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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 0.0 # C4H Ow
pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # C4H Hw
pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 0.0 # H Ow
pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # 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 = 548.4796 KinEng = 647.4319 Temp = 300.0000
PotEng = -98.9523 E_bond = 0.0000 E_angle = 0.1685
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -203.1677
E_coul = 29920.5812 E_long = -29816.5343 Press = 1377.9650
Volume = 19438.0383
SHAKE stats (type/ave/delta) on step 5000
2 0.956968 4.77628e-06
2 104.52 0.000366538
---------------- Step 5000 ----- CPU = 42.2769 (sec) ----------------
TotEng = -3261.6530 KinEng = 675.4307 Temp = 312.9738
PotEng = -3937.0837 E_bond = 0.0236 E_angle = 0.3781
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.8532
E_coul = 25375.4347 E_long = -30014.7734 Press = -888.2693
Volume = 11066.8588
SHAKE stats (type/ave/delta) on step 10000
2 0.957012 1.18919e-05
2 104.52 0.00072573
---------------- Step 10000 ----- CPU = 88.2123 (sec) ----------------
TotEng = -3350.2405 KinEng = 632.1568 Temp = 292.9220
PotEng = -3982.3973 E_bond = 0.1222 E_angle = 0.2802
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9283
E_coul = 25235.0410 E_long = -30015.7690 Press = 860.1290
Volume = 10823.1490
SHAKE stats (type/ave/delta) on step 15000
2 0.957028 5.94589e-06
2 104.52 0.000452914
---------------- Step 15000 ----- CPU = 133.6248 (sec) ----------------
TotEng = -3253.3514 KinEng = 658.5546 Temp = 305.1539
PotEng = -3911.9059 E_bond = 0.1628 E_angle = 0.2740
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8094
E_coul = 25338.6631 E_long = -30013.8153 Press = 965.2953
Volume = 10852.2681
SHAKE stats (type/ave/delta) on step 20000
2 0.95701 7.89244e-06
2 104.52 0.000606133
---------------- Step 20000 ----- CPU = 180.7964 (sec) ----------------
TotEng = -3335.3868 KinEng = 640.8566 Temp = 296.9532
PotEng = -3976.2434 E_bond = 0.1646 E_angle = 0.3530
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.3216
E_coul = 25251.4611 E_long = -30016.5438 Press = 991.0030
Volume = 10827.2117
SHAKE stats (type/ave/delta) on step 25000
2 0.956982 4.95943e-06
2 104.52 0.000416774
---------------- Step 25000 ----- CPU = 227.1977 (sec) ----------------
TotEng = -3285.7314 KinEng = 646.3870 Temp = 299.5158
PotEng = -3932.1184 E_bond = 0.0967 E_angle = 0.4742
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4949
E_coul = 25343.9098 E_long = -30015.0940 Press = 241.6040
Volume = 10872.6141
SHAKE stats (type/ave/delta) on step 30000
2 0.957056 5.61182e-06
2 104.52 0.000408936
---------------- Step 30000 ----- CPU = 272.8836 (sec) ----------------
TotEng = -3318.8395 KinEng = 648.4176 Temp = 300.4567
PotEng = -3967.2570 E_bond = 0.1351 E_angle = 0.5602
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8163
E_coul = 25324.0564 E_long = -30017.8250 Press = -265.2656
Volume = 10781.4914
SHAKE stats (type/ave/delta) on step 35000
2 0.956985 8.2853e-06
2 104.52 0.000556762
---------------- Step 35000 ----- CPU = 318.6148 (sec) ----------------
TotEng = -3299.5940 KinEng = 660.3016 Temp = 305.9634
PotEng = -3959.8956 E_bond = 0.3736 E_angle = 1.7534
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1063
E_coul = 25324.1309 E_long = -30015.2598 Press = -158.5254
Volume = 10876.2249
SHAKE stats (type/ave/delta) on step 40000
2 0.957031 6.43591e-06
2 104.52 0.000614817
---------------- Step 40000 ----- CPU = 364.2919 (sec) ----------------
TotEng = -3299.9588 KinEng = 667.8986 Temp = 309.4836
PotEng = -3967.8574 E_bond = 1.4133 E_angle = 2.0654
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4264
E_coul = 25295.6354 E_long = -30016.3980 Press = 589.5396
Volume = 10735.8951
SHAKE stats (type/ave/delta) on step 45000
2 0.956983 6.58241e-06
2 104.52 0.000493721
---------------- Step 45000 ----- CPU = 410.1968 (sec) ----------------
TotEng = -3254.7978 KinEng = 649.1467 Temp = 300.7946
PotEng = -3903.9444 E_bond = 0.1729 E_angle = 3.7133
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.7228
E_coul = 25407.0641 E_long = -30015.6174 Press = -714.6113
Volume = 11080.9641
SHAKE stats (type/ave/delta) on step 50000
2 0.956917 7.18125e-06
2 104.52 0.000555664
---------------- Step 50000 ----- CPU = 455.7746 (sec) ----------------
TotEng = -3219.8680 KinEng = 652.5554 Temp = 302.3740
PotEng = -3872.4234 E_bond = 0.7415 E_angle = 3.6026
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7208
E_coul = 25451.5357 E_long = -30014.0240 Press = -283.5741
Volume = 11062.7961
SHAKE stats (type/ave/delta) on step 55000
2 0.95703 8.65925e-06
2 104.52 0.000682672
---------------- Step 55000 ----- CPU = 502.5155 (sec) ----------------
TotEng = -3241.4708 KinEng = 656.6128 Temp = 304.2541
PotEng = -3898.0836 E_bond = 0.1563 E_angle = 2.9743
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.7689
E_coul = 25444.1233 E_long = -30013.1064 Press = -847.7078
Volume = 10862.9815
SHAKE stats (type/ave/delta) on step 60000
2 0.957024 6.999e-06
2 104.52 0.000467865
---------------- Step 60000 ----- CPU = 548.1857 (sec) ----------------
TotEng = -3323.3213 KinEng = 657.6342 Temp = 304.7274
PotEng = -3980.9555 E_bond = 0.1265 E_angle = 1.3334
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3079
E_coul = 25304.1427 E_long = -30015.8659 Press = -382.3928
Volume = 10833.4955
SHAKE stats (type/ave/delta) on step 65000
2 0.957017 6.16431e-06
2 104.52 0.000698347
---------------- Step 65000 ----- CPU = 593.8617 (sec) ----------------
TotEng = -3269.5237 KinEng = 652.6305 Temp = 302.4089
PotEng = -3922.1543 E_bond = 0.5510 E_angle = 2.3685
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 650.1288
E_coul = 25437.7283 E_long = -30012.9309 Press = -1838.8479
Volume = 11019.4740
SHAKE stats (type/ave/delta) on step 70000
2 0.956962 8.47486e-06
2 104.52 0.00072569
---------------- Step 70000 ----- CPU = 640.0453 (sec) ----------------
TotEng = -3250.4962 KinEng = 679.0148 Temp = 314.6345
PotEng = -3929.5110 E_bond = 0.6351 E_angle = 2.1948
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9926
E_coul = 25342.1330 E_long = -30016.4665 Press = 127.8404
Volume = 10892.6747
SHAKE stats (type/ave/delta) on step 75000
2 0.956984 5.3197e-06
2 104.52 0.000491953
---------------- Step 75000 ----- CPU = 686.5123 (sec) ----------------
TotEng = -3245.1295 KinEng = 647.0642 Temp = 299.8296
PotEng = -3892.1938 E_bond = 0.9918 E_angle = 2.0617
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2054
E_coul = 25344.9247 E_long = -30015.3773 Press = 749.8880
Volume = 11036.5014
SHAKE stats (type/ave/delta) on step 80000
2 0.956989 1.10749e-05
2 104.52 0.00095038
---------------- Step 80000 ----- CPU = 731.8046 (sec) ----------------
TotEng = -3277.7092 KinEng = 659.0808 Temp = 305.3977
PotEng = -3936.7900 E_bond = 0.0622 E_angle = 1.2634
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1695
E_coul = 25324.8367 E_long = -30016.1219 Press = 690.7946
Volume = 10661.6681
SHAKE stats (type/ave/delta) on step 85000
2 0.95696 1.4632e-05
2 104.52 0.0014576
---------------- Step 85000 ----- CPU = 777.5935 (sec) ----------------
TotEng = -3350.1970 KinEng = 644.9031 Temp = 298.8282
PotEng = -3995.1001 E_bond = 0.2619 E_angle = 1.7342
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6592
E_coul = 25291.9437 E_long = -30015.6990 Press = -603.0925
Volume = 10883.9729
SHAKE stats (type/ave/delta) on step 90000
2 0.957015 9.01738e-06
2 104.52 0.000584204
---------------- Step 90000 ----- CPU = 823.6037 (sec) ----------------
TotEng = -3250.1864 KinEng = 667.9152 Temp = 309.4913
PotEng = -3918.1017 E_bond = 0.6827 E_angle = 1.8989
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9144
E_coul = 25359.0232 E_long = -30013.6208 Press = -22.5886
Volume = 10875.0529
SHAKE stats (type/ave/delta) on step 95000
2 0.956966 4.45216e-06
2 104.52 0.000468467
---------------- Step 95000 ----- CPU = 868.3451 (sec) ----------------
TotEng = -3226.5749 KinEng = 686.4924 Temp = 318.0994
PotEng = -3913.0673 E_bond = 0.4594 E_angle = 2.3576
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.7521
E_coul = 25394.0058 E_long = -30017.6422 Press = -590.0308
Volume = 11164.9080
SHAKE stats (type/ave/delta) on step 100000
2 0.956965 3.84316e-06
2 104.52 0.000419589
---------------- Step 100000 ----- CPU = 914.0204 (sec) ----------------
TotEng = -3299.4886 KinEng = 661.1259 Temp = 306.3454
PotEng = -3960.6145 E_bond = 0.2970 E_angle = 0.7014
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5829
E_coul = 25335.0081 E_long = -30014.2040 Press = -590.0463
Volume = 10966.0304
SHAKE stats (type/ave/delta) on step 105000
2 0.957028 7.13879e-06
2 104.52 0.000586686
---------------- Step 105000 ----- CPU = 959.5495 (sec) ----------------
TotEng = -3289.9948 KinEng = 651.9836 Temp = 302.1091
PotEng = -3941.9784 E_bond = 0.2471 E_angle = 1.3715
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.8860
E_coul = 25369.5967 E_long = -30014.0797 Press = -995.6877
Volume = 11013.3668
SHAKE stats (type/ave/delta) on step 110000
2 0.956939 1.04553e-05
2 104.52 0.000977278
---------------- Step 110000 ----- CPU = 1005.9892 (sec) ----------------
TotEng = -3276.5970 KinEng = 618.5929 Temp = 286.6369
PotEng = -3895.1899 E_bond = 0.5222 E_angle = 1.5001
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.2747
E_coul = 25446.0002 E_long = -30012.4870 Press = -1065.9462
Volume = 10924.4868
SHAKE stats (type/ave/delta) on step 115000
2 0.957031 6.35306e-06
2 104.52 0.000479819
---------------- Step 115000 ----- CPU = 1052.5881 (sec) ----------------
TotEng = -3248.7233 KinEng = 697.8955 Temp = 323.3833
PotEng = -3946.6188 E_bond = 0.3911 E_angle = 1.4356
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6401
E_coul = 25354.7831 E_long = -30015.8687 Press = -529.9856
Volume = 10997.6645
SHAKE stats (type/ave/delta) on step 120000
2 0.957048 9.35823e-06
2 104.52 0.000786696
---------------- Step 120000 ----- CPU = 1098.3726 (sec) ----------------
TotEng = -3261.9928 KinEng = 660.3334 Temp = 305.9781
PotEng = -3922.3262 E_bond = 0.2038 E_angle = 3.0592
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5641
E_coul = 25346.7929 E_long = -30013.9463 Press = 366.9393
Volume = 10792.0763
SHAKE stats (type/ave/delta) on step 125000
2 0.95703 7.14548e-06
2 104.52 0.00059386
---------------- Step 125000 ----- CPU = 1144.3526 (sec) ----------------
TotEng = -3210.8530 KinEng = 637.6372 Temp = 295.4614
PotEng = -3848.4902 E_bond = 0.2314 E_angle = 0.9520
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7914
E_coul = 25481.9392 E_long = -30015.4041 Press = -753.9689
Volume = 11195.2292
SHAKE stats (type/ave/delta) on step 130000
2 0.956987 9.4431e-06
2 104.52 0.00107295
---------------- Step 130000 ----- CPU = 1190.7503 (sec) ----------------
TotEng = -3237.1189 KinEng = 656.3368 Temp = 304.1262
PotEng = -3893.4557 E_bond = 0.2412 E_angle = 1.0955
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 658.1563
E_coul = 25458.0023 E_long = -30010.9510 Press = -1170.2654
Volume = 11004.7570
SHAKE stats (type/ave/delta) on step 135000
2 0.95709 1.22165e-05
2 104.52 0.000883651
---------------- Step 135000 ----- CPU = 1236.6124 (sec) ----------------
TotEng = -3336.2683 KinEng = 658.5569 Temp = 305.1549
PotEng = -3994.8251 E_bond = 0.3943 E_angle = 2.3077
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5759
E_coul = 25258.9883 E_long = -30014.0914 Press = -110.7044
Volume = 10907.1110
SHAKE stats (type/ave/delta) on step 140000
2 0.956975 4.83107e-06
2 104.52 0.000488248
---------------- Step 140000 ----- CPU = 1282.2805 (sec) ----------------
TotEng = -3235.3660 KinEng = 691.1155 Temp = 320.2416
PotEng = -3926.4815 E_bond = 0.2526 E_angle = 1.8747
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.5012
E_coul = 25263.9340 E_long = -30013.0441 Press = 1745.9023
Volume = 10890.7152
SHAKE stats (type/ave/delta) on step 145000
2 0.957001 5.22341e-06
2 104.52 0.000565075
---------------- Step 145000 ----- CPU = 1327.2427 (sec) ----------------
TotEng = -3231.9934 KinEng = 698.3624 Temp = 323.5996
PotEng = -3930.3558 E_bond = 0.1289 E_angle = 1.0878
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9974
E_coul = 25335.5893 E_long = -30014.1591 Press = 217.9036
Volume = 10984.8547
SHAKE stats (type/ave/delta) on step 150000
2 0.95702 9.01208e-06
2 104.52 0.000792029
---------------- Step 150000 ----- CPU = 1373.3829 (sec) ----------------
TotEng = -3284.2033 KinEng = 640.6539 Temp = 296.8593
PotEng = -3924.8572 E_bond = 0.6905 E_angle = 1.6019
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3551
E_coul = 25366.9114 E_long = -30013.4161 Press = -634.8505
Volume = 11002.5408
SHAKE stats (type/ave/delta) on step 155000
2 0.956992 4.88837e-06
2 104.52 0.000498395
---------------- Step 155000 ----- CPU = 1420.3029 (sec) ----------------
TotEng = -3285.0607 KinEng = 645.7119 Temp = 299.2030
PotEng = -3930.7726 E_bond = 0.3269 E_angle = 0.8991
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0374
E_coul = 25364.1352 E_long = -30013.1713 Press = -319.9065
Volume = 11022.1151
SHAKE stats (type/ave/delta) on step 160000
2 0.957014 4.36225e-06
2 104.52 0.000430434
---------------- Step 160000 ----- CPU = 1465.7328 (sec) ----------------
TotEng = -3284.8686 KinEng = 669.9561 Temp = 310.4370
PotEng = -3954.8247 E_bond = 0.0605 E_angle = 1.0846
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3307
E_coul = 25322.8929 E_long = -30013.1935 Press = -177.1609
Volume = 10939.6940
SHAKE stats (type/ave/delta) on step 165000
2 0.957006 9.67824e-06
2 104.52 0.000706776
---------------- Step 165000 ----- CPU = 1510.3093 (sec) ----------------
TotEng = -3255.4074 KinEng = 675.8542 Temp = 313.1700
PotEng = -3931.2616 E_bond = 0.7014 E_angle = 0.7025
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6234
E_coul = 25358.6859 E_long = -30013.9748 Press = 352.9565
Volume = 10747.7812
SHAKE stats (type/ave/delta) on step 170000
2 0.956965 4.77626e-06
2 104.52 0.000401707
---------------- Step 170000 ----- CPU = 1555.3861 (sec) ----------------
TotEng = -3258.2644 KinEng = 651.7962 Temp = 302.0223
PotEng = -3910.0606 E_bond = 0.2779 E_angle = 0.8190
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.7077
E_coul = 25416.4394 E_long = -30014.3046 Press = -785.8779
Volume = 10943.2420
SHAKE stats (type/ave/delta) on step 175000
2 0.957002 6.06603e-06
2 104.52 0.000487489
---------------- Step 175000 ----- CPU = 1600.6773 (sec) ----------------
TotEng = -3324.2215 KinEng = 622.2995 Temp = 288.3544
PotEng = -3946.5210 E_bond = 0.0541 E_angle = 0.5692
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.3517
E_coul = 25358.9376 E_long = -30016.4335 Press = -1174.3802
Volume = 11130.0495
SHAKE stats (type/ave/delta) on step 180000
2 0.956991 5.44625e-06
2 104.52 0.000423557
---------------- Step 180000 ----- CPU = 1645.9018 (sec) ----------------
TotEng = -3279.6857 KinEng = 612.0161 Temp = 283.5894
PotEng = -3891.7018 E_bond = 0.3323 E_angle = 1.2392
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.1119
E_coul = 25443.6203 E_long = -30015.0055 Press = -862.1657
Volume = 10980.6252
SHAKE stats (type/ave/delta) on step 185000
2 0.957017 9.48599e-06
2 104.52 0.000701994
---------------- Step 185000 ----- CPU = 1691.0521 (sec) ----------------
TotEng = -3308.2799 KinEng = 595.0199 Temp = 275.7139
PotEng = -3903.2998 E_bond = 0.0753 E_angle = 0.6889
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2358
E_coul = 25359.3732 E_long = -30013.6730 Press = 626.3829
Volume = 10787.3922
SHAKE stats (type/ave/delta) on step 190000
2 0.956959 7.6424e-06
2 104.52 0.000681996
---------------- Step 190000 ----- CPU = 1736.8226 (sec) ----------------
TotEng = -3264.3621 KinEng = 639.0031 Temp = 296.0944
PotEng = -3903.3653 E_bond = 0.3424 E_angle = 0.7981
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5881
E_coul = 25413.3057 E_long = -30014.3996 Press = -1002.1916
Volume = 11292.6496
SHAKE stats (type/ave/delta) on step 195000
2 0.956987 8.1644e-06
2 104.52 0.000452502
---------------- Step 195000 ----- CPU = 1782.5105 (sec) ----------------
TotEng = -3354.7260 KinEng = 612.9352 Temp = 284.0153
PotEng = -3967.6612 E_bond = 0.1625 E_angle = 0.9645
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.8442
E_coul = 25345.5221 E_long = -30014.1546 Press = -973.5914
Volume = 10844.9906
SHAKE stats (type/ave/delta) on step 200000
2 0.957033 5.12299e-06
2 104.52 0.000421499
---------------- Step 200000 ----- CPU = 1828.0561 (sec) ----------------
TotEng = -3281.1087 KinEng = 623.0758 Temp = 288.7141
PotEng = -3904.1845 E_bond = 0.0715 E_angle = 1.0939
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.0582
E_coul = 25408.0308 E_long = -30011.4389 Press = -776.5805
Volume = 11038.7545
SHAKE stats (type/ave/delta) on step 205000
2 0.956978 4.55978e-06
2 104.52 0.000385713
---------------- Step 205000 ----- CPU = 1874.2735 (sec) ----------------
TotEng = -3246.6011 KinEng = 653.5378 Temp = 302.8293
PotEng = -3900.1389 E_bond = 0.1694 E_angle = 0.3307
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.5200
E_coul = 25418.0968 E_long = -30016.2558 Press = -887.2637
Volume = 11157.0520
SHAKE stats (type/ave/delta) on step 210000
2 0.956977 8.03622e-06
2 104.52 0.000924772
---------------- Step 210000 ----- CPU = 1920.3043 (sec) ----------------
TotEng = -3281.4669 KinEng = 656.1145 Temp = 304.0232
PotEng = -3937.5814 E_bond = 0.0614 E_angle = 0.8318
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7740
E_coul = 25361.3307 E_long = -30017.5793 Press = -207.5765
Volume = 10847.7256
SHAKE stats (type/ave/delta) on step 215000
2 0.956961 7.12639e-06
2 104.52 0.000831357
---------------- Step 215000 ----- CPU = 1966.0145 (sec) ----------------
TotEng = -3274.7630 KinEng = 668.5510 Temp = 309.7859
PotEng = -3943.3140 E_bond = 0.0993 E_angle = 0.7566
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.4783
E_coul = 25360.1714 E_long = -30015.8195 Press = -695.5255
Volume = 11073.6289
SHAKE stats (type/ave/delta) on step 220000
2 0.956965 6.03075e-06
2 104.52 0.000521382
---------------- Step 220000 ----- CPU = 2010.9260 (sec) ----------------
TotEng = -3306.4196 KinEng = 630.5215 Temp = 292.1642
PotEng = -3936.9411 E_bond = 0.0255 E_angle = 0.8214
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3053
E_coul = 25378.5302 E_long = -30015.6236 Press = -520.5682
Volume = 10764.0966
SHAKE stats (type/ave/delta) on step 225000
2 0.957029 7.01426e-06
2 104.52 0.000511497
---------------- Step 225000 ----- CPU = 2055.4542 (sec) ----------------
TotEng = -3278.6329 KinEng = 639.6705 Temp = 296.4036
PotEng = -3918.3035 E_bond = 0.0866 E_angle = 1.1566
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0165
E_coul = 25347.6505 E_long = -30012.2136 Press = 148.7011
Volume = 11048.8413
SHAKE stats (type/ave/delta) on step 230000
2 0.957002 5.67262e-06
2 104.52 0.000425866
---------------- Step 230000 ----- CPU = 2101.2546 (sec) ----------------
TotEng = -3308.3905 KinEng = 656.9594 Temp = 304.4147
PotEng = -3965.3499 E_bond = 0.1041 E_angle = 0.7477
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.8971
E_coul = 25257.7179 E_long = -30018.8167 Press = 1053.1112
Volume = 11021.7748
SHAKE stats (type/ave/delta) on step 235000
2 0.956992 8.51553e-06
2 104.52 0.000522681
---------------- Step 235000 ----- CPU = 2147.1847 (sec) ----------------
TotEng = -3322.2716 KinEng = 637.1935 Temp = 295.2558
PotEng = -3959.4651 E_bond = 0.0684 E_angle = 0.5009
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1126
E_coul = 25287.7069 E_long = -30015.8540 Press = 715.3348
Volume = 10905.8659
SHAKE stats (type/ave/delta) on step 240000
2 0.956997 5.34547e-06
2 104.52 0.000507774
---------------- Step 240000 ----- CPU = 2191.9163 (sec) ----------------
TotEng = -3322.1988 KinEng = 680.2343 Temp = 315.1996
PotEng = -4002.4330 E_bond = 0.1115 E_angle = 1.4446
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.1362
E_coul = 25270.8471 E_long = -30015.9723 Press = -480.3050
Volume = 10834.3737
SHAKE stats (type/ave/delta) on step 245000
2 0.957023 7.16271e-06
2 104.52 0.000613841
---------------- Step 245000 ----- CPU = 2238.1185 (sec) ----------------
TotEng = -3216.6028 KinEng = 660.4428 Temp = 306.0288
PotEng = -3877.0455 E_bond = 0.3660 E_angle = 1.1907
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.8242
E_coul = 25439.8159 E_long = -30014.2423 Press = -192.2300
Volume = 10954.1892
SHAKE stats (type/ave/delta) on step 250000
2 0.956956 1.56888e-05
2 104.52 0.00115842
---------------- Step 250000 ----- CPU = 2284.6057 (sec) ----------------
TotEng = -3317.8720 KinEng = 637.0838 Temp = 295.2050
PotEng = -3954.9558 E_bond = 0.0376 E_angle = 0.9403
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.4157
E_coul = 25346.8154 E_long = -30016.1649 Press = -587.3899
Volume = 10951.7519
Loop time of 2284.61 on 6 procs for 250000 steps with 1085 atoms
Pair time (%) = 1704.81 (74.6216)
Bond time (%) = 0.277084 (0.0121283)
Kspce time (%) = 262.656 (11.4968)
Neigh time (%) = 65.8276 (2.88135)
Comm time (%) = 86.2444 (3.77502)
Outpt time (%) = 0.00291228 (0.000127474)
Other time (%) = 164.789 (7.21302)
Nlocal: 180.833 ave 190 max 172 min
Histogram: 1 0 1 1 0 0 1 1 0 1
Nghost: 5066.83 ave 5116 max 5044 min
Histogram: 2 0 3 0 0 0 0 0 0 1
Neighs: 68886.7 ave 71528 max 66314 min
Histogram: 2 0 0 1 0 0 1 0 1 1
Total # of neighbors = 413320
Ave neighs/atom = 380.94
Ave special neighs/atom = 2.00922
Neighbor list builds = 19934
Dangerous builds = 2476
reset_timestep 0
variable lambda equal ramp(0.0,1.0)
fix fADAPT all adapt/fep 125000 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda after yes
variable dlambda equal 0.002
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 fdti01.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) = 0.28573
grid = 15 15 15
stencil order = 5
estimated absolute RMS force accuracy = 0.0145422
estimated relative force accuracy = 4.37936e-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 0.956956 1.56888e-05
2 104.52 0.00115842
Memory usage per processor = 7.2998 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = -3317.7893 KinEng = 637.0838 Temp = 295.2050
PotEng = -3954.8731 E_bond = 0.0376 E_angle = 0.9403
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.4157
E_coul = 27068.4151 E_long = -31737.6818 Press = -586.0302
Volume = 10951.7519
SHAKE stats (type/ave/delta) on step 5000
2 0.957022 5.18487e-06
2 104.52 0.000397825
---------------- Step 5000 ----- CPU = 45.4275 (sec) ----------------
TotEng = -3210.1147 KinEng = 657.0809 Temp = 304.4710
PotEng = -3867.1955 E_bond = 0.0625 E_angle = 1.1704
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.6302
E_coul = 27096.0003 E_long = -31735.0590 Press = 1070.3816
Volume = 11132.4310
SHAKE stats (type/ave/delta) on step 10000
2 0.957017 4.53181e-06
2 104.52 0.000404742
---------------- Step 10000 ----- CPU = 90.8405 (sec) ----------------
TotEng = -3279.5294 KinEng = 643.3725 Temp = 298.1190
PotEng = -3922.9019 E_bond = 0.1620 E_angle = 1.3446
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3192
E_coul = 27058.1261 E_long = -31736.8538 Press = 654.9338
Volume = 10973.0228
SHAKE stats (type/ave/delta) on step 15000
2 0.957008 6.0649e-06
2 104.52 0.000424725
---------------- Step 15000 ----- CPU = 136.8711 (sec) ----------------
TotEng = -3239.0235 KinEng = 653.4613 Temp = 302.7938
PotEng = -3892.4848 E_bond = 0.2169 E_angle = 1.3733
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0443
E_coul = 27103.0568 E_long = -31739.1761 Press = 577.7604
Volume = 10892.4178
SHAKE stats (type/ave/delta) on step 20000
2 0.956991 8.34477e-06
2 104.52 0.000670139
---------------- Step 20000 ----- CPU = 183.4176 (sec) ----------------
TotEng = -3345.5191 KinEng = 629.9077 Temp = 291.8798
PotEng = -3975.4268 E_bond = 0.0933 E_angle = 2.5915
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 856.7924
E_coul = 26904.1424 E_long = -31739.0464 Press = 2100.3988
Volume = 10886.1187
SHAKE stats (type/ave/delta) on step 25000
2 0.957021 4.23416e-06
2 104.52 0.000422409
---------------- Step 25000 ----- CPU = 228.9071 (sec) ----------------
TotEng = -3306.8400 KinEng = 650.5061 Temp = 301.4245
PotEng = -3957.3461 E_bond = 0.1685 E_angle = 1.1100
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8771
E_coul = 26996.1358 E_long = -31735.6375 Press = 1059.3837
Volume = 10767.7219
SHAKE stats (type/ave/delta) on step 30000
2 0.957031 6.53054e-06
2 104.52 0.000717541
---------------- Step 30000 ----- CPU = 277.2233 (sec) ----------------
TotEng = -3235.6639 KinEng = 690.8332 Temp = 320.1108
PotEng = -3926.4971 E_bond = 0.2780 E_angle = 1.7477
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3939
E_coul = 27080.1784 E_long = -31735.0950 Press = -361.9679
Volume = 11132.1699
SHAKE stats (type/ave/delta) on step 35000
2 0.956977 6.73399e-06
2 104.52 0.000555424
---------------- Step 35000 ----- CPU = 325.9490 (sec) ----------------
TotEng = -3271.9853 KinEng = 644.1546 Temp = 298.4814
PotEng = -3916.1398 E_bond = 0.2605 E_angle = 1.3362
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3578
E_coul = 27089.0814 E_long = -31738.1758 Press = 155.4860
Volume = 10834.2100
SHAKE stats (type/ave/delta) on step 40000
2 0.957033 1.10618e-05
2 104.52 0.000971595
---------------- Step 40000 ----- CPU = 374.3418 (sec) ----------------
TotEng = -3276.8256 KinEng = 641.3795 Temp = 297.1955
PotEng = -3918.2052 E_bond = 0.4366 E_angle = 1.2559
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8583
E_coul = 27094.7897 E_long = -31738.5456 Press = -333.6602
Volume = 11165.6815
SHAKE stats (type/ave/delta) on step 45000
2 0.956991 7.27808e-06
2 104.52 0.000462359
---------------- Step 45000 ----- CPU = 422.3349 (sec) ----------------
TotEng = -3305.4768 KinEng = 633.2454 Temp = 293.4264
PotEng = -3938.7223 E_bond = 0.0892 E_angle = 0.3176
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8690
E_coul = 27051.3895 E_long = -31737.3876 Press = 528.0387
Volume = 10682.9279
SHAKE stats (type/ave/delta) on step 50000
2 0.957027 4.95492e-06
2 104.52 0.000572622
---------------- Step 50000 ----- CPU = 469.9504 (sec) ----------------
TotEng = -3286.8480 KinEng = 655.6879 Temp = 303.8255
PotEng = -3942.5359 E_bond = 0.8049 E_angle = 1.2430
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9839
E_coul = 27020.5102 E_long = -31737.0779 Press = 713.1284
Volume = 10920.1944
SHAKE stats (type/ave/delta) on step 55000
2 0.957032 8.86739e-06
2 104.52 0.000979198
---------------- Step 55000 ----- CPU = 518.0873 (sec) ----------------
TotEng = -3289.5937 KinEng = 660.5791 Temp = 306.0920
PotEng = -3950.1728 E_bond = 0.0604 E_angle = 1.3416
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.2528
E_coul = 27113.2838 E_long = -31736.1115 Press = -1018.0653
Volume = 10630.5483
SHAKE stats (type/ave/delta) on step 60000
2 0.957001 4.40006e-06
2 104.52 0.000445069
---------------- Step 60000 ----- CPU = 567.2747 (sec) ----------------
TotEng = -3291.2307 KinEng = 630.5979 Temp = 292.1996
PotEng = -3921.8286 E_bond = 0.0866 E_angle = 0.7558
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5626
E_coul = 27050.3718 E_long = -31736.6054 Press = 850.8037
Volume = 10836.7407
SHAKE stats (type/ave/delta) on step 65000
2 0.956969 6.93331e-06
2 104.52 0.000584579
---------------- Step 65000 ----- CPU = 616.2061 (sec) ----------------
TotEng = -3323.7501 KinEng = 652.3679 Temp = 302.2872
PotEng = -3976.1180 E_bond = 0.2765 E_angle = 1.4066
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.6808
E_coul = 27027.6008 E_long = -31738.0827 Press = -305.9971
Volume = 10874.4089
SHAKE stats (type/ave/delta) on step 70000
2 0.956991 2.20985e-05
2 104.52 0.000944368
---------------- Step 70000 ----- CPU = 664.1603 (sec) ----------------
TotEng = -3335.3906 KinEng = 642.7675 Temp = 297.8386
PotEng = -3978.1580 E_bond = 0.7591 E_angle = 1.7600
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0040
E_coul = 27012.3058 E_long = -31739.9870 Press = 133.3509
Volume = 10784.1991
SHAKE stats (type/ave/delta) on step 75000
2 0.957006 1.81215e-05
2 104.52 0.00109075
---------------- Step 75000 ----- CPU = 711.7634 (sec) ----------------
TotEng = -3282.0875 KinEng = 640.0487 Temp = 296.5788
PotEng = -3922.1362 E_bond = 0.1134 E_angle = 2.1346
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.1429
E_coul = 27036.0722 E_long = -31737.5992 Press = 938.1891
