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LAMMPS (12 Apr 2014)
# created by fftool
print "Methane in TIP4P water"
Methane in TIP4P water
units real
boundary p p p
atom_style full
bond_style harmonic
angle_style harmonic
special_bonds lj/coul 0.0 0.0 0.5
read_data data.lmp
orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
1 by 2 by 3 MPI processor grid
reading atoms ...
1085 atoms
scanning bonds ...
1 = max bonds/atom
scanning angles ...
6 = max angles/atom
reading bonds ...
724 bonds
reading angles ...
366 angles
4 = max # of 1-2 neighbors
3 = max # of 1-3 neighbors
3 = max # of 1-4 neighbors
4 = max # of special neighbors
pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0
pair_modify tail no
kspace_style pppm/tip4p 1.0e-4
pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # C4H C4H
pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # C4H H
pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # H H
pair_coeff 3 3 lj/cut/tip4p/long/soft 0.1628 3.1644 1.0 # Ow Ow
pair_coeff 3 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Ow Hw
pair_coeff 4 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Hw Hw
pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 1.0 # C4H Ow
pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # C4H Hw
pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 1.0 # H Ow
pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # H Hw
variable nsteps equal 2500000
variable nprint equal ${nsteps}/500
variable nprint equal 2500000/500
variable ndump equal ${nsteps}/100
variable ndump equal 2500000/100
variable temp equal 300.0
variable press equal 1.0
fix fSHAKE all shake 0.0001 20 ${nprint} b 2 a 2
fix fSHAKE all shake 0.0001 20 5000 b 2 a 2
0 = # of size 2 clusters
0 = # of size 3 clusters
0 = # of size 4 clusters
360 = # of frozen angles
neighbor 2.0 bin
timestep 2.0
velocity all create ${temp} 12345
velocity all create 300 12345
thermo_style multi
thermo ${nprint}
thermo 5000
fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 1000
fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 1000
fix fNPT all npt temp 300 300 100 iso ${press} ${press} 1000
fix fNPT all npt temp 300 300 100 iso 1 ${press} 1000
fix fNPT all npt temp 300 300 100 iso 1 1 1000
run 250000
PPPM initialization ...
G vector (1/distance) = 0.270215
grid = 15 15 15
stencil order = 5
estimated absolute RMS force accuracy = 0.0258727
estimated relative force accuracy = 7.7915e-05
using double precision FFTs
3d grid and FFT values/proc = 3696 675
SHAKE stats (type/ave/delta) on step 0
2 0.9572 1.71599e-05
2 104.52 0.00161974
Memory usage per processor = 5.49587 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = 546.3302 KinEng = 647.4319 Temp = 300.0000
PotEng = -101.1018 E_bond = 0.0000 E_angle = 0.1685
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -205.3630
E_coul = 29920.6270 E_long = -29816.5343 Press = 1374.2647
Volume = 19438.0383
SHAKE stats (type/ave/delta) on step 5000
2 0.956977 9.2537e-06
2 104.52 0.000684802
---------------- Step 5000 ----- CPU = 41.1002 (sec) ----------------
TotEng = -3241.4316 KinEng = 650.6308 Temp = 301.4822
PotEng = -3892.0624 E_bond = 0.3318 E_angle = 0.9741
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9653
E_coul = 25400.6570 E_long = -30013.9907 Press = 97.0860
Volume = 11162.8405
SHAKE stats (type/ave/delta) on step 10000
2 0.957037 4.4445e-06
2 104.52 0.000382362
---------------- Step 10000 ----- CPU = 85.8046 (sec) ----------------
TotEng = -3298.5094 KinEng = 670.5728 Temp = 310.7227
PotEng = -3969.0821 E_bond = 0.6579 E_angle = 2.0270
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.8033
E_coul = 25279.7506 E_long = -30015.3209 Press = 571.4757
Volume = 10869.8122
SHAKE stats (type/ave/delta) on step 15000
2 0.956977 8.30765e-06
2 104.52 0.000835791
---------------- Step 15000 ----- CPU = 131.0368 (sec) ----------------
TotEng = -3207.4931 KinEng = 682.2417 Temp = 316.1298
PotEng = -3889.7349 E_bond = 0.6095 E_angle = 2.4944
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8656
E_coul = 25427.1411 E_long = -30014.8455 Press = -317.7555
Volume = 11015.6721
SHAKE stats (type/ave/delta) on step 20000
2 0.956961 6.2634e-06
2 104.52 0.000444797
---------------- Step 20000 ----- CPU = 176.6918 (sec) ----------------
TotEng = -3340.0537 KinEng = 609.0641 Temp = 282.2215
PotEng = -3949.1178 E_bond = 0.7713 E_angle = 1.9685
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.2973
E_coul = 25383.8651 E_long = -30018.0201 Press = -1007.7751
Volume = 10843.1873
SHAKE stats (type/ave/delta) on step 25000
2 0.957012 5.00268e-06
2 104.52 0.000419482
---------------- Step 25000 ----- CPU = 222.3936 (sec) ----------------
TotEng = -3332.1412 KinEng = 629.1362 Temp = 291.5223
PotEng = -3961.2774 E_bond = 1.1039 E_angle = 0.4019
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.3564
E_coul = 25296.1639 E_long = -30017.3035 Press = 99.0710
Volume = 11119.4321
SHAKE stats (type/ave/delta) on step 30000
2 0.957031 5.85213e-06
2 104.52 0.00040799
---------------- Step 30000 ----- CPU = 267.8830 (sec) ----------------
TotEng = -3295.6929 KinEng = 703.3716 Temp = 325.9207
PotEng = -3999.0645 E_bond = 0.4476 E_angle = 1.1585
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4338
E_coul = 25273.1065 E_long = -30015.2109 Press = -36.3974
Volume = 10848.5333
SHAKE stats (type/ave/delta) on step 35000
2 0.95699 5.44452e-06
2 104.52 0.00044312
---------------- Step 35000 ----- CPU = 313.3726 (sec) ----------------
TotEng = -3315.1156 KinEng = 645.9869 Temp = 299.3304
PotEng = -3961.1025 E_bond = 0.6723 E_angle = 1.1941
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5061
E_coul = 25350.7533 E_long = -30015.2283 Press = -996.3760
Volume = 11096.6415
SHAKE stats (type/ave/delta) on step 40000
2 0.957005 5.33259e-06
2 104.52 0.00037084
---------------- Step 40000 ----- CPU = 359.1506 (sec) ----------------
TotEng = -3318.9902 KinEng = 623.5358 Temp = 288.9272
PotEng = -3942.5259 E_bond = 0.9981 E_angle = 0.9234
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7833
E_coul = 25353.6641 E_long = -30014.8948 Press = -366.0557
Volume = 11073.0142
SHAKE stats (type/ave/delta) on step 45000
2 0.956987 5.92932e-06
2 104.52 0.000548447
---------------- Step 45000 ----- CPU = 404.5455 (sec) ----------------
TotEng = -3319.4482 KinEng = 614.4089 Temp = 284.6981
PotEng = -3933.8571 E_bond = 1.0764 E_angle = 1.2863
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1668
E_coul = 25349.0090 E_long = -30016.3956 Press = -336.9724
Volume = 11018.7109
SHAKE stats (type/ave/delta) on step 50000
2 0.95698 7.47107e-06
2 104.52 0.000563539
---------------- Step 50000 ----- CPU = 449.6431 (sec) ----------------
TotEng = -3280.4980 KinEng = 642.0130 Temp = 297.4890
PotEng = -3922.5110 E_bond = 0.1828 E_angle = 2.5854
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.2963
E_coul = 25387.5940 E_long = -30016.1696 Press = -433.4744
Volume = 11094.5180
SHAKE stats (type/ave/delta) on step 55000
2 0.956981 7.54019e-06
2 104.52 0.000541853
---------------- Step 55000 ----- CPU = 494.4815 (sec) ----------------
TotEng = -3226.9836 KinEng = 679.1357 Temp = 314.6905
PotEng = -3906.1193 E_bond = 0.1364 E_angle = 1.5606
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5041
E_coul = 25398.6117 E_long = -30014.9320 Press = -91.5855
Volume = 10859.3567
SHAKE stats (type/ave/delta) on step 60000
2 0.956953 1.07899e-05
2 104.52 0.000846309
---------------- Step 60000 ----- CPU = 539.7802 (sec) ----------------
TotEng = -3263.2200 KinEng = 651.4533 Temp = 301.8634
PotEng = -3914.6733 E_bond = 0.8883 E_angle = 1.1068
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4234
E_coul = 25323.7044 E_long = -30012.7961 Press = 1112.3012
Volume = 10762.6065
SHAKE stats (type/ave/delta) on step 65000
2 0.95698 1.59768e-05
2 104.52 0.00139502
---------------- Step 65000 ----- CPU = 585.8184 (sec) ----------------
TotEng = -3284.8282 KinEng = 646.2554 Temp = 299.4548
PotEng = -3931.0836 E_bond = 1.0870 E_angle = 0.9195
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6459
E_coul = 25353.4976 E_long = -30016.2336 Press = 336.9164
Volume = 10925.8742
SHAKE stats (type/ave/delta) on step 70000
2 0.956994 4.24662e-06
2 104.52 0.000438721
---------------- Step 70000 ----- CPU = 632.4704 (sec) ----------------
TotEng = -3313.6118 KinEng = 650.3754 Temp = 301.3639
PotEng = -3963.9872 E_bond = 0.5020 E_angle = 1.6735
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7061
E_coul = 25284.9634 E_long = -30014.8321 Press = 138.0420
Volume = 11046.0437
SHAKE stats (type/ave/delta) on step 75000
2 0.956989 5.39164e-06
2 104.52 0.000408208
---------------- Step 75000 ----- CPU = 678.2785 (sec) ----------------
TotEng = -3340.8711 KinEng = 653.2971 Temp = 302.7177
PotEng = -3994.1683 E_bond = 1.2441 E_angle = 0.3716
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.1339
E_coul = 25290.7636 E_long = -30013.6814 Press = -270.4910
Volume = 10889.1590
SHAKE stats (type/ave/delta) on step 80000
2 0.957022 7.10082e-06
2 104.52 0.00053061
---------------- Step 80000 ----- CPU = 723.3811 (sec) ----------------
TotEng = -3267.2734 KinEng = 645.5161 Temp = 299.1123
PotEng = -3912.7895 E_bond = 0.4348 E_angle = 6.3750
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3300
E_coul = 25319.4515 E_long = -30016.3807 Press = 852.2084
Volume = 11138.3340
SHAKE stats (type/ave/delta) on step 85000
2 0.956964 8.73398e-06
2 104.52 0.00066914
---------------- Step 85000 ----- CPU = 768.3046 (sec) ----------------
TotEng = -3291.6916 KinEng = 674.0680 Temp = 312.3423
PotEng = -3965.7596 E_bond = 1.4345 E_angle = 2.5483
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4671
E_coul = 25306.3265 E_long = -30017.5361 Press = 169.2136
Volume = 11055.8969
SHAKE stats (type/ave/delta) on step 90000
2 0.957007 6.12156e-06
2 104.52 0.000458896
---------------- Step 90000 ----- CPU = 813.7143 (sec) ----------------
TotEng = -3315.7857 KinEng = 635.9351 Temp = 294.6727
PotEng = -3951.7208 E_bond = 1.0817 E_angle = 1.1620
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5503
E_coul = 25287.1961 E_long = -30016.7110 Press = 822.5877
Volume = 10920.8331
SHAKE stats (type/ave/delta) on step 95000
2 0.957042 6.45332e-06
2 104.52 0.000401069
---------------- Step 95000 ----- CPU = 859.6340 (sec) ----------------
TotEng = -3298.4141 KinEng = 661.4141 Temp = 306.4789
PotEng = -3959.8282 E_bond = 0.4813 E_angle = 2.9507
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.4151
E_coul = 25321.0902 E_long = -30014.7656 Press = -287.9687
Volume = 11069.2530
SHAKE stats (type/ave/delta) on step 100000
2 0.956965 9.38718e-06
2 104.52 0.000766934
---------------- Step 100000 ----- CPU = 904.9654 (sec) ----------------
TotEng = -3342.7635 KinEng = 666.5964 Temp = 308.8802
PotEng = -4009.3599 E_bond = 1.4377 E_angle = 0.5824
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3286
E_coul = 25242.3884 E_long = -30015.0970 Press = -372.0969
Volume = 11289.3009
SHAKE stats (type/ave/delta) on step 105000
2 0.957008 5.94751e-06
2 104.52 0.000411838
---------------- Step 105000 ----- CPU = 950.0283 (sec) ----------------
TotEng = -3340.6622 KinEng = 614.0591 Temp = 284.5361
PotEng = -3954.7214 E_bond = 1.8326 E_angle = 0.6057
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.8303
E_coul = 25335.4797 E_long = -30015.4697 Press = 116.4367
Volume = 10902.9277
SHAKE stats (type/ave/delta) on step 110000
2 0.957061 7.59926e-06
2 104.52 0.000811486
---------------- Step 110000 ----- CPU = 995.8236 (sec) ----------------
TotEng = -3257.7241 KinEng = 680.6541 Temp = 315.3941
PotEng = -3938.3783 E_bond = 0.5393 E_angle = 5.0598
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3285
E_coul = 25352.5416 E_long = -30015.8475 Press = -763.6801
Volume = 11171.4467
SHAKE stats (type/ave/delta) on step 115000
2 0.95704 6.3592e-06
2 104.52 0.000694746
---------------- Step 115000 ----- CPU = 1041.3998 (sec) ----------------
TotEng = -3276.4759 KinEng = 665.5797 Temp = 308.4091
PotEng = -3942.0556 E_bond = 0.8086 E_angle = 1.4831
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6631
E_coul = 25298.7745 E_long = -30016.7849 Press = 1013.5590
Volume = 10857.4169
SHAKE stats (type/ave/delta) on step 120000
2 0.95698 6.08897e-06
2 104.52 0.000422737
---------------- Step 120000 ----- CPU = 1087.5531 (sec) ----------------
TotEng = -3303.2025 KinEng = 645.4850 Temp = 299.0978
PotEng = -3948.6874 E_bond = 0.1795 E_angle = 2.1007
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.1640
E_coul = 25299.3256 E_long = -30017.4571 Press = 949.5711
Volume = 10740.3035
SHAKE stats (type/ave/delta) on step 125000
2 0.957038 6.51494e-06
2 104.52 0.000582964
---------------- Step 125000 ----- CPU = 1133.2641 (sec) ----------------
TotEng = -3331.2153 KinEng = 631.2189 Temp = 292.4874
PotEng = -3962.4341 E_bond = 0.7841 E_angle = 1.0869
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.8280
E_coul = 25335.4109 E_long = -30015.5440 Press = -830.7134
Volume = 11116.8887
SHAKE stats (type/ave/delta) on step 130000
2 0.956939 1.23522e-05
2 104.52 0.00125815
---------------- Step 130000 ----- CPU = 1178.7630 (sec) ----------------
TotEng = -3315.8868 KinEng = 650.1584 Temp = 301.2634
PotEng = -3966.0452 E_bond = 0.5166 E_angle = 1.0407
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.3402
E_coul = 25341.1379 E_long = -30016.0807 Press = -761.2865
Volume = 11099.1210
SHAKE stats (type/ave/delta) on step 135000
2 0.956989 1.31572e-05
2 104.52 0.000977781
---------------- Step 135000 ----- CPU = 1224.4417 (sec) ----------------
TotEng = -3307.0121 KinEng = 643.2376 Temp = 298.0565
PotEng = -3950.2497 E_bond = 1.3683 E_angle = 3.0936
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.8439
E_coul = 25322.2316 E_long = -30015.7872 Press = 40.5525
Volume = 10864.6021
SHAKE stats (type/ave/delta) on step 140000
2 0.957028 7.68127e-06
2 104.52 0.000607747
---------------- Step 140000 ----- CPU = 1270.8468 (sec) ----------------
TotEng = -3281.6244 KinEng = 654.8176 Temp = 303.4223
PotEng = -3936.4421 E_bond = 0.9719 E_angle = 3.9385
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9704
E_coul = 25380.1609 E_long = -30012.4837 Press = -709.6530
Volume = 10873.8309
SHAKE stats (type/ave/delta) on step 145000
2 0.957025 6.10008e-06
2 104.52 0.000444577
---------------- Step 145000 ----- CPU = 1318.2900 (sec) ----------------
TotEng = -3305.1316 KinEng = 655.6367 Temp = 303.8018
PotEng = -3960.7683 E_bond = 3.1006 E_angle = 0.4912
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.1836
E_coul = 25274.3291 E_long = -30016.8729 Press = 822.5288
Volume = 10822.5940
SHAKE stats (type/ave/delta) on step 150000
2 0.957003 6.85766e-06
2 104.52 0.00049754
---------------- Step 150000 ----- CPU = 1363.9895 (sec) ----------------
TotEng = -3294.3601 KinEng = 642.3072 Temp = 297.6254
PotEng = -3936.6673 E_bond = 0.8345 E_angle = 1.2302
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7004
E_coul = 25315.5607 E_long = -30014.9931 Press = 553.3168
Volume = 10858.3368
SHAKE stats (type/ave/delta) on step 155000
2 0.957036 5.87066e-06
2 104.52 0.000405982
---------------- Step 155000 ----- CPU = 1409.8782 (sec) ----------------
TotEng = -3301.2440 KinEng = 648.9330 Temp = 300.6955
PotEng = -3950.1770 E_bond = 1.3264 E_angle = 0.6304
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.2865
E_coul = 25362.7914 E_long = -30015.2116 Press = -857.9612
Volume = 11088.9302
SHAKE stats (type/ave/delta) on step 160000
2 0.956989 5.07642e-06
2 104.52 0.000358211
---------------- Step 160000 ----- CPU = 1454.5890 (sec) ----------------
TotEng = -3293.4468 KinEng = 668.5445 Temp = 309.7829
PotEng = -3961.9912 E_bond = 2.3234 E_angle = 0.5317
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4575
E_coul = 25282.3943 E_long = -30015.6981 Press = 904.5284
Volume = 10784.8916
SHAKE stats (type/ave/delta) on step 165000
2 0.956991 1.73638e-05
2 104.52 0.00102903
---------------- Step 165000 ----- CPU = 1499.6550 (sec) ----------------
TotEng = -3360.4248 KinEng = 617.8434 Temp = 286.2896
PotEng = -3978.2682 E_bond = 1.7357 E_angle = 3.3793
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3028
E_coul = 25307.2090 E_long = -30013.8951 Press = -641.6704
Volume = 10897.5820
SHAKE stats (type/ave/delta) on step 170000
2 0.956959 4.71829e-06
2 104.52 0.00041398
---------------- Step 170000 ----- CPU = 1544.6391 (sec) ----------------
TotEng = -3244.7800 KinEng = 647.1740 Temp = 299.8805
PotEng = -3891.9540 E_bond = 2.0720 E_angle = 1.0380
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5599
E_coul = 25375.0983 E_long = -30014.7222 Press = 174.8219
Volume = 11092.6775
SHAKE stats (type/ave/delta) on step 175000
2 0.956951 1.0174e-05
2 104.52 0.00112007
---------------- Step 175000 ----- CPU = 1590.8344 (sec) ----------------
TotEng = -3295.2851 KinEng = 671.8018 Temp = 311.2922
PotEng = -3967.0869 E_bond = 1.3438 E_angle = 1.3403
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 860.0796
E_coul = 25184.9837 E_long = -30014.8342 Press = 2961.1016
Volume = 10459.6029
SHAKE stats (type/ave/delta) on step 180000
2 0.957007 1.78346e-05
2 104.52 0.00105557
---------------- Step 180000 ----- CPU = 1637.6513 (sec) ----------------
TotEng = -3290.2959 KinEng = 641.7186 Temp = 297.3526
PotEng = -3932.0145 E_bond = 1.6862 E_angle = 0.4257
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1781
E_coul = 25325.7679 E_long = -30012.0724 Press = -86.9227
Volume = 11211.8392
SHAKE stats (type/ave/delta) on step 185000
2 0.957012 5.0665e-06
2 104.52 0.000437278
---------------- Step 185000 ----- CPU = 1683.3048 (sec) ----------------
TotEng = -3299.3554 KinEng = 654.9746 Temp = 303.4950
PotEng = -3954.3300 E_bond = 1.2383 E_angle = 1.5683
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.5876
E_coul = 25279.2440 E_long = -30014.9682 Press = 596.2667
Volume = 10883.0565
SHAKE stats (type/ave/delta) on step 190000
2 0.957008 5.47574e-06
2 104.52 0.000473028
---------------- Step 190000 ----- CPU = 1728.5069 (sec) ----------------
TotEng = -3325.0188 KinEng = 647.9757 Temp = 300.2519
PotEng = -3972.9945 E_bond = 1.9411 E_angle = 2.5958
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1854
E_coul = 25311.3234 E_long = -30017.0401 Press = -633.3418
Volume = 11035.6311
SHAKE stats (type/ave/delta) on step 195000
2 0.956986 1.03084e-05
2 104.52 0.000612563
---------------- Step 195000 ----- CPU = 1776.1975 (sec) ----------------
TotEng = -3291.1713 KinEng = 639.6091 Temp = 296.3751
PotEng = -3930.7804 E_bond = 1.1636 E_angle = 2.1477
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5959
E_coul = 25355.7297 E_long = -30014.4174 Press = -513.0286
Volume = 11282.9563
SHAKE stats (type/ave/delta) on step 200000
2 0.956971 8.17414e-06
2 104.52 0.00049289
---------------- Step 200000 ----- CPU = 1822.1755 (sec) ----------------
TotEng = -3333.2677 KinEng = 627.0054 Temp = 290.5349
PotEng = -3960.2730 E_bond = 0.7624 E_angle = 1.3168
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2251
E_coul = 25292.6043 E_long = -30014.1816 Press = 678.5686
Volume = 10841.0172
SHAKE stats (type/ave/delta) on step 205000
2 0.957035 4.24442e-06
2 104.52 0.000401991
---------------- Step 205000 ----- CPU = 1868.6795 (sec) ----------------
TotEng = -3316.7762 KinEng = 653.2097 Temp = 302.6772
PotEng = -3969.9859 E_bond = 2.2602 E_angle = 2.3062
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6257
E_coul = 25310.1275 E_long = -30014.3055 Press = -377.6501
Volume = 11129.5781
SHAKE stats (type/ave/delta) on step 210000
2 0.956995 7.06412e-06
2 104.52 0.000626791
---------------- Step 210000 ----- CPU = 1914.3501 (sec) ----------------
TotEng = -3250.5762 KinEng = 644.3912 Temp = 298.5910
PotEng = -3894.9674 E_bond = 1.1268 E_angle = 1.9973
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.0845
E_coul = 25433.9891 E_long = -30015.1651 Press = -579.9123
Volume = 10942.4951
SHAKE stats (type/ave/delta) on step 215000
2 0.956974 1.02558e-05
2 104.52 0.000955065
---------------- Step 215000 ----- CPU = 1959.6864 (sec) ----------------
TotEng = -3251.6480 KinEng = 648.0439 Temp = 300.2836
PotEng = -3899.6919 E_bond = 1.4544 E_angle = 0.4459
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5207
E_coul = 25401.8998 E_long = -30013.0127 Press = -42.4642
Volume = 11075.1329
SHAKE stats (type/ave/delta) on step 220000
2 0.956985 9.3097e-06
2 104.52 0.000626811
---------------- Step 220000 ----- CPU = 2005.4818 (sec) ----------------
TotEng = -3276.6555 KinEng = 678.8949 Temp = 314.5790
PotEng = -3955.5504 E_bond = 2.8313 E_angle = 1.9101
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7684
E_coul = 25322.0522 E_long = -30015.1123 Press = 184.6773
Volume = 10944.5081
SHAKE stats (type/ave/delta) on step 225000
2 0.957004 7.87066e-06
2 104.52 0.000578292
---------------- Step 225000 ----- CPU = 2051.6483 (sec) ----------------
TotEng = -3234.6686 KinEng = 648.5920 Temp = 300.5375
PotEng = -3883.2605 E_bond = 0.9187 E_angle = 2.3833
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5012
E_coul = 25434.5578 E_long = -30014.6215 Press = -461.0571
Volume = 11046.4199
SHAKE stats (type/ave/delta) on step 230000
2 0.956994 5.00169e-06
2 104.52 0.000485511
---------------- Step 230000 ----- CPU = 2096.3337 (sec) ----------------
TotEng = -3373.7802 KinEng = 622.2320 Temp = 288.3231
PotEng = -3996.0122 E_bond = 1.5056 E_angle = 2.9749
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.0959
E_coul = 25266.1826 E_long = -30014.7712 Press = -501.5000
Volume = 11131.5919
SHAKE stats (type/ave/delta) on step 235000
2 0.957 5.24554e-06
2 104.52 0.00042579
---------------- Step 235000 ----- CPU = 2142.0998 (sec) ----------------
TotEng = -3337.5913 KinEng = 625.9916 Temp = 290.0652
PotEng = -3963.5829 E_bond = 0.3875 E_angle = 1.5871
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.7738
E_coul = 25328.5989 E_long = -30015.9301 Press = -767.4166
Volume = 11053.1226
SHAKE stats (type/ave/delta) on step 240000
2 0.957062 8.67733e-06
2 104.52 0.000581563
---------------- Step 240000 ----- CPU = 2186.8258 (sec) ----------------
TotEng = -3266.6302 KinEng = 676.6519 Temp = 313.5396
PotEng = -3943.2821 E_bond = 0.5961 E_angle = 2.2643
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2505
E_coul = 25329.5753 E_long = -30016.9683 Press = 423.0248
Volume = 10820.6669
SHAKE stats (type/ave/delta) on step 245000
2 0.957005 5.70504e-06
2 104.52 0.000414264
---------------- Step 245000 ----- CPU = 2231.6546 (sec) ----------------
TotEng = -3353.3325 KinEng = 619.5937 Temp = 287.1006
PotEng = -3972.9263 E_bond = 0.7347 E_angle = 1.2504
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6619
E_coul = 25318.1791 E_long = -30017.7524 Press = -698.2671
Volume = 11018.4597
SHAKE stats (type/ave/delta) on step 250000
2 0.95702 6.77971e-06
2 104.52 0.000683484
---------------- Step 250000 ----- CPU = 2277.6584 (sec) ----------------
TotEng = -3247.1854 KinEng = 639.8384 Temp = 296.4814
PotEng = -3887.0238 E_bond = 3.2728 E_angle = 3.1778
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8617
E_coul = 25399.2953 E_long = -30010.6313 Press = 498.2658
Volume = 10904.7238
Loop time of 2277.66 on 6 procs for 250000 steps with 1085 atoms
Pair time (%) = 1688.15 (74.1176)
Bond time (%) = 0.286714 (0.0125881)
Kspce time (%) = 263.054 (11.5493)
Neigh time (%) = 65.1812 (2.86176)
Comm time (%) = 93.7683 (4.11687)
Outpt time (%) = 0.00301067 (0.000132183)
Other time (%) = 167.218 (7.34167)
Nlocal: 180.833 ave 190 max 168 min
Histogram: 1 0 0 0 0 3 0 1 0 1
Nghost: 5058.83 ave 5086 max 5042 min
Histogram: 1 1 1 1 1 0 0 0 0 1
Neighs: 69242 ave 74003 max 66251 min
Histogram: 2 2 0 0 0 0 0 0 1 1
Total # of neighbors = 415452
Ave neighs/atom = 382.905
Ave special neighs/atom = 2.00922
Neighbor list builds = 19838
Dangerous builds = 2399
reset_timestep 0
variable lambda equal ramp(1.0,0.0)
fix fADAPT all adapt/fep 125000 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda after yes
variable dlambda equal -0.05
compute cFEP all fep ${temp} pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda
compute cFEP all fep 300 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda
fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep10.lmp
# compute cRDF all rdf 100 3 3 3 4 4 4
# fix fRDF all ave/time 2000 500 ${nsteps} c_cRDF file rdf.lammps mode vector
group owater type 3
360 atoms in group owater
compute cMSD owater msd
fix fMSD owater ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
fix fMSD owater ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz
dump_modify dCONF element C H O H
run ${nsteps}
run 2500000
PPPM initialization ...
G vector (1/distance) = 0.285843
grid = 15 15 15
stencil order = 5
estimated absolute RMS force accuracy = 0.0144796
estimated relative force accuracy = 4.36047e-05
using double precision FFTs
3d grid and FFT values/proc = 3696 675
FEP settings ...
