E_vdwl = 772.3380
|
|
E_coul = 14647.8161 E_long = -19468.6014 Press = -471.5164
|
|
Volume = 10851.3500
|
|
SHAKE stats (type/ave/delta) on step 320000
|
|
2 1.08999 1.20733e-06
|
|
4 0.944988 0
|
|
5 0.999988 5.81439e-06
|
|
6 109.47 0.000458582
|
|
---------------- Step 320000 ----- CPU = 861.7420 (sec) ----------------
|
|
TotEng = -3364.0797 KinEng = 632.3560 Temp = 291.9390
|
|
PotEng = -3996.4357 E_bond = 2.7160 E_angle = 2.3350
|
|
E_dihed = 0.2265 E_impro = 0.0000 E_vdwl = 762.6013
|
|
E_coul = 14703.8006 E_long = -19468.1150 Press = 53.1252
|
|
Volume = 10937.4441
|
|
SHAKE stats (type/ave/delta) on step 321000
|
|
2 1.09005 5.68752e-07
|
|
4 0.945046 0
|
|
5 1.00005 5.5802e-06
|
|
6 109.47 0.000405248
|
|
---------------- Step 321000 ----- CPU = 864.4111 (sec) ----------------
|
|
TotEng = -3382.0678 KinEng = 612.7043 Temp = 282.8664
|
|
PotEng = -3994.7722 E_bond = 2.1613 E_angle = 3.5267
|
|
E_dihed = 0.2040 E_impro = 0.0000 E_vdwl = 787.0258
|
|
E_coul = 14679.4143 E_long = -19467.1042 Press = 475.9052
|
|
Volume = 10714.2459
|
|
SHAKE stats (type/ave/delta) on step 322000
|
|
2 1.08996 3.36462e-06
|
|
4 0.944969 0
|
|
5 0.999967 9.23062e-06
|
|
6 109.47 0.000799187
|
|
---------------- Step 322000 ----- CPU = 867.1016 (sec) ----------------
|
|
TotEng = -3318.2463 KinEng = 656.6986 Temp = 303.1772
|
|
PotEng = -3974.9449 E_bond = 0.8437 E_angle = 3.9985
|
|
E_dihed = 0.2637 E_impro = 0.0000 E_vdwl = 765.0970
|
|
E_coul = 14719.4217 E_long = -19464.5695 Press = 357.7179
|
|
Volume = 10888.9177
|
|
SHAKE stats (type/ave/delta) on step 323000
|
|
2 1.09008 2.63303e-06
|
|
4 0.94507 0
|
|
5 1.00007 8.31715e-06
|
|
6 109.47 0.00066973
|
|
---------------- Step 323000 ----- CPU = 869.8939 (sec) ----------------
|
|
TotEng = -3297.2709 KinEng = 674.5421 Temp = 311.4150
|
|
PotEng = -3971.8129 E_bond = 0.4381 E_angle = 1.8033
|
|
E_dihed = 0.1979 E_impro = 0.0000 E_vdwl = 764.9343
|
|
E_coul = 14727.2247 E_long = -19466.4113 Press = -194.4735
|
|
Volume = 11113.4891
|
|
SHAKE stats (type/ave/delta) on step 324000
|
|
2 1.08984 2.59142e-06
|
|
4 0.944865 0
|
|
5 0.999858 9.57395e-06
|
|
6 109.47 0.000634773
|
|
---------------- Step 324000 ----- CPU = 872.5437 (sec) ----------------
|
|
TotEng = -3365.0566 KinEng = 665.0258 Temp = 307.0216
|
|
PotEng = -4030.0825 E_bond = 0.9129 E_angle = 1.4886
|
|
E_dihed = 0.4827 E_impro = 0.0000 E_vdwl = 770.1345
|
|
E_coul = 14663.7342 E_long = -19466.8353 Press = -171.3378
|
|
Volume = 10892.4675
|
|
SHAKE stats (type/ave/delta) on step 325000
|
|
2 1.08992 5.63258e-06
|
|
4 0.944928 0
|
|
5 0.999926 1.2685e-05
|
|
6 109.47 0.00116575
|
|
---------------- Step 325000 ----- CPU = 875.1643 (sec) ----------------
|
|
TotEng = -3339.6480 KinEng = 648.5574 Temp = 299.4187
|
|
PotEng = -3988.2054 E_bond = 0.0425 E_angle = 4.2225
|
|
E_dihed = 0.5124 E_impro = 0.0000 E_vdwl = 715.2559
|
|
E_coul = 14761.0683 E_long = -19469.3069 Press = -681.4365
|
|
Volume = 10797.2782
|
|
SHAKE stats (type/ave/delta) on step 326000
|
|
2 1.09001 1.13942e-06
|
|
4 0.945013 0
|
|
5 1.00001 4.37748e-06
|
|
6 109.47 0.000439175
|
|
---------------- Step 326000 ----- CPU = 877.8556 (sec) ----------------
|
|
TotEng = -3368.1890 KinEng = 645.9943 Temp = 298.2354
|
|
PotEng = -4014.1834 E_bond = 0.2408 E_angle = 4.0643
|
|
E_dihed = 0.3215 E_impro = 0.0000 E_vdwl = 794.8233
|
|
E_coul = 14655.0705 E_long = -19468.7037 Press = 746.1915
|
|
Volume = 10778.7408
|
|
SHAKE stats (type/ave/delta) on step 327000
|
|
2 1.09012 1.82628e-06
|
|
4 0.945104 0
|
|
5 1.00011 7.50842e-06
|
|
6 109.47 0.000720465
|
|
---------------- Step 327000 ----- CPU = 880.5608 (sec) ----------------
|
|
TotEng = -3366.3607 KinEng = 651.1725 Temp = 300.6260
|
|
PotEng = -4017.5332 E_bond = 0.1140 E_angle = 4.6278
|
|
E_dihed = 1.4439 E_impro = 0.0000 E_vdwl = 837.9077
|
|
E_coul = 14608.1386 E_long = -19469.7652 Press = 1158.4486
|
|
Volume = 10874.3343
|
|
SHAKE stats (type/ave/delta) on step 328000
|
|
2 1.0901 1.11109e-06
|
|
4 0.945083 0
|
|
5 1.00009 8.19341e-06
|
|
6 109.47 0.000775388
|
|
---------------- Step 328000 ----- CPU = 883.1807 (sec) ----------------
|
|
TotEng = -3355.1893 KinEng = 635.8091 Temp = 293.5332
|
|
PotEng = -3990.9984 E_bond = 0.5332 E_angle = 6.9000
|
|
E_dihed = 1.9586 E_impro = 0.0000 E_vdwl = 748.3618
|
|
E_coul = 14716.6398 E_long = -19465.3918 Press = -417.9874
|
|
Volume = 10928.5897
|
|
SHAKE stats (type/ave/delta) on step 329000
|
|
2 1.08999 6.8227e-07
|
|
4 0.944993 0
|
|
5 0.999993 5.54533e-06
|
|
6 109.47 0.000430147
|
|
---------------- Step 329000 ----- CPU = 885.9196 (sec) ----------------
|
|
TotEng = -3212.1171 KinEng = 673.8949 Temp = 311.1162
|
|
PotEng = -3886.0120 E_bond = 0.1316 E_angle = 5.5436
|
|
E_dihed = 0.2441 E_impro = 0.0000 E_vdwl = 754.4220
|
|
E_coul = 14821.1348 E_long = -19467.4881 Press = 650.8562
|
|
Volume = 10996.8655
|
|
SHAKE stats (type/ave/delta) on step 330000
|
|
2 1.09005 6.8893e-06
|
|
4 0.945049 0
|
|
5 1.00005 1.83176e-05
|
|
6 109.47 0.0012439
|
|
---------------- Step 330000 ----- CPU = 888.6273 (sec) ----------------
|
|
TotEng = -3328.6077 KinEng = 668.0282 Temp = 308.4077
|
|
PotEng = -3996.6359 E_bond = 0.4530 E_angle = 4.7329
|
|
E_dihed = 1.7721 E_impro = 0.0000 E_vdwl = 779.5085
|
|
E_coul = 14681.9081 E_long = -19465.0105 Press = 70.7555
|
|
Volume = 11129.2155
|
|
SHAKE stats (type/ave/delta) on step 331000
|
|
2 1.09002 1.33389e-06
|
|
4 0.94502 0
|
|
5 1.00002 8.94663e-06
|
|
6 109.47 0.000800509
|
|
---------------- Step 331000 ----- CPU = 891.3281 (sec) ----------------
|
|
TotEng = -3310.3199 KinEng = 646.2573 Temp = 298.3568
|
|
PotEng = -3956.5772 E_bond = 0.7640 E_angle = 5.6218
|
|
E_dihed = 1.6543 E_impro = 0.0000 E_vdwl = 779.6108
|
|
E_coul = 14721.8089 E_long = -19466.0369 Press = 797.4301
|
|
Volume = 10902.3427
|
|
SHAKE stats (type/ave/delta) on step 332000
|
|
2 1.09006 2.9743e-06
|
|
4 0.945057 0
|
|
5 1.00006 1.02494e-05
|
|
6 109.47 0.000663706
|
|
---------------- Step 332000 ----- CPU = 894.0282 (sec) ----------------
|
|
TotEng = -3344.3766 KinEng = 658.7485 Temp = 304.1236
|
|
PotEng = -4003.1251 E_bond = 0.3109 E_angle = 3.1440
|
|
E_dihed = 0.1905 E_impro = 0.0000 E_vdwl = 737.7783
|
|
E_coul = 14722.2867 E_long = -19466.8355 Press = -792.4808
|
|
Volume = 11089.6206
|
|
SHAKE stats (type/ave/delta) on step 333000
|
|
2 1.09002 1.32964e-06
|
|
4 0.945014 0
|
|
5 1.00001 5.50274e-06
|
|
6 109.47 0.000565781
|
|
---------------- Step 333000 ----- CPU = 896.6079 (sec) ----------------
|
|
TotEng = -3361.6523 KinEng = 650.1274 Temp = 300.1435
|
|
PotEng = -4011.7796 E_bond = 1.0175 E_angle = 3.2741
|
|
E_dihed = 0.5347 E_impro = 0.0000 E_vdwl = 768.7568
|
|
E_coul = 14680.2494 E_long = -19465.6123 Press = 182.5483
|
|
Volume = 10959.6291
|
|
SHAKE stats (type/ave/delta) on step 334000
|
|
2 1.08995 6.04976e-06
|
|
4 0.944956 0
|
|
5 0.999952 1.35853e-05
|
|
6 109.47 0.00141198
|
|
---------------- Step 334000 ----- CPU = 899.4131 (sec) ----------------
|
|
TotEng = -3306.5196 KinEng = 688.8709 Temp = 318.0301
|
|
PotEng = -3995.3904 E_bond = 0.7042 E_angle = 2.4117
|
|
E_dihed = 0.8965 E_impro = 0.0000 E_vdwl = 715.0234
|
|
E_coul = 14751.8456 E_long = -19466.2718 Press = -1199.3276
|
|
Volume = 11184.4973
|
|
SHAKE stats (type/ave/delta) on step 335000
|
|
2 1.08996 2.24982e-06
|
|
4 0.944964 0
|
|
5 0.999962 1.17783e-05
|
|
6 109.47 0.000816638
|
|
---------------- Step 335000 ----- CPU = 902.0645 (sec) ----------------
|
|
TotEng = -3390.0542 KinEng = 646.4390 Temp = 298.4407
|
|
PotEng = -4036.4932 E_bond = 1.2502 E_angle = 7.1747
|
|
E_dihed = 0.4934 E_impro = 0.0000 E_vdwl = 778.1924
|
|
E_coul = 14642.3823 E_long = -19465.9862 Press = 146.1029
|
|
Volume = 10835.0168
|
|
SHAKE stats (type/ave/delta) on step 336000
|
|
2 1.08996 1.92055e-07
|
|
4 0.944963 0
|
|
5 0.999962 3.44357e-06
|
|
6 109.47 0.000371298
|
|
---------------- Step 336000 ----- CPU = 904.7581 (sec) ----------------
|
|
TotEng = -3302.5971 KinEng = 664.3781 Temp = 306.7226
|
|
PotEng = -3966.9751 E_bond = 2.9298 E_angle = 2.3411
|
|
E_dihed = 0.3699 E_impro = 0.0000 E_vdwl = 707.9574
|
|
E_coul = 14787.1757 E_long = -19467.7490 Press = -856.4859
|
|
Volume = 10946.0098
|
|
SHAKE stats (type/ave/delta) on step 337000
|
|
2 1.09008 1.06432e-06
|
|
4 0.945071 0
|
|
5 1.00007 7.10141e-06
|
|
6 109.47 0.000555308
|
|
---------------- Step 337000 ----- CPU = 907.4461 (sec) ----------------
|
|
TotEng = -3343.4487 KinEng = 624.5172 Temp = 288.3201
|
|
PotEng = -3967.9659 E_bond = 2.0826 E_angle = 3.6104
|
|
E_dihed = 0.8057 E_impro = 0.0000 E_vdwl = 748.1957
|
|
E_coul = 14741.5579 E_long = -19464.2183 Press = -359.1988
|
|
Volume = 11032.8947
|
|
SHAKE stats (type/ave/delta) on step 338000
|
|
2 1.08992 5.84899e-07
|
|
4 0.944932 0
|
|
5 0.999928 4.25645e-06
|
|
6 109.47 0.000356175
|
|
---------------- Step 338000 ----- CPU = 910.1824 (sec) ----------------
|
|
TotEng = -3374.3234 KinEng = 638.3469 Temp = 294.7048
|
|
PotEng = -4012.6703 E_bond = 2.0527 E_angle = 4.7614
|
|
E_dihed = 0.2649 E_impro = 0.0000 E_vdwl = 784.9482
|
|
E_coul = 14662.6229 E_long = -19467.3204 Press = -491.6234
|
|
Volume = 11222.1889
|
|
SHAKE stats (type/ave/delta) on step 339000
|
|
2 1.08995 2.27162e-06
|
|
4 0.944958 0
|
|
5 0.999956 4.36446e-06
|
|
6 109.47 0.000431321
|
|
---------------- Step 339000 ----- CPU = 912.9015 (sec) ----------------
|
|
TotEng = -3410.6410 KinEng = 632.9738 Temp = 292.2242
|
|
PotEng = -4043.6147 E_bond = 1.0067 E_angle = 6.6249
|
|
E_dihed = 1.1912 E_impro = 0.0000 E_vdwl = 753.8529
|
|
E_coul = 14663.6740 E_long = -19469.9644 Press = -565.1022
|
|
Volume = 10961.7174
|
|
SHAKE stats (type/ave/delta) on step 340000
|
|
2 1.09014 2.68229e-06
|
|
4 0.945126 0
|
|
5 1.00013 8.09358e-06
|
|
6 109.47 0.000720221
|
|
---------------- Step 340000 ----- CPU = 915.6470 (sec) ----------------
|
|
TotEng = -3317.6632 KinEng = 647.2916 Temp = 298.8343
|
|
PotEng = -3964.9547 E_bond = 0.0788 E_angle = 4.2920
|
|
E_dihed = 0.2514 E_impro = 0.0000 E_vdwl = 792.3375
|
|
E_coul = 14705.3361 E_long = -19467.2506 Press = 298.7582
|
|
Volume = 11291.9944
|
|
SHAKE stats (type/ave/delta) on step 341000
|
|
2 1.09003 4.79101e-07
|
|
4 0.945024 0
|
|
5 1.00003 3.91826e-06
|
|
6 109.47 0.000406863
|
|
---------------- Step 341000 ----- CPU = 918.4071 (sec) ----------------
|
|
TotEng = -3327.2010 KinEng = 654.1997 Temp = 302.0236
|
|
PotEng = -3981.4007 E_bond = 0.3149 E_angle = 3.9957
|
|
E_dihed = 0.8049 E_impro = 0.0000 E_vdwl = 705.1602
|
|
E_coul = 14775.1317 E_long = -19466.8081 Press = -1342.4835
|
|
Volume = 11109.1943
|
|
SHAKE stats (type/ave/delta) on step 342000
|
|
2 1.09 1.4809e-06
|
|
4 0.945003 0
|
|
5 1 8.06942e-06
|
|
6 109.47 0.000771178
|
|
---------------- Step 342000 ----- CPU = 921.0956 (sec) ----------------
|
|
TotEng = -3366.8393 KinEng = 624.7555 Temp = 288.4301
|
|
PotEng = -3991.5948 E_bond = 0.0866 E_angle = 3.9148
|
|
E_dihed = 0.3721 E_impro = 0.0000 E_vdwl = 767.6593
|
|
