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lammps/examples/USER/fep/CH4hyd/fep10/log.lammps

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LAMMPS (21 Jan 2015)
WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:89)
using 1 OpenMP thread(s) per MPI task
# 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)
2 by 2 by 3 MPI processor grid
reading atoms ...
1085 atoms
scanning bonds ...
1 = max bonds/atom
scanning angles ...
6 = max angles/atom
reading bonds ...
724 bonds
reading angles ...
366 angles
4 = max # of 1-2 neighbors
3 = max # of 1-3 neighbors
3 = max # of 1-4 neighbors
4 = max # of special neighbors
pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0
pair_modify tail no
kspace_style pppm/tip4p 1.0e-4
pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # C4H C4H
pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # C4H H
pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # H H
pair_coeff 3 3 lj/cut/tip4p/long/soft 0.1628 3.1644 1.0 # Ow Ow
pair_coeff 3 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Ow Hw
pair_coeff 4 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Hw Hw
pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 1.0 # C4H Ow
pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # C4H Hw
pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 1.0 # H Ow
pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # H Hw
variable TK equal 300.0
variable PBAR equal 1.0
fix SHAKE all shake 0.0001 20 0 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 1.0
velocity all create ${TK} 12345
velocity all create 300 12345
thermo_style multi
thermo 5000
fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000
fix TPSTAT all npt temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 1000
fix TPSTAT all npt temp 300 300 100 iso ${PBAR} ${PBAR} 1000
fix TPSTAT all npt temp 300 300 100 iso 1 ${PBAR} 1000
fix TPSTAT all npt temp 300 300 100 iso 1 1 1000
run 100000
PPPM initialization ...
extracting TIP4P info from pair style
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 = 2352 450
Memory usage per processor = 8.39864 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = 546.3302 KinEng = 647.4319 Temp = 300.0000
PotEng = -101.1018 E_bond = 0.0000 E_angle = 0.1685
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -205.3630
E_coul = 29920.6270 E_long = -29816.5343 Press = 41.1133
Volume = 19438.0383
---------------- Step 5000 ----- CPU = 22.3901 (sec) ----------------
TotEng = -3316.4316 KinEng = 623.1278 Temp = 288.7382
PotEng = -3939.5594 E_bond = 0.1693 E_angle = 0.2581
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.9929
E_coul = 25316.1040 E_long = -30014.0838 Press = 540.7119
Volume = 11104.7452
---------------- Step 10000 ----- CPU = 47.3201 (sec) ----------------
TotEng = -3224.3628 KinEng = 653.7483 Temp = 302.9268
PotEng = -3878.1111 E_bond = 0.1573 E_angle = 1.5144
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3872
E_coul = 25372.9550 E_long = -30015.1250 Press = 1009.3629
Volume = 10939.1073
---------------- Step 15000 ----- CPU = 72.8182 (sec) ----------------
TotEng = -3292.4611 KinEng = 659.8552 Temp = 305.7566
PotEng = -3952.3163 E_bond = 0.5982 E_angle = 1.6458
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.6684
E_coul = 25351.9656 E_long = -30015.1943 Press = -490.4125
Volume = 10997.7631
---------------- Step 20000 ----- CPU = 98.2837 (sec) ----------------
TotEng = -3343.7854 KinEng = 614.3380 Temp = 284.6653
PotEng = -3958.1233 E_bond = 0.3914 E_angle = 2.4294
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.4495
E_coul = 25293.3537 E_long = -30016.7473 Press = 696.4156
Volume = 10830.9578
---------------- Step 25000 ----- CPU = 123.7074 (sec) ----------------
TotEng = -3308.6862 KinEng = 663.9969 Temp = 307.6757
PotEng = -3972.6831 E_bond = 0.4260 E_angle = 3.4304
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9193
E_coul = 25281.4913 E_long = -30016.9502 Press = 386.7389
Volume = 10882.6818
---------------- Step 30000 ----- CPU = 148.9579 (sec) ----------------
TotEng = -3254.4795 KinEng = 673.2215 Temp = 311.9501
PotEng = -3927.7010 E_bond = 0.5783 E_angle = 2.9832
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9234
E_coul = 25358.7459 E_long = -30013.9319 Press = -125.2928
Volume = 11127.8165
---------------- Step 35000 ----- CPU = 174.4782 (sec) ----------------
TotEng = -3225.5708 KinEng = 673.2917 Temp = 311.9826
PotEng = -3898.8625 E_bond = 2.4110 E_angle = 2.6859
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.1465
E_coul = 25360.1960 E_long = -30014.3019 Press = 625.7483
Volume = 11030.6326
---------------- Step 40000 ----- CPU = 199.7022 (sec) ----------------
TotEng = -3337.0121 KinEng = 647.2273 Temp = 299.9052
PotEng = -3984.2394 E_bond = 0.8102 E_angle = 1.1821
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.4040
E_coul = 25304.6234 E_long = -30018.2591 Press = -689.5157
Volume = 11008.6007
---------------- Step 45000 ----- CPU = 225.0546 (sec) ----------------
TotEng = -3196.9680 KinEng = 698.6688 Temp = 323.7416