temperature = 300.000000
tail no
lj/cut/tip4p/long/soft lambda 1-2 3-4
SHAKE stats (type/ave/delta) on step 0
2 0.95702 6.77971e-06
2 104.52 0.000683484
Memory usage per processor = 7.22347 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = -3247.2102 KinEng = 639.8384 Temp = 296.4814
PotEng = -3887.0486 E_bond = 3.2728 E_angle = 3.1778
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8617
E_coul = 27133.0899 E_long = -31744.4508 Press = 495.4427
Volume = 10904.7238
SHAKE stats (type/ave/delta) on step 5000
2 0.957006 5.3293e-06
2 104.52 0.00039328
---------------- Step 5000 ----- CPU = 45.5096 (sec) ----------------
TotEng = -3328.7892 KinEng = 646.1501 Temp = 299.4060
PotEng = -3974.9392 E_bond = 1.0886 E_angle = 1.6626
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7802
E_coul = 27003.3807 E_long = -31748.8513 Press = 573.3621
Volume = 10840.7839
SHAKE stats (type/ave/delta) on step 10000
2 0.956998 5.46421e-06
2 104.52 0.000480508
---------------- Step 10000 ----- CPU = 90.4484 (sec) ----------------
TotEng = -3272.8755 KinEng = 641.2280 Temp = 297.1253
PotEng = -3914.1035 E_bond = 2.1268 E_angle = 1.6573
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.6168
E_coul = 27157.1307 E_long = -31750.6350 Press = -990.4329
Volume = 11054.5810
SHAKE stats (type/ave/delta) on step 15000
2 0.957046 4.61567e-06
2 104.52 0.000379913
---------------- Step 15000 ----- CPU = 136.1162 (sec) ----------------
TotEng = -3294.2213 KinEng = 662.7668 Temp = 307.1057
PotEng = -3956.9881 E_bond = 1.1292 E_angle = 0.6601
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.5853
E_coul = 27020.2692 E_long = -31747.6317 Press = 460.5807
Volume = 11072.5695
SHAKE stats (type/ave/delta) on step 20000
2 0.957017 1.17793e-05
2 104.52 0.00142293
---------------- Step 20000 ----- CPU = 182.0035 (sec) ----------------
TotEng = -3324.7221 KinEng = 627.9593 Temp = 290.9770
PotEng = -3952.6813 E_bond = 1.9203 E_angle = 1.6782
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8177
E_coul = 27089.6518 E_long = -31751.7493 Press = -714.1644
Volume = 10949.9409
SHAKE stats (type/ave/delta) on step 25000
2 0.957015 1.08998e-05
2 104.52 0.00084596
---------------- Step 25000 ----- CPU = 227.8742 (sec) ----------------
TotEng = -3326.6643 KinEng = 624.1091 Temp = 289.1929
PotEng = -3950.7734 E_bond = 0.4885 E_angle = 1.0690
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6619
E_coul = 27040.9234 E_long = -31750.9162 Press = -72.0574
Volume = 11118.6671
SHAKE stats (type/ave/delta) on step 30000
2 0.957021 4.90626e-06
2 104.52 0.000473692
---------------- Step 30000 ----- CPU = 276.5185 (sec) ----------------
TotEng = -3294.0655 KinEng = 652.8037 Temp = 302.4891
PotEng = -3946.8691 E_bond = 0.9685 E_angle = 0.5764
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1560
E_coul = 27085.6421 E_long = -31750.2121 Press = -268.3681
Volume = 10949.6104
SHAKE stats (type/ave/delta) on step 35000
2 0.956949 7.6714e-06
2 104.52 0.000720106
---------------- Step 35000 ----- CPU = 325.0597 (sec) ----------------
TotEng = -3269.4196 KinEng = 649.7184 Temp = 301.0595
PotEng = -3919.1381 E_bond = 0.6630 E_angle = 1.3398
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0998
E_coul = 27098.1283 E_long = -31749.3690 Press = -186.1316
Volume = 11080.6525
SHAKE stats (type/ave/delta) on step 40000
2 0.957009 5.17228e-06
2 104.52 0.000421519
---------------- Step 40000 ----- CPU = 372.6156 (sec) ----------------
TotEng = -3309.5404 KinEng = 622.9128 Temp = 288.6386
PotEng = -3932.4532 E_bond = 0.4226 E_angle = 1.1392
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.5519
E_coul = 27096.1759 E_long = -31749.7428 Press = -258.8215
Volume = 10955.3133
SHAKE stats (type/ave/delta) on step 45000
2 0.957014 1.38139e-05
2 104.52 0.000841167
---------------- Step 45000 ----- CPU = 420.6826 (sec) ----------------
TotEng = -3276.4803 KinEng = 635.5688 Temp = 294.5030
PotEng = -3912.0491 E_bond = 0.5522 E_angle = 1.4714
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7084
E_coul = 27097.9383 E_long = -31751.7195 Press = 375.7500
Volume = 10983.9489
SHAKE stats (type/ave/delta) on step 50000
2 0.957023 1.20422e-05
2 104.52 0.000735749
---------------- Step 50000 ----- CPU = 469.0110 (sec) ----------------
TotEng = -3285.7677 KinEng = 661.1836 Temp = 306.3721
PotEng = -3946.9513 E_bond = 0.9480 E_angle = 0.7063
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4610
E_coul = 27097.6302 E_long = -31749.6968 Press = -621.4489
Volume = 10944.8194
SHAKE stats (type/ave/delta) on step 55000
2 0.957004 7.24893e-06
2 104.52 0.000724981
---------------- Step 55000 ----- CPU = 517.4496 (sec) ----------------
TotEng = -3339.8250 KinEng = 622.8481 Temp = 288.6086
PotEng = -3962.6731 E_bond = 0.7279 E_angle = 1.2827
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.3027
E_coul = 27033.0247 E_long = -31750.0111 Press = 19.5747
Volume = 10929.8899
SHAKE stats (type/ave/delta) on step 60000
2 0.956968 4.5319e-06
2 104.52 0.000389803
---------------- Step 60000 ----- CPU = 565.1397 (sec) ----------------
TotEng = -3236.3699 KinEng = 654.3300 Temp = 303.1963
PotEng = -3890.6999 E_bond = 0.4361 E_angle = 3.5401
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.7237
E_coul = 27174.9538 E_long = -31750.3536 Press = -1003.8314
Volume = 11259.7929
SHAKE stats (type/ave/delta) on step 65000
2 0.957002 9.59054e-06
2 104.52 0.000652025
---------------- Step 65000 ----- CPU = 613.7904 (sec) ----------------
TotEng = -3358.4575 KinEng = 607.3797 Temp = 281.4410
PotEng = -3965.8372 E_bond = 0.7000 E_angle = 1.3040
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.9887
E_coul = 27120.4998 E_long = -31750.3296 Press = -1801.2342
Volume = 10906.6887
SHAKE stats (type/ave/delta) on step 70000
2 0.956993 9.78417e-06
2 104.52 0.000905381
---------------- Step 70000 ----- CPU = 662.2722 (sec) ----------------
TotEng = -3312.1449 KinEng = 652.5030 Temp = 302.3498
PotEng = -3964.6479 E_bond = 0.6436 E_angle = 2.0754
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.2935
E_coul = 27095.9767 E_long = -31751.6371 Press = -874.7120
Volume = 10907.3578
SHAKE stats (type/ave/delta) on step 75000
2 0.957073 1.50218e-05
2 104.52 0.00162806
---------------- Step 75000 ----- CPU = 711.5298 (sec) ----------------
TotEng = -3334.2267 KinEng = 638.6677 Temp = 295.9389
PotEng = -3972.8945 E_bond = 1.0645 E_angle = 1.3235
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2429
E_coul = 27033.4360 E_long = -31749.9613 Press = -515.1539
Volume = 11136.2031
SHAKE stats (type/ave/delta) on step 80000
2 0.957003 7.45755e-06
2 104.52 0.000691201
---------------- Step 80000 ----- CPU = 759.9303 (sec) ----------------
TotEng = -3335.7725 KinEng = 626.7367 Temp = 290.4104
PotEng = -3962.5092 E_bond = 2.8685 E_angle = 0.6226
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.1029
E_coul = 27051.2021 E_long = -31750.3053 Press = -601.8767
Volume = 11101.0980
SHAKE stats (type/ave/delta) on step 85000
2 0.957029 1.10238e-05
2 104.52 0.000749527
---------------- Step 85000 ----- CPU = 808.6125 (sec) ----------------
TotEng = -3330.0000 KinEng = 658.0720 Temp = 304.9303
PotEng = -3988.0720 E_bond = 0.6360 E_angle = 1.8798
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.9703
E_coul = 26968.1900 E_long = -31750.7482 Press = 1099.8620
Volume = 10755.7144
SHAKE stats (type/ave/delta) on step 90000
2 0.95697 1.43365e-05
2 104.52 0.00170274
---------------- Step 90000 ----- CPU = 858.3064 (sec) ----------------
TotEng = -3290.7353 KinEng = 663.7198 Temp = 307.5473
PotEng = -3954.4552 E_bond = 1.0773 E_angle = 0.9626
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1640
E_coul = 27019.8799 E_long = -31747.5389 Press = 368.1956
Volume = 11022.6419
SHAKE stats (type/ave/delta) on step 95000
2 0.957065 5.92725e-06
2 104.52 0.000480869
---------------- Step 95000 ----- CPU = 905.7862 (sec) ----------------
TotEng = -3340.7689 KinEng = 665.1563 Temp = 308.2129
PotEng = -4005.9252 E_bond = 1.7026 E_angle = 2.2508
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.0961
E_coul = 26936.3642 E_long = -31749.3389 Press = 310.9459
Volume = 11195.5041
SHAKE stats (type/ave/delta) on step 100000
2 0.956972 1.18928e-05
2 104.52 0.000908584
---------------- Step 100000 ----- CPU = 952.2954 (sec) ----------------
TotEng = -3290.4582 KinEng = 648.3201 Temp = 300.4115
PotEng = -3938.7783 E_bond = 1.9880 E_angle = 2.5035
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.5188
E_coul = 27054.5048 E_long = -31747.2934 Press = 349.6091
Volume = 10848.1692
SHAKE stats (type/ave/delta) on step 105000
2 0.957001 4.46887e-06
2 104.52 0.000464883
---------------- Step 105000 ----- CPU = 1000.2281 (sec) ----------------
TotEng = -3261.0482 KinEng = 645.6134 Temp = 299.1573
PotEng = -3906.6616 E_bond = 1.4367 E_angle = 2.4828
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6452
E_coul = 27115.5333 E_long = -31745.7595 Press = 60.0830
Volume = 10908.8270
SHAKE stats (type/ave/delta) on step 110000
2 0.957008 5.08991e-06
2 104.52 0.000400631
---------------- Step 110000 ----- CPU = 1048.7722 (sec) ----------------
TotEng = -3290.5446 KinEng = 655.2759 Temp = 303.6346
PotEng = -3945.8205 E_bond = 0.7073 E_angle = 3.2320
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2193
E_coul = 27079.4973 E_long = -31747.4764 Press = -348.9313
Volume = 10927.3663
SHAKE stats (type/ave/delta) on step 115000
2 0.957073 1.31114e-05
2 104.52 0.000994278
---------------- Step 115000 ----- CPU = 1096.1060 (sec) ----------------
TotEng = -3247.8019 KinEng = 645.3595 Temp = 299.0397
PotEng = -3893.1614 E_bond = 1.0227 E_angle = 1.8394
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3768
E_coul = 27135.9720 E_long = -31748.3723 Press = -139.1882
Volume = 10988.9364
SHAKE stats (type/ave/delta) on step 120000
2 0.956963 1.22407e-05
2 104.52 0.00101767
---------------- Step 120000 ----- CPU = 1142.7385 (sec) ----------------
TotEng = -3326.2075 KinEng = 667.8754 Temp = 309.4729
PotEng = -3994.0829 E_bond = 0.9796 E_angle = 0.4938
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.0574
E_coul = 26979.1482 E_long = -31750.7620 Press = 867.0909
Volume = 10691.9496
SHAKE stats (type/ave/delta) on step 125000
2 0.956969 8.48042e-06
2 104.52 0.000652829
---------------- Step 125000 ----- CPU = 1189.8122 (sec) ----------------
TotEng = -3369.6461 KinEng = 607.1935 Temp = 281.3547
PotEng = -3976.8396 E_bond = 1.7253 E_angle = 1.3966
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.5606
E_coul = 26979.1901 E_long = -31749.7123 Press = 784.3956
Volume = 11023.8388
SHAKE stats (type/ave/delta) on step 130000
2 0.957029 6.86644e-06
2 104.52 0.000546896
---------------- Step 130000 ----- CPU = 1235.5860 (sec) ----------------
TotEng = -3346.1426 KinEng = 625.7103 Temp = 289.9349
PotEng = -3971.8529 E_bond = 2.4196 E_angle = 0.7407
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.9254
E_coul = 26960.4332 E_long = -31747.3718 Press = 851.4283
Volume = 11158.2507
SHAKE stats (type/ave/delta) on step 135000
2 0.956942 4.56997e-06
2 104.52 0.000484739
---------------- Step 135000 ----- CPU = 1281.3454 (sec) ----------------
TotEng = -3234.1378 KinEng = 663.7213 Temp = 307.5480
PotEng = -3897.8591 E_bond = 2.0042 E_angle = 1.0686
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7954
E_coul = 27137.0489 E_long = -31749.7761 Press = -195.4821
Volume = 10964.9293
SHAKE stats (type/ave/delta) on step 140000
2 0.957003 4.30005e-06
2 104.52 0.000441202
---------------- Step 140000 ----- CPU = 1328.8301 (sec) ----------------
TotEng = -3277.0723 KinEng = 658.5756 Temp = 305.1636
PotEng = -3935.6480 E_bond = 1.2870 E_angle = 1.4595
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.9399
E_coul = 27099.3142 E_long = -31749.6487 Press = -335.4152
Volume = 10970.6644
SHAKE stats (type/ave/delta) on step 145000
2 0.95702 5.30404e-06
2 104.52 0.000343794
---------------- Step 145000 ----- CPU = 1374.7816 (sec) ----------------
TotEng = -3222.4427 KinEng = 686.1301 Temp = 317.9315
PotEng = -3908.5728 E_bond = 1.6011 E_angle = 1.2112
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5763
E_coul = 27146.1309 E_long = -31749.0922 Press = -580.1974
Volume = 11099.5163
SHAKE stats (type/ave/delta) on step 150000
2 0.956995 1.10593e-05
2 104.52 0.001621
---------------- Step 150000 ----- CPU = 1421.1044 (sec) ----------------
TotEng = -3338.3437 KinEng = 622.0886 Temp = 288.2567
PotEng = -3960.4323 E_bond = 0.9418 E_angle = 1.1907
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3046
E_coul = 27052.3009 E_long = -31751.1703 Press = -243.5676
Volume = 11029.6355
SHAKE stats (type/ave/delta) on step 155000
2 0.956935 6.66765e-06
2 104.52 0.000992935
---------------- Step 155000 ----- CPU = 1469.3086 (sec) ----------------
TotEng = -3327.5144 KinEng = 628.3036 Temp = 291.1365
PotEng = -3955.8179 E_bond = 1.1414 E_angle = 1.0733
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.3621
E_coul = 27032.5428 E_long = -31747.9375 Press = -25.4005
Volume = 11021.1240
SHAKE stats (type/ave/delta) on step 160000
2 0.956993 7.36367e-06
2 104.52 0.000778261
---------------- Step 160000 ----- CPU = 1518.0855 (sec) ----------------
TotEng = -3230.2194 KinEng = 660.0671 Temp = 305.8548
PotEng = -3890.2866 E_bond = 1.0473 E_angle = 1.7241
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6471
E_coul = 27115.4422 E_long = -31747.1473 Press = 369.1288
Volume = 11095.2683
SHAKE stats (type/ave/delta) on step 165000
2 0.957046 4.8178e-06
2 104.52 0.000470275
---------------- Step 165000 ----- CPU = 1567.2691 (sec) ----------------
TotEng = -3347.1770 KinEng = 606.1281 Temp = 280.8611
PotEng = -3953.3051 E_bond = 1.2118 E_angle = 0.8073
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2242
E_coul = 27083.2335 E_long = -31751.7818 Press = -1137.7944
Volume = 11262.4202
SHAKE stats (type/ave/delta) on step 170000
2 0.956992 5.46091e-06
2 104.52 0.000395393
---------------- Step 170000 ----- CPU = 1616.4030 (sec) ----------------
TotEng = -3325.7139 KinEng = 624.8087 Temp = 289.5171
PotEng = -3950.5226 E_bond = 0.7709 E_angle = 1.0498
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5154
E_coul = 27043.4095 E_long = -31748.2682 Press = 109.4759
Volume = 11041.9061
SHAKE stats (type/ave/delta) on step 175000
2 0.956958 4.96276e-06
2 104.52 0.000459165
---------------- Step 175000 ----- CPU = 1664.3671 (sec) ----------------
TotEng = -3291.1527 KinEng = 657.5078 Temp = 304.6688
PotEng = -3948.6605 E_bond = 0.9916 E_angle = 3.6192
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.3226
E_coul = 26994.3911 E_long = -31746.9851 Press = 932.0161
Volume = 11100.7241
SHAKE stats (type/ave/delta) on step 180000
2 0.957024 7.4436e-06
2 104.52 0.000775609
---------------- Step 180000 ----- CPU = 1712.8459 (sec) ----------------
TotEng = -3272.3691 KinEng = 654.0577 Temp = 303.0702
PotEng = -3926.4268 E_bond = 0.3313 E_angle = 0.7128
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3180
E_coul = 27056.7865 E_long = -31750.5753 Press = 679.3884
Volume = 11084.5732
SHAKE stats (type/ave/delta) on step 185000
2 0.956997 5.20189e-06
2 104.52 0.000449568
---------------- Step 185000 ----- CPU = 1761.0884 (sec) ----------------
TotEng = -3322.2657 KinEng = 627.6668 Temp = 290.8414
PotEng = -3949.9325 E_bond = 1.9822 E_angle = 0.3252
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7149
E_coul = 27079.7376 E_long = -31747.6924 Press = -667.0362
Volume = 11043.3960
SHAKE stats (type/ave/delta) on step 190000
2 0.957022 6.24639e-06
2 104.52 0.000420586
---------------- Step 190000 ----- CPU = 1809.3339 (sec) ----------------
TotEng = -3275.7210 KinEng = 666.9271 Temp = 309.0334
PotEng = -3942.6481 E_bond = 0.2902 E_angle = 0.4664
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4867
E_coul = 27071.7353 E_long = -31750.6267 Press = -370.8971
Volume = 11117.6373
SHAKE stats (type/ave/delta) on step 195000
2 0.957018 5.36032e-06
2 104.52 0.000518591
---------------- Step 195000 ----- CPU = 1857.3217 (sec) ----------------
TotEng = -3353.7421 KinEng = 626.3395 Temp = 290.2264
PotEng = -3980.0815 E_bond = 0.4161 E_angle = 0.4946
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.3556
E_coul = 27023.5625 E_long = -31747.9102 Press = -169.4176
Volume = 10886.3999
SHAKE stats (type/ave/delta) on step 200000
2 0.957014 6.28349e-06
2 104.52 0.000535107
---------------- Step 200000 ----- CPU = 1904.9512 (sec) ----------------
TotEng = -3345.2895 KinEng = 612.1480 Temp = 283.6505
PotEng = -3957.4374 E_bond = 0.3691 E_angle = 1.0967
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.6137
E_coul = 27049.3334 E_long = -31749.8503 Press = -70.4500
Volume = 10987.3856
SHAKE stats (type/ave/delta) on step 205000
2 0.957007 4.79586e-06
2 104.52 0.000485412
---------------- Step 205000 ----- CPU = 1952.0817 (sec) ----------------
TotEng = -3292.5795 KinEng = 647.8945 Temp = 300.2143
PotEng = -3940.4740 E_bond = 1.7038 E_angle = 2.4070
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5687
E_coul = 27060.5998 E_long = -31750.7533 Press = -600.3070
Volume = 11320.2093
SHAKE stats (type/ave/delta) on step 210000
2 0.95693 5.60052e-06
2 104.52 0.00041251
---------------- Step 210000 ----- CPU = 1998.5632 (sec) ----------------
TotEng = -3320.0188 KinEng = 628.7497 Temp = 291.3432
PotEng = -3948.7685 E_bond = 0.5943 E_angle = 2.0010
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5023
E_coul = 27083.1230 E_long = -31751.9890 Press = -485.7910
Volume = 10967.5934
SHAKE stats (type/ave/delta) on step 215000
2 0.956989 1.26509e-05
2 104.52 0.000898602
---------------- Step 215000 ----- CPU = 2044.6924 (sec) ----------------
TotEng = -3266.4219 KinEng = 660.9972 Temp = 306.2857
PotEng = -3927.4191 E_bond = 0.4672 E_angle = 1.0278
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7423
E_coul = 27086.1920 E_long = -31745.8484 Press = -264.2995
Volume = 11238.7921
SHAKE stats (type/ave/delta) on step 220000
2 0.956891 7.35901e-06
2 104.52 0.000614334
---------------- Step 220000 ----- CPU = 2092.0889 (sec) ----------------
TotEng = -3265.6552 KinEng = 657.8149 Temp = 304.8112
PotEng = -3923.4702 E_bond = 0.9198 E_angle = 0.7419
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.4101
E_coul = 27108.5515 E_long = -31749.0935 Press = 62.6629
Volume = 10969.5615
SHAKE stats (type/ave/delta) on step 225000
2 0.957012 9.19435e-06
2 104.52 0.000581163
---------------- Step 225000 ----- CPU = 2140.3165 (sec) ----------------
TotEng = -3310.6139 KinEng = 656.0693 Temp = 304.0023
PotEng = -3966.6832 E_bond = 1.6220 E_angle = 0.8703
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.7102
E_coul = 26979.6206 E_long = -31748.5063 Press = 576.4573
Volume = 11127.3204
SHAKE stats (type/ave/delta) on step 230000
2 0.95704 7.77158e-06
2 104.52 0.000630951
---------------- Step 230000 ----- CPU = 2188.4118 (sec) ----------------
TotEng = -3383.7164 KinEng = 655.0778 Temp = 303.5429
PotEng = -4038.7942 E_bond = 0.8227 E_angle = 0.9987
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 863.2931
E_coul = 26846.1844 E_long = -31750.0931 Press = 1740.9036
Volume = 10903.8076
SHAKE stats (type/ave/delta) on step 235000
2 0.957018 6.24246e-06
2 104.52 0.000403646
---------------- Step 235000 ----- CPU = 2236.0129 (sec) ----------------
TotEng = -3266.4215 KinEng = 685.0196 Temp = 317.4169
PotEng = -3951.4411 E_bond = 0.9463 E_angle = 4.2776
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.9400
E_coul = 26993.8657 E_long = -31747.4706 Press = 1273.1553
Volume = 10968.4652
SHAKE stats (type/ave/delta) on step 240000
2 0.957024 4.56796e-06
2 104.52 0.000493475
---------------- Step 240000 ----- CPU = 2284.3185 (sec) ----------------
TotEng = -3279.6315 KinEng = 662.3536 Temp = 306.9142
PotEng = -3941.9851 E_bond = 0.5754 E_angle = 2.1602
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6550
E_coul = 27099.5533 E_long = -31749.9290 Press = -636.6149
Volume = 11028.5031
SHAKE stats (type/ave/delta) on step 245000
2 0.95698 8.8357e-06
2 104.52 0.000620858
---------------- Step 245000 ----- CPU = 2332.5433 (sec) ----------------
TotEng = -3352.4158 KinEng = 633.2722 Temp = 293.4388
PotEng = -3985.6880 E_bond = 1.0328 E_angle = 1.0634
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2770
E_coul = 27005.9696 E_long = -31752.0307 Press = -27.3091
Volume = 11078.1248
SHAKE stats (type/ave/delta) on step 250000
2 0.956981 7.45741e-06
2 104.52 0.000469078
---------------- Step 250000 ----- CPU = 2380.7226 (sec) ----------------
TotEng = -3292.1192 KinEng = 653.8512 Temp = 302.9745
PotEng = -3945.9704 E_bond = 0.0910 E_angle = 1.9782
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7833
E_coul = 27044.3551 E_long = -31748.1782 Press = 517.3284
Volume = 10927.5805
SHAKE stats (type/ave/delta) on step 255000
2 0.956934 9.361e-06
2 104.52 0.00071429
---------------- Step 255000 ----- CPU = 2426.8396 (sec) ----------------
TotEng = -3334.9975 KinEng = 659.1450 Temp = 305.4275
PotEng = -3994.1425 E_bond = 1.0075 E_angle = 1.0610
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1365
E_coul = 27020.1084 E_long = -31751.4559 Press = -724.5508
Volume = 11073.3493
SHAKE stats (type/ave/delta) on step 260000
2 0.956943 1.86214e-05
2 104.52 0.00190242
---------------- Step 260000 ----- CPU = 2472.0105 (sec) ----------------
TotEng = -3263.2816 KinEng = 641.6661 Temp = 297.3283
PotEng = -3904.9477 E_bond = 2.7691 E_angle = 1.9615
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6586
E_coul = 27123.6505 E_long = -31745.9873 Press = -424.6986
Volume = 11036.8358
SHAKE stats (type/ave/delta) on step 265000
2 0.957024 6.72792e-06
2 104.52 0.000577036
---------------- Step 265000 ----- CPU = 2517.5365 (sec) ----------------
TotEng = -3252.3239 KinEng = 669.2865 Temp = 310.1267
PotEng = -3921.6104 E_bond = 0.9275 E_angle = 1.0022
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7141
E_coul = 27119.7593 E_long = -31750.0135 Press = -781.2370
Volume = 11085.2690
SHAKE stats (type/ave/delta) on step 270000
2 0.957009 4.77745e-06
2 104.52 0.000462287
---------------- Step 270000 ----- CPU = 2564.1481 (sec) ----------------
TotEng = -3283.9143 KinEng = 620.5400 Temp = 287.5391
PotEng = -3904.4543 E_bond = 2.0535 E_angle = 2.9443
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0589
E_coul = 27120.4990 E_long = -31751.0100 Press = -255.6552
Volume = 11027.6826
SHAKE stats (type/ave/delta) on step 275000
2 0.956961 4.62823e-06
2 104.52 0.000472888
---------------- Step 275000 ----- CPU = 2610.0869 (sec) ----------------
TotEng = -3330.9557 KinEng = 644.5017 Temp = 298.6422
PotEng = -3975.4574 E_bond = 2.9454 E_angle = 3.7035
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9219
E_coul = 27005.4981 E_long = -31751.5263 Press = -143.6383
Volume = 11039.7976
SHAKE stats (type/ave/delta) on step 280000
2 0.957042 8.62034e-06
2 104.52 0.000751147
---------------- Step 280000 ----- CPU = 2658.9442 (sec) ----------------
TotEng = -3342.0853 KinEng = 643.1368 Temp = 298.0098
PotEng = -3985.2221 E_bond = 2.1526 E_angle = 1.0425
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.2769
E_coul = 26958.3312 E_long = -31750.0253 Press = 718.8800
Volume = 11192.2348
SHAKE stats (type/ave/delta) on step 285000
2 0.956979 8.35483e-06
2 104.52 0.000501818
---------------- Step 285000 ----- CPU = 2707.4203 (sec) ----------------
TotEng = -3368.5605 KinEng = 610.5378 Temp = 282.9044
PotEng = -3979.0984 E_bond = 1.1167 E_angle = 0.8412
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.9234
E_coul = 26972.8575 E_long = -31749.8373 Press = 760.5359
Volume = 10887.8174
SHAKE stats (type/ave/delta) on step 290000
2 0.956978 5.9524e-06
2 104.52 0.000495056
---------------- Step 290000 ----- CPU = 2755.8257 (sec) ----------------
TotEng = -3305.0463 KinEng = 638.7748 Temp = 295.9885
PotEng = -3943.8211 E_bond = 1.0270 E_angle = 0.9491
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4449
E_coul = 27036.7917 E_long = -31748.0338 Press = 122.1167
Volume = 11093.0372
SHAKE stats (type/ave/delta) on step 295000
2 0.95703 7.44122e-06
2 104.52 0.000436681
---------------- Step 295000 ----- CPU = 2804.6385 (sec) ----------------
TotEng = -3179.4777 KinEng = 705.4471 Temp = 326.8825
PotEng = -3884.9249 E_bond = 2.6894 E_angle = 1.4273
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.2326
E_coul = 27161.6732 E_long = -31748.9474 Press = -552.6314
Volume = 11227.0467
SHAKE stats (type/ave/delta) on step 300000
2 0.956928 1.09209e-05
2 104.52 0.000801304
---------------- Step 300000 ----- CPU = 2852.5451 (sec) ----------------
TotEng = -3321.9317 KinEng = 671.0667 Temp = 310.9516
PotEng = -3992.9984 E_bond = 0.4412 E_angle = 2.1751
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8605
E_coul = 27004.5044 E_long = -31750.9796 Press = 163.3873
Volume = 10735.6887
SHAKE stats (type/ave/delta) on step 305000
2 0.95697 9.19645e-06
2 104.52 0.000729526
---------------- Step 305000 ----- CPU = 2901.1418 (sec) ----------------
TotEng = -3274.3677 KinEng = 661.0894 Temp = 306.3285
PotEng = -3935.4571 E_bond = 0.9514 E_angle = 2.2141
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.9085
E_coul = 27127.6399 E_long = -31749.1710 Press = -995.4156
Volume = 10923.0223
SHAKE stats (type/ave/delta) on step 310000
2 0.957 8.11489e-06
2 104.52 0.000882888
---------------- Step 310000 ----- CPU = 2948.7836 (sec) ----------------
TotEng = -3261.6237 KinEng = 648.5459 Temp = 300.5162
PotEng = -3910.1696 E_bond = 0.4482 E_angle = 3.0468
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4580
E_coul = 27098.1739 E_long = -31748.2965 Press = 584.2417
Volume = 10895.4264
SHAKE stats (type/ave/delta) on step 315000
2 0.957031 8.61433e-06
2 104.52 0.000613011
---------------- Step 315000 ----- CPU = 2996.7182 (sec) ----------------
TotEng = -3274.2924 KinEng = 636.8310 Temp = 295.0879
PotEng = -3911.1235 E_bond = 1.6545 E_angle = 1.6024
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.4381
E_coul = 27035.8176 E_long = -31747.6359 Press = 1332.0208
Volume = 11029.3418
SHAKE stats (type/ave/delta) on step 320000
2 0.956965 6.61774e-06
2 104.52 0.000389234
---------------- Step 320000 ----- CPU = 3044.6858 (sec) ----------------
TotEng = -3283.0436 KinEng = 655.7666 Temp = 303.8620
PotEng = -3938.8102 E_bond = 0.7906 E_angle = 1.0132
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.9311
E_coul = 27028.4820 E_long = -31750.0271 Press = 775.9268
Volume = 10932.8224
SHAKE stats (type/ave/delta) on step 325000
2 0.957008 7.97058e-06
2 104.52 0.000634735
---------------- Step 325000 ----- CPU = 3093.8064 (sec) ----------------
TotEng = -3336.9447 KinEng = 616.5134 Temp = 285.6733
PotEng = -3953.4580 E_bond = 1.3760 E_angle = 2.9968
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5853
E_coul = 27029.3635 E_long = -31747.7797 Press = 248.8050
Volume = 11072.0321
SHAKE stats (type/ave/delta) on step 330000
2 0.957034 8.52382e-06
2 104.52 0.000656581
---------------- Step 330000 ----- CPU = 3140.6271 (sec) ----------------
TotEng = -3330.6853 KinEng = 636.0576 Temp = 294.7295
PotEng = -3966.7429 E_bond = 0.5342 E_angle = 3.3002
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7484
E_coul = 27045.0678 E_long = -31750.3934 Press = -300.7077
Volume = 10948.2151
SHAKE stats (type/ave/delta) on step 335000
2 0.957064 4.98434e-06
2 104.52 0.000387362
---------------- Step 335000 ----- CPU = 3187.5662 (sec) ----------------
TotEng = -3261.6421 KinEng = 656.6228 Temp = 304.2588
PotEng = -3918.2649 E_bond = 1.4537 E_angle = 1.8371
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9197
E_coul = 27130.1701 E_long = -31747.6456 Press = -521.0231
Volume = 11073.2272
SHAKE stats (type/ave/delta) on step 340000
2 0.956994 5.41777e-06
2 104.52 0.000497943
---------------- Step 340000 ----- CPU = 3234.7046 (sec) ----------------
TotEng = -3298.4111 KinEng = 617.3770 Temp = 286.0735
PotEng = -3915.7882 E_bond = 0.2042 E_angle = 2.3615
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.8125
E_coul = 27073.7001 E_long = -31749.8665 Press = 378.7470
Volume = 11016.7251
SHAKE stats (type/ave/delta) on step 345000
2 0.957008 9.11994e-06
2 104.52 0.000624699
---------------- Step 345000 ----- CPU = 3282.1319 (sec) ----------------
TotEng = -3333.8249 KinEng = 621.1502 Temp = 287.8218
PotEng = -3954.9751 E_bond = 0.5810 E_angle = 1.1151
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.8840
E_coul = 27000.5272 E_long = -31749.0823 Press = 1228.1792
Volume = 10711.7871
SHAKE stats (type/ave/delta) on step 350000
2 0.957005 7.34847e-06
2 104.52 0.000751973
---------------- Step 350000 ----- CPU = 3329.3212 (sec) ----------------
TotEng = -3292.6960 KinEng = 642.0544 Temp = 297.5082
PotEng = -3934.7504 E_bond = 0.6312 E_angle = 0.8597
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.5802
E_coul = 27108.1131 E_long = -31750.9345 Press = -582.0475
Volume = 11054.8495
SHAKE stats (type/ave/delta) on step 355000
2 0.957 6.92278e-06
2 104.52 0.000616718
---------------- Step 355000 ----- CPU = 3377.1709 (sec) ----------------
TotEng = -3270.0417 KinEng = 637.5996 Temp = 295.4440
PotEng = -3907.6413 E_bond = 1.0201 E_angle = 1.9555
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.0794
E_coul = 27117.0813 E_long = -31750.7776 Press = 142.2478
Volume = 10912.8212
SHAKE stats (type/ave/delta) on step 360000
2 0.957039 6.96565e-06
2 104.52 0.000591875