E_coul = 14702.2531 E_long = -19465.8807 Press = 99.4372
|
|
Volume = 11018.1098
|
|
SHAKE stats (type/ave/delta) on step 343000
|
|
2 1.09001 2.83625e-07
|
|
4 0.945007 0
|
|
5 1.00001 3.78773e-06
|
|
6 109.47 0.000391508
|
|
---------------- Step 343000 ----- CPU = 923.7925 (sec) ----------------
|
|
TotEng = -3341.3425 KinEng = 681.9519 Temp = 314.8359
|
|
PotEng = -4023.2945 E_bond = 0.6903 E_angle = 3.2758
|
|
E_dihed = 0.1916 E_impro = 0.0000 E_vdwl = 763.6369
|
|
E_coul = 14677.2597 E_long = -19468.3486 Press = 92.4013
|
|
Volume = 10835.4442
|
|
SHAKE stats (type/ave/delta) on step 344000
|
|
2 1.09014 2.27267e-06
|
|
4 0.945124 0
|
|
5 1.00013 1.53733e-05
|
|
6 109.47 0.00136366
|
|
---------------- Step 344000 ----- CPU = 926.4078 (sec) ----------------
|
|
TotEng = -3415.0028 KinEng = 632.9716 Temp = 292.2232
|
|
PotEng = -4047.9744 E_bond = 2.5531 E_angle = 5.0313
|
|
E_dihed = 1.3133 E_impro = 0.0000 E_vdwl = 777.7455
|
|
E_coul = 14634.6437 E_long = -19469.2613 Press = -47.0369
|
|
Volume = 10885.6198
|
|
SHAKE stats (type/ave/delta) on step 345000
|
|
2 1.09002 1.9288e-06
|
|
4 0.945016 0
|
|
5 1.00002 8.22253e-06
|
|
6 109.47 0.000713849
|
|
---------------- Step 345000 ----- CPU = 929.1431 (sec) ----------------
|
|
TotEng = -3387.2634 KinEng = 632.7788 Temp = 292.1342
|
|
PotEng = -4020.0423 E_bond = 1.1985 E_angle = 6.8877
|
|
E_dihed = 1.0649 E_impro = 0.0000 E_vdwl = 776.4534
|
|
E_coul = 14659.9323 E_long = -19465.5789 Press = 108.3804
|
|
Volume = 10701.2064
|
|
SHAKE stats (type/ave/delta) on step 346000
|
|
2 1.09001 1.45875e-06
|
|
4 0.945005 0
|
|
5 1.00001 4.68878e-06
|
|
6 109.47 0.000479483
|
|
---------------- Step 346000 ----- CPU = 931.8356 (sec) ----------------
|
|
TotEng = -3312.9680 KinEng = 638.4123 Temp = 294.7350
|
|
PotEng = -3951.3803 E_bond = 2.2900 E_angle = 4.4279
|
|
E_dihed = 0.2658 E_impro = 0.0000 E_vdwl = 739.1053
|
|
E_coul = 14768.0294 E_long = -19465.4986 Press = -82.3632
|
|
Volume = 11036.1163
|
|
SHAKE stats (type/ave/delta) on step 347000
|
|
2 1.09002 5.46221e-07
|
|
4 0.945014 0
|
|
5 1.00002 4.41488e-06
|
|
6 109.47 0.000396851
|
|
---------------- Step 347000 ----- CPU = 934.4948 (sec) ----------------
|
|
TotEng = -3287.3818 KinEng = 654.3915 Temp = 302.1121
|
|
PotEng = -3941.7733 E_bond = 1.4609 E_angle = 6.0002
|
|
E_dihed = 1.2050 E_impro = 0.0000 E_vdwl = 697.3132
|
|
E_coul = 14818.9522 E_long = -19466.7049 Press = -1246.4872
|
|
Volume = 11414.1756
|
|
SHAKE stats (type/ave/delta) on step 348000
|
|
2 1.09007 4.17791e-06
|
|
4 0.945058 0
|
|
5 1.00006 7.32436e-06
|
|
6 109.47 0.000674281
|
|
---------------- Step 348000 ----- CPU = 937.2127 (sec) ----------------
|
|
TotEng = -3317.3458 KinEng = 650.4552 Temp = 300.2948
|
|
PotEng = -3967.8010 E_bond = 0.5315 E_angle = 3.4056
|
|
E_dihed = 0.5273 E_impro = 0.0000 E_vdwl = 775.6981
|
|
E_coul = 14717.5822 E_long = -19465.5459 Press = 510.9560
|
|
Volume = 10918.0736
|
|
SHAKE stats (type/ave/delta) on step 349000
|
|
2 1.09017 7.72317e-07
|
|
4 0.945144 0
|
|
5 1.00015 6.19883e-06
|
|
6 109.47 0.000433121
|
|
---------------- Step 349000 ----- CPU = 939.9092 (sec) ----------------
|
|
TotEng = -3274.9018 KinEng = 655.1956 Temp = 302.4833
|
|
PotEng = -3930.0974 E_bond = 0.9236 E_angle = 4.3456
|
|
E_dihed = 0.4731 E_impro = 0.0000 E_vdwl = 702.8285
|
|
E_coul = 14827.0199 E_long = -19465.6881 Press = -738.4779
|
|
Volume = 11167.7562
|
|
SHAKE stats (type/ave/delta) on step 350000
|
|
2 1.09003 1.11766e-06
|
|
4 0.945026 0
|
|
5 1.00003 6.00672e-06
|
|
6 109.47 0.000613129
|
|
---------------- Step 350000 ----- CPU = 942.5079 (sec) ----------------
|
|
TotEng = -3399.7428 KinEng = 637.9580 Temp = 294.5252
|
|
PotEng = -4037.7008 E_bond = 0.1702 E_angle = 6.4291
|
|
E_dihed = 0.5683 E_impro = 0.0000 E_vdwl = 755.6784
|
|
E_coul = 14665.5633 E_long = -19466.1100 Press = -617.8122
|
|
Volume = 11079.0008
|
|
SHAKE stats (type/ave/delta) on step 351000
|
|
2 1.08996 1.88426e-06
|
|
4 0.944967 0
|
|
5 0.999966 7.4132e-06
|
|
6 109.47 0.000585267
|
|
---------------- Step 351000 ----- CPU = 945.1251 (sec) ----------------
|
|
TotEng = -3385.9427 KinEng = 636.1024 Temp = 293.6686
|
|
PotEng = -4022.0451 E_bond = 0.9314 E_angle = 3.7371
|
|
E_dihed = 0.1216 E_impro = 0.0000 E_vdwl = 771.5525
|
|
E_coul = 14670.5585 E_long = -19468.9462 Press = 139.6987
|
|
Volume = 10892.0622
|
|
SHAKE stats (type/ave/delta) on step 352000
|
|
2 1.09006 2.44218e-06
|
|
4 0.945052 0
|
|
5 1.00006 1.2263e-05
|
|
6 109.47 0.00119858
|
|
---------------- Step 352000 ----- CPU = 947.8395 (sec) ----------------
|
|
TotEng = -3371.4335 KinEng = 639.1210 Temp = 295.0622
|
|
PotEng = -4010.5545 E_bond = 0.6856 E_angle = 5.6113
|
|
E_dihed = 0.7708 E_impro = 0.0000 E_vdwl = 694.9808
|
|
E_coul = 14753.6905 E_long = -19466.2935 Press = -1454.4848
|
|
Volume = 10929.1259
|
|
SHAKE stats (type/ave/delta) on step 353000
|
|
2 1.09011 9.46468e-07
|
|
4 0.945095 0
|
|
5 1.0001 4.82313e-06
|
|
6 109.47 0.000432768
|
|
---------------- Step 353000 ----- CPU = 950.4860 (sec) ----------------
|
|
TotEng = -3314.8368 KinEng = 650.8404 Temp = 300.4727
|
|
PotEng = -3965.6773 E_bond = 1.6977 E_angle = 4.8760
|
|
E_dihed = 0.1757 E_impro = 0.0000 E_vdwl = 831.4176
|
|
E_coul = 14662.6648 E_long = -19466.5090 Press = 1432.5463
|
|
Volume = 11049.7969
|
|
SHAKE stats (type/ave/delta) on step 354000
|
|
2 1.09004 2.12099e-06
|
|
4 0.945035 0
|
|
5 1.00004 1.05706e-05
|
|
6 109.47 0.000965548
|
|
---------------- Step 354000 ----- CPU = 953.0883 (sec) ----------------
|
|
TotEng = -3401.5083 KinEng = 637.0487 Temp = 294.1055
|
|
PotEng = -4038.5570 E_bond = 2.6128 E_angle = 6.1221
|
|
E_dihed = 0.3254 E_impro = 0.0000 E_vdwl = 750.1738
|
|
E_coul = 14668.4753 E_long = -19466.2664 Press = -1023.1951
|
|
Volume = 10986.5158
|
|
SHAKE stats (type/ave/delta) on step 355000
|
|
2 1.09 6.14829e-07
|
|
4 0.945003 0
|
|
5 1 3.98214e-06
|
|
6 109.47 0.000383299
|
|
---------------- Step 355000 ----- CPU = 955.7809 (sec) ----------------
|
|
TotEng = -3369.8659 KinEng = 623.3221 Temp = 287.7683
|
|
PotEng = -3993.1880 E_bond = 0.7477 E_angle = 6.9271
|
|
E_dihed = 0.2348 E_impro = 0.0000 E_vdwl = 726.7350
|
|
E_coul = 14740.5220 E_long = -19468.3548 Press = -801.1192
|
|
Volume = 11016.4246
|
|
SHAKE stats (type/ave/delta) on step 356000
|
|
2 1.0899 3.78999e-06
|
|
4 0.944916 0
|
|
5 0.999913 8.90211e-06
|
|
6 109.47 0.000980277
|
|
---------------- Step 356000 ----- CPU = 958.4295 (sec) ----------------
|
|
TotEng = -3334.1636 KinEng = 655.2523 Temp = 302.5095
|
|
PotEng = -3989.4159 E_bond = 0.0437 E_angle = 7.7556
|
|
E_dihed = 0.3596 E_impro = 0.0000 E_vdwl = 776.1393
|
|
E_coul = 14693.3559 E_long = -19467.0699 Press = 129.2618
|
|
Volume = 11059.9174
|
|
SHAKE stats (type/ave/delta) on step 357000
|
|
2 1.09002 3.6738e-06
|
|
4 0.94502 0
|
|
5 1.00002 9.23262e-06
|
|
6 109.47 0.000792968
|
|
---------------- Step 357000 ----- CPU = 961.1164 (sec) ----------------
|
|
TotEng = -3339.7960 KinEng = 641.0265 Temp = 295.9419
|
|
PotEng = -3980.8225 E_bond = 0.1237 E_angle = 3.4086
|
|
E_dihed = 0.1114 E_impro = 0.0000 E_vdwl = 745.2744
|
|
E_coul = 14739.4441 E_long = -19469.1848 Press = -12.9842
|
|
Volume = 10745.7417
|
|
SHAKE stats (type/ave/delta) on step 358000
|
|
2 1.09006 2.08559e-06
|
|
4 0.945044 0
|
|
5 1.00005 1.84419e-05
|
|
6 109.47 0.0011913
|
|
---------------- Step 358000 ----- CPU = 963.8939 (sec) ----------------
|
|
TotEng = -3327.3999 KinEng = 660.0971 Temp = 304.7462
|
|
PotEng = -3987.4970 E_bond = 0.3376 E_angle = 4.8419
|
|
E_dihed = 0.5609 E_impro = 0.0000 E_vdwl = 760.3477
|
|
E_coul = 14710.3844 E_long = -19463.9695 Press = -44.2625
|
|
Volume = 10944.0891
|
|
SHAKE stats (type/ave/delta) on step 359000
|
|
2 1.09006 1.83317e-06
|
|
4 0.94505 0
|
|
5 1.00005 8.33848e-06
|
|
6 109.47 0.000553512
|
|
---------------- Step 359000 ----- CPU = 966.6707 (sec) ----------------
|
|
TotEng = -3357.2860 KinEng = 655.9088 Temp = 302.8126
|
|
PotEng = -4013.1948 E_bond = 0.2150 E_angle = 2.8234
|
|
E_dihed = 0.3255 E_impro = 0.0000 E_vdwl = 763.6680
|
|
E_coul = 14689.1459 E_long = -19469.3726 Press = -93.1801
|
|
Volume = 11074.4136
|
|
SHAKE stats (type/ave/delta) on step 360000
|
|
2 1.09002 2.25526e-07
|
|
4 0.945015 0
|
|
5 1.00002 3.77303e-06
|
|
6 109.47 0.00042438
|
|
---------------- Step 360000 ----- CPU = 969.4070 (sec) ----------------
|
|
TotEng = -3369.1698 KinEng = 637.2091 Temp = 294.1795
|
|
PotEng = -4006.3789 E_bond = 0.0923 E_angle = 5.7442
|
|
E_dihed = 0.3668 E_impro = 0.0000 E_vdwl = 849.3863
|
|
E_coul = 14607.5070 E_long = -19469.4756 Press = 1774.0683
|
|
Volume = 10904.1404
|
|
SHAKE stats (type/ave/delta) on step 361000
|
|
2 1.08996 4.67041e-07
|
|
4 0.944969 0
|
|
5 0.999968 4.39502e-06
|
|
6 109.47 0.000354391
|
|
---------------- Step 361000 ----- CPU = 972.2221 (sec) ----------------
|
|
TotEng = -3296.4424 KinEng = 659.7387 Temp = 304.5807
|
|
PotEng = -3956.1811 E_bond = 0.9153 E_angle = 4.1237
|
|
E_dihed = 0.4240 E_impro = 0.0000 E_vdwl = 774.8146
|
|
E_coul = 14731.2038 E_long = -19467.6625 Press = 287.3061
|
|
Volume = 10995.6161
|
|
SHAKE stats (type/ave/delta) on step 362000
|
|
2 1.08998 1.46499e-06
|
|
4 0.944984 0
|
|
5 0.999984 9.90818e-06
|
|
6 109.47 0.00103998
|
|
---------------- Step 362000 ----- CPU = 975.0414 (sec) ----------------
|
|
TotEng = -3347.5368 KinEng = 654.9870 Temp = 302.3870
|
|
PotEng = -4002.5237 E_bond = 3.9537 E_angle = 8.0625
|
|
E_dihed = 0.2905 E_impro = 0.0000 E_vdwl = 774.4319
|
|
E_coul = 14676.0365 E_long = -19465.2988 Press = 166.1616
|
|
Volume = 11028.2270
|
|
SHAKE stats (type/ave/delta) on step 363000
|
|
2 1.08998 3.45225e-07
|
|
4 0.944984 0
|
|
5 0.999984 5.0977e-06
|
|
6 109.47 0.000475043
|
|
---------------- Step 363000 ----- CPU = 977.8132 (sec) ----------------
|
|
TotEng = -3352.9671 KinEng = 650.0242 Temp = 300.0959
|
|
PotEng = -4002.9914 E_bond = 0.1663 E_angle = 4.7504
|
|
E_dihed = 0.7902 E_impro = 0.0000 E_vdwl = 783.6214
|
|
E_coul = 14677.7374 E_long = -19470.0570 Press = 711.4342
|
|
Volume = 10803.7555
|
|
SHAKE stats (type/ave/delta) on step 364000
|
|
2 1.08989 2.53983e-06
|
|
4 0.944907 0
|
|
5 0.999903 5.41797e-06
|
|
6 109.47 0.000492059
|
|
---------------- Step 364000 ----- CPU = 980.5652 (sec) ----------------
|
|
TotEng = -3357.3967 KinEng = 653.9766 Temp = 301.9206
|
|
PotEng = -4011.3733 E_bond = 0.4003 E_angle = 5.7410
|
|
E_dihed = 0.1519 E_impro = 0.0000 E_vdwl = 718.0518
|
|
E_coul = 14734.5478 E_long = -19470.2661 Press = -1265.9203
|
|
Volume = 11156.2090
|
|
SHAKE stats (type/ave/delta) on step 365000
|
|
2 1.09004 1.27812e-06
|
|
4 0.945032 0
|
|
5 1.00003 1.08206e-05
|
|
6 109.47 0.000794156
|
|
---------------- Step 365000 ----- CPU = 983.2964 (sec) ----------------
|
|
TotEng = -3419.2398 KinEng = 644.0601 Temp = 297.3424
|
|
PotEng = -4063.2999 E_bond = 1.5633 E_angle = 6.8155
|
|
E_dihed = 1.2229 E_impro = 0.0000 E_vdwl = 781.6738
|
|
E_coul = 14613.1076 E_long = -19467.6830 Press = 159.9916
|
|
Volume = 10753.4193