PotEng = -3895.6368 E_bond = 1.3727 E_angle = 1.1638
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.7380
E_coul = 25446.1148 E_long = -30015.0261 Press = -1162.1738
Volume = 11150.3983
---------------- Step 50000 ----- CPU = 251.1471 (sec) ----------------
TotEng = -3245.7354 KinEng = 669.7127 Temp = 310.3242
PotEng = -3915.4481 E_bond = 1.2714 E_angle = 2.8886
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.9077
E_coul = 25402.6140 E_long = -30016.1299 Press = 109.6998
Volume = 10715.5187
---------------- Step 55000 ----- CPU = 277.2080 (sec) ----------------
TotEng = -3297.0116 KinEng = 647.0988 Temp = 299.8456
PotEng = -3944.1105 E_bond = 1.9710 E_angle = 1.1238
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9999
E_coul = 25352.4291 E_long = -30012.6342 Press = -253.3271
Volume = 10837.4324
---------------- Step 60000 ----- CPU = 302.7835 (sec) ----------------
TotEng = -3291.8726 KinEng = 616.0578 Temp = 285.4622
PotEng = -3907.9304 E_bond = 0.8560 E_angle = 1.8369
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.1018
E_coul = 25371.3153 E_long = -30015.0404 Press = 721.2257
Volume = 10681.8481
---------------- Step 65000 ----- CPU = 328.2908 (sec) ----------------
TotEng = -3280.0050 KinEng = 674.2793 Temp = 312.4402
PotEng = -3954.2842 E_bond = 1.3243 E_angle = 2.3933
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3063
E_coul = 25338.1571 E_long = -30013.4652 Press = -440.0571
Volume = 10855.2971
---------------- Step 70000 ----- CPU = 354.1402 (sec) ----------------
TotEng = -3265.7411 KinEng = 660.4608 Temp = 306.0372
PotEng = -3926.2019 E_bond = 1.8907 E_angle = 0.7129
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.9694
E_coul = 25375.8893 E_long = -30015.6642 Press = -42.5559
Volume = 10885.3565
---------------- Step 75000 ----- CPU = 379.8712 (sec) ----------------
TotEng = -3306.0772 KinEng = 639.2366 Temp = 296.2025
PotEng = -3945.3138 E_bond = 0.0775 E_angle = 0.3144
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9715
E_coul = 25368.8371 E_long = -30014.5144 Press = -620.8149
Volume = 10890.3565
---------------- Step 80000 ----- CPU = 405.1396 (sec) ----------------
TotEng = -3301.4591 KinEng = 648.2963 Temp = 300.4005
PotEng = -3949.7554 E_bond = 3.3407 E_angle = 0.6526
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.9716
E_coul = 25259.8400 E_long = -30014.5604 Press = 1551.2335
Volume = 10778.3856
---------------- Step 85000 ----- CPU = 430.8970 (sec) ----------------
TotEng = -3307.9522 KinEng = 660.5504 Temp = 306.0787
PotEng = -3968.5026 E_bond = 0.6348 E_angle = 1.2094
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3585
E_coul = 25294.0536 E_long = -30017.7590 Press = -173.8283
Volume = 11094.0610
---------------- Step 90000 ----- CPU = 456.0392 (sec) ----------------
TotEng = -3308.5391 KinEng = 632.5449 Temp = 293.1018
PotEng = -3941.0840 E_bond = 0.3831 E_angle = 0.2982
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9950
E_coul = 25306.4788 E_long = -30015.2391 Press = 50.9077
Volume = 11265.1646
---------------- Step 95000 ----- CPU = 481.3817 (sec) ----------------
TotEng = -3299.7922 KinEng = 673.6625 Temp = 312.1544
PotEng = -3973.4547 E_bond = 0.5713 E_angle = 1.4981
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9492
E_coul = 25303.6817 E_long = -30014.1551 Press = 68.6369
Volume = 10771.6270
---------------- Step 100000 ----- CPU = 506.7657 (sec) ----------------
TotEng = -3343.7747 KinEng = 646.8641 Temp = 299.7369
PotEng = -3990.6388 E_bond = 0.1284 E_angle = 1.9991
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7930
E_coul = 25270.4479 E_long = -30016.0073 Press = 96.4773
Volume = 11100.0056
Loop time of 506.766 on 12 procs (12 MPI x 1 OpenMP) for 100000 steps with 1085 atoms
Pair time (%) = 342.417 (67.5691)
Bond time (%) = 0.0766285 (0.0151211)
Kspce time (%) = 79.9503 (15.7766)
Neigh time (%) = 7.03326 (1.38787)
Comm time (%) = 28.4883 (5.62159)
Outpt time (%) = 0.00139584 (0.000275441)
Other time (%) = 48.7986 (9.62942)
Nlocal: 90.4167 ave 98 max 81 min
Histogram: 1 0 1 3 1 1 1 1 0 3
Nghost: 3879.75 ave 3962 max 3797 min
Histogram: 1 2 1 1 1 0 1 3 1 1
Neighs: 34006 ave 37375 max 29574 min
Histogram: 1 0 0 3 3 0 0 1 2 2
Total # of neighbors = 408072
Ave neighs/atom = 376.103
Ave special neighs/atom = 2.00922
Neighbor list builds = 4058
Dangerous builds = 1
reset_timestep 0
variable lambda equal ramp(1.0,0.0)
variable q1 equal -0.24*v_lambda
variable q2 equal 0.06*v_lambda
fix ADAPT all adapt/fep 100000 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 after yes
fix PRINT all print 100000 "adapt lambda = ${lambda} q1 = ${q1} q2 = ${q2}"
variable dlambda equal -0.05
variable dq1 equal -0.24*v_dlambda
variable dq2 equal 0.06*v_dlambda
compute FEP all fep ${TK} pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2
compute FEP all fep 300 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2
fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep10.lmp
dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz
dump_modify TRAJ element C H O H
run 2000000
PPPM initialization ...