---------------- Step 360000 ----- CPU = 3425.2886 (sec) ----------------
TotEng = -3399.5568 KinEng = 618.1774 Temp = 286.4443
PotEng = -4017.7342 E_bond = 1.5462 E_angle = 1.4477
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9659
E_coul = 26928.4846 E_long = -31751.1786 Press = 772.5393
Volume = 10909.4803
SHAKE stats (type/ave/delta) on step 365000
2 0.957009 4.56603e-06
2 104.52 0.000433312
---------------- Step 365000 ----- CPU = 3473.5644 (sec) ----------------
TotEng = -3287.5736 KinEng = 674.6592 Temp = 312.6163
PotEng = -3962.2328 E_bond = 0.9587 E_angle = 2.6947
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0727
E_coul = 27073.4764 E_long = -31752.4353 Press = -508.2948
Volume = 11132.4568
SHAKE stats (type/ave/delta) on step 370000
2 0.956932 6.08915e-06
2 104.52 0.000433611
---------------- Step 370000 ----- CPU = 3521.9928 (sec) ----------------
TotEng = -3327.8885 KinEng = 642.7068 Temp = 297.8105
PotEng = -3970.5953 E_bond = 0.4921 E_angle = 1.2832
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.2375
E_coul = 27056.6075 E_long = -31752.2156 Press = -100.4839
Volume = 10883.9428
SHAKE stats (type/ave/delta) on step 375000
2 0.957039 7.89585e-06
2 104.52 0.000652752
---------------- Step 375000 ----- CPU = 3569.9388 (sec) ----------------
TotEng = -3263.1497 KinEng = 650.4043 Temp = 301.3773
PotEng = -3913.5540 E_bond = 2.9221 E_angle = 2.1629
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5396
E_coul = 27112.7688 E_long = -31748.9474 Press = -190.5868
Volume = 10966.1699
SHAKE stats (type/ave/delta) on step 380000
2 0.95696 6.12165e-06
2 104.52 0.000394455
---------------- Step 380000 ----- CPU = 3614.7898 (sec) ----------------
TotEng = -3324.8790 KinEng = 616.4880 Temp = 285.6615
PotEng = -3941.3671 E_bond = 2.6669 E_angle = 0.9145
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8742
E_coul = 27031.2859 E_long = -31750.1086 Press = 776.5821
Volume = 10838.4121
SHAKE stats (type/ave/delta) on step 385000
2 0.957001 7.0625e-06
2 104.52 0.000861248
---------------- Step 385000 ----- CPU = 3661.4492 (sec) ----------------
TotEng = -3278.1163 KinEng = 661.6048 Temp = 306.5672
PotEng = -3939.7210 E_bond = 1.2135 E_angle = 1.5764
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1629
E_coul = 27052.7951 E_long = -31747.4690 Press = -169.6840
Volume = 11386.3478
SHAKE stats (type/ave/delta) on step 390000
2 0.957002 1.0713e-05
2 104.52 0.000683249
---------------- Step 390000 ----- CPU = 3708.8853 (sec) ----------------
TotEng = -3267.7720 KinEng = 626.2092 Temp = 290.1660
PotEng = -3893.9812 E_bond = 1.8657 E_angle = 2.7700
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.3409
E_coul = 27091.4602 E_long = -31750.4181 Press = 880.6337
Volume = 10851.7573
SHAKE stats (type/ave/delta) on step 395000
2 0.956974 8.09384e-06
2 104.52 0.00056612
---------------- Step 395000 ----- CPU = 3753.9600 (sec) ----------------
TotEng = -3263.9410 KinEng = 656.1233 Temp = 304.0273
PotEng = -3920.0643 E_bond = 1.1398 E_angle = 2.4527
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7487
E_coul = 27068.6027 E_long = -31749.0082 Press = 607.4166
Volume = 11006.0441
SHAKE stats (type/ave/delta) on step 400000
2 0.956955 1.24119e-05
2 104.52 0.00105207
---------------- Step 400000 ----- CPU = 3798.4266 (sec) ----------------
TotEng = -3318.4945 KinEng = 646.2975 Temp = 299.4743
PotEng = -3964.7920 E_bond = 0.3614 E_angle = 1.2428
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7450
E_coul = 27056.7740 E_long = -31750.9152 Press = -408.1886
Volume = 10914.7556
SHAKE stats (type/ave/delta) on step 405000
2 0.957002 8.08105e-06
2 104.52 0.000768119
---------------- Step 405000 ----- CPU = 3845.9456 (sec) ----------------
TotEng = -3293.6700 KinEng = 665.4986 Temp = 308.3715
PotEng = -3959.1686 E_bond = 1.0975 E_angle = 1.1811
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4164
E_coul = 27043.5475 E_long = -31748.4110 Press = -528.5450
Volume = 11224.4591
SHAKE stats (type/ave/delta) on step 410000
2 0.957008 2.37257e-05
2 104.52 0.00199547
---------------- Step 410000 ----- CPU = 3894.1988 (sec) ----------------
TotEng = -3310.9998 KinEng = 679.6436 Temp = 314.9259
PotEng = -3990.6434 E_bond = 0.6358 E_angle = 0.2885
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.8299
E_coul = 27019.1440 E_long = -31750.5415 Press = -387.4516
Volume = 11199.8948
SHAKE stats (type/ave/delta) on step 415000
2 0.957036 5.54224e-06
2 104.52 0.000653227
---------------- Step 415000 ----- CPU = 3941.8006 (sec) ----------------
TotEng = -3239.4325 KinEng = 664.4673 Temp = 307.8936
PotEng = -3903.8998 E_bond = 0.7249 E_angle = 1.9993
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5357
E_coul = 27099.6052 E_long = -31747.7649 Press = 471.8889
Volume = 10921.0991
SHAKE stats (type/ave/delta) on step 420000
2 0.957047 8.2591e-06
2 104.52 0.000611352
---------------- Step 420000 ----- CPU = 3990.2871 (sec) ----------------
TotEng = -3306.7445 KinEng = 640.1817 Temp = 296.6405
PotEng = -3946.9262 E_bond = 0.2179 E_angle = 0.9053
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.0904
E_coul = 27023.5488 E_long = -31747.6886 Press = 543.6484
Volume = 11052.8836
SHAKE stats (type/ave/delta) on step 425000
2 0.956983 5.91051e-06
2 104.52 0.000438515
---------------- Step 425000 ----- CPU = 4038.5855 (sec) ----------------
TotEng = -3226.3218 KinEng = 655.7716 Temp = 303.8643
PotEng = -3882.0934 E_bond = 0.6854 E_angle = 2.1388
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.4523
E_coul = 27194.1972 E_long = -31746.5673 Press = -875.1454
Volume = 11021.6694
SHAKE stats (type/ave/delta) on step 430000
2 0.957017 6.27754e-06
2 104.52 0.000846217
---------------- Step 430000 ----- CPU = 4087.4529 (sec) ----------------
TotEng = -3317.0833 KinEng = 662.5613 Temp = 307.0105
PotEng = -3979.6446 E_bond = 1.0053 E_angle = 3.4421
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2793
E_coul = 27011.2955 E_long = -31751.6668 Press = -31.5796
Volume = 11045.6413
SHAKE stats (type/ave/delta) on step 435000
2 0.956958 6.67084e-06
2 104.52 0.000420311
---------------- Step 435000 ----- CPU = 4139.2312 (sec) ----------------
TotEng = -3194.9213 KinEng = 669.1359 Temp = 310.0569
PotEng = -3864.0571 E_bond = 1.4634 E_angle = 1.0099
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0665
E_coul = 27183.4780 E_long = -31750.0750 Press = 136.4888
Volume = 11064.3028
SHAKE stats (type/ave/delta) on step 440000
2 0.956941 6.82295e-06
2 104.52 0.0006663
---------------- Step 440000 ----- CPU = 4187.7512 (sec) ----------------
TotEng = -3297.8755 KinEng = 648.7666 Temp = 300.6184
PotEng = -3946.6421 E_bond = 0.3222 E_angle = 2.5476
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0648
E_coul = 27070.7696 E_long = -31750.3463 Press = 173.7186
Volume = 10899.0980
SHAKE stats (type/ave/delta) on step 445000
2 0.957072 1.34671e-05
2 104.52 0.00114004
---------------- Step 445000 ----- CPU = 4235.7718 (sec) ----------------
TotEng = -3319.3102 KinEng = 635.0564 Temp = 294.2656
PotEng = -3954.3666 E_bond = 3.7101 E_angle = 3.1160
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9784
E_coul = 27042.6198 E_long = -31750.7910 Press = -185.7558
Volume = 10903.3423
SHAKE stats (type/ave/delta) on step 450000
2 0.957022 5.283e-06
2 104.52 0.000468379
---------------- Step 450000 ----- CPU = 4283.8143 (sec) ----------------
TotEng = -3236.9376 KinEng = 684.7570 Temp = 317.2953
PotEng = -3921.6946 E_bond = 1.7776 E_angle = 1.5874
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0312
E_coul = 27122.3718 E_long = -31747.4626 Press = -371.6691
Volume = 10911.9193
SHAKE stats (type/ave/delta) on step 455000
2 0.957055 5.28283e-06
2 104.52 0.0004663
---------------- Step 455000 ----- CPU = 4331.9531 (sec) ----------------
TotEng = -3247.3522 KinEng = 658.5552 Temp = 305.1542
PotEng = -3905.9073 E_bond = 0.9251 E_angle = 1.1303
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.3776
E_coul = 27048.6841 E_long = -31748.0245 Press = 1266.7667
Volume = 10981.7733
SHAKE stats (type/ave/delta) on step 460000
2 0.957063 4.46837e-06
2 104.52 0.000399148
---------------- Step 460000 ----- CPU = 4379.0172 (sec) ----------------
TotEng = -3286.0664 KinEng = 653.2839 Temp = 302.7116
PotEng = -3939.3502 E_bond = 0.7958 E_angle = 1.3654
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.0866
E_coul = 27111.5358 E_long = -31749.1338 Press = -857.3865
Volume = 11100.5829
SHAKE stats (type/ave/delta) on step 465000
2 0.956986 4.37291e-06
2 104.52 0.000473375
---------------- Step 465000 ----- CPU = 4427.6541 (sec) ----------------
TotEng = -3281.0027 KinEng = 629.1479 Temp = 291.5277
PotEng = -3910.1506 E_bond = 0.9247 E_angle = 2.5504
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6284
E_coul = 27090.6612 E_long = -31748.9152 Press = 527.8831
Volume = 10864.5328
SHAKE stats (type/ave/delta) on step 470000
2 0.957016 4.82846e-06
2 104.52 0.000379469
---------------- Step 470000 ----- CPU = 4475.5428 (sec) ----------------
TotEng = -3256.5514 KinEng = 665.3249 Temp = 308.2911
PotEng = -3921.8764 E_bond = 0.6730 E_angle = 1.0311
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.9754
E_coul = 27039.6767 E_long = -31750.2326 Press = 1968.1166
Volume = 10664.8089
SHAKE stats (type/ave/delta) on step 475000
2 0.956954 6.39101e-06
2 104.52 0.00048447
---------------- Step 475000 ----- CPU = 4523.2091 (sec) ----------------
TotEng = -3315.3128 KinEng = 656.7892 Temp = 304.3359
PotEng = -3972.1020 E_bond = 0.6097 E_angle = 2.6674
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7382
E_coul = 27017.5828 E_long = -31749.7001 Press = 57.8485
Volume = 11059.1161
SHAKE stats (type/ave/delta) on step 480000
2 0.957012 6.67e-06
2 104.52 0.000743037
---------------- Step 480000 ----- CPU = 4571.3509 (sec) ----------------
TotEng = -3312.2122 KinEng = 627.5186 Temp = 290.7728
PotEng = -3939.7308 E_bond = 0.7224 E_angle = 1.3956
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1565
E_coul = 27072.9062 E_long = -31748.9115 Press = 208.7939
Volume = 10814.2904
SHAKE stats (type/ave/delta) on step 485000
2 0.956974 5.04947e-06
2 104.52 0.00042508
---------------- Step 485000 ----- CPU = 4619.3338 (sec) ----------------
TotEng = -3291.1653 KinEng = 634.7769 Temp = 294.1360
PotEng = -3925.9422 E_bond = 1.2151 E_angle = 0.7048
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7067
E_coul = 27067.2415 E_long = -31749.8104 Press = 340.8501
Volume = 11213.1833
SHAKE stats (type/ave/delta) on step 490000
2 0.956956 5.44394e-06
2 104.52 0.000414523
---------------- Step 490000 ----- CPU = 4667.8337 (sec) ----------------
TotEng = -3261.5866 KinEng = 661.1601 Temp = 306.3612
PotEng = -3922.7467 E_bond = 1.7023 E_angle = 1.1184
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.7942
E_coul = 27116.7521 E_long = -31752.1136 Press = -592.6873
Volume = 11195.5288
SHAKE stats (type/ave/delta) on step 495000
2 0.957025 4.55794e-06
2 104.52 0.000416897
---------------- Step 495000 ----- CPU = 4716.6006 (sec) ----------------
TotEng = -3338.7241 KinEng = 623.0745 Temp = 288.7135
PotEng = -3961.7986 E_bond = 1.1768 E_angle = 0.7073
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7901
E_coul = 27045.3321 E_long = -31748.8049 Press = -529.7957
Volume = 11250.8097
SHAKE stats (type/ave/delta) on step 500000
2 0.956994 6.5933e-06
2 104.52 0.000545463
---------------- Step 500000 ----- CPU = 4764.1981 (sec) ----------------
TotEng = -3328.1159 KinEng = 646.7981 Temp = 299.7063
PotEng = -3974.9139 E_bond = 0.4740 E_angle = 1.4458
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9178
E_coul = 27031.1751 E_long = -31749.9267 Press = 171.7181
Volume = 10863.6002
SHAKE stats (type/ave/delta) on step 505000
2 0.956948 5.08354e-06
2 104.52 0.000541127
---------------- Step 505000 ----- CPU = 4810.0397 (sec) ----------------
TotEng = -3242.4815 KinEng = 653.0142 Temp = 302.5867
PotEng = -3895.4957 E_bond = 0.3064 E_angle = 1.0084
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.3506
E_coul = 27131.2086 E_long = -31749.3697 Press = -24.4129
Volume = 10967.4622
SHAKE stats (type/ave/delta) on step 510000
2 0.957029 4.07198e-06
2 104.52 0.000382323
---------------- Step 510000 ----- CPU = 4856.3721 (sec) ----------------
TotEng = -3261.6895 KinEng = 656.5204 Temp = 304.2113
PotEng = -3918.2099 E_bond = 1.0238 E_angle = 1.2664
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.1698
E_coul = 27138.1173 E_long = -31745.7871 Press = -764.9516
Volume = 11014.0383
SHAKE stats (type/ave/delta) on step 515000
2 0.957007 4.48952e-06
2 104.52 0.00042282
---------------- Step 515000 ----- CPU = 4903.3458 (sec) ----------------
TotEng = -3255.5583 KinEng = 652.5972 Temp = 302.3934
PotEng = -3908.1554 E_bond = 1.6599 E_angle = 2.1497
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0280
E_coul = 27135.3323 E_long = -31747.3252 Press = -21.7797
Volume = 10918.5667
SHAKE stats (type/ave/delta) on step 520000
2 0.956996 1.54853e-05
2 104.52 0.00125989
---------------- Step 520000 ----- CPU = 4950.2852 (sec) ----------------
TotEng = -3271.2066 KinEng = 640.3966 Temp = 296.7400
PotEng = -3911.6032 E_bond = 0.3958 E_angle = 0.8193
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8707
E_coul = 27081.4766 E_long = -31751.1656 Press = 440.9966
Volume = 11163.8456
SHAKE stats (type/ave/delta) on step 525000
2 0.956963 5.4177e-06
2 104.52 0.000526088
---------------- Step 525000 ----- CPU = 4996.2085 (sec) ----------------
TotEng = -3294.8084 KinEng = 668.3285 Temp = 309.6828
PotEng = -3963.1370 E_bond = 1.1447 E_angle = 0.7466
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7038
E_coul = 27049.4765 E_long = -31749.2085 Press = -59.4849
Volume = 11150.4172
SHAKE stats (type/ave/delta) on step 530000
2 0.956962 4.82127e-06
2 104.52 0.000435985
---------------- Step 530000 ----- CPU = 5045.2616 (sec) ----------------
TotEng = -3295.3287 KinEng = 661.5254 Temp = 306.5305
PotEng = -3956.8541 E_bond = 0.9848 E_angle = 1.2440
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9764
E_coul = 27040.3802 E_long = -31750.4395 Press = 296.2236
Volume = 10961.8362
SHAKE stats (type/ave/delta) on step 535000
2 0.957033 4.45467e-06
2 104.52 0.000375637
---------------- Step 535000 ----- CPU = 5093.6894 (sec) ----------------
TotEng = -3332.5466 KinEng = 642.1948 Temp = 297.5733
PotEng = -3974.7414 E_bond = 1.3968 E_angle = 0.5531
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4308
E_coul = 27013.5898 E_long = -31749.7119 Press = 323.7833
Volume = 10985.1852
SHAKE stats (type/ave/delta) on step 540000
2 0.956941 7.87711e-06
2 104.52 0.00039362
---------------- Step 540000 ----- CPU = 5141.3828 (sec) ----------------
TotEng = -3307.3608 KinEng = 632.3022 Temp = 292.9893
PotEng = -3939.6630 E_bond = 1.5984 E_angle = 1.5483
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.5978
E_coul = 27042.1351 E_long = -31750.5426 Press = 598.2250
Volume = 10872.0880
SHAKE stats (type/ave/delta) on step 545000
2 0.957042 9.05998e-06
2 104.52 0.000628185
---------------- Step 545000 ----- CPU = 5189.7905 (sec) ----------------
TotEng = -3252.3869 KinEng = 626.8912 Temp = 290.4820
PotEng = -3879.2780 E_bond = 1.3996 E_angle = 3.1458
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.0878
E_coul = 27168.0830 E_long = -31748.9941 Press = -391.6282
Volume = 11014.1164
SHAKE stats (type/ave/delta) on step 550000
2 0.95696 5.87467e-06
2 104.52 0.0006609
---------------- Step 550000 ----- CPU = 5237.4808 (sec) ----------------
TotEng = -3320.7075 KinEng = 671.5448 Temp = 311.1732
PotEng = -3992.2523 E_bond = 0.9895 E_angle = 0.5892
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.8821
E_coul = 26961.3884 E_long = -31749.1014 Press = 567.0981
Volume = 10976.1713
SHAKE stats (type/ave/delta) on step 555000
2 0.957026 1.26159e-05
2 104.52 0.00061707
---------------- Step 555000 ----- CPU = 5284.3886 (sec) ----------------
TotEng = -3336.5208 KinEng = 628.2445 Temp = 291.1091
PotEng = -3964.7654 E_bond = 2.4558 E_angle = 1.2427
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.9149
E_coul = 27056.9701 E_long = -31750.3489 Press = -795.7777
Volume = 11239.0943
SHAKE stats (type/ave/delta) on step 560000
2 0.957009 5.73377e-06
2 104.52 0.000360196
---------------- Step 560000 ----- CPU = 5331.3257 (sec) ----------------
TotEng = -3326.4820 KinEng = 628.0889 Temp = 291.0370
PotEng = -3954.5709 E_bond = 2.9181 E_angle = 3.6827
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7766
E_coul = 27022.9963 E_long = -31751.9446 Press = 435.3348
Volume = 11018.2627
SHAKE stats (type/ave/delta) on step 565000
2 0.956986 5.048e-06
2 104.52 0.000400799
---------------- Step 565000 ----- CPU = 5379.4741 (sec) ----------------
TotEng = -3284.5110 KinEng = 652.2358 Temp = 302.2260
PotEng = -3936.7468 E_bond = 4.6403 E_angle = 1.1169
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.6594
E_coul = 27056.9834 E_long = -31748.1468 Press = -196.2097
Volume = 11043.2273
SHAKE stats (type/ave/delta) on step 570000
2 0.957062 1.93364e-05
2 104.52 0.00121697
---------------- Step 570000 ----- CPU = 5428.2098 (sec) ----------------
TotEng = -3281.1660 KinEng = 637.6639 Temp = 295.4738
PotEng = -3918.8299 E_bond = 3.7143 E_angle = 1.9663
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.1546
E_coul = 27138.2472 E_long = -31750.9122 Press = -921.3344
Volume = 10933.4810
SHAKE stats (type/ave/delta) on step 575000
2 0.957046 6.60509e-06
2 104.52 0.000516852
---------------- Step 575000 ----- CPU = 5477.7794 (sec) ----------------
TotEng = -3352.9223 KinEng = 639.1579 Temp = 296.1661
PotEng = -3992.0802 E_bond = 0.6222 E_angle = 2.8987
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.6204
E_coul = 26990.4647 E_long = -31748.6862 Press = 343.7781
Volume = 10884.5343
SHAKE stats (type/ave/delta) on step 580000
2 0.956986 6.48001e-06
2 104.52 0.000578203
---------------- Step 580000 ----- CPU = 5525.1715 (sec) ----------------
TotEng = -3339.5399 KinEng = 642.7861 Temp = 297.8472
PotEng = -3982.3260 E_bond = 0.4054 E_angle = 0.6648
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0365
E_coul = 27031.6479 E_long = -31753.0806 Press = -417.9428
Volume = 11140.2745
SHAKE stats (type/ave/delta) on step 585000
2 0.956974 5.93458e-06
2 104.52 0.000391176
---------------- Step 585000 ----- CPU = 5572.4270 (sec) ----------------
TotEng = -3300.5481 KinEng = 680.0209 Temp = 315.1007
PotEng = -3980.5690 E_bond = 2.3842 E_angle = 1.6977
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.6799
E_coul = 26935.8431 E_long = -31749.1739 Press = 1907.4774
Volume = 10853.4544
SHAKE stats (type/ave/delta) on step 590000
2 0.957028 1.1851e-05
2 104.52 0.00083052
---------------- Step 590000 ----- CPU = 5619.7702 (sec) ----------------
TotEng = -3247.0646 KinEng = 679.6556 Temp = 314.9315
PotEng = -3926.7202 E_bond = 2.7698 E_angle = 2.4905
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4707
E_coul = 27072.9686 E_long = -31748.4199 Press = 410.2955
Volume = 10877.6054
SHAKE stats (type/ave/delta) on step 595000
2 0.956977 7.45097e-06
2 104.52 0.00061345
---------------- Step 595000 ----- CPU = 5668.0319 (sec) ----------------
TotEng = -3262.8722 KinEng = 638.5219 Temp = 295.8714
PotEng = -3901.3941 E_bond = 3.4213 E_angle = 0.4181
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.5210
E_coul = 27164.6424 E_long = -31745.3970 Press = -1228.3054
Volume = 11176.9500
SHAKE stats (type/ave/delta) on step 600000
2 0.956995 8.06339e-06
2 104.52 0.000782067
---------------- Step 600000 ----- CPU = 5715.5511 (sec) ----------------
TotEng = -3345.9019 KinEng = 653.5553 Temp = 302.8374
PotEng = -3999.4573 E_bond = 2.2786 E_angle = 0.4265
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.1443
E_coul = 27007.7626 E_long = -31750.0692 Press = -390.3940
Volume = 10889.4741
SHAKE stats (type/ave/delta) on step 605000
2 0.956998 5.54111e-06
2 104.52 0.000437896
---------------- Step 605000 ----- CPU = 5763.0687 (sec) ----------------
TotEng = -3317.0028 KinEng = 641.0167 Temp = 297.0274
PotEng = -3958.0195 E_bond = 2.5722 E_angle = 1.0699
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4619
E_coul = 27080.5445 E_long = -31748.6679 Press = -876.0252
Volume = 10914.5810
SHAKE stats (type/ave/delta) on step 610000
2 0.957003 5.34219e-06
2 104.52 0.000485888
---------------- Step 610000 ----- CPU = 5810.0826 (sec) ----------------
TotEng = -3278.3641 KinEng = 630.3448 Temp = 292.0824
PotEng = -3908.7089 E_bond = 1.5767 E_angle = 2.5743
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.7695
E_coul = 27141.6382 E_long = -31751.2677 Press = -859.5942
Volume = 11117.7739
SHAKE stats (type/ave/delta) on step 615000
2 0.957041 5.66356e-06
2 104.52 0.000408259
---------------- Step 615000 ----- CPU = 5857.6023 (sec) ----------------
TotEng = -3304.6527 KinEng = 644.8867 Temp = 298.8206
PotEng = -3949.5394 E_bond = 1.5755 E_angle = 1.1720
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5784
E_coul = 27038.8867 E_long = -31747.7520 Press = 253.2629
Volume = 10986.4968
SHAKE stats (type/ave/delta) on step 620000
2 0.957 4.68698e-06
2 104.52 0.000384304
---------------- Step 620000 ----- CPU = 5905.4257 (sec) ----------------
TotEng = -3352.8673 KinEng = 610.3242 Temp = 282.8054
PotEng = -3963.1916 E_bond = 0.1649 E_angle = 0.9503
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.7861
E_coul = 27084.2565 E_long = -31747.3493 Press = -1113.4733
Volume = 10923.5014
SHAKE stats (type/ave/delta) on step 625000
2 0.957027 5.01287e-06
2 104.52 0.000399619
---------------- Step 625000 ----- CPU = 5953.1809 (sec) ----------------
TotEng = -3330.1541 KinEng = 635.3851 Temp = 294.4179
PotEng = -3965.5392 E_bond = 2.2701 E_angle = 0.6065
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.3822
E_coul = 27005.3224 E_long = -31752.1204 Press = 780.3724
Volume = 10873.7159
SHAKE stats (type/ave/delta) on step 630000
2 0.956983 6.97021e-06
2 104.52 0.000710267
---------------- Step 630000 ----- CPU = 5998.1574 (sec) ----------------
TotEng = -3347.2637 KinEng = 639.5958 Temp = 296.3690
PotEng = -3986.8595 E_bond = 1.2688 E_angle = 0.6630
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3995
E_coul = 26996.5028 E_long = -31751.6936 Press = 162.0597
Volume = 10968.4871
SHAKE stats (type/ave/delta) on step 635000
2 0.95698 1.33872e-05
2 104.52 0.0013537
---------------- Step 635000 ----- CPU = 6043.6105 (sec) ----------------
TotEng = -3222.0927 KinEng = 663.9270 Temp = 307.6433
PotEng = -3886.0197 E_bond = 1.2777 E_angle = 1.1356
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.4761
E_coul = 27168.2331 E_long = -31748.1423 Press = -580.6405
Volume = 11126.2701
SHAKE stats (type/ave/delta) on step 640000
2 0.956987 5.84775e-06
2 104.52 0.000530336
---------------- Step 640000 ----- CPU = 6090.8123 (sec) ----------------
TotEng = -3236.1341 KinEng = 648.0381 Temp = 300.2809
PotEng = -3884.1722 E_bond = 1.7362 E_angle = 2.5261
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.5057
E_coul = 27130.0238 E_long = -31747.9641 Press = 834.7782
Volume = 10695.6278
SHAKE stats (type/ave/delta) on step 645000
2 0.956981 6.58232e-06
2 104.52 0.000542612
---------------- Step 645000 ----- CPU = 6137.5785 (sec) ----------------
TotEng = -3307.8007 KinEng = 623.5239 Temp = 288.9218
PotEng = -3931.3246 E_bond = 2.7156 E_angle = 0.9134
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8026
E_coul = 27066.5961 E_long = -31751.3523 Press = 915.4337
Volume = 10670.5024
SHAKE stats (type/ave/delta) on step 650000
2 0.957037 4.7005e-06
2 104.52 0.000425198
---------------- Step 650000 ----- CPU = 6183.3612 (sec) ----------------
TotEng = -3289.5743 KinEng = 645.3014 Temp = 299.0128
PotEng = -3934.8757 E_bond = 1.2188 E_angle = 2.8567
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.6887
E_coul = 27029.0325 E_long = -31747.6723 Press = 958.4614
Volume = 11004.4120
SHAKE stats (type/ave/delta) on step 655000
2 0.956986 5.15668e-06
2 104.52 0.000497041
---------------- Step 655000 ----- CPU = 6230.5719 (sec) ----------------
TotEng = -3282.2626 KinEng = 673.4784 Temp = 312.0691
PotEng = -3955.7410 E_bond = 1.0363 E_angle = 2.7007
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1652
E_coul = 27068.4942 E_long = -31748.1374 Press = -54.7549
Volume = 10789.6286
SHAKE stats (type/ave/delta) on step 660000
2 0.956988 5.78544e-06
2 104.52 0.000479039
---------------- Step 660000 ----- CPU = 6278.0555 (sec) ----------------
TotEng = -3427.6709 KinEng = 602.2799 Temp = 279.0779
PotEng = -4029.9508 E_bond = 1.3047 E_angle = 2.1590
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.7368
E_coul = 26906.6974 E_long = -31748.8487 Press = 620.9948
Volume = 11093.1681
SHAKE stats (type/ave/delta) on step 665000
2 0.956973 4.51664e-06
2 104.52 0.000386322
---------------- Step 665000 ----- CPU = 6326.0483 (sec) ----------------
TotEng = -3289.1251 KinEng = 680.8979 Temp = 315.5071
PotEng = -3970.0230 E_bond = 1.2288 E_angle = 3.1601
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0938
E_coul = 27029.3424 E_long = -31748.8481 Press = -75.8633
Volume = 11067.1819
SHAKE stats (type/ave/delta) on step 670000
2 0.956992 7.54339e-06
2 104.52 0.000538456
---------------- Step 670000 ----- CPU = 6373.8172 (sec) ----------------
TotEng = -3241.7833 KinEng = 656.1519 Temp = 304.0406
PotEng = -3897.9352 E_bond = 0.8040 E_angle = 0.9295
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6537
E_coul = 27089.6549 E_long = -31747.9773 Press = 939.6075
Volume = 10879.5649
SHAKE stats (type/ave/delta) on step 675000
2 0.956997 9.49021e-06
2 104.52 0.000982895
---------------- Step 675000 ----- CPU = 6421.7471 (sec) ----------------
TotEng = -3295.7865 KinEng = 682.1452 Temp = 316.0850
PotEng = -3977.9317 E_bond = 0.4080 E_angle = 2.6659
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0474
E_coul = 27011.4398 E_long = -31750.4928 Press = 450.2165
Volume = 10777.8357
SHAKE stats (type/ave/delta) on step 680000
2 0.957085 5.33662e-06
2 104.52 0.000559241
---------------- Step 680000 ----- CPU = 6468.6968 (sec) ----------------
TotEng = -3299.5146 KinEng = 656.6951 Temp = 304.2923
PotEng = -3956.2097 E_bond = 0.9154 E_angle = 1.2532
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7754
E_coul = 27063.3667 E_long = -31748.5205 Press = -412.5823
Volume = 10936.7895
SHAKE stats (type/ave/delta) on step 685000
2 0.957027 5.84157e-06
2 104.52 0.000498907
---------------- Step 685000 ----- CPU = 6515.5555 (sec) ----------------
TotEng = -3245.6792 KinEng = 677.1086 Temp = 313.7513
PotEng = -3922.7879 E_bond = 1.8857 E_angle = 1.5997
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.4780
E_coul = 27150.4481 E_long = -31751.1993 Press = -948.9467
Volume = 10910.0443
SHAKE stats (type/ave/delta) on step 690000
2 0.957057 7.59877e-06
2 104.52 0.000648997
---------------- Step 690000 ----- CPU = 6563.8160 (sec) ----------------
TotEng = -3266.4999 KinEng = 680.2928 Temp = 315.2267
PotEng = -3946.7926 E_bond = 1.2381 E_angle = 1.7512
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4302
E_coul = 27028.2841 E_long = -31749.4963 Press = 1136.1953
Volume = 10891.9249
SHAKE stats (type/ave/delta) on step 695000
2 0.95699 4.38583e-06
2 104.52 0.000384228
---------------- Step 695000 ----- CPU = 6612.6543 (sec) ----------------
TotEng = -3362.6284 KinEng = 602.3918 Temp = 279.1298
PotEng = -3965.0202 E_bond = 2.1458 E_angle = 0.4800
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9260
E_coul = 27078.4553 E_long = -31747.0273 Press = -730.5239
Volume = 10831.6002
SHAKE stats (type/ave/delta) on step 700000
2 0.956995 9.47249e-06
2 104.52 0.000828394
---------------- Step 700000 ----- CPU = 6661.2813 (sec) ----------------
TotEng = -3239.5356 KinEng = 626.8581 Temp = 290.4667
PotEng = -3866.3937 E_bond = 1.1211 E_angle = 0.6127
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5220
E_coul = 27186.6377 E_long = -31751.2871 Press = -468.1616
Volume = 11153.5790
SHAKE stats (type/ave/delta) on step 705000
2 0.957013 1.80953e-05
2 104.52 0.00130776
---------------- Step 705000 ----- CPU = 6708.6908 (sec) ----------------
TotEng = -3336.0279 KinEng = 620.8482 Temp = 287.6819
PotEng = -3956.8762 E_bond = 0.6686 E_angle = 0.5777
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5928
E_coul = 27037.7003 E_long = -31749.4156 Press = 84.8595
Volume = 10958.7113
SHAKE stats (type/ave/delta) on step 710000
2 0.956967 6.01507e-06
2 104.52 0.000533466
---------------- Step 710000 ----- CPU = 6755.7059 (sec) ----------------
TotEng = -3203.9342 KinEng = 699.5515 Temp = 324.1506
PotEng = -3903.4857 E_bond = 1.1967 E_angle = 2.1301
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 660.5184
E_coul = 27182.9993 E_long = -31750.3302 Press = -783.2804
Volume = 10993.9650
SHAKE stats (type/ave/delta) on step 715000
2 0.956955 9.78753e-06
2 104.52 0.000560437
---------------- Step 715000 ----- CPU = 6803.5467 (sec) ----------------
TotEng = -3309.1298 KinEng = 629.3026 Temp = 291.5994
PotEng = -3938.4324 E_bond = 1.0236 E_angle = 1.7291
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1114
E_coul = 27052.2456 E_long = -31751.5421 Press = 823.8978
Volume = 10802.3231
SHAKE stats (type/ave/delta) on step 720000
2 0.956972 6.23556e-06
2 104.52 0.000407231
---------------- Step 720000 ----- CPU = 6851.9663 (sec) ----------------
TotEng = -3304.1832 KinEng = 638.6930 Temp = 295.9507