|
|
SHAKE stats (type/ave/delta) on step 366000
|
|
2 1.08995 2.1569e-06
|
|
4 0.94496 0
|
|
5 0.999958 8.32702e-06
|
|
6 109.47 0.000554719
|
|
---------------- Step 366000 ----- CPU = 986.1308 (sec) ----------------
|
|
TotEng = -3378.4771 KinEng = 637.5595 Temp = 294.3413
|
|
PotEng = -4016.0366 E_bond = 0.8834 E_angle = 1.9541
|
|
E_dihed = 0.2897 E_impro = 0.0000 E_vdwl = 738.5970
|
|
E_coul = 14707.7320 E_long = -19465.4928 Press = -736.1266
|
|
Volume = 10857.8953
|
|
SHAKE stats (type/ave/delta) on step 367000
|
|
2 1.08994 7.58843e-07
|
|
4 0.944951 0
|
|
5 0.999949 8.09858e-06
|
|
6 109.47 0.000593692
|
|
---------------- Step 367000 ----- CPU = 988.9282 (sec) ----------------
|
|
TotEng = -3342.7823 KinEng = 654.9919 Temp = 302.3893
|
|
PotEng = -3997.7742 E_bond = 0.8719 E_angle = 7.1767
|
|
E_dihed = 0.6044 E_impro = 0.0000 E_vdwl = 772.0873
|
|
E_coul = 14690.9189 E_long = -19469.4334 Press = -218.7313
|
|
Volume = 10997.9969
|
|
SHAKE stats (type/ave/delta) on step 368000
|
|
2 1.09005 1.52079e-06
|
|
4 0.945038 0
|
|
5 1.00004 8.41766e-06
|
|
6 109.47 0.000848848
|
|
---------------- Step 368000 ----- CPU = 991.7272 (sec) ----------------
|
|
TotEng = -3345.9219 KinEng = 648.2436 Temp = 299.2738
|
|
PotEng = -3994.1654 E_bond = 0.5672 E_angle = 5.5836
|
|
E_dihed = 0.6511 E_impro = 0.0000 E_vdwl = 750.3478
|
|
E_coul = 14717.2067 E_long = -19468.5218 Press = -235.9083
|
|
Volume = 11045.7896
|
|
SHAKE stats (type/ave/delta) on step 369000
|
|
2 1.08994 8.43201e-07
|
|
4 0.944946 0
|
|
5 0.999944 3.98124e-06
|
|
6 109.47 0.000445112
|
|
---------------- Step 369000 ----- CPU = 994.6177 (sec) ----------------
|
|
TotEng = -3335.5344 KinEng = 662.9092 Temp = 306.0445
|
|
PotEng = -3998.4436 E_bond = 0.9808 E_angle = 6.9282
|
|
E_dihed = 0.3194 E_impro = 0.0000 E_vdwl = 740.7515
|
|
E_coul = 14723.0208 E_long = -19470.4442 Press = -436.9377
|
|
Volume = 10847.2616
|
|
SHAKE stats (type/ave/delta) on step 370000
|
|
2 1.09006 1.01103e-06
|
|
4 0.945056 0
|
|
5 1.00006 6.21558e-06
|
|
6 109.47 0.00063718
|
|
---------------- Step 370000 ----- CPU = 997.3175 (sec) ----------------
|
|
TotEng = -3254.6400 KinEng = 675.7185 Temp = 311.9581
|
|
PotEng = -3930.3585 E_bond = 0.1022 E_angle = 9.1161
|
|
E_dihed = 0.5203 E_impro = 0.0000 E_vdwl = 730.4330
|
|
E_coul = 14796.0322 E_long = -19466.5623 Press = 80.5384
|
|
Volume = 10763.5452
|
|
SHAKE stats (type/ave/delta) on step 371000
|
|
2 1.08994 2.83379e-07
|
|
4 0.944951 0
|
|
5 0.999949 3.5764e-06
|
|
6 109.47 0.000361228
|
|
---------------- Step 371000 ----- CPU = 1000.0326 (sec) ----------------
|
|
TotEng = -3352.0316 KinEng = 632.9920 Temp = 292.2326
|
|
PotEng = -3985.0236 E_bond = 0.1805 E_angle = 4.9569
|
|
E_dihed = 0.0853 E_impro = 0.0000 E_vdwl = 742.0166
|
|
E_coul = 14736.5036 E_long = -19468.7665 Press = -712.1643
|
|
Volume = 11082.2073
|
|
SHAKE stats (type/ave/delta) on step 372000
|
|
2 1.0901 6.25951e-07
|
|
4 0.945085 0
|
|
5 1.00009 4.47357e-06
|
|
6 109.47 0.000420809
|
|
---------------- Step 372000 ----- CPU = 1002.8004 (sec) ----------------
|
|
TotEng = -3306.7504 KinEng = 671.4664 Temp = 309.9950
|
|
PotEng = -3978.2168 E_bond = 1.9042 E_angle = 5.2215
|
|
E_dihed = 0.5874 E_impro = 0.0000 E_vdwl = 713.4409
|
|
E_coul = 14767.6183 E_long = -19466.9892 Press = -845.9743
|
|
Volume = 11214.4186
|
|
SHAKE stats (type/ave/delta) on step 373000
|
|
2 1.09 3.24827e-06
|
|
4 0.944998 0
|
|
5 0.999998 6.92606e-06
|
|
6 109.47 0.00069472
|
|
---------------- Step 373000 ----- CPU = 1005.5416 (sec) ----------------
|
|
TotEng = -3361.6838 KinEng = 631.3349 Temp = 291.4676
|
|
PotEng = -3993.0187 E_bond = 0.1134 E_angle = 6.9139
|
|
E_dihed = 1.1393 E_impro = 0.0000 E_vdwl = 739.7107
|
|
E_coul = 14726.9502 E_long = -19467.8462 Press = -513.7889
|
|
Volume = 10953.0287
|
|
SHAKE stats (type/ave/delta) on step 374000
|
|
2 1.0901 4.97158e-06
|
|
4 0.945091 0
|
|
5 1.0001 1.20657e-05
|
|
6 109.47 0.000925909
|
|
---------------- Step 374000 ----- CPU = 1008.2630 (sec) ----------------
|
|
TotEng = -3354.1355 KinEng = 657.7620 Temp = 303.6681
|
|
PotEng = -4011.8974 E_bond = 0.2963 E_angle = 6.1474
|
|
E_dihed = 0.1327 E_impro = 0.0000 E_vdwl = 785.3664
|
|
E_coul = 14663.1365 E_long = -19466.9767 Press = 481.1739
|
|
Volume = 10852.3280
|
|
SHAKE stats (type/ave/delta) on step 375000
|
|
2 1.08984 2.20793e-06
|
|
4 0.944866 0
|
|
5 0.999856 6.63647e-06
|
|
6 109.47 0.000610522
|
|
---------------- Step 375000 ----- CPU = 1010.8709 (sec) ----------------
|
|
TotEng = -3323.3378 KinEng = 647.4630 Temp = 298.9134
|
|
PotEng = -3970.8009 E_bond = 0.4915 E_angle = 3.6430
|
|
E_dihed = 0.6862 E_impro = 0.0000 E_vdwl = 739.7075
|
|
E_coul = 14753.9152 E_long = -19469.2443 Press = -359.6297
|
|
Volume = 11044.3397
|
|
SHAKE stats (type/ave/delta) on step 376000
|
|
2 1.08998 2.67018e-06
|
|
4 0.944983 0
|
|
5 0.999982 4.7455e-06
|
|
6 109.47 0.000507345
|
|
---------------- Step 376000 ----- CPU = 1013.6062 (sec) ----------------
|
|
TotEng = -3355.6747 KinEng = 640.5737 Temp = 295.7329
|
|
PotEng = -3996.2484 E_bond = 0.2034 E_angle = 6.4986
|
|
E_dihed = 0.1744 E_impro = 0.0000 E_vdwl = 818.2827
|
|
E_coul = 14646.1260 E_long = -19467.5335 Press = 897.0821
|
|
Volume = 11033.0926
|
|
SHAKE stats (type/ave/delta) on step 377000
|
|
2 1.09009 3.4382e-06
|
|
4 0.945078 0
|
|
5 1.00008 5.65684e-06
|
|
6 109.47 0.000690743
|
|
---------------- Step 377000 ----- CPU = 1016.3549 (sec) ----------------
|
|
TotEng = -3311.5661 KinEng = 671.7704 Temp = 310.1354
|
|
PotEng = -3983.3366 E_bond = 0.0429 E_angle = 2.5615
|
|
E_dihed = 0.1957 E_impro = 0.0000 E_vdwl = 765.2706
|
|
E_coul = 14718.3239 E_long = -19469.7312 Press = 378.9042
|
|
Volume = 10850.6341
|
|
SHAKE stats (type/ave/delta) on step 378000
|
|
2 1.0899 5.58615e-06
|
|
4 0.944913 0
|
|
5 0.999908 9.6901e-06
|
|
6 109.47 0.000936437
|
|
---------------- Step 378000 ----- CPU = 1019.0798 (sec) ----------------
|
|
TotEng = -3307.4371 KinEng = 656.0142 Temp = 302.8612
|
|
PotEng = -3963.4514 E_bond = 1.2372 E_angle = 5.0619
|
|
E_dihed = 0.7882 E_impro = 0.0000 E_vdwl = 712.6151
|
|
E_coul = 14785.5952 E_long = -19468.7489 Press = -909.5326
|
|
Volume = 10925.5505
|
|
SHAKE stats (type/ave/delta) on step 379000
|
|
2 1.08988 2.82144e-06
|
|
4 0.944899 0
|
|
5 0.999894 7.67595e-06
|
|
6 109.47 0.00067951
|
|
---------------- Step 379000 ----- CPU = 1021.7277 (sec) ----------------
|
|
TotEng = -3395.0167 KinEng = 627.1669 Temp = 289.5433
|
|
PotEng = -4022.1835 E_bond = 0.5225 E_angle = 2.7655
|
|
E_dihed = 0.5499 E_impro = 0.0000 E_vdwl = 850.1697
|
|
E_coul = 14590.3795 E_long = -19466.5707 Press = 1098.4625
|
|
Volume = 11266.3926
|
|
SHAKE stats (type/ave/delta) on step 380000
|
|
2 1.09002 2.93379e-06
|
|
4 0.945016 0
|
|
5 1.00002 6.61528e-06
|
|
6 109.47 0.000586396
|
|
---------------- Step 380000 ----- CPU = 1024.7526 (sec) ----------------
|
|
TotEng = -3359.1662 KinEng = 642.2444 Temp = 296.5041
|
|
PotEng = -4001.4105 E_bond = 0.1653 E_angle = 5.7402
|
|
E_dihed = 0.3007 E_impro = 0.0000 E_vdwl = 724.0612
|
|
E_coul = 14736.4037 E_long = -19468.0816 Press = -985.8713
|
|
Volume = 10963.3736
|
|
SHAKE stats (type/ave/delta) on step 381000
|
|
2 1.08992 3.67613e-07
|
|
4 0.944933 0
|
|
5 0.99993 4.54638e-06
|
|
6 109.47 0.000391485
|
|
---------------- Step 381000 ----- CPU = 1027.5603 (sec) ----------------
|
|
TotEng = -3366.4849 KinEng = 681.6867 Temp = 314.7135
|
|
PotEng = -4048.1717 E_bond = 0.1146 E_angle = 5.0600
|
|
E_dihed = 0.2369 E_impro = 0.0000 E_vdwl = 815.5695
|
|
E_coul = 14598.4551 E_long = -19467.6078 Press = 786.2504
|
|
Volume = 10895.9995
|
|
SHAKE stats (type/ave/delta) on step 382000
|
|
2 1.08993 1.40971e-06
|
|
4 0.944941 0
|
|
5 0.999938 4.29895e-06
|
|
6 109.47 0.000451043
|
|
---------------- Step 382000 ----- CPU = 1030.3375 (sec) ----------------
|
|
TotEng = -3396.7842 KinEng = 662.3224 Temp = 305.7735
|
|
PotEng = -4059.1066 E_bond = 0.8090 E_angle = 3.1769
|
|
E_dihed = 0.1702 E_impro = 0.0000 E_vdwl = 836.3264
|
|
E_coul = 14568.7059 E_long = -19468.2949 Press = 1187.8626
|
|
Volume = 10748.8605
|
|
SHAKE stats (type/ave/delta) on step 383000
|
|
2 1.0901 4.08827e-07
|
|
4 0.945086 0
|
|
5 1.00009 4.01155e-06
|
|
6 109.47 0.00046301
|
|
---------------- Step 383000 ----- CPU = 1033.1165 (sec) ----------------
|
|
TotEng = -3333.5133 KinEng = 658.4780 Temp = 303.9987
|
|
PotEng = -3991.9913 E_bond = 0.0081 E_angle = 6.7968
|
|
E_dihed = 0.4309 E_impro = 0.0000 E_vdwl = 774.8483
|
|
E_coul = 14692.7298 E_long = -19466.8053 Press = 319.4516
|
|
Volume = 10744.5985
|
|
SHAKE stats (type/ave/delta) on step 384000
|
|
2 1.0901 6.10269e-07
|
|
4 0.945082 0
|
|
5 1.00009 7.67429e-06
|
|
6 109.47 0.000582836
|
|
---------------- Step 384000 ----- CPU = 1035.8121 (sec) ----------------
|
|
TotEng = -3353.1061 KinEng = 640.3603 Temp = 295.6343
|
|
PotEng = -3993.4665 E_bond = 1.9021 E_angle = 3.8751
|
|
E_dihed = 0.1433 E_impro = 0.0000 E_vdwl = 759.1271
|
|
E_coul = 14709.9223 E_long = -19468.4364 Press = 50.1852
|
|
Volume = 10851.4714
|
|
SHAKE stats (type/ave/delta) on step 385000
|
|
2 1.08997 1.84507e-06
|
|
4 0.944973 0
|
|
5 0.999973 6.68223e-06
|
|
6 109.47 0.000608411
|
|
---------------- Step 385000 ----- CPU = 1038.4750 (sec) ----------------
|
|
TotEng = -3358.0773 KinEng = 665.6114 Temp = 307.2920
|
|
PotEng = -4023.6887 E_bond = 0.6816 E_angle = 3.9919
|
|
E_dihed = 1.8308 E_impro = 0.0000 E_vdwl = 771.2540
|
|
E_coul = 14665.4233 E_long = -19466.8703 Press = 135.9163
|
|
Volume = 10689.6085
|
|
SHAKE stats (type/ave/delta) on step 386000
|
|
2 1.09001 1.80604e-06
|
|
4 0.945009 0
|
|
5 1.00001 1.11772e-05
|
|
6 109.47 0.00072565
|
|
---------------- Step 386000 ----- CPU = 1041.1789 (sec) ----------------
|
|
TotEng = -3453.9079 KinEng = 661.1340 Temp = 305.2249
|
|
PotEng = -4115.0419 E_bond = 0.6110 E_angle = 2.5991
|
|
E_dihed = 0.3327 E_impro = 0.0000 E_vdwl = 834.1338
|
|
E_coul = 14516.6086 E_long = -19469.3272 Press = 1009.0988
|
|
Volume = 10642.1304
|
|
SHAKE stats (type/ave/delta) on step 387000
|
|
2 1.09002 2.80532e-06
|
|
4 0.945016 0
|
|
5 1.00002 4.21154e-06
|
|
6 109.47 0.000405078
|
|
---------------- Step 387000 ----- CPU = 1043.9185 (sec) ----------------
|
|
TotEng = -3338.2507 KinEng = 649.3317 Temp = 299.7761
|
|
PotEng = -3987.5824 E_bond = 0.0419 E_angle = 3.6314
|
|
E_dihed = 0.6421 E_impro = 0.0000 E_vdwl = 774.1178
|
|
E_coul = 14701.3414 E_long = -19467.3569 Press = 580.4443
|
|
Volume = 10876.5807
|
|
SHAKE stats (type/ave/delta) on step 388000
|
|
2 1.09005 2.67656e-06
|
|
4 0.945046 0
|
|
5 1.00005 6.99381e-06
|
|
6 109.47 0.000661692
|
|
---------------- Step 388000 ----- CPU = 1046.6162 (sec) ----------------
|
|
TotEng = -3323.0227 KinEng = 634.8203 Temp = 293.0767
|
|
PotEng = -3957.8430 E_bond = 0.2222 E_angle = 2.8775
|
|
E_dihed = 0.7762 E_impro = 0.0000 E_vdwl = 751.0661
|
|
E_coul = 14751.5549 E_long = -19464.3398 Press = -470.3075
|
|
Volume = 11187.0604
|
|