Volume = 10914.6264
SHAKE stats (type/ave/delta) on step 80000
2 0.956994 8.25194e-06
2 104.52 0.000479215
---------------- Step 80000 ----- CPU = 758.9546 (sec) ----------------
TotEng = -3338.7488 KinEng = 622.8591 Temp = 288.6137
PotEng = -3961.6079 E_bond = 0.0699 E_angle = 2.6516
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9562
E_coul = 27027.0890 E_long = -31737.3747 Press = -71.8923
Volume = 10875.1683
SHAKE stats (type/ave/delta) on step 85000
2 0.956989 7.45287e-06
2 104.52 0.000507058
---------------- Step 85000 ----- CPU = 806.5742 (sec) ----------------
TotEng = -3264.7654 KinEng = 649.8485 Temp = 301.1198
PotEng = -3914.6139 E_bond = 0.8795 E_angle = 2.7008
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6112
E_coul = 27102.6178 E_long = -31737.4231 Press = -136.8185
Volume = 10933.7508
SHAKE stats (type/ave/delta) on step 90000
2 0.957052 5.98695e-06
2 104.52 0.000367235
---------------- Step 90000 ----- CPU = 854.8540 (sec) ----------------
TotEng = -3270.7300 KinEng = 644.8527 Temp = 298.8049
PotEng = -3915.5827 E_bond = 0.0863 E_angle = 2.5878
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7960
E_coul = 27044.4646 E_long = -31735.5175 Press = 612.1084
Volume = 11191.2010
SHAKE stats (type/ave/delta) on step 95000
2 0.956995 5.63229e-06
2 104.52 0.00054231
---------------- Step 95000 ----- CPU = 903.3659 (sec) ----------------
TotEng = -3281.0225 KinEng = 630.3383 Temp = 292.0793
PotEng = -3911.3609 E_bond = 0.2972 E_angle = 0.6262
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1500
E_coul = 27068.5928 E_long = -31738.0270 Press = 190.1640
Volume = 11036.8858
SHAKE stats (type/ave/delta) on step 100000
2 0.956979 7.37557e-06
2 104.52 0.000610369
---------------- Step 100000 ----- CPU = 952.1738 (sec) ----------------
TotEng = -3321.8796 KinEng = 626.4823 Temp = 290.2926
PotEng = -3948.3620 E_bond = 0.0739 E_angle = 0.5421
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2777
E_coul = 27025.9343 E_long = -31734.1899 Press = 332.8049
Volume = 10882.5339
SHAKE stats (type/ave/delta) on step 105000
2 0.956949 1.14982e-05
2 104.52 0.00145312
---------------- Step 105000 ----- CPU = 1000.0601 (sec) ----------------
TotEng = -3309.1607 KinEng = 618.2082 Temp = 286.4586
PotEng = -3927.3689 E_bond = 0.1354 E_angle = 1.0053
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.1024
E_coul = 27131.2253 E_long = -31738.8372 Press = -730.0264
Volume = 10737.1084
SHAKE stats (type/ave/delta) on step 110000
2 0.956957 9.17896e-06
2 104.52 0.000800969
---------------- Step 110000 ----- CPU = 1048.0627 (sec) ----------------
TotEng = -3271.4493 KinEng = 660.8804 Temp = 306.2316
PotEng = -3932.3298 E_bond = 0.3002 E_angle = 1.1945
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6492
E_coul = 27075.4525 E_long = -31739.9261 Press = -158.8395
Volume = 10955.4191
SHAKE stats (type/ave/delta) on step 115000
2 0.957021 7.42143e-06
2 104.52 0.00055615
---------------- Step 115000 ----- CPU = 1097.1037 (sec) ----------------
TotEng = -3248.1267 KinEng = 669.8718 Temp = 310.3979
PotEng = -3917.9985 E_bond = 0.2315 E_angle = 0.4127
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.0717
E_coul = 27007.7960 E_long = -31737.5105 Press = 1322.8682
Volume = 11048.4982
SHAKE stats (type/ave/delta) on step 120000
2 0.956999 7.96671e-06
2 104.52 0.000579283
---------------- Step 120000 ----- CPU = 1145.4803 (sec) ----------------
TotEng = -3310.0145 KinEng = 637.2246 Temp = 295.2702
PotEng = -3947.2391 E_bond = 0.1451 E_angle = 0.5016
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4019
E_coul = 27008.4440 E_long = -31738.7316 Press = 646.2746
Volume = 10934.9299
SHAKE stats (type/ave/delta) on step 125000
2 0.956952 6.01232e-06
2 104.52 0.000654633
---------------- Step 125000 ----- CPU = 1193.3289 (sec) ----------------
TotEng = -3281.0934 KinEng = 619.3915 Temp = 287.0069
PotEng = -3900.4849 E_bond = 0.1590 E_angle = 1.1067
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7803
E_coul = 27079.9763 E_long = -31737.5072 Press = 717.9892
Volume = 10972.8750
SHAKE stats (type/ave/delta) on step 130000
2 0.957033 5.59519e-06
2 104.52 0.000531758
---------------- Step 130000 ----- CPU = 1239.5934 (sec) ----------------
TotEng = -3344.7481 KinEng = 653.8682 Temp = 302.9823
PotEng = -3998.6163 E_bond = 0.1029 E_angle = 0.7229
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3354
E_coul = 26984.0494 E_long = -31737.8269 Press = -172.3705
Volume = 10862.9715
SHAKE stats (type/ave/delta) on step 135000
2 0.957036 9.73056e-06
2 104.52 0.000871463
---------------- Step 135000 ----- CPU = 1285.8812 (sec) ----------------
TotEng = -3302.2800 KinEng = 641.2780 Temp = 297.1485
PotEng = -3943.5580 E_bond = 0.0789 E_angle = 1.3995
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.5185
E_coul = 27118.2677 E_long = -31735.8225 Press = -1578.2513
Volume = 11143.2818
SHAKE stats (type/ave/delta) on step 140000
2 0.956975 4.22525e-06
2 104.52 0.000410356
---------------- Step 140000 ----- CPU = 1331.5812 (sec) ----------------
TotEng = -3334.9250 KinEng = 645.6175 Temp = 299.1593
PotEng = -3980.5425 E_bond = 0.1562 E_angle = 1.4451
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.6984
E_coul = 26944.0599 E_long = -31735.9020 Press = 851.2756
Volume = 10953.8988
SHAKE stats (type/ave/delta) on step 145000
2 0.957007 4.22112e-06
2 104.52 0.000396806
---------------- Step 145000 ----- CPU = 1377.4610 (sec) ----------------
TotEng = -3255.6490 KinEng = 660.9967 Temp = 306.2855
PotEng = -3916.6456 E_bond = 0.1446 E_angle = 2.0249
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.4165
E_coul = 27115.4315 E_long = -31735.6630 Press = -962.4281
Volume = 11180.1163
SHAKE stats (type/ave/delta) on step 150000
2 0.956991 6.00102e-06
2 104.52 0.00041542
---------------- Step 150000 ----- CPU = 1423.3662 (sec) ----------------
TotEng = -3256.5165 KinEng = 675.1656 Temp = 312.8509
PotEng = -3931.6821 E_bond = 0.1526 E_angle = 1.2645
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0012
E_coul = 27072.4564 E_long = -31738.5568 Press = 360.2344
Volume = 10894.4303
SHAKE stats (type/ave/delta) on step 155000
2 0.956996 1.48218e-05
2 104.52 0.00162271
---------------- Step 155000 ----- CPU = 1472.2872 (sec) ----------------
TotEng = -3330.1959 KinEng = 628.5222 Temp = 291.2378
PotEng = -3958.7180 E_bond = 0.3135 E_angle = 1.3609
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.6052
E_coul = 27072.4567 E_long = -31736.4543 Press = -1082.9832
Volume = 10950.8913
SHAKE stats (type/ave/delta) on step 160000
2 0.956989 7.69648e-06
2 104.52 0.000486252
---------------- Step 160000 ----- CPU = 1520.6896 (sec) ----------------
TotEng = -3279.3656 KinEng = 645.6459 Temp = 299.1724
PotEng = -3925.0115 E_bond = 0.1590 E_angle = 1.2673
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.3269
E_coul = 27126.1725 E_long = -31736.9373 Press = -934.8837
Volume = 11041.3554
SHAKE stats (type/ave/delta) on step 165000
2 0.956971 7.32989e-06
2 104.52 0.000623346
---------------- Step 165000 ----- CPU = 1569.8133 (sec) ----------------
TotEng = -3324.7703 KinEng = 641.5662 Temp = 297.2820
PotEng = -3966.3365 E_bond = 0.1759 E_angle = 1.4368
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.2663
E_coul = 26949.2926 E_long = -31735.5081 Press = 1152.8597
Volume = 11010.1541
SHAKE stats (type/ave/delta) on step 170000
2 0.956987 1.08119e-05
2 104.52 0.00101441
---------------- Step 170000 ----- CPU = 1618.4205 (sec) ----------------
TotEng = -3303.6805 KinEng = 609.3868 Temp = 282.3711
PotEng = -3913.0673 E_bond = 0.1110 E_angle = 1.7140
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.5629
E_coul = 27045.4702 E_long = -31737.9255 Press = 993.1652
Volume = 10911.0550
SHAKE stats (type/ave/delta) on step 175000
2 0.95701 6.37324e-06
2 104.52 0.000424177
---------------- Step 175000 ----- CPU = 1666.6971 (sec) ----------------
TotEng = -3295.3168 KinEng = 655.6687 Temp = 303.8167
PotEng = -3950.9855 E_bond = 0.2930 E_angle = 1.4714
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4532
E_coul = 27042.4572 E_long = -31735.6603 Press = 157.7193
Volume = 10842.1940
SHAKE stats (type/ave/delta) on step 180000
2 0.956998 7.31707e-06
2 104.52 0.000507804
---------------- Step 180000 ----- CPU = 1714.7454 (sec) ----------------
TotEng = -3301.6028 KinEng = 626.9665 Temp = 290.5169
PotEng = -3928.5693 E_bond = 0.2745 E_angle = 1.3952
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0397
E_coul = 27073.7844 E_long = -31739.0631 Press = -281.8689
Volume = 11090.4114
SHAKE stats (type/ave/delta) on step 185000
2 0.957004 6.8476e-06
2 104.52 0.000545233
---------------- Step 185000 ----- CPU = 1763.7639 (sec) ----------------
TotEng = -3269.9581 KinEng = 624.6795 Temp = 289.4572
PotEng = -3894.6376 E_bond = 0.3021 E_angle = 0.7232
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.4709
E_coul = 27174.8301 E_long = -31738.9639 Press = -775.6738
Volume = 10824.9363
SHAKE stats (type/ave/delta) on step 190000
2 0.957008 5.36452e-06
2 104.52 0.000403318
---------------- Step 190000 ----- CPU = 1812.8594 (sec) ----------------
TotEng = -3268.0362 KinEng = 663.4869 Temp = 307.4394
PotEng = -3931.5231 E_bond = 0.4297 E_angle = 2.4843
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.6304
E_coul = 27090.7899 E_long = -31738.8573 Press = -323.8265
Volume = 10926.3099
SHAKE stats (type/ave/delta) on step 195000
2 0.95702 4.5176e-06
2 104.52 0.000374218
---------------- Step 195000 ----- CPU = 1861.7414 (sec) ----------------
TotEng = -3316.5254 KinEng = 648.8663 Temp = 300.6646
PotEng = -3965.3917 E_bond = 0.3019 E_angle = 0.5383
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.8806
E_coul = 26988.4798 E_long = -31734.5923 Press = 508.1798
Volume = 10877.3384
SHAKE stats (type/ave/delta) on step 200000
2 0.956979 4.63919e-06
2 104.52 0.000456019
---------------- Step 200000 ----- CPU = 1910.3103 (sec) ----------------
TotEng = -3215.7558 KinEng = 651.2190 Temp = 301.7548
PotEng = -3866.9748 E_bond = 0.5678 E_angle = 0.6661
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.9384
E_coul = 27179.3935 E_long = -31736.5406 Press = -58.5989
Volume = 10907.5369
SHAKE stats (type/ave/delta) on step 205000
2 0.956997 4.74452e-06
2 104.52 0.000435271
---------------- Step 205000 ----- CPU = 1958.9186 (sec) ----------------
TotEng = -3257.2505 KinEng = 654.3610 Temp = 303.2107
PotEng = -3911.6115 E_bond = 0.4324 E_angle = 1.6873
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8104
E_coul = 27073.3703 E_long = -31735.9119 Press = 478.4983
Volume = 10892.6503
SHAKE stats (type/ave/delta) on step 210000
2 0.957028 9.2755e-06
2 104.52 0.000720092
---------------- Step 210000 ----- CPU = 2007.6586 (sec) ----------------
TotEng = -3305.9432 KinEng = 642.4308 Temp = 297.6826
PotEng = -3948.3740 E_bond = 0.3480 E_angle = 2.2906
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.8035
E_coul = 27055.5524 E_long = -31738.3684 Press = -515.1509
Volume = 11010.5221
SHAKE stats (type/ave/delta) on step 215000
2 0.957046 5.03518e-06
2 104.52 0.000416955
---------------- Step 215000 ----- CPU = 2055.4203 (sec) ----------------
TotEng = -3337.3438 KinEng = 615.9450 Temp = 285.4099
PotEng = -3953.2888 E_bond = 0.1704 E_angle = 1.1270
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3993
E_coul = 27003.0680 E_long = -31740.0535 Press = 523.0144
Volume = 11077.4546
SHAKE stats (type/ave/delta) on step 220000
2 0.957005 9.18316e-06
2 104.52 0.000703892
---------------- Step 220000 ----- CPU = 2102.7277 (sec) ----------------
TotEng = -3254.3749 KinEng = 654.6940 Temp = 303.3650
PotEng = -3909.0689 E_bond = 0.1050 E_angle = 0.8757
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2038
E_coul = 27095.2404 E_long = -31735.4938 Press = 157.6413
Volume = 10943.4521
SHAKE stats (type/ave/delta) on step 225000
2 0.957037 5.0528e-06
2 104.52 0.000437055
---------------- Step 225000 ----- CPU = 2150.1017 (sec) ----------------
TotEng = -3274.5456 KinEng = 651.9825 Temp = 302.1086
PotEng = -3926.5281 E_bond = 0.1621 E_angle = 2.0057
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5170
E_coul = 27096.2166 E_long = -31735.4296 Press = -276.1525
Volume = 10992.1723
SHAKE stats (type/ave/delta) on step 230000
2 0.956981 6.52626e-06
2 104.52 0.000617088
---------------- Step 230000 ----- CPU = 2197.3254 (sec) ----------------
TotEng = -3319.4746 KinEng = 637.2571 Temp = 295.2853
PotEng = -3956.7317 E_bond = 0.1287 E_angle = 1.5557
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8887
E_coul = 27017.2480 E_long = -31737.5527 Press = 557.0290
Volume = 10820.0249
SHAKE stats (type/ave/delta) on step 235000
2 0.956989 4.93138e-06
2 104.52 0.000424092
---------------- Step 235000 ----- CPU = 2245.1346 (sec) ----------------
TotEng = -3330.1533 KinEng = 641.9484 Temp = 297.4591
PotEng = -3972.1016 E_bond = 0.2895 E_angle = 1.1706
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.4588
E_coul = 27044.9563 E_long = -31738.9769 Press = -473.2057
Volume = 10949.6219
SHAKE stats (type/ave/delta) on step 240000
2 0.956926 1.05216e-05
2 104.52 0.000603143
---------------- Step 240000 ----- CPU = 2293.4435 (sec) ----------------
TotEng = -3279.8020 KinEng = 659.6524 Temp = 305.6626
PotEng = -3939.4544 E_bond = 0.5262 E_angle = 1.5705
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1027
E_coul = 27056.9445 E_long = -31737.5982 Press = 139.0912
Volume = 10791.9755
SHAKE stats (type/ave/delta) on step 245000
2 0.957031 7.35633e-06
2 104.52 0.000475889
---------------- Step 245000 ----- CPU = 2341.8614 (sec) ----------------
TotEng = -3323.0349 KinEng = 650.2333 Temp = 301.2981
PotEng = -3973.2682 E_bond = 0.0816 E_angle = 2.0098
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5445
E_coul = 26994.0226 E_long = -31736.9268 Press = 380.5477
Volume = 10862.3053
SHAKE stats (type/ave/delta) on step 250000
2 0.95702 1.06199e-05
2 104.52 0.00076307
---------------- Step 250000 ----- CPU = 2390.4025 (sec) ----------------
TotEng = -3239.8790 KinEng = 672.0422 Temp = 311.4036
PotEng = -3911.9212 E_bond = 0.4667 E_angle = 1.7991
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3129
E_coul = 27091.8170 E_long = -31735.3169 Press = -227.2628
Volume = 11198.9187
SHAKE stats (type/ave/delta) on step 255000
2 0.957043 5.36448e-06
2 104.52 0.000440738
---------------- Step 255000 ----- CPU = 2436.5335 (sec) ----------------
TotEng = -3346.9799 KinEng = 617.0453 Temp = 285.9198
PotEng = -3964.0253 E_bond = 0.0600 E_angle = 1.5093
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7734
E_coul = 26996.2741 E_long = -31737.6421 Press = 215.4162
Volume = 11079.9573
SHAKE stats (type/ave/delta) on step 260000
2 0.957015 8.82266e-06
2 104.52 0.000495981
---------------- Step 260000 ----- CPU = 2482.1895 (sec) ----------------
TotEng = -3263.1994 KinEng = 641.1428 Temp = 297.0858
PotEng = -3904.3422 E_bond = 0.3283 E_angle = 1.7844
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7976
E_coul = 27073.8903 E_long = -31735.1427 Press = 840.3867
Volume = 10880.2420
SHAKE stats (type/ave/delta) on step 265000
2 0.956968 4.74335e-06
2 104.52 0.000545374
---------------- Step 265000 ----- CPU = 2528.7308 (sec) ----------------
TotEng = -3322.4925 KinEng = 671.4653 Temp = 311.1363
PotEng = -3993.9578 E_bond = 0.0586 E_angle = 2.1809
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.2043
E_coul = 26939.6660 E_long = -31738.0676 Press = 711.1618
Volume = 10885.0947
SHAKE stats (type/ave/delta) on step 270000
2 0.957003 2.44894e-05
2 104.52 0.00188634
---------------- Step 270000 ----- CPU = 2574.2190 (sec) ----------------
TotEng = -3287.7174 KinEng = 625.0631 Temp = 289.6350
PotEng = -3912.7805 E_bond = 1.0394 E_angle = 2.0713
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2081
E_coul = 27101.0123 E_long = -31738.1116 Press = -425.3938
Volume = 11072.2340
SHAKE stats (type/ave/delta) on step 275000
2 0.957052 2.3755e-05
2 104.52 0.00160034
---------------- Step 275000 ----- CPU = 2620.2517 (sec) ----------------
TotEng = -3224.8200 KinEng = 659.5250 Temp = 305.6035
PotEng = -3884.3450 E_bond = 0.7360 E_angle = 1.9736
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.7089
E_coul = 27175.5178 E_long = -31735.2813 Press = -679.0213
Volume = 10776.0378
SHAKE stats (type/ave/delta) on step 280000
2 0.95695 5.08589e-06
2 104.52 0.000415969
---------------- Step 280000 ----- CPU = 2668.3115 (sec) ----------------
TotEng = -3241.9796 KinEng = 670.3438 Temp = 310.6167
PotEng = -3912.3234 E_bond = 0.0242 E_angle = 1.3693
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7806
E_coul = 27065.2858 E_long = -31736.7833 Press = 534.9253
Volume = 11017.9459
SHAKE stats (type/ave/delta) on step 285000
2 0.956993 8.21309e-06
2 104.52 0.000554261
---------------- Step 285000 ----- CPU = 2717.4506 (sec) ----------------
TotEng = -3279.3795 KinEng = 618.2746 Temp = 286.4894
PotEng = -3897.6541 E_bond = 0.2725 E_angle = 1.6627
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.8973
E_coul = 27131.1861 E_long = -31734.6726 Press = -782.1150
Volume = 11152.8461
SHAKE stats (type/ave/delta) on step 290000
2 0.957073 4.84517e-06
2 104.52 0.000410716
---------------- Step 290000 ----- CPU = 2765.2123 (sec) ----------------
TotEng = -3261.2564 KinEng = 652.6837 Temp = 302.4335
PotEng = -3913.9401 E_bond = 0.6450 E_angle = 1.3389
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.5574
E_coul = 27061.4251 E_long = -31738.9064 Press = 769.6580
Volume = 11016.7445
SHAKE stats (type/ave/delta) on step 295000
2 0.95705 1.46144e-05
2 104.52 0.000867214
---------------- Step 295000 ----- CPU = 2814.1168 (sec) ----------------
TotEng = -3315.2966 KinEng = 638.5570 Temp = 295.8876
PotEng = -3953.8535 E_bond = 0.0947 E_angle = 1.0339
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4254
E_coul = 27029.5394 E_long = -31735.9470 Press = 3.5273
Volume = 11046.1634
SHAKE stats (type/ave/delta) on step 300000
2 0.956986 5.34253e-06
2 104.52 0.000519314
---------------- Step 300000 ----- CPU = 2862.3906 (sec) ----------------
TotEng = -3297.3479 KinEng = 647.9223 Temp = 300.2272
PotEng = -3945.2702 E_bond = 0.2073 E_angle = 1.3663
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.6468
E_coul = 27067.4893 E_long = -31735.9798 Press = -400.3429
Volume = 11021.9097
SHAKE stats (type/ave/delta) on step 305000
2 0.95697 5.68212e-06
2 104.52 0.000705387
---------------- Step 305000 ----- CPU = 2910.3556 (sec) ----------------
TotEng = -3337.9919 KinEng = 626.2299 Temp = 290.1756
PotEng = -3964.2219 E_bond = 0.0603 E_angle = 0.6009
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2801
E_coul = 27018.5038 E_long = -31739.6669 Press = 465.0449
Volume = 10712.5280
SHAKE stats (type/ave/delta) on step 310000
2 0.956978 4.927e-06
2 104.52 0.000490676
---------------- Step 310000 ----- CPU = 2958.1915 (sec) ----------------
TotEng = -3300.1638 KinEng = 637.0428 Temp = 295.1860
PotEng = -3937.2066 E_bond = 0.2224 E_angle = 0.4649
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3123
E_coul = 27070.4963 E_long = -31736.7025 Press = -438.4283
Volume = 11178.1311
SHAKE stats (type/ave/delta) on step 315000
2 0.956975 6.44445e-06
2 104.52 0.000435982
---------------- Step 315000 ----- CPU = 3005.6128 (sec) ----------------
TotEng = -3296.0732 KinEng = 647.2876 Temp = 299.9331
PotEng = -3943.3608 E_bond = 0.0955 E_angle = 0.9996
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7871
E_coul = 27058.3446 E_long = -31739.5875 Press = -9.4694
Volume = 10784.6470
SHAKE stats (type/ave/delta) on step 320000
2 0.956966 6.75268e-06
2 104.52 0.000790104
---------------- Step 320000 ----- CPU = 3053.6165 (sec) ----------------
TotEng = -3299.7223 KinEng = 647.2103 Temp = 299.8973
PotEng = -3946.9326 E_bond = 0.1039 E_angle = 0.7728
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6184
E_coul = 27080.2903 E_long = -31739.7180 Press = -646.8601
Volume = 10880.1876
SHAKE stats (type/ave/delta) on step 325000
2 0.957028 1.73251e-05
2 104.52 0.00151343
---------------- Step 325000 ----- CPU = 3101.1583 (sec) ----------------
TotEng = -3332.6281 KinEng = 617.1541 Temp = 285.9702
PotEng = -3949.7822 E_bond = 0.1253 E_angle = 0.5746
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6613
E_coul = 27061.1063 E_long = -31737.2497 Press = -548.1481
Volume = 11023.1265
SHAKE stats (type/ave/delta) on step 330000
2 0.956978 4.87571e-06
2 104.52 0.000452563
---------------- Step 330000 ----- CPU = 3149.3371 (sec) ----------------
TotEng = -3295.5778 KinEng = 641.4928 Temp = 297.2480
PotEng = -3937.0706 E_bond = 0.0800 E_angle = 0.9159
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0867
E_coul = 27020.1922 E_long = -31736.3453 Press = 736.6243
Volume = 11053.4988
SHAKE stats (type/ave/delta) on step 335000
2 0.957005 8.99351e-06
2 104.52 0.000633111
---------------- Step 335000 ----- CPU = 3197.9304 (sec) ----------------
TotEng = -3295.7008 KinEng = 649.1201 Temp = 300.7822
PotEng = -3944.8209 E_bond = 0.0264 E_angle = 0.4985
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1730
E_coul = 27024.8422 E_long = -31736.3610 Press = 1132.1319
Volume = 10634.5882
SHAKE stats (type/ave/delta) on step 340000
2 0.957066 7.36676e-06
2 104.52 0.000820825
---------------- Step 340000 ----- CPU = 3246.7823 (sec) ----------------
TotEng = -3219.7995 KinEng = 629.8161 Temp = 291.8374
PotEng = -3849.6157 E_bond = 0.2511 E_angle = 0.7575
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 633.5587
E_coul = 27251.1910 E_long = -31735.3739 Press = -1284.0219
Volume = 10943.5708
SHAKE stats (type/ave/delta) on step 345000
2 0.957086 5.70767e-06
2 104.52 0.000480085
---------------- Step 345000 ----- CPU = 3295.3216 (sec) ----------------
TotEng = -3272.5718 KinEng = 643.5958 Temp = 298.2224
PotEng = -3916.1676 E_bond = 0.4005 E_angle = 0.4802
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7537
E_coul = 27068.3347 E_long = -31738.1366 Press = 630.5407
Volume = 10866.4505
SHAKE stats (type/ave/delta) on step 350000
2 0.957034 8.1037e-06
2 104.52 0.000678895
---------------- Step 350000 ----- CPU = 3343.6134 (sec) ----------------
TotEng = -3246.4503 KinEng = 666.0288 Temp = 308.6172
PotEng = -3912.4791 E_bond = 0.6735 E_angle = 2.2950
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7094
E_coul = 27115.7893 E_long = -31736.9463 Press = -130.0815
Volume = 10784.4104
SHAKE stats (type/ave/delta) on step 355000
2 0.956992 8.32623e-06
2 104.52 0.000461083
---------------- Step 355000 ----- CPU = 3391.6770 (sec) ----------------
TotEng = -3260.4531 KinEng = 648.6160 Temp = 300.5486
PotEng = -3909.0691 E_bond = 1.2653 E_angle = 1.9640
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.9928
E_coul = 27073.3959 E_long = -31733.6870 Press = 772.6068
Volume = 10712.4453
SHAKE stats (type/ave/delta) on step 360000
2 0.957014 6.15488e-06
2 104.52 0.000565192
---------------- Step 360000 ----- CPU = 3439.9309 (sec) ----------------
TotEng = -3313.4922 KinEng = 635.8635 Temp = 294.6396
PotEng = -3949.3558 E_bond = 0.2244 E_angle = 0.9055
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4359
E_coul = 27003.4670 E_long = -31735.3884 Press = 779.8066
Volume = 10811.8121
SHAKE stats (type/ave/delta) on step 365000
2 0.956992 5.51843e-06
2 104.52 0.000478838
---------------- Step 365000 ----- CPU = 3488.5548 (sec) ----------------
TotEng = -3285.0488 KinEng = 620.2425 Temp = 287.4012
PotEng = -3905.2913 E_bond = 0.1308 E_angle = 2.0353
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5250
E_coul = 27135.1094 E_long = -31736.0918 Press = -714.0830
Volume = 10899.2186
SHAKE stats (type/ave/delta) on step 370000
2 0.957001 9.6802e-06
2 104.52 0.000959553
---------------- Step 370000 ----- CPU = 3536.7582 (sec) ----------------
TotEng = -3292.7576 KinEng = 629.1651 Temp = 291.5357
PotEng = -3921.9227 E_bond = 0.3077 E_angle = 0.7828
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.8487
E_coul = 27110.7535 E_long = -31736.6154 Press = -348.4454
Volume = 10891.9770
SHAKE stats (type/ave/delta) on step 375000
2 0.957019 5.03595e-06
2 104.52 0.000408806
---------------- Step 375000 ----- CPU = 3584.9102 (sec) ----------------
TotEng = -3346.2108 KinEng = 644.3284 Temp = 298.5619
PotEng = -3990.5392 E_bond = 1.4167 E_angle = 1.8446
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9027
E_coul = 27032.4492 E_long = -31739.1523 Press = -1078.4956
Volume = 10872.8716
SHAKE stats (type/ave/delta) on step 380000
2 0.957014 6.59509e-06
2 104.52 0.000653493
---------------- Step 380000 ----- CPU = 3630.9576 (sec) ----------------
TotEng = -3318.2089 KinEng = 659.8605 Temp = 305.7590
PotEng = -3978.0694 E_bond = 0.9925 E_angle = 2.4501
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2163
E_coul = 27039.5104 E_long = -31738.2388 Press = -581.8468
Volume = 10952.4952
SHAKE stats (type/ave/delta) on step 385000
2 0.957046 8.61881e-06
2 104.52 0.000865287
---------------- Step 385000 ----- CPU = 3676.7051 (sec) ----------------
TotEng = -3288.0682 KinEng = 669.5886 Temp = 310.2667
PotEng = -3957.6568 E_bond = 0.1384 E_angle = 2.4553
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9085
E_coul = 27026.2168 E_long = -31738.3757 Press = 428.5714
Volume = 10783.1475
SHAKE stats (type/ave/delta) on step 390000
2 0.956979 8.28436e-06
2 104.52 0.000851922
---------------- Step 390000 ----- CPU = 3721.5361 (sec) ----------------
TotEng = -3290.8859 KinEng = 626.2016 Temp = 290.1625
PotEng = -3917.0875 E_bond = 0.6045 E_angle = 2.9547
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1380
E_coul = 27058.7904 E_long = -31735.5751 Press = 107.5843
Volume = 11233.7445
SHAKE stats (type/ave/delta) on step 395000
2 0.956969 5.49049e-06
2 104.52 0.000458352
---------------- Step 395000 ----- CPU = 3766.1464 (sec) ----------------
TotEng = -3280.4823 KinEng = 661.6336 Temp = 306.5806
PotEng = -3942.1159 E_bond = 1.1661 E_angle = 0.7305
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.7926
E_coul = 27104.5220 E_long = -31737.3270 Press = -969.3715
Volume = 10738.9832
SHAKE stats (type/ave/delta) on step 400000
2 0.956951 5.86779e-06
2 104.52 0.000541001
---------------- Step 400000 ----- CPU = 3811.8164 (sec) ----------------
TotEng = -3273.3258 KinEng = 631.2917 Temp = 292.5211
PotEng = -3904.6175 E_bond = 0.1001 E_angle = 4.5799
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.7905
E_coul = 27150.8030 E_long = -31734.8910 Press = -1089.0884
Volume = 11052.8720
SHAKE stats (type/ave/delta) on step 405000
2 0.956975 4.63424e-06
2 104.52 0.000459991
---------------- Step 405000 ----- CPU = 3861.0787 (sec) ----------------
TotEng = -3259.8100 KinEng = 630.1482 Temp = 291.9912
PotEng = -3889.9582 E_bond = 0.1335 E_angle = 1.8416
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.1188
E_coul = 27137.9658 E_long = -31735.0178 Press = -260.3248
Volume = 10941.1107
SHAKE stats (type/ave/delta) on step 410000
2 0.957016 6.98333e-06
2 104.52 0.000692676
---------------- Step 410000 ----- CPU = 3909.3051 (sec) ----------------
TotEng = -3271.0420 KinEng = 632.0459 Temp = 292.8706
PotEng = -3903.0879 E_bond = 0.1187 E_angle = 2.1870
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2430
E_coul = 27105.3953 E_long = -31739.0320 Press = 472.1840
Volume = 10781.3268
SHAKE stats (type/ave/delta) on step 415000
2 0.956951 4.05832e-06
2 104.52 0.000370053
---------------- Step 415000 ----- CPU = 3957.1819 (sec) ----------------
TotEng = -3252.1724 KinEng = 657.9258 Temp = 304.8625
PotEng = -3910.0983 E_bond = 0.5271 E_angle = 0.7096
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0186
E_coul = 27112.2423 E_long = -31736.5959 Press = 2.9874
Volume = 10855.6127
SHAKE stats (type/ave/delta) on step 420000
2 0.956953 8.05814e-06
2 104.52 0.000738544
---------------- Step 420000 ----- CPU = 4005.7787 (sec) ----------------
TotEng = -3373.4114 KinEng = 633.8190 Temp = 293.6922
PotEng = -4007.2305 E_bond = 1.6560 E_angle = 1.4362
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.0746
E_coul = 26946.6800 E_long = -31739.0772 Press = 167.4820
Volume = 10677.2101
SHAKE stats (type/ave/delta) on step 425000
2 0.956984 9.73831e-06
2 104.52 0.000870894
---------------- Step 425000 ----- CPU = 4054.6753 (sec) ----------------
TotEng = -3249.3321 KinEng = 679.6507 Temp = 314.9292
PotEng = -3928.9828 E_bond = 0.2302 E_angle = 2.2612
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.7510
E_coul = 27107.7834 E_long = -31738.0086 Press = -498.9518