PotEng = -3942.8762 E_bond = 0.2543 E_angle = 1.7194
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.6239
E_coul = 27041.6600 E_long = -31747.1338 Press = 343.9019
Volume = 11015.9313
SHAKE stats (type/ave/delta) on step 725000
2 0.957004 7.96251e-06
2 104.52 0.000595524
---------------- Step 725000 ----- CPU = 6899.1903 (sec) ----------------
TotEng = -3249.2295 KinEng = 661.3650 Temp = 306.4562
PotEng = -3910.5945 E_bond = 0.6570 E_angle = 0.5494
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.4656
E_coul = 27118.4817 E_long = -31752.7483 Press = -276.9209
Volume = 11197.0617
SHAKE stats (type/ave/delta) on step 730000
2 0.956982 4.54289e-06
2 104.52 0.00046674
---------------- Step 730000 ----- CPU = 6946.5425 (sec) ----------------
TotEng = -3335.2436 KinEng = 636.4961 Temp = 294.9327
PotEng = -3971.7397 E_bond = 0.2572 E_angle = 0.6155
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5881
E_coul = 27004.2697 E_long = -31749.4701 Press = 1141.3588
Volume = 10724.2250
SHAKE stats (type/ave/delta) on step 735000
2 0.956971 8.33711e-06
2 104.52 0.000749582
---------------- Step 735000 ----- CPU = 6993.2661 (sec) ----------------
TotEng = -3348.5696 KinEng = 619.5811 Temp = 287.0948
PotEng = -3968.1507 E_bond = 0.1054 E_angle = 0.4010
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.4465
E_coul = 27014.5769 E_long = -31749.6805 Press = 135.0270
Volume = 11133.2019
SHAKE stats (type/ave/delta) on step 740000
2 0.956949 1.21608e-05
2 104.52 0.00111466
---------------- Step 740000 ----- CPU = 7041.2368 (sec) ----------------
TotEng = -3301.7043 KinEng = 641.3456 Temp = 297.1798
PotEng = -3943.0499 E_bond = 0.5974 E_angle = 0.8212
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3114
E_coul = 27095.0211 E_long = -31748.8010 Press = -677.0484
Volume = 11213.7801
SHAKE stats (type/ave/delta) on step 745000
2 0.957021 7.47766e-06
2 104.52 0.00063664
---------------- Step 745000 ----- CPU = 7089.8756 (sec) ----------------
TotEng = -3264.5194 KinEng = 658.8428 Temp = 305.2875
PotEng = -3923.3623 E_bond = 1.4170 E_angle = 3.0994
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9158
E_coul = 27074.1056 E_long = -31747.9000 Press = 447.8739
Volume = 10803.7247
SHAKE stats (type/ave/delta) on step 750000
2 0.956986 1.06217e-05
2 104.52 0.000860677
---------------- Step 750000 ----- CPU = 7137.8218 (sec) ----------------
TotEng = -3314.5405 KinEng = 631.6158 Temp = 292.6713
PotEng = -3946.1564 E_bond = 1.0702 E_angle = 2.7879
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.3254
E_coul = 27099.2430 E_long = -31750.5828 Press = -844.7934
Volume = 11172.5913
SHAKE stats (type/ave/delta) on step 755000
2 0.956968 1.22411e-05
2 104.52 0.00123958
---------------- Step 755000 ----- CPU = 7182.9775 (sec) ----------------
TotEng = -3215.8844 KinEng = 654.9866 Temp = 303.5006
PotEng = -3870.8709 E_bond = 1.6124 E_angle = 2.3381
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0602
E_coul = 27170.6729 E_long = -31748.5544 Press = -35.2676
Volume = 10957.7833
SHAKE stats (type/ave/delta) on step 760000
2 0.957024 7.59313e-06
2 104.52 0.000505942
---------------- Step 760000 ----- CPU = 7228.4954 (sec) ----------------
TotEng = -3304.0986 KinEng = 618.1804 Temp = 286.4457
PotEng = -3922.2790 E_bond = 1.6288 E_angle = 1.6763
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5013
E_coul = 27084.6341 E_long = -31747.7194 Press = -59.5795
Volume = 10958.6297
SHAKE stats (type/ave/delta) on step 765000
2 0.95704 1.25127e-05
2 104.52 0.00107005
---------------- Step 765000 ----- CPU = 7273.9114 (sec) ----------------
TotEng = -3317.0756 KinEng = 619.5455 Temp = 287.0783
PotEng = -3936.6211 E_bond = 1.2449 E_angle = 1.5052
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5805
E_coul = 27115.5999 E_long = -31746.5516 Press = -1051.7079
Volume = 11110.1048
SHAKE stats (type/ave/delta) on step 770000
2 0.957009 4.9976e-06
2 104.52 0.000386271
---------------- Step 770000 ----- CPU = 7319.5891 (sec) ----------------
TotEng = -3319.6891 KinEng = 654.1314 Temp = 303.1043
PotEng = -3973.8205 E_bond = 0.5051 E_angle = 1.9650
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.5178
E_coul = 27042.2133 E_long = -31748.0218 Press = -259.0872
Volume = 10926.2435
SHAKE stats (type/ave/delta) on step 775000
2 0.956967 6.96725e-06
2 104.52 0.000806431
---------------- Step 775000 ----- CPU = 7364.6157 (sec) ----------------
TotEng = -3293.1712 KinEng = 665.6188 Temp = 308.4272
PotEng = -3958.7899 E_bond = 1.4878 E_angle = 0.8521
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9031
E_coul = 27031.3626 E_long = -31749.3956 Press = 332.8294
Volume = 11070.0613
SHAKE stats (type/ave/delta) on step 780000
2 0.956988 1.29874e-05
2 104.52 0.00100738
---------------- Step 780000 ----- CPU = 7412.7979 (sec) ----------------
TotEng = -3324.9398 KinEng = 616.0863 Temp = 285.4754
PotEng = -3941.0261 E_bond = 0.9600 E_angle = 1.0787
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3995
E_coul = 27035.7805 E_long = -31751.2449 Press = 454.0434
Volume = 11005.2030
SHAKE stats (type/ave/delta) on step 785000
2 0.957042 5.47055e-06
2 104.52 0.000486694
---------------- Step 785000 ----- CPU = 7460.8998 (sec) ----------------
TotEng = -3322.2757 KinEng = 659.8501 Temp = 305.7542
PotEng = -3982.1258 E_bond = 0.7504 E_angle = 0.5964
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 836.0845
E_coul = 26928.2681 E_long = -31747.8252 Press = 2103.4904
Volume = 10701.4816
SHAKE stats (type/ave/delta) on step 790000
2 0.956994 5.79006e-06
2 104.52 0.00042675
---------------- Step 790000 ----- CPU = 7509.6379 (sec) ----------------
TotEng = -3271.3012 KinEng = 641.0047 Temp = 297.0218
PotEng = -3912.3059 E_bond = 0.8441 E_angle = 0.3909
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4676
E_coul = 27090.2440 E_long = -31749.2525 Press = 162.9346
Volume = 11128.7761
SHAKE stats (type/ave/delta) on step 795000
2 0.956926 4.57708e-06
2 104.52 0.000379294
---------------- Step 795000 ----- CPU = 7557.3948 (sec) ----------------
TotEng = -3392.2602 KinEng = 610.4987 Temp = 282.8863
PotEng = -4002.7589 E_bond = 0.8736 E_angle = 1.0401
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.8760
E_coul = 26981.1659 E_long = -31750.7146 Press = -225.8554
Volume = 10995.4699
SHAKE stats (type/ave/delta) on step 800000
2 0.957005 1.1171e-05
2 104.52 0.000857159
---------------- Step 800000 ----- CPU = 7606.1906 (sec) ----------------
TotEng = -3317.0813 KinEng = 630.2326 Temp = 292.0304
PotEng = -3947.3139 E_bond = 1.9651 E_angle = 1.6042
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.8139
E_coul = 27080.9725 E_long = -31748.6695 Press = -545.7723
Volume = 10947.6581
SHAKE stats (type/ave/delta) on step 805000
2 0.956974 6.42454e-06
2 104.52 0.000443676
---------------- Step 805000 ----- CPU = 7653.7796 (sec) ----------------
TotEng = -3356.8272 KinEng = 615.2014 Temp = 285.0654
PotEng = -3972.0287 E_bond = 1.8350 E_angle = 1.8154
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9761
E_coul = 27008.0621 E_long = -31748.7172 Press = 231.6188
Volume = 10892.0773
SHAKE stats (type/ave/delta) on step 810000
2 0.956982 4.99828e-06
2 104.52 0.000475982
---------------- Step 810000 ----- CPU = 7701.9195 (sec) ----------------
TotEng = -3275.1514 KinEng = 628.6004 Temp = 291.2740
PotEng = -3903.7518 E_bond = 1.7863 E_angle = 3.2397
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9635
E_coul = 27101.0239 E_long = -31748.7653 Press = 253.9156
Volume = 11066.3777
SHAKE stats (type/ave/delta) on step 815000
2 0.956978 9.94591e-06
2 104.52 0.000736322
---------------- Step 815000 ----- CPU = 7749.9145 (sec) ----------------
TotEng = -3225.6269 KinEng = 678.4068 Temp = 314.3528
PotEng = -3904.0337 E_bond = 0.8450 E_angle = 3.2921
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.2149
E_coul = 27158.3964 E_long = -31749.7821 Press = -1206.7049
Volume = 11272.2381
SHAKE stats (type/ave/delta) on step 820000
2 0.956994 8.85427e-06
2 104.52 0.000600927
---------------- Step 820000 ----- CPU = 7797.8115 (sec) ----------------
TotEng = -3325.7576 KinEng = 649.7833 Temp = 301.0896
PotEng = -3975.5409 E_bond = 2.8013 E_angle = 1.6048
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.7298
E_coul = 26958.8263 E_long = -31749.5033 Press = 1358.4764
Volume = 10817.7623
SHAKE stats (type/ave/delta) on step 825000
2 0.956996 1.06735e-05
2 104.52 0.00105854
---------------- Step 825000 ----- CPU = 7846.1700 (sec) ----------------
TotEng = -3330.0029 KinEng = 644.2169 Temp = 298.5103
PotEng = -3974.2199 E_bond = 2.5489 E_angle = 1.3481
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1782
E_coul = 27027.6880 E_long = -31748.9830 Press = -195.3031
Volume = 11060.1174
SHAKE stats (type/ave/delta) on step 830000
2 0.95709 1.01842e-05
2 104.52 0.00133591
---------------- Step 830000 ----- CPU = 7894.8432 (sec) ----------------
TotEng = -3275.9698 KinEng = 667.0024 Temp = 309.0683
PotEng = -3942.9721 E_bond = 2.7150 E_angle = 3.0213
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8114
E_coul = 27040.5847 E_long = -31752.1045 Press = 793.8005
Volume = 10870.3224
SHAKE stats (type/ave/delta) on step 835000
2 0.957002 5.89592e-06
2 104.52 0.00043172
---------------- Step 835000 ----- CPU = 7943.2207 (sec) ----------------
TotEng = -3292.3968 KinEng = 632.6475 Temp = 293.1493
PotEng = -3925.0442 E_bond = 1.0038 E_angle = 2.0715
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2131
E_coul = 27080.6206 E_long = -31747.9532 Press = 438.7549
Volume = 10802.4147
SHAKE stats (type/ave/delta) on step 840000
2 0.95707 7.07116e-06
2 104.52 0.00051756
---------------- Step 840000 ----- CPU = 7991.2113 (sec) ----------------
TotEng = -3338.6207 KinEng = 649.0296 Temp = 300.7403
PotEng = -3987.6503 E_bond = 0.8709 E_angle = 1.9753
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1378
E_coul = 27000.4647 E_long = -31750.0990 Press = 469.8851
Volume = 10869.1357
SHAKE stats (type/ave/delta) on step 845000
2 0.956966 6.54658e-06
2 104.52 0.000857792
---------------- Step 845000 ----- CPU = 8039.7410 (sec) ----------------
TotEng = -3292.6314 KinEng = 664.4836 Temp = 307.9012
PotEng = -3957.1150 E_bond = 2.4086 E_angle = 1.3772
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5611
E_coul = 27036.6919 E_long = -31748.1539 Press = -20.2013
Volume = 11016.8594
SHAKE stats (type/ave/delta) on step 850000
2 0.956968 1.25966e-05
2 104.52 0.00112175
---------------- Step 850000 ----- CPU = 8088.6078 (sec) ----------------
TotEng = -3357.4936 KinEng = 631.4438 Temp = 292.5916
PotEng = -3988.9375 E_bond = 0.1170 E_angle = 0.3475
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.8836
E_coul = 26974.5028 E_long = -31751.7884 Press = 535.6827
Volume = 10882.5985
SHAKE stats (type/ave/delta) on step 855000
2 0.95703 7.33474e-06
2 104.52 0.000724181
---------------- Step 855000 ----- CPU = 8136.4569 (sec) ----------------
TotEng = -3265.0943 KinEng = 640.7768 Temp = 296.9162
PotEng = -3905.8711 E_bond = 0.8002 E_angle = 1.2900
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.2094
E_coul = 27171.5601 E_long = -31750.7308 Press = -842.2962
Volume = 10882.7476
SHAKE stats (type/ave/delta) on step 860000
2 0.956961 5.36148e-06
2 104.52 0.000583472
---------------- Step 860000 ----- CPU = 8184.4503 (sec) ----------------
TotEng = -3264.7582 KinEng = 666.6241 Temp = 308.8931
PotEng = -3931.3823 E_bond = 1.5883 E_angle = 2.9065
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.2039
E_coul = 27051.9017 E_long = -31749.9827 Press = 859.6823
Volume = 10820.9442
SHAKE stats (type/ave/delta) on step 865000
2 0.956956 5.01127e-06
2 104.52 0.000391411
---------------- Step 865000 ----- CPU = 8231.8512 (sec) ----------------
TotEng = -3344.5553 KinEng = 617.9666 Temp = 286.3467
PotEng = -3962.5218 E_bond = 0.8532 E_angle = 1.4982
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0608
E_coul = 27033.2940 E_long = -31748.2280 Press = -25.3232
Volume = 11145.3123
SHAKE stats (type/ave/delta) on step 870000
2 0.95703 4.62546e-06
2 104.52 0.00045099
---------------- Step 870000 ----- CPU = 8279.5947 (sec) ----------------
TotEng = -3338.5874 KinEng = 629.0675 Temp = 291.4905
PotEng = -3967.6548 E_bond = 1.4311 E_angle = 2.3215
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.5399
E_coul = 27102.7609 E_long = -31748.7082 Press = -948.9243
Volume = 10711.8301
SHAKE stats (type/ave/delta) on step 875000
2 0.956995 1.04645e-05
2 104.52 0.00100717
---------------- Step 875000 ----- CPU = 8328.0617 (sec) ----------------
TotEng = -3299.4349 KinEng = 626.1161 Temp = 290.1229
PotEng = -3925.5511 E_bond = 1.0107 E_angle = 0.5406
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.7802
E_coul = 27126.1372 E_long = -31751.0197 Press = -868.4797
Volume = 10973.8065
SHAKE stats (type/ave/delta) on step 880000
2 0.95699 7.36131e-06
2 104.52 0.000806109
---------------- Step 880000 ----- CPU = 8374.0065 (sec) ----------------
TotEng = -3325.1700 KinEng = 613.5633 Temp = 284.3063
PotEng = -3938.7333 E_bond = 0.7864 E_angle = 0.3899
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.2234
E_coul = 27126.1696 E_long = -31749.3026 Press = -1453.2213
Volume = 11180.3407
SHAKE stats (type/ave/delta) on step 885000
2 0.956967 5.54073e-06
2 104.52 0.000446312
---------------- Step 885000 ----- CPU = 8420.1575 (sec) ----------------
TotEng = -3292.8194 KinEng = 637.1613 Temp = 295.2409
PotEng = -3929.9807 E_bond = 1.6056 E_angle = 0.6018
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7654
E_coul = 27133.1803 E_long = -31749.1339 Press = -670.7644
Volume = 10719.3962
SHAKE stats (type/ave/delta) on step 890000
2 0.957031 1.08877e-05
2 104.52 0.000802821
---------------- Step 890000 ----- CPU = 8465.3203 (sec) ----------------
TotEng = -3294.5653 KinEng = 654.8309 Temp = 303.4285
PotEng = -3949.3962 E_bond = 0.1046 E_angle = 1.0099
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6374
E_coul = 27022.4730 E_long = -31750.6211 Press = 897.2952
Volume = 10857.4022
SHAKE stats (type/ave/delta) on step 895000
2 0.956972 5.83689e-06
2 104.52 0.000455875
---------------- Step 895000 ----- CPU = 8511.1197 (sec) ----------------
TotEng = -3219.3278 KinEng = 682.7989 Temp = 316.3879
PotEng = -3902.1266 E_bond = 0.0782 E_angle = 1.3142
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.8396
E_coul = 27149.6805 E_long = -31749.0392 Press = -231.3524
Volume = 10936.9730
SHAKE stats (type/ave/delta) on step 900000
2 0.957057 6.95178e-06
2 104.52 0.000467141
---------------- Step 900000 ----- CPU = 8556.6857 (sec) ----------------
TotEng = -3348.7606 KinEng = 650.6847 Temp = 301.5072
PotEng = -3999.4454 E_bond = 0.8257 E_angle = 0.8161
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3405
E_coul = 26989.7437 E_long = -31752.1714 Press = 85.1307
Volume = 10855.6889
SHAKE stats (type/ave/delta) on step 905000
2 0.956989 5.89327e-06
2 104.52 0.000593295
---------------- Step 905000 ----- CPU = 8605.5177 (sec) ----------------
TotEng = -3310.6806 KinEng = 679.2918 Temp = 314.7629
PotEng = -3989.9723 E_bond = 0.6734 E_angle = 0.6144
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.2121
E_coul = 27007.0512 E_long = -31750.5234 Press = -150.5613
Volume = 10939.8222
SHAKE stats (type/ave/delta) on step 910000
2 0.956956 1.40157e-05
2 104.52 0.0011803
---------------- Step 910000 ----- CPU = 8653.9921 (sec) ----------------
TotEng = -3350.8048 KinEng = 611.2382 Temp = 283.2290
PotEng = -3962.0430 E_bond = 0.7383 E_angle = 1.7722
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.1028
E_coul = 27071.0844 E_long = -31749.7407 Press = -790.8559
Volume = 11178.2647
SHAKE stats (type/ave/delta) on step 915000
2 0.957061 5.16174e-06
2 104.52 0.000428455
---------------- Step 915000 ----- CPU = 8702.4820 (sec) ----------------
TotEng = -3256.6797 KinEng = 645.0202 Temp = 298.8825
PotEng = -3901.6999 E_bond = 0.3654 E_angle = 1.4657
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4851
E_coul = 27115.1323 E_long = -31747.1484 Press = -384.1868
Volume = 11273.9067
SHAKE stats (type/ave/delta) on step 920000
2 0.95693 5.63115e-06
2 104.52 0.000428761
---------------- Step 920000 ----- CPU = 8750.5320 (sec) ----------------
TotEng = -3368.3104 KinEng = 612.0485 Temp = 283.6044
PotEng = -3980.3590 E_bond = 0.2161 E_angle = 2.8173
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9033
E_coul = 26982.4493 E_long = -31749.7450 Press = 424.8949
Volume = 10935.4055
SHAKE stats (type/ave/delta) on step 925000
2 0.957013 4.68287e-06
2 104.52 0.000378121
---------------- Step 925000 ----- CPU = 8798.3269 (sec) ----------------
TotEng = -3346.5853 KinEng = 633.6014 Temp = 293.5913
PotEng = -3980.1867 E_bond = 1.7335 E_angle = 1.6357
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.1793
E_coul = 27003.6942 E_long = -31750.4295 Press = 71.0199
Volume = 11124.9530
SHAKE stats (type/ave/delta) on step 930000
2 0.957013 4.95115e-06
2 104.52 0.000413775
---------------- Step 930000 ----- CPU = 8845.7591 (sec) ----------------
TotEng = -3309.2995 KinEng = 663.8410 Temp = 307.6034
PotEng = -3973.1405 E_bond = 2.2065 E_angle = 2.2822
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5372
E_coul = 27054.8759 E_long = -31746.0423 Press = -616.1486
Volume = 11073.3808
SHAKE stats (type/ave/delta) on step 935000
2 0.957013 6.10098e-06
2 104.52 0.000499488
---------------- Step 935000 ----- CPU = 8892.5183 (sec) ----------------
TotEng = -3294.8398 KinEng = 669.2721 Temp = 310.1201
PotEng = -3964.1119 E_bond = 0.5344 E_angle = 1.5386
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8980
E_coul = 27063.2197 E_long = -31751.3025 Press = -489.4085
Volume = 10916.5667
SHAKE stats (type/ave/delta) on step 940000
2 0.957002 6.15593e-06
2 104.52 0.000669245
---------------- Step 940000 ----- CPU = 8940.1551 (sec) ----------------
TotEng = -3297.6425 KinEng = 635.0500 Temp = 294.2626
PotEng = -3932.6925 E_bond = 0.7298 E_angle = 1.3492
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3294
E_coul = 27094.6663 E_long = -31748.7672 Press = -718.7279
Volume = 11188.4709
SHAKE stats (type/ave/delta) on step 945000
2 0.957009 6.25747e-06
2 104.52 0.00059634
---------------- Step 945000 ----- CPU = 8987.7187 (sec) ----------------
TotEng = -3348.1151 KinEng = 659.9071 Temp = 305.7806
PotEng = -4008.0222 E_bond = 0.4689 E_angle = 1.4316
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.9577
E_coul = 26943.0428 E_long = -31753.9232 Press = 974.4571
Volume = 10774.6546
SHAKE stats (type/ave/delta) on step 950000
2 0.957002 4.19974e-06
2 104.52 0.000408529
---------------- Step 950000 ----- CPU = 9034.9730 (sec) ----------------
TotEng = -3363.2005 KinEng = 622.2083 Temp = 288.3122
PotEng = -3985.4088 E_bond = 0.2051 E_angle = 0.8525
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8124
E_coul = 27003.7151 E_long = -31746.9939 Press = 132.8915
Volume = 10798.0596
SHAKE stats (type/ave/delta) on step 955000
2 0.956989 7.68745e-06
2 104.52 0.0005761
---------------- Step 955000 ----- CPU = 9082.7996 (sec) ----------------
TotEng = -3304.6832 KinEng = 665.2799 Temp = 308.2702
PotEng = -3969.9631 E_bond = 0.5055 E_angle = 0.6547
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.6552
E_coul = 27068.2388 E_long = -31750.0173 Press = -588.4915
Volume = 10866.2659
SHAKE stats (type/ave/delta) on step 960000
2 0.957005 5.34761e-06
2 104.52 0.000457009
---------------- Step 960000 ----- CPU = 9130.6190 (sec) ----------------
TotEng = -3248.1475 KinEng = 650.8504 Temp = 301.5840
PotEng = -3898.9979 E_bond = 1.9342 E_angle = 1.1584
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.2072
E_coul = 27117.9488 E_long = -31749.2465 Press = -56.7747
Volume = 11168.0668
SHAKE stats (type/ave/delta) on step 965000
2 0.956998 1.24095e-05
2 104.52 0.00115795
---------------- Step 965000 ----- CPU = 9176.9385 (sec) ----------------
TotEng = -3263.4647 KinEng = 668.3152 Temp = 309.6767
PotEng = -3931.7799 E_bond = 1.7872 E_angle = 0.4104
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7528
E_coul = 27092.7876 E_long = -31750.5179 Press = -356.7003
Volume = 11181.8971
SHAKE stats (type/ave/delta) on step 970000
2 0.957037 8.72843e-06
2 104.52 0.000814396
---------------- Step 970000 ----- CPU = 9225.0733 (sec) ----------------
TotEng = -3251.8170 KinEng = 658.2536 Temp = 305.0144
PotEng = -3910.0705 E_bond = 1.7177 E_angle = 2.1309
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4275
E_coul = 27127.8031 E_long = -31750.1496 Press = -429.1648
Volume = 10998.5192
SHAKE stats (type/ave/delta) on step 975000
2 0.956964 5.42645e-06
2 104.52 0.000444557
---------------- Step 975000 ----- CPU = 9272.8933 (sec) ----------------
TotEng = -3270.3984 KinEng = 645.9935 Temp = 299.3335
PotEng = -3916.3919 E_bond = 0.6251 E_angle = 4.7389
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6960
E_coul = 27106.6003 E_long = -31751.0521 Press = -397.6724
Volume = 11132.3743
SHAKE stats (type/ave/delta) on step 980000
2 0.957043 9.25264e-06
2 104.52 0.00092678
---------------- Step 980000 ----- CPU = 9321.2197 (sec) ----------------
TotEng = -3299.5807 KinEng = 615.4823 Temp = 285.1955
PotEng = -3915.0629 E_bond = 1.4065 E_angle = 3.0404
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.7989
E_coul = 27129.4243 E_long = -31748.7331 Press = -605.9972
Volume = 10994.1398
SHAKE stats (type/ave/delta) on step 985000
2 0.957054 6.82566e-06
2 104.52 0.000496254
---------------- Step 985000 ----- CPU = 9370.0632 (sec) ----------------
TotEng = -3272.1350 KinEng = 647.9458 Temp = 300.2381
PotEng = -3920.0809 E_bond = 1.8908 E_angle = 2.5278
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1053
E_coul = 27102.9580 E_long = -31748.5628 Press = 195.7236
Volume = 10749.9042
SHAKE stats (type/ave/delta) on step 990000
2 0.957005 5.43095e-06
2 104.52 0.00045786
---------------- Step 990000 ----- CPU = 9418.2773 (sec) ----------------
TotEng = -3286.6202 KinEng = 661.6149 Temp = 306.5719
PotEng = -3948.2350 E_bond = 0.3384 E_angle = 3.5977
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5437
E_coul = 27042.2262 E_long = -31750.9410 Press = 675.8944
Volume = 10843.9203
SHAKE stats (type/ave/delta) on step 995000
2 0.956962 7.91948e-06
2 104.52 0.000791734
---------------- Step 995000 ----- CPU = 9465.3971 (sec) ----------------
TotEng = -3292.8341 KinEng = 666.7847 Temp = 308.9675
PotEng = -3959.6188 E_bond = 2.0177 E_angle = 4.0658
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.6333
E_coul = 27044.5252 E_long = -31749.8609 Press = 97.2471
Volume = 10912.2390
SHAKE stats (type/ave/delta) on step 1000000
2 0.956985 9.81406e-06
2 104.52 0.000631336
---------------- Step 1000000 ----- CPU = 9512.3919 (sec) ----------------
TotEng = -3281.4889 KinEng = 635.1543 Temp = 294.3109
PotEng = -3916.6432 E_bond = 1.4802 E_angle = 2.7295
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8836
E_coul = 27068.5673 E_long = -31748.3038 Press = 373.0197
Volume = 10998.4812
SHAKE stats (type/ave/delta) on step 1005000
2 0.957017 5.66063e-06
2 104.52 0.000458834
---------------- Step 1005000 ----- CPU = 9557.0390 (sec) ----------------
TotEng = -3222.6368 KinEng = 674.4030 Temp = 312.4976
PotEng = -3897.0398 E_bond = 1.2438 E_angle = 2.2356
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5940
E_coul = 27065.1205 E_long = -31748.2337 Press = 1204.1185
Volume = 11053.9455
SHAKE stats (type/ave/delta) on step 1010000
2 0.957014 9.41982e-06
2 104.52 0.000916705
---------------- Step 1010000 ----- CPU = 9600.8990 (sec) ----------------
TotEng = -3289.5142 KinEng = 638.2337 Temp = 295.7378
PotEng = -3927.7480 E_bond = 2.5496 E_angle = 2.0463
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0608
E_coul = 27051.1909 E_long = -31748.5956 Press = 431.1270
Volume = 11300.1137
SHAKE stats (type/ave/delta) on step 1015000
2 0.957021 5.6568e-06
2 104.52 0.000387295
---------------- Step 1015000 ----- CPU = 9645.3784 (sec) ----------------
TotEng = -3362.5154 KinEng = 630.1549 Temp = 291.9944
PotEng = -3992.6703 E_bond = 1.4590 E_angle = 0.9185
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1526
E_coul = 27002.8908 E_long = -31751.0911 Press = -107.2174
Volume = 10900.1091
SHAKE stats (type/ave/delta) on step 1020000
2 0.957013 7.04779e-06
2 104.52 0.000691327
---------------- Step 1020000 ----- CPU = 9690.1780 (sec) ----------------
TotEng = -3308.4353 KinEng = 604.4302 Temp = 280.0743
PotEng = -3912.8655 E_bond = 2.2890 E_angle = 1.6887
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.7502
E_coul = 27042.3653 E_long = -31750.9587 Press = 1071.1848
Volume = 10930.1877
SHAKE stats (type/ave/delta) on step 1025000
2 0.957002 9.31566e-06
2 104.52 0.000719907
---------------- Step 1025000 ----- CPU = 9735.7629 (sec) ----------------
TotEng = -3232.9316 KinEng = 661.2156 Temp = 306.3869
PotEng = -3894.1471 E_bond = 2.5702 E_angle = 1.6417
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.1136
E_coul = 27137.0272 E_long = -31748.4999 Press = -390.1340
Volume = 11119.0659
SHAKE stats (type/ave/delta) on step 1030000
2 0.95708 4.71259e-06
2 104.52 0.000400966
---------------- Step 1030000 ----- CPU = 9783.9104 (sec) ----------------
TotEng = -3343.4512 KinEng = 639.8932 Temp = 296.5068
PotEng = -3983.3444 E_bond = 2.5652 E_angle = 1.9465
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.0274
E_coul = 26996.0919 E_long = -31750.9754 Press = 1047.7738
Volume = 10524.8685
SHAKE stats (type/ave/delta) on step 1035000
2 0.957001 1.46118e-05
2 104.52 0.00111134
---------------- Step 1035000 ----- CPU = 9831.5744 (sec) ----------------
TotEng = -3340.3467 KinEng = 643.4073 Temp = 298.1351
PotEng = -3983.7541 E_bond = 3.0918 E_angle = 2.2720
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3302
E_coul = 27012.8528 E_long = -31752.3008 Press = -317.2906
Volume = 10870.0170
SHAKE stats (type/ave/delta) on step 1040000
2 0.956957 9.10918e-06
2 104.52 0.000683773
---------------- Step 1040000 ----- CPU = 9879.2071 (sec) ----------------
TotEng = -3304.6856 KinEng = 638.0686 Temp = 295.6613
PotEng = -3942.7542 E_bond = 0.6376 E_angle = 3.2783
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.6857
E_coul = 27125.6686 E_long = -31750.0244 Press = -320.2800
Volume = 10599.8963
SHAKE stats (type/ave/delta) on step 1045000
2 0.956951 6.59958e-06
2 104.52 0.000569325
---------------- Step 1045000 ----- CPU = 9926.7664 (sec) ----------------
TotEng = -3315.1174 KinEng = 656.8809 Temp = 304.3784
PotEng = -3971.9984 E_bond = 0.2414 E_angle = 2.2559
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.9475
E_coul = 27025.1466 E_long = -31749.5898 Press = 126.4172
Volume = 10905.9566
SHAKE stats (type/ave/delta) on step 1050000
2 0.95697 6.59251e-06
2 104.52 0.000466173
---------------- Step 1050000 ----- CPU = 9975.4268 (sec) ----------------
TotEng = -3317.3979 KinEng = 668.1783 Temp = 309.6132
PotEng = -3985.5762 E_bond = 3.2033 E_angle = 1.7140
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2951
E_coul = 26986.4267 E_long = -31751.2152 Press = 24.1795
Volume = 11082.4856
SHAKE stats (type/ave/delta) on step 1055000
2 0.957018 4.50086e-06
2 104.52 0.000481657
---------------- Step 1055000 ----- CPU = 10023.6006 (sec) ----------------
TotEng = -3360.6781 KinEng = 653.1659 Temp = 302.6570
PotEng = -4013.8440 E_bond = 2.0684 E_angle = 1.1789
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.5763
E_coul = 26935.3396 E_long = -31749.0072 Press = 674.4177
Volume = 11010.4384
SHAKE stats (type/ave/delta) on step 1060000
2 0.957024 3.90349e-06
2 104.52 0.00047651
---------------- Step 1060000 ----- CPU = 10071.0185 (sec) ----------------
TotEng = -3239.2763 KinEng = 657.4748 Temp = 304.6535
PotEng = -3896.7511 E_bond = 1.2695 E_angle = 2.9371
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.9548
E_coul = 27065.5398 E_long = -31747.4522 Press = 1182.3733
Volume = 10980.5536
SHAKE stats (type/ave/delta) on step 1065000
2 0.957002 5.06764e-06
2 104.52 0.000420503
---------------- Step 1065000 ----- CPU = 10118.1614 (sec) ----------------
TotEng = -3313.4188 KinEng = 645.6643 Temp = 299.1809
PotEng = -3959.0830 E_bond = 1.5229 E_angle = 1.8157
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.3998
E_coul = 27011.1577 E_long = -31751.9791 Press = 1419.6716
Volume = 10464.5634
SHAKE stats (type/ave/delta) on step 1070000
2 0.957043 6.17219e-06
2 104.52 0.000417867
---------------- Step 1070000 ----- CPU = 10165.3874 (sec) ----------------
TotEng = -3307.9672 KinEng = 638.9589 Temp = 296.0738
PotEng = -3946.9261 E_bond = 1.7153 E_angle = 1.8768
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7553
E_coul = 27071.2247 E_long = -31749.4982 Press = -372.5821
Volume = 10863.0622
SHAKE stats (type/ave/delta) on step 1075000
2 0.95699 5.33376e-06
2 104.52 0.000448231
---------------- Step 1075000 ----- CPU = 10212.2542 (sec) ----------------
TotEng = -3281.7537 KinEng = 666.2012 Temp = 308.6971
PotEng = -3947.9549 E_bond = 1.0443 E_angle = 4.1752
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.1797
E_coul = 27034.0628 E_long = -31750.4169 Press = 440.3186
Volume = 11031.9551
SHAKE stats (type/ave/delta) on step 1080000
2 0.956985 5.84438e-06
2 104.52 0.000569602
---------------- Step 1080000 ----- CPU = 10259.7120 (sec) ----------------
TotEng = -3295.5875 KinEng = 614.6802 Temp = 284.8239
PotEng = -3910.2677 E_bond = 2.9385 E_angle = 1.5655