SHAKE stats (type/ave/delta) on step 389000
|
|
2 1.08997 1.15907e-06
|
|
4 0.944971 0
|
|
5 0.99997 4.78579e-06
|
|
6 109.47 0.000617693
|
|
---------------- Step 389000 ----- CPU = 1049.2453 (sec) ----------------
|
|
TotEng = -3367.7086 KinEng = 663.0693 Temp = 306.1184
|
|
PotEng = -4030.7779 E_bond = 1.8509 E_angle = 1.5693
|
|
E_dihed = 0.4526 E_impro = 0.0000 E_vdwl = 770.1620
|
|
E_coul = 14664.9044 E_long = -19469.7171 Press = -383.2699
|
|
Volume = 11302.8644
|
|
SHAKE stats (type/ave/delta) on step 390000
|
|
2 1.09001 8.50957e-07
|
|
4 0.945008 0
|
|
5 1.00001 5.26864e-06
|
|
6 109.47 0.000412528
|
|
---------------- Step 390000 ----- CPU = 1051.9765 (sec) ----------------
|
|
TotEng = -3344.4021 KinEng = 651.9234 Temp = 300.9726
|
|
PotEng = -3996.3255 E_bond = 1.1606 E_angle = 3.8259
|
|
E_dihed = 0.3641 E_impro = 0.0000 E_vdwl = 741.6892
|
|
E_coul = 14721.8798 E_long = -19465.2451 Press = -368.2255
|
|
Volume = 10847.3234
|
|
SHAKE stats (type/ave/delta) on step 391000
|
|
2 1.08996 4.35698e-07
|
|
4 0.944969 0
|
|
5 0.999968 4.32958e-06
|
|
6 109.47 0.000390082
|
|
---------------- Step 391000 ----- CPU = 1054.7244 (sec) ----------------
|
|
TotEng = -3340.6247 KinEng = 608.9585 Temp = 281.1371
|
|
PotEng = -3949.5832 E_bond = 0.0031 E_angle = 3.9582
|
|
E_dihed = 0.4820 E_impro = 0.0000 E_vdwl = 794.8868
|
|
E_coul = 14718.7259 E_long = -19467.6392 Press = 850.6120
|
|
Volume = 11058.8247
|
|
SHAKE stats (type/ave/delta) on step 392000
|
|
2 1.09007 7.80533e-07
|
|
4 0.945059 0
|
|
5 1.00006 5.99555e-06
|
|
6 109.47 0.000413232
|
|
---------------- Step 392000 ----- CPU = 1057.5765 (sec) ----------------
|
|
TotEng = -3304.5772 KinEng = 663.4243 Temp = 306.2823
|
|
PotEng = -3968.0015 E_bond = 0.0404 E_angle = 5.5147
|
|
E_dihed = 0.1631 E_impro = 0.0000 E_vdwl = 786.5231
|
|
E_coul = 14701.7625 E_long = -19462.0054 Press = 725.6875
|
|
Volume = 10897.1907
|
|
SHAKE stats (type/ave/delta) on step 393000
|
|
2 1.09009 1.20312e-07
|
|
4 0.94508 0
|
|
5 1.00009 3.84461e-06
|
|
6 109.47 0.000349939
|
|
---------------- Step 393000 ----- CPU = 1060.4660 (sec) ----------------
|
|
TotEng = -3374.9141 KinEng = 636.5046 Temp = 293.8543
|
|
PotEng = -4011.4186 E_bond = 0.0830 E_angle = 7.3141
|
|
E_dihed = 0.3956 E_impro = 0.0000 E_vdwl = 793.9377
|
|
E_coul = 14654.1032 E_long = -19467.2524 Press = 271.6532
|
|
Volume = 10994.0964
|
|
SHAKE stats (type/ave/delta) on step 394000
|
|
2 1.08998 1.86673e-07
|
|
4 0.944986 0
|
|
5 0.999986 4.50632e-06
|
|
6 109.47 0.00053924
|
|
---------------- Step 394000 ----- CPU = 1063.1236 (sec) ----------------
|
|
TotEng = -3360.4873 KinEng = 644.2450 Temp = 297.4278
|
|
PotEng = -4004.7322 E_bond = 0.5524 E_angle = 3.7583
|
|
E_dihed = 1.4512 E_impro = 0.0000 E_vdwl = 768.3615
|
|
E_coul = 14688.7147 E_long = -19467.5704 Press = 204.8606
|
|
Volume = 10906.5697
|
|
SHAKE stats (type/ave/delta) on step 395000
|
|
2 1.09007 3.13895e-07
|
|
4 0.945063 0
|
|
5 1.00007 4.66893e-06
|
|
6 109.47 0.000428501
|
|
---------------- Step 395000 ----- CPU = 1065.8455 (sec) ----------------
|
|
TotEng = -3358.9170 KinEng = 653.0337 Temp = 301.4853
|
|
PotEng = -4011.9508 E_bond = 1.1647 E_angle = 2.7395
|
|
E_dihed = 0.1549 E_impro = 0.0000 E_vdwl = 738.0979
|
|
E_coul = 14712.8522 E_long = -19466.9600 Press = -1006.5173
|
|
Volume = 11105.2147
|
|
SHAKE stats (type/ave/delta) on step 396000
|
|
2 1.08993 6.19104e-07
|
|
4 0.944937 0
|
|
5 0.999935 8.04634e-06
|
|
6 109.47 0.000757567
|
|
---------------- Step 396000 ----- CPU = 1068.6091 (sec) ----------------
|
|
TotEng = -3371.0621 KinEng = 611.6417 Temp = 282.3758
|
|
PotEng = -3982.7038 E_bond = 1.4065 E_angle = 2.0928
|
|
E_dihed = 0.4131 E_impro = 0.0000 E_vdwl = 785.9027
|
|
E_coul = 14696.6018 E_long = -19469.1207 Press = 400.4635
|
|
Volume = 11053.6667
|
|
SHAKE stats (type/ave/delta) on step 397000
|
|
2 1.09003 2.05471e-07
|
|
4 0.945026 0
|
|
5 1.00003 4.58891e-06
|
|
6 109.47 0.000435376
|
|
---------------- Step 397000 ----- CPU = 1071.4089 (sec) ----------------
|
|
TotEng = -3345.2979 KinEng = 646.5622 Temp = 298.4975
|
|
PotEng = -3991.8601 E_bond = 0.6473 E_angle = 2.0189
|
|
E_dihed = 0.3368 E_impro = 0.0000 E_vdwl = 792.7090
|
|
E_coul = 14680.6709 E_long = -19468.2430 Press = 685.8862
|
|
Volume = 10919.2767
|
|
SHAKE stats (type/ave/delta) on step 398000
|
|
2 1.09004 2.56491e-06
|
|
4 0.945039 0
|
|
5 1.00004 8.6889e-06
|
|
6 109.47 0.000656668
|
|
---------------- Step 398000 ----- CPU = 1074.1484 (sec) ----------------
|
|
TotEng = -3331.8239 KinEng = 663.5304 Temp = 306.3312
|
|
PotEng = -3995.3543 E_bond = 1.1706 E_angle = 1.8711
|
|
E_dihed = 1.5871 E_impro = 0.0000 E_vdwl = 752.2502
|
|
E_coul = 14716.0163 E_long = -19468.2496 Press = -273.1750
|
|
Volume = 10993.8816
|
|
SHAKE stats (type/ave/delta) on step 399000
|
|
2 1.08993 1.86936e-06
|
|
4 0.944936 0
|
|
5 0.999933 1.04432e-05
|
|
6 109.47 0.00079552
|
|
---------------- Step 399000 ----- CPU = 1077.0218 (sec) ----------------
|
|
TotEng = -3404.7175 KinEng = 664.3190 Temp = 306.6953
|
|
PotEng = -4069.0364 E_bond = 1.2655 E_angle = 1.8630
|
|
E_dihed = 0.7375 E_impro = 0.0000 E_vdwl = 782.0782
|
|
E_coul = 14611.0049 E_long = -19465.9857 Press = -372.8763
|
|
Volume = 10851.0053
|
|
SHAKE stats (type/ave/delta) on step 400000
|
|
2 1.08996 4.62497e-07
|
|
4 0.944968 0
|
|
5 0.999966 3.75563e-06
|
|
6 109.47 0.000384511
|
|
---------------- Step 400000 ----- CPU = 1079.9175 (sec) ----------------
|
|
TotEng = -3330.5050 KinEng = 672.1142 Temp = 310.2941
|
|
PotEng = -4002.6192 E_bond = 0.6005 E_angle = 2.5054
|
|
E_dihed = 0.2595 E_impro = 0.0000 E_vdwl = 705.3278
|
|
E_coul = 14757.5157 E_long = -19468.8281 Press = -1229.9938
|
|
Volume = 10939.5752
|
|
SHAKE stats (type/ave/delta) on step 401000
|
|
2 1.09009 3.65709e-07
|
|
4 0.945078 0
|
|
5 1.00008 6.06357e-06
|
|
6 109.47 0.000562156
|
|
---------------- Step 401000 ----- CPU = 1082.7424 (sec) ----------------
|
|
TotEng = -3296.2647 KinEng = 629.3001 Temp = 290.5282
|
|
PotEng = -3925.5647 E_bond = 0.6016 E_angle = 2.6029
|
|
E_dihed = 1.4459 E_impro = 0.0000 E_vdwl = 747.1780
|
|
E_coul = 14790.5297 E_long = -19467.9228 Press = 51.3444
|
|
Volume = 10983.7146
|
|
SHAKE stats (type/ave/delta) on step 402000
|
|
2 1.08993 3.2627e-06
|
|
4 0.944939 0
|
|
5 0.999938 1.41447e-05
|
|
6 109.47 0.00127295
|
|
---------------- Step 402000 ----- CPU = 1085.5867 (sec) ----------------
|
|
TotEng = -3274.0812 KinEng = 667.8035 Temp = 308.3040
|
|
PotEng = -3941.8847 E_bond = 0.0361 E_angle = 2.3255
|
|
E_dihed = 0.1432 E_impro = 0.0000 E_vdwl = 738.5201
|
|
E_coul = 14782.8140 E_long = -19465.7235 Press = -226.5926
|
|
Volume = 11072.8050
|
|
SHAKE stats (type/ave/delta) on step 403000
|
|
2 1.08995 4.80582e-07
|
|
4 0.944956 0
|
|
5 0.999953 3.87848e-06
|
|
6 109.47 0.000398812
|
|
---------------- Step 403000 ----- CPU = 1088.6283 (sec) ----------------
|
|
TotEng = -3364.5155 KinEng = 637.0188 Temp = 294.0917
|
|
PotEng = -4001.5343 E_bond = 0.0798 E_angle = 3.0208
|
|
E_dihed = 0.3013 E_impro = 0.0000 E_vdwl = 855.8729
|
|
E_coul = 14606.9609 E_long = -19467.7702 Press = 1840.8511
|
|
Volume = 10889.9687
|
|
SHAKE stats (type/ave/delta) on step 404000
|
|
2 1.09005 1.31227e-06
|
|
4 0.945043 3.33067e-16
|
|
5 1.00005 6.04735e-06
|
|
6 109.47 0.000501087
|
|
---------------- Step 404000 ----- CPU = 1091.4296 (sec) ----------------
|
|
TotEng = -3418.4582 KinEng = 619.7748 Temp = 286.1307
|
|
PotEng = -4038.2330 E_bond = 0.0134 E_angle = 2.9824
|
|
E_dihed = 1.1724 E_impro = 0.0000 E_vdwl = 714.9597
|
|
E_coul = 14708.9030 E_long = -19466.2639 Press = -1615.9735
|
|
Volume = 11192.8840
|
|
SHAKE stats (type/ave/delta) on step 405000
|
|
2 1.09001 2.71511e-06
|
|
4 0.945006 0
|
|
5 1.00001 8.49347e-06
|
|
6 109.47 0.00149071
|
|
---------------- Step 405000 ----- CPU = 1094.0552 (sec) ----------------
|
|
TotEng = -3303.6288 KinEng = 651.5407 Temp = 300.7960
|
|
PotEng = -3955.1695 E_bond = 0.2410 E_angle = 2.3866
|
|
E_dihed = 0.1089 E_impro = 0.0000 E_vdwl = 749.2179
|
|
E_coul = 14763.2874 E_long = -19470.4114 Press = -400.7945
|
|
Volume = 11198.5869
|
|
SHAKE stats (type/ave/delta) on step 406000
|
|
2 1.09005 8.64992e-08
|
|
4 0.945039 0
|
|
5 1.00004 4.60018e-06
|
|
6 109.47 0.000374196
|
|
---------------- Step 406000 ----- CPU = 1096.7230 (sec) ----------------
|
|
TotEng = -3353.0392 KinEng = 650.0547 Temp = 300.1099
|
|
PotEng = -4003.0939 E_bond = 0.2557 E_angle = 3.4043
|
|
E_dihed = 0.4497 E_impro = 0.0000 E_vdwl = 724.3362
|
|
E_coul = 14735.9380 E_long = -19467.4777 Press = -553.4780
|
|
Volume = 10807.2960
|
|
SHAKE stats (type/ave/delta) on step 407000
|
|
2 1.09003 4.03683e-07
|
|
4 0.945029 0
|
|
5 1.00003 5.65845e-06
|
|
6 109.47 0.000549996
|
|
---------------- Step 407000 ----- CPU = 1099.4476 (sec) ----------------
|
|
TotEng = -3349.2205 KinEng = 644.9797 Temp = 297.7670
|
|
PotEng = -3994.2002 E_bond = 0.0319 E_angle = 2.4888
|
|
E_dihed = 1.3903 E_impro = 0.0000 E_vdwl = 801.3109
|
|
E_coul = 14667.6784 E_long = -19467.1006 Press = 613.9124
|
|
Volume = 11041.8608
|
|
SHAKE stats (type/ave/delta) on step 408000
|
|
2 1.09002 1.75145e-06
|
|
4 0.945016 0
|
|
5 1.00002 5.63928e-06
|
|
6 109.47 0.000565805
|
|
---------------- Step 408000 ----- CPU = 1102.1015 (sec) ----------------
|
|
TotEng = -3316.7394 KinEng = 657.3775 Temp = 303.4907
|
|
PotEng = -3974.1169 E_bond = 0.4136 E_angle = 4.4176
|
|
E_dihed = 0.0598 E_impro = 0.0000 E_vdwl = 741.6063
|
|
E_coul = 14747.4960 E_long = -19468.1103 Press = -185.8585
|
|
Volume = 10836.5111
|
|
SHAKE stats (type/ave/delta) on step 409000
|
|
2 1.09001 3.29102e-07
|
|
4 0.945011 0
|
|
5 1.00001 4.29883e-06
|
|
6 109.47 0.000463452
|
|
---------------- Step 409000 ----- CPU = 1104.7455 (sec) ----------------
|
|
TotEng = -3328.2954 KinEng = 675.9424 Temp = 312.0615
|
|
PotEng = -4004.2378 E_bond = 0.1825 E_angle = 1.8551
|
|
E_dihed = 1.0115 E_impro = 0.0000 E_vdwl = 823.1354
|
|
E_coul = 14637.1820 E_long = -19467.6043 Press = 1053.4138
|
|
Volume = 11157.7508
|
|
SHAKE stats (type/ave/delta) on step 410000
|
|
2 1.09008 4.61171e-07
|
|
4 0.945067 0
|
|
5 1.00007 4.25911e-06
|
|
6 109.47 0.000376824
|
|
---------------- Step 410000 ----- CPU = 1107.3411 (sec) ----------------
|
|
TotEng = -3350.7400 KinEng = 648.6339 Temp = 299.4540
|
|
PotEng = -3999.3740 E_bond = 0.1569 E_angle = 2.3470
|
|
E_dihed = 0.0454 E_impro = 0.0000 E_vdwl = 759.6253
|
|
E_coul = 14699.0178 E_long = -19460.5663 Press = -290.5335
|
|
Volume = 10954.3062
|
|
SHAKE stats (type/ave/delta) on step 411000
|
|
2 1.09008 6.42357e-07
|
|
4 0.945067 0
|
|
5 1.00007 9.22809e-06
|
|
6 109.47 0.000630561
|
|
---------------- Step 411000 ----- CPU = 1109.9462 (sec) ----------------
|
|
TotEng = -3338.5990 KinEng = 666.3844 Temp = 307.6488
|
|
PotEng = -4004.9834 E_bond = 0.3372 E_angle = 3.6283
|
|
E_dihed = 0.3258 E_impro = 0.0000 E_vdwl = 810.5416
|
|
E_coul = 14645.9086 E_long = -19465.7249 Press = 489.5764
|
|
Volume = 11144.6114
|
|