Volume = 10931.1166
SHAKE stats (type/ave/delta) on step 430000
2 0.957043 8.44971e-06
2 104.52 0.000573258
---------------- Step 430000 ----- CPU = 4103.5681 (sec) ----------------
TotEng = -3281.3727 KinEng = 656.4370 Temp = 304.1727
PotEng = -3937.8097 E_bond = 1.4310 E_angle = 1.7355
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.8292
E_coul = 27049.2344 E_long = -31738.0398 Press = 78.5216
Volume = 10809.6204
SHAKE stats (type/ave/delta) on step 435000
2 0.957017 4.6223e-06
2 104.52 0.000495876
---------------- Step 435000 ----- CPU = 4152.3587 (sec) ----------------
TotEng = -3242.8309 KinEng = 675.9029 Temp = 313.1926
PotEng = -3918.7338 E_bond = 0.1696 E_angle = 2.3928
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.4822
E_coul = 27118.7188 E_long = -31737.4971 Press = -768.2445
Volume = 10998.1783
SHAKE stats (type/ave/delta) on step 440000
2 0.957011 6.29869e-06
2 104.52 0.000457296
---------------- Step 440000 ----- CPU = 4202.0330 (sec) ----------------
TotEng = -3246.3175 KinEng = 652.7857 Temp = 302.4808
PotEng = -3899.1032 E_bond = 0.4741 E_angle = 1.2318
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6523
E_coul = 27114.0300 E_long = -31733.4915 Press = 54.4052
Volume = 10767.6215
SHAKE stats (type/ave/delta) on step 445000
2 0.957047 7.49404e-06
2 104.52 0.000623454
---------------- Step 445000 ----- CPU = 4250.8522 (sec) ----------------
TotEng = -3262.0602 KinEng = 660.4567 Temp = 306.0353
PotEng = -3922.5169 E_bond = 0.3623 E_angle = 2.4148
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6630
E_coul = 27061.2358 E_long = -31738.1928 Press = 478.0984
Volume = 10882.2957
SHAKE stats (type/ave/delta) on step 450000
2 0.956994 1.2224e-05
2 104.52 0.00105909
---------------- Step 450000 ----- CPU = 4299.3836 (sec) ----------------
TotEng = -3299.0142 KinEng = 613.2751 Temp = 284.1728
PotEng = -3912.2892 E_bond = 0.3207 E_angle = 2.1195
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8265
E_coul = 27063.7890 E_long = -31734.3449 Press = 61.4815
Volume = 11258.0807
SHAKE stats (type/ave/delta) on step 455000
2 0.956987 6.02372e-06
2 104.52 0.0005195
---------------- Step 455000 ----- CPU = 4347.3482 (sec) ----------------
TotEng = -3307.7741 KinEng = 648.7607 Temp = 300.6157
PotEng = -3956.5348 E_bond = 0.9182 E_angle = 2.1642
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1109
E_coul = 27042.5420 E_long = -31737.2702 Press = -483.1812
Volume = 11020.0782
SHAKE stats (type/ave/delta) on step 460000
2 0.956987 8.9005e-06
2 104.52 0.000669093
---------------- Step 460000 ----- CPU = 4394.0139 (sec) ----------------
TotEng = -3343.5339 KinEng = 651.1486 Temp = 301.7222
PotEng = -3994.6825 E_bond = 0.3370 E_angle = 2.5204
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8258
E_coul = 26988.3442 E_long = -31736.7100 Press = -390.0611
Volume = 11142.5047
SHAKE stats (type/ave/delta) on step 465000
2 0.95698 9.78183e-06
2 104.52 0.000726445
---------------- Step 465000 ----- CPU = 4440.2475 (sec) ----------------
TotEng = -3336.9544 KinEng = 661.8629 Temp = 306.6869
PotEng = -3998.8173 E_bond = 0.2092 E_angle = 2.4254
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4747
E_coul = 26990.0166 E_long = -31734.9433 Press = -615.1866
Volume = 11060.8749
SHAKE stats (type/ave/delta) on step 470000
2 0.956982 5.50053e-06
2 104.52 0.000458926
---------------- Step 470000 ----- CPU = 4487.1702 (sec) ----------------
TotEng = -3241.6498 KinEng = 637.9878 Temp = 295.6239
PotEng = -3879.6377 E_bond = 0.3390 E_angle = 0.6506
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2331
E_coul = 27165.7496 E_long = -31736.6100 Press = -457.2133
Volume = 11156.7255
SHAKE stats (type/ave/delta) on step 475000
2 0.956975 6.09678e-06
2 104.52 0.00060886
---------------- Step 475000 ----- CPU = 4535.0100 (sec) ----------------
TotEng = -3322.1178 KinEng = 631.2789 Temp = 292.5152
PotEng = -3953.3967 E_bond = 0.1151 E_angle = 1.0275
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8916
E_coul = 27040.4028 E_long = -31735.8337 Press = -346.8495
Volume = 10985.7074
SHAKE stats (type/ave/delta) on step 480000
2 0.95702 1.11489e-05
2 104.52 0.000501159
---------------- Step 480000 ----- CPU = 4583.4648 (sec) ----------------
TotEng = -3274.1908 KinEng = 660.4297 Temp = 306.0228
PotEng = -3934.6205 E_bond = 1.5379 E_angle = 1.5134
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.5003
E_coul = 27012.4953 E_long = -31735.6675 Press = 1335.5467
Volume = 10834.8938
SHAKE stats (type/ave/delta) on step 485000
2 0.95699 7.69195e-06
2 104.52 0.000668182
---------------- Step 485000 ----- CPU = 4631.8364 (sec) ----------------
TotEng = -3262.7448 KinEng = 660.0522 Temp = 305.8479
PotEng = -3922.7971 E_bond = 0.1804 E_angle = 0.7676
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0946
E_coul = 27082.6033 E_long = -31737.4429 Press = -199.4004
Volume = 11290.7315
SHAKE stats (type/ave/delta) on step 490000
2 0.957051 8.84509e-06
2 104.52 0.000808004
---------------- Step 490000 ----- CPU = 4679.4081 (sec) ----------------
TotEng = -3344.6546 KinEng = 624.8327 Temp = 289.5282
PotEng = -3969.4873 E_bond = 0.8212 E_angle = 1.1622
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3658
E_coul = 27020.4104 E_long = -31738.2470 Press = 409.6071
Volume = 10791.8278
SHAKE stats (type/ave/delta) on step 495000
2 0.957044 4.56807e-06
2 104.52 0.000419893
---------------- Step 495000 ----- CPU = 4728.3216 (sec) ----------------
TotEng = -3271.7087 KinEng = 643.8236 Temp = 298.3280
PotEng = -3915.5323 E_bond = 0.3438 E_angle = 1.9874
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3628
E_coul = 27096.4128 E_long = -31737.6391 Press = -353.4733
Volume = 11009.7599
SHAKE stats (type/ave/delta) on step 500000
2 0.956991 8.63469e-06
2 104.52 0.000828753
---------------- Step 500000 ----- CPU = 4777.4330 (sec) ----------------
TotEng = -3260.3599 KinEng = 674.6947 Temp = 312.6327
PotEng = -3935.0546 E_bond = 0.6658 E_angle = 0.5298
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5172
E_coul = 27087.8301 E_long = -31737.5975 Press = -713.5000
Volume = 11124.8555
SHAKE stats (type/ave/delta) on step 505000
2 0.957006 5.84627e-06
2 104.52 0.000458717
---------------- Step 505000 ----- CPU = 4825.7688 (sec) ----------------
TotEng = -3304.2558 KinEng = 653.1391 Temp = 302.6445
PotEng = -3957.3949 E_bond = 0.5788 E_angle = 1.3818
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.2410
E_coul = 27005.6537 E_long = -31735.2501 Press = 653.4642
Volume = 10782.4164
SHAKE stats (type/ave/delta) on step 510000
2 0.957048 4.48921e-06
2 104.52 0.000509265
---------------- Step 510000 ----- CPU = 4872.5574 (sec) ----------------
TotEng = -3293.6183 KinEng = 659.3135 Temp = 305.5055
PotEng = -3952.9317 E_bond = 1.6527 E_angle = 1.5647
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.1979
E_coul = 27019.9663 E_long = -31738.3134 Press = 56.9969
Volume = 11012.8592
SHAKE stats (type/ave/delta) on step 515000
2 0.956967 6.71726e-06
2 104.52 0.000541522
---------------- Step 515000 ----- CPU = 4917.5137 (sec) ----------------
TotEng = -3242.9252 KinEng = 689.9725 Temp = 319.7120
PotEng = -3932.8977 E_bond = 0.2898 E_angle = 2.8102
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0751
E_coul = 27031.9326 E_long = -31737.0055 Press = 729.9840
Volume = 10869.6685
SHAKE stats (type/ave/delta) on step 520000
2 0.957013 6.56296e-06
2 104.52 0.000501103
---------------- Step 520000 ----- CPU = 4962.4741 (sec) ----------------
TotEng = -3293.6638 KinEng = 650.2473 Temp = 301.3046
PotEng = -3943.9112 E_bond = 0.2120 E_angle = 1.4162
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.7695
E_coul = 27032.4466 E_long = -31736.7555 Press = 662.8957
Volume = 10829.7459
SHAKE stats (type/ave/delta) on step 525000
2 0.957036 6.42912e-06
2 104.52 0.000452223
---------------- Step 525000 ----- CPU = 5007.5880 (sec) ----------------
TotEng = -3330.9128 KinEng = 615.7198 Temp = 285.3056
PotEng = -3946.6327 E_bond = 0.0431 E_angle = 2.2611
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.2606
E_coul = 27096.9383 E_long = -31737.1358 Press = -923.1458
Volume = 11046.6674
SHAKE stats (type/ave/delta) on step 530000
2 0.957061 7.95756e-06
2 104.52 0.000532457
---------------- Step 530000 ----- CPU = 5055.0605 (sec) ----------------
TotEng = -3264.3850 KinEng = 621.3875 Temp = 287.9318
PotEng = -3885.7725 E_bond = 0.2857 E_angle = 3.1816
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8664
E_coul = 27128.0458 E_long = -31735.1521 Press = -288.5803
Volume = 11139.3826
SHAKE stats (type/ave/delta) on step 535000
2 0.957022 7.61916e-06
2 104.52 0.000808932
---------------- Step 535000 ----- CPU = 5101.8269 (sec) ----------------
TotEng = -3315.0353 KinEng = 641.9741 Temp = 297.4710
PotEng = -3957.0093 E_bond = 0.4205 E_angle = 1.7196
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4042
E_coul = 27071.8316 E_long = -31737.3853 Press = -752.4177
Volume = 10981.3564
SHAKE stats (type/ave/delta) on step 540000
2 0.956966 1.35687e-05
2 104.52 0.00122103
---------------- Step 540000 ----- CPU = 5149.7076 (sec) ----------------
TotEng = -3282.7617 KinEng = 648.4848 Temp = 300.4878
PotEng = -3931.2465 E_bond = 0.7607 E_angle = 0.8254
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0558
E_coul = 27025.3485 E_long = -31736.2369 Press = 756.0638
Volume = 11167.3623
SHAKE stats (type/ave/delta) on step 545000
2 0.956989 1.07362e-05
2 104.52 0.000809491
---------------- Step 545000 ----- CPU = 5197.7028 (sec) ----------------
TotEng = -3271.6181 KinEng = 677.1060 Temp = 313.7500
PotEng = -3948.7241 E_bond = 0.2094 E_angle = 1.2737
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.6301
E_coul = 27054.6852 E_long = -31737.5224 Press = 76.3684
Volume = 10972.5287
SHAKE stats (type/ave/delta) on step 550000
2 0.957064 7.45279e-06
2 104.52 0.000537593
---------------- Step 550000 ----- CPU = 5245.9285 (sec) ----------------
TotEng = -3303.0612 KinEng = 659.6100 Temp = 305.6429
PotEng = -3962.6712 E_bond = 0.1593 E_angle = 1.1800
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.0004
E_coul = 27020.7271 E_long = -31736.7381 Press = 58.1078
Volume = 10884.6243
SHAKE stats (type/ave/delta) on step 555000
2 0.95702 1.31433e-05
2 104.52 0.000835434
---------------- Step 555000 ----- CPU = 5293.9056 (sec) ----------------
TotEng = -3291.0264 KinEng = 654.2868 Temp = 303.1763
PotEng = -3945.3133 E_bond = 0.4425 E_angle = 0.6121
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.4245
E_coul = 27031.6705 E_long = -31736.4628 Press = -5.5604
Volume = 10999.6353
SHAKE stats (type/ave/delta) on step 560000
2 0.956993 6.54949e-06
2 104.52 0.000745404
---------------- Step 560000 ----- CPU = 5342.4827 (sec) ----------------
TotEng = -3265.6512 KinEng = 642.2693 Temp = 297.6078
PotEng = -3907.9205 E_bond = 0.4311 E_angle = 1.0226
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.5693
E_coul = 27151.8338 E_long = -31736.7774 Press = -621.0268
Volume = 10904.5766
SHAKE stats (type/ave/delta) on step 565000
2 0.956983 1.5896e-05
2 104.52 0.000975904
---------------- Step 565000 ----- CPU = 5391.5371 (sec) ----------------
TotEng = -3261.9352 KinEng = 652.9975 Temp = 302.5789
PotEng = -3914.9328 E_bond = 0.5013 E_angle = 1.0113
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.0568
E_coul = 27113.9436 E_long = -31736.4457 Press = -595.7914
Volume = 10934.2760
SHAKE stats (type/ave/delta) on step 570000
2 0.957002 5.52398e-06
2 104.52 0.000394741
---------------- Step 570000 ----- CPU = 5440.7108 (sec) ----------------
TotEng = -3293.0019 KinEng = 630.9970 Temp = 292.3846
PotEng = -3923.9989 E_bond = 0.2881 E_angle = 1.6189
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.6072
E_coul = 27098.7855 E_long = -31735.2985 Press = -703.0074
Volume = 11057.7729
SHAKE stats (type/ave/delta) on step 575000
2 0.956994 5.23565e-06
2 104.52 0.000403578
---------------- Step 575000 ----- CPU = 5488.2429 (sec) ----------------
TotEng = -3238.4544 KinEng = 645.8540 Temp = 299.2688
PotEng = -3884.3084 E_bond = 3.0361 E_angle = 1.5387
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3341
E_coul = 27121.2787 E_long = -31737.4961 Press = -486.1457
Volume = 11173.3613
SHAKE stats (type/ave/delta) on step 580000
2 0.957011 5.03439e-06
2 104.52 0.000404145
---------------- Step 580000 ----- CPU = 5536.2059 (sec) ----------------
TotEng = -3305.8920 KinEng = 632.6991 Temp = 293.1733
PotEng = -3938.5911 E_bond = 0.9338 E_angle = 1.8281
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.0542
E_coul = 27119.0939 E_long = -31739.5011 Press = -1031.8731
Volume = 10904.9162
SHAKE stats (type/ave/delta) on step 585000
2 0.957022 5.13613e-06
2 104.52 0.000597267
---------------- Step 585000 ----- CPU = 5583.6933 (sec) ----------------
TotEng = -3349.4541 KinEng = 640.9815 Temp = 297.0111
PotEng = -3990.4356 E_bond = 0.1689 E_angle = 1.6397
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.5718
E_coul = 26963.7885 E_long = -31736.6046 Press = 279.5246
Volume = 10997.4550
SHAKE stats (type/ave/delta) on step 590000
2 0.956999 5.12121e-06
2 104.52 0.000428482
---------------- Step 590000 ----- CPU = 5631.3436 (sec) ----------------
TotEng = -3304.1872 KinEng = 640.6962 Temp = 296.8789
PotEng = -3944.8835 E_bond = 0.6694 E_angle = 1.5188
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.7789
E_coul = 27023.9775 E_long = -31735.8280 Press = 729.6177
Volume = 10869.8402
SHAKE stats (type/ave/delta) on step 595000
2 0.95697 4.76793e-06
2 104.52 0.00042217
---------------- Step 595000 ----- CPU = 5679.3054 (sec) ----------------
TotEng = -3318.2179 KinEng = 659.9521 Temp = 305.8015
PotEng = -3978.1700 E_bond = 2.3420 E_angle = 4.3113
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2758
E_coul = 27020.0916 E_long = -31738.1906 Press = -733.9966
Volume = 10919.4034
SHAKE stats (type/ave/delta) on step 600000
2 0.956974 4.81476e-06
2 104.52 0.000388134
---------------- Step 600000 ----- CPU = 5728.2315 (sec) ----------------
TotEng = -3268.7744 KinEng = 623.1896 Temp = 288.7668
PotEng = -3891.9639 E_bond = 0.3876 E_angle = 0.4578
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.1592
E_coul = 27173.9682 E_long = -31738.9367 Press = -1013.3035
Volume = 10991.0692
SHAKE stats (type/ave/delta) on step 605000
2 0.957001 5.03021e-06
2 104.52 0.000602476
---------------- Step 605000 ----- CPU = 5775.6971 (sec) ----------------
TotEng = -3298.6954 KinEng = 647.7874 Temp = 300.1647
PotEng = -3946.4828 E_bond = 0.0425 E_angle = 1.6622
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3288
E_coul = 27058.3914 E_long = -31737.9076 Press = -312.8014
Volume = 10953.9862
SHAKE stats (type/ave/delta) on step 610000
2 0.957087 5.35441e-06
2 104.52 0.000446057
---------------- Step 610000 ----- CPU = 5824.3250 (sec) ----------------
TotEng = -3262.8429 KinEng = 635.5076 Temp = 294.4746
PotEng = -3898.3506 E_bond = 0.7113 E_angle = 1.8787
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.7674
E_coul = 27122.8533 E_long = -31733.5613 Press = -608.9595
Volume = 11147.1644
SHAKE stats (type/ave/delta) on step 615000
2 0.957015 8.5301e-06
2 104.52 0.000944159
---------------- Step 615000 ----- CPU = 5872.3401 (sec) ----------------
TotEng = -3313.0552 KinEng = 655.9955 Temp = 303.9681
PotEng = -3969.0507 E_bond = 0.7572 E_angle = 1.5288
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8674
E_coul = 27013.3718 E_long = -31738.5760 Press = 316.3048
Volume = 10829.0191
SHAKE stats (type/ave/delta) on step 620000
2 0.957011 5.68359e-06
2 104.52 0.000387917
---------------- Step 620000 ----- CPU = 5921.4169 (sec) ----------------
TotEng = -3317.7979 KinEng = 623.2702 Temp = 288.8042
PotEng = -3941.0681 E_bond = 0.0655 E_angle = 0.7292
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.2170
E_coul = 27116.9268 E_long = -31737.0066 Press = -1136.6353
Volume = 10941.0239
SHAKE stats (type/ave/delta) on step 625000
2 0.957084 1.01098e-05
2 104.52 0.000837614
---------------- Step 625000 ----- CPU = 5969.3659 (sec) ----------------
TotEng = -3242.1027 KinEng = 677.4362 Temp = 313.9030
PotEng = -3919.5388 E_bond = 0.3099 E_angle = 2.1646
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3097
E_coul = 27061.7245 E_long = -31734.0474 Press = 453.3772
Volume = 10921.7687
SHAKE stats (type/ave/delta) on step 630000
2 0.95697 7.08786e-06
2 104.52 0.000550137
---------------- Step 630000 ----- CPU = 6015.8111 (sec) ----------------
TotEng = -3301.7001 KinEng = 614.4080 Temp = 284.6977
PotEng = -3916.1081 E_bond = 0.3336 E_angle = 1.7334
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2708
E_coul = 27079.7654 E_long = -31738.2113 Press = -143.5267
Volume = 11119.5943
SHAKE stats (type/ave/delta) on step 635000
2 0.95704 4.81999e-06
2 104.52 0.00037957
---------------- Step 635000 ----- CPU = 6061.3106 (sec) ----------------
TotEng = -3283.1947 KinEng = 663.2851 Temp = 307.3458
PotEng = -3946.4797 E_bond = 0.0111 E_angle = 3.5488
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6411
E_coul = 27052.0780 E_long = -31735.7587 Press = -362.7774
Volume = 11123.9713
SHAKE stats (type/ave/delta) on step 640000
2 0.95697 4.69383e-06
2 104.52 0.000447864
---------------- Step 640000 ----- CPU = 6106.8287 (sec) ----------------
TotEng = -3229.7935 KinEng = 661.3159 Temp = 306.4334
PotEng = -3891.1094 E_bond = 0.3129 E_angle = 4.0022
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6875
E_coul = 27065.3360 E_long = -31734.4480 Press = 809.7617
Volume = 10990.2942
SHAKE stats (type/ave/delta) on step 645000
2 0.956976 6.49576e-06
2 104.52 0.000630388
---------------- Step 645000 ----- CPU = 6152.8990 (sec) ----------------
TotEng = -3313.9684 KinEng = 641.7348 Temp = 297.3601
PotEng = -3955.7032 E_bond = 0.4298 E_angle = 2.8922
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6185
E_coul = 27007.6948 E_long = -31736.3386 Press = 432.8490
Volume = 10841.1593
SHAKE stats (type/ave/delta) on step 650000
2 0.957029 4.8344e-06
2 104.52 0.000430669
---------------- Step 650000 ----- CPU = 6199.9058 (sec) ----------------
TotEng = -3208.0381 KinEng = 656.3444 Temp = 304.1298
PotEng = -3864.3825 E_bond = 0.1699 E_angle = 3.0744
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7112
E_coul = 27159.3435 E_long = -31738.6814 Press = -121.3845
Volume = 11204.4302
SHAKE stats (type/ave/delta) on step 655000
2 0.957023 7.01449e-06
2 104.52 0.000692141
---------------- Step 655000 ----- CPU = 6247.1800 (sec) ----------------
TotEng = -3286.9484 KinEng = 660.0441 Temp = 305.8441
PotEng = -3946.9925 E_bond = 0.4925 E_angle = 1.4769
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0937
E_coul = 27055.1500 E_long = -31737.2056 Press = -211.8370
Volume = 11049.7726
SHAKE stats (type/ave/delta) on step 660000
2 0.957018 7.42666e-06
2 104.52 0.0006365
---------------- Step 660000 ----- CPU = 6294.4313 (sec) ----------------
TotEng = -3272.8930 KinEng = 646.9505 Temp = 299.7769
PotEng = -3919.8435 E_bond = 0.2306 E_angle = 1.7247
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2327
E_coul = 27057.3037 E_long = -31734.3352 Press = 32.9459
Volume = 11184.5705
SHAKE stats (type/ave/delta) on step 665000
2 0.957074 6.76684e-06
2 104.52 0.000684115
---------------- Step 665000 ----- CPU = 6342.0667 (sec) ----------------
TotEng = -3284.9055 KinEng = 683.0558 Temp = 316.5070
PotEng = -3967.9613 E_bond = 0.5619 E_angle = 0.7440
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0797
E_coul = 27008.9252 E_long = -31734.2722 Press = 68.1396
Volume = 10930.8499
SHAKE stats (type/ave/delta) on step 670000
2 0.957016 1.64372e-05
2 104.52 0.00123774
---------------- Step 670000 ----- CPU = 6390.4507 (sec) ----------------
TotEng = -3264.3151 KinEng = 669.0073 Temp = 309.9974
PotEng = -3933.3225 E_bond = 2.1593 E_angle = 1.5556
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9152
E_coul = 27048.2578 E_long = -31736.2103 Press = -28.3427
Volume = 11105.5920
SHAKE stats (type/ave/delta) on step 675000
2 0.957017 6.58807e-06
2 104.52 0.000599524
---------------- Step 675000 ----- CPU = 6439.0621 (sec) ----------------
TotEng = -3346.3335 KinEng = 643.0427 Temp = 297.9662
PotEng = -3989.3762 E_bond = 0.4879 E_angle = 2.5155
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1286
E_coul = 26988.0596 E_long = -31740.5679 Press = 122.9091
Volume = 10976.3610
SHAKE stats (type/ave/delta) on step 680000
2 0.95701 7.03337e-06
2 104.52 0.000466886
---------------- Step 680000 ----- CPU = 6488.0748 (sec) ----------------
TotEng = -3276.5446 KinEng = 658.1143 Temp = 304.9499
PotEng = -3934.6589 E_bond = 1.2394 E_angle = 1.6440
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.1260
E_coul = 27119.2487 E_long = -31739.9170 Press = -1740.5122
Volume = 11271.9340
SHAKE stats (type/ave/delta) on step 685000
2 0.957025 1.17754e-05
2 104.52 0.00111883
---------------- Step 685000 ----- CPU = 6536.1981 (sec) ----------------
TotEng = -3276.4089 KinEng = 653.1273 Temp = 302.6391
PotEng = -3929.5362 E_bond = 0.2500 E_angle = 2.2196
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.5816
E_coul = 26997.6477 E_long = -31733.2351 Press = 1268.3477
Volume = 10896.9503
SHAKE stats (type/ave/delta) on step 690000
2 0.956987 1.0538e-05
2 104.52 0.000759119
---------------- Step 690000 ----- CPU = 6584.7817 (sec) ----------------
TotEng = -3283.7584 KinEng = 651.5480 Temp = 301.9073
PotEng = -3935.3064 E_bond = 1.0996 E_angle = 3.0684
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5772
E_coul = 27076.7360 E_long = -31737.7876 Press = -452.5598
Volume = 10912.7155
SHAKE stats (type/ave/delta) on step 695000
2 0.957013 4.97016e-06
2 104.52 0.000409833
---------------- Step 695000 ----- CPU = 6633.2044 (sec) ----------------
TotEng = -3354.2193 KinEng = 621.4752 Temp = 287.9725
PotEng = -3975.6946 E_bond = 0.4964 E_angle = 1.4535
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.8801
E_coul = 26989.7208 E_long = -31737.2454 Press = 319.2131
Volume = 10925.2025
SHAKE stats (type/ave/delta) on step 700000
2 0.957004 6.54071e-06
2 104.52 0.000696233
---------------- Step 700000 ----- CPU = 6681.8917 (sec) ----------------
TotEng = -3278.7998 KinEng = 667.0668 Temp = 309.0982
PotEng = -3945.8666 E_bond = 0.4429 E_angle = 1.5173
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2897
E_coul = 27029.9037 E_long = -31737.0203 Press = 164.9725
Volume = 11033.5266
SHAKE stats (type/ave/delta) on step 705000
2 0.956981 7.78993e-06
2 104.52 0.000582881
---------------- Step 705000 ----- CPU = 6731.3599 (sec) ----------------
TotEng = -3234.0752 KinEng = 668.3040 Temp = 309.6715
PotEng = -3902.3792 E_bond = 0.1158 E_angle = 2.8403
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 654.6531
E_coul = 27179.7770 E_long = -31739.7655 Press = -1190.2588
Volume = 10922.1230
SHAKE stats (type/ave/delta) on step 710000
2 0.957051 5.67787e-06
2 104.52 0.000380921
---------------- Step 710000 ----- CPU = 6779.7755 (sec) ----------------
TotEng = -3284.8609 KinEng = 637.2246 Temp = 295.2702
PotEng = -3922.0854 E_bond = 0.2248 E_angle = 1.5491
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2154
E_coul = 27069.0520 E_long = -31732.1268 Press = -49.2904
Volume = 10954.1536
SHAKE stats (type/ave/delta) on step 715000
2 0.956991 8.7121e-06
2 104.52 0.000679366
---------------- Step 715000 ----- CPU = 6828.1320 (sec) ----------------
TotEng = -3278.7391 KinEng = 619.8527 Temp = 287.2206
PotEng = -3898.5918 E_bond = 0.3434 E_angle = 2.7711
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2937
E_coul = 27068.0208 E_long = -31734.0207 Press = 554.1986
Volume = 11068.1725
SHAKE stats (type/ave/delta) on step 720000
2 0.956995 6.22077e-06
2 104.52 0.000747947
---------------- Step 720000 ----- CPU = 6876.5784 (sec) ----------------
TotEng = -3318.2098 KinEng = 659.0284 Temp = 305.3735
PotEng = -3977.2383 E_bond = 0.3714 E_angle = 0.4646
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0190
E_coul = 27000.8016 E_long = -31736.8949 Press = 616.1958
Volume = 10698.1853
SHAKE stats (type/ave/delta) on step 725000
2 0.957058 4.38174e-06
2 104.52 0.000386026
---------------- Step 725000 ----- CPU = 6924.8811 (sec) ----------------
TotEng = -3302.4961 KinEng = 665.1975 Temp = 308.2320
PotEng = -3967.6936 E_bond = 0.6776 E_angle = 1.3515
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6150
E_coul = 27012.7622 E_long = -31737.0999 Press = 307.2345
Volume = 10753.1960
SHAKE stats (type/ave/delta) on step 730000
2 0.956956 1.12332e-05
2 104.52 0.000924574
---------------- Step 730000 ----- CPU = 6973.2839 (sec) ----------------
TotEng = -3255.7802 KinEng = 638.4122 Temp = 295.8205
PotEng = -3894.1924 E_bond = 0.2766 E_angle = 2.2920
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3517
E_coul = 27115.7489 E_long = -31731.8615 Press = -432.5106
Volume = 11184.7166
SHAKE stats (type/ave/delta) on step 735000
2 0.956929 4.63001e-06
2 104.52 0.000393615
---------------- Step 735000 ----- CPU = 7020.7505 (sec) ----------------
TotEng = -3298.8252 KinEng = 643.4151 Temp = 298.1387
PotEng = -3942.2403 E_bond = 0.0699 E_angle = 2.0700
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.4597
E_coul = 27001.9739 E_long = -31737.8138 Press = 1297.7263
Volume = 10843.1396
SHAKE stats (type/ave/delta) on step 740000
2 0.957061 8.20049e-06
2 104.52 0.000806496
---------------- Step 740000 ----- CPU = 7069.2425 (sec) ----------------
TotEng = -3282.5632 KinEng = 664.8686 Temp = 308.0796
PotEng = -3947.4317 E_bond = 0.2096 E_angle = 2.2530
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6050
E_coul = 27016.5747 E_long = -31738.0740 Press = 607.2162
Volume = 10850.9363
SHAKE stats (type/ave/delta) on step 745000
2 0.956962 6.1008e-06
2 104.52 0.000494443
---------------- Step 745000 ----- CPU = 7117.9125 (sec) ----------------
TotEng = -3345.2979 KinEng = 631.8409 Temp = 292.7756
PotEng = -3977.1388 E_bond = 0.1403 E_angle = 2.0648
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.3539
E_coul = 26953.6182 E_long = -31737.3159 Press = 776.3186
Volume = 10848.0790
SHAKE stats (type/ave/delta) on step 750000
2 0.956965 5.29407e-06
2 104.52 0.000508209
---------------- Step 750000 ----- CPU = 7166.6656 (sec) ----------------
TotEng = -3246.1527 KinEng = 669.3388 Temp = 310.1510
PotEng = -3915.4916 E_bond = 0.7163 E_angle = 1.3550
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2558
E_coul = 27049.6663 E_long = -31736.4851 Press = 607.0295
Volume = 11037.1321
SHAKE stats (type/ave/delta) on step 755000
2 0.957003 6.45238e-06
2 104.52 0.000564112
---------------- Step 755000 ----- CPU = 7213.2348 (sec) ----------------
TotEng = -3298.5564 KinEng = 661.6989 Temp = 306.6109
PotEng = -3960.2553 E_bond = 0.1121 E_angle = 0.9835
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8604
E_coul = 27037.4775 E_long = -31739.6888 Press = -568.6065
Volume = 11338.3474
SHAKE stats (type/ave/delta) on step 760000
2 0.957021 7.46608e-06
2 104.52 0.0005403
---------------- Step 760000 ----- CPU = 7258.7477 (sec) ----------------
TotEng = -3389.3193 KinEng = 627.3220 Temp = 290.6817
PotEng = -4016.6414 E_bond = 0.6521 E_angle = 0.8405
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.3278
E_coul = 26938.7699 E_long = -31737.2316 Press = -42.2470
Volume = 10914.4897
SHAKE stats (type/ave/delta) on step 765000
2 0.957009 1.22038e-05
2 104.52 0.000807044
---------------- Step 765000 ----- CPU = 7304.3914 (sec) ----------------
TotEng = -3299.8923 KinEng = 665.0735 Temp = 308.1746
PotEng = -3964.9658 E_bond = 0.1512 E_angle = 1.0361
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1521
E_coul = 27039.4969 E_long = -31733.8021 Press = -792.9973
Volume = 11180.3737
SHAKE stats (type/ave/delta) on step 770000
2 0.957012 1.29767e-05
2 104.52 0.00128241
---------------- Step 770000 ----- CPU = 7349.4965 (sec) ----------------
TotEng = -3222.0114 KinEng = 679.8626 Temp = 315.0274
PotEng = -3901.8741 E_bond = 0.2421 E_angle = 2.0487
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3995
E_coul = 27085.5848 E_long = -31739.1491 Press = 575.8400
Volume = 10958.6563
SHAKE stats (type/ave/delta) on step 775000
2 0.956992 7.31938e-06
2 104.52 0.000680309
---------------- Step 775000 ----- CPU = 7396.0096 (sec) ----------------
TotEng = -3231.3661 KinEng = 662.2680 Temp = 306.8746
PotEng = -3893.6341 E_bond = 0.1925 E_angle = 0.8098
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.2409
E_coul = 27174.8379 E_long = -31739.7151 Press = -685.7856