extracting TIP4P info from pair style
G vector (1/distance) = 0.285377
grid = 15 15 15
stencil order = 5
estimated absolute RMS force accuracy = 0.0147399
estimated relative force accuracy = 4.43888e-05
using double precision FFTs
3d grid and FFT values/proc = 2352 450
FEP settings ...
temperature = 300.000000
tail no
lj/cut/tip4p/long/soft lambda 1-2 3-4
1-1 charge
2-2 charge
Memory usage per processor = 10.1761 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = -3343.9358 KinEng = 646.8641 Temp = 299.7369
PotEng = -3990.7999 E_bond = 0.1284 E_angle = 1.9991
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7930
E_coul = 26952.6165 E_long = -31698.3370 Press = 89.8883
Volume = 11100.0056
---------------- Step 5000 ----- CPU = 25.1625 (sec) ----------------
TotEng = -3331.3707 KinEng = 659.1419 Temp = 305.4260
PotEng = -3990.5126 E_bond = 1.9669 E_angle = 0.9119
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5689
E_coul = 26934.3225 E_long = -31701.2828 Press = 870.8312
Volume = 10728.9701
---------------- Step 10000 ----- CPU = 51.9895 (sec) ----------------
TotEng = -3281.2784 KinEng = 635.2801 Temp = 294.3692
PotEng = -3916.5585 E_bond = 0.8601 E_angle = 1.5976
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8741
E_coul = 27042.7025 E_long = -31699.5928 Press = 394.8288
Volume = 10981.5860
---------------- Step 15000 ----- CPU = 77.9139 (sec) ----------------
TotEng = -3249.7799 KinEng = 639.6635 Temp = 296.4004
PotEng = -3889.4434 E_bond = 1.5415 E_angle = 1.8420
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7615
E_coul = 27086.5074 E_long = -31695.0958 Press = -30.1063
Volume = 10927.1811
---------------- Step 20000 ----- CPU = 104.0679 (sec) ----------------
TotEng = -3309.7706 KinEng = 651.1862 Temp = 301.7396
PotEng = -3960.9568 E_bond = 1.3622 E_angle = 3.5836
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9620
E_coul = 26963.0733 E_long = -31699.9378 Press = 737.6842
Volume = 10935.9495
---------------- Step 25000 ----- CPU = 131.9826 (sec) ----------------
TotEng = -3315.5048 KinEng = 623.1978 Temp = 288.7706
PotEng = -3938.7026 E_bond = 2.5972 E_angle = 1.2518
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.4210
E_coul = 27024.5660 E_long = -31699.5385 Press = 62.1812
Volume = 10756.4105
---------------- Step 30000 ----- CPU = 159.9054 (sec) ----------------
TotEng = -3277.5114 KinEng = 656.9437 Temp = 304.4074
PotEng = -3934.4551 E_bond = 3.2555 E_angle = 2.2900
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7398
E_coul = 27046.0108 E_long = -31697.7512 Press = -403.4622
Volume = 10928.1910
---------------- Step 35000 ----- CPU = 187.1101 (sec) ----------------
TotEng = -3327.7081 KinEng = 656.7188 Temp = 304.3033
PotEng = -3984.4269 E_bond = 1.7182 E_angle = 2.9193
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4916
E_coul = 27007.5430 E_long = -31700.0990 Press = -530.1772
Volume = 10856.5959
---------------- Step 40000 ----- CPU = 214.9556 (sec) ----------------
TotEng = -3326.4925 KinEng = 648.3389 Temp = 300.4202
PotEng = -3974.8314 E_bond = 2.1212 E_angle = 1.1729
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2450
E_coul = 26990.0877 E_long = -31698.4582 Press = -294.6165
Volume = 10896.2697
---------------- Step 45000 ----- CPU = 242.5384 (sec) ----------------
TotEng = -3308.7048 KinEng = 664.0751 Temp = 307.7119
PotEng = -3972.7799 E_bond = 1.5336 E_angle = 1.9326
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.4176
E_coul = 26948.8555 E_long = -31695.5192 Press = 733.0385
Volume = 10911.9159
---------------- Step 50000 ----- CPU = 270.0915 (sec) ----------------
TotEng = -3335.6526 KinEng = 639.2824 Temp = 296.2237
PotEng = -3974.9350 E_bond = 0.9708 E_angle = 0.3758
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2374
E_coul = 26947.8417 E_long = -31698.3606 Press = 624.4653
Volume = 10912.7835
---------------- Step 55000 ----- CPU = 297.5316 (sec) ----------------
TotEng = -3320.8180 KinEng = 643.6516 Temp = 298.2483
PotEng = -3964.4696 E_bond = 3.2882 E_angle = 1.4207
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6524
E_coul = 26984.5446 E_long = -31698.3754 Press = -246.1383
Volume = 11125.6352
---------------- Step 60000 ----- CPU = 325.3282 (sec) ----------------
TotEng = -3263.6347 KinEng = 678.4358 Temp = 314.3662