SHAKE stats (type/ave/delta) on step 412000
|
|
2 1.09008 1.94546e-06
|
|
4 0.945074 7.77156e-16
|
|
5 1.00008 7.9485e-06
|
|
6 109.47 0.000833642
|
|
---------------- Step 412000 ----- CPU = 1112.5467 (sec) ----------------
|
|
TotEng = -3386.5192 KinEng = 655.5448 Temp = 302.6445
|
|
PotEng = -4042.0640 E_bond = 0.1291 E_angle = 2.1516
|
|
E_dihed = 0.8867 E_impro = 0.0000 E_vdwl = 829.7003
|
|
E_coul = 14591.7661 E_long = -19466.6978 Press = 1006.7008
|
|
Volume = 10954.8027
|
|
SHAKE stats (type/ave/delta) on step 413000
|
|
2 1.08999 1.44801e-07
|
|
4 0.944988 0
|
|
5 0.999988 3.85156e-06
|
|
6 109.47 0.000356166
|
|
---------------- Step 413000 ----- CPU = 1115.1670 (sec) ----------------
|
|
TotEng = -3314.8019 KinEng = 639.0727 Temp = 295.0399
|
|
PotEng = -3953.8746 E_bond = 0.7427 E_angle = 5.4049
|
|
E_dihed = 1.1125 E_impro = 0.0000 E_vdwl = 746.7819
|
|
E_coul = 14758.1290 E_long = -19466.0456 Press = 168.6228
|
|
Volume = 10779.3310
|
|
SHAKE stats (type/ave/delta) on step 414000
|
|
2 1.08997 4.17424e-08
|
|
4 0.944977 0
|
|
5 0.999976 3.69924e-06
|
|
6 109.47 0.000380041
|
|
---------------- Step 414000 ----- CPU = 1118.0548 (sec) ----------------
|
|
TotEng = -3329.3244 KinEng = 654.5145 Temp = 302.1689
|
|
PotEng = -3983.8388 E_bond = 1.0814 E_angle = 3.2358
|
|
E_dihed = 0.1673 E_impro = 0.0000 E_vdwl = 753.9130
|
|
E_coul = 14725.4478 E_long = -19467.6843 Press = -3.3285
|
|
Volume = 10965.1171
|
|
SHAKE stats (type/ave/delta) on step 415000
|
|
2 1.08999 3.69487e-06
|
|
4 0.944995 0
|
|
5 0.999994 1.01629e-05
|
|
6 109.47 0.000728664
|
|
---------------- Step 415000 ----- CPU = 1120.9624 (sec) ----------------
|
|
TotEng = -3314.0398 KinEng = 651.3369 Temp = 300.7019
|
|
PotEng = -3965.3767 E_bond = 0.6642 E_angle = 4.6339
|
|
E_dihed = 0.1856 E_impro = 0.0000 E_vdwl = 773.7589
|
|
E_coul = 14721.0009 E_long = -19465.6202 Press = 158.3642
|
|
Volume = 11122.7161
|
|
SHAKE stats (type/ave/delta) on step 416000
|
|
2 1.09011 1.579e-07
|
|
4 0.945093 0
|
|
5 1.0001 3.97706e-06
|
|
6 109.47 0.000361759
|
|
---------------- Step 416000 ----- CPU = 1123.7754 (sec) ----------------
|
|
TotEng = -3341.9031 KinEng = 666.7358 Temp = 307.8111
|
|
PotEng = -4008.6390 E_bond = 0.7251 E_angle = 2.0620
|
|
E_dihed = 1.0052 E_impro = 0.0000 E_vdwl = 793.7229
|
|
E_coul = 14656.8850 E_long = -19463.0393 Press = 649.8119
|
|
Volume = 10863.3521
|
|
SHAKE stats (type/ave/delta) on step 417000
|
|
2 1.08992 8.43386e-07
|
|
4 0.944931 0
|
|
5 0.999928 6.1739e-06
|
|
6 109.47 0.00050335
|
|
---------------- Step 417000 ----- CPU = 1126.6018 (sec) ----------------
|
|
TotEng = -3332.7021 KinEng = 643.8301 Temp = 297.2362
|
|
PotEng = -3976.5322 E_bond = 0.1569 E_angle = 4.5009
|
|
E_dihed = 0.1283 E_impro = 0.0000 E_vdwl = 743.2484
|
|
E_coul = 14743.9695 E_long = -19468.5362 Press = -17.0576
|
|
Volume = 10761.2019
|
|
SHAKE stats (type/ave/delta) on step 418000
|
|
2 1.09015 1.23953e-06
|
|
4 0.945131 0
|
|
5 1.00014 7.20429e-06
|
|
6 109.47 0.000613162
|
|
---------------- Step 418000 ----- CPU = 1129.4901 (sec) ----------------
|
|
TotEng = -3403.3609 KinEng = 648.6419 Temp = 299.4577
|
|
PotEng = -4052.0028 E_bond = 0.5200 E_angle = 3.2037
|
|
E_dihed = 0.1039 E_impro = 0.0000 E_vdwl = 801.7412
|
|
E_coul = 14611.8903 E_long = -19469.4619 Press = 209.8749
|
|
Volume = 10999.9469
|
|
SHAKE stats (type/ave/delta) on step 419000
|
|
2 1.09008 1.07044e-06
|
|
4 0.94507 0
|
|
5 1.00007 7.68457e-06
|
|
6 109.47 0.000871315
|
|
---------------- Step 419000 ----- CPU = 1132.3686 (sec) ----------------
|
|
TotEng = -3315.7679 KinEng = 660.5836 Temp = 304.9708
|
|
PotEng = -3976.3515 E_bond = 0.7827 E_angle = 2.1148
|
|
E_dihed = 1.3124 E_impro = 0.0000 E_vdwl = 718.6323
|
|
E_coul = 14768.6904 E_long = -19467.8841 Press = -913.3280
|
|
Volume = 11119.1610
|
|
SHAKE stats (type/ave/delta) on step 420000
|
|
2 1.09 2.5839e-06
|
|
4 0.944999 0
|
|
5 1 8.64956e-06
|
|
6 109.47 0.000799514
|
|
---------------- Step 420000 ----- CPU = 1135.2346 (sec) ----------------
|
|
TotEng = -3391.3425 KinEng = 638.6592 Temp = 294.8490
|
|
PotEng = -4030.0017 E_bond = 0.0657 E_angle = 4.7094
|
|
E_dihed = 0.2368 E_impro = 0.0000 E_vdwl = 752.0139
|
|
E_coul = 14678.3174 E_long = -19465.3449 Press = -261.8039
|
|
Volume = 10912.9038
|
|
SHAKE stats (type/ave/delta) on step 421000
|
|
2 1.09003 2.11799e-06
|
|
4 0.945022 0
|
|
5 1.00002 8.30311e-06
|
|
6 109.47 0.000707228
|
|
---------------- Step 421000 ----- CPU = 1138.1573 (sec) ----------------
|
|
TotEng = -3314.0822 KinEng = 657.0660 Temp = 303.3468
|
|
PotEng = -3971.1482 E_bond = 0.0206 E_angle = 2.7622
|
|
E_dihed = 0.1096 E_impro = 0.0000 E_vdwl = 769.6054
|
|
E_coul = 14723.7551 E_long = -19467.4011 Press = 388.5466
|
|
Volume = 10827.0551
|
|
SHAKE stats (type/ave/delta) on step 422000
|
|
2 1.08994 9.08788e-07
|
|
4 0.944946 0
|
|
5 0.999944 6.07638e-06
|
|
6 109.47 0.000603916
|
|
---------------- Step 422000 ----- CPU = 1140.9669 (sec) ----------------
|
|
TotEng = -3307.4582 KinEng = 650.6940 Temp = 300.4051
|
|
PotEng = -3958.1522 E_bond = 0.4039 E_angle = 2.9363
|
|
E_dihed = 0.8416 E_impro = 0.0000 E_vdwl = 777.0922
|
|
E_coul = 14723.7141 E_long = -19463.1404 Press = 309.4273
|
|
Volume = 11240.9271
|
|
SHAKE stats (type/ave/delta) on step 423000
|
|
2 1.09006 3.85531e-07
|
|
4 0.945056 0
|
|
5 1.00006 7.08519e-06
|
|
6 109.47 0.00061013
|
|
---------------- Step 423000 ----- CPU = 1143.7841 (sec) ----------------
|
|
TotEng = -3380.3023 KinEng = 636.0920 Temp = 293.6638
|
|
PotEng = -4016.3943 E_bond = 1.3046 E_angle = 1.8665
|
|
E_dihed = 0.8397 E_impro = 0.0000 E_vdwl = 800.6107
|
|
E_coul = 14644.1222 E_long = -19465.1381 Press = 810.3793
|
|
Volume = 10951.1166
|
|
SHAKE stats (type/ave/delta) on step 424000
|
|
2 1.08995 1.13837e-06
|
|
4 0.944956 0
|
|
5 0.999954 6.32373e-06
|
|
6 109.47 0.000499148
|
|
---------------- Step 424000 ----- CPU = 1146.7430 (sec) ----------------
|
|
TotEng = -3341.6561 KinEng = 655.0988 Temp = 302.4386
|
|
PotEng = -3996.7548 E_bond = 0.1821 E_angle = 2.8917
|
|
E_dihed = 0.8285 E_impro = 0.0000 E_vdwl = 792.6268
|
|
E_coul = 14675.8514 E_long = -19469.1353 Press = 485.0505
|
|
Volume = 10924.0108
|
|
SHAKE stats (type/ave/delta) on step 425000
|
|
2 1.09001 2.15442e-07
|
|
4 0.945005 0
|
|
5 1.00001 4.97561e-06
|
|
6 109.47 0.000416984
|
|
---------------- Step 425000 ----- CPU = 1149.5945 (sec) ----------------
|
|
TotEng = -3396.9108 KinEng = 649.6842 Temp = 299.9389
|
|
PotEng = -4046.5950 E_bond = 0.2652 E_angle = 3.6777
|
|
E_dihed = 1.3824 E_impro = 0.0000 E_vdwl = 827.4301
|
|
E_coul = 14587.5754 E_long = -19466.9258 Press = 1037.6102
|
|
Volume = 10833.5339
|
|
SHAKE stats (type/ave/delta) on step 426000
|
|
2 1.09002 1.12093e-07
|
|
4 0.94502 0
|
|
5 1.00002 3.82271e-06
|
|
6 109.47 0.000356432
|
|
---------------- Step 426000 ----- CPU = 1152.2111 (sec) ----------------
|
|
TotEng = -3367.6051 KinEng = 648.6733 Temp = 299.4722
|
|
PotEng = -4016.2784 E_bond = 0.1614 E_angle = 2.7677
|
|
E_dihed = 0.5350 E_impro = 0.0000 E_vdwl = 777.3123
|
|
E_coul = 14669.5935 E_long = -19466.6484 Press = -151.5499
|
|
Volume = 11093.0204
|
|
SHAKE stats (type/ave/delta) on step 427000
|
|
2 1.09005 8.18981e-08
|
|
4 0.94504 0
|
|
5 1.00004 4.21547e-06
|
|
6 109.47 0.000382573
|
|
---------------- Step 427000 ----- CPU = 1154.8863 (sec) ----------------
|
|
TotEng = -3310.2855 KinEng = 686.0633 Temp = 316.7340
|
|
PotEng = -3996.3488 E_bond = 1.1569 E_angle = 2.9977
|
|
E_dihed = 0.5794 E_impro = 0.0000 E_vdwl = 730.8883
|
|
E_coul = 14734.4545 E_long = -19466.4256 Press = -745.1493
|
|
Volume = 11035.7610
|
|
SHAKE stats (type/ave/delta) on step 428000
|
|
2 1.08998 3.85911e-06
|
|
4 0.944987 0
|
|
5 0.999986 7.36772e-06
|
|
6 109.47 0.000766733
|
|
---------------- Step 428000 ----- CPU = 1157.5173 (sec) ----------------
|
|
TotEng = -3312.3528 KinEng = 667.2694 Temp = 308.0574
|
|
PotEng = -3979.6222 E_bond = 0.1477 E_angle = 1.4403
|
|
E_dihed = 0.7794 E_impro = 0.0000 E_vdwl = 758.8933
|
|
E_coul = 14724.7002 E_long = -19465.5832 Press = 20.6517
|
|
Volume = 10991.1008
|
|
SHAKE stats (type/ave/delta) on step 429000
|
|
2 1.09006 1.09622e-06
|
|
4 0.945056 5.55112e-16
|
|
5 1.00006 5.73172e-06
|
|
6 109.47 0.000650669
|
|
---------------- Step 429000 ----- CPU = 1160.1371 (sec) ----------------
|
|
TotEng = -3398.1920 KinEng = 655.7454 Temp = 302.7371
|
|
PotEng = -4053.9373 E_bond = 0.1533 E_angle = 2.3783
|
|
E_dihed = 0.2422 E_impro = 0.0000 E_vdwl = 778.2662
|
|
E_coul = 14632.6663 E_long = -19467.6436 Press = -180.0069
|
|
Volume = 10882.2268
|
|
SHAKE stats (type/ave/delta) on step 430000
|
|
2 1.08992 4.18988e-07
|
|
4 0.944933 0
|
|
5 0.999931 5.14724e-06
|
|
6 109.47 0.000428544
|
|
---------------- Step 430000 ----- CPU = 1162.7794 (sec) ----------------
|
|
TotEng = -3377.0390 KinEng = 640.2883 Temp = 295.6011
|
|
PotEng = -4017.3273 E_bond = 0.5547 E_angle = 1.8380
|
|
E_dihed = 0.2782 E_impro = 0.0000 E_vdwl = 742.1870
|
|
E_coul = 14706.2524 E_long = -19468.4376 Press = -1006.2710
|
|
Volume = 11177.5186
|
|
SHAKE stats (type/ave/delta) on step 431000
|
|
2 1.08991 7.88793e-07
|
|
4 0.944921 0
|
|
5 0.999917 3.69503e-06
|
|
6 109.47 0.000382438
|
|
---------------- Step 431000 ----- CPU = 1165.4242 (sec) ----------------
|
|
TotEng = -3360.2363 KinEng = 651.0535 Temp = 300.5710
|
|
PotEng = -4011.2898 E_bond = 0.0524 E_angle = 4.6391
|
|
E_dihed = 0.3979 E_impro = 0.0000 E_vdwl = 734.5556
|
|
E_coul = 14717.6817 E_long = -19468.6164 Press = -487.8752
|
|
Volume = 10776.7491
|
|
SHAKE stats (type/ave/delta) on step 432000
|
|
2 1.09 5.99793e-07
|
|
4 0.944999 1.44329e-15
|
|
5 0.999999 5.9579e-06
|
|
6 109.47 0.00045814
|
|
---------------- Step 432000 ----- CPU = 1168.0215 (sec) ----------------
|
|
TotEng = -3356.7514 KinEng = 659.0129 Temp = 304.2456
|
|
PotEng = -4015.7643 E_bond = 0.2769 E_angle = 4.4145
|
|
E_dihed = 0.9473 E_impro = 0.0000 E_vdwl = 740.0009
|
|
E_coul = 14706.1084 E_long = -19467.5122 Press = -401.4557
|
|
Volume = 10820.7360
|
|
SHAKE stats (type/ave/delta) on step 433000
|
|
2 1.09005 2.57043e-07
|
|
4 0.945043 0
|
|
5 1.00005 4.19752e-06
|
|
6 109.47 0.000436636
|
|
---------------- Step 433000 ----- CPU = 1170.6308 (sec) ----------------
|
|
TotEng = -3374.3361 KinEng = 669.1234 Temp = 308.9134
|
|
PotEng = -4043.4595 E_bond = 1.3763 E_angle = 4.7963
|
|
E_dihed = 1.1594 E_impro = 0.0000 E_vdwl = 784.1410
|
|
E_coul = 14634.0828 E_long = -19469.0153 Press = 94.3268
|
|
Volume = 10793.9365
|
|
SHAKE stats (type/ave/delta) on step 434000
|
|
2 1.09001 2.36582e-06
|
|
4 0.945008 0
|
|
5 1.00001 6.66783e-06
|
|
6 109.47 0.000593592
|
|
---------------- Step 434000 ----- CPU = 1173.2302 (sec) ----------------
|
|
TotEng = -3372.0547 KinEng = 634.3231 Temp = 292.8471
|
|
PotEng = -4006.3778 E_bond = 0.8974 E_angle = 4.9557
|
|
E_dihed = 0.0618 E_impro = 0.0000 E_vdwl = 770.6288
|
|
E_coul = 14684.5235 E_long = -19467.4450 Press = -12.6286
|
|
Volume = 10670.7440
|
|
SHAKE stats (type/ave/delta) on step 435000