Volume = 10853.4303
SHAKE stats (type/ave/delta) on step 780000
2 0.957035 7.48295e-06
2 104.52 0.000522718
---------------- Step 780000 ----- CPU = 7444.7709 (sec) ----------------
TotEng = -3270.6427 KinEng = 672.9702 Temp = 311.8336
PotEng = -3943.6129 E_bond = 0.2002 E_angle = 1.0429
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.1150
E_coul = 27024.4688 E_long = -31738.4399 Press = 973.3971
Volume = 10756.6906
SHAKE stats (type/ave/delta) on step 785000
2 0.957022 9.01205e-06
2 104.52 0.00113895
---------------- Step 785000 ----- CPU = 7493.2878 (sec) ----------------
TotEng = -3293.7534 KinEng = 657.6893 Temp = 304.7529
PotEng = -3951.4428 E_bond = 0.0899 E_angle = 0.5925
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.0464
E_coul = 27025.6881 E_long = -31739.8598 Press = 319.2660
Volume = 10880.3234
SHAKE stats (type/ave/delta) on step 790000
2 0.957017 5.4536e-06
2 104.52 0.000549055
---------------- Step 790000 ----- CPU = 7541.9710 (sec) ----------------
TotEng = -3316.8440 KinEng = 653.3073 Temp = 302.7225
PotEng = -3970.1513 E_bond = 0.4233 E_angle = 0.5807
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.8673
E_coul = 26961.6221 E_long = -31739.6446 Press = 1103.9927
Volume = 11065.1458
SHAKE stats (type/ave/delta) on step 795000
2 0.95699 6.12731e-06
2 104.52 0.000446813
---------------- Step 795000 ----- CPU = 7589.9240 (sec) ----------------
TotEng = -3335.8827 KinEng = 630.9388 Temp = 292.3576
PotEng = -3966.8215 E_bond = 0.2410 E_angle = 0.5411
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.7225
E_coul = 26978.9319 E_long = -31736.2579 Press = 634.6951
Volume = 11062.8731
SHAKE stats (type/ave/delta) on step 800000
2 0.956948 5.71733e-06
2 104.52 0.000421614
---------------- Step 800000 ----- CPU = 7638.2135 (sec) ----------------
TotEng = -3288.0924 KinEng = 655.9612 Temp = 303.9522
PotEng = -3944.0536 E_bond = 0.2339 E_angle = 0.8380
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.6094
E_coul = 27003.2957 E_long = -31737.0306 Press = 1046.2191
Volume = 10837.7725
SHAKE stats (type/ave/delta) on step 805000
2 0.957002 8.39664e-06
2 104.52 0.000920722
---------------- Step 805000 ----- CPU = 7686.2047 (sec) ----------------
TotEng = -3289.4018 KinEng = 683.6638 Temp = 316.7887
PotEng = -3973.0656 E_bond = 0.1014 E_angle = 1.0547
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5034
E_coul = 27029.0379 E_long = -31734.7630 Press = -105.6887
Volume = 10902.5571
SHAKE stats (type/ave/delta) on step 810000
2 0.956953 4.74593e-06
2 104.52 0.000434192
---------------- Step 810000 ----- CPU = 7734.5063 (sec) ----------------
TotEng = -3298.0238 KinEng = 673.5094 Temp = 312.0835
PotEng = -3971.5331 E_bond = 0.2881 E_angle = 1.3703
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.3261
E_coul = 27094.9642 E_long = -31739.4819 Press = -1307.9122
Volume = 10987.2298
SHAKE stats (type/ave/delta) on step 815000
2 0.95701 5.37456e-06
2 104.52 0.000522758
---------------- Step 815000 ----- CPU = 7781.9220 (sec) ----------------
TotEng = -3289.2990 KinEng = 620.4361 Temp = 287.4910
PotEng = -3909.7351 E_bond = 0.5028 E_angle = 1.1936
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1027
E_coul = 27124.3595 E_long = -31737.8937 Press = -688.9604
Volume = 11038.2239
SHAKE stats (type/ave/delta) on step 820000
2 0.957022 6.76624e-06
2 104.52 0.00057461
---------------- Step 820000 ----- CPU = 7830.4815 (sec) ----------------
TotEng = -3287.6336 KinEng = 639.0861 Temp = 296.1328
PotEng = -3926.7197 E_bond = 1.3591 E_angle = 0.7965
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6624
E_coul = 27036.1495 E_long = -31737.6872 Press = 269.0462
Volume = 11052.4172
SHAKE stats (type/ave/delta) on step 825000
2 0.957011 6.90808e-06
2 104.52 0.000496759
---------------- Step 825000 ----- CPU = 7878.0210 (sec) ----------------
TotEng = -3258.9597 KinEng = 649.6553 Temp = 301.0302
PotEng = -3908.6150 E_bond = 0.6629 E_angle = 0.6272
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0352
E_coul = 27089.5015 E_long = -31737.4417 Press = 169.6306
Volume = 10872.1833
SHAKE stats (type/ave/delta) on step 830000
2 0.957028 4.87126e-06
2 104.52 0.000441742
---------------- Step 830000 ----- CPU = 7926.0394 (sec) ----------------
TotEng = -3290.8151 KinEng = 621.5900 Temp = 288.0256
PotEng = -3912.4051 E_bond = 0.3467 E_angle = 0.8072
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3415
E_coul = 27078.7293 E_long = -31736.6298 Press = 459.6902
Volume = 10967.5523
SHAKE stats (type/ave/delta) on step 835000
2 0.956977 1.26311e-05
2 104.52 0.000883175
---------------- Step 835000 ----- CPU = 7974.7910 (sec) ----------------
TotEng = -3332.7526 KinEng = 652.2819 Temp = 302.2473
PotEng = -3985.0344 E_bond = 0.1658 E_angle = 0.5421
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.0087
E_coul = 27054.4982 E_long = -31739.2492 Press = -1285.0776
Volume = 11018.8637
SHAKE stats (type/ave/delta) on step 840000
2 0.956994 5.22784e-06
2 104.52 0.000370858
---------------- Step 840000 ----- CPU = 8023.9085 (sec) ----------------
TotEng = -3278.6601 KinEng = 647.4805 Temp = 300.0225
PotEng = -3926.1405 E_bond = 0.2156 E_angle = 0.8002
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.2883
E_coul = 27079.6451 E_long = -31734.0896 Press = -360.3805
Volume = 10978.8331
SHAKE stats (type/ave/delta) on step 845000
2 0.956997 6.30681e-06
2 104.52 0.000545786
---------------- Step 845000 ----- CPU = 8072.4606 (sec) ----------------
TotEng = -3242.3804 KinEng = 708.8975 Temp = 328.4812
PotEng = -3951.2779 E_bond = 0.2110 E_angle = 0.7096
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3072
E_coul = 27052.9153 E_long = -31738.4209 Press = -142.7411
Volume = 11081.6934
SHAKE stats (type/ave/delta) on step 850000
2 0.95697 4.35509e-06
2 104.52 0.000538615
---------------- Step 850000 ----- CPU = 8121.8050 (sec) ----------------
TotEng = -3250.9384 KinEng = 620.8572 Temp = 287.6861
PotEng = -3871.7955 E_bond = 0.3059 E_angle = 2.3119
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.9315
E_coul = 27178.5000 E_long = -31735.8447 Press = -423.6776
Volume = 10810.5041
SHAKE stats (type/ave/delta) on step 855000
2 0.956988 6.30951e-06
2 104.52 0.000661022
---------------- Step 855000 ----- CPU = 8171.6695 (sec) ----------------
TotEng = -3281.4086 KinEng = 664.1028 Temp = 307.7248
PotEng = -3945.5114 E_bond = 0.2750 E_angle = 1.3779
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.5011
E_coul = 27112.2831 E_long = -31736.9485 Press = -1009.5251
Volume = 10874.5272
SHAKE stats (type/ave/delta) on step 860000
2 0.957029 2.05088e-05
2 104.52 0.00112731
---------------- Step 860000 ----- CPU = 8220.1465 (sec) ----------------
TotEng = -3279.7819 KinEng = 659.4686 Temp = 305.5774
PotEng = -3939.2505 E_bond = 0.1591 E_angle = 1.2732
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6092
E_coul = 27082.1299 E_long = -31737.4219 Press = -470.2161
Volume = 10946.2074
SHAKE stats (type/ave/delta) on step 865000
2 0.956998 1.01752e-05
2 104.52 0.0008607
---------------- Step 865000 ----- CPU = 8268.2593 (sec) ----------------
TotEng = -3279.8083 KinEng = 615.0923 Temp = 285.0148
PotEng = -3894.9007 E_bond = 0.1769 E_angle = 0.6190
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7236
E_coul = 27135.8778 E_long = -31738.2980 Press = -75.9088
Volume = 10975.8212
SHAKE stats (type/ave/delta) on step 870000
2 0.956998 5.32187e-06
2 104.52 0.000408217
---------------- Step 870000 ----- CPU = 8316.7208 (sec) ----------------
TotEng = -3225.8720 KinEng = 649.6523 Temp = 301.0289
PotEng = -3875.5244 E_bond = 0.0977 E_angle = 1.6390
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.0172
E_coul = 27115.7434 E_long = -31732.0217 Press = 322.4748
Volume = 11117.3362
SHAKE stats (type/ave/delta) on step 875000
2 0.957013 6.18423e-06
2 104.52 0.000604736
---------------- Step 875000 ----- CPU = 8365.8473 (sec) ----------------
TotEng = -3364.1534 KinEng = 624.7111 Temp = 289.4719
PotEng = -3988.8646 E_bond = 0.4681 E_angle = 2.7576
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9771
E_coul = 27046.9913 E_long = -31737.0587 Press = -1141.1950
Volume = 10897.3756
SHAKE stats (type/ave/delta) on step 880000
2 0.956991 6.46663e-06
2 104.52 0.000537245
---------------- Step 880000 ----- CPU = 8411.4008 (sec) ----------------
TotEng = -3301.9155 KinEng = 636.6695 Temp = 295.0130
PotEng = -3938.5850 E_bond = 0.5516 E_angle = 2.4561
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9515
E_coul = 27022.9606 E_long = -31737.5048 Press = 636.4447
Volume = 11010.0508
SHAKE stats (type/ave/delta) on step 885000
2 0.957048 5.0664e-06
2 104.52 0.000428807
---------------- Step 885000 ----- CPU = 8456.9894 (sec) ----------------
TotEng = -3251.8333 KinEng = 678.9430 Temp = 314.6012
PotEng = -3930.7763 E_bond = 0.7314 E_angle = 1.0092
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9125
E_coul = 27083.0720 E_long = -31739.5013 Press = -210.9877
Volume = 11092.4612
SHAKE stats (type/ave/delta) on step 890000
2 0.956967 1.22363e-05
2 104.52 0.000838771
---------------- Step 890000 ----- CPU = 8501.2626 (sec) ----------------
TotEng = -3290.1131 KinEng = 627.2330 Temp = 290.6404
PotEng = -3917.3461 E_bond = 0.0559 E_angle = 2.6369
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.0026
E_coul = 27140.4880 E_long = -31740.5295 Press = -1111.5112
Volume = 11196.1123
SHAKE stats (type/ave/delta) on step 895000
2 0.956926 4.38118e-06
2 104.52 0.000410918
---------------- Step 895000 ----- CPU = 8545.8825 (sec) ----------------
TotEng = -3295.6085 KinEng = 642.8138 Temp = 297.8601
PotEng = -3938.4222 E_bond = 0.0972 E_angle = 2.8671
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.5394
E_coul = 27116.9160 E_long = -31739.8420 Press = -1185.8053
Volume = 11066.2420
SHAKE stats (type/ave/delta) on step 900000
2 0.956949 1.02306e-05
2 104.52 0.000949209
---------------- Step 900000 ----- CPU = 8590.3937 (sec) ----------------
TotEng = -3228.6359 KinEng = 670.7519 Temp = 310.8057
PotEng = -3899.3878 E_bond = 0.2759 E_angle = 1.5286
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4499
E_coul = 27098.6645 E_long = -31736.3067 Press = 170.5608
Volume = 11074.7271
SHAKE stats (type/ave/delta) on step 905000
2 0.957014 6.34117e-06
2 104.52 0.000553058
---------------- Step 905000 ----- CPU = 8638.4408 (sec) ----------------
TotEng = -3301.5421 KinEng = 630.0059 Temp = 291.9253
PotEng = -3931.5480 E_bond = 0.1271 E_angle = 4.0464
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6757
E_coul = 27062.6875 E_long = -31735.0848 Press = -564.2244
Volume = 11361.0173
SHAKE stats (type/ave/delta) on step 910000
2 0.957042 7.97296e-06
2 104.52 0.00071478
---------------- Step 910000 ----- CPU = 8685.5656 (sec) ----------------
TotEng = -3265.0280 KinEng = 631.7340 Temp = 292.7261
PotEng = -3896.7620 E_bond = 0.8414 E_angle = 3.3266
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.5817
E_coul = 27150.5458 E_long = -31734.0575 Press = -1078.1372
Volume = 11238.7339
SHAKE stats (type/ave/delta) on step 915000
2 0.957008 6.0638e-06
2 104.52 0.000394848
---------------- Step 915000 ----- CPU = 8733.4764 (sec) ----------------
TotEng = -3276.9166 KinEng = 607.0642 Temp = 281.2948
PotEng = -3883.9808 E_bond = 0.2513 E_angle = 3.2107
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6895
E_coul = 27077.1661 E_long = -31736.2984 Press = 811.6050
Volume = 11105.9063
SHAKE stats (type/ave/delta) on step 920000
2 0.957014 1.1886e-05
2 104.52 0.000941672
---------------- Step 920000 ----- CPU = 8781.1934 (sec) ----------------
TotEng = -3245.9640 KinEng = 690.6232 Temp = 320.0135
PotEng = -3936.5872 E_bond = 0.1883 E_angle = 5.1704
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.8823
E_coul = 27024.7593 E_long = -31738.5875 Press = 950.1347
Volume = 10882.9322
SHAKE stats (type/ave/delta) on step 925000
2 0.957008 1.39777e-05
2 104.52 0.00114558
---------------- Step 925000 ----- CPU = 8829.1776 (sec) ----------------
TotEng = -3346.7007 KinEng = 660.1737 Temp = 305.9041
PotEng = -4006.8744 E_bond = 0.1173 E_angle = 4.3787
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9049
E_coul = 26987.3012 E_long = -31737.5765 Press = -501.2684
Volume = 11047.5761
SHAKE stats (type/ave/delta) on step 930000
2 0.956989 7.90586e-06
2 104.52 0.000633133
---------------- Step 930000 ----- CPU = 8876.1813 (sec) ----------------
TotEng = -3274.8723 KinEng = 673.6975 Temp = 312.1706
PotEng = -3948.5698 E_bond = 1.4125 E_angle = 2.0896
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5839
E_coul = 27060.4495 E_long = -31737.1053 Press = -701.0177
Volume = 10995.5894
SHAKE stats (type/ave/delta) on step 935000
2 0.956974 7.35623e-06
2 104.52 0.000777435
---------------- Step 935000 ----- CPU = 8923.5696 (sec) ----------------
TotEng = -3286.7676 KinEng = 670.0813 Temp = 310.4950
PotEng = -3956.8489 E_bond = 1.4445 E_angle = 1.9651
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3329
E_coul = 27001.4800 E_long = -31739.0714 Press = 923.0676
Volume = 10704.0916
SHAKE stats (type/ave/delta) on step 940000
2 0.957005 6.15451e-06
2 104.52 0.000481817
---------------- Step 940000 ----- CPU = 8971.2290 (sec) ----------------
TotEng = -3304.1516 KinEng = 650.5215 Temp = 301.4316
PotEng = -3954.6732 E_bond = 0.2180 E_angle = 2.9361
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.8690
E_coul = 26959.4166 E_long = -31739.1129 Press = 1408.8192
Volume = 10962.3428
SHAKE stats (type/ave/delta) on step 945000
2 0.957005 1.45713e-05
2 104.52 0.00110087
---------------- Step 945000 ----- CPU = 9017.6516 (sec) ----------------
TotEng = -3355.5277 KinEng = 629.3404 Temp = 291.6169
PotEng = -3984.8681 E_bond = 0.4209 E_angle = 1.1919
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3721
E_coul = 26966.0345 E_long = -31734.8875 Press = 337.5400
Volume = 11165.5566
SHAKE stats (type/ave/delta) on step 950000
2 0.956961 7.69135e-06
2 104.52 0.000459828
---------------- Step 950000 ----- CPU = 9066.0146 (sec) ----------------
TotEng = -3315.5906 KinEng = 626.3280 Temp = 290.2211
PotEng = -3941.9186 E_bond = 0.5921 E_angle = 2.1574
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.8417
E_coul = 27006.1741 E_long = -31737.6840 Press = 865.6212
Volume = 11020.0388
SHAKE stats (type/ave/delta) on step 955000
2 0.956951 4.93746e-06
2 104.52 0.000464613
---------------- Step 955000 ----- CPU = 9114.3663 (sec) ----------------
TotEng = -3282.4133 KinEng = 643.7491 Temp = 298.2935
PotEng = -3926.1624 E_bond = 0.6634 E_angle = 2.3659
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3983
E_coul = 27078.9389 E_long = -31735.5289 Press = -292.7918
Volume = 11034.7604
SHAKE stats (type/ave/delta) on step 960000
2 0.957019 8.23547e-06
2 104.52 0.000722152
---------------- Step 960000 ----- CPU = 9161.7077 (sec) ----------------
TotEng = -3329.9437 KinEng = 647.3315 Temp = 299.9535
PotEng = -3977.2752 E_bond = 0.1044 E_angle = 1.3292
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.1131
E_coul = 27003.7346 E_long = -31736.5565 Press = 205.0574
Volume = 10943.5162
SHAKE stats (type/ave/delta) on step 965000
2 0.957035 7.69438e-06
2 104.52 0.000546706
---------------- Step 965000 ----- CPU = 9209.9845 (sec) ----------------
TotEng = -3297.9522 KinEng = 648.6054 Temp = 300.5437
PotEng = -3946.5576 E_bond = 0.4078 E_angle = 1.0027
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9000
E_coul = 27042.6133 E_long = -31737.4813 Press = 95.4753
Volume = 11047.1650
SHAKE stats (type/ave/delta) on step 970000
2 0.957028 4.71097e-06
2 104.52 0.000411909
---------------- Step 970000 ----- CPU = 9258.8006 (sec) ----------------
TotEng = -3292.7731 KinEng = 654.2089 Temp = 303.1402
PotEng = -3946.9820 E_bond = 0.6395 E_angle = 0.8750
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8809
E_coul = 27060.4364 E_long = -31736.8138 Press = -420.5273
Volume = 11139.2020
SHAKE stats (type/ave/delta) on step 975000
2 0.95694 5.95219e-06
2 104.52 0.000641663
---------------- Step 975000 ----- CPU = 9307.1406 (sec) ----------------
TotEng = -3303.2285 KinEng = 651.6130 Temp = 301.9374
PotEng = -3954.8415 E_bond = 0.3041 E_angle = 2.1972
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.5360
E_coul = 27083.9275 E_long = -31735.8063 Press = -1073.2402
Volume = 11032.2037
SHAKE stats (type/ave/delta) on step 980000
2 0.957021 7.49724e-06
2 104.52 0.000559835
---------------- Step 980000 ----- CPU = 9355.2510 (sec) ----------------
TotEng = -3321.1447 KinEng = 637.4992 Temp = 295.3975
PotEng = -3958.6438 E_bond = 1.7288 E_angle = 1.6331
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0251
E_coul = 27022.8347 E_long = -31737.8654 Press = 128.6937
Volume = 10860.4600
SHAKE stats (type/ave/delta) on step 985000
2 0.957057 9.07812e-06
2 104.52 0.00055691
---------------- Step 985000 ----- CPU = 9402.2684 (sec) ----------------
TotEng = -3313.6900 KinEng = 647.6935 Temp = 300.1212
PotEng = -3961.3834 E_bond = 0.5087 E_angle = 5.1097
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.1039
E_coul = 26969.2267 E_long = -31735.3325 Press = 953.4608
Volume = 11017.0461
SHAKE stats (type/ave/delta) on step 990000
2 0.956972 6.21376e-06
2 104.52 0.00043264
---------------- Step 990000 ----- CPU = 9449.8619 (sec) ----------------
TotEng = -3336.8315 KinEng = 652.0223 Temp = 302.1270
PotEng = -3988.8537 E_bond = 1.3202 E_angle = 2.1224
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.3711
E_coul = 27026.6294 E_long = -31737.2968 Press = -1065.7016
Volume = 11105.3010
SHAKE stats (type/ave/delta) on step 995000
2 0.956948 8.57563e-06
2 104.52 0.000830853
---------------- Step 995000 ----- CPU = 9497.6389 (sec) ----------------
TotEng = -3275.1751 KinEng = 663.3221 Temp = 307.3630
PotEng = -3938.4973 E_bond = 0.4061 E_angle = 1.8870
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6376
E_coul = 27037.8928 E_long = -31736.3208 Press = 528.9071
Volume = 11045.4295
SHAKE stats (type/ave/delta) on step 1000000
2 0.957007 5.54954e-06
2 104.52 0.000463788
---------------- Step 1000000 ----- CPU = 9545.8111 (sec) ----------------
TotEng = -3260.7980 KinEng = 660.8686 Temp = 306.2261
PotEng = -3921.6666 E_bond = 0.7413 E_angle = 2.8457
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7691
E_coul = 27062.1731 E_long = -31737.1958 Press = 251.8723
Volume = 11125.5138
SHAKE stats (type/ave/delta) on step 1005000
2 0.957004 4.73359e-06
2 104.52 0.000360476
---------------- Step 1005000 ----- CPU = 9592.1664 (sec) ----------------
TotEng = -3243.0693 KinEng = 625.0862 Temp = 289.6457
PotEng = -3868.1555 E_bond = 0.0565 E_angle = 1.2994
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 663.4016
E_coul = 27203.3106 E_long = -31736.2236 Press = -575.5099
Volume = 10774.4674
SHAKE stats (type/ave/delta) on step 1010000
2 0.956957 5.82599e-06
2 104.52 0.000529176
---------------- Step 1010000 ----- CPU = 9639.2421 (sec) ----------------
TotEng = -3303.8282 KinEng = 635.5026 Temp = 294.4723
PotEng = -3939.3308 E_bond = 0.5630 E_angle = 2.6849
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7526
E_coul = 27077.2639 E_long = -31734.5953 Press = -390.3934
Volume = 10714.3806
SHAKE stats (type/ave/delta) on step 1015000
2 0.956966 7.35555e-06
2 104.52 0.000565215
---------------- Step 1015000 ----- CPU = 9684.7462 (sec) ----------------
TotEng = -3317.8611 KinEng = 633.5311 Temp = 293.5588
PotEng = -3951.3922 E_bond = 0.3868 E_angle = 1.0219
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6930
E_coul = 27025.9256 E_long = -31737.4195 Press = 293.6837
Volume = 10985.1789
SHAKE stats (type/ave/delta) on step 1020000
2 0.956998 6.03469e-06
2 104.52 0.000440294
---------------- Step 1020000 ----- CPU = 9730.3143 (sec) ----------------
TotEng = -3306.4136 KinEng = 630.1834 Temp = 292.0075
PotEng = -3936.5970 E_bond = 0.0503 E_angle = 1.2261
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1130
E_coul = 27063.0032 E_long = -31738.9896 Press = -20.9973
Volume = 10946.5756
SHAKE stats (type/ave/delta) on step 1025000
2 0.957008 6.28887e-06
2 104.52 0.000448234
---------------- Step 1025000 ----- CPU = 9776.2769 (sec) ----------------
TotEng = -3317.8121 KinEng = 643.2409 Temp = 298.0580
PotEng = -3961.0529 E_bond = 0.3067 E_angle = 1.5793
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6787
E_coul = 27020.7396 E_long = -31739.3572 Press = 273.0853
Volume = 10859.5508
SHAKE stats (type/ave/delta) on step 1030000
2 0.956999 5.88788e-06
2 104.52 0.000411443
---------------- Step 1030000 ----- CPU = 9824.8507 (sec) ----------------
TotEng = -3297.3530 KinEng = 671.1996 Temp = 311.0132
PotEng = -3968.5526 E_bond = 0.0871 E_angle = 1.1335
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5228
E_coul = 27009.7133 E_long = -31735.0092 Press = -150.5074
Volume = 11066.4467
SHAKE stats (type/ave/delta) on step 1035000
2 0.956977 6.29483e-06
2 104.52 0.000444923
---------------- Step 1035000 ----- CPU = 9873.6100 (sec) ----------------
TotEng = -3240.9994 KinEng = 656.5957 Temp = 304.2462
PotEng = -3897.5951 E_bond = 0.5996 E_angle = 2.7297
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5337
E_coul = 27132.1087 E_long = -31737.5668 Press = -750.2327
Volume = 11126.1710
SHAKE stats (type/ave/delta) on step 1040000
2 0.957027 4.81972e-06
2 104.52 0.000449818
---------------- Step 1040000 ----- CPU = 9922.6574 (sec) ----------------
TotEng = -3376.0888 KinEng = 612.4407 Temp = 283.7861
PotEng = -3988.5295 E_bond = 1.2543 E_angle = 0.6201
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6453
E_coul = 27014.0042 E_long = -31736.0534 Press = -440.8660
Volume = 11051.6949
SHAKE stats (type/ave/delta) on step 1045000
2 0.957051 5.8631e-06
2 104.52 0.000576858
---------------- Step 1045000 ----- CPU = 9970.0948 (sec) ----------------
TotEng = -3281.4002 KinEng = 643.6426 Temp = 298.2441
PotEng = -3925.0428 E_bond = 1.0501 E_angle = 1.2498
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5716
E_coul = 27069.5368 E_long = -31738.4511 Press = 1108.4422
Volume = 10423.1733
SHAKE stats (type/ave/delta) on step 1050000
2 0.956952 7.27422e-06
2 104.52 0.000761965
---------------- Step 1050000 ----- CPU = 10018.6394 (sec) ----------------
TotEng = -3332.5758 KinEng = 620.9359 Temp = 287.7225
PotEng = -3953.5117 E_bond = 0.0852 E_angle = 1.0609
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8356
E_coul = 27009.8686 E_long = -31738.3620 Press = 303.3586
Volume = 11089.0695
SHAKE stats (type/ave/delta) on step 1055000
2 0.956978 6.97073e-06
2 104.52 0.000441225
---------------- Step 1055000 ----- CPU = 10066.7855 (sec) ----------------
TotEng = -3329.2569 KinEng = 617.1730 Temp = 285.9789
PotEng = -3946.4299 E_bond = 0.7545 E_angle = 1.1746
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2637
E_coul = 27064.4115 E_long = -31737.0342 Press = -746.4444
Volume = 11114.0076
SHAKE stats (type/ave/delta) on step 1060000
2 0.956963 5.90448e-06
2 104.52 0.000474112
---------------- Step 1060000 ----- CPU = 10114.9141 (sec) ----------------
TotEng = -3345.9111 KinEng = 615.3875 Temp = 285.1516
PotEng = -3961.2986 E_bond = 0.0904 E_angle = 3.1551
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0075
E_coul = 27044.4020 E_long = -31735.9536 Press = -365.7406
Volume = 11048.8572
SHAKE stats (type/ave/delta) on step 1065000
2 0.957043 4.20583e-06
2 104.52 0.000352844
---------------- Step 1065000 ----- CPU = 10161.7241 (sec) ----------------
TotEng = -3338.2577 KinEng = 650.2476 Temp = 301.3047
PotEng = -3988.5053 E_bond = 0.0224 E_angle = 1.0498
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3158
E_coul = 26996.8571 E_long = -31740.7503 Press = -131.6806
Volume = 10954.6196
SHAKE stats (type/ave/delta) on step 1070000
2 0.956947 6.88386e-06
2 104.52 0.000577091
---------------- Step 1070000 ----- CPU = 10210.2291 (sec) ----------------
TotEng = -3257.1235 KinEng = 651.6390 Temp = 301.9494
PotEng = -3908.7625 E_bond = 0.1084 E_angle = 0.9417
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.0123
E_coul = 27039.1266 E_long = -31737.9515 Press = 1618.6696
Volume = 10764.3831
SHAKE stats (type/ave/delta) on step 1075000
2 0.956971 6.61255e-06
2 104.52 0.000528014
---------------- Step 1075000 ----- CPU = 10259.4898 (sec) ----------------
TotEng = -3296.3894 KinEng = 641.0371 Temp = 297.0368
PotEng = -3937.4265 E_bond = 0.0580 E_angle = 1.1351
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4357
E_coul = 27018.5074 E_long = -31738.5627 Press = 724.7464
Volume = 10940.4914
SHAKE stats (type/ave/delta) on step 1080000
2 0.95699 4.58095e-06
2 104.52 0.000377079
---------------- Step 1080000 ----- CPU = 10308.3812 (sec) ----------------
TotEng = -3313.3171 KinEng = 639.7605 Temp = 296.4453
PotEng = -3953.0776 E_bond = 0.1398 E_angle = 0.6872
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.0694
E_coul = 27072.4691 E_long = -31737.4431 Press = -485.4223
Volume = 10811.2744
SHAKE stats (type/ave/delta) on step 1085000
2 0.956923 9.00398e-06
2 104.52 0.00064614
---------------- Step 1085000 ----- CPU = 10356.5469 (sec) ----------------
TotEng = -3325.6186 KinEng = 659.9495 Temp = 305.8003
PotEng = -3985.5682 E_bond = 0.1702 E_angle = 0.8871
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9558
E_coul = 27014.1732 E_long = -31735.7543 Press = -344.7086
Volume = 10942.8020
SHAKE stats (type/ave/delta) on step 1090000
2 0.957015 9.99831e-06
2 104.52 0.00079144
---------------- Step 1090000 ----- CPU = 10405.3438 (sec) ----------------
TotEng = -3293.4204 KinEng = 712.7014 Temp = 330.2439
PotEng = -4006.1219 E_bond = 0.0289 E_angle = 0.8442
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.5316
E_coul = 26924.4471 E_long = -31738.9738 Press = 1186.8393
Volume = 10760.8345
SHAKE stats (type/ave/delta) on step 1095000
2 0.956978 6.74712e-06
2 104.52 0.000531637
---------------- Step 1095000 ----- CPU = 10453.9533 (sec) ----------------
TotEng = -3353.1958 KinEng = 613.4443 Temp = 284.2512
PotEng = -3966.6401 E_bond = 0.0620 E_angle = 0.8679
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.0717
E_coul = 27013.6170 E_long = -31736.2587 Press = -354.0235
Volume = 11084.4205
SHAKE stats (type/ave/delta) on step 1100000
2 0.956982 6.26517e-06
2 104.52 0.000503431
---------------- Step 1100000 ----- CPU = 10502.8028 (sec) ----------------
TotEng = -3290.7944 KinEng = 677.5468 Temp = 313.9543
PotEng = -3968.3412 E_bond = 0.4137 E_angle = 1.1928
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4886
E_coul = 27009.7574 E_long = -31735.1937 Press = 286.0593
Volume = 10924.9932
SHAKE stats (type/ave/delta) on step 1105000
2 0.957064 4.79551e-06
2 104.52 0.000412537
---------------- Step 1105000 ----- CPU = 10551.6186 (sec) ----------------
TotEng = -3290.1376 KinEng = 670.5896 Temp = 310.7305
PotEng = -3960.7271 E_bond = 1.4677 E_angle = 1.5821
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.8887
E_coul = 26964.6738 E_long = -31735.3395 Press = 692.6804
Volume = 11138.4748
SHAKE stats (type/ave/delta) on step 1110000
2 0.957019 1.21862e-05
2 104.52 0.00102545
---------------- Step 1110000 ----- CPU = 10599.6816 (sec) ----------------
TotEng = -3369.3774 KinEng = 614.8917 Temp = 284.9219
PotEng = -3984.2692 E_bond = 0.9587 E_angle = 0.9663
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7326
E_coul = 26997.4324 E_long = -31738.3591 Press = -80.2546
Volume = 10987.2551
SHAKE stats (type/ave/delta) on step 1115000
2 0.956964 1.0029e-05
2 104.52 0.000771968
---------------- Step 1115000 ----- CPU = 10647.4029 (sec) ----------------
TotEng = -3304.1488 KinEng = 659.5147 Temp = 305.5988
PotEng = -3963.6635 E_bond = 1.3091 E_angle = 0.7090
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7818
E_coul = 27021.2259 E_long = -31737.6892 Press = -92.8557
Volume = 10885.9751
SHAKE stats (type/ave/delta) on step 1120000
2 0.957023 5.53463e-06
2 104.52 0.00057012
---------------- Step 1120000 ----- CPU = 10694.9783 (sec) ----------------
TotEng = -3205.2032 KinEng = 669.2322 Temp = 310.1016
PotEng = -3874.4354 E_bond = 0.7045 E_angle = 1.1997
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0303
E_coul = 27144.9222 E_long = -31738.2921 Press = 92.8454
Volume = 10938.8927
SHAKE stats (type/ave/delta) on step 1125000
2 0.956965 1.70423e-05
2 104.52 0.00179462
---------------- Step 1125000 ----- CPU = 10742.9751 (sec) ----------------
TotEng = -3295.5939 KinEng = 663.4558 Temp = 307.4250
PotEng = -3959.0497 E_bond = 0.1856 E_angle = 1.7459