PotEng = -3942.0705 E_bond = 2.9236 E_angle = 1.2592
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.6507
E_coul = 26977.2750 E_long = -31699.1790 Press = 843.1377
Volume = 11096.6328
---------------- Step 65000 ----- CPU = 353.2402 (sec) ----------------
TotEng = -3257.2684 KinEng = 669.0257 Temp = 310.0059
PotEng = -3926.2942 E_bond = 1.9584 E_angle = 0.8746
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1078
E_coul = 27012.1587 E_long = -31693.3935 Press = 336.0232
Volume = 11104.9902
---------------- Step 70000 ----- CPU = 380.8134 (sec) ----------------
TotEng = -3327.5675 KinEng = 636.4220 Temp = 294.8983
PotEng = -3963.9895 E_bond = 1.0712 E_angle = 1.2318
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0665
E_coul = 26996.8651 E_long = -31701.2241 Press = -412.8746
Volume = 11163.6178
---------------- Step 75000 ----- CPU = 408.2908 (sec) ----------------
TotEng = -3295.7441 KinEng = 662.1741 Temp = 306.8310
PotEng = -3957.9181 E_bond = 0.7547 E_angle = 2.0368
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1445
E_coul = 26984.6501 E_long = -31698.5043 Press = 518.1668
Volume = 10839.2864
---------------- Step 80000 ----- CPU = 435.3101 (sec) ----------------
TotEng = -3357.6963 KinEng = 658.2469 Temp = 305.0113
PotEng = -4015.9432 E_bond = 2.0831 E_angle = 4.0969
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.3792
E_coul = 26881.6445 E_long = -31697.1469 Press = 300.5546
Volume = 11194.0882
---------------- Step 85000 ----- CPU = 461.7155 (sec) ----------------
TotEng = -3288.6813 KinEng = 634.1605 Temp = 293.8504
PotEng = -3922.8419 E_bond = 0.8623 E_angle = 1.8954
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2676
E_coul = 27031.9203 E_long = -31697.7875 Press = 155.3285
Volume = 11056.3604
---------------- Step 90000 ----- CPU = 489.2288 (sec) ----------------
TotEng = -3343.3133 KinEng = 623.1873 Temp = 288.7658
PotEng = -3966.5006 E_bond = 1.6531 E_angle = 3.5962
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.3485
E_coul = 26977.0636 E_long = -31697.1619 Press = -90.2406
Volume = 11056.4857
---------------- Step 95000 ----- CPU = 516.8426 (sec) ----------------
TotEng = -3250.6153 KinEng = 674.2486 Temp = 312.4260
PotEng = -3924.8639 E_bond = 2.2313 E_angle = 2.5476
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.1929
E_coul = 27075.7615 E_long = -31696.5971 Press = -1047.3309
Volume = 11021.2325
adapt lambda = 0.95 q1 = -0.228 q2 = 0.057
---------------- Step 100000 ----- CPU = 544.3155 (sec) ----------------
TotEng = -3312.9914 KinEng = 645.3784 Temp = 299.0485
PotEng = -3958.3698 E_bond = 1.7632 E_angle = 1.6220
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3396
E_coul = 27010.1076 E_long = -31701.2022 Press = -418.6676
Volume = 11014.7737
---------------- Step 105000 ----- CPU = 569.7121 (sec) ----------------
TotEng = -3319.0356 KinEng = 636.3517 Temp = 294.8658
PotEng = -3955.3874 E_bond = 0.5700 E_angle = 3.8335
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9497
E_coul = 27019.0268 E_long = -31700.7673 Press = -335.8495
Volume = 10890.4805
---------------- Step 110000 ----- CPU = 595.3950 (sec) ----------------
TotEng = -3298.4538 KinEng = 637.7614 Temp = 295.5190
PotEng = -3936.2152 E_bond = 1.5939 E_angle = 1.4700
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7488
E_coul = 27008.1073 E_long = -31698.1352 Press = -135.4619
Volume = 11169.3635
---------------- Step 115000 ----- CPU = 620.6922 (sec) ----------------
TotEng = -3274.9836 KinEng = 639.3918 Temp = 296.2744
PotEng = -3914.3754 E_bond = 1.4386 E_angle = 1.1038
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.7659
E_coul = 27110.0675 E_long = -31695.7512 Press = -1375.1957
Volume = 11214.0361
---------------- Step 120000 ----- CPU = 646.9279 (sec) ----------------
TotEng = -3312.9357 KinEng = 652.0775 Temp = 302.1526
PotEng = -3965.0132 E_bond = 1.9978 E_angle = 2.2007
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9527
E_coul = 27004.3777 E_long = -31695.5421 Press = -829.5791
Volume = 11086.6888
---------------- Step 125000 ----- CPU = 674.1012 (sec) ----------------
TotEng = -3357.8965 KinEng = 656.3748 Temp = 304.1438
PotEng = -4014.2713 E_bond = 0.8341 E_angle = 1.6063
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.0949
E_coul = 26864.6866 E_long = -31696.4932 Press = 1003.1985