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0854
E_coul = 27101.7858 E_long = -31752.6429 Press = 20.6984
Volume = 11152.0191
SHAKE stats (type/ave/delta) on step 1085000
2 0.956958 9.79403e-06
2 104.52 0.000828536
---------------- Step 1085000 ----- CPU = 10306.8689 (sec) ----------------
TotEng = -3292.0608 KinEng = 643.0736 Temp = 297.9805
PotEng = -3935.1345 E_bond = 1.6473 E_angle = 3.9112
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.6807
E_coul = 27079.3598 E_long = -31748.7335 Press = -33.4306
Volume = 10925.5641
SHAKE stats (type/ave/delta) on step 1090000
2 0.95696 7.71855e-06
2 104.52 0.000858289
---------------- Step 1090000 ----- CPU = 10355.0009 (sec) ----------------
TotEng = -3352.5583 KinEng = 607.5752 Temp = 281.5316
PotEng = -3960.1335 E_bond = 2.8048 E_angle = 2.1764
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.4601
E_coul = 26975.5407 E_long = -31749.1154 Press = 1097.0911
Volume = 10910.2537
SHAKE stats (type/ave/delta) on step 1095000
2 0.957059 5.3388e-06
2 104.52 0.000579364
---------------- Step 1095000 ----- CPU = 10402.6136 (sec) ----------------
TotEng = -3294.7188 KinEng = 624.1594 Temp = 289.2162
PotEng = -3918.8782 E_bond = 2.5104 E_angle = 4.1502
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6380
E_coul = 27111.0177 E_long = -31751.1945 Press = -367.4506
Volume = 10954.1746
SHAKE stats (type/ave/delta) on step 1100000
2 0.957048 1.21392e-05
2 104.52 0.000700723
---------------- Step 1100000 ----- CPU = 10450.6142 (sec) ----------------
TotEng = -3279.5925 KinEng = 640.1741 Temp = 296.6369
PotEng = -3919.7666 E_bond = 2.5435 E_angle = 1.6094
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.3727
E_coul = 27007.1792 E_long = -31751.4714 Press = 1213.9510
Volume = 11225.8759
SHAKE stats (type/ave/delta) on step 1105000
2 0.956967 1.12235e-05
2 104.52 0.000543358
---------------- Step 1105000 ----- CPU = 10498.8226 (sec) ----------------
TotEng = -3314.6157 KinEng = 639.9473 Temp = 296.5318
PotEng = -3954.5629 E_bond = 2.1248 E_angle = 4.0366
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.6647
E_coul = 27069.4830 E_long = -31750.8721 Press = -302.9945
Volume = 10890.4303
SHAKE stats (type/ave/delta) on step 1110000
2 0.956976 6.01352e-06
2 104.52 0.00044498
---------------- Step 1110000 ----- CPU = 10546.5692 (sec) ----------------
TotEng = -3287.0567 KinEng = 657.0958 Temp = 304.4779
PotEng = -3944.1525 E_bond = 0.5444 E_angle = 1.3978
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6102
E_coul = 27047.5993 E_long = -31748.3043 Press = -117.0841
Volume = 11184.7463
SHAKE stats (type/ave/delta) on step 1115000
2 0.956976 9.37838e-06
2 104.52 0.000705072
---------------- Step 1115000 ----- CPU = 10593.9314 (sec) ----------------
TotEng = -3236.4385 KinEng = 663.9145 Temp = 307.6375
PotEng = -3900.3530 E_bond = 1.5174 E_angle = 2.4506
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.3440
E_coul = 27080.9088 E_long = -31750.5738 Press = 688.6441
Volume = 10932.7850
SHAKE stats (type/ave/delta) on step 1120000
2 0.95703 5.71359e-06
2 104.52 0.000419667
---------------- Step 1120000 ----- CPU = 10642.3369 (sec) ----------------
TotEng = -3313.9234 KinEng = 635.4880 Temp = 294.4655
PotEng = -3949.4114 E_bond = 1.8207 E_angle = 0.9214
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1807
E_coul = 27038.9418 E_long = -31749.2761 Press = 846.0295
Volume = 10716.7224
SHAKE stats (type/ave/delta) on step 1125000
2 0.957024 1.02084e-05
2 104.52 0.00100185
---------------- Step 1125000 ----- CPU = 10690.1429 (sec) ----------------
TotEng = -3318.5739 KinEng = 640.1556 Temp = 296.6283
PotEng = -3958.7294 E_bond = 1.2947 E_angle = 1.9642
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.5881
E_coul = 27098.4604 E_long = -31749.0368 Press = -941.5746
Volume = 10728.4828
SHAKE stats (type/ave/delta) on step 1130000
2 0.956984 6.44148e-06
2 104.52 0.000509185
---------------- Step 1130000 ----- CPU = 10735.2098 (sec) ----------------
TotEng = -3271.2143 KinEng = 675.5230 Temp = 313.0165
PotEng = -3946.7372 E_bond = 1.7221 E_angle = 1.7611
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7109
E_coul = 27037.5065 E_long = -31745.4378 Press = -171.9769
Volume = 11254.6824
SHAKE stats (type/ave/delta) on step 1135000
2 0.957011 4.88891e-06
2 104.52 0.000412991
---------------- Step 1135000 ----- CPU = 10780.9783 (sec) ----------------
TotEng = -3257.2398 KinEng = 677.0894 Temp = 313.7424
PotEng = -3934.3293 E_bond = 0.6643 E_angle = 0.8403
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9808
E_coul = 27060.0028 E_long = -31747.8175 Press = 791.6936
Volume = 10874.8224
SHAKE stats (type/ave/delta) on step 1140000
2 0.956928 4.46236e-06
2 104.52 0.000423663
---------------- Step 1140000 ----- CPU = 10828.0462 (sec) ----------------
TotEng = -3338.6391 KinEng = 636.7471 Temp = 295.0490
PotEng = -3975.3862 E_bond = 0.9807 E_angle = 0.2360
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9944
E_coul = 27036.5180 E_long = -31749.1154 Press = -334.7681
Volume = 10966.0342
SHAKE stats (type/ave/delta) on step 1145000
2 0.957016 5.59148e-06
2 104.52 0.000449932
---------------- Step 1145000 ----- CPU = 10873.8045 (sec) ----------------
TotEng = -3303.6348 KinEng = 631.1783 Temp = 292.4686
PotEng = -3934.8131 E_bond = 1.5793 E_angle = 1.8429
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.4651
E_coul = 27086.1116 E_long = -31748.8119 Press = -511.7001
Volume = 11067.2808
SHAKE stats (type/ave/delta) on step 1150000
2 0.957045 4.99138e-06
2 104.52 0.000431356
---------------- Step 1150000 ----- CPU = 10919.5112 (sec) ----------------
TotEng = -3261.8119 KinEng = 665.2458 Temp = 308.2544
PotEng = -3927.0577 E_bond = 1.7358 E_angle = 0.5469
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5958
E_coul = 27124.6552 E_long = -31750.5914 Press = -783.4571
Volume = 11125.2622
SHAKE stats (type/ave/delta) on step 1155000
2 0.957005 7.63902e-06
2 104.52 0.000536439
---------------- Step 1155000 ----- CPU = 10966.9614 (sec) ----------------
TotEng = -3334.6421 KinEng = 650.1904 Temp = 301.2782
PotEng = -3984.8324 E_bond = 0.7491 E_angle = 1.2616
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3031
E_coul = 27032.0793 E_long = -31749.2256 Press = -356.2515
Volume = 10748.2160
SHAKE stats (type/ave/delta) on step 1160000
2 0.95699 8.72419e-06
2 104.52 0.000649018
---------------- Step 1160000 ----- CPU = 11014.6466 (sec) ----------------
TotEng = -3261.3324 KinEng = 664.6779 Temp = 307.9912
PotEng = -3926.0103 E_bond = 1.3978 E_angle = 2.0693
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1734
E_coul = 27063.5850 E_long = -31751.2358 Press = 322.7329
Volume = 10977.3243
SHAKE stats (type/ave/delta) on step 1165000
2 0.957011 5.21243e-06
2 104.52 0.000454136
---------------- Step 1165000 ----- CPU = 11062.9043 (sec) ----------------
TotEng = -3353.4947 KinEng = 621.8527 Temp = 288.1474
PotEng = -3975.3474 E_bond = 1.3498 E_angle = 0.9705
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9872
E_coul = 27020.2453 E_long = -31752.9002 Press = -90.5482
Volume = 10962.0876
SHAKE stats (type/ave/delta) on step 1170000
2 0.956951 5.57238e-06
2 104.52 0.000463478
---------------- Step 1170000 ----- CPU = 11111.1891 (sec) ----------------
TotEng = -3261.1784 KinEng = 664.9614 Temp = 308.1226
PotEng = -3926.1397 E_bond = 1.4976 E_angle = 4.1751
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.8051
E_coul = 27022.4716 E_long = -31748.0891 Press = 947.7558
Volume = 11078.6005
SHAKE stats (type/ave/delta) on step 1175000
2 0.956971 4.63668e-06
2 104.52 0.000409176
---------------- Step 1175000 ----- CPU = 11159.5580 (sec) ----------------
TotEng = -3291.1494 KinEng = 632.4303 Temp = 293.0487
PotEng = -3923.5797 E_bond = 0.3212 E_angle = 2.4686
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.2063
E_coul = 27087.9220 E_long = -31751.4978 Press = 148.4481
Volume = 10920.0387
SHAKE stats (type/ave/delta) on step 1180000
2 0.957032 7.59366e-06
2 104.52 0.000917025
---------------- Step 1180000 ----- CPU = 11207.3645 (sec) ----------------
TotEng = -3372.1013 KinEng = 651.3440 Temp = 301.8127
PotEng = -4023.4453 E_bond = 1.4052 E_angle = 2.1160
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8601
E_coul = 26959.1009 E_long = -31751.9275 Press = 59.2900
Volume = 11066.6126
SHAKE stats (type/ave/delta) on step 1185000
2 0.956961 1.36851e-05
2 104.52 0.0013335
---------------- Step 1185000 ----- CPU = 11255.6692 (sec) ----------------
TotEng = -3317.1973 KinEng = 637.4704 Temp = 295.3841
PotEng = -3954.6677 E_bond = 0.3496 E_angle = 0.7534
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.1258
E_coul = 27054.0114 E_long = -31746.9079 Press = -116.1790
Volume = 11028.7381
SHAKE stats (type/ave/delta) on step 1190000
2 0.95701 5.1605e-06
2 104.52 0.000415532
---------------- Step 1190000 ----- CPU = 11304.4784 (sec) ----------------
TotEng = -3295.3259 KinEng = 660.4940 Temp = 306.0525
PotEng = -3955.8198 E_bond = 1.3223 E_angle = 2.5837
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4612
E_coul = 27086.9622 E_long = -31750.1493 Press = -993.6671
Volume = 10970.0784
SHAKE stats (type/ave/delta) on step 1195000
2 0.956959 8.29341e-06
2 104.52 0.000566916
---------------- Step 1195000 ----- CPU = 11352.4284 (sec) ----------------
TotEng = -3335.9876 KinEng = 626.6940 Temp = 290.3907
PotEng = -3962.6816 E_bond = 1.1360 E_angle = 2.1837
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5904
E_coul = 27039.7876 E_long = -31750.3793 Press = 272.1800
Volume = 10688.7919
SHAKE stats (type/ave/delta) on step 1200000
2 0.956984 6.50927e-06
2 104.52 0.000465515
---------------- Step 1200000 ----- CPU = 11400.7489 (sec) ----------------
TotEng = -3317.0459 KinEng = 655.0371 Temp = 303.5240
PotEng = -3972.0830 E_bond = 1.5728 E_angle = 2.2441
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.9021
E_coul = 26997.6612 E_long = -31751.4632 Press = 521.6406
Volume = 11018.2020
SHAKE stats (type/ave/delta) on step 1205000
2 0.957085 7.16349e-06
2 104.52 0.000885415
---------------- Step 1205000 ----- CPU = 11448.2825 (sec) ----------------
TotEng = -3304.8201 KinEng = 656.1966 Temp = 304.0613
PotEng = -3961.0167 E_bond = 1.5691 E_angle = 0.5964
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9499
E_coul = 27056.6531 E_long = -31748.7852 Press = -820.6333
Volume = 11162.0074
SHAKE stats (type/ave/delta) on step 1210000
2 0.956996 6.78825e-06
2 104.52 0.000702966
---------------- Step 1210000 ----- CPU = 11496.7899 (sec) ----------------
TotEng = -3282.7276 KinEng = 656.6493 Temp = 304.2710
PotEng = -3939.3769 E_bond = 1.2561 E_angle = 4.1062
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2120
E_coul = 27071.3814 E_long = -31750.3326 Press = 104.6074
Volume = 10903.9445
SHAKE stats (type/ave/delta) on step 1215000
2 0.957061 4.1807e-06
2 104.52 0.000387886
---------------- Step 1215000 ----- CPU = 11544.6384 (sec) ----------------
TotEng = -3357.7243 KinEng = 633.2560 Temp = 293.4313
PotEng = -3990.9803 E_bond = 0.4823 E_angle = 2.1463
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9451
E_coul = 26973.6088 E_long = -31751.1627 Press = 483.5038
Volume = 10933.1109
SHAKE stats (type/ave/delta) on step 1220000
2 0.957051 1.41242e-05
2 104.52 0.000920298
---------------- Step 1220000 ----- CPU = 11592.7180 (sec) ----------------
TotEng = -3255.4799 KinEng = 641.7280 Temp = 297.3570
PotEng = -3897.2079 E_bond = 1.3883 E_angle = 3.2882
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 659.1989
E_coul = 27189.0557 E_long = -31750.1390 Press = -1594.7185
Volume = 11301.9795
SHAKE stats (type/ave/delta) on step 1225000
2 0.956963 4.5409e-06
2 104.52 0.000395432
---------------- Step 1225000 ----- CPU = 11640.0421 (sec) ----------------
TotEng = -3365.0861 KinEng = 636.0923 Temp = 294.7456
PotEng = -4001.1784 E_bond = 1.2799 E_angle = 0.7388
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8615
E_coul = 26980.3114 E_long = -31750.3701 Press = -154.0587
Volume = 11181.6769
SHAKE stats (type/ave/delta) on step 1230000
2 0.957026 6.66636e-06
2 104.52 0.000524252
---------------- Step 1230000 ----- CPU = 11686.4215 (sec) ----------------
TotEng = -3310.0127 KinEng = 643.6517 Temp = 298.2484
PotEng = -3953.6644 E_bond = 2.0536 E_angle = 1.2718
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3508
E_coul = 27041.5413 E_long = -31751.8819 Press = 143.3935
Volume = 10906.6468
SHAKE stats (type/ave/delta) on step 1235000
2 0.956986 3.97912e-06
2 104.52 0.000425625
---------------- Step 1235000 ----- CPU = 11734.0442 (sec) ----------------
TotEng = -3258.7947 KinEng = 644.2590 Temp = 298.5297
PotEng = -3903.0537 E_bond = 1.0599 E_angle = 0.8199
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8089
E_coul = 27113.4748 E_long = -31749.2171 Press = 504.9685
Volume = 10817.8543
SHAKE stats (type/ave/delta) on step 1240000
2 0.95696 4.62146e-06
2 104.52 0.000474269
---------------- Step 1240000 ----- CPU = 11783.1323 (sec) ----------------
TotEng = -3321.9352 KinEng = 632.6850 Temp = 293.1667
PotEng = -3954.6202 E_bond = 0.4570 E_angle = 2.1397
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3594
E_coul = 27028.5207 E_long = -31747.0969 Press = 52.2031
Volume = 11157.3839
SHAKE stats (type/ave/delta) on step 1245000
2 0.95694 4.88043e-06
2 104.52 0.000442675
---------------- Step 1245000 ----- CPU = 11831.7909 (sec) ----------------
TotEng = -3285.1872 KinEng = 638.2041 Temp = 295.7241
PotEng = -3923.3913 E_bond = 2.7401 E_angle = 1.3147
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.5326
E_coul = 27006.5758 E_long = -31749.5544 Press = 2157.7216
Volume = 10792.4832
SHAKE stats (type/ave/delta) on step 1250000
2 0.957017 6.02504e-06
2 104.52 0.000754389
---------------- Step 1250000 ----- CPU = 11880.2559 (sec) ----------------
TotEng = -3259.9410 KinEng = 683.3175 Temp = 316.6283
PotEng = -3943.2585 E_bond = 1.8828 E_angle = 1.9251
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.9820
E_coul = 27107.0628 E_long = -31749.1111 Press = -1276.7644
Volume = 11256.7024
SHAKE stats (type/ave/delta) on step 1255000
2 0.956944 5.73221e-06
2 104.52 0.000512162
---------------- Step 1255000 ----- CPU = 11925.9094 (sec) ----------------
TotEng = -3322.7220 KinEng = 598.0668 Temp = 277.1257
PotEng = -3920.7888 E_bond = 0.8264 E_angle = 0.9598
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.7954
E_coul = 27034.0303 E_long = -31749.4006 Press = 1195.7538
Volume = 10961.1943
SHAKE stats (type/ave/delta) on step 1260000
2 0.95701 4.57533e-06
2 104.52 0.000425509
---------------- Step 1260000 ----- CPU = 11971.4215 (sec) ----------------
TotEng = -3301.1590 KinEng = 639.7193 Temp = 296.4262
PotEng = -3940.8783 E_bond = 0.8955 E_angle = 1.3816
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.3087
E_coul = 27058.7858 E_long = -31749.2500 Press = -359.7052
Volume = 11371.4725
SHAKE stats (type/ave/delta) on step 1265000
2 0.957038 5.37716e-06
2 104.52 0.000444214
---------------- Step 1265000 ----- CPU = 12015.5920 (sec) ----------------
TotEng = -3343.2203 KinEng = 610.4658 Temp = 282.8710
PotEng = -3953.6862 E_bond = 0.9407 E_angle = 0.3804
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7994
E_coul = 27066.4719 E_long = -31752.2784 Press = -247.0877
Volume = 11038.4773
SHAKE stats (type/ave/delta) on step 1270000
2 0.957036 5.30035e-06
2 104.52 0.000432439
---------------- Step 1270000 ----- CPU = 12059.8104 (sec) ----------------
TotEng = -3251.6893 KinEng = 659.4576 Temp = 305.5723
PotEng = -3911.1469 E_bond = 1.7457 E_angle = 0.8366
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3916
E_coul = 27100.5383 E_long = -31746.6591 Press = -29.8757
Volume = 11042.6669
SHAKE stats (type/ave/delta) on step 1275000
2 0.956996 1.08694e-05
2 104.52 0.00150776
---------------- Step 1275000 ----- CPU = 12104.7518 (sec) ----------------
TotEng = -3338.1934 KinEng = 651.4811 Temp = 301.8763
PotEng = -3989.6745 E_bond = 1.7297 E_angle = 1.6342
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2290
E_coul = 26993.0450 E_long = -31751.3125 Press = 304.9711
Volume = 10948.6278
SHAKE stats (type/ave/delta) on step 1280000
2 0.957037 6.61675e-06
2 104.52 0.000608636
---------------- Step 1280000 ----- CPU = 12152.3509 (sec) ----------------
TotEng = -3326.3050 KinEng = 653.0028 Temp = 302.5814
PotEng = -3979.3078 E_bond = 0.1847 E_angle = 2.4527
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7021
E_coul = 27017.6755 E_long = -31749.3228 Press = -66.5233
Volume = 10976.7046
SHAKE stats (type/ave/delta) on step 1285000
2 0.957029 8.66155e-06
2 104.52 0.000706229
---------------- Step 1285000 ----- CPU = 12200.4934 (sec) ----------------
TotEng = -3319.1122 KinEng = 649.1125 Temp = 300.7787
PotEng = -3968.2248 E_bond = 3.4179 E_angle = 3.9623
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3833
E_coul = 27020.0287 E_long = -31749.0169 Press = 443.4767
Volume = 10819.8678
SHAKE stats (type/ave/delta) on step 1290000
2 0.956993 5.46954e-06
2 104.52 0.000460244
---------------- Step 1290000 ----- CPU = 12248.9783 (sec) ----------------
TotEng = -3281.0973 KinEng = 664.1013 Temp = 307.7241
PotEng = -3945.1987 E_bond = 1.4381 E_angle = 2.3472
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2821
E_coul = 27058.7679 E_long = -31747.0339 Press = 51.8457
Volume = 10906.5445
SHAKE stats (type/ave/delta) on step 1295000
2 0.956983 8.85868e-06
2 104.52 0.000633305
---------------- Step 1295000 ----- CPU = 12296.0544 (sec) ----------------
TotEng = -3261.3624 KinEng = 636.1093 Temp = 294.7535
PotEng = -3897.4717 E_bond = 2.0511 E_angle = 1.8284
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0610
E_coul = 27088.7022 E_long = -31748.1144 Press = 234.6563
Volume = 11071.1634
SHAKE stats (type/ave/delta) on step 1300000
2 0.957037 4.23642e-06
2 104.52 0.000436968
---------------- Step 1300000 ----- CPU = 12344.3351 (sec) ----------------
TotEng = -3316.9083 KinEng = 627.1995 Temp = 290.6249
PotEng = -3944.1078 E_bond = 1.0020 E_angle = 1.6467
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.9330
E_coul = 27080.7455 E_long = -31750.4351 Press = 28.9985
Volume = 10687.2292
SHAKE stats (type/ave/delta) on step 1305000
2 0.957025 8.73389e-06
2 104.52 0.000523504
---------------- Step 1305000 ----- CPU = 12393.7075 (sec) ----------------
TotEng = -3258.3101 KinEng = 672.4407 Temp = 311.5883
PotEng = -3930.7508 E_bond = 3.4825 E_angle = 1.3569
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.7914
E_coul = 27047.0490 E_long = -31748.4306 Press = 1094.9925
Volume = 10826.1367
SHAKE stats (type/ave/delta) on step 1310000
2 0.957019 5.45085e-06
2 104.52 0.000385284
---------------- Step 1310000 ----- CPU = 12440.4190 (sec) ----------------
TotEng = -3303.7165 KinEng = 644.3432 Temp = 298.5688
PotEng = -3948.0597 E_bond = 0.3734 E_angle = 4.2071
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1059
E_coul = 27052.8952 E_long = -31748.6414 Press = -117.1491
Volume = 11182.4002
SHAKE stats (type/ave/delta) on step 1315000
2 0.956987 6.34973e-06
2 104.52 0.000666287
---------------- Step 1315000 ----- CPU = 12487.8617 (sec) ----------------
TotEng = -3281.4033 KinEng = 691.0059 Temp = 320.1908
PotEng = -3972.4091 E_bond = 0.2597 E_angle = 2.4057
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.7140
E_coul = 27083.5512 E_long = -31752.3397 Press = -553.4778
Volume = 10683.2183
SHAKE stats (type/ave/delta) on step 1320000
2 0.956996 8.44592e-06
2 104.52 0.000813971
---------------- Step 1320000 ----- CPU = 12535.5655 (sec) ----------------
TotEng = -3326.0491 KinEng = 625.0307 Temp = 289.6199
PotEng = -3951.0797 E_bond = 0.4896 E_angle = 1.0179
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3623
E_coul = 27069.9298 E_long = -31748.8793 Press = -253.3660
Volume = 10832.6919
SHAKE stats (type/ave/delta) on step 1325000
2 0.957023 8.05827e-06
2 104.52 0.000442147
---------------- Step 1325000 ----- CPU = 12582.3759 (sec) ----------------
TotEng = -3320.2129 KinEng = 629.4258 Temp = 291.6565
PotEng = -3949.6387 E_bond = 0.7271 E_angle = 1.2776
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.1749
E_coul = 27102.6260 E_long = -31749.4443 Press = -787.7392
Volume = 10899.8909
SHAKE stats (type/ave/delta) on step 1330000
2 0.956998 1.3782e-05
2 104.52 0.00152939
---------------- Step 1330000 ----- CPU = 12631.0310 (sec) ----------------
TotEng = -3197.2413 KinEng = 668.1329 Temp = 309.5922
PotEng = -3865.3742 E_bond = 1.0343 E_angle = 2.0556
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1184
E_coul = 27145.7380 E_long = -31750.3206 Press = 835.7960
Volume = 10836.2199
SHAKE stats (type/ave/delta) on step 1335000
2 0.957009 5.90827e-06
2 104.52 0.00066131
---------------- Step 1335000 ----- CPU = 12679.2959 (sec) ----------------
TotEng = -3287.3761 KinEng = 661.6714 Temp = 306.5981
PotEng = -3949.0475 E_bond = 0.6744 E_angle = 2.1128
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8723
E_coul = 27044.5897 E_long = -31749.2967 Press = 140.2236
Volume = 10955.3027
SHAKE stats (type/ave/delta) on step 1340000
2 0.956998 4.46734e-06
2 104.52 0.000399413
---------------- Step 1340000 ----- CPU = 12726.6589 (sec) ----------------
TotEng = -3282.4332 KinEng = 645.4671 Temp = 299.0896
PotEng = -3927.9003 E_bond = 0.4355 E_angle = 1.7185
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6453
E_coul = 27043.7565 E_long = -31746.4561 Press = 930.0643
Volume = 10955.1647
SHAKE stats (type/ave/delta) on step 1345000
2 0.957032 5.74289e-06
2 104.52 0.000572858
---------------- Step 1345000 ----- CPU = 12775.4008 (sec) ----------------
TotEng = -3268.3022 KinEng = 664.4257 Temp = 307.8744
PotEng = -3932.7279 E_bond = 0.7676 E_angle = 0.7714
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5113
E_coul = 27053.8026 E_long = -31748.5807 Press = 713.3397
Volume = 10870.4217
SHAKE stats (type/ave/delta) on step 1350000
2 0.957015 1.057e-05
2 104.52 0.00131278
---------------- Step 1350000 ----- CPU = 12823.6363 (sec) ----------------
TotEng = -3297.7468 KinEng = 659.1621 Temp = 305.4354
PotEng = -3956.9089 E_bond = 1.3216 E_angle = 1.0441
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0076
E_coul = 27036.9486 E_long = -31749.2309 Press = 68.3715
Volume = 10987.2411
SHAKE stats (type/ave/delta) on step 1355000
2 0.957021 6.52641e-06
2 104.52 0.000556518
---------------- Step 1355000 ----- CPU = 12871.6262 (sec) ----------------
TotEng = -3254.2578 KinEng = 670.3333 Temp = 310.6118
PotEng = -3924.5911 E_bond = 1.3447 E_angle = 2.7018
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.2674
E_coul = 27009.5046 E_long = -31746.4097 Press = 1026.5810
Volume = 11306.7495
SHAKE stats (type/ave/delta) on step 1360000
2 0.956983 7.37077e-06
2 104.52 0.000632053
---------------- Step 1360000 ----- CPU = 12920.2908 (sec) ----------------
TotEng = -3290.7086 KinEng = 627.2842 Temp = 290.6642
PotEng = -3917.9928 E_bond = 0.5730 E_angle = 1.7904
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6058
E_coul = 27081.9153 E_long = -31746.8773 Press = 372.4716
Volume = 10943.1142
SHAKE stats (type/ave/delta) on step 1365000
2 0.956951 8.49816e-06
2 104.52 0.000560437
---------------- Step 1365000 ----- CPU = 12969.1169 (sec) ----------------
TotEng = -3365.2507 KinEng = 646.1777 Temp = 299.4188
PotEng = -4011.4284 E_bond = 1.1696 E_angle = 2.0133
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.6075
E_coul = 26939.4381 E_long = -31749.6568 Press = 718.7840
Volume = 10670.0230
SHAKE stats (type/ave/delta) on step 1370000
2 0.956994 8.62122e-06
2 104.52 0.000632004
---------------- Step 1370000 ----- CPU = 13018.1202 (sec) ----------------
TotEng = -3300.3484 KinEng = 630.0056 Temp = 291.9252
PotEng = -3930.3541 E_bond = 0.5396 E_angle = 1.0367
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9088
E_coul = 27088.1187 E_long = -31751.9578 Press = 151.5372
Volume = 10906.7120
SHAKE stats (type/ave/delta) on step 1375000
2 0.956982 1.15041e-05
2 104.52 0.000943201
---------------- Step 1375000 ----- CPU = 13066.4797 (sec) ----------------
TotEng = -3332.7540 KinEng = 642.8612 Temp = 297.8821
PotEng = -3975.6153 E_bond = 1.0024 E_angle = 2.3956
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9437
E_coul = 26989.2911 E_long = -31752.2481 Press = 556.4950
Volume = 10883.4704
SHAKE stats (type/ave/delta) on step 1380000
2 0.956988 5.99396e-06
2 104.52 0.000439259
---------------- Step 1380000 ----- CPU = 13111.7741 (sec) ----------------
TotEng = -3308.6774 KinEng = 625.5606 Temp = 289.8655
PotEng = -3934.2379 E_bond = 0.5501 E_angle = 1.7792
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.9271
E_coul = 27044.5683 E_long = -31749.0627 Press = 934.2878
Volume = 10947.4042
SHAKE stats (type/ave/delta) on step 1385000
2 0.957007 1.03743e-05
2 104.52 0.000636051
---------------- Step 1385000 ----- CPU = 13156.8334 (sec) ----------------
TotEng = -3277.7295 KinEng = 648.3262 Temp = 300.4144
PotEng = -3926.0558 E_bond = 0.8537 E_angle = 2.1183
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9716
E_coul = 27121.1043 E_long = -31750.1037 Press = -965.8407
Volume = 11049.4549
SHAKE stats (type/ave/delta) on step 1390000
2 0.957 1.10418e-05
2 104.52 0.000730366
---------------- Step 1390000 ----- CPU = 13201.8393 (sec) ----------------
TotEng = -3322.3982 KinEng = 653.3937 Temp = 302.7625
PotEng = -3975.7919 E_bond = 0.8424 E_angle = 1.7367
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.1495
E_coul = 26968.4730 E_long = -31746.9935 Press = 1043.2794
Volume = 10891.8476
SHAKE stats (type/ave/delta) on step 1395000
2 0.956949 6.05019e-06
2 104.52 0.000505654
---------------- Step 1395000 ----- CPU = 13247.6635 (sec) ----------------
TotEng = -3314.0741 KinEng = 660.4304 Temp = 306.0231
PotEng = -3974.5045 E_bond = 0.1936 E_angle = 0.5268
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.0354
E_coul = 27003.3570 E_long = -31750.6173 Press = -209.5808
Volume = 11421.9651
SHAKE stats (type/ave/delta) on step 1400000
2 0.957023 4.84885e-06
2 104.52 0.00036711
---------------- Step 1400000 ----- CPU = 13293.2615 (sec) ----------------
TotEng = -3390.2918 KinEng = 628.5281 Temp = 291.2405
PotEng = -4018.8198 E_bond = 0.4632 E_angle = 1.8529
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.5939
E_coul = 26932.4826 E_long = -31747.2124 Press = 276.7268
Volume = 11034.1759
SHAKE stats (type/ave/delta) on step 1405000
2 0.956996 1.04516e-05
2 104.52 0.000968104
---------------- Step 1405000 ----- CPU = 13342.4418 (sec) ----------------
TotEng = -3349.0659 KinEng = 642.9319 Temp = 297.9148
PotEng = -3991.9978 E_bond = 0.7536 E_angle = 1.1108
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4532
E_coul = 26986.8574 E_long = -31749.1728 Press = -66.9259
Volume = 11109.7193
SHAKE stats (type/ave/delta) on step 1410000
2 0.957004 8.00891e-06
2 104.52 0.000517934
---------------- Step 1410000 ----- CPU = 13390.2105 (sec) ----------------
TotEng = -3311.4182 KinEng = 627.7645 Temp = 290.8867
PotEng = -3939.1827 E_bond = 0.2864 E_angle = 1.6418
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3566
E_coul = 27058.1325 E_long = -31748.6001 Press = 179.0110
Volume = 11025.0193
SHAKE stats (type/ave/delta) on step 1415000
2 0.957006 6.74794e-06
2 104.52 0.000586623
---------------- Step 1415000 ----- CPU = 13438.5822 (sec) ----------------
TotEng = -3333.3735 KinEng = 649.9429 Temp = 301.1635
PotEng = -3983.3163 E_bond = 1.2467 E_angle = 1.9237
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1999
E_coul = 26983.4867 E_long = -31750.1734 Press = 345.5324
Volume = 11048.8615
SHAKE stats (type/ave/delta) on step 1420000
2 0.957016 6.61152e-06
2 104.52 0.000459097
---------------- Step 1420000 ----- CPU = 13485.7315 (sec) ----------------
TotEng = -3389.0327 KinEng = 625.1483 Temp = 289.6745
PotEng = -4014.1811 E_bond = 0.8763 E_angle = 2.0875
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.2492
E_coul = 26942.9643 E_long = -31752.3583 Press = 644.0925
Volume = 10858.0656
SHAKE stats (type/ave/delta) on step 1425000
2 0.957018 5.85763e-06
2 104.52 0.000482381
---------------- Step 1425000 ----- CPU = 13533.2211 (sec) ----------------
TotEng = -3319.6496 KinEng = 654.8979 Temp = 303.4595
PotEng = -3974.5475 E_bond = 1.7670 E_angle = 1.1612
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8360
E_coul = 27018.8307 E_long = -31750.1424 Press = 151.9918
Volume = 10875.3865
SHAKE stats (type/ave/delta) on step 1430000
2 0.956996 4.79109e-06
2 104.52 0.000416504
---------------- Step 1430000 ----- CPU = 13581.6027 (sec) ----------------
TotEng = -3274.9691 KinEng = 641.7595 Temp = 297.3715
PotEng = -3916.7286 E_bond = 1.1818 E_angle = 0.6837
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.4084
E_coul = 27125.1043 E_long = -31749.1067 Press = -341.0192
Volume = 11148.9424
SHAKE stats (type/ave/delta) on step 1435000
2 0.957078 1.03992e-05
2 104.52 0.000703425
---------------- Step 1435000 ----- CPU = 13630.5121 (sec) ----------------
TotEng = -3324.0856 KinEng = 650.5758 Temp = 301.4568
PotEng = -3974.6614 E_bond = 2.8975 E_angle = 0.4805
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3152
E_coul = 27026.1428 E_long = -31749.4973 Press = -404.0621
Volume = 10974.8958
SHAKE stats (type/ave/delta) on step 1440000
2 0.956948 1.4722e-05
2 104.52 0.00106221
---------------- Step 1440000 ----- CPU = 13678.3245 (sec) ----------------