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.1305
E_coul = 26985.0835 E_long = -31736.1954 Press = 1006.8189
Volume = 10788.3673
SHAKE stats (type/ave/delta) on step 1130000
2 0.957066 8.64929e-06
2 104.52 0.000927621
---------------- Step 1130000 ----- CPU = 10788.5797 (sec) ----------------
TotEng = -3260.9998 KinEng = 659.4808 Temp = 305.5831
PotEng = -3920.4805 E_bond = 0.2281 E_angle = 1.7902
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4240
E_coul = 27071.3276 E_long = -31737.2505 Press = 71.7907
Volume = 11074.0732
SHAKE stats (type/ave/delta) on step 1135000
2 0.956973 5.57882e-06
2 104.52 0.000439029
---------------- Step 1135000 ----- CPU = 10835.0946 (sec) ----------------
TotEng = -3334.8045 KinEng = 630.0071 Temp = 291.9259
PotEng = -3964.8116 E_bond = 0.4897 E_angle = 1.9452
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.9613
E_coul = 26983.0572 E_long = -31738.2650 Press = 477.6673
Volume = 11153.7641
SHAKE stats (type/ave/delta) on step 1140000
2 0.957009 5.40343e-06
2 104.52 0.000550244
---------------- Step 1140000 ----- CPU = 10879.5791 (sec) ----------------
TotEng = -3278.3689 KinEng = 658.9557 Temp = 305.3397
PotEng = -3937.3246 E_bond = 3.2725 E_angle = 0.7026
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0811
E_coul = 27049.8080 E_long = -31734.1887 Press = 531.4710
Volume = 10958.3611
SHAKE stats (type/ave/delta) on step 1145000
2 0.956954 5.20026e-06
2 104.52 0.000435727
---------------- Step 1145000 ----- CPU = 10924.8382 (sec) ----------------
TotEng = -3300.1152 KinEng = 666.2990 Temp = 308.7424
PotEng = -3966.4142 E_bond = 1.1731 E_angle = 1.2889
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4693
E_coul = 27026.2908 E_long = -31739.6363 Press = 41.7390
Volume = 11074.6134
SHAKE stats (type/ave/delta) on step 1150000
2 0.957002 4.17316e-06
2 104.52 0.000383266
---------------- Step 1150000 ----- CPU = 10970.6786 (sec) ----------------
TotEng = -3291.8984 KinEng = 657.1379 Temp = 304.4975
PotEng = -3949.0364 E_bond = 0.1914 E_angle = 1.3986
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2811
E_coul = 27065.3570 E_long = -31737.2644 Press = -667.5708
Volume = 11135.8485
SHAKE stats (type/ave/delta) on step 1155000
2 0.95699 5.93228e-06
2 104.52 0.000430523
---------------- Step 1155000 ----- CPU = 11019.0452 (sec) ----------------
TotEng = -3280.6413 KinEng = 647.6729 Temp = 300.1117
PotEng = -3928.3142 E_bond = 0.3868 E_angle = 4.3604
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1423
E_coul = 27084.5841 E_long = -31737.7878 Press = -246.4226
Volume = 10868.5446
SHAKE stats (type/ave/delta) on step 1160000
2 0.957016 6.03668e-06
2 104.52 0.000542696
---------------- Step 1160000 ----- CPU = 11066.6152 (sec) ----------------
TotEng = -3249.9650 KinEng = 657.5601 Temp = 304.6931
PotEng = -3907.5250 E_bond = 0.1089 E_angle = 1.1880
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.8865
E_coul = 27096.1758 E_long = -31737.8841 Press = 151.1466
Volume = 11004.2712
SHAKE stats (type/ave/delta) on step 1165000
2 0.956963 6.60872e-06
2 104.52 0.000451014
---------------- Step 1165000 ----- CPU = 11115.3722 (sec) ----------------
TotEng = -3272.0921 KinEng = 654.6281 Temp = 303.3345
PotEng = -3926.7201 E_bond = 0.9843 E_angle = 4.0243
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4613
E_coul = 27109.8255 E_long = -31738.0156 Press = -653.4151
Volume = 10932.6713
SHAKE stats (type/ave/delta) on step 1170000
2 0.956986 5.80098e-06
2 104.52 0.000405004
---------------- Step 1170000 ----- CPU = 11163.6377 (sec) ----------------
TotEng = -3274.4197 KinEng = 663.9226 Temp = 307.6413
PotEng = -3938.3423 E_bond = 0.2220 E_angle = 1.3248
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.8312
E_coul = 27107.5080 E_long = -31737.2282 Press = -955.2742
Volume = 11085.6621
SHAKE stats (type/ave/delta) on step 1175000
2 0.956982 1.01851e-05
2 104.52 0.000682708
---------------- Step 1175000 ----- CPU = 11212.5206 (sec) ----------------
TotEng = -3345.8520 KinEng = 654.4669 Temp = 303.2598
PotEng = -4000.3190 E_bond = 0.0864 E_angle = 2.0804
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.2086
E_coul = 27021.8144 E_long = -31740.5088 Press = -1003.0814
Volume = 10979.4045
SHAKE stats (type/ave/delta) on step 1180000
2 0.95694 5.48094e-06
2 104.52 0.000569811
---------------- Step 1180000 ----- CPU = 11260.7889 (sec) ----------------
TotEng = -3309.7615 KinEng = 651.0513 Temp = 301.6771
PotEng = -3960.8127 E_bond = 0.4957 E_angle = 0.8207
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.2445
E_coul = 27064.8381 E_long = -31738.2117 Press = -470.7921
Volume = 10989.5921
SHAKE stats (type/ave/delta) on step 1185000
2 0.956941 6.88083e-06
2 104.52 0.00043724
---------------- Step 1185000 ----- CPU = 11309.3933 (sec) ----------------
TotEng = -3307.1944 KinEng = 634.0869 Temp = 293.8163
PotEng = -3941.2813 E_bond = 0.0365 E_angle = 2.0891
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.2499
E_coul = 27089.1205 E_long = -31739.7772 Press = -899.3758
Volume = 11157.8954
SHAKE stats (type/ave/delta) on step 1190000
2 0.957002 9.49271e-06
2 104.52 0.000891995
---------------- Step 1190000 ----- CPU = 11357.7555 (sec) ----------------
TotEng = -3276.1521 KinEng = 652.9417 Temp = 302.5530
PotEng = -3929.0938 E_bond = 0.8785 E_angle = 2.7897
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.7540
E_coul = 27002.5092 E_long = -31737.0252 Press = 1640.7134
Volume = 10729.1626
SHAKE stats (type/ave/delta) on step 1195000
2 0.956995 1.29384e-05
2 104.52 0.00066118
---------------- Step 1195000 ----- CPU = 11406.4190 (sec) ----------------
TotEng = -3319.8349 KinEng = 631.8329 Temp = 292.7719
PotEng = -3951.6678 E_bond = 0.1952 E_angle = 1.7831
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.1070
E_coul = 27082.4010 E_long = -31739.1541 Press = -599.7330
Volume = 10820.6752
SHAKE stats (type/ave/delta) on step 1200000
2 0.957011 5.48293e-06
2 104.52 0.000559379
---------------- Step 1200000 ----- CPU = 11454.5018 (sec) ----------------
TotEng = -3246.8387 KinEng = 664.0449 Temp = 307.6979
PotEng = -3910.8836 E_bond = 0.8862 E_angle = 2.4013
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.5724
E_coul = 27138.8269 E_long = -31735.5705 Press = -855.2404
Volume = 10886.5672
SHAKE stats (type/ave/delta) on step 1205000
2 0.957018 9.45038e-06
2 104.52 0.00056812
---------------- Step 1205000 ----- CPU = 11501.6768 (sec) ----------------
TotEng = -3313.2037 KinEng = 637.1189 Temp = 295.2213
PotEng = -3950.3226 E_bond = 0.4638 E_angle = 5.1559
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2628
E_coul = 27008.0541 E_long = -31737.2592 Press = 344.8128
Volume = 11208.5607
SHAKE stats (type/ave/delta) on step 1210000
2 0.957018 5.34461e-06
2 104.52 0.000654333
---------------- Step 1210000 ----- CPU = 11549.2417 (sec) ----------------
TotEng = -3339.6906 KinEng = 627.4790 Temp = 290.7544
PotEng = -3967.1696 E_bond = 0.5405 E_angle = 2.9424
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.5438
E_coul = 27041.0136 E_long = -31737.2099 Press = -297.9416
Volume = 11059.2455
SHAKE stats (type/ave/delta) on step 1215000
2 0.957 6.08372e-06
2 104.52 0.000506682
---------------- Step 1215000 ----- CPU = 11597.3461 (sec) ----------------
TotEng = -3286.6485 KinEng = 627.2035 Temp = 290.6268
PotEng = -3913.8520 E_bond = 0.1675 E_angle = 3.3737
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1498
E_coul = 27090.2508 E_long = -31735.7937 Press = -96.9829
Volume = 10997.8293
SHAKE stats (type/ave/delta) on step 1220000
2 0.957009 1.7927e-05
2 104.52 0.00199647
---------------- Step 1220000 ----- CPU = 11644.9881 (sec) ----------------
TotEng = -3289.6663 KinEng = 651.4207 Temp = 301.8483
PotEng = -3941.0870 E_bond = 0.0787 E_angle = 6.7381
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.3181
E_coul = 27078.6698 E_long = -31736.8918 Press = -273.6904
Volume = 10868.1573
SHAKE stats (type/ave/delta) on step 1225000
2 0.957063 1.13324e-05
2 104.52 0.00108244
---------------- Step 1225000 ----- CPU = 11693.5312 (sec) ----------------
TotEng = -3261.6443 KinEng = 644.3122 Temp = 298.5544
PotEng = -3905.9565 E_bond = 0.0861 E_angle = 0.5460
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7028
E_coul = 27111.3896 E_long = -31735.6811 Press = -299.2590
Volume = 11099.2593
SHAKE stats (type/ave/delta) on step 1230000
2 0.957054 1.08964e-05
2 104.52 0.000617789
---------------- Step 1230000 ----- CPU = 11741.6357 (sec) ----------------
TotEng = -3286.7602 KinEng = 656.8165 Temp = 304.3485
PotEng = -3943.5768 E_bond = 0.0244 E_angle = 4.8563
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1138
E_coul = 27025.1764 E_long = -31733.7478 Press = 331.2460
Volume = 11024.1902
SHAKE stats (type/ave/delta) on step 1235000
2 0.957032 1.09662e-05
2 104.52 0.000802951
---------------- Step 1235000 ----- CPU = 11788.6186 (sec) ----------------
TotEng = -3317.5221 KinEng = 653.6539 Temp = 302.8831
PotEng = -3971.1760 E_bond = 0.4405 E_angle = 2.0427
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.7388
E_coul = 26985.6598 E_long = -31738.0580 Press = 422.5987
Volume = 11031.7368
SHAKE stats (type/ave/delta) on step 1240000
2 0.95697 8.02493e-06
2 104.52 0.00060389
---------------- Step 1240000 ----- CPU = 11835.9731 (sec) ----------------
TotEng = -3228.7634 KinEng = 658.4874 Temp = 305.1228
PotEng = -3887.2508 E_bond = 1.1175 E_angle = 1.8414
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1121
E_coul = 27125.1810 E_long = -31734.5027 Press = 141.4787
Volume = 11052.8826
SHAKE stats (type/ave/delta) on step 1245000
2 0.957058 1.01788e-05
2 104.52 0.000835979
---------------- Step 1245000 ----- CPU = 11884.2758 (sec) ----------------
TotEng = -3239.9122 KinEng = 656.9254 Temp = 304.3990
PotEng = -3896.8377 E_bond = 1.3735 E_angle = 1.5269
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.1801
E_coul = 27127.8592 E_long = -31735.7772 Press = -511.3658
Volume = 11136.8428
SHAKE stats (type/ave/delta) on step 1250000
2 0.956988 5.79261e-06
2 104.52 0.000518531
---------------- Step 1250000 ----- CPU = 11932.9312 (sec) ----------------
TotEng = -3287.1074 KinEng = 653.4080 Temp = 302.7691
PotEng = -3940.5153 E_bond = 0.3738 E_angle = 0.9564
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.0668
E_coul = 27073.9979 E_long = -31734.9103 Press = -32.9644
Volume = 10803.7804
SHAKE stats (type/ave/delta) on step 1255000
2 0.95705 5.59268e-06
2 104.52 0.000466059
---------------- Step 1255000 ----- CPU = 11979.7690 (sec) ----------------
TotEng = -3283.6270 KinEng = 656.3436 Temp = 304.1294
PotEng = -3939.9705 E_bond = 0.5153 E_angle = 2.1156
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2654
E_coul = 27033.5291 E_long = -31739.3959 Press = 313.3581
Volume = 10927.2470
SHAKE stats (type/ave/delta) on step 1260000
2 0.956963 6.06932e-06
2 104.52 0.00057979
---------------- Step 1260000 ----- CPU = 12025.2228 (sec) ----------------
TotEng = -3287.0916 KinEng = 649.2294 Temp = 300.8329
PotEng = -3936.3210 E_bond = 0.8098 E_angle = 1.3682
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.0445
E_coul = 27090.5679 E_long = -31737.1114 Press = -487.0132
Volume = 10982.1288
SHAKE stats (type/ave/delta) on step 1265000
2 0.957027 1.46188e-05
2 104.52 0.00179072
---------------- Step 1265000 ----- CPU = 12071.3466 (sec) ----------------
TotEng = -3300.4602 KinEng = 662.3333 Temp = 306.9048
PotEng = -3962.7935 E_bond = 0.0462 E_angle = 1.5924
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9218
E_coul = 27032.4045 E_long = -31736.7585 Press = -128.5400
Volume = 10933.2709
SHAKE stats (type/ave/delta) on step 1270000
2 0.957026 5.40867e-06
2 104.52 0.000436782
---------------- Step 1270000 ----- CPU = 12116.4083 (sec) ----------------
TotEng = -3255.9934 KinEng = 645.6657 Temp = 299.1816
PotEng = -3901.6591 E_bond = 0.0826 E_angle = 1.1587
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8011
E_coul = 27078.9933 E_long = -31734.6948 Press = 616.7928
Volume = 10902.2295
SHAKE stats (type/ave/delta) on step 1275000
2 0.95703 9.83282e-06
2 104.52 0.000909242
---------------- Step 1275000 ----- CPU = 12161.8469 (sec) ----------------
TotEng = -3286.4893 KinEng = 625.6483 Temp = 289.9062
PotEng = -3912.1376 E_bond = 0.3598 E_angle = 0.9581
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.6829
E_coul = 27080.2738 E_long = -31735.4123 Press = -296.1808
Volume = 11232.0891
SHAKE stats (type/ave/delta) on step 1280000
2 0.957007 6.8669e-06
2 104.52 0.00054498
---------------- Step 1280000 ----- CPU = 12210.3944 (sec) ----------------
TotEng = -3186.7817 KinEng = 673.6082 Temp = 312.1293
PotEng = -3860.3900 E_bond = 0.1518 E_angle = 0.8917
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2528
E_coul = 27165.6153 E_long = -31736.3015 Press = 103.9252
Volume = 11057.1374
SHAKE stats (type/ave/delta) on step 1285000
2 0.957024 7.01771e-06
2 104.52 0.000412726
---------------- Step 1285000 ----- CPU = 12258.5571 (sec) ----------------
TotEng = -3295.6868 KinEng = 649.2271 Temp = 300.8318
PotEng = -3944.9139 E_bond = 0.5022 E_angle = 0.6982
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9881
E_coul = 27059.5065 E_long = -31739.6088 Press = 397.3496
Volume = 10724.9517
SHAKE stats (type/ave/delta) on step 1290000
2 0.957013 1.16119e-05
2 104.52 0.000653249
---------------- Step 1290000 ----- CPU = 12306.9580 (sec) ----------------
TotEng = -3261.1579 KinEng = 684.7024 Temp = 317.2700
PotEng = -3945.8603 E_bond = 0.2932 E_angle = 1.6049
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3414
E_coul = 27010.8780 E_long = -31735.9777 Press = 785.9173
Volume = 10942.7850
SHAKE stats (type/ave/delta) on step 1295000
2 0.956995 9.92786e-06
2 104.52 0.00082956
---------------- Step 1295000 ----- CPU = 12355.9782 (sec) ----------------
TotEng = -3301.5213 KinEng = 635.6052 Temp = 294.5198
PotEng = -3937.1265 E_bond = 0.2825 E_angle = 1.1781
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8307
E_coul = 27030.4522 E_long = -31736.8700 Press = 678.8833
Volume = 10943.2692
SHAKE stats (type/ave/delta) on step 1300000
2 0.956973 4.6874e-06
2 104.52 0.000436941
---------------- Step 1300000 ----- CPU = 12404.2198 (sec) ----------------
TotEng = -3312.1278 KinEng = 636.3948 Temp = 294.8857
PotEng = -3948.5226 E_bond = 0.3675 E_angle = 1.0764
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.9142
E_coul = 27062.9031 E_long = -31733.7837 Press = -411.1210
Volume = 11117.9012
SHAKE stats (type/ave/delta) on step 1305000
2 0.956991 4.92693e-06
2 104.52 0.000348076
---------------- Step 1305000 ----- CPU = 12452.1767 (sec) ----------------
TotEng = -3203.6965 KinEng = 664.9648 Temp = 308.1242
PotEng = -3868.6613 E_bond = 0.0981 E_angle = 3.0435
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8332
E_coul = 27116.6250 E_long = -31735.2611 Press = 944.9614
Volume = 10939.3429
SHAKE stats (type/ave/delta) on step 1310000
2 0.956953 6.42255e-06
2 104.52 0.000533813
---------------- Step 1310000 ----- CPU = 12500.6247 (sec) ----------------
TotEng = -3304.5931 KinEng = 633.1924 Temp = 293.4018
PotEng = -3937.7854 E_bond = 0.1435 E_angle = 1.6302
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8819
E_coul = 27114.5940 E_long = -31738.0350 Press = -1067.7026
Volume = 10938.2340
SHAKE stats (type/ave/delta) on step 1315000
2 0.956971 6.79866e-06
2 104.52 0.000572809
---------------- Step 1315000 ----- CPU = 12549.3834 (sec) ----------------
TotEng = -3304.0968 KinEng = 638.4136 Temp = 295.8212
PotEng = -3942.5104 E_bond = 0.3159 E_angle = 2.0314
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.2343
E_coul = 27067.5424 E_long = -31738.6343 Press = -70.0525
Volume = 10725.1472
SHAKE stats (type/ave/delta) on step 1320000
2 0.957051 4.69868e-06
2 104.52 0.000373764
---------------- Step 1320000 ----- CPU = 12597.7829 (sec) ----------------
TotEng = -3233.7934 KinEng = 666.5595 Temp = 308.8631
PotEng = -3900.3529 E_bond = 0.1270 E_angle = 1.6654
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7367
E_coul = 27088.4849 E_long = -31733.3669 Press = 581.7822
Volume = 10880.1362
SHAKE stats (type/ave/delta) on step 1325000
2 0.956938 5.92419e-06
2 104.52 0.000416431
---------------- Step 1325000 ----- CPU = 12646.8063 (sec) ----------------
TotEng = -3290.8275 KinEng = 661.3857 Temp = 306.4657
PotEng = -3952.2133 E_bond = 0.0714 E_angle = 2.5742
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3277
E_coul = 27049.1480 E_long = -31735.3345 Press = -507.0047
Volume = 11141.2945
SHAKE stats (type/ave/delta) on step 1330000
2 0.957057 7.78262e-06
2 104.52 0.00069289
---------------- Step 1330000 ----- CPU = 12694.8688 (sec) ----------------
TotEng = -3290.8977 KinEng = 650.0659 Temp = 301.2205
PotEng = -3940.9637 E_bond = 0.4070 E_angle = 1.2804
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6176
E_coul = 27063.5953 E_long = -31739.8640 Press = -122.5377
Volume = 11148.0452
SHAKE stats (type/ave/delta) on step 1335000
2 0.956978 5.74875e-06
2 104.52 0.00054468
---------------- Step 1335000 ----- CPU = 12742.9059 (sec) ----------------
TotEng = -3299.6396 KinEng = 622.6136 Temp = 288.4999
PotEng = -3922.2532 E_bond = 1.9563 E_angle = 0.9005
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7451
E_coul = 27093.3741 E_long = -31739.2291 Press = -459.5349
Volume = 11263.4825
SHAKE stats (type/ave/delta) on step 1340000
2 0.957025 8.93664e-06
2 104.52 0.000726453
---------------- Step 1340000 ----- CPU = 12791.5116 (sec) ----------------
TotEng = -3250.4197 KinEng = 688.3515 Temp = 318.9609
PotEng = -3938.7712 E_bond = 0.4072 E_angle = 2.5800
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.9783
E_coul = 27108.7110 E_long = -31738.4477 Press = -1363.7471
Volume = 11256.3313
SHAKE stats (type/ave/delta) on step 1345000
2 0.957012 6.19211e-06
2 104.52 0.000440176
---------------- Step 1345000 ----- CPU = 12839.6361 (sec) ----------------
TotEng = -3332.4424 KinEng = 652.6190 Temp = 302.4035
PotEng = -3985.0615 E_bond = 0.4603 E_angle = 2.0298
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8998
E_coul = 26981.8181 E_long = -31736.2693 Press = 402.7150
Volume = 10722.9487
SHAKE stats (type/ave/delta) on step 1350000
2 0.957001 5.8236e-06
2 104.52 0.000570457
---------------- Step 1350000 ----- CPU = 12888.1129 (sec) ----------------
TotEng = -3368.3559 KinEng = 654.5327 Temp = 303.2903
PotEng = -4022.8886 E_bond = 0.1210 E_angle = 0.7363
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.6452
E_coul = 26932.6940 E_long = -31739.0851 Press = 401.5467
Volume = 10814.6954
SHAKE stats (type/ave/delta) on step 1355000
2 0.956981 5.96231e-06
2 104.52 0.000477959
---------------- Step 1355000 ----- CPU = 12936.7819 (sec) ----------------
TotEng = -3318.4703 KinEng = 641.1855 Temp = 297.1056
PotEng = -3959.6559 E_bond = 0.2376 E_angle = 1.4398
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6849
E_coul = 27046.9763 E_long = -31739.9945 Press = -70.6587
Volume = 10840.4073
SHAKE stats (type/ave/delta) on step 1360000
2 0.957014 4.88977e-06
2 104.52 0.000490157
---------------- Step 1360000 ----- CPU = 12984.4350 (sec) ----------------
TotEng = -3349.3212 KinEng = 653.6632 Temp = 302.8874
PotEng = -4002.9844 E_bond = 0.1249 E_angle = 1.0150
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.1816
E_coul = 27018.1020 E_long = -31735.4078 Press = -1124.7608
Volume = 11000.7866
SHAKE stats (type/ave/delta) on step 1365000
2 0.95697 7.64255e-06
2 104.52 0.000478675
---------------- Step 1365000 ----- CPU = 13032.3100 (sec) ----------------
TotEng = -3307.1284 KinEng = 620.5934 Temp = 287.5638
PotEng = -3927.7218 E_bond = 0.4276 E_angle = 0.5276
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3289
E_coul = 27083.7648 E_long = -31734.7707 Press = -17.4480
Volume = 10929.4034
SHAKE stats (type/ave/delta) on step 1370000
2 0.957042 5.41851e-06
2 104.52 0.000533204
---------------- Step 1370000 ----- CPU = 13079.7775 (sec) ----------------
TotEng = -3309.4477 KinEng = 658.7214 Temp = 305.2312
PotEng = -3968.1691 E_bond = 0.3233 E_angle = 1.8518
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.1102
E_coul = 26975.3479 E_long = -31738.8024 Press = 848.6397
Volume = 11032.9057
SHAKE stats (type/ave/delta) on step 1375000
2 0.956989 7.11901e-06
2 104.52 0.000499433
---------------- Step 1375000 ----- CPU = 13127.2863 (sec) ----------------
TotEng = -3344.4045 KinEng = 632.2360 Temp = 292.9587
PotEng = -3976.6406 E_bond = 0.2109 E_angle = 1.2120
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6334
E_coul = 27019.9048 E_long = -31738.6016 Press = -82.3428
Volume = 10846.9960
SHAKE stats (type/ave/delta) on step 1380000
2 0.956968 4.38697e-06
2 104.52 0.000458355
---------------- Step 1380000 ----- CPU = 13172.2314 (sec) ----------------
TotEng = -3296.4793 KinEng = 657.6559 Temp = 304.7375
PotEng = -3954.1352 E_bond = 0.1577 E_angle = 1.3685
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9400
E_coul = 26984.6966 E_long = -31738.2980 Press = 953.6416
Volume = 11018.1428
SHAKE stats (type/ave/delta) on step 1385000
2 0.957003 9.66672e-06
2 104.52 0.000478762
---------------- Step 1385000 ----- CPU = 13217.1854 (sec) ----------------
TotEng = -3218.5456 KinEng = 656.9172 Temp = 304.3952
PotEng = -3875.4629 E_bond = 0.1572 E_angle = 1.1254
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2636
E_coul = 27168.5572 E_long = -31735.5662 Press = -96.4439
Volume = 10812.3981
SHAKE stats (type/ave/delta) on step 1390000
2 0.957002 5.43526e-06
2 104.52 0.000390601
---------------- Step 1390000 ----- CPU = 13262.2153 (sec) ----------------
TotEng = -3313.1534 KinEng = 633.5667 Temp = 293.5753
PotEng = -3946.7201 E_bond = 0.1850 E_angle = 0.5479
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9859
E_coul = 27061.1065 E_long = -31737.5454 Press = -633.9647
Volume = 11205.8296
SHAKE stats (type/ave/delta) on step 1395000
2 0.957025 7.50791e-06
2 104.52 0.000713995
---------------- Step 1395000 ----- CPU = 13307.5238 (sec) ----------------
TotEng = -3311.3395 KinEng = 634.6066 Temp = 294.0571
PotEng = -3945.9461 E_bond = 0.1681 E_angle = 0.5869
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5119
E_coul = 27024.4968 E_long = -31735.7096 Press = 258.4176
Volume = 11045.7264
SHAKE stats (type/ave/delta) on step 1400000
2 0.957018 9.77279e-06
2 104.52 0.000636464
---------------- Step 1400000 ----- CPU = 13352.0606 (sec) ----------------
TotEng = -3302.7137 KinEng = 667.4411 Temp = 309.2716
PotEng = -3970.1549 E_bond = 0.2731 E_angle = 0.8342
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.6410
E_coul = 27006.0100 E_long = -31736.9131 Press = 80.7653
Volume = 11041.9762
SHAKE stats (type/ave/delta) on step 1405000
2 0.957005 4.85648e-06
2 104.52 0.000418995
---------------- Step 1405000 ----- CPU = 13398.5636 (sec) ----------------
TotEng = -3292.1924 KinEng = 661.0606 Temp = 306.3151
PotEng = -3953.2530 E_bond = 0.1968 E_angle = 0.6300
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6002
E_coul = 27064.6739 E_long = -31737.3539 Press = -682.4913
Volume = 11281.7489
SHAKE stats (type/ave/delta) on step 1410000
2 0.956992 1.14012e-05
2 104.52 0.000740056
---------------- Step 1410000 ----- CPU = 13445.5554 (sec) ----------------
TotEng = -3233.2021 KinEng = 658.4274 Temp = 305.0949
PotEng = -3891.6294 E_bond = 0.8599 E_angle = 1.1473
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 651.6595
E_coul = 27191.9812 E_long = -31737.2773 Press = -1061.4164
Volume = 11039.2891
SHAKE stats (type/ave/delta) on step 1415000
2 0.957047 5.36912e-06
2 104.52 0.000483205
---------------- Step 1415000 ----- CPU = 13493.3521 (sec) ----------------
TotEng = -3313.6756 KinEng = 650.3953 Temp = 301.3731
PotEng = -3964.0709 E_bond = 0.3633 E_angle = 0.8596
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.6524
E_coul = 27045.3041 E_long = -31739.2503 Press = -331.8779
Volume = 11030.3637
SHAKE stats (type/ave/delta) on step 1420000
2 0.957015 5.63142e-06
2 104.52 0.000473091
---------------- Step 1420000 ----- CPU = 13541.6223 (sec) ----------------
TotEng = -3326.6484 KinEng = 636.0661 Temp = 294.7334
PotEng = -3962.7144 E_bond = 0.2477 E_angle = 0.3668
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.4679
E_coul = 26964.1630 E_long = -31735.9598 Press = 1066.6678
Volume = 10908.9714
SHAKE stats (type/ave/delta) on step 1425000
2 0.957003 9.15187e-06
2 104.52 0.000690114
---------------- Step 1425000 ----- CPU = 13590.0504 (sec) ----------------
TotEng = -3303.6217 KinEng = 623.1803 Temp = 288.7625
PotEng = -3926.8020 E_bond = 0.0742 E_angle = 0.9278
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8917
E_coul = 27048.6325 E_long = -31735.3281 Press = 361.0007
Volume = 11009.6731
SHAKE stats (type/ave/delta) on step 1430000
2 0.956994 1.66992e-05
2 104.52 0.00151708
---------------- Step 1430000 ----- CPU = 13638.9314 (sec) ----------------
TotEng = -3238.9994 KinEng = 652.6628 Temp = 302.4238
PotEng = -3891.6622 E_bond = 0.0588 E_angle = 0.8187
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.8114
E_coul = 27121.8820 E_long = -31734.2331 Press = 165.1523
Volume = 10940.1839
SHAKE stats (type/ave/delta) on step 1435000
2 0.956991 5.23626e-06
2 104.52 0.000453108
---------------- Step 1435000 ----- CPU = 13688.0529 (sec) ----------------
TotEng = -3250.2357 KinEng = 658.5306 Temp = 305.1428
PotEng = -3908.7664 E_bond = 0.5187 E_angle = 0.4490
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6453
E_coul = 27119.6614 E_long = -31739.0407 Press = -306.7791
Volume = 11001.2438
SHAKE stats (type/ave/delta) on step 1440000
2 0.956978 1.30459e-05
2 104.52 0.000946905
---------------- Step 1440000 ----- CPU = 13736.7194 (sec) ----------------
TotEng = -3281.3915 KinEng = 675.5688 Temp = 313.0378
PotEng = -3956.9603 E_bond = 0.0845 E_angle = 1.1540
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6577
E_coul = 27053.2852 E_long = -31737.1418 Press = -4.2625
Volume = 10879.2632
SHAKE stats (type/ave/delta) on step 1445000
2 0.956977 8.38314e-06
2 104.52 0.000620907
---------------- Step 1445000 ----- CPU = 13786.1259 (sec) ----------------
TotEng = -3344.5059 KinEng = 657.4369 Temp = 304.6360
PotEng = -4001.9427 E_bond = 0.2696 E_angle = 0.8423
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.6231
E_coul = 26952.1485 E_long = -31735.8263 Press = 497.0324
Volume = 10884.0260
SHAKE stats (type/ave/delta) on step 1450000
2 0.956978 1.56448e-05
2 104.52 0.00165559
---------------- Step 1450000 ----- CPU = 13835.1056 (sec) ----------------
TotEng = -3262.0858 KinEng = 659.0849 Temp = 305.3996
PotEng = -3921.1707 E_bond = 0.4343 E_angle = 0.5333
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3453
E_coul = 27068.6977 E_long = -31735.1813 Press = 140.6861
Volume = 11107.8722
SHAKE stats (type/ave/delta) on step 1455000
2 0.956954 7.56904e-06
2 104.52 0.000430862
---------------- Step 1455000 ----- CPU = 13883.5079 (sec) ----------------
TotEng = -3244.4078 KinEng = 657.8620 Temp = 304.8330
PotEng = -3902.2699 E_bond = 0.2706 E_angle = 2.2282
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2970
E_coul = 27098.5763 E_long = -31737.6420 Press = 308.4406
Volume = 10934.3812
SHAKE stats (type/ave/delta) on step 1460000
2 0.957067 6.95348e-06
2 104.52 0.000449485
---------------- Step 1460000 ----- CPU = 13931.6727 (sec) ----------------
TotEng = -3276.5457 KinEng = 664.9279 Temp = 308.1071
PotEng = -3941.4736 E_bond = 1.7731 E_angle = 2.5560
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.6263
E_coul = 26979.7734 E_long = -31736.2024 Press = 839.2719
Volume = 11140.1905
SHAKE stats (type/ave/delta) on step 1465000
2 0.956944 8.66511e-06
2 104.52 0.000789584
---------------- Step 1465000 ----- CPU = 13979.6560 (sec) ----------------
TotEng = -3276.8810 KinEng = 678.4614 Temp = 314.3781
PotEng = -3955.3424 E_bond = 0.8181 E_angle = 2.3730
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.0840
E_coul = 27061.3906 E_long = -31736.0081 Press = -363.7728
Volume = 10926.1715
SHAKE stats (type/ave/delta) on step 1470000
2 0.956962 8.08353e-06
2 104.52 0.000529044
---------------- Step 1470000 ----- CPU = 14027.9788 (sec) ----------------
TotEng = -3355.4384 KinEng = 623.6510 Temp = 288.9806
PotEng = -3979.0894 E_bond = 0.0715 E_angle = 1.5256
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7624
E_coul = 26980.9738 E_long = -31737.4227 Press = 1001.0570
Volume = 10622.5121
SHAKE stats (type/ave/delta) on step 1475000
2 0.957063 6.53615e-06