Volume = 10964.2803
---------------- Step 130000 ----- CPU = 701.0863 (sec) ----------------
TotEng = -3307.9232 KinEng = 661.4543 Temp = 306.4975
PotEng = -3969.3775 E_bond = 2.6743 E_angle = 3.4662
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9012
E_coul = 26924.0091 E_long = -31697.4283 Press = 891.3830
Volume = 11096.0533
---------------- Step 135000 ----- CPU = 728.6932 (sec) ----------------
TotEng = -3285.0261 KinEng = 661.2941 Temp = 306.4233
PotEng = -3946.3202 E_bond = 1.1453 E_angle = 0.3465
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3053
E_coul = 27017.2155 E_long = -31697.3328 Press = -279.9140
Volume = 11038.6406
---------------- Step 140000 ----- CPU = 756.1112 (sec) ----------------
TotEng = -3273.3943 KinEng = 656.3916 Temp = 304.1516
PotEng = -3929.7859 E_bond = 3.4275 E_angle = 1.8052
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4856
E_coul = 27067.8647 E_long = -31699.3688 Press = -297.3858
Volume = 10907.1157
---------------- Step 145000 ----- CPU = 783.0508 (sec) ----------------
TotEng = -3355.9788 KinEng = 605.1737 Temp = 280.4188
PotEng = -3961.1525 E_bond = 2.3606 E_angle = 1.3265
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2421
E_coul = 26999.9912 E_long = -31699.0729 Press = 125.6851
Volume = 10793.5343
---------------- Step 150000 ----- CPU = 810.8056 (sec) ----------------
TotEng = -3390.7032 KinEng = 634.0941 Temp = 293.8197
PotEng = -4024.7973 E_bond = 2.3521 E_angle = 1.2409
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.1086
E_coul = 26960.1163 E_long = -31699.6153 Press = -755.3418
Volume = 10700.3887
---------------- Step 155000 ----- CPU = 839.1286 (sec) ----------------
TotEng = -3309.9261 KinEng = 666.8590 Temp = 309.0019
PotEng = -3976.7851 E_bond = 1.9612 E_angle = 2.9435
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.0314
E_coul = 26987.4053 E_long = -31697.1264 Press = -382.9719
Volume = 10931.4084
---------------- Step 160000 ----- CPU = 866.5827 (sec) ----------------
TotEng = -3306.3482 KinEng = 644.9991 Temp = 298.8727
PotEng = -3951.3473 E_bond = 2.3784 E_angle = 3.8798
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7263
E_coul = 27004.2797 E_long = -31695.6115 Press = -287.3127
Volume = 11018.9921
---------------- Step 165000 ----- CPU = 893.9539 (sec) ----------------
TotEng = -3298.2382 KinEng = 624.6763 Temp = 289.4557
PotEng = -3922.9145 E_bond = 1.4405 E_angle = 2.4428
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7940
E_coul = 27023.6537 E_long = -31696.2455 Press = -23.1891
Volume = 11195.4833
---------------- Step 170000 ----- CPU = 921.5658 (sec) ----------------
TotEng = -3367.2448 KinEng = 618.7241 Temp = 286.6977
PotEng = -3985.9689 E_bond = 3.2226 E_angle = 1.4178
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.3673
E_coul = 26926.4133 E_long = -31700.3899 Press = 552.9935
Volume = 10909.1780
---------------- Step 175000 ----- CPU = 949.5725 (sec) ----------------
TotEng = -3312.2664 KinEng = 619.6305 Temp = 287.1177
PotEng = -3931.8968 E_bond = 3.1460 E_angle = 2.2297
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.4122
E_coul = 27076.6794 E_long = -31699.3642 Press = -1249.1495
Volume = 11096.4420
---------------- Step 180000 ----- CPU = 977.4163 (sec) ----------------
TotEng = -3322.0331 KinEng = 645.7769 Temp = 299.2331
PotEng = -3967.8100 E_bond = 3.0030 E_angle = 1.7461
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2128
E_coul = 26969.7108 E_long = -31695.4827 Press = 371.1394
Volume = 10937.7714
---------------- Step 185000 ----- CPU = 1005.1428 (sec) ----------------
TotEng = -3385.9768 KinEng = 656.4477 Temp = 304.1776
PotEng = -4042.4245 E_bond = 1.0007 E_angle = 4.4014
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0898
E_coul = 26888.1358 E_long = -31699.0522 Press = -199.5974
Volume = 10952.3734
---------------- Step 190000 ----- CPU = 1032.5904 (sec) ----------------
TotEng = -3310.3343 KinEng = 633.7541 Temp = 293.6621
PotEng = -3944.0884 E_bond = 3.4692 E_angle = 0.5351
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0978
E_coul = 26984.6470 E_long = -31697.8376 Press = 456.1527
Volume = 10994.9205
---------------- Step 195000 ----- CPU = 1060.7912 (sec) ----------------
TotEng = -3303.5913 KinEng = 651.7036 Temp = 301.9793