|
|
2 1.09011 7.3566e-07
|
|
4 0.945091 0
|
|
5 1.0001 9.34062e-06
|
|
6 109.47 0.000865106
|
|
---------------- Step 435000 ----- CPU = 1175.8924 (sec) ----------------
|
|
TotEng = -3409.6422 KinEng = 652.7023 Temp = 301.3323
|
|
PotEng = -4062.3445 E_bond = 0.5660 E_angle = 5.4738
|
|
E_dihed = 0.1030 E_impro = 0.0000 E_vdwl = 784.9160
|
|
E_coul = 14610.7149 E_long = -19464.1180 Press = 113.0003
|
|
Volume = 10677.8638
|
|
SHAKE stats (type/ave/delta) on step 436000
|
|
2 1.08993 2.48648e-06
|
|
4 0.944936 0
|
|
5 0.999934 5.95521e-06
|
|
6 109.47 0.00055313
|
|
---------------- Step 436000 ----- CPU = 1178.6552 (sec) ----------------
|
|
TotEng = -3372.8786 KinEng = 641.8354 Temp = 296.3153
|
|
PotEng = -4014.7141 E_bond = 2.0492 E_angle = 3.4245
|
|
E_dihed = 0.5097 E_impro = 0.0000 E_vdwl = 750.4101
|
|
E_coul = 14695.5619 E_long = -19466.6695 Press = -470.9076
|
|
Volume = 11022.8067
|
|
SHAKE stats (type/ave/delta) on step 437000
|
|
2 1.09002 2.99729e-06
|
|
4 0.945015 0
|
|
5 1.00002 5.20105e-06
|
|
6 109.47 0.000510732
|
|
---------------- Step 437000 ----- CPU = 1181.2157 (sec) ----------------
|
|
TotEng = -3354.8412 KinEng = 693.3641 Temp = 320.1045
|
|
PotEng = -4048.2054 E_bond = 1.6495 E_angle = 4.8827
|
|
E_dihed = 1.8663 E_impro = 0.0000 E_vdwl = 843.2874
|
|
E_coul = 14568.9322 E_long = -19468.8234 Press = 1019.1185
|
|
Volume = 11035.6379
|
|
SHAKE stats (type/ave/delta) on step 438000
|
|
2 1.08991 2.66563e-06
|
|
4 0.944922 0
|
|
5 0.999919 7.15845e-06
|
|
6 109.47 0.000668446
|
|
---------------- Step 438000 ----- CPU = 1183.7550 (sec) ----------------
|
|
TotEng = -3373.3152 KinEng = 635.7357 Temp = 293.4993
|
|
PotEng = -4009.0510 E_bond = 1.5388 E_angle = 3.0041
|
|
E_dihed = 0.0957 E_impro = 0.0000 E_vdwl = 721.1686
|
|
E_coul = 14733.8436 E_long = -19468.7018 Press = -981.0972
|
|
Volume = 11029.7856
|
|
SHAKE stats (type/ave/delta) on step 439000
|
|
2 1.08985 2.52233e-06
|
|
4 0.944872 0
|
|
5 0.999862 6.78158e-06
|
|
6 109.47 0.000789159
|
|
---------------- Step 439000 ----- CPU = 1186.3425 (sec) ----------------
|
|
TotEng = -3345.4673 KinEng = 661.5874 Temp = 305.4342
|
|
PotEng = -4007.0547 E_bond = 1.8064 E_angle = 4.1545
|
|
E_dihed = 0.2321 E_impro = 0.0000 E_vdwl = 786.9248
|
|
E_coul = 14669.5788 E_long = -19469.7511 Press = 805.4880
|
|
Volume = 10711.9585
|
|
SHAKE stats (type/ave/delta) on step 440000
|
|
2 1.08999 4.544e-06
|
|
4 0.944993 0
|
|
5 0.999993 1.47642e-05
|
|
6 109.47 0.0010107
|
|
---------------- Step 440000 ----- CPU = 1188.9125 (sec) ----------------
|
|
TotEng = -3310.5886 KinEng = 663.9857 Temp = 306.5414
|
|
PotEng = -3974.5743 E_bond = 1.8042 E_angle = 4.6140
|
|
E_dihed = 0.5635 E_impro = 0.0000 E_vdwl = 733.8489
|
|
E_coul = 14753.0864 E_long = -19468.4914 Press = -532.8759
|
|
Volume = 11067.5186
|
|
SHAKE stats (type/ave/delta) on step 441000
|
|
2 1.09006 2.26761e-06
|
|
4 0.945058 0
|
|
5 1.00006 8.91272e-06
|
|
6 109.47 0.00115465
|
|
---------------- Step 441000 ----- CPU = 1191.5047 (sec) ----------------
|
|
TotEng = -3384.4051 KinEng = 635.3953 Temp = 293.3421
|
|
PotEng = -4019.8004 E_bond = 1.4262 E_angle = 5.6960
|
|
E_dihed = 0.2955 E_impro = 0.0000 E_vdwl = 799.5853
|
|
E_coul = 14640.6399 E_long = -19467.4433 Press = 636.6490
|
|
Volume = 10832.6727
|
|
SHAKE stats (type/ave/delta) on step 442000
|
|
2 1.0899 9.11588e-07
|
|
4 0.944909 0
|
|
5 0.999904 3.63223e-06
|
|
6 109.47 0.000396427
|
|
---------------- Step 442000 ----- CPU = 1194.0711 (sec) ----------------
|
|
TotEng = -3323.9623 KinEng = 664.9273 Temp = 306.9762
|
|
PotEng = -3988.8896 E_bond = 1.6703 E_angle = 5.1864
|
|
E_dihed = 1.8878 E_impro = 0.0000 E_vdwl = 760.5443
|
|
E_coul = 14712.0623 E_long = -19470.2406 Press = -312.5707
|
|
Volume = 11177.9659
|
|
SHAKE stats (type/ave/delta) on step 443000
|
|
2 1.0899 3.01349e-07
|
|
4 0.94491 0
|
|
5 0.999906 4.75449e-06
|
|
6 109.47 0.000370019
|
|
---------------- Step 443000 ----- CPU = 1196.6901 (sec) ----------------
|
|
TotEng = -3439.5887 KinEng = 612.0818 Temp = 282.5790
|
|
PotEng = -4051.6705 E_bond = 1.4399 E_angle = 5.8163
|
|
E_dihed = 0.5051 E_impro = 0.0000 E_vdwl = 751.7592
|
|
E_coul = 14656.1699 E_long = -19467.3609 Press = -595.6263
|
|
Volume = 10861.9590
|
|
SHAKE stats (type/ave/delta) on step 444000
|
|
2 1.08994 1.23639e-06
|
|
4 0.944948 0
|
|
5 0.999946 4.8313e-06
|
|
6 109.47 0.0005523
|
|
---------------- Step 444000 ----- CPU = 1199.2751 (sec) ----------------
|
|
TotEng = -3330.3978 KinEng = 638.8552 Temp = 294.9395
|
|
PotEng = -3969.2530 E_bond = 3.9552 E_angle = 3.0935
|
|
E_dihed = 0.6125 E_impro = 0.0000 E_vdwl = 724.4889
|
|
E_coul = 14766.0047 E_long = -19467.4078 Press = -576.2201
|
|
Volume = 10717.0335
|
|
SHAKE stats (type/ave/delta) on step 445000
|
|
2 1.08996 3.02262e-06
|
|
4 0.944963 0
|
|
5 0.999961 8.7832e-06
|
|
6 109.47 0.000726096
|
|
---------------- Step 445000 ----- CPU = 1201.9147 (sec) ----------------
|
|
TotEng = -3315.2391 KinEng = 652.2345 Temp = 301.1163
|
|
PotEng = -3967.4736 E_bond = 0.9438 E_angle = 3.8878
|
|
E_dihed = 0.0703 E_impro = 0.0000 E_vdwl = 719.6493
|
|
E_coul = 14778.5866 E_long = -19470.6113 Press = -870.1699
|
|
Volume = 11061.3843
|
|
SHAKE stats (type/ave/delta) on step 446000
|
|
2 1.09008 2.99724e-06
|
|
4 0.945073 0
|
|
5 1.00008 1.22925e-05
|
|
6 109.47 0.000895912
|
|
---------------- Step 446000 ----- CPU = 1204.4231 (sec) ----------------
|
|
TotEng = -3408.9747 KinEng = 634.6900 Temp = 293.0165
|
|
PotEng = -4043.6647 E_bond = 1.7994 E_angle = 2.6226
|
|
E_dihed = 0.2130 E_impro = 0.0000 E_vdwl = 766.4188
|
|
E_coul = 14654.1358 E_long = -19468.8544 Press = -288.3443
|
|
Volume = 11164.5667
|
|
SHAKE stats (type/ave/delta) on step 447000
|
|
2 1.09006 1.19703e-06
|
|
4 0.945054 0
|
|
5 1.00006 6.68032e-06
|
|
6 109.47 0.000698104
|
|
---------------- Step 447000 ----- CPU = 1206.9320 (sec) ----------------
|
|
TotEng = -3420.4664 KinEng = 609.5668 Temp = 281.4179
|
|
PotEng = -4030.0333 E_bond = 1.6178 E_angle = 3.3250
|
|
E_dihed = 0.1643 E_impro = 0.0000 E_vdwl = 793.0920
|
|
E_coul = 14638.6161 E_long = -19466.8484 Press = -204.7980
|
|
Volume = 11201.4858
|
|
SHAKE stats (type/ave/delta) on step 448000
|
|
2 1.08996 8.99613e-07
|
|
4 0.944962 0
|
|
5 0.99996 5.82134e-06
|
|
6 109.47 0.000431786
|
|
---------------- Step 448000 ----- CPU = 1209.4803 (sec) ----------------
|
|
TotEng = -3338.8331 KinEng = 671.0701 Temp = 309.8121
|
|
PotEng = -4009.9031 E_bond = 0.1359 E_angle = 2.4039
|
|
E_dihed = 1.2107 E_impro = 0.0000 E_vdwl = 780.0115
|
|
E_coul = 14673.6392 E_long = -19467.3043 Press = 356.1278
|
|
Volume = 10908.0739
|
|
SHAKE stats (type/ave/delta) on step 449000
|
|
2 1.08986 2.13761e-07
|
|
4 0.944881 2.66454e-15
|
|
5 0.999875 5.67006e-06
|
|
6 109.47 0.000395408
|
|
---------------- Step 449000 ----- CPU = 1212.0095 (sec) ----------------
|
|
TotEng = -3421.9590 KinEng = 615.7887 Temp = 284.2904
|
|
PotEng = -4037.7477 E_bond = 0.8332 E_angle = 3.5458
|
|
E_dihed = 0.3097 E_impro = 0.0000 E_vdwl = 766.2296
|
|
E_coul = 14659.6954 E_long = -19468.3616 Press = -397.5488
|
|
Volume = 10802.0569
|
|
SHAKE stats (type/ave/delta) on step 450000
|
|
2 1.08992 7.29499e-07
|
|
4 0.944932 0
|
|
5 0.999928 5.04619e-06
|
|
6 109.47 0.000428145
|
|
---------------- Step 450000 ----- CPU = 1214.8477 (sec) ----------------
|
|
TotEng = -3345.1680 KinEng = 655.6015 Temp = 302.6707
|
|
PotEng = -4000.7694 E_bond = 0.6693 E_angle = 3.9286
|
|
E_dihed = 0.2035 E_impro = 0.0000 E_vdwl = 805.7874
|
|
E_coul = 14657.2399 E_long = -19468.5982 Press = 1520.2477
|
|
Volume = 10543.6148
|
|
SHAKE stats (type/ave/delta) on step 451000
|
|
2 1.08998 1.23885e-07
|
|
4 0.944983 0
|
|
5 0.999982 3.9996e-06
|
|
6 109.47 0.000346938
|
|
---------------- Step 451000 ----- CPU = 1217.5173 (sec) ----------------
|
|
TotEng = -3347.1018 KinEng = 621.3187 Temp = 286.8434
|
|
PotEng = -3968.4205 E_bond = 0.4903 E_angle = 3.9434
|
|
E_dihed = 0.5783 E_impro = 0.0000 E_vdwl = 741.9620
|
|
E_coul = 14748.1301 E_long = -19463.5246 Press = -751.6611
|
|
Volume = 11178.3681
|
|
SHAKE stats (type/ave/delta) on step 452000
|
|
2 1.09005 2.93597e-06
|
|
4 0.945045 6.66134e-16
|
|
5 1.00005 6.27392e-06
|
|
6 109.47 0.000798205
|
|
---------------- Step 452000 ----- CPU = 1220.1499 (sec) ----------------
|
|
TotEng = -3293.8863 KinEng = 655.0957 Temp = 302.4372
|
|
PotEng = -3948.9820 E_bond = 1.4989 E_angle = 3.4881
|
|
E_dihed = 1.4455 E_impro = 0.0000 E_vdwl = 786.9720
|
|
E_coul = 14720.6065 E_long = -19462.9929 Press = 558.9432
|
|
Volume = 11079.7720
|
|
SHAKE stats (type/ave/delta) on step 453000
|
|
2 1.08999 9.1779e-07
|
|
4 0.944991 1.11022e-15
|
|
5 0.999992 6.18295e-06
|
|
6 109.47 0.000444998
|
|
---------------- Step 453000 ----- CPU = 1222.7825 (sec) ----------------
|
|
TotEng = -3360.6769 KinEng = 658.3429 Temp = 303.9363
|
|
PotEng = -4019.0198 E_bond = 0.1573 E_angle = 7.1020
|
|
E_dihed = 0.4396 E_impro = 0.0000 E_vdwl = 799.5422
|
|
E_coul = 14642.8631 E_long = -19469.1240 Press = 586.6360
|
|
Volume = 10831.7772
|
|
SHAKE stats (type/ave/delta) on step 454000
|
|
2 1.09001 3.7514e-06
|
|
4 0.945011 0
|
|
5 1.00001 4.4186e-06
|
|
6 109.47 0.000516405
|
|
---------------- Step 454000 ----- CPU = 1225.4476 (sec) ----------------
|
|
TotEng = -3370.6874 KinEng = 647.5605 Temp = 298.9584
|
|
PotEng = -4018.2479 E_bond = 0.8583 E_angle = 2.6025
|
|
E_dihed = 0.4948 E_impro = 0.0000 E_vdwl = 765.4836
|
|
E_coul = 14679.8602 E_long = -19467.5473 Press = -124.7778
|
|
Volume = 10825.4362
|
|
SHAKE stats (type/ave/delta) on step 455000
|
|
2 1.09 2.06709e-06
|
|
4 0.945 1.55431e-15
|
|
5 1 6.99437e-06
|
|
6 109.47 0.000767804
|
|
---------------- Step 455000 ----- CPU = 1228.1374 (sec) ----------------
|
|
TotEng = -3340.2564 KinEng = 638.8229 Temp = 294.9246
|
|
PotEng = -3979.0794 E_bond = 0.5014 E_angle = 5.7367
|
|
E_dihed = 0.5053 E_impro = 0.0000 E_vdwl = 767.3838
|
|
E_coul = 14713.4359 E_long = -19466.6424 Press = 70.3053
|
|
Volume = 11080.0234
|
|
SHAKE stats (type/ave/delta) on step 456000
|
|
2 1.08995 1.59482e-06
|
|
4 0.944958 0
|
|
5 0.999956 7.22158e-06
|
|
6 109.47 0.000639708
|
|
---------------- Step 456000 ----- CPU = 1230.7838 (sec) ----------------
|
|
TotEng = -3322.2912 KinEng = 656.8700 Temp = 303.2563
|
|
PotEng = -3979.1612 E_bond = 0.0809 E_angle = 6.2984
|
|
E_dihed = 1.0438 E_impro = 0.0000 E_vdwl = 731.0592
|
|
E_coul = 14748.1198 E_long = -19465.7633 Press = -912.8845
|
|
Volume = 11194.8110
|
|
SHAKE stats (type/ave/delta) on step 457000
|
|
2 1.08991 3.27979e-07
|
|
4 0.944923 0
|
|
5 0.999919 4.355e-06
|
|
6 109.47 0.000406848
|
|
---------------- Step 457000 ----- CPU = 1233.4526 (sec) ----------------
|
|
TotEng = -3334.0917 KinEng = 644.9017 Temp = 297.7309
|
|
PotEng = -3978.9934 E_bond = 0.5806 E_angle = 6.8471
|
|
E_dihed = 1.0941 E_impro = 0.0000 E_vdwl = 743.4524
|
|
E_coul = 14737.0807 E_long = -19468.0484 Press = -628.8360
|
|
Volume = 11162.6563
|
|