2 104.52 0.000428598
---------------- Step 1475000 ----- CPU = 14076.2820 (sec) ----------------
TotEng = -3290.1415 KinEng = 634.6356 Temp = 294.0706
PotEng = -3924.7771 E_bond = 0.3768 E_angle = 0.9459
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8138
E_coul = 27065.5858 E_long = -31736.4995 Press = -98.4177
Volume = 11167.8904
SHAKE stats (type/ave/delta) on step 1480000
2 0.957047 6.04613e-06
2 104.52 0.00049924
---------------- Step 1480000 ----- CPU = 14124.9657 (sec) ----------------
TotEng = -3354.7501 KinEng = 617.5678 Temp = 286.1619
PotEng = -3972.3180 E_bond = 1.3282 E_angle = 1.2778
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4366
E_coul = 27018.8571 E_long = -31737.2177 Press = -288.6305
Volume = 11089.4850
SHAKE stats (type/ave/delta) on step 1485000
2 0.957056 9.43791e-06
2 104.52 0.000861878
---------------- Step 1485000 ----- CPU = 14173.6323 (sec) ----------------
TotEng = -3259.4198 KinEng = 685.6959 Temp = 317.7303
PotEng = -3945.1157 E_bond = 0.0427 E_angle = 1.2590
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0988
E_coul = 27035.9992 E_long = -31738.5155 Press = 49.8824
Volume = 11147.4149
SHAKE stats (type/ave/delta) on step 1490000
2 0.957 1.32093e-05
2 104.52 0.000948274
---------------- Step 1490000 ----- CPU = 14221.6115 (sec) ----------------
TotEng = -3216.0892 KinEng = 684.1865 Temp = 317.0309
PotEng = -3900.2757 E_bond = 0.0219 E_angle = 0.6400
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.4616
E_coul = 27120.4714 E_long = -31735.8705 Press = 106.3556
Volume = 10936.5110
SHAKE stats (type/ave/delta) on step 1495000
2 0.957029 4.57632e-06
2 104.52 0.000493848
---------------- Step 1495000 ----- CPU = 14269.6624 (sec) ----------------
TotEng = -3347.8270 KinEng = 660.0742 Temp = 305.8580
PotEng = -4007.9013 E_bond = 0.3055 E_angle = 2.4395
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7329
E_coul = 27013.2940 E_long = -31738.6731 Press = -1098.3589
Volume = 11144.3477
SHAKE stats (type/ave/delta) on step 1500000
2 0.957003 5.15996e-06
2 104.52 0.00041284
---------------- Step 1500000 ----- CPU = 14317.5232 (sec) ----------------
TotEng = -3332.0196 KinEng = 651.9249 Temp = 302.0819
PotEng = -3983.9446 E_bond = 0.3678 E_angle = 1.1966
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2871
E_coul = 26969.3403 E_long = -31735.1364 Press = 883.5411
Volume = 10797.8785
SHAKE stats (type/ave/delta) on step 1505000
2 0.957036 6.42507e-06
2 104.52 0.000544076
---------------- Step 1505000 ----- CPU = 14363.0084 (sec) ----------------
TotEng = -3297.8152 KinEng = 626.8610 Temp = 290.4680
PotEng = -3924.6762 E_bond = 0.2248 E_angle = 2.3727
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8395
E_coul = 27065.9004 E_long = -31735.0136 Press = -108.8672
Volume = 11257.2874
SHAKE stats (type/ave/delta) on step 1510000
2 0.956979 1.04601e-05
2 104.52 0.00096112
---------------- Step 1510000 ----- CPU = 14409.9112 (sec) ----------------
TotEng = -3288.1342 KinEng = 655.7745 Temp = 303.8657
PotEng = -3943.9087 E_bond = 0.9886 E_angle = 1.2301
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.3033
E_coul = 27084.1785 E_long = -31738.6092 Press = -561.9853
Volume = 10941.7039
SHAKE stats (type/ave/delta) on step 1515000
2 0.95704 4.91128e-06
2 104.52 0.000483904
---------------- Step 1515000 ----- CPU = 14456.2332 (sec) ----------------
TotEng = -3311.4102 KinEng = 639.5723 Temp = 296.3581
PotEng = -3950.9825 E_bond = 0.1845 E_angle = 1.8949
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.5179
E_coul = 27045.7798 E_long = -31737.3595 Press = -276.1184
Volume = 11175.2646
SHAKE stats (type/ave/delta) on step 1520000
2 0.95696 9.30526e-06
2 104.52 0.000758192
---------------- Step 1520000 ----- CPU = 14503.4296 (sec) ----------------
TotEng = -3306.4094 KinEng = 636.8786 Temp = 295.1099
PotEng = -3943.2881 E_bond = 0.0636 E_angle = 2.9096
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.8819
E_coul = 27086.0304 E_long = -31737.1735 Press = -620.9091
Volume = 10960.2307
SHAKE stats (type/ave/delta) on step 1525000
2 0.957019 4.51423e-06
2 104.52 0.000425206
---------------- Step 1525000 ----- CPU = 14549.5159 (sec) ----------------
TotEng = -3262.5733 KinEng = 681.7496 Temp = 315.9017
PotEng = -3944.3228 E_bond = 0.7487 E_angle = 2.9774
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8184
E_coul = 27067.5281 E_long = -31739.3953 Press = -187.4467
Volume = 10919.3370
SHAKE stats (type/ave/delta) on step 1530000
2 0.95701 6.27054e-06
2 104.52 0.000517073
---------------- Step 1530000 ----- CPU = 14596.6209 (sec) ----------------
TotEng = -3238.1076 KinEng = 668.9729 Temp = 309.9814
PotEng = -3907.0804 E_bond = 1.7258 E_angle = 1.4754
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9607
E_coul = 27124.9309 E_long = -31735.1732 Press = -453.3267
Volume = 10982.8301
SHAKE stats (type/ave/delta) on step 1535000
2 0.957003 7.03012e-06
2 104.52 0.000579283
---------------- Step 1535000 ----- CPU = 14644.4397 (sec) ----------------
TotEng = -3370.9415 KinEng = 601.4332 Temp = 278.6856
PotEng = -3972.3747 E_bond = 0.5022 E_angle = 5.1483
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.2954
E_coul = 27009.8583 E_long = -31737.1788 Press = -69.0476
Volume = 10845.9989
SHAKE stats (type/ave/delta) on step 1540000
2 0.957006 1.28218e-05
2 104.52 0.000987519
---------------- Step 1540000 ----- CPU = 14693.0617 (sec) ----------------
TotEng = -3272.9019 KinEng = 664.6055 Temp = 307.9577
PotEng = -3937.5074 E_bond = 2.8821 E_angle = 3.3268
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.4613
E_coul = 27098.3655 E_long = -31735.5431 Press = -844.4310
Volume = 11126.4584
SHAKE stats (type/ave/delta) on step 1545000
2 0.957036 4.61444e-06
2 104.52 0.000365539
---------------- Step 1545000 ----- CPU = 14741.2404 (sec) ----------------
TotEng = -3210.0512 KinEng = 660.2462 Temp = 305.9377
PotEng = -3870.2974 E_bond = 0.2511 E_angle = 3.2246
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.1569
E_coul = 27185.0406 E_long = -31735.9707 Press = -794.2839
Volume = 11129.4600
SHAKE stats (type/ave/delta) on step 1550000
2 0.956987 5.44024e-06
2 104.52 0.000439955
---------------- Step 1550000 ----- CPU = 14789.4370 (sec) ----------------
TotEng = -3327.9315 KinEng = 648.3330 Temp = 300.4175
PotEng = -3976.2645 E_bond = 0.6730 E_angle = 1.6676
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8314
E_coul = 27005.3308 E_long = -31736.7674 Press = 245.9373
Volume = 10789.6600
SHAKE stats (type/ave/delta) on step 1555000
2 0.957016 7.15724e-06
2 104.52 0.000484941
---------------- Step 1555000 ----- CPU = 14837.7165 (sec) ----------------
TotEng = -3311.9871 KinEng = 660.5891 Temp = 306.0966
PotEng = -3972.5761 E_bond = 0.7228 E_angle = 4.9183
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.2436
E_coul = 27038.2337 E_long = -31736.6946 Press = -1029.4436
Volume = 11092.7818
SHAKE stats (type/ave/delta) on step 1560000
2 0.956903 9.43674e-06
2 104.52 0.00144853
---------------- Step 1560000 ----- CPU = 14885.8670 (sec) ----------------
TotEng = -3258.7214 KinEng = 630.1454 Temp = 291.9899
PotEng = -3888.8668 E_bond = 1.7853 E_angle = 2.6046
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2706
E_coul = 27101.2651 E_long = -31732.7924 Press = 615.4499
Volume = 10871.3895
SHAKE stats (type/ave/delta) on step 1565000
2 0.95697 6.23404e-06
2 104.52 0.00048253
---------------- Step 1565000 ----- CPU = 14934.6832 (sec) ----------------
TotEng = -3273.5599 KinEng = 644.8659 Temp = 298.8110
PotEng = -3918.4257 E_bond = 1.7031 E_angle = 1.0506
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7764
E_coul = 27100.3944 E_long = -31737.3502 Press = -7.2033
Volume = 10910.3340
SHAKE stats (type/ave/delta) on step 1570000
2 0.956976 9.47243e-06
2 104.52 0.000631488
---------------- Step 1570000 ----- CPU = 14982.8279 (sec) ----------------
TotEng = -3367.3257 KinEng = 608.9357 Temp = 282.1620
PotEng = -3976.2614 E_bond = 1.6731 E_angle = 2.0397
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6627
E_coul = 27001.0723 E_long = -31739.7093 Press = 441.3890
Volume = 11038.8801
SHAKE stats (type/ave/delta) on step 1575000
2 0.956997 6.90949e-06
2 104.52 0.000604998
---------------- Step 1575000 ----- CPU = 15030.3153 (sec) ----------------
TotEng = -3357.3085 KinEng = 625.0602 Temp = 289.6336
PotEng = -3982.3687 E_bond = 0.9787 E_angle = 3.9286
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.9821
E_coul = 26945.0418 E_long = -31737.2999 Press = 1530.5181
Volume = 10634.0819
SHAKE stats (type/ave/delta) on step 1580000
2 0.957025 5.63713e-06
2 104.52 0.000481769
---------------- Step 1580000 ----- CPU = 15078.1802 (sec) ----------------
TotEng = -3265.1869 KinEng = 652.5947 Temp = 302.3923
PotEng = -3917.7816 E_bond = 0.5940 E_angle = 1.7917
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.0152
E_coul = 27099.3484 E_long = -31735.5309 Press = -590.6812
Volume = 11223.1426
SHAKE stats (type/ave/delta) on step 1585000
2 0.956976 1.89102e-05
2 104.52 0.00258353
---------------- Step 1585000 ----- CPU = 15125.6506 (sec) ----------------
TotEng = -3329.6589 KinEng = 633.4112 Temp = 293.5032
PotEng = -3963.0701 E_bond = 0.9646 E_angle = 0.8059
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5742
E_coul = 26988.1044 E_long = -31732.5193 Press = 781.2038
Volume = 10774.0860
SHAKE stats (type/ave/delta) on step 1590000
2 0.956993 5.95557e-06
2 104.52 0.000589636
---------------- Step 1590000 ----- CPU = 15173.9140 (sec) ----------------
TotEng = -3276.9579 KinEng = 626.5242 Temp = 290.3120
PotEng = -3903.4821 E_bond = 0.7490 E_angle = 1.6998
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9726
E_coul = 27094.9215 E_long = -31736.8251 Press = -6.2058
Volume = 10954.2033
SHAKE stats (type/ave/delta) on step 1595000
2 0.956964 5.73787e-06
2 104.52 0.000523415
---------------- Step 1595000 ----- CPU = 15222.2444 (sec) ----------------
TotEng = -3316.5940 KinEng = 617.6906 Temp = 286.2188
PotEng = -3934.2845 E_bond = 1.8206 E_angle = 2.2101
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1255
E_coul = 27047.6460 E_long = -31735.0867 Press = -306.7136
Volume = 11153.6541
SHAKE stats (type/ave/delta) on step 1600000
2 0.956967 1.0783e-05
2 104.52 0.0011872
---------------- Step 1600000 ----- CPU = 15270.7417 (sec) ----------------
TotEng = -3321.8974 KinEng = 635.8317 Temp = 294.6248
PotEng = -3957.7291 E_bond = 1.1984 E_angle = 1.5388
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7244
E_coul = 27040.3585 E_long = -31737.5492 Press = -367.9571
Volume = 11072.0449
SHAKE stats (type/ave/delta) on step 1605000
2 0.957027 1.10982e-05
2 104.52 0.000635358
---------------- Step 1605000 ----- CPU = 15319.2050 (sec) ----------------
TotEng = -3289.2950 KinEng = 632.7880 Temp = 293.2145
PotEng = -3922.0831 E_bond = 0.9189 E_angle = 3.1540
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.9247
E_coul = 27099.8588 E_long = -31734.9394 Press = -499.4994
Volume = 10974.1569
SHAKE stats (type/ave/delta) on step 1610000
2 0.957002 1.35969e-05
2 104.52 0.000885895
---------------- Step 1610000 ----- CPU = 15367.3015 (sec) ----------------
TotEng = -3299.5506 KinEng = 645.4559 Temp = 299.0844
PotEng = -3945.0065 E_bond = 0.1080 E_angle = 1.1688
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9613
E_coul = 27045.4209 E_long = -31734.6655 Press = 109.2473
Volume = 11062.0040
SHAKE stats (type/ave/delta) on step 1615000
2 0.956964 4.7381e-06
2 104.52 0.000432508
---------------- Step 1615000 ----- CPU = 15415.4674 (sec) ----------------
TotEng = -3337.9463 KinEng = 648.5613 Temp = 300.5233
PotEng = -3986.5075 E_bond = 2.7840 E_angle = 2.8494
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1166
E_coul = 26984.1563 E_long = -31736.4139 Press = 127.3283
Volume = 11008.8862
SHAKE stats (type/ave/delta) on step 1620000
2 0.957013 6.79509e-06
2 104.52 0.000604846
---------------- Step 1620000 ----- CPU = 15463.8733 (sec) ----------------
TotEng = -3329.2974 KinEng = 631.0739 Temp = 292.4202
PotEng = -3960.3712 E_bond = 0.7552 E_angle = 3.1276
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.1551
E_coul = 26978.2596 E_long = -31737.6688 Press = 649.1432
Volume = 11049.3855
SHAKE stats (type/ave/delta) on step 1625000
2 0.957043 4.90652e-06
2 104.52 0.000406735
---------------- Step 1625000 ----- CPU = 15511.8948 (sec) ----------------
TotEng = -3281.3302 KinEng = 648.1112 Temp = 300.3148
PotEng = -3929.4415 E_bond = 1.3094 E_angle = 1.1514
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4018
E_coul = 27068.5422 E_long = -31738.8464 Press = 258.9615
Volume = 10950.6677
SHAKE stats (type/ave/delta) on step 1630000
2 0.956967 4.55965e-06
2 104.52 0.000419589
---------------- Step 1630000 ----- CPU = 15557.3580 (sec) ----------------
TotEng = -3304.0042 KinEng = 640.0843 Temp = 296.5953
PotEng = -3944.0885 E_bond = 1.5850 E_angle = 0.5161
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7611
E_coul = 27062.6683 E_long = -31736.6189 Press = 443.6710
Volume = 10639.1043
SHAKE stats (type/ave/delta) on step 1635000
2 0.956945 6.73778e-06
2 104.52 0.000429679
---------------- Step 1635000 ----- CPU = 15603.1656 (sec) ----------------
TotEng = -3316.9423 KinEng = 656.2882 Temp = 304.1037
PotEng = -3973.2306 E_bond = 1.2560 E_angle = 0.6905
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.1395
E_coul = 26967.2473 E_long = -31738.5639 Press = 1051.5869
Volume = 10993.0348
SHAKE stats (type/ave/delta) on step 1640000
2 0.957022 5.07272e-06
2 104.52 0.000418465
---------------- Step 1640000 ----- CPU = 15649.5037 (sec) ----------------
TotEng = -3292.6049 KinEng = 650.1881 Temp = 301.2771
PotEng = -3942.7930 E_bond = 0.0565 E_angle = 1.0175
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.9880
E_coul = 27023.6828 E_long = -31736.5378 Press = 600.9702
Volume = 11003.1796
SHAKE stats (type/ave/delta) on step 1645000
2 0.957015 6.27645e-06
2 104.52 0.000476858
---------------- Step 1645000 ----- CPU = 15695.0967 (sec) ----------------
TotEng = -3341.9343 KinEng = 612.1498 Temp = 283.6514
PotEng = -3954.0842 E_bond = 1.8106 E_angle = 1.5146
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.3848
E_coul = 27128.3112 E_long = -31738.1053 Press = -1984.8401
Volume = 10956.8496
SHAKE stats (type/ave/delta) on step 1650000
2 0.956937 7.33041e-06
2 104.52 0.000561999
---------------- Step 1650000 ----- CPU = 15740.8029 (sec) ----------------
TotEng = -3338.2772 KinEng = 614.9612 Temp = 284.9540
PotEng = -3953.2383 E_bond = 2.8766 E_angle = 0.8925
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0554
E_coul = 27044.2653 E_long = -31737.3281 Press = -234.7392
Volume = 11132.1294
SHAKE stats (type/ave/delta) on step 1655000
2 0.956972 9.07529e-06
2 104.52 0.000901936
---------------- Step 1655000 ----- CPU = 15788.9135 (sec) ----------------
TotEng = -3336.2215 KinEng = 653.4044 Temp = 302.7675
PotEng = -3989.6259 E_bond = 1.8312 E_angle = 1.4055
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.0759
E_coul = 26957.0307 E_long = -31739.9691 Press = 687.7061
Volume = 10927.7295
SHAKE stats (type/ave/delta) on step 1660000
2 0.956997 5.61722e-06
2 104.52 0.000781822
---------------- Step 1660000 ----- CPU = 15837.0728 (sec) ----------------
TotEng = -3251.9392 KinEng = 680.7976 Temp = 315.4606
PotEng = -3932.7368 E_bond = 0.9250 E_angle = 1.9368
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4234
E_coul = 27099.7427 E_long = -31738.7647 Press = -810.8406
Volume = 11132.3104
SHAKE stats (type/ave/delta) on step 1665000
2 0.956928 5.08238e-06
2 104.52 0.000447197
---------------- Step 1665000 ----- CPU = 15886.0733 (sec) ----------------
TotEng = -3385.8965 KinEng = 635.5609 Temp = 294.4993
PotEng = -4021.4574 E_bond = 0.5458 E_angle = 0.8047
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.6214
E_coul = 26910.5339 E_long = -31737.9633 Press = 602.9725
Volume = 10912.2110
SHAKE stats (type/ave/delta) on step 1670000
2 0.956984 7.01846e-06
2 104.52 0.000556973
---------------- Step 1670000 ----- CPU = 15934.2754 (sec) ----------------
TotEng = -3249.6990 KinEng = 682.3737 Temp = 316.1909
PotEng = -3932.0727 E_bond = 2.7122 E_angle = 1.5444
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1459
E_coul = 27037.4277 E_long = -31737.9030 Press = 559.9555
Volume = 10998.7222
SHAKE stats (type/ave/delta) on step 1675000
2 0.957006 7.97234e-06
2 104.52 0.000474158
---------------- Step 1675000 ----- CPU = 15982.2346 (sec) ----------------
TotEng = -3228.8709 KinEng = 684.3227 Temp = 317.0940
PotEng = -3913.1935 E_bond = 1.7010 E_angle = 0.6562
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.0991
E_coul = 27109.6415 E_long = -31739.2912 Press = 215.3868
Volume = 10784.1166
SHAKE stats (type/ave/delta) on step 1680000
2 0.956938 4.75917e-06
2 104.52 0.000380895
---------------- Step 1680000 ----- CPU = 16030.2905 (sec) ----------------
TotEng = -3348.5725 KinEng = 667.0860 Temp = 309.1071
PotEng = -4015.6585 E_bond = 2.0552 E_angle = 0.7593
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2126
E_coul = 27009.7874 E_long = -31737.4731 Press = -1509.6655
Volume = 11197.9938
SHAKE stats (type/ave/delta) on step 1685000
2 0.957032 5.25333e-06
2 104.52 0.000558172
---------------- Step 1685000 ----- CPU = 16078.9989 (sec) ----------------
TotEng = -3293.0291 KinEng = 642.0060 Temp = 297.4858
PotEng = -3935.0350 E_bond = 2.2406 E_angle = 1.1382
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6864
E_coul = 27068.3073 E_long = -31736.4075 Press = -264.2205
Volume = 11013.0715
SHAKE stats (type/ave/delta) on step 1690000
2 0.956973 1.38786e-05
2 104.52 0.00154613
---------------- Step 1690000 ----- CPU = 16126.7687 (sec) ----------------
TotEng = -3316.6187 KinEng = 657.0205 Temp = 304.4430
PotEng = -3973.6392 E_bond = 1.2391 E_angle = 1.9291
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5764
E_coul = 27019.7104 E_long = -31737.0942 Press = -442.5312
Volume = 11048.6834
SHAKE stats (type/ave/delta) on step 1695000
2 0.956977 4.75239e-06
2 104.52 0.000364964
---------------- Step 1695000 ----- CPU = 16174.7344 (sec) ----------------
TotEng = -3282.6196 KinEng = 647.3000 Temp = 299.9389
PotEng = -3929.9195 E_bond = 2.9260 E_angle = 3.6763
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2422
E_coul = 27035.5967 E_long = -31735.3607 Press = 641.5610
Volume = 11004.9708
SHAKE stats (type/ave/delta) on step 1700000
2 0.95703 8.29275e-06
2 104.52 0.000736529
---------------- Step 1700000 ----- CPU = 16223.1488 (sec) ----------------
TotEng = -3315.3869 KinEng = 621.7152 Temp = 288.0836
PotEng = -3937.1021 E_bond = 3.8213 E_angle = 0.4495
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1035
E_coul = 27036.0348 E_long = -31736.5112 Press = -32.8495
Volume = 11140.9287
SHAKE stats (type/ave/delta) on step 1705000
2 0.957023 1.03742e-05
2 104.52 0.000485554
---------------- Step 1705000 ----- CPU = 16270.7531 (sec) ----------------
TotEng = -3303.7282 KinEng = 630.9309 Temp = 292.3539
PotEng = -3934.6592 E_bond = 3.4588 E_angle = 1.3098
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.3277
E_coul = 27099.8165 E_long = -31737.5720 Press = -576.4473
Volume = 11065.5577
SHAKE stats (type/ave/delta) on step 1710000
2 0.956984 5.32703e-06
2 104.52 0.000412609
---------------- Step 1710000 ----- CPU = 16318.8291 (sec) ----------------
TotEng = -3294.8852 KinEng = 637.0964 Temp = 295.2108
PotEng = -3931.9816 E_bond = 2.0283 E_angle = 1.3787
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.1215
E_coul = 27086.4407 E_long = -31735.9508 Press = -231.6832
Volume = 10866.9458
SHAKE stats (type/ave/delta) on step 1715000
2 0.956937 4.87183e-06
2 104.52 0.000428602
---------------- Step 1715000 ----- CPU = 16366.6964 (sec) ----------------
TotEng = -3251.0116 KinEng = 665.9908 Temp = 308.5996
PotEng = -3917.0023 E_bond = 0.4554 E_angle = 1.4649
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0604
E_coul = 27096.4490 E_long = -31737.4320 Press = -39.0768
Volume = 10984.6306
SHAKE stats (type/ave/delta) on step 1720000
2 0.957007 5.33972e-06
2 104.52 0.00047366
---------------- Step 1720000 ----- CPU = 16413.9824 (sec) ----------------
TotEng = -3328.9486 KinEng = 655.4154 Temp = 303.6993
PotEng = -3984.3640 E_bond = 0.4776 E_angle = 0.2960
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6093
E_coul = 27032.0240 E_long = -31739.7710 Press = -562.8203
Volume = 10896.1122
SHAKE stats (type/ave/delta) on step 1725000
2 0.957016 8.51658e-06
2 104.52 0.000542227
---------------- Step 1725000 ----- CPU = 16462.1796 (sec) ----------------
TotEng = -3249.0950 KinEng = 647.1339 Temp = 299.8619
PotEng = -3896.2289 E_bond = 1.1878 E_angle = 0.4523
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3706
E_coul = 27125.9050 E_long = -31739.1446 Press = -175.0795
Volume = 10980.7116
SHAKE stats (type/ave/delta) on step 1730000
2 0.956961 9.1399e-06
2 104.52 0.000670912
---------------- Step 1730000 ----- CPU = 16510.4095 (sec) ----------------
TotEng = -3333.1816 KinEng = 637.4127 Temp = 295.3574
PotEng = -3970.5943 E_bond = 0.7201 E_angle = 0.8543
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6603
E_coul = 27006.9373 E_long = -31736.7662 Press = 53.2362
Volume = 10966.1398
SHAKE stats (type/ave/delta) on step 1735000
2 0.956999 5.62492e-06
2 104.52 0.000444988
---------------- Step 1735000 ----- CPU = 16559.9227 (sec) ----------------
TotEng = -3248.0887 KinEng = 657.8599 Temp = 304.8320
PotEng = -3905.9486 E_bond = 0.5788 E_angle = 0.5189
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.1426
E_coul = 27152.1055 E_long = -31737.2943 Press = -861.7507
Volume = 10932.0429
SHAKE stats (type/ave/delta) on step 1740000
2 0.957037 4.84127e-06
2 104.52 0.000442592
---------------- Step 1740000 ----- CPU = 16608.6604 (sec) ----------------
TotEng = -3253.3672 KinEng = 641.5434 Temp = 297.2715
PotEng = -3894.9106 E_bond = 1.0345 E_angle = 1.7651
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9616
E_coul = 27150.1108 E_long = -31738.7826 Press = -393.8146
Volume = 10862.4407
SHAKE stats (type/ave/delta) on step 1745000
2 0.957005 8.92616e-06
2 104.52 0.000900265
---------------- Step 1745000 ----- CPU = 16656.6113 (sec) ----------------
TotEng = -3324.9191 KinEng = 614.7187 Temp = 284.8417
PotEng = -3939.6378 E_bond = 1.1104 E_angle = 2.3925
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2753
E_coul = 27035.6964 E_long = -31738.1124 Press = 580.1652
Volume = 10782.4719
SHAKE stats (type/ave/delta) on step 1750000
2 0.957009 4.48207e-06
2 104.52 0.0004101
---------------- Step 1750000 ----- CPU = 16704.8561 (sec) ----------------
TotEng = -3294.3613 KinEng = 638.4990 Temp = 295.8608
PotEng = -3932.8603 E_bond = 1.1601 E_angle = 4.2040
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9824
E_coul = 27067.3863 E_long = -31734.5931 Press = -258.8826
Volume = 11101.7524
SHAKE stats (type/ave/delta) on step 1755000
2 0.957061 8.15186e-06
2 104.52 0.000655715
---------------- Step 1755000 ----- CPU = 16750.4031 (sec) ----------------
TotEng = -3208.6172 KinEng = 652.1765 Temp = 302.1985
PotEng = -3860.7937 E_bond = 0.9047 E_angle = 2.0702
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.7521
E_coul = 27182.9687 E_long = -31735.4894 Press = -603.7459
Volume = 11131.7482
SHAKE stats (type/ave/delta) on step 1760000
2 0.957042 5.52322e-06
2 104.52 0.000393878
---------------- Step 1760000 ----- CPU = 16797.0703 (sec) ----------------
TotEng = -3330.8147 KinEng = 623.4775 Temp = 288.9003
PotEng = -3954.2922 E_bond = 0.6344 E_angle = 2.2195
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7195
E_coul = 27020.4823 E_long = -31735.3478 Press = 858.5604
Volume = 10648.2618
SHAKE stats (type/ave/delta) on step 1765000
2 0.957008 5.88549e-06
2 104.52 0.000577457
---------------- Step 1765000 ----- CPU = 16843.1211 (sec) ----------------
TotEng = -3297.7730 KinEng = 641.7639 Temp = 297.3736
PotEng = -3939.5369 E_bond = 1.3918 E_angle = 2.3098
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.0247
E_coul = 26969.8353 E_long = -31734.0985 Press = 1300.5244
Volume = 11139.9642
SHAKE stats (type/ave/delta) on step 1770000
2 0.956997 5.63067e-06
2 104.52 0.000516422
---------------- Step 1770000 ----- CPU = 16887.3766 (sec) ----------------
TotEng = -3306.2721 KinEng = 632.7746 Temp = 293.2082
PotEng = -3939.0466 E_bond = 0.7999 E_angle = 0.4666
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.9591
E_coul = 27103.5901 E_long = -31737.8624 Press = -934.4849
Volume = 11229.0782
SHAKE stats (type/ave/delta) on step 1775000
2 0.957008 1.30721e-05
2 104.52 0.000728545
---------------- Step 1775000 ----- CPU = 16930.8307 (sec) ----------------
TotEng = -3299.7738 KinEng = 652.9927 Temp = 302.5767
PotEng = -3952.7665 E_bond = 1.1442 E_angle = 1.0585
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5996
E_coul = 27034.2469 E_long = -31737.8157 Press = 155.4287
Volume = 10940.9096
SHAKE stats (type/ave/delta) on step 1780000
2 0.957052 5.12079e-06
2 104.52 0.000489961
---------------- Step 1780000 ----- CPU = 16977.2833 (sec) ----------------
TotEng = -3334.0401 KinEng = 629.0783 Temp = 291.4955
PotEng = -3963.1184 E_bond = 1.0971 E_angle = 0.7422
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8777
E_coul = 26993.9302 E_long = -31739.7657 Press = 627.0998
Volume = 11065.5922
SHAKE stats (type/ave/delta) on step 1785000
2 0.95703 1.01247e-05
2 104.52 0.00110197
---------------- Step 1785000 ----- CPU = 17024.2079 (sec) ----------------
TotEng = -3268.2687 KinEng = 648.4335 Temp = 300.4641
PotEng = -3916.7023 E_bond = 0.8788 E_angle = 0.4020
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.1145
E_coul = 27128.3985 E_long = -31736.4961 Press = -602.2326
Volume = 11026.5487
SHAKE stats (type/ave/delta) on step 1790000
2 0.956999 1.71471e-05
2 104.52 0.00134014
---------------- Step 1790000 ----- CPU = 17071.3150 (sec) ----------------
TotEng = -3271.9441 KinEng = 649.4105 Temp = 300.9168
PotEng = -3921.3546 E_bond = 0.6489 E_angle = 0.6422
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5250
E_coul = 27066.0299 E_long = -31736.2006 Press = 195.8166
Volume = 11015.5383
SHAKE stats (type/ave/delta) on step 1795000
2 0.956991 7.36077e-06
2 104.52 0.000858324
---------------- Step 1795000 ----- CPU = 17119.1112 (sec) ----------------
TotEng = -3276.5782 KinEng = 642.8745 Temp = 297.8882
PotEng = -3919.4527 E_bond = 0.7846 E_angle = 1.2278
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.0250
E_coul = 27126.7365 E_long = -31736.2267 Press = -419.9070
Volume = 10814.9297
SHAKE stats (type/ave/delta) on step 1800000
2 0.957013 7.83633e-06
2 104.52 0.000615347
---------------- Step 1800000 ----- CPU = 17165.8301 (sec) ----------------
TotEng = -3294.1251 KinEng = 641.5546 Temp = 297.2766
PotEng = -3935.6797 E_bond = 1.2994 E_angle = 0.9763
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8829
E_coul = 27056.5657 E_long = -31736.4040 Press = 273.2838
Volume = 10915.7875
SHAKE stats (type/ave/delta) on step 1805000
2 0.957078 1.73766e-05
2 104.52 0.00142302
---------------- Step 1805000 ----- CPU = 17213.0602 (sec) ----------------
TotEng = -3245.4740 KinEng = 672.8447 Temp = 311.7755
PotEng = -3918.3187 E_bond = 1.1446 E_angle = 1.2507
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0414
E_coul = 27084.5350 E_long = -31736.2904 Press = -0.5234
Volume = 11053.9931
SHAKE stats (type/ave/delta) on step 1810000
2 0.957023 4.81195e-06
2 104.52 0.000448163
---------------- Step 1810000 ----- CPU = 17259.8958 (sec) ----------------
TotEng = -3293.3350 KinEng = 675.9787 Temp = 313.2277
PotEng = -3969.3137 E_bond = 1.6329 E_angle = 1.8763
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2795
E_coul = 27046.7499 E_long = -31736.8523 Press = -141.9181
Volume = 10760.1549
SHAKE stats (type/ave/delta) on step 1815000
2 0.956948 9.02247e-06
2 104.52 0.000863961
---------------- Step 1815000 ----- CPU = 17306.5099 (sec) ----------------
TotEng = -3333.7414 KinEng = 637.1420 Temp = 295.2319
PotEng = -3970.8834 E_bond = 0.3092 E_angle = 4.6374
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7623
E_coul = 27075.2320 E_long = -31736.8242 Press = -1317.7367
Volume = 10840.0922
SHAKE stats (type/ave/delta) on step 1820000
2 0.95696 7.16269e-06
2 104.52 0.000788439
---------------- Step 1820000 ----- CPU = 17353.5675 (sec) ----------------
TotEng = -3336.9215 KinEng = 644.9584 Temp = 298.8538
PotEng = -3981.8799 E_bond = 2.6366 E_angle = 1.1463