PotEng = -3955.2949 E_bond = 0.9622 E_angle = 1.6080
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.1812
E_coul = 27002.9745 E_long = -31698.0207 Press = -77.9729
Volume = 10938.5673
adapt lambda = 0.9 q1 = -0.216 q2 = 0.054
---------------- Step 200000 ----- CPU = 1088.3068 (sec) ----------------
TotEng = -3308.3725 KinEng = 655.1809 Temp = 303.5906
PotEng = -3963.5534 E_bond = 2.9662 E_angle = 0.7779
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0478
E_coul = 26990.8451 E_long = -31696.1904 Press = 530.2010
Volume = 10742.0215
---------------- Step 205000 ----- CPU = 1114.5847 (sec) ----------------
TotEng = -3290.2338 KinEng = 651.3972 Temp = 301.8374
PotEng = -3941.6310 E_bond = 3.2779 E_angle = 1.8601
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4750
E_coul = 26984.5985 E_long = -31695.8424 Press = 247.1216
Volume = 11046.3863
---------------- Step 210000 ----- CPU = 1140.4399 (sec) ----------------
TotEng = -3274.8066 KinEng = 665.6919 Temp = 308.4611
PotEng = -3940.4985 E_bond = 1.5035 E_angle = 1.4804
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.8780
E_coul = 26937.2185 E_long = -31697.5790 Press = 1797.7130
Volume = 10966.4369
---------------- Step 215000 ----- CPU = 1166.1315 (sec) ----------------
TotEng = -3297.7561 KinEng = 649.4088 Temp = 300.9160
PotEng = -3947.1649 E_bond = 3.8342 E_angle = 1.8311
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.5396
E_coul = 27039.3312 E_long = -31695.7010 Press = -1287.8502
Volume = 11118.4632
---------------- Step 220000 ----- CPU = 1191.7287 (sec) ----------------
TotEng = -3281.2891 KinEng = 666.3034 Temp = 308.7444
PotEng = -3947.5925 E_bond = 0.5564 E_angle = 2.1993
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.5244
E_coul = 26966.6190 E_long = -31697.4917 Press = 481.9149
Volume = 11208.9091
---------------- Step 225000 ----- CPU = 1219.0394 (sec) ----------------
TotEng = -3324.9173 KinEng = 653.7480 Temp = 302.9267
PotEng = -3978.6653 E_bond = 2.4138 E_angle = 1.4318
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.2023
E_coul = 26908.6045 E_long = -31696.3177 Press = 1120.7573
Volume = 10916.4467
---------------- Step 230000 ----- CPU = 1247.4369 (sec) ----------------
TotEng = -3314.9787 KinEng = 646.6027 Temp = 299.6157
PotEng = -3961.5814 E_bond = 1.0877 E_angle = 1.7719
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.6840
E_coul = 27036.2438 E_long = -31697.3689 Press = -980.1720
Volume = 11031.3351
---------------- Step 235000 ----- CPU = 1274.9584 (sec) ----------------
TotEng = -3315.0972 KinEng = 635.6090 Temp = 294.5216
PotEng = -3950.7062 E_bond = 2.6968 E_angle = 1.6314
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5683
E_coul = 27016.9459 E_long = -31696.5486 Press = 88.7956
Volume = 10738.1042
---------------- Step 240000 ----- CPU = 1302.2551 (sec) ----------------
TotEng = -3316.2953 KinEng = 622.8250 Temp = 288.5979
PotEng = -3939.1203 E_bond = 1.1784 E_angle = 1.7143
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8697
E_coul = 27002.8812 E_long = -31695.7639 Press = -199.5235
Volume = 11184.0075
---------------- Step 245000 ----- CPU = 1329.3935 (sec) ----------------
TotEng = -3372.4250 KinEng = 633.2955 Temp = 293.4496
PotEng = -4005.7205 E_bond = 1.7420 E_angle = 1.5843
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.6639
E_coul = 26890.7690 E_long = -31694.4797 Press = 690.2714
Volume = 10775.6159
---------------- Step 250000 ----- CPU = 1356.6192 (sec) ----------------
TotEng = -3318.9445 KinEng = 622.0694 Temp = 288.2478
PotEng = -3941.0139 E_bond = 0.0627 E_angle = 1.2206
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4479
E_coul = 27026.6423 E_long = -31697.3874 Press = 338.3653
Volume = 10850.8673
---------------- Step 255000 ----- CPU = 1383.9561 (sec) ----------------
TotEng = -3289.3478 KinEng = 637.7728 Temp = 295.5243
PotEng = -3927.1207 E_bond = 0.4002 E_angle = 0.5717
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9822
E_coul = 27046.1626 E_long = -31698.2374 Press = 474.1028
Volume = 10726.5636
---------------- Step 260000 ----- CPU = 1410.7985 (sec) ----------------
TotEng = -3316.8380 KinEng = 664.8403 Temp = 308.0665
PotEng = -3981.6784 E_bond = 0.7207 E_angle = 0.5166
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8551