TotEng = -3301.8994 KinEng = 665.3925 Temp = 308.3224
PotEng = -3967.2919 E_bond = 0.4499 E_angle = 3.3424
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.6778
E_coul = 27060.8792 E_long = -31745.6413 Press = -558.2325
Volume = 10935.5892
SHAKE stats (type/ave/delta) on step 1445000
2 0.956988 1.78538e-05
2 104.52 0.00157224
---------------- Step 1445000 ----- CPU = 13725.8410 (sec) ----------------
TotEng = -3296.3987 KinEng = 635.0720 Temp = 294.2728
PotEng = -3931.4707 E_bond = 1.0605 E_angle = 0.4330
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.3389
E_coul = 27143.5567 E_long = -31748.8597 Press = -941.1276
Volume = 10895.7755
SHAKE stats (type/ave/delta) on step 1450000
2 0.95696 6.22717e-06
2 104.52 0.000446027
---------------- Step 1450000 ----- CPU = 13773.8364 (sec) ----------------
TotEng = -3221.8185 KinEng = 673.6634 Temp = 312.1548
PotEng = -3895.4819 E_bond = 0.7380 E_angle = 1.6850
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6651
E_coul = 27118.0854 E_long = -31749.6555 Press = 497.9760
Volume = 10833.5566
SHAKE stats (type/ave/delta) on step 1455000
2 0.957035 1.11316e-05
2 104.52 0.000886566
---------------- Step 1455000 ----- CPU = 13822.1215 (sec) ----------------
TotEng = -3282.9922 KinEng = 639.4720 Temp = 296.3116
PotEng = -3922.4642 E_bond = 2.3023 E_angle = 1.7579
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0996
E_coul = 27087.3874 E_long = -31750.0114 Press = 653.1357
Volume = 10801.2482
SHAKE stats (type/ave/delta) on step 1460000
2 0.95699 1.17627e-05
2 104.52 0.000980312
---------------- Step 1460000 ----- CPU = 13869.8174 (sec) ----------------
TotEng = -3323.5782 KinEng = 646.9302 Temp = 299.7675
PotEng = -3970.5084 E_bond = 0.6243 E_angle = 0.6499
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2166
E_coul = 27002.6164 E_long = -31749.6156 Press = 114.0280
Volume = 11205.6014
SHAKE stats (type/ave/delta) on step 1465000
2 0.957028 8.3649e-06
2 104.52 0.000701262
---------------- Step 1465000 ----- CPU = 13917.1427 (sec) ----------------
TotEng = -3316.8420 KinEng = 649.7781 Temp = 301.0871
PotEng = -3966.6201 E_bond = 1.6100 E_angle = 1.8261
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8648
E_coul = 27044.7051 E_long = -31749.6262 Press = -412.9303
Volume = 11170.9003
SHAKE stats (type/ave/delta) on step 1470000
2 0.956998 1.34503e-05
2 104.52 0.000957569
---------------- Step 1470000 ----- CPU = 13963.8000 (sec) ----------------
TotEng = -3310.7369 KinEng = 638.4161 Temp = 295.8223
PotEng = -3949.1530 E_bond = 1.3768 E_angle = 3.9130
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.0803
E_coul = 27008.9475 E_long = -31748.4706 Press = 522.8519
Volume = 11025.3434
SHAKE stats (type/ave/delta) on step 1475000
2 0.956986 1.13266e-05
2 104.52 0.000610866
---------------- Step 1475000 ----- CPU = 14010.3701 (sec) ----------------
TotEng = -3305.8969 KinEng = 614.4190 Temp = 284.7028
PotEng = -3920.3159 E_bond = 1.5457 E_angle = 3.1624
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.9622
E_coul = 27043.4380 E_long = -31748.4241 Press = 1256.3627
Volume = 11000.5972
SHAKE stats (type/ave/delta) on step 1480000
2 0.956997 1.27345e-05
2 104.52 0.00109063
---------------- Step 1480000 ----- CPU = 14057.9218 (sec) ----------------
TotEng = -3289.4810 KinEng = 636.3054 Temp = 294.8443
PotEng = -3925.7864 E_bond = 0.7702 E_angle = 0.7853
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1608
E_coul = 27111.9343 E_long = -31749.4369 Press = -759.4649
Volume = 11124.5535
SHAKE stats (type/ave/delta) on step 1485000
2 0.957056 6.34496e-06
2 104.52 0.00046804
---------------- Step 1485000 ----- CPU = 14106.9194 (sec) ----------------
TotEng = -3215.6074 KinEng = 666.2345 Temp = 308.7125
PotEng = -3881.8420 E_bond = 0.8013 E_angle = 2.5057
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8380
E_coul = 27103.5647 E_long = -31748.5516 Press = 920.2586
Volume = 10933.5340
SHAKE stats (type/ave/delta) on step 1490000
2 0.957011 4.69894e-06
2 104.52 0.000371088
---------------- Step 1490000 ----- CPU = 14154.7080 (sec) ----------------
TotEng = -3308.4044 KinEng = 649.0081 Temp = 300.7303
PotEng = -3957.4125 E_bond = 0.8270 E_angle = 2.3640
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 847.5133
E_coul = 26941.9878 E_long = -31750.1047 Press = 1940.4370
Volume = 10943.1547
SHAKE stats (type/ave/delta) on step 1495000
2 0.957022 5.98789e-06
2 104.52 0.000538926
---------------- Step 1495000 ----- CPU = 14203.9762 (sec) ----------------
TotEng = -3342.5582 KinEng = 634.4231 Temp = 293.9721
PotEng = -3976.9813 E_bond = 0.1584 E_angle = 0.9444
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.1263
E_coul = 26983.4022 E_long = -31750.6127 Press = 603.5874
Volume = 10976.7836
SHAKE stats (type/ave/delta) on step 1500000
2 0.956932 1.32181e-05
2 104.52 0.000585787
---------------- Step 1500000 ----- CPU = 14251.4954 (sec) ----------------
TotEng = -3281.2077 KinEng = 638.9282 Temp = 296.0596
PotEng = -3920.1358 E_bond = 0.9736 E_angle = 1.3882
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6850
E_coul = 27107.1870 E_long = -31748.3696 Press = -796.2007
Volume = 11412.5386
SHAKE stats (type/ave/delta) on step 1505000
2 0.957034 5.01741e-06
2 104.52 0.000368283
---------------- Step 1505000 ----- CPU = 14296.9994 (sec) ----------------
TotEng = -3273.9612 KinEng = 635.0353 Temp = 294.2558
PotEng = -3908.9965 E_bond = 0.4565 E_angle = 2.0205
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1077
E_coul = 27116.4842 E_long = -31752.0655 Press = 237.9383
Volume = 10924.2586
SHAKE stats (type/ave/delta) on step 1510000
2 0.95699 1.21524e-05
2 104.52 0.000894232
---------------- Step 1510000 ----- CPU = 14342.7678 (sec) ----------------
TotEng = -3220.9462 KinEng = 696.5632 Temp = 322.7659
PotEng = -3917.5095 E_bond = 0.8384 E_angle = 1.4528
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.3236
E_coul = 27045.2897 E_long = -31746.4140 Press = 942.2770
Volume = 10930.0818
SHAKE stats (type/ave/delta) on step 1515000
2 0.956963 8.05762e-06
2 104.52 0.000619499
---------------- Step 1515000 ----- CPU = 14388.2902 (sec) ----------------
TotEng = -3345.6813 KinEng = 653.6476 Temp = 302.8802
PotEng = -3999.3289 E_bond = 0.7217 E_angle = 1.1093
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6503
E_coul = 27024.6745 E_long = -31750.4847 Press = -775.8591
Volume = 11031.8452
SHAKE stats (type/ave/delta) on step 1520000
2 0.957006 1.5207e-05
2 104.52 0.0010625
---------------- Step 1520000 ----- CPU = 14434.1850 (sec) ----------------
TotEng = -3320.0588 KinEng = 644.7650 Temp = 298.7642
PotEng = -3964.8238 E_bond = 1.4647 E_angle = 0.9826
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.4258
E_coul = 26988.9132 E_long = -31749.6100 Press = 1115.5418
Volume = 10839.5858
SHAKE stats (type/ave/delta) on step 1525000
2 0.957047 5.17659e-06
2 104.52 0.00040458
---------------- Step 1525000 ----- CPU = 14480.7921 (sec) ----------------
TotEng = -3265.4664 KinEng = 649.1061 Temp = 300.7758
PotEng = -3914.5725 E_bond = 0.5651 E_angle = 1.9581
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5958
E_coul = 27089.7615 E_long = -31749.4530 Press = 440.0512
Volume = 11105.5653
SHAKE stats (type/ave/delta) on step 1530000
2 0.956966 5.60131e-06
2 104.52 0.00045294
---------------- Step 1530000 ----- CPU = 14529.2845 (sec) ----------------
TotEng = -3302.6295 KinEng = 649.1883 Temp = 300.8138
PotEng = -3951.8177 E_bond = 0.3346 E_angle = 0.3981
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3635
E_coul = 27072.4096 E_long = -31751.3236 Press = -245.4650
Volume = 10784.0688
SHAKE stats (type/ave/delta) on step 1535000
2 0.956992 4.76594e-06
2 104.52 0.000440309
---------------- Step 1535000 ----- CPU = 14577.4116 (sec) ----------------
TotEng = -3307.5912 KinEng = 677.8136 Temp = 314.0779
PotEng = -3985.4048 E_bond = 0.0996 E_angle = 2.8674
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3455
E_coul = 26995.2124 E_long = -31751.9297 Press = 189.5325
Volume = 11047.1822
SHAKE stats (type/ave/delta) on step 1540000
2 0.957053 1.25911e-05
2 104.52 0.000912047
---------------- Step 1540000 ----- CPU = 14625.2846 (sec) ----------------
TotEng = -3244.2269 KinEng = 656.5424 Temp = 304.2215
PotEng = -3900.7693 E_bond = 0.9430 E_angle = 1.4874
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2743
E_coul = 27123.8356 E_long = -31751.3097 Press = -1.8722
Volume = 11047.4741
SHAKE stats (type/ave/delta) on step 1545000
2 0.957007 4.87302e-06
2 104.52 0.000429673
---------------- Step 1545000 ----- CPU = 14673.2678 (sec) ----------------
TotEng = -3341.2972 KinEng = 625.0875 Temp = 289.6463
PotEng = -3966.3847 E_bond = 0.7331 E_angle = 3.5133
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.3934
E_coul = 27103.0420 E_long = -31753.0665 Press = -1593.0799
Volume = 11173.0456
SHAKE stats (type/ave/delta) on step 1550000
2 0.956953 1.21348e-05
2 104.52 0.000967676
---------------- Step 1550000 ----- CPU = 14721.9128 (sec) ----------------
TotEng = -3286.2652 KinEng = 672.5613 Temp = 311.6442
PotEng = -3958.8265 E_bond = 0.7305 E_angle = 1.3643
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0288
E_coul = 27036.0821 E_long = -31750.0322 Press = -60.5130
Volume = 11188.7769
SHAKE stats (type/ave/delta) on step 1555000
2 0.956901 1.09831e-05
2 104.52 0.000941825
---------------- Step 1555000 ----- CPU = 14769.6305 (sec) ----------------
TotEng = -3301.2448 KinEng = 624.1966 Temp = 289.2335
PotEng = -3925.4414 E_bond = 1.0461 E_angle = 1.9906
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.5037
E_coul = 27120.9363 E_long = -31747.9181 Press = -665.7004
Volume = 11053.6020
SHAKE stats (type/ave/delta) on step 1560000
2 0.957054 6.48204e-06
2 104.52 0.000481082
---------------- Step 1560000 ----- CPU = 14818.1206 (sec) ----------------
TotEng = -3290.3908 KinEng = 626.0317 Temp = 290.0838
PotEng = -3916.4225 E_bond = 0.6977 E_angle = 2.7376
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3984
E_coul = 27102.9500 E_long = -31749.2062 Press = 26.2616
Volume = 10871.2490
SHAKE stats (type/ave/delta) on step 1565000
2 0.956981 8.80452e-06
2 104.52 0.000608055
---------------- Step 1565000 ----- CPU = 14866.8808 (sec) ----------------
TotEng = -3322.2644 KinEng = 622.3923 Temp = 288.3974
PotEng = -3944.6567 E_bond = 0.3566 E_angle = 2.6211
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.1811
E_coul = 27104.2682 E_long = -31752.0838 Press = -704.8050
Volume = 10838.4612
SHAKE stats (type/ave/delta) on step 1570000
2 0.957008 1.6853e-05
2 104.52 0.00139448
---------------- Step 1570000 ----- CPU = 14915.1960 (sec) ----------------
TotEng = -3314.8158 KinEng = 635.5880 Temp = 294.5119
PotEng = -3950.4038 E_bond = 0.5327 E_angle = 1.7797
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2619
E_coul = 27055.9493 E_long = -31746.9274 Press = -371.4997
Volume = 11075.5244
SHAKE stats (type/ave/delta) on step 1575000
2 0.957013 4.76671e-06
2 104.52 0.000545371
---------------- Step 1575000 ----- CPU = 14963.3609 (sec) ----------------
TotEng = -3326.0094 KinEng = 650.6985 Temp = 301.5136
PotEng = -3976.7080 E_bond = 1.0118 E_angle = 2.0349
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.4114
E_coul = 26972.0165 E_long = -31748.1827 Press = 648.2982
Volume = 11247.7230
SHAKE stats (type/ave/delta) on step 1580000
2 0.956988 4.98996e-06
2 104.52 0.000405006
---------------- Step 1580000 ----- CPU = 15010.8633 (sec) ----------------
TotEng = -3348.4950 KinEng = 626.6995 Temp = 290.3932
PotEng = -3975.1945 E_bond = 0.1403 E_angle = 1.9844
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.6822
E_coul = 27001.6741 E_long = -31749.6756 Press = 378.3094
Volume = 10862.5977
SHAKE stats (type/ave/delta) on step 1585000
2 0.956997 4.71408e-06
2 104.52 0.000402154
---------------- Step 1585000 ----- CPU = 15059.1659 (sec) ----------------
TotEng = -3355.3824 KinEng = 654.1518 Temp = 303.1138
PotEng = -4009.5341 E_bond = 0.1808 E_angle = 1.0623
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1102
E_coul = 26991.6815 E_long = -31750.5690 Press = -210.9123
Volume = 10832.1535
SHAKE stats (type/ave/delta) on step 1590000
2 0.957029 1.87565e-05
2 104.52 0.00103816
---------------- Step 1590000 ----- CPU = 15107.8240 (sec) ----------------
TotEng = -3259.7469 KinEng = 653.3517 Temp = 302.7430
PotEng = -3913.0986 E_bond = 1.3372 E_angle = 1.5430
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6083
E_coul = 27104.4758 E_long = -31746.0630 Press = -303.1663
Volume = 11102.0178
SHAKE stats (type/ave/delta) on step 1595000
2 0.956985 5.79824e-06
2 104.52 0.000494575
---------------- Step 1595000 ----- CPU = 15155.6831 (sec) ----------------
TotEng = -3287.5902 KinEng = 621.1345 Temp = 287.8146
PotEng = -3908.7247 E_bond = 0.6986 E_angle = 1.0522
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5081
E_coul = 27065.9780 E_long = -31748.9616 Press = 1070.3620
Volume = 10784.9774
SHAKE stats (type/ave/delta) on step 1600000
2 0.956956 5.66127e-06
2 104.52 0.000412935
---------------- Step 1600000 ----- CPU = 15203.5043 (sec) ----------------
TotEng = -3286.3915 KinEng = 683.2967 Temp = 316.6186
PotEng = -3969.6883 E_bond = 0.1124 E_angle = 1.5256
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4687
E_coul = 27027.4676 E_long = -31751.2625 Press = -180.9994
Volume = 11146.8814
SHAKE stats (type/ave/delta) on step 1605000
2 0.957041 6.75066e-06
2 104.52 0.000767291
---------------- Step 1605000 ----- CPU = 15253.3155 (sec) ----------------
TotEng = -3282.2936 KinEng = 641.2385 Temp = 297.1301
PotEng = -3923.5321 E_bond = 0.2102 E_angle = 3.5899
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.3265
E_coul = 27108.9330 E_long = -31749.5917 Press = -405.4326
Volume = 11085.4857
SHAKE stats (type/ave/delta) on step 1610000
2 0.956983 5.06774e-06
2 104.52 0.000367679
---------------- Step 1610000 ----- CPU = 15301.6313 (sec) ----------------
TotEng = -3333.6053 KinEng = 608.6440 Temp = 282.0269
PotEng = -3942.2493 E_bond = 1.7006 E_angle = 1.6884
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.1343
E_coul = 27105.2693 E_long = -31747.0420 Press = -641.0945
Volume = 10921.7760
SHAKE stats (type/ave/delta) on step 1615000
2 0.956997 6.69453e-06
2 104.52 0.000427373
---------------- Step 1615000 ----- CPU = 15349.7806 (sec) ----------------
TotEng = -3298.5565 KinEng = 663.4281 Temp = 307.4121
PotEng = -3961.9846 E_bond = 0.1135 E_angle = 0.9854
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5282
E_coul = 27007.2990 E_long = -31744.9107 Press = 714.8201
Volume = 10771.0058
SHAKE stats (type/ave/delta) on step 1620000
2 0.956949 4.29381e-06
2 104.52 0.000451294
---------------- Step 1620000 ----- CPU = 15398.7393 (sec) ----------------
TotEng = -3299.9430 KinEng = 655.3324 Temp = 303.6608
PotEng = -3955.2755 E_bond = 0.8369 E_angle = 1.2018
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7412
E_coul = 27077.5417 E_long = -31750.5970 Press = -282.5137
Volume = 10887.6404
SHAKE stats (type/ave/delta) on step 1625000
2 0.957051 4.91791e-06
2 104.52 0.000420763
---------------- Step 1625000 ----- CPU = 15447.2748 (sec) ----------------
TotEng = -3348.5939 KinEng = 613.6362 Temp = 284.3401
PotEng = -3962.2301 E_bond = 0.7480 E_angle = 1.3325
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9814
E_coul = 27046.5730 E_long = -31749.8650 Press = 113.2423
Volume = 10832.3921
SHAKE stats (type/ave/delta) on step 1630000
2 0.957006 1.45951e-05
2 104.52 0.000950445
---------------- Step 1630000 ----- CPU = 15493.2281 (sec) ----------------
TotEng = -3320.7449 KinEng = 652.6607 Temp = 302.4228
PotEng = -3973.4056 E_bond = 0.2262 E_angle = 0.6927
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6429
E_coul = 27006.5167 E_long = -31748.4840 Press = 323.4383
Volume = 10916.0144
SHAKE stats (type/ave/delta) on step 1635000
2 0.957027 5.18881e-06
2 104.52 0.000421683
---------------- Step 1635000 ----- CPU = 15539.0318 (sec) ----------------
TotEng = -3334.8164 KinEng = 649.0337 Temp = 300.7422
PotEng = -3983.8502 E_bond = 0.1084 E_angle = 1.5167
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.9181
E_coul = 26959.0861 E_long = -31748.4795 Press = 559.3359
Volume = 11177.1855
SHAKE stats (type/ave/delta) on step 1640000
2 0.956958 9.57335e-06
2 104.52 0.000710115
---------------- Step 1640000 ----- CPU = 15583.2516 (sec) ----------------
TotEng = -3303.4480 KinEng = 645.0186 Temp = 298.8817
PotEng = -3948.4666 E_bond = 0.2205 E_angle = 1.1604
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.1657
E_coul = 27107.5296 E_long = -31750.5428 Press = -1050.1438
Volume = 11128.1277
SHAKE stats (type/ave/delta) on step 1645000
2 0.957004 1.17143e-05
2 104.52 0.000893225
---------------- Step 1645000 ----- CPU = 15628.0675 (sec) ----------------
TotEng = -3273.2724 KinEng = 660.6941 Temp = 306.1453
PotEng = -3933.9665 E_bond = 0.4355 E_angle = 1.8370
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.8309
E_coul = 27108.4716 E_long = -31749.5415 Press = -446.2893
Volume = 10822.1938
SHAKE stats (type/ave/delta) on step 1650000
2 0.956986 4.53292e-06
2 104.52 0.000377777
---------------- Step 1650000 ----- CPU = 15674.0913 (sec) ----------------
TotEng = -3318.7098 KinEng = 661.4575 Temp = 306.4990
PotEng = -3980.1674 E_bond = 0.7763 E_angle = 3.4096
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0295
E_coul = 26996.4044 E_long = -31749.7872 Press = 515.6977
Volume = 10742.1667
SHAKE stats (type/ave/delta) on step 1655000
2 0.957011 1.57079e-05
2 104.52 0.00138199
---------------- Step 1655000 ----- CPU = 15721.0159 (sec) ----------------
TotEng = -3313.9498 KinEng = 631.2549 Temp = 292.5041
PotEng = -3945.2047 E_bond = 3.0835 E_angle = 0.9748
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1659
E_coul = 27099.4327 E_long = -31750.8615 Press = -84.5050
Volume = 10631.8776
SHAKE stats (type/ave/delta) on step 1660000
2 0.957015 4.41175e-06
2 104.52 0.000416006
---------------- Step 1660000 ----- CPU = 15768.0316 (sec) ----------------
TotEng = -3229.8119 KinEng = 649.6313 Temp = 301.0191
PotEng = -3879.4431 E_bond = 0.3787 E_angle = 2.0503
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.9622
E_coul = 27128.0015 E_long = -31750.8359 Press = 375.8141
Volume = 10941.0698
SHAKE stats (type/ave/delta) on step 1665000
2 0.956935 1.01191e-05
2 104.52 0.00091847
---------------- Step 1665000 ----- CPU = 15815.5226 (sec) ----------------
TotEng = -3222.4913 KinEng = 677.6263 Temp = 313.9911
PotEng = -3900.1176 E_bond = 0.3079 E_angle = 3.7654
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.2463
E_coul = 27069.2541 E_long = -31750.6913 Press = 1636.7084
Volume = 10695.4241
SHAKE stats (type/ave/delta) on step 1670000
2 0.957 4.59772e-06
2 104.52 0.000433984
---------------- Step 1670000 ----- CPU = 15864.0394 (sec) ----------------
TotEng = -3291.5125 KinEng = 626.0079 Temp = 290.0728
PotEng = -3917.5205 E_bond = 2.3340 E_angle = 0.7675
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.3930
E_coul = 27135.3893 E_long = -31751.4043 Press = -1125.2186
Volume = 11037.6258
SHAKE stats (type/ave/delta) on step 1675000
2 0.956975 8.5765e-06
2 104.52 0.000670083
---------------- Step 1675000 ----- CPU = 15911.0368 (sec) ----------------
TotEng = -3232.9331 KinEng = 651.8704 Temp = 302.0566
PotEng = -3884.8034 E_bond = 1.1559 E_angle = 1.8294
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9087
E_coul = 27111.1491 E_long = -31749.8466 Press = 175.6727
Volume = 11274.5495
SHAKE stats (type/ave/delta) on step 1680000
2 0.956995 5.42331e-06
2 104.52 0.000433646
---------------- Step 1680000 ----- CPU = 15959.8228 (sec) ----------------
TotEng = -3306.2427 KinEng = 658.2497 Temp = 305.0126
PotEng = -3964.4924 E_bond = 0.3649 E_angle = 1.8000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.2458
E_coul = 26980.3690 E_long = -31746.2722 Press = 1058.3955
Volume = 10883.8084
SHAKE stats (type/ave/delta) on step 1685000
2 0.957037 5.90119e-06
2 104.52 0.00048461
---------------- Step 1685000 ----- CPU = 16008.1551 (sec) ----------------
TotEng = -3217.3777 KinEng = 674.9972 Temp = 312.7729
PotEng = -3892.3749 E_bond = 0.3700 E_angle = 2.5918
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1896
E_coul = 27109.2081 E_long = -31747.7343 Press = 485.7405
Volume = 10945.0341
SHAKE stats (type/ave/delta) on step 1690000
2 0.957014 1.50563e-05
2 104.52 0.00115695
---------------- Step 1690000 ----- CPU = 16056.2515 (sec) ----------------
TotEng = -3272.0911 KinEng = 645.5032 Temp = 299.1063
PotEng = -3917.5943 E_bond = 0.5102 E_angle = 3.3885
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9184
E_coul = 27104.9992 E_long = -31748.4106 Press = -215.5515
Volume = 11030.8620
SHAKE stats (type/ave/delta) on step 1695000
2 0.957028 4.58792e-06
2 104.52 0.000432497
---------------- Step 1695000 ----- CPU = 16103.4773 (sec) ----------------
TotEng = -3304.9055 KinEng = 645.3353 Temp = 299.0285
PotEng = -3950.2408 E_bond = 0.4360 E_angle = 2.9295
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9347
E_coul = 27044.9889 E_long = -31749.5298 Press = -148.6736
Volume = 11038.4247
SHAKE stats (type/ave/delta) on step 1700000
2 0.956952 1.33496e-05
2 104.52 0.000768601
---------------- Step 1700000 ----- CPU = 16152.5381 (sec) ----------------
TotEng = -3276.4142 KinEng = 684.2282 Temp = 317.0503
PotEng = -3960.6424 E_bond = 0.6679 E_angle = 1.5556
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.4116
E_coul = 27078.6588 E_long = -31745.9362 Press = -347.1807
Volume = 10644.4322
SHAKE stats (type/ave/delta) on step 1705000
2 0.956973 1.06319e-05
2 104.52 0.00123067
---------------- Step 1705000 ----- CPU = 16201.1998 (sec) ----------------
TotEng = -3235.9235 KinEng = 663.4920 Temp = 307.4417
PotEng = -3899.4156 E_bond = 0.7866 E_angle = 1.4414
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.0099
E_coul = 27137.2020 E_long = -31749.8555 Press = 435.0371
Volume = 10726.7160
SHAKE stats (type/ave/delta) on step 1710000
2 0.957023 4.5959e-06
2 104.52 0.000419647
---------------- Step 1710000 ----- CPU = 16249.1470 (sec) ----------------
TotEng = -3358.3579 KinEng = 635.8891 Temp = 294.6514
PotEng = -3994.2470 E_bond = 0.3721 E_angle = 1.8384
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.6229
E_coul = 26964.8931 E_long = -31750.9735 Press = 445.4267
Volume = 11052.8690
SHAKE stats (type/ave/delta) on step 1715000
2 0.957047 5.65228e-06
2 104.52 0.000420994
---------------- Step 1715000 ----- CPU = 16296.8806 (sec) ----------------
TotEng = -3322.7368 KinEng = 631.8027 Temp = 292.7579
PotEng = -3954.5395 E_bond = 0.8290 E_angle = 0.8492
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.1172
E_coul = 26988.8756 E_long = -31747.2105 Press = 1013.9865
Volume = 10849.5545
SHAKE stats (type/ave/delta) on step 1720000
2 0.956938 7.07001e-06
2 104.52 0.000683194
---------------- Step 1720000 ----- CPU = 16344.2362 (sec) ----------------
TotEng = -3276.0021 KinEng = 673.8859 Temp = 312.2579
PotEng = -3949.8880 E_bond = 0.5124 E_angle = 0.3255
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0175
E_coul = 27055.0087 E_long = -31749.7521 Press = 339.1339
Volume = 10893.7250
SHAKE stats (type/ave/delta) on step 1725000
2 0.957001 1.73301e-05
2 104.52 0.00110142
---------------- Step 1725000 ----- CPU = 16392.2678 (sec) ----------------
TotEng = -3308.4848 KinEng = 647.0031 Temp = 299.8013
PotEng = -3955.4879 E_bond = 1.5141 E_angle = 2.2757
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2377
E_coul = 27024.9576 E_long = -31747.4729 Press = 273.1239
Volume = 10856.6995
SHAKE stats (type/ave/delta) on step 1730000
2 0.957073 8.79837e-06
2 104.52 0.000674208
---------------- Step 1730000 ----- CPU = 16440.5847 (sec) ----------------
TotEng = -3341.2089 KinEng = 616.8964 Temp = 285.8508
PotEng = -3958.1053 E_bond = 0.6483 E_angle = 1.8654
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5451
E_coul = 27025.5523 E_long = -31750.7164 Press = 178.3262
Volume = 10955.5079
SHAKE stats (type/ave/delta) on step 1735000
2 0.956985 7.3886e-06
2 104.52 0.000652096
---------------- Step 1735000 ----- CPU = 16488.9187 (sec) ----------------
TotEng = -3345.0191 KinEng = 635.3485 Temp = 294.4009
PotEng = -3980.3675 E_bond = 0.3092 E_angle = 0.6222
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9404
E_coul = 26963.2832 E_long = -31746.5225 Press = 825.8537
Volume = 10984.4407
SHAKE stats (type/ave/delta) on step 1740000
2 0.95696 7.48512e-06
2 104.52 0.000560656
---------------- Step 1740000 ----- CPU = 16537.5008 (sec) ----------------
TotEng = -3291.4200 KinEng = 636.1517 Temp = 294.7731
PotEng = -3927.5717 E_bond = 1.1581 E_angle = 3.1973
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4371
E_coul = 27060.5891 E_long = -31746.9534 Press = 332.4442
Volume = 11140.6827
SHAKE stats (type/ave/delta) on step 1745000
2 0.956975 5.15356e-06
2 104.52 0.000481195
---------------- Step 1745000 ----- CPU = 16586.0619 (sec) ----------------
TotEng = -3332.1975 KinEng = 648.0335 Temp = 300.2787
PotEng = -3980.2309 E_bond = 0.7385 E_angle = 1.1901
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4670
E_coul = 27009.6592 E_long = -31748.2858 Press = -126.9524
Volume = 11128.9769
SHAKE stats (type/ave/delta) on step 1750000
2 0.957016 1.10429e-05
2 104.52 0.00115922
---------------- Step 1750000 ----- CPU = 16634.3609 (sec) ----------------
TotEng = -3218.9734 KinEng = 650.8412 Temp = 301.5798
PotEng = -3869.8146 E_bond = 2.1687 E_angle = 2.4098
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6841
E_coul = 27151.4394 E_long = -31748.5165 Press = -122.6830
Volume = 11045.7538
SHAKE stats (type/ave/delta) on step 1755000
2 0.956974 1.0391e-05
2 104.52 0.00100046
---------------- Step 1755000 ----- CPU = 16679.3491 (sec) ----------------
TotEng = -3324.5904 KinEng = 636.7868 Temp = 295.0674
PotEng = -3961.3773 E_bond = 0.1915 E_angle = 1.9852
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5823
E_coul = 27029.3121 E_long = -31753.4483 Press = -12.6242
Volume = 11079.8318
SHAKE stats (type/ave/delta) on step 1760000
2 0.956942 7.15944e-06
2 104.52 0.000576037
---------------- Step 1760000 ----- CPU = 16724.9624 (sec) ----------------
TotEng = -3284.4790 KinEng = 648.0060 Temp = 300.2660
PotEng = -3932.4850 E_bond = 0.7794 E_angle = 1.5116
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7149
E_coul = 27083.2164 E_long = -31753.7074 Press = 269.7915
Volume = 10866.8655
SHAKE stats (type/ave/delta) on step 1765000
2 0.957002 6.20527e-06
2 104.52 0.000456846
---------------- Step 1765000 ----- CPU = 16769.5817 (sec) ----------------
TotEng = -3309.4864 KinEng = 657.6153 Temp = 304.7186
PotEng = -3967.1016 E_bond = 0.3764 E_angle = 0.7296
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.4883
E_coul = 26998.1109 E_long = -31750.8069 Press = 527.4832
Volume = 10963.9901
SHAKE stats (type/ave/delta) on step 1770000
2 0.95701 5.89026e-06
2 104.52 0.000481632
---------------- Step 1770000 ----- CPU = 16814.3164 (sec) ----------------
TotEng = -3319.5260 KinEng = 619.5639 Temp = 287.0868
PotEng = -3939.0898 E_bond = 0.3308 E_angle = 3.0302
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5675
E_coul = 27099.2805 E_long = -31750.2988 Press = -962.9730
Volume = 11123.2734
SHAKE stats (type/ave/delta) on step 1775000
2 0.957009 8.13208e-06
2 104.52 0.000817481
---------------- Step 1775000 ----- CPU = 16859.2621 (sec) ----------------
TotEng = -3360.4181 KinEng = 637.1633 Temp = 295.2418
PotEng = -3997.5814 E_bond = 0.4637 E_angle = 1.9214
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3310
E_coul = 26991.2454 E_long = -31752.5430 Press = 181.3931
Volume = 10712.9875
SHAKE stats (type/ave/delta) on step 1780000
2 0.957059 5.38437e-06
2 104.52 0.000419019
---------------- Step 1780000 ----- CPU = 16907.5118 (sec) ----------------
TotEng = -3298.3784 KinEng = 628.3212 Temp = 291.1447
PotEng = -3926.6996 E_bond = 1.1641 E_angle = 0.9835
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 664.1265
E_coul = 27156.4497 E_long = -31749.4234 Press = -1279.9064
Volume = 10945.6655
SHAKE stats (type/ave/delta) on step 1785000
2 0.956968 5.24313e-06
2 104.52 0.000451662
---------------- Step 1785000 ----- CPU = 16954.5314 (sec) ----------------
TotEng = -3226.7776 KinEng = 680.8960 Temp = 315.5062
PotEng = -3907.6736 E_bond = 0.4177 E_angle = 1.8505
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.2967
E_coul = 27122.0885 E_long = -31751.3270 Press = -128.8159
Volume = 10988.1813
SHAKE stats (type/ave/delta) on step 1790000
2 0.957003 8.02124e-06
2 104.52 0.000578169
---------------- Step 1790000 ----- CPU = 17002.4454 (sec) ----------------
TotEng = -3268.4936 KinEng = 642.2163 Temp = 297.5832
PotEng = -3910.7099 E_bond = 0.1629 E_angle = 2.3191
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.7239
E_coul = 27173.9636 E_long = -31748.8793 Press = -1275.1414
Volume = 10991.5887
SHAKE stats (type/ave/delta) on step 1795000
2 0.957013 6.97312e-06
2 104.52 0.000988257
---------------- Step 1795000 ----- CPU = 17050.4390 (sec) ----------------
TotEng = -3295.0182 KinEng = 630.6720 Temp = 292.2340
PotEng = -3925.6902 E_bond = 0.9083 E_angle = 3.4500
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3560
E_coul = 27091.5483 E_long = -31750.9528 Press = -79.8259
Volume = 10981.6657
SHAKE stats (type/ave/delta) on step 1800000