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5328
E_coul = 27004.2849 E_long = -31738.4805 Press = 308.2947
Volume = 10815.3377
SHAKE stats (type/ave/delta) on step 1825000
2 0.957 5.48962e-06
2 104.52 0.000404879
---------------- Step 1825000 ----- CPU = 17402.3460 (sec) ----------------
TotEng = -3303.5278 KinEng = 628.0178 Temp = 291.0041
PotEng = -3931.5456 E_bond = 0.9585 E_angle = 4.0375
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3253
E_coul = 27083.1149 E_long = -31738.9818 Press = -428.7272
Volume = 10895.7381
SHAKE stats (type/ave/delta) on step 1830000
2 0.957009 7.99228e-06
2 104.52 0.000503309
---------------- Step 1830000 ----- CPU = 17450.7504 (sec) ----------------
TotEng = -3287.1961 KinEng = 633.5809 Temp = 293.5818
PotEng = -3920.7770 E_bond = 1.5339 E_angle = 3.4434
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.2019
E_coul = 27156.7959 E_long = -31734.7521 Press = -1475.7429
Volume = 10849.9248
SHAKE stats (type/ave/delta) on step 1835000
2 0.957042 5.88317e-06
2 104.52 0.000508966
---------------- Step 1835000 ----- CPU = 17498.9376 (sec) ----------------
TotEng = -3274.4192 KinEng = 691.1193 Temp = 320.2434
PotEng = -3965.5385 E_bond = 0.9019 E_angle = 1.6179
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0811
E_coul = 26999.7360 E_long = -31737.8753 Press = 438.2655
Volume = 11020.3809
SHAKE stats (type/ave/delta) on step 1840000
2 0.956974 8.643e-06
2 104.52 0.000531554
---------------- Step 1840000 ----- CPU = 17546.5030 (sec) ----------------
TotEng = -3307.5453 KinEng = 635.9209 Temp = 294.6661
PotEng = -3943.4662 E_bond = 2.4841 E_angle = 2.2271
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6697
E_coul = 27030.2576 E_long = -31737.1047 Press = 612.1552
Volume = 10833.4780
SHAKE stats (type/ave/delta) on step 1845000
2 0.956948 5.17103e-06
2 104.52 0.000408615
---------------- Step 1845000 ----- CPU = 17594.6604 (sec) ----------------
TotEng = -3246.3617 KinEng = 653.7057 Temp = 302.9071
PotEng = -3900.0675 E_bond = 1.4313 E_angle = 4.5167
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 656.7115
E_coul = 27175.9251 E_long = -31738.6520 Press = -1427.1110
Volume = 11135.8353
SHAKE stats (type/ave/delta) on step 1850000
2 0.956963 1.0239e-05
2 104.52 0.000685449
---------------- Step 1850000 ----- CPU = 17642.7636 (sec) ----------------
TotEng = -3329.8404 KinEng = 655.6435 Temp = 303.8050
PotEng = -3985.4839 E_bond = 1.8494 E_angle = 1.3418
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.5444
E_coul = 26967.7191 E_long = -31737.9386 Press = 417.1159
Volume = 11085.6671
SHAKE stats (type/ave/delta) on step 1855000
2 0.956979 1.42221e-05
2 104.52 0.000948358
---------------- Step 1855000 ----- CPU = 17690.7763 (sec) ----------------
TotEng = -3323.2342 KinEng = 650.9825 Temp = 301.6452
PotEng = -3974.2167 E_bond = 3.3286 E_angle = 0.6137
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.1923
E_coul = 26994.2040 E_long = -31734.5553 Press = -257.3238
Volume = 11211.6839
SHAKE stats (type/ave/delta) on step 1860000
2 0.957029 6.68623e-06
2 104.52 0.000456937
---------------- Step 1860000 ----- CPU = 17739.9150 (sec) ----------------
TotEng = -3303.9390 KinEng = 664.4305 Temp = 307.8766
PotEng = -3968.3695 E_bond = 0.7278 E_angle = 0.8487
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6166
E_coul = 26988.0245 E_long = -31735.5870 Press = 499.6088
Volume = 11056.7880
SHAKE stats (type/ave/delta) on step 1865000
2 0.95699 5.25444e-06
2 104.52 0.000516341
---------------- Step 1865000 ----- CPU = 17788.0477 (sec) ----------------
TotEng = -3257.5787 KinEng = 660.1926 Temp = 305.9129
PotEng = -3917.7713 E_bond = 1.5893 E_angle = 0.3071
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1260
E_coul = 27080.4087 E_long = -31735.2024 Press = 205.0816
Volume = 11068.0230
SHAKE stats (type/ave/delta) on step 1870000
2 0.956993 4.42897e-06
2 104.52 0.000432226
---------------- Step 1870000 ----- CPU = 17836.2293 (sec) ----------------
TotEng = -3316.5068 KinEng = 653.2475 Temp = 302.6947
PotEng = -3969.7543 E_bond = 1.7120 E_angle = 2.6960
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8528
E_coul = 27012.0650 E_long = -31737.0800 Press = 219.9920
Volume = 10874.1728
SHAKE stats (type/ave/delta) on step 1875000
2 0.957034 7.57984e-06
2 104.52 0.000579246
---------------- Step 1875000 ----- CPU = 17883.9462 (sec) ----------------
TotEng = -3300.7782 KinEng = 641.9893 Temp = 297.4780
PotEng = -3942.7674 E_bond = 1.0898 E_angle = 1.1916
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4294
E_coul = 27040.2929 E_long = -31736.7712 Press = -13.7910
Volume = 11058.9377
SHAKE stats (type/ave/delta) on step 1880000
2 0.956947 8.79465e-06
2 104.52 0.000800969
---------------- Step 1880000 ----- CPU = 17928.8938 (sec) ----------------
TotEng = -3327.7515 KinEng = 649.2890 Temp = 300.8605
PotEng = -3977.0405 E_bond = 1.1565 E_angle = 2.2769
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.8438
E_coul = 26956.7691 E_long = -31739.0868 Press = 1282.5198
Volume = 10784.6532
SHAKE stats (type/ave/delta) on step 1885000
2 0.957029 5.58641e-06
2 104.52 0.000488078
---------------- Step 1885000 ----- CPU = 17974.6844 (sec) ----------------
TotEng = -3350.8283 KinEng = 603.3595 Temp = 279.5782
PotEng = -3954.1878 E_bond = 1.9558 E_angle = 2.2053
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.3332
E_coul = 27032.1533 E_long = -31737.8354 Press = 38.9917
Volume = 10809.1722
SHAKE stats (type/ave/delta) on step 1890000
2 0.95698 5.78715e-06
2 104.52 0.000497769
---------------- Step 1890000 ----- CPU = 18021.1274 (sec) ----------------
TotEng = -3295.4616 KinEng = 666.9202 Temp = 309.0303
PotEng = -3962.3819 E_bond = 1.9518 E_angle = 1.5052
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.7196
E_coul = 26968.5778 E_long = -31737.1363 Press = 1234.1435
Volume = 10908.3814
SHAKE stats (type/ave/delta) on step 1895000
2 0.956997 1.08629e-05
2 104.52 0.000810739
---------------- Step 1895000 ----- CPU = 18065.5895 (sec) ----------------
TotEng = -3330.7965 KinEng = 612.1902 Temp = 283.6700
PotEng = -3942.9867 E_bond = 0.8763 E_angle = 1.4053
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6997
E_coul = 27086.5161 E_long = -31737.4842 Press = -298.1072
Volume = 10783.9115
SHAKE stats (type/ave/delta) on step 1900000
2 0.956963 4.97044e-06
2 104.52 0.000485627
---------------- Step 1900000 ----- CPU = 18110.7668 (sec) ----------------
TotEng = -3307.9336 KinEng = 651.4661 Temp = 301.8693
PotEng = -3959.3996 E_bond = 0.5939 E_angle = 0.5695
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8999
E_coul = 27013.6812 E_long = -31740.1443 Press = 676.9874
Volume = 10889.1152
SHAKE stats (type/ave/delta) on step 1905000
2 0.957027 1.29693e-05
2 104.52 0.00113969
---------------- Step 1905000 ----- CPU = 18158.5080 (sec) ----------------
TotEng = -3311.4547 KinEng = 620.7947 Temp = 287.6571
PotEng = -3932.2494 E_bond = 0.2361 E_angle = 1.6242
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.8819
E_coul = 27104.2986 E_long = -31736.2902 Press = -391.0350
Volume = 10739.4901
SHAKE stats (type/ave/delta) on step 1910000
2 0.95706 8.61314e-06
2 104.52 0.000527818
---------------- Step 1910000 ----- CPU = 18206.9930 (sec) ----------------
TotEng = -3347.6901 KinEng = 612.9644 Temp = 284.0288
PotEng = -3960.6545 E_bond = 2.6058 E_angle = 0.9025
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.8038
E_coul = 27104.2252 E_long = -31736.1918 Press = -1642.2574
Volume = 10947.7446
SHAKE stats (type/ave/delta) on step 1915000
2 0.957011 5.38254e-06
2 104.52 0.000493962
---------------- Step 1915000 ----- CPU = 18255.9825 (sec) ----------------
TotEng = -3339.9438 KinEng = 635.4252 Temp = 294.4365
PotEng = -3975.3691 E_bond = 2.8409 E_angle = 2.4007
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.3271
E_coul = 26951.5830 E_long = -31737.5208 Press = 546.7694
Volume = 11046.2342
SHAKE stats (type/ave/delta) on step 1920000
2 0.957003 6.73837e-06
2 104.52 0.000487341
---------------- Step 1920000 ----- CPU = 18304.9727 (sec) ----------------
TotEng = -3269.4937 KinEng = 658.2411 Temp = 305.0086
PotEng = -3927.7347 E_bond = 1.9845 E_angle = 2.4380
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.2565
E_coul = 27055.0969 E_long = -31735.5106 Press = 728.5068
Volume = 10832.7312
SHAKE stats (type/ave/delta) on step 1925000
2 0.956978 6.68442e-06
2 104.52 0.000657959
---------------- Step 1925000 ----- CPU = 18352.7388 (sec) ----------------
TotEng = -3329.8488 KinEng = 621.4757 Temp = 287.9727
PotEng = -3951.3245 E_bond = 0.5595 E_angle = 1.6438
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6665
E_coul = 27058.9863 E_long = -31737.1805 Press = -530.2923
Volume = 11063.1986
SHAKE stats (type/ave/delta) on step 1930000
2 0.957011 4.84113e-06
2 104.52 0.000477614
---------------- Step 1930000 ----- CPU = 18399.4244 (sec) ----------------
TotEng = -3371.5053 KinEng = 650.9721 Temp = 301.6404
PotEng = -4022.4774 E_bond = 0.6302 E_angle = 2.2228
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0510
E_coul = 26930.3554 E_long = -31735.7369 Press = -17.6381
Volume = 11040.9196
SHAKE stats (type/ave/delta) on step 1935000
2 0.95703 7.28535e-06
2 104.52 0.000573541
---------------- Step 1935000 ----- CPU = 18447.3285 (sec) ----------------
TotEng = -3241.2551 KinEng = 666.0673 Temp = 308.6350
PotEng = -3907.3224 E_bond = 2.7455 E_angle = 2.2689
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 656.8306
E_coul = 27168.4006 E_long = -31737.5681 Press = -1188.2598
Volume = 11030.5777
SHAKE stats (type/ave/delta) on step 1940000
2 0.957051 7.82625e-06
2 104.52 0.000507891
---------------- Step 1940000 ----- CPU = 18496.0545 (sec) ----------------
TotEng = -3325.7232 KinEng = 623.0256 Temp = 288.6908
PotEng = -3948.7488 E_bond = 0.6834 E_angle = 1.2674
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6518
E_coul = 27069.1768 E_long = -31738.5282 Press = -530.7905
Volume = 11051.2344
SHAKE stats (type/ave/delta) on step 1945000
2 0.957041 7.47425e-06
2 104.52 0.000414658
---------------- Step 1945000 ----- CPU = 18543.9420 (sec) ----------------
TotEng = -3327.9664 KinEng = 616.9613 Temp = 285.8808
PotEng = -3944.9277 E_bond = 0.9088 E_angle = 0.5895
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.0182
E_coul = 27055.8648 E_long = -31736.3090 Press = 604.8628
Volume = 10616.5594
SHAKE stats (type/ave/delta) on step 1950000
2 0.956999 7.69569e-06
2 104.52 0.000579507
---------------- Step 1950000 ----- CPU = 18591.8830 (sec) ----------------
TotEng = -3320.3166 KinEng = 657.1211 Temp = 304.4897
PotEng = -3977.4377 E_bond = 0.2219 E_angle = 2.9230
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5904
E_coul = 26997.4777 E_long = -31737.6507 Press = -54.7152
Volume = 11049.6384
SHAKE stats (type/ave/delta) on step 1955000
2 0.956976 1.216e-05
2 104.52 0.00153349
---------------- Step 1955000 ----- CPU = 18639.9106 (sec) ----------------
TotEng = -3264.6311 KinEng = 675.7439 Temp = 313.1189
PotEng = -3940.3751 E_bond = 2.0334 E_angle = 3.0291
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.2091
E_coul = 27031.6567 E_long = -31734.3033 Press = 764.6312
Volume = 10851.9400
SHAKE stats (type/ave/delta) on step 1960000
2 0.95699 8.48691e-06
2 104.52 0.00061512
---------------- Step 1960000 ----- CPU = 18687.9245 (sec) ----------------
TotEng = -3308.5195 KinEng = 631.8878 Temp = 292.7973
PotEng = -3940.4073 E_bond = 3.5486 E_angle = 1.6922
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3123
E_coul = 27055.0216 E_long = -31735.9821 Press = -283.2373
Volume = 10947.6073
SHAKE stats (type/ave/delta) on step 1965000
2 0.956978 6.27681e-06
2 104.52 0.000480132
---------------- Step 1965000 ----- CPU = 18735.5859 (sec) ----------------
TotEng = -3268.1285 KinEng = 663.9854 Temp = 307.6704
PotEng = -3932.1140 E_bond = 1.6907 E_angle = 1.1645
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.1699
E_coul = 27022.3486 E_long = -31738.4876 Press = 1009.0134
Volume = 11057.8622
SHAKE stats (type/ave/delta) on step 1970000
2 0.956956 5.40465e-06
2 104.52 0.000462651
---------------- Step 1970000 ----- CPU = 18784.1087 (sec) ----------------
TotEng = -3338.3301 KinEng = 634.6335 Temp = 294.0696
PotEng = -3972.9636 E_bond = 0.4771 E_angle = 1.9628
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7876
E_coul = 26979.6877 E_long = -31736.8788 Press = 485.1180
Volume = 11037.6740
SHAKE stats (type/ave/delta) on step 1975000
2 0.956982 7.50841e-06
2 104.52 0.000512176
---------------- Step 1975000 ----- CPU = 18831.7384 (sec) ----------------
TotEng = -3341.9239 KinEng = 633.8873 Temp = 293.7238
PotEng = -3975.8111 E_bond = 1.3391 E_angle = 1.6183
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0370
E_coul = 27015.0547 E_long = -31736.8602 Press = -513.8174
Volume = 11185.9876
SHAKE stats (type/ave/delta) on step 1980000
2 0.956966 5.44033e-06
2 104.52 0.000572872
---------------- Step 1980000 ----- CPU = 18880.1463 (sec) ----------------
TotEng = -3237.5420 KinEng = 671.5949 Temp = 311.1964
PotEng = -3909.1369 E_bond = 0.6658 E_angle = 1.8762
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3851
E_coul = 27104.5916 E_long = -31735.6555 Press = -332.6153
Volume = 10948.0469
SHAKE stats (type/ave/delta) on step 1985000
2 0.957027 6.15912e-06
2 104.52 0.000853542
---------------- Step 1985000 ----- CPU = 18929.4453 (sec) ----------------
TotEng = -3286.1743 KinEng = 641.4920 Temp = 297.2476
PotEng = -3927.6663 E_bond = 0.4656 E_angle = 3.8239
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7371
E_coul = 27066.3519 E_long = -31734.0448 Press = -140.7352
Volume = 11078.3293
SHAKE stats (type/ave/delta) on step 1990000
2 0.957034 6.57687e-06
2 104.52 0.000489643
---------------- Step 1990000 ----- CPU = 18977.3309 (sec) ----------------
TotEng = -3317.0576 KinEng = 657.8739 Temp = 304.8385
PotEng = -3974.9316 E_bond = 1.1331 E_angle = 1.3301
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9295
E_coul = 27001.5772 E_long = -31737.9014 Press = 91.4296
Volume = 11088.3398
SHAKE stats (type/ave/delta) on step 1995000
2 0.95701 4.7425e-06
2 104.52 0.000433122
---------------- Step 1995000 ----- CPU = 19024.1304 (sec) ----------------
TotEng = -3309.0458 KinEng = 648.9564 Temp = 300.7064
PotEng = -3958.0022 E_bond = 0.7988 E_angle = 1.5072
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4452
E_coul = 26985.5850 E_long = -31738.3385 Press = 992.1787
Volume = 11022.3168
SHAKE stats (type/ave/delta) on step 2000000
2 0.957033 1.14314e-05
2 104.52 0.00119721
---------------- Step 2000000 ----- CPU = 19073.1388 (sec) ----------------
TotEng = -3338.8039 KinEng = 651.6728 Temp = 301.9651
PotEng = -3990.4767 E_bond = 0.1786 E_angle = 2.6130
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5196
E_coul = 27031.4670 E_long = -31738.2549 Press = -826.9246
Volume = 10865.5761
SHAKE stats (type/ave/delta) on step 2005000
2 0.956986 9.92551e-06
2 104.52 0.000898676
---------------- Step 2005000 ----- CPU = 19119.0893 (sec) ----------------
TotEng = -3276.5089 KinEng = 663.3352 Temp = 307.3691
PotEng = -3939.8441 E_bond = 0.6140 E_angle = 1.5074
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.1739
E_coul = 26992.3377 E_long = -31738.4772 Press = 1236.5333
Volume = 11126.2839
SHAKE stats (type/ave/delta) on step 2010000
2 0.956981 5.60134e-06
2 104.52 0.000505603
---------------- Step 2010000 ----- CPU = 19165.1649 (sec) ----------------
TotEng = -3275.8646 KinEng = 649.1820 Temp = 300.8109
PotEng = -3925.0466 E_bond = 0.5735 E_angle = 1.5014
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.1899
E_coul = 27042.9860 E_long = -31739.2974 Press = 948.7912
Volume = 10880.4769
SHAKE stats (type/ave/delta) on step 2015000
2 0.956975 8.4519e-06
2 104.52 0.000597865
---------------- Step 2015000 ----- CPU = 19211.2591 (sec) ----------------
TotEng = -3376.4282 KinEng = 606.9883 Temp = 281.2597
PotEng = -3983.4166 E_bond = 0.2913 E_angle = 1.5534
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.6653
E_coul = 26971.5780 E_long = -31737.5046 Press = 279.2555
Volume = 11072.4414
SHAKE stats (type/ave/delta) on step 2020000
2 0.957002 4.63307e-06
2 104.52 0.000452049
---------------- Step 2020000 ----- CPU = 19258.4315 (sec) ----------------
TotEng = -3320.2395 KinEng = 639.3293 Temp = 296.2455
PotEng = -3959.5688 E_bond = 0.8911 E_angle = 1.5694
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9325
E_coul = 27042.6631 E_long = -31738.6250 Press = -235.2539
Volume = 10950.7492
SHAKE stats (type/ave/delta) on step 2025000
2 0.956987 1.35275e-05
2 104.52 0.0011688
---------------- Step 2025000 ----- CPU = 19305.2265 (sec) ----------------
TotEng = -3277.1020 KinEng = 634.0404 Temp = 293.7948
PotEng = -3911.1424 E_bond = 2.2569 E_angle = 1.4463
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9536
E_coul = 27080.0650 E_long = -31739.8642 Press = 1116.5121
Volume = 10807.1391
SHAKE stats (type/ave/delta) on step 2030000
2 0.956976 5.22908e-06
2 104.52 0.000378366
---------------- Step 2030000 ----- CPU = 19353.9682 (sec) ----------------
TotEng = -3333.0836 KinEng = 654.2407 Temp = 303.1550
PotEng = -3987.3243 E_bond = 1.1288 E_angle = 1.2261
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9868
E_coul = 26998.5037 E_long = -31734.1696 Press = -624.6502
Volume = 11164.3265
SHAKE stats (type/ave/delta) on step 2035000
2 0.956996 7.66432e-06
2 104.52 0.00050343
---------------- Step 2035000 ----- CPU = 19402.5992 (sec) ----------------
TotEng = -3297.8287 KinEng = 641.4121 Temp = 297.2106
PotEng = -3939.2408 E_bond = 1.2095 E_angle = 1.3809
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7264
E_coul = 26998.5150 E_long = -31737.0726 Press = 1245.8494
Volume = 10992.9062
SHAKE stats (type/ave/delta) on step 2040000
2 0.956994 6.35607e-06
2 104.52 0.000570012
---------------- Step 2040000 ----- CPU = 19451.0663 (sec) ----------------
TotEng = -3233.6381 KinEng = 699.5078 Temp = 324.1303
PotEng = -3933.1459 E_bond = 1.3633 E_angle = 1.3288
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3490
E_coul = 27071.2297 E_long = -31736.4167 Press = 344.2476
Volume = 10953.3475
SHAKE stats (type/ave/delta) on step 2045000
2 0.957025 5.74219e-06
2 104.52 0.000416179
---------------- Step 2045000 ----- CPU = 19500.0833 (sec) ----------------
TotEng = -3272.4951 KinEng = 645.4685 Temp = 299.0902
PotEng = -3917.9637 E_bond = 0.3431 E_angle = 1.7647
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.9749
E_coul = 27111.1138 E_long = -31738.1602 Press = -540.5494
Volume = 10932.3781
SHAKE stats (type/ave/delta) on step 2050000
2 0.956999 5.70922e-06
2 104.52 0.000407692
---------------- Step 2050000 ----- CPU = 19548.1724 (sec) ----------------
TotEng = -3271.4469 KinEng = 636.2323 Temp = 294.8104
PotEng = -3907.6792 E_bond = 0.7360 E_angle = 1.4134
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.2741
E_coul = 27116.8138 E_long = -31737.9165 Press = -465.1142
Volume = 11258.9620
SHAKE stats (type/ave/delta) on step 2055000
2 0.956979 6.82178e-06
2 104.52 0.000508389
---------------- Step 2055000 ----- CPU = 19596.9648 (sec) ----------------
TotEng = -3233.6244 KinEng = 681.6684 Temp = 315.8641
PotEng = -3915.2928 E_bond = 1.6679 E_angle = 2.0495
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.1845
E_coul = 27141.1656 E_long = -31737.3603 Press = -214.2213
Volume = 10668.4942
SHAKE stats (type/ave/delta) on step 2060000
2 0.956982 1.04228e-05
2 104.52 0.000911313
---------------- Step 2060000 ----- CPU = 19645.2341 (sec) ----------------
TotEng = -3235.5520 KinEng = 686.6353 Temp = 318.1656
PotEng = -3922.1873 E_bond = 0.4376 E_angle = 0.4875
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1524
E_coul = 27086.1996 E_long = -31739.4643 Press = -162.3332
Volume = 11101.2497
SHAKE stats (type/ave/delta) on step 2065000
2 0.956948 5.17018e-06
2 104.52 0.00045293
---------------- Step 2065000 ----- CPU = 19693.3321 (sec) ----------------
TotEng = -3290.4359 KinEng = 663.6591 Temp = 307.5192
PotEng = -3954.0950 E_bond = 1.5997 E_angle = 0.8790
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5463
E_coul = 27028.5017 E_long = -31738.6219 Press = 154.5374
Volume = 11099.9248
SHAKE stats (type/ave/delta) on step 2070000
2 0.957011 5.38749e-06
2 104.52 0.000414238
---------------- Step 2070000 ----- CPU = 19740.5550 (sec) ----------------
TotEng = -3306.4723 KinEng = 663.2714 Temp = 307.3395
PotEng = -3969.7437 E_bond = 0.7878 E_angle = 0.9632
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5043
E_coul = 26991.1388 E_long = -31735.1378 Press = 432.9307
Volume = 11004.0755
SHAKE stats (type/ave/delta) on step 2075000
2 0.956973 4.94026e-06
2 104.52 0.00040874
---------------- Step 2075000 ----- CPU = 19788.4960 (sec) ----------------
TotEng = -3262.1671 KinEng = 609.1078 Temp = 282.2418
PotEng = -3871.2749 E_bond = 0.5834 E_angle = 2.2190
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.6084
E_coul = 27162.1590 E_long = -31732.8447 Press = -314.5225
Volume = 11030.6751
SHAKE stats (type/ave/delta) on step 2080000
2 0.956944 6.10331e-06
2 104.52 0.000514957
---------------- Step 2080000 ----- CPU = 19836.9537 (sec) ----------------
TotEng = -3272.7655 KinEng = 650.9092 Temp = 301.6113
PotEng = -3923.6747 E_bond = 0.0707 E_angle = 1.1610
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6955
E_coul = 27049.8265 E_long = -31738.4282 Press = 768.5741
Volume = 10927.7605
SHAKE stats (type/ave/delta) on step 2085000
2 0.957002 7.25198e-06
2 104.52 0.000529256
---------------- Step 2085000 ----- CPU = 19885.8409 (sec) ----------------
TotEng = -3281.1454 KinEng = 619.6945 Temp = 287.1473
PotEng = -3900.8399 E_bond = 1.1070 E_angle = 2.8000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3546
E_coul = 27120.4206 E_long = -31737.5221 Press = -154.0545
Volume = 10972.7950
SHAKE stats (type/ave/delta) on step 2090000
2 0.956936 1.47767e-05
2 104.52 0.00108554
---------------- Step 2090000 ----- CPU = 19934.0495 (sec) ----------------
TotEng = -3302.0930 KinEng = 642.1813 Temp = 297.5670
PotEng = -3944.2743 E_bond = 0.6030 E_angle = 1.7903
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2160
E_coul = 27103.8954 E_long = -31740.7790 Press = -1119.0600
Volume = 11095.9380
SHAKE stats (type/ave/delta) on step 2095000
2 0.956959 6.96884e-06
2 104.52 0.000622127
---------------- Step 2095000 ----- CPU = 19980.3104 (sec) ----------------
TotEng = -3189.3338 KinEng = 654.9500 Temp = 303.4836
PotEng = -3844.2838 E_bond = 1.1135 E_angle = 1.7955
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.3118
E_coul = 27204.2093 E_long = -31736.7138 Press = -514.2800
Volume = 11083.8060
SHAKE stats (type/ave/delta) on step 2100000
2 0.956979 5.07322e-06
2 104.52 0.000615103
---------------- Step 2100000 ----- CPU = 20027.8549 (sec) ----------------
TotEng = -3287.5210 KinEng = 681.8768 Temp = 315.9607
PotEng = -3969.3979 E_bond = 0.2870 E_angle = 1.9300
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.5446
E_coul = 27043.6286 E_long = -31735.7880 Press = -413.3333
Volume = 11000.4286
SHAKE stats (type/ave/delta) on step 2105000
2 0.957026 9.04336e-06
2 104.52 0.000501992
---------------- Step 2105000 ----- CPU = 20074.5644 (sec) ----------------
TotEng = -3241.8813 KinEng = 667.2425 Temp = 309.1796
PotEng = -3909.1237 E_bond = 1.7366 E_angle = 2.5910
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8766
E_coul = 27065.5907 E_long = -31738.9187 Press = 867.0908
Volume = 10918.3228
SHAKE stats (type/ave/delta) on step 2110000
2 0.957028 1.98762e-05
2 104.52 0.00142427
---------------- Step 2110000 ----- CPU = 20124.0278 (sec) ----------------
TotEng = -3268.8078 KinEng = 665.5042 Temp = 308.3741
PotEng = -3934.3120 E_bond = 1.9327 E_angle = 1.2948
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7268
E_coul = 27044.2345 E_long = -31736.5008 Press = 567.4897
Volume = 10788.4492
SHAKE stats (type/ave/delta) on step 2115000
2 0.956982 7.21593e-06
2 104.52 0.000710691
---------------- Step 2115000 ----- CPU = 20173.0245 (sec) ----------------
TotEng = -3252.0067 KinEng = 667.7603 Temp = 309.4195
PotEng = -3919.7670 E_bond = 0.6100 E_angle = 2.0363
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.9924
E_coul = 27142.0436 E_long = -31735.4493 Press = -1040.2239
Volume = 11060.5154
SHAKE stats (type/ave/delta) on step 2120000
2 0.95702 6.05763e-06
2 104.52 0.000493375
---------------- Step 2120000 ----- CPU = 20221.3832 (sec) ----------------
TotEng = -3251.5119 KinEng = 676.6157 Temp = 313.5229
PotEng = -3928.1276 E_bond = 1.1879 E_angle = 1.1231
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6958
E_coul = 27038.4768 E_long = -31732.6113 Press = 458.1767
Volume = 11134.4462
SHAKE stats (type/ave/delta) on step 2125000
2 0.956966 8.13861e-06
2 104.52 0.000748499
---------------- Step 2125000 ----- CPU = 20269.9940 (sec) ----------------
TotEng = -3303.5851 KinEng = 677.2868 Temp = 313.8338
PotEng = -3980.8719 E_bond = 0.6385 E_angle = 2.2926
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4964
E_coul = 26964.0786 E_long = -31736.3780 Press = 611.6923
Volume = 11050.8254
SHAKE stats (type/ave/delta) on step 2130000
2 0.957029 1.2768e-05
2 104.52 0.00112209
---------------- Step 2130000 ----- CPU = 20315.7423 (sec) ----------------
TotEng = -3197.9831 KinEng = 698.1501 Temp = 323.5012
PotEng = -3896.1332 E_bond = 0.6354 E_angle = 2.4860
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5102
E_coul = 27089.3573 E_long = -31736.1221 Press = 556.0986
Volume = 11102.4422
SHAKE stats (type/ave/delta) on step 2135000
2 0.95696 6.05079e-06
2 104.52 0.000488414
---------------- Step 2135000 ----- CPU = 20361.8381 (sec) ----------------
TotEng = -3293.6827 KinEng = 621.1522 Temp = 287.8228
PotEng = -3914.8349 E_bond = 0.3172 E_angle = 1.4180
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2547
E_coul = 27049.0227 E_long = -31734.8476 Press = 1012.9126
Volume = 10813.5303
SHAKE stats (type/ave/delta) on step 2140000
2 0.956966 4.76881e-06
2 104.52 0.000432965
---------------- Step 2140000 ----- CPU = 20407.2655 (sec) ----------------
TotEng = -3290.0084 KinEng = 638.8968 Temp = 296.0451
PotEng = -3928.9052 E_bond = 0.9558 E_angle = 2.7360
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.2393
E_coul = 27091.8355 E_long = -31738.6717 Press = -176.5957
Volume = 10897.8525
SHAKE stats (type/ave/delta) on step 2145000
2 0.956928 5.35552e-06
2 104.52 0.00054203
---------------- Step 2145000 ----- CPU = 20452.1492 (sec) ----------------
TotEng = -3244.5867 KinEng = 644.1071 Temp = 298.4594
PotEng = -3888.6938 E_bond = 0.1297 E_angle = 0.7319
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.8811
E_coul = 27136.7942 E_long = -31735.2306 Press = -227.9857
Volume = 11092.2877
SHAKE stats (type/ave/delta) on step 2150000
2 0.956965 6.24372e-06
2 104.52 0.000486739
---------------- Step 2150000 ----- CPU = 20497.1540 (sec) ----------------
TotEng = -3289.9806 KinEng = 679.6605 Temp = 314.9337
PotEng = -3969.6411 E_bond = 0.7061 E_angle = 1.8213
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5626
E_coul = 27009.2020 E_long = -31735.9331 Press = 136.6924
Volume = 11115.4344
SHAKE stats (type/ave/delta) on step 2155000
2 0.957016 6.07932e-06
2 104.52 0.000429598
---------------- Step 2155000 ----- CPU = 20544.8138 (sec) ----------------
TotEng = -3272.6039 KinEng = 631.1520 Temp = 292.4564
PotEng = -3903.7559 E_bond = 0.4308 E_angle = 1.0178
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4066
E_coul = 27100.4068 E_long = -31734.0178 Press = 258.9165
Volume = 10905.5975
SHAKE stats (type/ave/delta) on step 2160000
2 0.956949 7.62147e-06
2 104.52 0.000504499
---------------- Step 2160000 ----- CPU = 20593.3348 (sec) ----------------
TotEng = -3286.1642 KinEng = 621.1290 Temp = 287.8120
PotEng = -3907.2932 E_bond = 1.2285 E_angle = 2.2815
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8650
E_coul = 27069.6932 E_long = -31736.3614 Press = 514.9692
Volume = 11099.8765
SHAKE stats (type/ave/delta) on step 2165000
2 0.957038 4.44542e-06
2 104.52 0.000412884
---------------- Step 2165000 ----- CPU = 20642.8155 (sec) ----------------
TotEng = -3266.2856 KinEng = 651.2900 Temp = 301.7877
PotEng = -3917.5756 E_bond = 0.0580 E_angle = 1.2364
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1624
E_coul = 27050.9956 E_long = -31734.0280 Press = 1142.3026
Volume = 10863.9628
SHAKE stats (type/ave/delta) on step 2170000