SHAKE stats (type/ave/delta) on step 458000
|
|
2 1.09001 1.54861e-06
|
|
4 0.94501 0
|
|
5 1.00001 3.83402e-06
|
|
6 109.47 0.000378019
|
|
---------------- Step 458000 ----- CPU = 1236.0681 (sec) ----------------
|
|
TotEng = -3375.0137 KinEng = 640.3970 Temp = 295.6513
|
|
PotEng = -4015.4107 E_bond = 0.2652 E_angle = 5.6324
|
|
E_dihed = 0.4994 E_impro = 0.0000 E_vdwl = 831.4706
|
|
E_coul = 14613.8644 E_long = -19467.1426 Press = 993.2600
|
|
Volume = 11028.8514
|
|
SHAKE stats (type/ave/delta) on step 459000
|
|
2 1.09001 3.84457e-07
|
|
4 0.945013 0
|
|
5 1.00001 4.35378e-06
|
|
6 109.47 0.000454379
|
|
---------------- Step 459000 ----- CPU = 1238.6848 (sec) ----------------
|
|
TotEng = -3414.4579 KinEng = 639.6043 Temp = 295.2853
|
|
PotEng = -4054.0621 E_bond = 0.3406 E_angle = 3.3302
|
|
E_dihed = 1.3583 E_impro = 0.0000 E_vdwl = 801.2787
|
|
E_coul = 14610.2999 E_long = -19470.6699 Press = 428.7730
|
|
Volume = 10781.8768
|
|
SHAKE stats (type/ave/delta) on step 460000
|
|
2 1.08998 1.52662e-06
|
|
4 0.944987 0
|
|
5 0.999987 1.00966e-05
|
|
6 109.47 0.000616873
|
|
---------------- Step 460000 ----- CPU = 1241.3320 (sec) ----------------
|
|
TotEng = -3305.5132 KinEng = 650.2126 Temp = 300.1828
|
|
PotEng = -3955.7257 E_bond = 1.8850 E_angle = 4.8529
|
|
E_dihed = 0.3186 E_impro = 0.0000 E_vdwl = 801.3220
|
|
E_coul = 14702.2570 E_long = -19466.3613 Press = 838.7476
|
|
Volume = 10985.2881
|
|
SHAKE stats (type/ave/delta) on step 461000
|
|
2 1.08996 2.87511e-06
|
|
4 0.944968 0
|
|
5 0.999967 8.58862e-06
|
|
6 109.47 0.000791753
|
|
---------------- Step 461000 ----- CPU = 1243.9824 (sec) ----------------
|
|
TotEng = -3346.8680 KinEng = 636.5991 Temp = 293.8979
|
|
PotEng = -3983.4671 E_bond = 0.8957 E_angle = 4.6776
|
|
E_dihed = 0.6231 E_impro = 0.0000 E_vdwl = 721.3599
|
|
E_coul = 14759.0363 E_long = -19470.0598 Press = -1045.5545
|
|
Volume = 11000.6160
|
|
SHAKE stats (type/ave/delta) on step 462000
|
|
2 1.09002 2.12777e-07
|
|
4 0.94502 0
|
|
5 1.00002 4.28993e-06
|
|
6 109.47 0.000418122
|
|
---------------- Step 462000 ----- CPU = 1246.6422 (sec) ----------------
|
|
TotEng = -3359.1795 KinEng = 632.2173 Temp = 291.8749
|
|
PotEng = -3991.3968 E_bond = 0.2140 E_angle = 3.7194
|
|
E_dihed = 1.0402 E_impro = 0.0000 E_vdwl = 771.4396
|
|
E_coul = 14698.4438 E_long = -19466.2539 Press = 160.4773
|
|
Volume = 10975.4928
|
|
SHAKE stats (type/ave/delta) on step 463000
|
|
2 1.0901 1.09773e-06
|
|
4 0.945088 0
|
|
5 1.00009 6.36878e-06
|
|
6 109.47 0.000572807
|
|
---------------- Step 463000 ----- CPU = 1249.6638 (sec) ----------------
|
|
TotEng = -3372.7184 KinEng = 612.9934 Temp = 282.9999
|
|
PotEng = -3985.7117 E_bond = 0.0530 E_angle = 5.3491
|
|
E_dihed = 0.2455 E_impro = 0.0000 E_vdwl = 749.0976
|
|
E_coul = 14726.8905 E_long = -19467.3474 Press = -568.3287
|
|
Volume = 11221.9343
|
|
SHAKE stats (type/ave/delta) on step 464000
|
|
2 1.09001 2.41183e-06
|
|
4 0.945014 0
|
|
5 1.00001 8.70219e-06
|
|
6 109.47 0.000779894
|
|
---------------- Step 464000 ----- CPU = 1252.4009 (sec) ----------------
|
|
TotEng = -3352.4129 KinEng = 662.6910 Temp = 305.9437
|
|
PotEng = -4015.1038 E_bond = 0.3505 E_angle = 4.7078
|
|
E_dihed = 0.1985 E_impro = 0.0000 E_vdwl = 777.4651
|
|
E_coul = 14665.6409 E_long = -19463.4667 Press = 224.4900
|
|
Volume = 10970.8999
|
|
SHAKE stats (type/ave/delta) on step 465000
|
|
2 1.0901 1.08235e-06
|
|
4 0.945084 0
|
|
5 1.00009 6.21445e-06
|
|
6 109.47 0.000493818
|
|
---------------- Step 465000 ----- CPU = 1255.2326 (sec) ----------------
|
|
TotEng = -3378.2933 KinEng = 649.4761 Temp = 299.8428
|
|
PotEng = -4027.7694 E_bond = 0.6832 E_angle = 1.5745
|
|
E_dihed = 0.3677 E_impro = 0.0000 E_vdwl = 763.5389
|
|
E_coul = 14675.0328 E_long = -19468.9666 Press = 48.3177
|
|
Volume = 10853.3379
|
|
SHAKE stats (type/ave/delta) on step 466000
|
|
2 1.08988 2.17128e-06
|
|
4 0.9449 0
|
|
5 0.999895 5.87831e-06
|
|
6 109.47 0.000650432
|
|
---------------- Step 466000 ----- CPU = 1258.0482 (sec) ----------------
|
|
TotEng = -3377.4966 KinEng = 653.3921 Temp = 301.6507
|
|
PotEng = -4030.8888 E_bond = 0.0390 E_angle = 5.3458
|
|
E_dihed = 1.6962 E_impro = 0.0000 E_vdwl = 791.1787
|
|
E_coul = 14637.6834 E_long = -19466.8318 Press = 922.7651
|
|
Volume = 10492.0647
|
|
SHAKE stats (type/ave/delta) on step 467000
|
|
2 1.09007 2.25406e-07
|
|
4 0.945064 0
|
|
5 1.00007 4.21822e-06
|
|
6 109.47 0.000372805
|
|
---------------- Step 467000 ----- CPU = 1260.8570 (sec) ----------------
|
|
TotEng = -3383.0840 KinEng = 644.9923 Temp = 297.7728
|
|
PotEng = -4028.0763 E_bond = 1.0490 E_angle = 2.5025
|
|
E_dihed = 2.0767 E_impro = 0.0000 E_vdwl = 699.1517
|
|
E_coul = 14736.0568 E_long = -19468.9130 Press = -1439.1008
|
|
Volume = 10793.5064
|
|
SHAKE stats (type/ave/delta) on step 468000
|
|
2 1.09002 1.10058e-06
|
|
4 0.945022 0
|
|
5 1.00002 6.19963e-06
|
|
6 109.47 0.000791669
|
|
---------------- Step 468000 ----- CPU = 1263.7230 (sec) ----------------
|
|
TotEng = -3393.5777 KinEng = 614.8442 Temp = 283.8544
|
|
PotEng = -4008.4219 E_bond = 0.8910 E_angle = 4.4620
|
|
E_dihed = 0.0304 E_impro = 0.0000 E_vdwl = 792.9610
|
|
E_coul = 14659.1699 E_long = -19465.9362 Press = 542.9014
|
|
Volume = 10944.5469
|
|
SHAKE stats (type/ave/delta) on step 469000
|
|
2 1.09002 6.62383e-07
|
|
4 0.945014 0
|
|
5 1.00002 5.33693e-06
|
|
6 109.47 0.000463904
|
|
---------------- Step 469000 ----- CPU = 1266.4952 (sec) ----------------
|
|
TotEng = -3364.8393 KinEng = 642.7696 Temp = 296.7466
|
|
PotEng = -4007.6088 E_bond = 2.1943 E_angle = 3.2014
|
|
E_dihed = 0.2136 E_impro = 0.0000 E_vdwl = 780.0427
|
|
E_coul = 14674.1003 E_long = -19467.3611 Press = 25.9530
|
|
Volume = 11116.6341
|
|
SHAKE stats (type/ave/delta) on step 470000
|
|
2 1.09014 6.87679e-07
|
|
4 0.945121 0
|
|
5 1.00013 5.3371e-06
|
|
6 109.47 0.000501379
|
|
---------------- Step 470000 ----- CPU = 1269.3149 (sec) ----------------
|
|
TotEng = -3296.8045 KinEng = 692.5568 Temp = 319.7318
|
|
PotEng = -3989.3614 E_bond = 2.2655 E_angle = 6.8212
|
|
E_dihed = 0.2935 E_impro = 0.0000 E_vdwl = 727.0677
|
|
E_coul = 14740.4421 E_long = -19466.2513 Press = -906.3629
|
|
Volume = 10913.6972
|
|
SHAKE stats (type/ave/delta) on step 471000
|
|
2 1.09017 3.87841e-07
|
|
4 0.945143 0
|
|
5 1.00015 3.99946e-06
|
|
6 109.47 0.00035536
|
|
---------------- Step 471000 ----- CPU = 1272.1836 (sec) ----------------
|
|
TotEng = -3354.5095 KinEng = 671.6471 Temp = 310.0785
|
|
PotEng = -4026.1566 E_bond = 0.0551 E_angle = 3.8819
|
|
E_dihed = 0.2896 E_impro = 0.0000 E_vdwl = 778.0326
|
|
E_coul = 14660.1459 E_long = -19468.5616 Press = 446.9443
|
|
Volume = 10618.2484
|
|
SHAKE stats (type/ave/delta) on step 472000
|
|
2 1.09004 1.3656e-06
|
|
4 0.945034 0
|
|
5 1.00004 6.78843e-06
|
|
6 109.47 0.000632264
|
|
---------------- Step 472000 ----- CPU = 1275.0313 (sec) ----------------
|
|
TotEng = -3360.5815 KinEng = 648.6035 Temp = 299.4399
|
|
PotEng = -4009.1850 E_bond = 0.3710 E_angle = 4.6000
|
|
E_dihed = 0.4691 E_impro = 0.0000 E_vdwl = 731.4705
|
|
E_coul = 14720.7217 E_long = -19466.8173 Press = -472.5935
|
|
Volume = 10809.3410
|
|
SHAKE stats (type/ave/delta) on step 473000
|
|
2 1.09014 2.77885e-06
|
|
4 0.945121 0
|
|
5 1.00013 7.95276e-06
|
|
6 109.47 0.000704654
|
|
---------------- Step 473000 ----- CPU = 1277.8597 (sec) ----------------
|
|
TotEng = -3398.1276 KinEng = 636.0882 Temp = 293.6620
|
|
PotEng = -4034.2159 E_bond = 0.0592 E_angle = 5.8897
|
|
E_dihed = 1.3305 E_impro = 0.0000 E_vdwl = 768.5121
|
|
E_coul = 14656.3889 E_long = -19466.3963 Press = -183.6109
|
|
Volume = 10822.7810
|
|
SHAKE stats (type/ave/delta) on step 474000
|
|
2 1.08995 2.87712e-07
|
|
4 0.944956 1.66533e-15
|
|
5 0.999954 4.75886e-06
|
|
6 109.47 0.000410867
|
|
---------------- Step 474000 ----- CPU = 1280.4737 (sec) ----------------
|
|
TotEng = -3317.9731 KinEng = 658.9441 Temp = 304.2139
|
|
PotEng = -3976.9171 E_bond = 0.4656 E_angle = 4.4910
|
|
E_dihed = 1.3499 E_impro = 0.0000 E_vdwl = 757.9884
|
|
E_coul = 14724.3655 E_long = -19465.5775 Press = -224.3660
|
|
Volume = 11074.1895
|
|
SHAKE stats (type/ave/delta) on step 475000
|
|
2 1.08992 2.57742e-06
|
|
4 0.944935 0
|
|
5 0.999931 7.54501e-06
|
|
6 109.47 0.000873307
|
|
---------------- Step 475000 ----- CPU = 1283.0517 (sec) ----------------
|
|
TotEng = -3352.6069 KinEng = 636.6397 Temp = 293.9166
|
|
PotEng = -3989.2466 E_bond = 1.9348 E_angle = 7.0623
|
|
E_dihed = 0.7912 E_impro = 0.0000 E_vdwl = 728.9420
|
|
E_coul = 14739.0873 E_long = -19467.0643 Press = -784.6717
|
|
Volume = 10952.8915
|
|
SHAKE stats (type/ave/delta) on step 476000
|
|
2 1.09001 1.38208e-06
|
|
4 0.945012 6.66134e-16
|
|
5 1.00001 4.23192e-06
|
|
6 109.47 0.000377121
|
|
---------------- Step 476000 ----- CPU = 1285.6772 (sec) ----------------
|
|
TotEng = -3437.1038 KinEng = 630.7160 Temp = 291.1818
|
|
PotEng = -4067.8198 E_bond = 0.6723 E_angle = 6.3923
|
|
E_dihed = 0.2963 E_impro = 0.0000 E_vdwl = 839.6058
|
|
E_coul = 14553.0279 E_long = -19467.8144 Press = 911.6495
|
|
Volume = 10902.7062
|
|
SHAKE stats (type/ave/delta) on step 477000
|
|
2 1.09007 3.36681e-06
|
|
4 0.945061 0
|
|
5 1.00007 9.5262e-06
|
|
6 109.47 0.000870316
|
|
---------------- Step 477000 ----- CPU = 1288.2625 (sec) ----------------
|
|
TotEng = -3343.6273 KinEng = 662.1093 Temp = 305.6752
|
|
PotEng = -4005.7366 E_bond = 1.0965 E_angle = 9.1189
|
|
E_dihed = 0.5688 E_impro = 0.0000 E_vdwl = 895.7729
|
|
E_coul = 14555.2463 E_long = -19467.5402 Press = 2917.8633
|
|
Volume = 10616.6332
|
|
SHAKE stats (type/ave/delta) on step 478000
|
|
2 1.08999 1.0963e-06
|
|
4 0.944991 0
|
|
5 0.999992 5.68222e-06
|
|
6 109.47 0.000449156
|
|
---------------- Step 478000 ----- CPU = 1290.9283 (sec) ----------------
|
|
TotEng = -3287.7864 KinEng = 682.3232 Temp = 315.0073
|
|
PotEng = -3970.1096 E_bond = 0.1875 E_angle = 10.9549
|
|
E_dihed = 0.4619 E_impro = 0.0000 E_vdwl = 694.5695
|
|
E_coul = 14790.4859 E_long = -19466.7693 Press = -1621.2723
|
|
Volume = 11241.0847
|
|
SHAKE stats (type/ave/delta) on step 479000
|
|
2 1.08996 7.53261e-07
|
|
4 0.944966 0
|
|
5 0.999965 4.72724e-06
|
|
6 109.47 0.000477466
|
|
---------------- Step 479000 ----- CPU = 1293.5446 (sec) ----------------
|
|
TotEng = -3356.8676 KinEng = 652.7503 Temp = 301.3544
|
|
PotEng = -4009.6180 E_bond = 0.8709 E_angle = 5.3351
|
|
E_dihed = 1.1422 E_impro = 0.0000 E_vdwl = 765.9653
|
|
E_coul = 14684.9581 E_long = -19467.8896 Press = 169.0484
|
|
Volume = 10977.2599
|
|
SHAKE stats (type/ave/delta) on step 480000
|
|
2 1.08993 1.10879e-05
|
|
4 0.944937 0
|
|
5 0.999935 9.45567e-06
|
|
6 109.47 0.000776292
|
|
---------------- Step 480000 ----- CPU = 1296.1357 (sec) ----------------
|
|
TotEng = -3362.3691 KinEng = 649.9252 Temp = 300.0501
|
|
PotEng = -4012.2943 E_bond = 0.0533 E_angle = 8.0225
|
|
E_dihed = 0.3254 E_impro = 0.0000 E_vdwl = 790.3673
|
|
E_coul = 14655.6262 E_long = -19466.6890 Press = 378.6665
|
|
Volume = 10932.5670
|
|