2 0.95702 6.93158e-06
2 104.52 0.000506249
---------------- Step 1800000 ----- CPU = 17099.7196 (sec) ----------------
TotEng = -3312.8818 KinEng = 638.3369 Temp = 295.7856
PotEng = -3951.2187 E_bond = 1.1311 E_angle = 1.2660
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8602
E_coul = 27110.2224 E_long = -31747.6984 Press = -1091.9969
Volume = 11014.2672
SHAKE stats (type/ave/delta) on step 1805000
2 0.956981 4.88911e-06
2 104.52 0.000412773
---------------- Step 1805000 ----- CPU = 17146.8009 (sec) ----------------
TotEng = -3232.3209 KinEng = 650.6020 Temp = 301.4689
PotEng = -3882.9228 E_bond = 0.1776 E_angle = 2.3098
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.1320
E_coul = 27196.8015 E_long = -31751.3438 Press = -1278.8063
Volume = 11139.2038
SHAKE stats (type/ave/delta) on step 1810000
2 0.957051 1.11394e-05
2 104.52 0.000864921
---------------- Step 1810000 ----- CPU = 17193.9365 (sec) ----------------
TotEng = -3321.3415 KinEng = 660.8578 Temp = 306.2211
PotEng = -3982.1993 E_bond = 0.3863 E_angle = 1.7596
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3887
E_coul = 27030.7224 E_long = -31749.4563 Press = -567.3155
Volume = 11211.9031
SHAKE stats (type/ave/delta) on step 1815000
2 0.957002 1.08104e-05
2 104.52 0.000740664
---------------- Step 1815000 ----- CPU = 17241.9393 (sec) ----------------
TotEng = -3314.7424 KinEng = 636.3426 Temp = 294.8616
PotEng = -3951.0850 E_bond = 0.2881 E_angle = 0.5109
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5871
E_coul = 27037.5082 E_long = -31748.9793 Press = 464.4068
Volume = 10954.1973
SHAKE stats (type/ave/delta) on step 1820000
2 0.957029 9.62635e-06
2 104.52 0.00070259
---------------- Step 1820000 ----- CPU = 17290.4145 (sec) ----------------
TotEng = -3323.8340 KinEng = 665.7983 Temp = 308.5104
PotEng = -3989.6323 E_bond = 0.6003 E_angle = 1.2862
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0746
E_coul = 26980.7572 E_long = -31750.3506 Press = 816.8822
Volume = 10806.4811
SHAKE stats (type/ave/delta) on step 1825000
2 0.956989 5.18216e-06
2 104.52 0.00041972
---------------- Step 1825000 ----- CPU = 17338.8986 (sec) ----------------
TotEng = -3272.6534 KinEng = 686.6804 Temp = 318.1865
PotEng = -3959.3338 E_bond = 0.5921 E_angle = 1.3878
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.4895
E_coul = 27071.2049 E_long = -31749.0080 Press = -716.1009
Volume = 10960.7777
SHAKE stats (type/ave/delta) on step 1830000
2 0.957022 8.48454e-06
2 104.52 0.000715748
---------------- Step 1830000 ----- CPU = 17386.0575 (sec) ----------------
TotEng = -3284.0812 KinEng = 632.4830 Temp = 293.0731
PotEng = -3916.5643 E_bond = 0.3031 E_angle = 2.0777
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9065
E_coul = 27078.3988 E_long = -31750.2504 Press = 267.4351
Volume = 11018.0211
SHAKE stats (type/ave/delta) on step 1835000
2 0.95698 9.18021e-06
2 104.52 0.000649489
---------------- Step 1835000 ----- CPU = 17432.9557 (sec) ----------------
TotEng = -3293.0070 KinEng = 649.6134 Temp = 301.0108
PotEng = -3942.6204 E_bond = 0.4110 E_angle = 1.2443
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8665
E_coul = 27097.9045 E_long = -31748.0467 Press = -739.6704
Volume = 10862.2215
SHAKE stats (type/ave/delta) on step 1840000
2 0.956944 5.23668e-06
2 104.52 0.000412864
---------------- Step 1840000 ----- CPU = 17481.4920 (sec) ----------------
TotEng = -3229.8366 KinEng = 686.9269 Temp = 318.3007
PotEng = -3916.7635 E_bond = 0.8337 E_angle = 0.6952
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.1328
E_coul = 27102.1333 E_long = -31747.5587 Press = -137.8772
Volume = 10996.8884
SHAKE stats (type/ave/delta) on step 1845000
2 0.956994 7.70533e-06
2 104.52 0.000694298
---------------- Step 1845000 ----- CPU = 17529.4180 (sec) ----------------
TotEng = -3262.0435 KinEng = 669.6394 Temp = 310.2903
PotEng = -3931.6829 E_bond = 0.2799 E_angle = 2.6457
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2879
E_coul = 27099.1729 E_long = -31747.0693 Press = -558.0121
Volume = 10920.4692
SHAKE stats (type/ave/delta) on step 1850000
2 0.957028 5.41048e-06
2 104.52 0.000667842
---------------- Step 1850000 ----- CPU = 17576.6685 (sec) ----------------
TotEng = -3331.5548 KinEng = 627.1192 Temp = 290.5877
PotEng = -3958.6740 E_bond = 0.2633 E_angle = 1.7053
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7115
E_coul = 27040.4780 E_long = -31750.8321 Press = 126.3032
Volume = 10879.1102
SHAKE stats (type/ave/delta) on step 1855000
2 0.957058 5.41911e-06
2 104.52 0.000441614
---------------- Step 1855000 ----- CPU = 17624.4367 (sec) ----------------
TotEng = -3345.9467 KinEng = 634.2141 Temp = 293.8753
PotEng = -3980.1608 E_bond = 0.4085 E_angle = 1.2901
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 832.6473
E_coul = 26936.6253 E_long = -31751.1321 Press = 1607.1853
Volume = 10774.3907
SHAKE stats (type/ave/delta) on step 1860000
2 0.956991 1.03478e-05
2 104.52 0.000775298
---------------- Step 1860000 ----- CPU = 17672.5186 (sec) ----------------
TotEng = -3330.1585 KinEng = 641.4989 Temp = 297.2508
PotEng = -3971.6574 E_bond = 0.3196 E_angle = 3.3270
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.4872
E_coul = 26956.6014 E_long = -31751.3926 Press = 1679.9321
Volume = 10841.5308
SHAKE stats (type/ave/delta) on step 1865000
2 0.957018 9.25151e-06
2 104.52 0.000518742
---------------- Step 1865000 ----- CPU = 17720.1826 (sec) ----------------
TotEng = -3241.6151 KinEng = 661.4189 Temp = 306.4811
PotEng = -3903.0340 E_bond = 1.0296 E_angle = 3.8453
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.9270
E_coul = 27149.7583 E_long = -31747.5941 Press = -908.2741
Volume = 11150.3296
SHAKE stats (type/ave/delta) on step 1870000
2 0.956989 7.52495e-06
2 104.52 0.000555657
---------------- Step 1870000 ----- CPU = 17769.1901 (sec) ----------------
TotEng = -3242.4778 KinEng = 647.6245 Temp = 300.0892
PotEng = -3890.1023 E_bond = 0.5498 E_angle = 0.9332
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.0074
E_coul = 27188.9568 E_long = -31748.5495 Press = -1181.1208
Volume = 11158.5981
SHAKE stats (type/ave/delta) on step 1875000
2 0.956981 6.26729e-06
2 104.52 0.000588086
---------------- Step 1875000 ----- CPU = 17818.3703 (sec) ----------------
TotEng = -3266.8891 KinEng = 621.2403 Temp = 287.8636
PotEng = -3888.1294 E_bond = 0.3027 E_angle = 1.6760
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.0695
E_coul = 27156.2096 E_long = -31747.3872 Press = -436.4172
Volume = 10922.1027
SHAKE stats (type/ave/delta) on step 1880000
2 0.95703 6.63971e-06
2 104.52 0.000781721
---------------- Step 1880000 ----- CPU = 17864.2424 (sec) ----------------
TotEng = -3294.0889 KinEng = 622.7963 Temp = 288.5846
PotEng = -3916.8852 E_bond = 0.6381 E_angle = 2.4262
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4655
E_coul = 27061.3962 E_long = -31745.8113 Press = 671.5885
Volume = 10762.0882
SHAKE stats (type/ave/delta) on step 1885000
2 0.95693 9.03421e-06
2 104.52 0.000907257
---------------- Step 1885000 ----- CPU = 17909.6522 (sec) ----------------
TotEng = -3307.5771 KinEng = 637.7385 Temp = 295.5083
PotEng = -3945.3156 E_bond = 0.5084 E_angle = 2.2438
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.8933
E_coul = 26996.8627 E_long = -31751.8238 Press = 1194.9314
Volume = 11133.1582
SHAKE stats (type/ave/delta) on step 1890000
2 0.957025 7.4175e-06
2 104.52 0.00066564
---------------- Step 1890000 ----- CPU = 17954.5091 (sec) ----------------
TotEng = -3240.4298 KinEng = 668.5728 Temp = 309.7960
PotEng = -3909.0027 E_bond = 0.5319 E_angle = 2.5619
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6674
E_coul = 27078.0278 E_long = -31747.7917 Press = 556.0189
Volume = 10921.5065
SHAKE stats (type/ave/delta) on step 1895000
2 0.957034 1.19466e-05
2 104.52 0.00097535
---------------- Step 1895000 ----- CPU = 17999.4990 (sec) ----------------
TotEng = -3326.6861 KinEng = 634.4384 Temp = 293.9792
PotEng = -3961.1245 E_bond = 0.1713 E_angle = 1.1006
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7327
E_coul = 27000.9857 E_long = -31749.1148 Press = 1196.0336
Volume = 10645.6591
SHAKE stats (type/ave/delta) on step 1900000
2 0.957034 1.24478e-05
2 104.52 0.000897461
---------------- Step 1900000 ----- CPU = 18044.6522 (sec) ----------------
TotEng = -3239.3010 KinEng = 697.9023 Temp = 323.3864
PotEng = -3937.2033 E_bond = 0.8831 E_angle = 1.0282
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.2103
E_coul = 27068.0642 E_long = -31749.3890 Press = 36.0125
Volume = 11121.9286
SHAKE stats (type/ave/delta) on step 1905000
2 0.956975 4.52973e-06
2 104.52 0.000389187
---------------- Step 1905000 ----- CPU = 18091.5741 (sec) ----------------
TotEng = -3260.6272 KinEng = 674.5097 Temp = 312.5470
PotEng = -3935.1369 E_bond = 2.1539 E_angle = 1.0671
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4018
E_coul = 27078.9640 E_long = -31750.7236 Press = 216.9086
Volume = 10998.6536
SHAKE stats (type/ave/delta) on step 1910000
2 0.957026 9.9742e-06
2 104.52 0.000586233
---------------- Step 1910000 ----- CPU = 18138.8520 (sec) ----------------
TotEng = -3417.3651 KinEng = 601.9276 Temp = 278.9147
PotEng = -4019.2927 E_bond = 0.2698 E_angle = 2.9197
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5909
E_coul = 26952.8723 E_long = -31750.9453 Press = 295.6613
Volume = 10689.8262
SHAKE stats (type/ave/delta) on step 1915000
2 0.956985 5.37883e-06
2 104.52 0.000549334
---------------- Step 1915000 ----- CPU = 18185.5878 (sec) ----------------
TotEng = -3254.3251 KinEng = 672.4284 Temp = 311.5826
PotEng = -3926.7536 E_bond = 0.2940 E_angle = 0.4070
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0404
E_coul = 27083.6649 E_long = -31752.1599 Press = 401.4894
Volume = 10879.3753
SHAKE stats (type/ave/delta) on step 1920000
2 0.957025 1.61898e-05
2 104.52 0.00110062
---------------- Step 1920000 ----- CPU = 18232.4116 (sec) ----------------
TotEng = -3341.1011 KinEng = 625.9902 Temp = 290.0645
PotEng = -3967.0913 E_bond = 0.3944 E_angle = 2.1670
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.9077
E_coul = 27041.1878 E_long = -31747.7481 Press = -763.8650
Volume = 11170.6723
SHAKE stats (type/ave/delta) on step 1925000
2 0.956914 5.28371e-06
2 104.52 0.000391139
---------------- Step 1925000 ----- CPU = 18279.4666 (sec) ----------------
TotEng = -3285.5718 KinEng = 635.3428 Temp = 294.3983
PotEng = -3920.9146 E_bond = 0.1209 E_angle = 2.2458
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1898
E_coul = 27111.7529 E_long = -31751.2239 Press = -109.0280
Volume = 10924.7078
SHAKE stats (type/ave/delta) on step 1930000
2 0.957014 4.53313e-06
2 104.52 0.000479246
---------------- Step 1930000 ----- CPU = 18328.1103 (sec) ----------------
TotEng = -3296.8799 KinEng = 643.7853 Temp = 298.3102
PotEng = -3940.6652 E_bond = 0.7956 E_angle = 0.7532
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8859
E_coul = 27047.1291 E_long = -31751.2291 Press = 857.0773
Volume = 10560.4265
SHAKE stats (type/ave/delta) on step 1935000
2 0.957041 1.18176e-05
2 104.52 0.00159301
---------------- Step 1935000 ----- CPU = 18376.2626 (sec) ----------------
TotEng = -3230.7787 KinEng = 661.3625 Temp = 306.4550
PotEng = -3892.1413 E_bond = 0.2265 E_angle = 2.3255
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9690
E_coul = 27142.6969 E_long = -31750.3591 Press = -255.5311
Volume = 10940.8308
SHAKE stats (type/ave/delta) on step 1940000
2 0.957048 6.72563e-06
2 104.52 0.000565267
---------------- Step 1940000 ----- CPU = 18424.3004 (sec) ----------------
TotEng = -3321.0468 KinEng = 617.2479 Temp = 286.0137
PotEng = -3938.2948 E_bond = 0.0801 E_angle = 1.7500
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5590
E_coul = 27062.3778 E_long = -31747.0617 Press = 340.2120
Volume = 10860.1442
SHAKE stats (type/ave/delta) on step 1945000
2 0.956916 5.36824e-06
2 104.52 0.000429312
---------------- Step 1945000 ----- CPU = 18471.8353 (sec) ----------------
TotEng = -3289.9765 KinEng = 646.4698 Temp = 299.5542
PotEng = -3936.4463 E_bond = 0.3661 E_angle = 2.1288
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5327
E_coul = 27046.9168 E_long = -31749.3908 Press = 985.1292
Volume = 10801.3677
SHAKE stats (type/ave/delta) on step 1950000
2 0.957012 9.27986e-06
2 104.52 0.00100077
---------------- Step 1950000 ----- CPU = 18518.5888 (sec) ----------------
TotEng = -3312.6330 KinEng = 647.5653 Temp = 300.0618
PotEng = -3960.1982 E_bond = 1.0316 E_angle = 3.8407
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0986
E_coul = 27025.7606 E_long = -31746.9297 Press = 214.5777
Volume = 10866.3955
SHAKE stats (type/ave/delta) on step 1955000
2 0.957019 5.03313e-06
2 104.52 0.000444461
---------------- Step 1955000 ----- CPU = 18566.6427 (sec) ----------------
TotEng = -3299.6177 KinEng = 635.9300 Temp = 294.6703
PotEng = -3935.5476 E_bond = 0.3444 E_angle = 2.8173
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.3588
E_coul = 27115.9241 E_long = -31749.9923 Press = -719.9741
Volume = 10891.1775
SHAKE stats (type/ave/delta) on step 1960000
2 0.956975 6.86254e-06
2 104.52 0.000709852
---------------- Step 1960000 ----- CPU = 18615.3196 (sec) ----------------
TotEng = -3264.4478 KinEng = 649.5471 Temp = 300.9801
PotEng = -3913.9949 E_bond = 0.2355 E_angle = 2.2671
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8609
E_coul = 27085.8350 E_long = -31751.1933 Press = 613.8153
Volume = 10773.5984
SHAKE stats (type/ave/delta) on step 1965000
2 0.957 7.48116e-06
2 104.52 0.000459164
---------------- Step 1965000 ----- CPU = 18663.4934 (sec) ----------------
TotEng = -3322.9824 KinEng = 652.2888 Temp = 302.2505
PotEng = -3975.2712 E_bond = 0.3637 E_angle = 0.6665
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2514
E_coul = 27005.6733 E_long = -31748.2262 Press = -153.9879
Volume = 11231.0012
SHAKE stats (type/ave/delta) on step 1970000
2 0.957044 5.35292e-06
2 104.52 0.000422773
---------------- Step 1970000 ----- CPU = 18711.6174 (sec) ----------------
TotEng = -3317.1446 KinEng = 658.9019 Temp = 305.3148
PotEng = -3976.0465 E_bond = 0.4373 E_angle = 1.6908
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5361
E_coul = 26989.7209 E_long = -31747.4315 Press = 625.1350
Volume = 10975.2324
SHAKE stats (type/ave/delta) on step 1975000
2 0.956979 1.66328e-05
2 104.52 0.00145478
---------------- Step 1975000 ----- CPU = 18759.4249 (sec) ----------------
TotEng = -3290.4545 KinEng = 675.5816 Temp = 313.0437
PotEng = -3966.0360 E_bond = 0.3040 E_angle = 0.2237
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7670
E_coul = 27099.8929 E_long = -31750.2236 Press = -990.2472
Volume = 10785.3905
SHAKE stats (type/ave/delta) on step 1980000
2 0.957032 6.77974e-06
2 104.52 0.000521541
---------------- Step 1980000 ----- CPU = 18808.1025 (sec) ----------------
TotEng = -3292.0177 KinEng = 636.1412 Temp = 294.7682
PotEng = -3928.1589 E_bond = 0.7041 E_angle = 0.3963
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4336
E_coul = 27071.9242 E_long = -31749.6171 Press = 691.7816
Volume = 10899.3617
SHAKE stats (type/ave/delta) on step 1985000
2 0.956958 1.04752e-05
2 104.52 0.00072358
---------------- Step 1985000 ----- CPU = 18855.4614 (sec) ----------------
TotEng = -3348.1639 KinEng = 614.1750 Temp = 284.5898
PotEng = -3962.3389 E_bond = 0.4882 E_angle = 1.8857
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.1505
E_coul = 27082.9387 E_long = -31751.8020 Press = -843.4925
Volume = 10918.6511
SHAKE stats (type/ave/delta) on step 1990000
2 0.957032 8.47668e-06
2 104.52 0.000598888
---------------- Step 1990000 ----- CPU = 18902.8836 (sec) ----------------
TotEng = -3281.2545 KinEng = 612.1552 Temp = 283.6539
PotEng = -3893.4097 E_bond = 0.7230 E_angle = 2.8343
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.0068
E_coul = 27148.2189 E_long = -31750.1927 Press = -268.0338
Volume = 10956.8471
SHAKE stats (type/ave/delta) on step 1995000
2 0.956948 5.42179e-06
2 104.52 0.000437835
---------------- Step 1995000 ----- CPU = 18950.2487 (sec) ----------------
TotEng = -3299.6200 KinEng = 638.2410 Temp = 295.7412
PotEng = -3937.8611 E_bond = 1.4707 E_angle = 2.9914
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7229
E_coul = 27061.7749 E_long = -31746.8210 Press = -73.2093
Volume = 11009.5016
SHAKE stats (type/ave/delta) on step 2000000
2 0.95699 1.51915e-05
2 104.52 0.00126332
---------------- Step 2000000 ----- CPU = 18999.3153 (sec) ----------------
TotEng = -3312.1855 KinEng = 659.8600 Temp = 305.7588
PotEng = -3972.0455 E_bond = 0.5054 E_angle = 0.4477
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4284
E_coul = 27005.6492 E_long = -31750.0762 Press = 198.8465
Volume = 10960.6708
SHAKE stats (type/ave/delta) on step 2005000
2 0.956972 4.81901e-06
2 104.52 0.00044785
---------------- Step 2005000 ----- CPU = 19045.5510 (sec) ----------------
TotEng = -3315.4310 KinEng = 662.3425 Temp = 306.9091
PotEng = -3977.7735 E_bond = 0.4126 E_angle = 2.6680
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1100
E_coul = 26997.3730 E_long = -31749.3371 Press = 354.9497
Volume = 10969.8433
SHAKE stats (type/ave/delta) on step 2010000
2 0.957005 4.98282e-06
2 104.52 0.00045669
---------------- Step 2010000 ----- CPU = 19090.8825 (sec) ----------------
TotEng = -3223.9319 KinEng = 650.9050 Temp = 301.6093
PotEng = -3874.8369 E_bond = 1.3548 E_angle = 3.5441
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.6165
E_coul = 27180.9099 E_long = -31749.2621 Press = -401.9366
Volume = 11036.8142
SHAKE stats (type/ave/delta) on step 2015000
2 0.957013 5.52199e-06
2 104.52 0.000483286
---------------- Step 2015000 ----- CPU = 19134.9135 (sec) ----------------
TotEng = -3265.6689 KinEng = 640.3774 Temp = 296.7311
PotEng = -3906.0463 E_bond = 0.7239 E_angle = 3.5761
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4203
E_coul = 27084.3129 E_long = -31747.0796 Press = 459.1591
Volume = 10821.0179
SHAKE stats (type/ave/delta) on step 2020000
2 0.956982 5.6307e-06
2 104.52 0.000455085
---------------- Step 2020000 ----- CPU = 19180.0909 (sec) ----------------
TotEng = -3254.3339 KinEng = 670.0197 Temp = 310.4665
PotEng = -3924.3536 E_bond = 0.2799 E_angle = 3.0853
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.7483
E_coul = 27052.6744 E_long = -31752.1416 Press = 596.5823
Volume = 11100.4221
SHAKE stats (type/ave/delta) on step 2025000
2 0.956944 5.46685e-06
2 104.52 0.000457487
---------------- Step 2025000 ----- CPU = 19224.2382 (sec) ----------------
TotEng = -3306.3358 KinEng = 651.3049 Temp = 301.7946
PotEng = -3957.6407 E_bond = 0.5319 E_angle = 1.4870
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.5396
E_coul = 27100.8937 E_long = -31750.0929 Press = -1295.1560
Volume = 11012.2204
SHAKE stats (type/ave/delta) on step 2030000
2 0.957021 5.79639e-06
2 104.52 0.000519847
---------------- Step 2030000 ----- CPU = 19272.0985 (sec) ----------------
TotEng = -3356.0994 KinEng = 646.3956 Temp = 299.5198
PotEng = -4002.4950 E_bond = 0.6198 E_angle = 3.1997
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.3969
E_coul = 26918.3310 E_long = -31751.0423 Press = 1074.4721
Volume = 10896.7360
SHAKE stats (type/ave/delta) on step 2035000
2 0.956997 8.0871e-06
2 104.52 0.000486011
---------------- Step 2035000 ----- CPU = 19319.4700 (sec) ----------------
TotEng = -3283.6930 KinEng = 664.9383 Temp = 308.1119
PotEng = -3948.6313 E_bond = 0.1648 E_angle = 1.0473
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.9646
E_coul = 27102.8448 E_long = -31747.6527 Press = -860.3359
Volume = 10993.8365
SHAKE stats (type/ave/delta) on step 2040000
2 0.957004 5.48734e-06
2 104.52 0.000402634
---------------- Step 2040000 ----- CPU = 19367.8374 (sec) ----------------
TotEng = -3270.5053 KinEng = 644.8358 Temp = 298.7970
PotEng = -3915.3411 E_bond = 0.3213 E_angle = 2.9415
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.2402
E_coul = 27061.7328 E_long = -31748.5768 Press = 807.5451
Volume = 10975.5424
SHAKE stats (type/ave/delta) on step 2045000
2 0.957024 4.78206e-06
2 104.52 0.000402019
---------------- Step 2045000 ----- CPU = 19416.3951 (sec) ----------------
TotEng = -3362.7658 KinEng = 618.4778 Temp = 286.5835
PotEng = -3981.2436 E_bond = 0.6234 E_angle = 3.8269
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.9462
E_coul = 26981.4893 E_long = -31750.1294 Press = 684.2781
Volume = 10750.6229
SHAKE stats (type/ave/delta) on step 2050000
2 0.95702 7.24026e-06
2 104.52 0.00049241
---------------- Step 2050000 ----- CPU = 19464.4113 (sec) ----------------
TotEng = -3219.2016 KinEng = 657.4429 Temp = 304.6388
PotEng = -3876.6445 E_bond = 0.4701 E_angle = 2.6808
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.0792
E_coul = 27149.3526 E_long = -31749.2271 Press = 37.6203
Volume = 11113.1529
SHAKE stats (type/ave/delta) on step 2055000
2 0.956991 1.27803e-05
2 104.52 0.00104778
---------------- Step 2055000 ----- CPU = 19512.8296 (sec) ----------------
TotEng = -3277.5021 KinEng = 663.2581 Temp = 307.3333
PotEng = -3940.7602 E_bond = 0.5958 E_angle = 4.1604
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3036
E_coul = 27052.2441 E_long = -31748.0641 Press = 250.4280
Volume = 10955.4795
SHAKE stats (type/ave/delta) on step 2060000
2 0.956963 4.65807e-06
2 104.52 0.000448995
---------------- Step 2060000 ----- CPU = 19562.2920 (sec) ----------------
TotEng = -3313.8060 KinEng = 646.6873 Temp = 299.6549
PotEng = -3960.4933 E_bond = 3.2691 E_angle = 0.9772
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.4779
E_coul = 27103.1237 E_long = -31750.3413 Press = -994.2523
Volume = 10811.2935
SHAKE stats (type/ave/delta) on step 2065000
2 0.957076 7.45035e-06
2 104.52 0.00063027
---------------- Step 2065000 ----- CPU = 19612.3537 (sec) ----------------
TotEng = -3185.9372 KinEng = 679.3030 Temp = 314.7681
PotEng = -3865.2403 E_bond = 3.6925 E_angle = 3.9376
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.2010
E_coul = 27096.1164 E_long = -31748.1879 Press = 1080.7288
Volume = 11129.7454
SHAKE stats (type/ave/delta) on step 2070000
2 0.957072 5.00024e-06
2 104.52 0.000470071
---------------- Step 2070000 ----- CPU = 19660.9268 (sec) ----------------
TotEng = -3274.1188 KinEng = 635.2706 Temp = 294.3648
PotEng = -3909.3894 E_bond = 0.4512 E_angle = 4.1819
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.5995
E_coul = 27127.2629 E_long = -31748.8849 Press = -721.7157
Volume = 11163.5757
SHAKE stats (type/ave/delta) on step 2075000
2 0.957014 5.00103e-06
2 104.52 0.000455071
---------------- Step 2075000 ----- CPU = 19709.1179 (sec) ----------------
TotEng = -3300.3574 KinEng = 631.1050 Temp = 292.4346
PotEng = -3931.4624 E_bond = 1.4156 E_angle = 4.1653
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2420
E_coul = 27062.2815 E_long = -31749.5668 Press = -226.4093
Volume = 11153.7046
SHAKE stats (type/ave/delta) on step 2080000
2 0.956938 5.94824e-06
2 104.52 0.000577176
---------------- Step 2080000 ----- CPU = 19757.5786 (sec) ----------------
TotEng = -3308.9900 KinEng = 640.6522 Temp = 296.8585
PotEng = -3949.6422 E_bond = 1.2110 E_angle = 3.1604
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.5492
E_coul = 27097.0168 E_long = -31749.5797 Press = -1027.0672
Volume = 10861.9059
SHAKE stats (type/ave/delta) on step 2085000
2 0.957039 5.93167e-06
2 104.52 0.00059296
---------------- Step 2085000 ----- CPU = 19805.8262 (sec) ----------------
TotEng = -3315.3717 KinEng = 600.4642 Temp = 278.2366
PotEng = -3915.8358 E_bond = 0.8680 E_angle = 3.4417
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5701
E_coul = 27086.2704 E_long = -31746.9861 Press = -99.7561
Volume = 11102.6770
SHAKE stats (type/ave/delta) on step 2090000
2 0.957015 1.1761e-05
2 104.52 0.000904365
---------------- Step 2090000 ----- CPU = 19853.9295 (sec) ----------------
TotEng = -3310.4299 KinEng = 653.1801 Temp = 302.6635
PotEng = -3963.6100 E_bond = 4.1008 E_angle = 1.3293
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 832.6969
E_coul = 26948.5487 E_long = -31750.2857 Press = 1014.4048
Volume = 10951.4377
SHAKE stats (type/ave/delta) on step 2095000
2 0.957025 8.92623e-06
2 104.52 0.000763324
---------------- Step 2095000 ----- CPU = 19902.0316 (sec) ----------------
TotEng = -3250.0565 KinEng = 646.6673 Temp = 299.6457
PotEng = -3896.7238 E_bond = 1.5581 E_angle = 1.3354
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.4046
E_coul = 27118.9509 E_long = -31750.9728 Press = 298.6112
Volume = 10764.4254
SHAKE stats (type/ave/delta) on step 2100000
2 0.956968 5.57451e-06
2 104.52 0.000507274
---------------- Step 2100000 ----- CPU = 19951.1947 (sec) ----------------
TotEng = -3355.0570 KinEng = 640.7288 Temp = 296.8940
PotEng = -3995.7858 E_bond = 0.7320 E_angle = 2.1050
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2359
E_coul = 26980.6622 E_long = -31752.5210 Press = 479.2453
Volume = 10787.3774
SHAKE stats (type/ave/delta) on step 2105000
2 0.956992 7.19246e-06
2 104.52 0.000639865
---------------- Step 2105000 ----- CPU = 20000.3256 (sec) ----------------
TotEng = -3249.3159 KinEng = 662.1177 Temp = 306.8049
PotEng = -3911.4336 E_bond = 0.6346 E_angle = 2.1401
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8892
E_coul = 27151.8938 E_long = -31749.9913 Press = -677.0694
Volume = 10871.4889
SHAKE stats (type/ave/delta) on step 2110000
2 0.956979 8.04325e-06
2 104.52 0.000485947
---------------- Step 2110000 ----- CPU = 20049.7255 (sec) ----------------
TotEng = -3238.7346 KinEng = 677.8803 Temp = 314.1088
PotEng = -3916.6149 E_bond = 0.9286 E_angle = 2.5507
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8307
E_coul = 27111.8039 E_long = -31750.7288 Press = -167.7388
Volume = 10927.1757
SHAKE stats (type/ave/delta) on step 2115000
2 0.957023 6.74505e-06
2 104.52 0.000397278
---------------- Step 2115000 ----- CPU = 20098.2398 (sec) ----------------
TotEng = -3296.6729 KinEng = 611.4535 Temp = 283.3287
PotEng = -3908.1265 E_bond = 0.6814 E_angle = 4.4918
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.9944
E_coul = 27051.1398 E_long = -31747.4339 Press = 222.1425
Volume = 11497.5618
SHAKE stats (type/ave/delta) on step 2120000
2 0.956992 6.48721e-06
2 104.52 0.000470883
---------------- Step 2120000 ----- CPU = 20146.1253 (sec) ----------------
TotEng = -3265.2454 KinEng = 657.6453 Temp = 304.7325
PotEng = -3922.8907 E_bond = 0.0402 E_angle = 3.8920
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2004
E_coul = 27107.3416 E_long = -31749.3649 Press = -401.5862
Volume = 10955.8349
SHAKE stats (type/ave/delta) on step 2125000
2 0.957007 9.83156e-06
2 104.52 0.00103234
---------------- Step 2125000 ----- CPU = 20194.7640 (sec) ----------------
TotEng = -3319.4131 KinEng = 629.6700 Temp = 291.7696
PotEng = -3949.0831 E_bond = 1.2264 E_angle = 1.6573
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.6328
E_coul = 27127.9330 E_long = -31751.5325 Press = -1816.1260
Volume = 11160.3537
SHAKE stats (type/ave/delta) on step 2130000
2 0.956985 5.68507e-06
2 104.52 0.000485991
---------------- Step 2130000 ----- CPU = 20240.1562 (sec) ----------------
TotEng = -3303.8522 KinEng = 640.6518 Temp = 296.8583
PotEng = -3944.5040 E_bond = 0.0747 E_angle = 3.5374
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7067
E_coul = 27116.0473 E_long = -31749.8701 Press = -1289.5416
Volume = 11143.5823
SHAKE stats (type/ave/delta) on step 2135000
2 0.957003 4.59442e-06
2 104.52 0.000446306
---------------- Step 2135000 ----- CPU = 20285.5667 (sec) ----------------
TotEng = -3235.7460 KinEng = 668.2646 Temp = 309.6532
PotEng = -3904.0106 E_bond = 0.8714 E_angle = 1.2754
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7384
E_coul = 27104.4313 E_long = -31743.3271 Press = -335.7353
Volume = 11363.4134
SHAKE stats (type/ave/delta) on step 2140000
2 0.956979 7.48563e-06
2 104.52 0.00054707
---------------- Step 2140000 ----- CPU = 20331.1693 (sec) ----------------
TotEng = -3329.8839 KinEng = 633.5215 Temp = 293.5543
PotEng = -3963.4053 E_bond = 1.0639 E_angle = 0.4948
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7491
E_coul = 27079.7973 E_long = -31750.5104 Press = -707.6386
Volume = 10995.5117
SHAKE stats (type/ave/delta) on step 2145000
2 0.956986 1.47621e-05
2 104.52 0.00108846
---------------- Step 2145000 ----- CPU = 20376.0280 (sec) ----------------
TotEng = -3318.1541 KinEng = 647.7454 Temp = 300.1452
PotEng = -3965.8994 E_bond = 0.3313 E_angle = 0.5889
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.8010
E_coul = 27085.7609 E_long = -31752.3816 Press = -1143.6831
Volume = 11029.0016
SHAKE stats (type/ave/delta) on step 2150000
2 0.957022 4.49796e-06
2 104.52 0.000428102
---------------- Step 2150000 ----- CPU = 20422.0677 (sec) ----------------
TotEng = -3264.7506 KinEng = 645.7141 Temp = 299.2040
PotEng = -3910.4647 E_bond = 0.9422 E_angle = 1.4230
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1591
E_coul = 27134.8416 E_long = -31749.8306 Press = 72.5162
Volume = 10733.1026
SHAKE stats (type/ave/delta) on step 2155000
2 0.956972 5.53598e-06
2 104.52 0.000426622
---------------- Step 2155000 ----- CPU = 20472.1847 (sec) ----------------
TotEng = -3310.4657 KinEng = 642.1353 Temp = 297.5457
PotEng = -3952.6011 E_bond = 1.2302 E_angle = 1.4593
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7038