2 0.957054 5.22967e-06
2 104.52 0.000480017
---------------- Step 2170000 ----- CPU = 20691.6042 (sec) ----------------
TotEng = -3272.9273 KinEng = 675.8234 Temp = 313.1557
PotEng = -3948.7506 E_bond = 0.8222 E_angle = 2.5224
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3045
E_coul = 27065.0106 E_long = -31734.4103 Press = -399.8811
Volume = 11090.4381
SHAKE stats (type/ave/delta) on step 2175000
2 0.956982 4.94784e-06
2 104.52 0.000392245
---------------- Step 2175000 ----- CPU = 20739.3712 (sec) ----------------
TotEng = -3266.1540 KinEng = 637.6785 Temp = 295.4805
PotEng = -3903.8324 E_bond = 0.5856 E_angle = 1.0879
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.2844
E_coul = 27164.9715 E_long = -31737.7619 Press = -956.2105
Volume = 11002.4208
SHAKE stats (type/ave/delta) on step 2180000
2 0.956987 9.19998e-06
2 104.52 0.00079501
---------------- Step 2180000 ----- CPU = 20786.8514 (sec) ----------------
TotEng = -3317.9472 KinEng = 639.3141 Temp = 296.2384
PotEng = -3957.2613 E_bond = 0.6007 E_angle = 1.4514
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2271
E_coul = 27046.8431 E_long = -31739.3837 Press = -214.9931
Volume = 11034.7589
SHAKE stats (type/ave/delta) on step 2185000
2 0.957003 5.91898e-06
2 104.52 0.000498249
---------------- Step 2185000 ----- CPU = 20834.4185 (sec) ----------------
TotEng = -3327.0166 KinEng = 635.7150 Temp = 294.5707
PotEng = -3962.7315 E_bond = 1.7686 E_angle = 1.8819
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.4634
E_coul = 27034.7576 E_long = -31738.6031 Press = -268.1233
Volume = 11044.5061
SHAKE stats (type/ave/delta) on step 2190000
2 0.957003 1.53275e-05
2 104.52 0.00175724
---------------- Step 2190000 ----- CPU = 20882.3311 (sec) ----------------
TotEng = -3320.4345 KinEng = 671.3130 Temp = 311.0658
PotEng = -3991.7475 E_bond = 2.6866 E_angle = 0.4724
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.9522
E_coul = 26973.5280 E_long = -31737.3867 Press = 532.8270
Volume = 10817.5013
SHAKE stats (type/ave/delta) on step 2195000
2 0.956958 7.19369e-06
2 104.52 0.000731135
---------------- Step 2195000 ----- CPU = 20929.5619 (sec) ----------------
TotEng = -3294.8474 KinEng = 657.1361 Temp = 304.4966
PotEng = -3951.9835 E_bond = 0.4338 E_angle = 1.2635
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3162
E_coul = 27044.6057 E_long = -31734.6028 Press = -628.9591
Volume = 11347.6522
SHAKE stats (type/ave/delta) on step 2200000
2 0.957036 4.53987e-06
2 104.52 0.000380317
---------------- Step 2200000 ----- CPU = 20977.4012 (sec) ----------------
TotEng = -3314.6488 KinEng = 632.8135 Temp = 293.2263
PotEng = -3947.4623 E_bond = 1.0934 E_angle = 1.8395
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2157
E_coul = 27015.0773 E_long = -31737.6882 Press = 608.4468
Volume = 11019.8283
SHAKE stats (type/ave/delta) on step 2205000
2 0.957005 6.15414e-06
2 104.52 0.000479957
---------------- Step 2205000 ----- CPU = 21026.0229 (sec) ----------------
TotEng = -3239.6451 KinEng = 675.7127 Temp = 313.1044
PotEng = -3915.3578 E_bond = 2.6551 E_angle = 1.1257
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.6816
E_coul = 27122.4983 E_long = -31737.3185 Press = -662.9655
Volume = 10948.1892
SHAKE stats (type/ave/delta) on step 2210000
2 0.957039 9.45652e-06
2 104.52 0.000830135
---------------- Step 2210000 ----- CPU = 21074.8764 (sec) ----------------
TotEng = -3280.3908 KinEng = 652.7087 Temp = 302.4451
PotEng = -3933.0995 E_bond = 3.7132 E_angle = 0.9099
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1792
E_coul = 27086.4879 E_long = -31734.3897 Press = -782.5441
Volume = 11051.2318
SHAKE stats (type/ave/delta) on step 2215000
2 0.956987 7.15381e-06
2 104.52 0.000736267
---------------- Step 2215000 ----- CPU = 21123.6034 (sec) ----------------
TotEng = -3270.8423 KinEng = 632.7816 Temp = 293.2115
PotEng = -3903.6239 E_bond = 1.1865 E_angle = 0.6571
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.1570
E_coul = 27054.8842 E_long = -31736.5087 Press = 1407.9303
Volume = 10822.9341
SHAKE stats (type/ave/delta) on step 2220000
2 0.956947 5.19294e-06
2 104.52 0.000443711
---------------- Step 2220000 ----- CPU = 21172.1535 (sec) ----------------
TotEng = -3273.8395 KinEng = 618.8056 Temp = 286.7354
PotEng = -3892.6451 E_bond = 1.3302 E_angle = 1.8402
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3363
E_coul = 27121.3066 E_long = -31733.4584 Press = 185.5441
Volume = 10937.0451
SHAKE stats (type/ave/delta) on step 2225000
2 0.957015 8.88246e-06
2 104.52 0.000814162
---------------- Step 2225000 ----- CPU = 21220.3490 (sec) ----------------
TotEng = -3355.7500 KinEng = 622.2403 Temp = 288.3270
PotEng = -3977.9904 E_bond = 0.8435 E_angle = 0.5897
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4522
E_coul = 26988.7628 E_long = -31736.6385 Press = -88.1458
Volume = 11197.6972
SHAKE stats (type/ave/delta) on step 2230000
2 0.956966 4.2675e-06
2 104.52 0.000374729
---------------- Step 2230000 ----- CPU = 21268.8942 (sec) ----------------
TotEng = -3340.9118 KinEng = 629.4039 Temp = 291.6463
PotEng = -3970.3157 E_bond = 0.5177 E_angle = 2.1909
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2565
E_coul = 27055.2136 E_long = -31736.4945 Press = -713.0786
Volume = 10846.5685
SHAKE stats (type/ave/delta) on step 2235000
2 0.957022 8.81386e-06
2 104.52 0.00058838
---------------- Step 2235000 ----- CPU = 21317.6841 (sec) ----------------
TotEng = -3312.1637 KinEng = 668.4165 Temp = 309.7236
PotEng = -3980.5802 E_bond = 0.2461 E_angle = 1.2266
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1102
E_coul = 26983.1306 E_long = -31736.2938 Press = 665.8778
Volume = 10814.5630
SHAKE stats (type/ave/delta) on step 2240000
2 0.95704 1.06728e-05
2 104.52 0.000678074
---------------- Step 2240000 ----- CPU = 21365.9022 (sec) ----------------
TotEng = -3293.5311 KinEng = 651.4771 Temp = 301.8744
PotEng = -3945.0082 E_bond = 2.0080 E_angle = 1.9256
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6706
E_coul = 27071.1065 E_long = -31739.7188 Press = -491.1946
Volume = 11045.1366
SHAKE stats (type/ave/delta) on step 2245000
2 0.956987 5.29612e-06
2 104.52 0.00043066
---------------- Step 2245000 ----- CPU = 21413.4275 (sec) ----------------
TotEng = -3238.2400 KinEng = 640.6319 Temp = 296.8491
PotEng = -3878.8719 E_bond = 1.4058 E_angle = 2.9383
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.5683
E_coul = 27175.3988 E_long = -31733.1830 Press = -1089.1387
Volume = 11226.9158
SHAKE stats (type/ave/delta) on step 2250000
2 0.956973 4.59917e-06
2 104.52 0.000375651
---------------- Step 2250000 ----- CPU = 21460.9390 (sec) ----------------
TotEng = -3255.8854 KinEng = 630.5709 Temp = 292.1871
PotEng = -3886.4563 E_bond = 1.6758 E_angle = 1.0710
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.5268
E_coul = 27147.0518 E_long = -31735.7818 Press = -945.5488
Volume = 11275.1501
SHAKE stats (type/ave/delta) on step 2255000
2 0.956939 9.67457e-06
2 104.52 0.000872883
---------------- Step 2255000 ----- CPU = 21506.3398 (sec) ----------------
TotEng = -3240.1982 KinEng = 664.5739 Temp = 307.9431
PotEng = -3904.7721 E_bond = 0.4312 E_angle = 1.0194
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 630.8492
E_coul = 27200.1352 E_long = -31737.2072 Press = -1687.2300
Volume = 11021.2675
SHAKE stats (type/ave/delta) on step 2260000
2 0.95703 1.29798e-05
2 104.52 0.000648982
---------------- Step 2260000 ----- CPU = 21551.8527 (sec) ----------------
TotEng = -3282.9730 KinEng = 631.7931 Temp = 292.7534
PotEng = -3914.7661 E_bond = 0.2268 E_angle = 2.7072
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2744
E_coul = 27078.1758 E_long = -31734.1503 Press = 54.1039
Volume = 10922.9634
SHAKE stats (type/ave/delta) on step 2265000
2 0.957035 7.42468e-06
2 104.52 0.000545054
---------------- Step 2265000 ----- CPU = 21597.5178 (sec) ----------------
TotEng = -3301.7104 KinEng = 653.1486 Temp = 302.6489
PotEng = -3954.8591 E_bond = 0.2881 E_angle = 2.9493
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.6599
E_coul = 27087.7145 E_long = -31736.4709 Press = -1186.7152
Volume = 11170.4930
SHAKE stats (type/ave/delta) on step 2270000
2 0.957024 5.52326e-06
2 104.52 0.000443451
---------------- Step 2270000 ----- CPU = 21642.8167 (sec) ----------------
TotEng = -3276.3431 KinEng = 655.3466 Temp = 303.6674
PotEng = -3931.6897 E_bond = 0.9047 E_angle = 1.3519
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.4984
E_coul = 27024.4585 E_long = -31736.9032 Press = 1610.4770
Volume = 10609.9167
SHAKE stats (type/ave/delta) on step 2275000
2 0.956992 6.51295e-06
2 104.52 0.00078878
---------------- Step 2275000 ----- CPU = 21688.2070 (sec) ----------------
TotEng = -3291.9280 KinEng = 656.6596 Temp = 304.2758
PotEng = -3948.5875 E_bond = 0.3875 E_angle = 1.3777
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.5863
E_coul = 27067.6736 E_long = -31737.6127 Press = -224.7311
Volume = 10948.0592
SHAKE stats (type/ave/delta) on step 2280000
2 0.956976 1.00514e-05
2 104.52 0.000610357
---------------- Step 2280000 ----- CPU = 21736.8912 (sec) ----------------
TotEng = -3316.6588 KinEng = 666.2796 Temp = 308.7334
PotEng = -3982.9384 E_bond = 0.8079 E_angle = 0.5722
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4979
E_coul = 27013.4251 E_long = -31738.2415 Press = -698.5822
Volume = 11131.2260
SHAKE stats (type/ave/delta) on step 2285000
2 0.956969 5.29663e-06
2 104.52 0.000496851
---------------- Step 2285000 ----- CPU = 21784.9936 (sec) ----------------
TotEng = -3277.8060 KinEng = 651.2660 Temp = 301.7766
PotEng = -3929.0719 E_bond = 0.5906 E_angle = 1.7032
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1332
E_coul = 27055.2896 E_long = -31733.7885 Press = 58.8377
Volume = 11168.5988
SHAKE stats (type/ave/delta) on step 2290000
2 0.956987 1.54635e-05
2 104.52 0.00140327
---------------- Step 2290000 ----- CPU = 21832.8303 (sec) ----------------
TotEng = -3267.9925 KinEng = 649.9538 Temp = 301.1685
PotEng = -3917.9463 E_bond = 0.9597 E_angle = 1.3229
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6025
E_coul = 27105.0128 E_long = -31736.8441 Press = -84.0372
Volume = 10847.6606
SHAKE stats (type/ave/delta) on step 2295000
2 0.957012 9.78794e-06
2 104.52 0.00083845
---------------- Step 2295000 ----- CPU = 21880.4850 (sec) ----------------
TotEng = -3257.6843 KinEng = 630.7442 Temp = 292.2674
PotEng = -3888.4285 E_bond = 0.6379 E_angle = 1.3116
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.0510
E_coul = 27153.2627 E_long = -31738.6917 Press = -155.5156
Volume = 10913.0700
SHAKE stats (type/ave/delta) on step 2300000
2 0.956953 4.976e-06
2 104.52 0.0005661
---------------- Step 2300000 ----- CPU = 21928.6777 (sec) ----------------
TotEng = -3290.0187 KinEng = 656.3824 Temp = 304.1474
PotEng = -3946.4011 E_bond = 0.1122 E_angle = 2.6029
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8571
E_coul = 27092.0043 E_long = -31735.9775 Press = -987.7793
Volume = 10967.0908
SHAKE stats (type/ave/delta) on step 2305000
2 0.956934 8.14907e-06
2 104.52 0.000871308
---------------- Step 2305000 ----- CPU = 21976.6654 (sec) ----------------
TotEng = -3224.3595 KinEng = 661.4308 Temp = 306.4867
PotEng = -3885.7903 E_bond = 0.2302 E_angle = 2.4210
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 642.5722
E_coul = 27205.2238 E_long = -31736.2375 Press = -1501.8498
Volume = 11108.9386
SHAKE stats (type/ave/delta) on step 2310000
2 0.957031 7.64921e-06
2 104.52 0.000755676
---------------- Step 2310000 ----- CPU = 22024.2214 (sec) ----------------
TotEng = -3357.6972 KinEng = 610.4385 Temp = 282.8584
PotEng = -3968.1357 E_bond = 0.8202 E_angle = 0.7568
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.6377
E_coul = 27041.2717 E_long = -31738.6221 Press = -538.1882
Volume = 11094.5928
SHAKE stats (type/ave/delta) on step 2315000
2 0.95692 6.27253e-06
2 104.52 0.000453879
---------------- Step 2315000 ----- CPU = 22072.6273 (sec) ----------------
TotEng = -3341.3473 KinEng = 640.4876 Temp = 296.7822
PotEng = -3981.8349 E_bond = 0.0952 E_angle = 1.1038
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2288
E_coul = 26996.7984 E_long = -31735.0611 Press = -109.7200
Volume = 11072.4413
SHAKE stats (type/ave/delta) on step 2320000
2 0.957083 8.13305e-06
2 104.52 0.000781041
---------------- Step 2320000 ----- CPU = 22120.7469 (sec) ----------------
TotEng = -3256.3365 KinEng = 682.7237 Temp = 316.3531
PotEng = -3939.0603 E_bond = 0.6076 E_angle = 0.9394
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.0266
E_coul = 27084.1947 E_long = -31732.8285 Press = -694.4769
Volume = 11143.2988
SHAKE stats (type/ave/delta) on step 2325000
2 0.957039 5.90568e-06
2 104.52 0.000460353
---------------- Step 2325000 ----- CPU = 22168.3529 (sec) ----------------
TotEng = -3265.9504 KinEng = 688.0735 Temp = 318.8321
PotEng = -3954.0239 E_bond = 0.5792 E_angle = 1.3432
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0357
E_coul = 27040.2447 E_long = -31736.2267 Press = 157.0943
Volume = 10865.7861
SHAKE stats (type/ave/delta) on step 2330000
2 0.956974 7.36079e-06
2 104.52 0.000704208
---------------- Step 2330000 ----- CPU = 22217.0161 (sec) ----------------
TotEng = -3310.4298 KinEng = 640.3671 Temp = 296.7264
PotEng = -3950.7968 E_bond = 0.3421 E_angle = 0.3403
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5687
E_coul = 27031.8932 E_long = -31737.9412 Press = 62.4059
Volume = 11092.6754
SHAKE stats (type/ave/delta) on step 2335000
2 0.957011 1.51794e-05
2 104.52 0.000898295
---------------- Step 2335000 ----- CPU = 22264.3821 (sec) ----------------
TotEng = -3338.1237 KinEng = 638.7919 Temp = 295.9965
PotEng = -3976.9156 E_bond = 0.2284 E_angle = 2.0150
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.0607
E_coul = 26947.6788 E_long = -31737.8985 Press = 1257.9914
Volume = 11012.4863
SHAKE stats (type/ave/delta) on step 2340000
2 0.956991 7.73991e-06
2 104.52 0.00068234
---------------- Step 2340000 ----- CPU = 22312.0430 (sec) ----------------
TotEng = -3323.6928 KinEng = 651.1610 Temp = 301.7279
PotEng = -3974.8539 E_bond = 0.4296 E_angle = 0.6769
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.2428
E_coul = 27047.3574 E_long = -31739.5605 Press = -703.6167
Volume = 11067.8711
SHAKE stats (type/ave/delta) on step 2345000
2 0.956998 1.061e-05
2 104.52 0.00097183
---------------- Step 2345000 ----- CPU = 22360.0245 (sec) ----------------
TotEng = -3260.1623 KinEng = 662.8055 Temp = 307.1236
PotEng = -3922.9679 E_bond = 0.7603 E_angle = 0.3585
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7727
E_coul = 27073.0117 E_long = -31736.8711 Press = 436.6507
Volume = 10889.4035
SHAKE stats (type/ave/delta) on step 2350000
2 0.956986 5.322e-06
2 104.52 0.00047669
---------------- Step 2350000 ----- CPU = 22408.3188 (sec) ----------------
TotEng = -3292.7564 KinEng = 659.7433 Temp = 305.7047
PotEng = -3952.4997 E_bond = 1.2559 E_angle = 1.1423
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5067
E_coul = 27082.1582 E_long = -31738.5629 Press = -722.0537
Volume = 11047.0488
SHAKE stats (type/ave/delta) on step 2355000
2 0.957027 1.00096e-05
2 104.52 0.00079093
---------------- Step 2355000 ----- CPU = 22457.5556 (sec) ----------------
TotEng = -3271.7967 KinEng = 626.9596 Temp = 290.5138
PotEng = -3898.7563 E_bond = 0.4841 E_angle = 0.9237
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.6767
E_coul = 27158.6282 E_long = -31737.4691 Press = -616.5026
Volume = 10935.6520
SHAKE stats (type/ave/delta) on step 2360000
2 0.957049 6.37222e-06
2 104.52 0.000598784
---------------- Step 2360000 ----- CPU = 22506.0232 (sec) ----------------
TotEng = -3232.0727 KinEng = 652.8128 Temp = 302.4933
PotEng = -3884.8855 E_bond = 0.3219 E_angle = 1.2355
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3735
E_coul = 27096.7828 E_long = -31732.5991 Press = 206.7949
Volume = 11220.4551
SHAKE stats (type/ave/delta) on step 2365000
2 0.957025 7.81676e-06
2 104.52 0.000802034
---------------- Step 2365000 ----- CPU = 22554.2383 (sec) ----------------
TotEng = -3305.9959 KinEng = 635.3891 Temp = 294.4197
PotEng = -3941.3850 E_bond = 1.8138 E_angle = 1.7082
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.6704
E_coul = 27081.7315 E_long = -31735.3089 Press = -655.8621
Volume = 10889.7435
SHAKE stats (type/ave/delta) on step 2370000
2 0.957031 8.42076e-06
2 104.52 0.00074654
---------------- Step 2370000 ----- CPU = 22602.6845 (sec) ----------------
TotEng = -3258.4836 KinEng = 662.9366 Temp = 307.1844
PotEng = -3921.4202 E_bond = 1.0788 E_angle = 1.1015
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.1128
E_coul = 27067.5799 E_long = -31737.2932 Press = 620.0008
Volume = 10898.1046
SHAKE stats (type/ave/delta) on step 2375000
2 0.957004 9.31263e-06
2 104.52 0.000745407
---------------- Step 2375000 ----- CPU = 22650.3173 (sec) ----------------
TotEng = -3291.1810 KinEng = 653.3217 Temp = 302.7291
PotEng = -3944.5027 E_bond = 0.4784 E_angle = 0.9291
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5623
E_coul = 27008.4684 E_long = -31736.9408 Press = 821.0804
Volume = 11036.5725
SHAKE stats (type/ave/delta) on step 2380000
2 0.957006 5.80047e-06
2 104.52 0.000427083
---------------- Step 2380000 ----- CPU = 22695.0997 (sec) ----------------
TotEng = -3312.9291 KinEng = 640.2586 Temp = 296.6761
PotEng = -3953.1877 E_bond = 0.5018 E_angle = 0.9992
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1945
E_coul = 27063.3208 E_long = -31738.2041 Press = -100.4428
Volume = 10858.0229
SHAKE stats (type/ave/delta) on step 2385000
2 0.956992 6.22943e-06
2 104.52 0.000529974
---------------- Step 2385000 ----- CPU = 22739.9885 (sec) ----------------
TotEng = -3211.0516 KinEng = 654.5269 Temp = 303.2876
PotEng = -3865.5785 E_bond = 1.1576 E_angle = 0.3608
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7400
E_coul = 27151.3674 E_long = -31735.2043 Press = 111.7950
Volume = 10978.4139
SHAKE stats (type/ave/delta) on step 2390000
2 0.956987 8.87829e-06
2 104.52 0.000960968
---------------- Step 2390000 ----- CPU = 22785.3863 (sec) ----------------
TotEng = -3290.5629 KinEng = 637.5816 Temp = 295.4356
PotEng = -3928.1445 E_bond = 0.8223 E_angle = 0.4640
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.8649
E_coul = 27099.6337 E_long = -31737.9294 Press = -442.4594
Volume = 10998.0330
SHAKE stats (type/ave/delta) on step 2395000
2 0.956981 5.37462e-06
2 104.52 0.000422199
---------------- Step 2395000 ----- CPU = 22831.5600 (sec) ----------------
TotEng = -3330.9780 KinEng = 642.1436 Temp = 297.5495
PotEng = -3973.1216 E_bond = 0.3166 E_angle = 0.7222
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2425
E_coul = 27073.6498 E_long = -31738.0526 Press = -609.1824
Volume = 10762.8302
SHAKE stats (type/ave/delta) on step 2400000
2 0.957058 6.00919e-06
2 104.52 0.000559939
---------------- Step 2400000 ----- CPU = 22877.7808 (sec) ----------------
TotEng = -3283.3067 KinEng = 630.0904 Temp = 291.9645
PotEng = -3913.3971 E_bond = 1.8366 E_angle = 0.3685
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4341
E_coul = 27088.6158 E_long = -31735.6523 Press = 691.2850
Volume = 10657.9516
SHAKE stats (type/ave/delta) on step 2405000
2 0.957024 1.0217e-05
2 104.52 0.000880325
---------------- Step 2405000 ----- CPU = 22926.2329 (sec) ----------------
TotEng = -3313.0232 KinEng = 658.5880 Temp = 305.1694
PotEng = -3971.6111 E_bond = 0.5531 E_angle = 1.2528
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1064
E_coul = 26994.6667 E_long = -31739.1901 Press = 681.5777
Volume = 10881.5470
SHAKE stats (type/ave/delta) on step 2410000
2 0.956972 1.20061e-05
2 104.52 0.000871859
---------------- Step 2410000 ----- CPU = 22974.2014 (sec) ----------------
TotEng = -3250.8072 KinEng = 656.7202 Temp = 304.3039
PotEng = -3907.5274 E_bond = 1.4756 E_angle = 2.4054
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6381
E_coul = 27093.4890 E_long = -31738.5355 Press = 310.3525
Volume = 11025.9670
SHAKE stats (type/ave/delta) on step 2415000
2 0.957072 6.57319e-06
2 104.52 0.000480464
---------------- Step 2415000 ----- CPU = 23022.7372 (sec) ----------------
TotEng = -3281.6683 KinEng = 652.8339 Temp = 302.5031
PotEng = -3934.5022 E_bond = 1.0796 E_angle = 0.5642
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3112
E_coul = 27054.6553 E_long = -31737.1125 Press = 397.2494
Volume = 10824.4866
SHAKE stats (type/ave/delta) on step 2420000
2 0.957014 9.57495e-06
2 104.52 0.000936738
---------------- Step 2420000 ----- CPU = 23071.6387 (sec) ----------------
TotEng = -3301.3862 KinEng = 637.7079 Temp = 295.4942
PotEng = -3939.0941 E_bond = 0.7404 E_angle = 0.8948
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.6206
E_coul = 26989.5455 E_long = -31734.8954 Press = 1143.0496
Volume = 11283.2803
SHAKE stats (type/ave/delta) on step 2425000
2 0.956948 8.48438e-06
2 104.52 0.000891214
---------------- Step 2425000 ----- CPU = 23120.0483 (sec) ----------------
TotEng = -3294.0387 KinEng = 644.7298 Temp = 298.7479
PotEng = -3938.7685 E_bond = 2.0097 E_angle = 1.8725
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1022
E_coul = 27063.8039 E_long = -31736.5568 Press = -202.9443
Volume = 10914.9118
SHAKE stats (type/ave/delta) on step 2430000
2 0.956974 5.27285e-06
2 104.52 0.000387484
---------------- Step 2430000 ----- CPU = 23167.1373 (sec) ----------------
TotEng = -3215.7629 KinEng = 687.6763 Temp = 318.6480
PotEng = -3903.4392 E_bond = 4.4661 E_angle = 1.3994
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9760
E_coul = 27131.0483 E_long = -31736.3290 Press = -246.5748
Volume = 11055.6696
SHAKE stats (type/ave/delta) on step 2435000
2 0.956947 6.6191e-06
2 104.52 0.000554268
---------------- Step 2435000 ----- CPU = 23215.9837 (sec) ----------------
TotEng = -3308.5729 KinEng = 633.9095 Temp = 293.7341
PotEng = -3942.4825 E_bond = 3.2837 E_angle = 2.2051
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6248
E_coul = 27021.1130 E_long = -31736.7090 Press = 606.4568
Volume = 11106.8656
SHAKE stats (type/ave/delta) on step 2440000
2 0.956962 6.98849e-06
2 104.52 0.000429454
---------------- Step 2440000 ----- CPU = 23264.3883 (sec) ----------------
TotEng = -3318.5274 KinEng = 646.5790 Temp = 299.6048
PotEng = -3965.1064 E_bond = 2.5543 E_angle = 1.5975
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.7592
E_coul = 26973.2443 E_long = -31738.2616 Press = 889.2526
Volume = 11096.2893
SHAKE stats (type/ave/delta) on step 2445000
2 0.95699 1.70064e-05
2 104.52 0.00115672
---------------- Step 2445000 ----- CPU = 23312.1262 (sec) ----------------
TotEng = -3270.6260 KinEng = 662.8960 Temp = 307.1656
PotEng = -3933.5219 E_bond = 1.3193 E_angle = 1.6240
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.9404
E_coul = 27019.3799 E_long = -31732.7856 Press = 846.2894
Volume = 11015.8973
SHAKE stats (type/ave/delta) on step 2450000
2 0.957005 4.01474e-06
2 104.52 0.000377848
---------------- Step 2450000 ----- CPU = 23360.3875 (sec) ----------------
TotEng = -3222.0469 KinEng = 658.8555 Temp = 305.2933
PotEng = -3880.9024 E_bond = 5.0192 E_angle = 1.3392
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.4939
E_coul = 27159.7051 E_long = -31738.4599 Press = -270.4907
Volume = 11035.3301
SHAKE stats (type/ave/delta) on step 2455000
2 0.957037 1.25674e-05
2 104.52 0.000952326
---------------- Step 2455000 ----- CPU = 23408.1773 (sec) ----------------
TotEng = -3390.5689 KinEng = 630.9475 Temp = 292.3616
PotEng = -4021.5164 E_bond = 2.8574 E_angle = 1.7839
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7788
E_coul = 26925.7261 E_long = -31737.6626 Press = 197.1428
Volume = 10996.2520
SHAKE stats (type/ave/delta) on step 2460000
2 0.956998 6.37274e-06
2 104.52 0.00050904
---------------- Step 2460000 ----- CPU = 23455.9645 (sec) ----------------
TotEng = -3325.3592 KinEng = 677.7436 Temp = 314.0455
PotEng = -4003.1029 E_bond = 0.4546 E_angle = 1.1532
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9940
E_coul = 26995.1870 E_long = -31738.8918 Press = -399.9313
Volume = 10952.6515
SHAKE stats (type/ave/delta) on step 2465000
2 0.957012 4.67415e-06
2 104.52 0.000383605
---------------- Step 2465000 ----- CPU = 23504.7508 (sec) ----------------
TotEng = -3232.4121 KinEng = 661.6677 Temp = 306.5964
PotEng = -3894.0798 E_bond = 5.0292 E_angle = 1.0085
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.1479
E_coul = 27113.7909 E_long = -31737.0563 Press = 129.1084
Volume = 10887.3271
SHAKE stats (type/ave/delta) on step 2470000
2 0.956992 6.2081e-06
2 104.52 0.000440472
---------------- Step 2470000 ----- CPU = 23551.6600 (sec) ----------------
TotEng = -3341.3691 KinEng = 626.6821 Temp = 290.3852
PotEng = -3968.0512 E_bond = 1.0364 E_angle = 1.5383
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5976
E_coul = 26991.9249 E_long = -31737.1484 Press = 606.4567
Volume = 11002.3112
SHAKE stats (type/ave/delta) on step 2475000
2 0.957002 6.71265e-06
2 104.52 0.000653129
---------------- Step 2475000 ----- CPU = 23599.0365 (sec) ----------------
TotEng = -3261.3067 KinEng = 652.1356 Temp = 302.1795
PotEng = -3913.4424 E_bond = 2.2628 E_angle = 2.7389
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.1057
E_coul = 27072.9833 E_long = -31737.5331 Press = 737.7716
Volume = 10814.0567
SHAKE stats (type/ave/delta) on step 2480000
2 0.956942 7.10203e-06
2 104.52 0.000523597
---------------- Step 2480000 ----- CPU = 23645.9160 (sec) ----------------
TotEng = -3347.1738 KinEng = 648.4591 Temp = 300.4760
PotEng = -3995.6330 E_bond = 1.7456 E_angle = 1.2782
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.3207
E_coul = 26944.0738 E_long = -31738.0513 Press = 684.6647
Volume = 11035.1005
SHAKE stats (type/ave/delta) on step 2485000
2 0.957032 2.32183e-05
2 104.52 0.00221894
---------------- Step 2485000 ----- CPU = 23693.4888 (sec) ----------------
TotEng = -3335.2406 KinEng = 631.3934 Temp = 292.5682
PotEng = -3966.6340 E_bond = 0.8727 E_angle = 0.9169
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5871
E_coul = 27001.5163 E_long = -31737.5269 Press = 604.4127
Volume = 10844.8004
SHAKE stats (type/ave/delta) on step 2490000
2 0.957031 9.01483e-06
2 104.52 0.00056211
---------------- Step 2490000 ----- CPU = 23741.6188 (sec) ----------------
TotEng = -3182.4998 KinEng = 679.9973 Temp = 315.0898
PotEng = -3862.4971 E_bond = 1.8181 E_angle = 1.8949
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7172
E_coul = 27146.0785 E_long = -31729.0057 Press = 366.7564
Volume = 11144.9440
SHAKE stats (type/ave/delta) on step 2495000
2 0.957008 5.61385e-06
2 104.52 0.000448944
---------------- Step 2495000 ----- CPU = 23789.4192 (sec) ----------------
TotEng = -3334.8737 KinEng = 631.1025 Temp = 292.4334
PotEng = -3965.9762 E_bond = 1.1228 E_angle = 0.5136
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3161
E_coul = 27049.4572 E_long = -31734.3859 Press = -662.4177
Volume = 10987.0137
SHAKE stats (type/ave/delta) on step 2500000
2 0.957014 7.43193e-06
2 104.52 0.000522625
---------------- Step 2500000 ----- CPU = 23836.2792 (sec) ----------------
TotEng = -3293.3859 KinEng = 664.3974 Temp = 307.8613
PotEng = -3957.7833 E_bond = 0.2598 E_angle = 2.1941
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8770
E_coul = 27031.6851 E_long = -31737.7992 Press = -84.5382
Volume = 11136.5856
Loop time of 23836.3 on 6 procs for 2500000 steps with 1085 atoms
Pair time (%) = 17827.8 (74.7927)
Bond time (%) = 2.80231 (0.0117565)
Kspce time (%) = 2777.91 (11.6541)
Neigh time (%) = 656.521 (2.75429)
Comm time (%) = 891.344 (3.73944)
Outpt time (%) = 0.0957923 (0.000401876)
Other time (%) = 1679.82 (7.0473)
Nlocal: 180.833 ave 189 max 168 min
Histogram: 1 0 0 1 0 1 0 0 2 1
Nghost: 5074.67 ave 5150 max 5007 min
Histogram: 1 1 0 1 0 0 1 1 0 1
Neighs: 67782.8 ave 74311 max 59390 min
Histogram: 1 0 0 1 0 1 0 2 0 1
Total # of neighbors = 406697
Ave neighs/atom = 374.836
Ave special neighs/atom = 2.00922
Neighbor list builds = 198473
Dangerous builds = 23398
# write_restart restart.*.lmp
write_data data.*.lmp
PPPM initialization ...
G vector (1/distance) = 0.28529
grid = 15 15 15
stencil order = 5
estimated absolute RMS force accuracy = 0.0147887
estimated relative force accuracy = 4.45358e-05
using double precision FFTs
3d grid and FFT values/proc = 3696 675
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