E_coul = 26995.8366 E_long = -31697.6073 Press = -942.9008
Volume = 11170.5250
---------------- Step 265000 ----- CPU = 1438.2826 (sec) ----------------
TotEng = -3295.2338 KinEng = 648.0117 Temp = 300.2687
PotEng = -3943.2455 E_bond = 1.6395 E_angle = 3.5922
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.1491
E_coul = 26985.2531 E_long = -31696.8794 Press = 365.3371
Volume = 11099.3339
---------------- Step 270000 ----- CPU = 1465.3861 (sec) ----------------
TotEng = -3332.9248 KinEng = 627.8289 Temp = 290.9165
PotEng = -3960.7537 E_bond = 0.8516 E_angle = 1.6139
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.0540
E_coul = 27040.3732 E_long = -31695.6464 Press = -1244.4029
Volume = 10952.9587
---------------- Step 275000 ----- CPU = 1492.5799 (sec) ----------------
TotEng = -3299.0072 KinEng = 672.7655 Temp = 311.7388
PotEng = -3971.7727 E_bond = 2.6993 E_angle = 1.8217
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2411
E_coul = 26974.1769 E_long = -31700.7117 Press = 246.3867
Volume = 10951.5376
---------------- Step 280000 ----- CPU = 1519.5162 (sec) ----------------
TotEng = -3287.4147 KinEng = 653.9704 Temp = 303.0297
PotEng = -3941.3851 E_bond = 2.4287 E_angle = 3.4491
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.0350
E_coul = 27042.7172 E_long = -31699.0151 Press = -1128.8974
Volume = 11149.6320
---------------- Step 285000 ----- CPU = 1547.6955 (sec) ----------------
TotEng = -3314.8550 KinEng = 666.3535 Temp = 308.7677
PotEng = -3981.2085 E_bond = 1.0301 E_angle = 1.8649
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.5437
E_coul = 26967.2468 E_long = -31697.8940 Press = -416.2362
Volume = 11098.4359
---------------- Step 290000 ----- CPU = 1575.1641 (sec) ----------------
TotEng = -3304.9040 KinEng = 588.2260 Temp = 272.5658
PotEng = -3893.1300 E_bond = 1.6090 E_angle = 0.3954
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4980
E_coul = 27062.9605 E_long = -31697.5928 Press = 348.2407
Volume = 11074.2230
---------------- Step 295000 ----- CPU = 1602.8596 (sec) ----------------
TotEng = -3377.4388 KinEng = 619.0606 Temp = 286.8536
PotEng = -3996.4995 E_bond = 1.1556 E_angle = 0.9323
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.9898
E_coul = 26890.0203 E_long = -31698.5975 Press = 637.0729
Volume = 10990.7460
adapt lambda = 0.85 q1 = -0.204 q2 = 0.051
---------------- Step 300000 ----- CPU = 1630.6406 (sec) ----------------
TotEng = -3335.5630 KinEng = 623.3500 Temp = 288.8412
PotEng = -3958.9130 E_bond = 2.5370 E_angle = 1.0801
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1944
E_coul = 26970.2152 E_long = -31698.9396 Press = 353.2191
Volume = 10896.7086
---------------- Step 305000 ----- CPU = 1656.0793 (sec) ----------------
TotEng = -3335.2479 KinEng = 644.4758 Temp = 298.6302
PotEng = -3979.7237 E_bond = 1.0754 E_angle = 0.3357
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.9882
E_coul = 26934.2341 E_long = -31696.3571 Press = 581.8700
Volume = 10874.2820
---------------- Step 310000 ----- CPU = 1681.8286 (sec) ----------------
TotEng = -3274.4509 KinEng = 668.8767 Temp = 309.9368
PotEng = -3943.3275 E_bond = 1.4554 E_angle = 2.0717
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.5319
E_coul = 27074.3536 E_long = -31696.7402 Press = -993.1522
Volume = 11069.2504
---------------- Step 315000 ----- CPU = 1707.7506 (sec) ----------------
TotEng = -3282.3011 KinEng = 648.0074 Temp = 300.2667
PotEng = -3930.3085 E_bond = 1.4808 E_angle = 2.6866
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8813
E_coul = 27010.6070 E_long = -31698.9642 Press = 844.8426
Volume = 10879.9136
---------------- Step 320000 ----- CPU = 1733.4330 (sec) ----------------
TotEng = -3328.5856 KinEng = 672.2927 Temp = 311.5197
PotEng = -4000.8783 E_bond = 1.4608 E_angle = 2.1121
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.2675
E_coul = 26936.9827 E_long = -31693.7014 Press = -562.4701
Volume = 11128.4865
---------------- Step 325000 ----- CPU = 1760.6819 (sec) ----------------
TotEng = -3371.5452 KinEng = 616.6547 Temp = 285.7388
PotEng = -3988.1999 E_bond = 0.7365 E_angle = 2.0089
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.7169
E_coul = 26922.7059 E_long = -31698.3681 Press = 916.7112
Volume = 10774.3341
---------------- Step 330000 ----- CPU = 1787.9128 (sec) ----------------