E_coul = 26994.0551 E_long = -31747.0495 Press = 1094.7665
Volume = 10857.5946
SHAKE stats (type/ave/delta) on step 2160000
2 0.957041 7.77914e-06
2 104.52 0.00065923
---------------- Step 2160000 ----- CPU = 20520.7816 (sec) ----------------
TotEng = -3198.9490 KinEng = 682.8693 Temp = 316.4206
PotEng = -3881.8183 E_bond = 1.0867 E_angle = 1.8478
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6718
E_coul = 27140.8613 E_long = -31749.2859 Press = 660.2839
Volume = 10868.3346
SHAKE stats (type/ave/delta) on step 2165000
2 0.956998 5.06907e-06
2 104.52 0.000530322
---------------- Step 2165000 ----- CPU = 20568.7310 (sec) ----------------
TotEng = -3232.5697 KinEng = 698.2520 Temp = 323.5484
PotEng = -3930.8217 E_bond = 1.2444 E_angle = 0.2792
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3217
E_coul = 27090.8802 E_long = -31752.5472 Press = -92.0292
Volume = 10875.7368
SHAKE stats (type/ave/delta) on step 2170000
2 0.956968 5.59794e-06
2 104.52 0.000561625
---------------- Step 2170000 ----- CPU = 20617.6970 (sec) ----------------
TotEng = -3350.1431 KinEng = 603.8812 Temp = 279.8199
PotEng = -3954.0243 E_bond = 0.8691 E_angle = 1.3099
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9612
E_coul = 27038.0753 E_long = -31747.2398 Press = 358.1933
Volume = 10825.8693
SHAKE stats (type/ave/delta) on step 2175000
2 0.95696 9.042e-06
2 104.52 0.000555236
---------------- Step 2175000 ----- CPU = 20665.8951 (sec) ----------------
TotEng = -3277.8672 KinEng = 677.1844 Temp = 313.7864
PotEng = -3955.0515 E_bond = 0.8752 E_angle = 1.1412
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.8477
E_coul = 27013.5380 E_long = -31748.4536 Press = 1204.4454
Volume = 10541.6384
SHAKE stats (type/ave/delta) on step 2180000
2 0.95701 4.82091e-06
2 104.52 0.000448561
---------------- Step 2180000 ----- CPU = 20714.3023 (sec) ----------------
TotEng = -3241.8128 KinEng = 677.0518 Temp = 313.7249
PotEng = -3918.8646 E_bond = 0.0674 E_angle = 2.1524
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9236
E_coul = 27093.7541 E_long = -31749.7622 Press = 16.0341
Volume = 11119.1692
SHAKE stats (type/ave/delta) on step 2185000
2 0.957007 5.17087e-06
2 104.52 0.00043996
---------------- Step 2185000 ----- CPU = 20761.5276 (sec) ----------------
TotEng = -3245.9791 KinEng = 658.4399 Temp = 305.1008
PotEng = -3904.4190 E_bond = 0.4374 E_angle = 0.7015
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1544
E_coul = 27129.3150 E_long = -31751.0273 Press = -402.9106
Volume = 11093.8371
SHAKE stats (type/ave/delta) on step 2190000
2 0.957025 7.75078e-06
2 104.52 0.000487734
---------------- Step 2190000 ----- CPU = 20810.9083 (sec) ----------------
TotEng = -3290.9850 KinEng = 656.5267 Temp = 304.2142
PotEng = -3947.5118 E_bond = 1.7530 E_angle = 1.7738
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5024
E_coul = 27068.5072 E_long = -31753.0482 Press = -405.6302
Volume = 10919.3948
SHAKE stats (type/ave/delta) on step 2195000
2 0.957021 9.02522e-06
2 104.52 0.000665054
---------------- Step 2195000 ----- CPU = 20859.2506 (sec) ----------------
TotEng = -3270.8817 KinEng = 635.0591 Temp = 294.2668
PotEng = -3905.9408 E_bond = 1.0870 E_angle = 2.2334
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1360
E_coul = 27107.8009 E_long = -31749.1981 Press = -45.5620
Volume = 11202.5170
SHAKE stats (type/ave/delta) on step 2200000
2 0.956949 6.50246e-06
2 104.52 0.000460879
---------------- Step 2200000 ----- CPU = 20907.6819 (sec) ----------------
TotEng = -3299.6870 KinEng = 617.3288 Temp = 286.0511
PotEng = -3917.0159 E_bond = 0.2932 E_angle = 2.5559
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4639
E_coul = 27081.1548 E_long = -31749.4837 Press = 424.7526
Volume = 10700.9069
SHAKE stats (type/ave/delta) on step 2205000
2 0.957061 5.72889e-06
2 104.52 0.000501597
---------------- Step 2205000 ----- CPU = 20956.7849 (sec) ----------------
TotEng = -3289.2995 KinEng = 658.1421 Temp = 304.9628
PotEng = -3947.4417 E_bond = 0.2943 E_angle = 2.4510
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.7337
E_coul = 27052.2951 E_long = -31749.2158 Press = -246.1784
Volume = 11034.5484
SHAKE stats (type/ave/delta) on step 2210000
2 0.956956 7.61713e-06
2 104.52 0.000878668
---------------- Step 2210000 ----- CPU = 21005.0838 (sec) ----------------
TotEng = -3276.8062 KinEng = 654.4797 Temp = 303.2657
PotEng = -3931.2859 E_bond = 1.1229 E_angle = 2.8478
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7642
E_coul = 27077.0708 E_long = -31747.0916 Press = -325.2708
Volume = 11125.6999
SHAKE stats (type/ave/delta) on step 2215000
2 0.956996 6.14484e-06
2 104.52 0.000417666
---------------- Step 2215000 ----- CPU = 21053.2023 (sec) ----------------
TotEng = -3246.8440 KinEng = 671.9424 Temp = 311.3574
PotEng = -3918.7865 E_bond = 0.3569 E_angle = 1.5332
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.6362
E_coul = 27029.5243 E_long = -31746.8371 Press = 1308.2379
Volume = 10879.5598
SHAKE stats (type/ave/delta) on step 2220000
2 0.956977 4.24535e-06
2 104.52 0.00032791
---------------- Step 2220000 ----- CPU = 21102.4143 (sec) ----------------
TotEng = -3330.8337 KinEng = 639.4614 Temp = 296.3067
PotEng = -3970.2952 E_bond = 1.0811 E_angle = 2.8836
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3041
E_coul = 27040.9828 E_long = -31751.5468 Press = -385.8755
Volume = 11017.7383
SHAKE stats (type/ave/delta) on step 2225000
2 0.956986 4.92448e-06
2 104.52 0.000435074
---------------- Step 2225000 ----- CPU = 21151.7364 (sec) ----------------
TotEng = -3343.8604 KinEng = 648.9081 Temp = 300.6840
PotEng = -3992.7685 E_bond = 0.5479 E_angle = 1.8196
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8646
E_coul = 27059.0013 E_long = -31749.0019 Press = -1021.2603
Volume = 10829.6627
SHAKE stats (type/ave/delta) on step 2230000
2 0.957008 1.31506e-05
2 104.52 0.000709872
---------------- Step 2230000 ----- CPU = 21200.8888 (sec) ----------------
TotEng = -3255.0702 KinEng = 690.3929 Temp = 319.9068
PotEng = -3945.4631 E_bond = 0.3874 E_angle = 0.6201
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7614
E_coul = 27086.9870 E_long = -31752.2190 Press = -413.1927
Volume = 11074.3463
SHAKE stats (type/ave/delta) on step 2235000
2 0.957072 1.29491e-05
2 104.52 0.000884765
---------------- Step 2235000 ----- CPU = 21249.0871 (sec) ----------------
TotEng = -3261.9746 KinEng = 687.9286 Temp = 318.7649
PotEng = -3949.9031 E_bond = 0.4085 E_angle = 2.6425
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4348
E_coul = 27029.0583 E_long = -31746.4472 Press = 481.2959
Volume = 10877.7146
SHAKE stats (type/ave/delta) on step 2240000
2 0.957029 7.25499e-06
2 104.52 0.000604548
---------------- Step 2240000 ----- CPU = 21298.0616 (sec) ----------------
TotEng = -3270.6216 KinEng = 633.6692 Temp = 293.6228
PotEng = -3904.2908 E_bond = 0.9059 E_angle = 3.1780
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0809
E_coul = 27083.2663 E_long = -31747.7220 Press = 799.9147
Volume = 10844.8051
SHAKE stats (type/ave/delta) on step 2245000
2 0.957025 1.06029e-05
2 104.52 0.00113009
---------------- Step 2245000 ----- CPU = 21346.4447 (sec) ----------------
TotEng = -3249.7690 KinEng = 665.2636 Temp = 308.2626
PotEng = -3915.0326 E_bond = 0.4809 E_angle = 1.3486
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3449
E_coul = 27060.9404 E_long = -31748.1474 Press = 611.7114
Volume = 11047.0175
SHAKE stats (type/ave/delta) on step 2250000
2 0.957049 6.54436e-06
2 104.52 0.000501138
---------------- Step 2250000 ----- CPU = 21395.7594 (sec) ----------------
TotEng = -3283.6262 KinEng = 654.0990 Temp = 303.0893
PotEng = -3937.7252 E_bond = 0.2009 E_angle = 3.5014
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4653
E_coul = 27072.1381 E_long = -31749.0309 Press = 575.1226
Volume = 10530.9106
SHAKE stats (type/ave/delta) on step 2255000
2 0.957024 1.76029e-05
2 104.52 0.00119322
---------------- Step 2255000 ----- CPU = 21442.5519 (sec) ----------------
TotEng = -3261.7187 KinEng = 662.3022 Temp = 306.8904
PotEng = -3924.0209 E_bond = 1.1273 E_angle = 2.7053
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3431
E_coul = 27079.2625 E_long = -31752.4591 Press = 15.0344
Volume = 10989.0512
SHAKE stats (type/ave/delta) on step 2260000
2 0.957034 7.99974e-06
2 104.52 0.000816583
---------------- Step 2260000 ----- CPU = 21488.3141 (sec) ----------------
TotEng = -3308.6191 KinEng = 644.9198 Temp = 298.8360
PotEng = -3953.5389 E_bond = 0.6704 E_angle = 1.6415
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9923
E_coul = 27060.6885 E_long = -31749.5317 Press = -498.1059
Volume = 11229.4396
SHAKE stats (type/ave/delta) on step 2265000
2 0.956973 9.34484e-06
2 104.52 0.000890248
---------------- Step 2265000 ----- CPU = 21533.1687 (sec) ----------------
TotEng = -3310.9961 KinEng = 622.2906 Temp = 288.3503
PotEng = -3933.2867 E_bond = 0.8036 E_angle = 3.1817
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.9034
E_coul = 27126.9563 E_long = -31752.1317 Press = -960.6389
Volume = 10962.8942
SHAKE stats (type/ave/delta) on step 2270000
2 0.95703 9.05621e-06
2 104.52 0.000662743
---------------- Step 2270000 ----- CPU = 21578.2034 (sec) ----------------
TotEng = -3330.1531 KinEng = 628.9695 Temp = 291.4451
PotEng = -3959.1226 E_bond = 0.6081 E_angle = 2.9871
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9239
E_coul = 27021.3028 E_long = -31747.9445 Press = 428.9566
Volume = 10773.2136
SHAKE stats (type/ave/delta) on step 2275000
2 0.957008 1.3486e-05
2 104.52 0.001247
---------------- Step 2275000 ----- CPU = 21623.9735 (sec) ----------------
TotEng = -3292.6465 KinEng = 652.3471 Temp = 302.2775
PotEng = -3944.9937 E_bond = 1.2562 E_angle = 2.5471
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7628
E_coul = 27084.0750 E_long = -31751.6347 Press = -412.9969
Volume = 10863.5925
SHAKE stats (type/ave/delta) on step 2280000
2 0.957023 1.2251e-05
2 104.52 0.00114746
---------------- Step 2280000 ----- CPU = 21673.3225 (sec) ----------------
TotEng = -3272.9657 KinEng = 616.8711 Temp = 285.8391
PotEng = -3889.8369 E_bond = 1.4109 E_angle = 1.9277
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2239
E_coul = 27089.8872 E_long = -31749.2866 Press = 1039.2696
Volume = 10934.0866
SHAKE stats (type/ave/delta) on step 2285000
2 0.956998 9.35463e-06
2 104.52 0.000778887
---------------- Step 2285000 ----- CPU = 21721.5342 (sec) ----------------
TotEng = -3322.1169 KinEng = 627.7848 Temp = 290.8961
PotEng = -3949.9016 E_bond = 0.6848 E_angle = 1.1051
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.5039
E_coul = 27049.0555 E_long = -31750.2511 Press = -103.1288
Volume = 11049.5124
SHAKE stats (type/ave/delta) on step 2290000
2 0.957014 1.49044e-05
2 104.52 0.00159849
---------------- Step 2290000 ----- CPU = 21769.8172 (sec) ----------------
TotEng = -3224.4940 KinEng = 676.3753 Temp = 313.4115
PotEng = -3900.8693 E_bond = 0.6845 E_angle = 1.0619
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.7816
E_coul = 27145.3785 E_long = -31749.7758 Press = -365.1926
Volume = 10877.2844
SHAKE stats (type/ave/delta) on step 2295000
2 0.956967 7.95413e-06
2 104.52 0.00065781
---------------- Step 2295000 ----- CPU = 21817.9791 (sec) ----------------
TotEng = -3276.4496 KinEng = 666.9166 Temp = 309.0286
PotEng = -3943.3662 E_bond = 0.9031 E_angle = 3.0767
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7005
E_coul = 27042.6211 E_long = -31750.6675 Press = -60.3773
Volume = 11224.5919
SHAKE stats (type/ave/delta) on step 2300000
2 0.957012 6.62285e-06
2 104.52 0.000403593
---------------- Step 2300000 ----- CPU = 21866.5837 (sec) ----------------
TotEng = -3288.0702 KinEng = 655.1902 Temp = 303.5949
PotEng = -3943.2603 E_bond = 0.5104 E_angle = 0.6626
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1550
E_coul = 27048.2836 E_long = -31749.8719 Press = -100.4661
Volume = 11235.6532
SHAKE stats (type/ave/delta) on step 2305000
2 0.957076 1.38959e-05
2 104.52 0.00104026
---------------- Step 2305000 ----- CPU = 21914.7036 (sec) ----------------
TotEng = -3294.7395 KinEng = 614.6107 Temp = 284.7916
PotEng = -3909.3502 E_bond = 0.2151 E_angle = 0.4565
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 676.5182
E_coul = 27163.0846 E_long = -31749.6247 Press = -1196.8302
Volume = 11084.7284
SHAKE stats (type/ave/delta) on step 2310000
2 0.957046 1.58593e-05
2 104.52 0.000704905
---------------- Step 2310000 ----- CPU = 21962.7821 (sec) ----------------
TotEng = -3301.1375 KinEng = 664.9749 Temp = 308.1289
PotEng = -3966.1125 E_bond = 0.8216 E_angle = 2.1526
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5781
E_coul = 27070.6264 E_long = -31752.2911 Press = -1022.3121
Volume = 11150.9367
SHAKE stats (type/ave/delta) on step 2315000
2 0.956989 5.4331e-06
2 104.52 0.000387576
---------------- Step 2315000 ----- CPU = 22011.3698 (sec) ----------------
TotEng = -3326.9520 KinEng = 653.5806 Temp = 302.8491
PotEng = -3980.5326 E_bond = 0.7985 E_angle = 1.9812
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8137
E_coul = 27022.7398 E_long = -31750.8658 Press = -172.3448
Volume = 10877.9995
SHAKE stats (type/ave/delta) on step 2320000
2 0.956985 1.22184e-05
2 104.52 0.000785871
---------------- Step 2320000 ----- CPU = 22059.6803 (sec) ----------------
TotEng = -3307.8678 KinEng = 662.0607 Temp = 306.7785
PotEng = -3969.9285 E_bond = 0.6173 E_angle = 2.2590
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9882
E_coul = 27005.6140 E_long = -31751.4071 Press = 1073.4311
Volume = 10727.1128
SHAKE stats (type/ave/delta) on step 2325000
2 0.956971 6.11614e-06
2 104.52 0.000393295
---------------- Step 2325000 ----- CPU = 22108.1711 (sec) ----------------
TotEng = -3290.1110 KinEng = 626.5065 Temp = 290.3038
PotEng = -3916.6176 E_bond = 1.5794 E_angle = 2.7724
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.6090
E_coul = 27072.8326 E_long = -31750.4110 Press = 970.3803
Volume = 10755.5907
SHAKE stats (type/ave/delta) on step 2330000
2 0.956945 8.01595e-06
2 104.52 0.000628956
---------------- Step 2330000 ----- CPU = 22156.3988 (sec) ----------------
TotEng = -3278.4137 KinEng = 671.1378 Temp = 310.9845
PotEng = -3949.5514 E_bond = 0.3874 E_angle = 3.4577
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9373
E_coul = 27077.4321 E_long = -31749.7659 Press = 210.8414
Volume = 10757.1809
SHAKE stats (type/ave/delta) on step 2335000
2 0.957017 9.22393e-06
2 104.52 0.000987536
---------------- Step 2335000 ----- CPU = 22204.6895 (sec) ----------------
TotEng = -3274.0332 KinEng = 647.5252 Temp = 300.0432
PotEng = -3921.5584 E_bond = 2.5374 E_angle = 2.0308
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1464
E_coul = 27084.0510 E_long = -31749.3239 Press = -308.9288
Volume = 11034.4656
SHAKE stats (type/ave/delta) on step 2340000
2 0.957054 5.51876e-06
2 104.52 0.000518674
---------------- Step 2340000 ----- CPU = 22251.9965 (sec) ----------------
TotEng = -3354.8462 KinEng = 640.8249 Temp = 296.9385
PotEng = -3995.6711 E_bond = 0.2377 E_angle = 1.7770
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7094
E_coul = 26979.3791 E_long = -31749.7742 Press = 328.1134
Volume = 10935.6076
SHAKE stats (type/ave/delta) on step 2345000
2 0.957043 8.6266e-06
2 104.52 0.000832706
---------------- Step 2345000 ----- CPU = 22299.3675 (sec) ----------------
TotEng = -3288.0436 KinEng = 637.8744 Temp = 295.5713
PotEng = -3925.9180 E_bond = 0.3780 E_angle = 1.8505
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0345
E_coul = 27064.9599 E_long = -31752.1409 Press = 706.6197
Volume = 10858.6183
SHAKE stats (type/ave/delta) on step 2350000
2 0.957022 8.30878e-06
2 104.52 0.000528334
---------------- Step 2350000 ----- CPU = 22347.2281 (sec) ----------------
TotEng = -3264.9854 KinEng = 662.9225 Temp = 307.1779
PotEng = -3927.9079 E_bond = 1.7998 E_angle = 1.0355
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.8637
E_coul = 27101.6329 E_long = -31749.2398 Press = 91.6337
Volume = 10746.2150
SHAKE stats (type/ave/delta) on step 2355000
2 0.957014 6.75011e-06
2 104.52 0.000449236
---------------- Step 2355000 ----- CPU = 22395.9338 (sec) ----------------
TotEng = -3280.3785 KinEng = 684.4233 Temp = 317.1406
PotEng = -3964.8018 E_bond = 0.5225 E_angle = 0.6336
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1348
E_coul = 27052.8329 E_long = -31750.9256 Press = -56.1047
Volume = 10839.9048
SHAKE stats (type/ave/delta) on step 2360000
2 0.957053 4.62359e-06
2 104.52 0.000415855
---------------- Step 2360000 ----- CPU = 22445.6945 (sec) ----------------
TotEng = -3297.7462 KinEng = 636.2459 Temp = 294.8167
PotEng = -3933.9921 E_bond = 0.9341 E_angle = 0.4095
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.1242
E_coul = 27064.4852 E_long = -31749.9453 Press = 189.0864
Volume = 10898.9556
SHAKE stats (type/ave/delta) on step 2365000
2 0.957045 4.93353e-06
2 104.52 0.000454876
---------------- Step 2365000 ----- CPU = 22494.6514 (sec) ----------------
TotEng = -3380.9102 KinEng = 626.2392 Temp = 290.1800
PotEng = -4007.1495 E_bond = 0.7184 E_angle = 1.7619
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.9444
E_coul = 26919.9761 E_long = -31748.5502 Press = 1226.0160
Volume = 10824.4859
SHAKE stats (type/ave/delta) on step 2370000
2 0.956991 8.86343e-06
2 104.52 0.000555219
---------------- Step 2370000 ----- CPU = 22543.2637 (sec) ----------------
TotEng = -3312.6861 KinEng = 679.9614 Temp = 315.0731
PotEng = -3992.6475 E_bond = 0.7010 E_angle = 2.5269
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.9619
E_coul = 26990.8017 E_long = -31749.6390 Press = -122.4562
Volume = 10985.8275
SHAKE stats (type/ave/delta) on step 2375000
2 0.957002 8.92326e-06
2 104.52 0.000605333
---------------- Step 2375000 ----- CPU = 22591.9469 (sec) ----------------
TotEng = -3308.7274 KinEng = 650.6720 Temp = 301.5014
PotEng = -3959.3994 E_bond = 1.6787 E_angle = 0.5555
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.0968
E_coul = 27082.5411 E_long = -31750.2714 Press = -1241.2993
Volume = 11272.1438
SHAKE stats (type/ave/delta) on step 2380000
2 0.957073 8.94709e-06
2 104.52 0.000894749
---------------- Step 2380000 ----- CPU = 22637.8632 (sec) ----------------
TotEng = -3292.7829 KinEng = 665.0050 Temp = 308.1428
PotEng = -3957.7879 E_bond = 0.6319 E_angle = 1.4076
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7779
E_coul = 27063.3492 E_long = -31749.9544 Press = -621.1908
Volume = 11068.2992
SHAKE stats (type/ave/delta) on step 2385000
2 0.956988 4.33623e-06
2 104.52 0.000397163
---------------- Step 2385000 ----- CPU = 22683.1455 (sec) ----------------
TotEng = -3323.2581 KinEng = 639.5980 Temp = 296.3700
PotEng = -3962.8561 E_bond = 0.3195 E_angle = 0.7349
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3681
E_coul = 27034.5383 E_long = -31749.8169 Press = 492.1591
Volume = 10726.6757
SHAKE stats (type/ave/delta) on step 2390000
2 0.957023 5.16435e-06
2 104.52 0.000363741
---------------- Step 2390000 ----- CPU = 22728.0668 (sec) ----------------
TotEng = -3290.0734 KinEng = 636.2236 Temp = 294.8064
PotEng = -3926.2970 E_bond = 0.5602 E_angle = 0.7283
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2075
E_coul = 27098.9968 E_long = -31747.7898 Press = -292.1767
Volume = 10942.2337
SHAKE stats (type/ave/delta) on step 2395000
2 0.957026 7.72182e-06
2 104.52 0.00076305
---------------- Step 2395000 ----- CPU = 22773.6534 (sec) ----------------
TotEng = -3335.8984 KinEng = 617.3518 Temp = 286.0618
PotEng = -3953.2501 E_bond = 0.2595 E_angle = 0.7678
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1853
E_coul = 27066.3494 E_long = -31752.8122 Press = -376.6781
Volume = 10969.1022
SHAKE stats (type/ave/delta) on step 2400000
2 0.956989 4.48522e-06
2 104.52 0.000414509
---------------- Step 2400000 ----- CPU = 22819.9239 (sec) ----------------
TotEng = -3252.7709 KinEng = 649.5916 Temp = 301.0007
PotEng = -3902.3625 E_bond = 0.3424 E_angle = 0.8732
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4885
E_coul = 27137.6973 E_long = -31749.7639 Press = -228.3125
Volume = 10940.2258
SHAKE stats (type/ave/delta) on step 2405000
2 0.956971 4.48778e-06
2 104.52 0.000434366
---------------- Step 2405000 ----- CPU = 22868.1590 (sec) ----------------
TotEng = -3290.6329 KinEng = 616.9622 Temp = 285.8812
PotEng = -3907.5950 E_bond = 0.2698 E_angle = 0.9534
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.0447
E_coul = 27137.2980 E_long = -31748.1609 Press = -831.9729
Volume = 11148.3676
SHAKE stats (type/ave/delta) on step 2410000
2 0.956968 1.16773e-05
2 104.52 0.000878683
---------------- Step 2410000 ----- CPU = 22916.0252 (sec) ----------------
TotEng = -3222.4981 KinEng = 699.8631 Temp = 324.2950
PotEng = -3922.3612 E_bond = 0.3079 E_angle = 0.7174
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.6893
E_coul = 27127.1811 E_long = -31748.2569 Press = -616.4025
Volume = 10846.2886
SHAKE stats (type/ave/delta) on step 2415000
2 0.956973 9.39784e-06
2 104.52 0.000644122
---------------- Step 2415000 ----- CPU = 22965.1204 (sec) ----------------
TotEng = -3306.9717 KinEng = 645.2562 Temp = 298.9918
PotEng = -3952.2279 E_bond = 0.5168 E_angle = 1.2420
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.5386
E_coul = 27093.3872 E_long = -31749.9124 Press = -223.3787
Volume = 10703.4174
SHAKE stats (type/ave/delta) on step 2420000
2 0.957035 9.14256e-06
2 104.52 0.000639617
---------------- Step 2420000 ----- CPU = 23013.8261 (sec) ----------------
TotEng = -3311.4674 KinEng = 638.2788 Temp = 295.7587
PotEng = -3949.7462 E_bond = 0.9927 E_angle = 0.6740
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.1686
E_coul = 27091.2079 E_long = -31748.7894 Press = -541.6857
Volume = 10961.4083
SHAKE stats (type/ave/delta) on step 2425000
2 0.957026 8.73849e-06
2 104.52 0.000636041
---------------- Step 2425000 ----- CPU = 23062.0642 (sec) ----------------
TotEng = -3261.8238 KinEng = 670.8671 Temp = 310.8591
PotEng = -3932.6909 E_bond = 0.2350 E_angle = 1.2087
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9213
E_coul = 27117.0285 E_long = -31749.0843 Press = -1024.8874
Volume = 11198.8713
SHAKE stats (type/ave/delta) on step 2430000
2 0.956938 7.21057e-06
2 104.52 0.000497308
---------------- Step 2430000 ----- CPU = 23110.0901 (sec) ----------------
TotEng = -3337.7136 KinEng = 636.1301 Temp = 294.7631
PotEng = -3973.8437 E_bond = 0.3447 E_angle = 0.9327
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6494
E_coul = 27010.5660 E_long = -31752.3365 Press = 157.9080
Volume = 11027.9594
SHAKE stats (type/ave/delta) on step 2435000
2 0.957031 4.22645e-06
2 104.52 0.000460096
---------------- Step 2435000 ----- CPU = 23157.7434 (sec) ----------------
TotEng = -3325.8102 KinEng = 639.0030 Temp = 296.0943
PotEng = -3964.8132 E_bond = 1.2497 E_angle = 1.7877
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.5183
E_coul = 27091.4000 E_long = -31751.7689 Press = -1320.7226
Volume = 10892.0877
SHAKE stats (type/ave/delta) on step 2440000
2 0.957043 7.2278e-06
2 104.52 0.000553034
---------------- Step 2440000 ----- CPU = 23206.3241 (sec) ----------------
TotEng = -3285.9047 KinEng = 631.5154 Temp = 292.6248
PotEng = -3917.4201 E_bond = 0.4492 E_angle = 0.8824
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5198
E_coul = 27119.6236 E_long = -31751.8951 Press = -153.0633
Volume = 10882.7436
SHAKE stats (type/ave/delta) on step 2445000
2 0.956977 4.85279e-06
2 104.52 0.000495841
---------------- Step 2445000 ----- CPU = 23254.8105 (sec) ----------------
TotEng = -3309.0560 KinEng = 666.8189 Temp = 308.9833
PotEng = -3975.8749 E_bond = 0.4073 E_angle = 0.5544
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2013
E_coul = 27010.6720 E_long = -31751.7100 Press = 417.7118
Volume = 10990.9047
SHAKE stats (type/ave/delta) on step 2450000
2 0.956961 7.12788e-06
2 104.52 0.000591963
---------------- Step 2450000 ----- CPU = 23302.9709 (sec) ----------------
TotEng = -3307.5338 KinEng = 644.6466 Temp = 298.7093
PotEng = -3952.1804 E_bond = 0.3326 E_angle = 0.5487
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7122
E_coul = 27079.0101 E_long = -31746.7841 Press = -598.1241
Volume = 11044.5523
SHAKE stats (type/ave/delta) on step 2455000
2 0.957029 9.3557e-06
2 104.52 0.000878606
---------------- Step 2455000 ----- CPU = 23350.8857 (sec) ----------------
TotEng = -3287.6797 KinEng = 627.6508 Temp = 290.8340
PotEng = -3915.3305 E_bond = 0.5272 E_angle = 1.1429
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4671
E_coul = 27107.2300 E_long = -31750.6978 Press = 360.7939
Volume = 10757.2486
SHAKE stats (type/ave/delta) on step 2460000
2 0.956965 7.09362e-06
2 104.52 0.000582307
---------------- Step 2460000 ----- CPU = 23398.8530 (sec) ----------------
TotEng = -3252.5441 KinEng = 621.6115 Temp = 288.0356
PotEng = -3874.1557 E_bond = 0.3811 E_angle = 0.5920
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2625
E_coul = 27169.5157 E_long = -31748.9069 Press = 3.7600
Volume = 10905.6966
SHAKE stats (type/ave/delta) on step 2465000
2 0.95702 1.14175e-05
2 104.52 0.00104548
---------------- Step 2465000 ----- CPU = 23446.6480 (sec) ----------------
TotEng = -3269.0892 KinEng = 647.6988 Temp = 300.1236
PotEng = -3916.7880 E_bond = 0.3473 E_angle = 0.7781
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.8565
E_coul = 27150.4617 E_long = -31748.2315 Press = -914.9083
Volume = 10832.2209
SHAKE stats (type/ave/delta) on step 2470000
2 0.957013 9.47494e-06
2 104.52 0.00113296
---------------- Step 2470000 ----- CPU = 23494.8064 (sec) ----------------
TotEng = -3271.8208 KinEng = 675.1550 Temp = 312.8460
PotEng = -3946.9758 E_bond = 0.1228 E_angle = 0.2916
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0956
E_coul = 27039.7862 E_long = -31750.2720 Press = 454.4339
Volume = 10885.9897
SHAKE stats (type/ave/delta) on step 2475000
2 0.956926 6.63633e-06
2 104.52 0.000800878
---------------- Step 2475000 ----- CPU = 23542.7358 (sec) ----------------
TotEng = -3300.9091 KinEng = 619.1975 Temp = 286.9170
PotEng = -3920.1065 E_bond = 0.2241 E_angle = 0.8894
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0115
E_coul = 27101.4821 E_long = -31749.7137 Press = 186.2021
Volume = 10815.2244
SHAKE stats (type/ave/delta) on step 2480000
2 0.95699 7.08005e-06
2 104.52 0.000602574
---------------- Step 2480000 ----- CPU = 23591.0826 (sec) ----------------
TotEng = -3285.8390 KinEng = 660.9036 Temp = 306.2424
PotEng = -3946.7426 E_bond = 0.7742 E_angle = 1.3501
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.6028
E_coul = 27130.9217 E_long = -31752.3914 Press = -1862.7304
Volume = 11332.8434
SHAKE stats (type/ave/delta) on step 2485000
2 0.956988 9.62542e-06
2 104.52 0.000858215
---------------- Step 2485000 ----- CPU = 23638.4431 (sec) ----------------
TotEng = -3241.3635 KinEng = 684.8946 Temp = 317.3590
PotEng = -3926.2580 E_bond = 1.4585 E_angle = 1.3814
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6902
E_coul = 27067.3595 E_long = -31749.1478 Press = -33.9387
Volume = 11222.4102
SHAKE stats (type/ave/delta) on step 2490000
2 0.957036 5.7971e-06
2 104.52 0.000365024
---------------- Step 2490000 ----- CPU = 23686.2637 (sec) ----------------
TotEng = -3282.9669 KinEng = 672.9889 Temp = 311.8423
PotEng = -3955.9559 E_bond = 0.1371 E_angle = 1.2827
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2892
E_coul = 27057.5679 E_long = -31748.2327 Press = -79.1517
Volume = 10980.0508
SHAKE stats (type/ave/delta) on step 2495000
2 0.957001 9.58475e-06
2 104.52 0.000949648
---------------- Step 2495000 ----- CPU = 23732.4621 (sec) ----------------
TotEng = -3263.4726 KinEng = 665.4927 Temp = 308.3688
PotEng = -3928.9653 E_bond = 0.3093 E_angle = 0.9469
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6288
E_coul = 27081.0375 E_long = -31747.8878 Press = 86.6812
Volume = 11147.2974
SHAKE stats (type/ave/delta) on step 2500000
2 0.957022 6.4808e-06
2 104.52 0.000410855
---------------- Step 2500000 ----- CPU = 23779.6866 (sec) ----------------
TotEng = -3314.3311 KinEng = 634.9193 Temp = 294.2020
PotEng = -3949.2503 E_bond = 0.3017 E_angle = 1.4576
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7465
E_coul = 27093.6027 E_long = -31751.3588 Press = -685.9212
Volume = 10984.5641
Loop time of 23779.7 on 6 procs for 2500000 steps with 1085 atoms
Pair time (%) = 17737.7 (74.5917)
Bond time (%) = 2.85544 (0.0120079)
Kspce time (%) = 2801.04 (11.7791)
Neigh time (%) = 653.762 (2.74924)
Comm time (%) = 907.084 (3.81453)
Outpt time (%) = 0.0963084 (0.000405003)
Other time (%) = 1677.19 (7.05304)
Nlocal: 180.833 ave 188 max 172 min
Histogram: 1 0 0 2 0 0 1 0 0 2
Nghost: 5053.83 ave 5092 max 5026 min
Histogram: 1 2 0 1 0 0 0 1 0 1
Neighs: 68653.7 ave 72070 max 65812 min
Histogram: 1 0 1 1 0 1 1 0 0 1
Total # of neighbors = 411922
Ave neighs/atom = 379.652
Ave special neighs/atom = 2.00922
Neighbor list builds = 198252
Dangerous builds = 23287
# write_restart restart.*.lmp
write_data data.*.lmp
PPPM initialization ...
G vector (1/distance) = 0.285652
grid = 15 15 15
stencil order = 5
estimated absolute RMS force accuracy = 0.014586
estimated relative force accuracy = 4.39253e-05
using double precision FFTs
3d grid and FFT values/proc = 3696 675
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