SHAKE stats (type/ave/delta) on step 481000
|
|
2 1.09003 5.30896e-07
|
|
4 0.945025 0
|
|
5 1.00003 3.89466e-06
|
|
6 109.47 0.000400751
|
|
---------------- Step 481000 ----- CPU = 1298.7135 (sec) ----------------
|
|
TotEng = -3406.5408 KinEng = 636.9290 Temp = 294.0502
|
|
PotEng = -4043.4698 E_bond = 0.2278 E_angle = 5.9197
|
|
E_dihed = 1.0196 E_impro = 0.0000 E_vdwl = 761.2233
|
|
E_coul = 14656.0329 E_long = -19467.8931 Press = -627.3314
|
|
Volume = 10895.6982
|
|
SHAKE stats (type/ave/delta) on step 482000
|
|
2 1.09 2.30189e-07
|
|
4 0.945003 0
|
|
5 1 4.40949e-06
|
|
6 109.47 0.00039626
|
|
---------------- Step 482000 ----- CPU = 1301.3342 (sec) ----------------
|
|
TotEng = -3328.2765 KinEng = 663.1841 Temp = 306.1714
|
|
PotEng = -3991.4606 E_bond = 0.5038 E_angle = 6.4889
|
|
E_dihed = 1.5250 E_impro = 0.0000 E_vdwl = 810.5681
|
|
E_coul = 14657.5608 E_long = -19468.1072 Press = 1001.5778
|
|
Volume = 10846.9119
|
|
SHAKE stats (type/ave/delta) on step 483000
|
|
2 1.09 1.65104e-06
|
|
4 0.945003 0
|
|
5 1 7.13623e-06
|
|
6 109.47 0.000795704
|
|
---------------- Step 483000 ----- CPU = 1303.9048 (sec) ----------------
|
|
TotEng = -3358.3631 KinEng = 663.2735 Temp = 306.2127
|
|
PotEng = -4021.6366 E_bond = 0.3285 E_angle = 7.3496
|
|
E_dihed = 0.7963 E_impro = 0.0000 E_vdwl = 771.2280
|
|
E_coul = 14668.5867 E_long = -19469.9257 Press = -249.7850
|
|
Volume = 10943.6187
|
|
SHAKE stats (type/ave/delta) on step 484000
|
|
2 1.09011 2.07297e-06
|
|
4 0.945099 0
|
|
5 1.00011 5.83592e-06
|
|
6 109.47 0.000446327
|
|
---------------- Step 484000 ----- CPU = 1306.4499 (sec) ----------------
|
|
TotEng = -3415.2574 KinEng = 657.6067 Temp = 303.5964
|
|
PotEng = -4072.8641 E_bond = 1.2613 E_angle = 5.8607
|
|
E_dihed = 1.0205 E_impro = 0.0000 E_vdwl = 836.3788
|
|
E_coul = 14551.5167 E_long = -19468.9020 Press = 822.6496
|
|
Volume = 10965.1890
|
|
SHAKE stats (type/ave/delta) on step 485000
|
|
2 1.08989 2.41604e-06
|
|
4 0.94491 0
|
|
5 0.999904 6.08119e-06
|
|
6 109.47 0.000641156
|
|
---------------- Step 485000 ----- CPU = 1309.0316 (sec) ----------------
|
|
TotEng = -3299.6454 KinEng = 661.3803 Temp = 305.3386
|
|
PotEng = -3961.0257 E_bond = 0.5000 E_angle = 4.3762
|
|
E_dihed = 0.3947 E_impro = 0.0000 E_vdwl = 766.3602
|
|
E_coul = 14733.9368 E_long = -19466.5936 Press = -101.7526
|
|
Volume = 11157.4083
|
|
SHAKE stats (type/ave/delta) on step 486000
|
|
2 1.08985 2.81085e-07
|
|
4 0.944872 0
|
|
5 0.999866 4.28759e-06
|
|
6 109.47 0.000356112
|
|
---------------- Step 486000 ----- CPU = 1311.6477 (sec) ----------------
|
|
TotEng = -3328.2517 KinEng = 650.2640 Temp = 300.2066
|
|
PotEng = -3978.5157 E_bond = 0.0009 E_angle = 5.2911
|
|
E_dihed = 0.6022 E_impro = 0.0000 E_vdwl = 812.1149
|
|
E_coul = 14671.0535 E_long = -19467.5783 Press = 1206.6929
|
|
Volume = 10858.9518
|
|
SHAKE stats (type/ave/delta) on step 487000
|
|
2 1.08993 8.95983e-07
|
|
4 0.944939 0
|
|
5 0.999936 3.99423e-06
|
|
6 109.47 0.000366417
|
|
---------------- Step 487000 ----- CPU = 1314.4685 (sec) ----------------
|
|
TotEng = -3303.4974 KinEng = 666.6719 Temp = 307.7816
|
|
PotEng = -3970.1693 E_bond = 0.4258 E_angle = 7.4373
|
|
E_dihed = 1.5720 E_impro = 0.0000 E_vdwl = 821.8159
|
|
E_coul = 14666.0049 E_long = -19467.4253 Press = 1252.1819
|
|
Volume = 11066.1125
|
|
SHAKE stats (type/ave/delta) on step 488000
|
|
2 1.08991 3.5569e-06
|
|
4 0.94492 0
|
|
5 0.999917 5.72918e-06
|
|
6 109.47 0.000716199
|
|
---------------- Step 488000 ----- CPU = 1317.2156 (sec) ----------------
|
|
TotEng = -3399.0349 KinEng = 610.4586 Temp = 281.8296
|
|
PotEng = -4009.4935 E_bond = 0.6457 E_angle = 8.7645
|
|
E_dihed = 1.2898 E_impro = 0.0000 E_vdwl = 805.2802
|
|
E_coul = 14643.4437 E_long = -19468.9174 Press = 287.0118
|
|
Volume = 11032.1757
|
|
SHAKE stats (type/ave/delta) on step 489000
|
|
2 1.09006 4.74145e-07
|
|
4 0.94505 0
|
|
5 1.00005 4.64767e-06
|
|
6 109.47 0.000379773
|
|
---------------- Step 489000 ----- CPU = 1320.0311 (sec) ----------------
|
|
TotEng = -3351.9188 KinEng = 672.2737 Temp = 310.3678
|
|
PotEng = -4024.1925 E_bond = 0.3619 E_angle = 5.9551
|
|
E_dihed = 0.2385 E_impro = 0.0000 E_vdwl = 783.8059
|
|
E_coul = 14650.6481 E_long = -19465.2021 Press = 522.2406
|
|
Volume = 10741.9230
|
|
SHAKE stats (type/ave/delta) on step 490000
|
|
2 1.09005 4.01635e-06
|
|
4 0.945043 0
|
|
5 1.00005 6.82212e-06
|
|
6 109.47 0.000616457
|
|
---------------- Step 490000 ----- CPU = 1322.7725 (sec) ----------------
|
|
TotEng = -3333.2386 KinEng = 676.1339 Temp = 312.1499
|
|
PotEng = -4009.3725 E_bond = 0.9566 E_angle = 7.0540
|
|
E_dihed = 1.1702 E_impro = 0.0000 E_vdwl = 794.3384
|
|
E_coul = 14657.2045 E_long = -19470.0962 Press = 381.8691
|
|
Volume = 10969.9841
|
|
SHAKE stats (type/ave/delta) on step 491000
|
|
2 1.09006 2.24938e-07
|
|
4 0.945055 0
|
|
5 1.00006 5.81242e-06
|
|
6 109.47 0.000634616
|
|
---------------- Step 491000 ----- CPU = 1325.5058 (sec) ----------------
|
|
TotEng = -3402.6360 KinEng = 628.0644 Temp = 289.9577
|
|
PotEng = -4030.7005 E_bond = 0.1170 E_angle = 8.0709
|
|
E_dihed = 0.3513 E_impro = 0.0000 E_vdwl = 790.4669
|
|
E_coul = 14638.8602 E_long = -19468.5668 Press = 317.4831
|
|
Volume = 10918.9032
|
|
SHAKE stats (type/ave/delta) on step 492000
|
|
2 1.09008 5.94327e-06
|
|
4 0.945073 0
|
|
5 1.00008 9.86988e-06
|
|
6 109.47 0.000839516
|
|
---------------- Step 492000 ----- CPU = 1328.2147 (sec) ----------------
|
|
TotEng = -3348.4831 KinEng = 649.7102 Temp = 299.9509
|
|
PotEng = -3998.1932 E_bond = 0.5851 E_angle = 8.1569
|
|
E_dihed = 1.6250 E_impro = 0.0000 E_vdwl = 769.1682
|
|
E_coul = 14689.5144 E_long = -19467.2429 Press = 334.5475
|
|
Volume = 10704.1742
|
|
SHAKE stats (type/ave/delta) on step 493000
|
|
2 1.09 3.65294e-06
|
|
4 0.944997 0
|
|
5 0.999998 1.29867e-05
|
|
6 109.47 0.00106877
|
|
---------------- Step 493000 ----- CPU = 1330.9196 (sec) ----------------
|
|
TotEng = -3395.2685 KinEng = 640.6747 Temp = 295.7795
|
|
PotEng = -4035.9432 E_bond = 0.1570 E_angle = 6.5839
|
|
E_dihed = 0.5507 E_impro = 0.0000 E_vdwl = 752.9747
|
|
E_coul = 14673.6670 E_long = -19469.8764 Press = -726.4643
|
|
Volume = 10938.1999
|
|
SHAKE stats (type/ave/delta) on step 494000
|
|
2 1.08991 1.31556e-05
|
|
4 0.944924 0
|
|
5 0.999918 9.33406e-06
|
|
6 109.47 0.000877392
|
|
---------------- Step 494000 ----- CPU = 1333.6591 (sec) ----------------
|
|
TotEng = -3365.9718 KinEng = 639.6167 Temp = 295.2910
|
|
PotEng = -4005.5885 E_bond = 1.4420 E_angle = 5.8077
|
|
E_dihed = 1.7430 E_impro = 0.0000 E_vdwl = 759.0194
|
|
E_coul = 14690.2773 E_long = -19463.8779 Press = -442.5672
|
|
Volume = 11060.5666
|
|
SHAKE stats (type/ave/delta) on step 495000
|
|
2 1.08994 1.16998e-06
|
|
4 0.944952 0
|
|
5 0.99995 7.37022e-06
|
|
6 109.47 0.000571396
|
|
---------------- Step 495000 ----- CPU = 1336.3984 (sec) ----------------
|
|
TotEng = -3335.0892 KinEng = 677.0327 Temp = 312.5648
|
|
PotEng = -4012.1219 E_bond = 3.1718 E_angle = 7.6625
|
|
E_dihed = 0.2930 E_impro = 0.0000 E_vdwl = 852.2374
|
|
E_coul = 14594.5814 E_long = -19470.0678 Press = 1735.0266
|
|
Volume = 10708.3651
|
|
SHAKE stats (type/ave/delta) on step 496000
|
|
2 1.08997 1.63468e-06
|
|
4 0.94497 0
|
|
5 0.99997 8.5352e-06
|
|
6 109.47 0.000732409
|
|
---------------- Step 496000 ----- CPU = 1339.0835 (sec) ----------------
|
|
TotEng = -3315.5874 KinEng = 684.0168 Temp = 315.7891
|
|
PotEng = -3999.6042 E_bond = 1.2805 E_angle = 6.2996
|
|
E_dihed = 2.1640 E_impro = 0.0000 E_vdwl = 782.2912
|
|
E_coul = 14677.4740 E_long = -19469.1136 Press = 954.1167
|
|
Volume = 10722.6780
|
|
SHAKE stats (type/ave/delta) on step 497000
|
|
2 1.08998 9.8098e-07
|
|
4 0.944977 0
|
|
5 0.999978 6.39855e-06
|
|
6 109.47 0.000613386
|
|
---------------- Step 497000 ----- CPU = 1341.7736 (sec) ----------------
|
|
TotEng = -3308.4699 KinEng = 674.6713 Temp = 311.4747
|
|
PotEng = -3983.1413 E_bond = 0.6520 E_angle = 4.2565
|
|
E_dihed = 0.4553 E_impro = 0.0000 E_vdwl = 745.9303
|
|
E_coul = 14736.6469 E_long = -19471.0822 Press = 38.3195
|
|
Volume = 10828.4373
|
|
SHAKE stats (type/ave/delta) on step 498000
|
|
2 1.08997 4.41143e-07
|
|
4 0.944973 0
|
|
5 0.999972 4.93963e-06
|
|
6 109.47 0.000386632
|
|
---------------- Step 498000 ----- CPU = 1344.6330 (sec) ----------------
|
|
TotEng = -3394.7912 KinEng = 629.6455 Temp = 290.6877
|
|
PotEng = -4024.4367 E_bond = 1.1545 E_angle = 8.1298
|
|
E_dihed = 1.1057 E_impro = 0.0000 E_vdwl = 816.2350
|
|
E_coul = 14614.6815 E_long = -19465.7433 Press = 613.6710
|
|
Volume = 10945.8587
|
|
SHAKE stats (type/ave/delta) on step 499000
|
|
2 1.09002 2.20651e-07
|
|
4 0.945014 0
|
|
5 1.00002 4.40852e-06
|
|
6 109.47 0.00037939
|
|
---------------- Step 499000 ----- CPU = 1347.2388 (sec) ----------------
|
|
TotEng = -3411.3922 KinEng = 652.3167 Temp = 301.1542
|
|
PotEng = -4063.7089 E_bond = 0.7696 E_angle = 8.2586
|
|
E_dihed = 0.4352 E_impro = 0.0000 E_vdwl = 744.5267
|
|
E_coul = 14650.5006 E_long = -19468.1994 Press = -1217.7466
|
|
Volume = 11035.6920
|
|
SHAKE stats (type/ave/delta) on step 500000
|
|
2 1.08996 8.00553e-06
|
|
4 0.944962 0
|
|
5 0.999961 8.97479e-06
|
|
6 109.47 0.00112418
|
|
---------------- Step 500000 ----- CPU = 1349.8561 (sec) ----------------
|
|
TotEng = -3327.7593 KinEng = 651.3332 Temp = 300.7002
|
|
PotEng = -3979.0925 E_bond = 0.7296 E_angle = 6.6801
|
|
E_dihed = 0.4886 E_impro = 0.0000 E_vdwl = 731.9529
|
|
E_coul = 14748.7008 E_long = -19467.6445 Press = -719.7057
|
|
Volume = 11038.5394
|
|
Loop time of 1349.86 on 8 procs for 500000 steps with 1090 atoms
|
|
|
|
Pair time (%) = 679.473 (50.3367)
|
|
Bond time (%) = 1.86707 (0.138316)
|
|
Kspce time (%) = 261.02 (19.3369)
|
|
Neigh time (%) = 96.8519 (7.17498)
|
|
Comm time (%) = 135.06 (10.0055)
|
|
Outpt time (%) = 0.260919 (0.0193294)
|
|
Other time (%) = 175.324 (12.9883)
|
|
|
|
FFT time (% of Kspce) = 33.6965 (12.9096)
|
|
FFT Gflps 3d (1d only) = 3.82287 52.8159
|
|
|
|
Nlocal: 136.25 ave 151 max 121 min
|
|
Histogram: 2 0 1 0 0 1 0 3 0 1
|
|
Nghost: 4178.38 ave 4222 max 4147 min
|
|
Histogram: 2 0 2 0 2 0 0 0 0 2
|
|
Neighs: 48626.9 ave 54888 max 40261 min
|
|
Histogram: 2 0 0 0 2 0 0 1 1 2
|
|
|
|
Total # of neighbors = 389015
|
|
Ave neighs/atom = 356.894
|
|
Ave special neighs/atom = 2.05872
|
|
Neighbor list builds = 41260
|
|
Dangerous builds = 6647
|
|
|
|
write_restart restart.*.lmp
|
|
PPPM initialization ...
|
|
G vector (1/distance) = 0.267323
|
|
grid = 12 12 12
|
|
stencil order = 5
|
|
estimated absolute RMS force accuracy = 0.0262023
|
|
estimated relative force accuracy = 7.89074e-05
|
|
using double precision FFTs
|
|
3d grid and FFT values/proc = 2197 288
|
|
write_data data.*.lmp
|
|
PPPM initialization ...
|
|
G vector (1/distance) = 0.267323
|
|
grid = 12 12 12
|
|
stencil order = 5
|
|
estimated absolute RMS force accuracy = 0.0262023
|
|
estimated relative force accuracy = 7.89074e-05
|
|
using double precision FFTs
|
|
3d grid and FFT values/proc = 2197 288
|