TotEng = -3283.9639 KinEng = 650.8843 Temp = 301.5997
PotEng = -3934.8482 E_bond = 1.5393 E_angle = 1.4084
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.6238
E_coul = 27071.6480 E_long = -31699.0677 Press = -500.7883
Volume = 10851.8453
---------------- Step 335000 ----- CPU = 1815.2036 (sec) ----------------
TotEng = -3281.9840 KinEng = 673.1472 Temp = 311.9157
PotEng = -3955.1313 E_bond = 2.2844 E_angle = 1.4005
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1157
E_coul = 26964.7785 E_long = -31698.7103 Press = 730.0574
Volume = 10823.1911
---------------- Step 340000 ----- CPU = 1843.5831 (sec) ----------------
TotEng = -3294.6590 KinEng = 644.8099 Temp = 298.7850
PotEng = -3939.4689 E_bond = 0.5630 E_angle = 1.4969
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8729
E_coul = 26998.5115 E_long = -31694.9132 Press = 486.6661
Volume = 11010.5061
---------------- Step 345000 ----- CPU = 1870.9988 (sec) ----------------
TotEng = -3304.0275 KinEng = 609.4652 Temp = 282.4074
PotEng = -3913.4927 E_bond = 2.2801 E_angle = 0.3897
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.2526
E_coul = 27069.8355 E_long = -31698.2507 Press = -593.1289
Volume = 11092.0883
---------------- Step 350000 ----- CPU = 1897.9435 (sec) ----------------
TotEng = -3284.3654 KinEng = 646.3709 Temp = 299.5084
PotEng = -3930.7363 E_bond = 1.6553 E_angle = 1.6133
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.9724
E_coul = 27005.9947 E_long = -31697.9720 Press = 439.1068
Volume = 10915.7316
---------------- Step 355000 ----- CPU = 1925.0340 (sec) ----------------
TotEng = -3322.7683 KinEng = 624.1406 Temp = 289.2075
PotEng = -3946.9089 E_bond = 3.0633 E_angle = 0.8669
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.5826
E_coul = 26968.5360 E_long = -31697.9578 Press = 452.0375
Volume = 11116.2913
---------------- Step 360000 ----- CPU = 1952.3902 (sec) ----------------
TotEng = -3304.1821 KinEng = 659.1480 Temp = 305.4288
PotEng = -3963.3300 E_bond = 0.6225 E_angle = 1.3113
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.8028
E_coul = 27030.5659 E_long = -31696.6325 Press = -1011.8469
Volume = 11094.6492
---------------- Step 365000 ----- CPU = 1979.8839 (sec) ----------------
TotEng = -3303.3692 KinEng = 649.1523 Temp = 300.7971
PotEng = -3952.5214 E_bond = 0.6836 E_angle = 0.7706
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.9752
E_coul = 27077.0588 E_long = -31697.0096 Press = -1653.0673
Volume = 11164.3089
---------------- Step 370000 ----- CPU = 2007.0864 (sec) ----------------
TotEng = -3275.1464 KinEng = 673.1894 Temp = 311.9352
PotEng = -3948.3358 E_bond = 1.3973 E_angle = 0.7236
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.5040
E_coul = 26947.7092 E_long = -31695.6699 Press = 1588.8226
Volume = 10726.1718
---------------- Step 375000 ----- CPU = 2034.0577 (sec) ----------------
TotEng = -3348.4805 KinEng = 642.9367 Temp = 297.9170
PotEng = -3991.4172 E_bond = 1.1593 E_angle = 0.6505
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.0783
E_coul = 26885.8681 E_long = -31700.1733 Press = 1195.6162
Volume = 10939.3479
---------------- Step 380000 ----- CPU = 2060.9968 (sec) ----------------
TotEng = -3324.7249 KinEng = 615.8237 Temp = 285.3537
PotEng = -3940.5486 E_bond = 1.7965 E_angle = 1.4612
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4473
E_coul = 27012.7597 E_long = -31697.0132 Press = 214.2558
Volume = 10965.9618
---------------- Step 385000 ----- CPU = 2087.8943 (sec) ----------------
TotEng = -3286.6743 KinEng = 665.4444 Temp = 308.3464
PotEng = -3952.1187 E_bond = 0.1468 E_angle = 0.9365
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7630
E_coul = 27027.6265 E_long = -31698.5915 Press = -218.7235
Volume = 10835.3564
---------------- Step 390000 ----- CPU = 2115.7772 (sec) ----------------
TotEng = -3362.1223 KinEng = 627.3661 Temp = 290.7021
PotEng = -3989.4885 E_bond = 2.0702 E_angle = 1.6408
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8840
E_coul = 26977.0500 E_long = -31698.1334 Press = -452.6145
Volume = 10841.7835
---------------- Step 395000 ----- CPU = 2143.8416 (sec) ----------------
TotEng = -3288.1423 KinEng = 619.8162 Temp = 287.2037
PotEng = -3907.9585 E_bond = 2.9513 E_angle = 1.6961
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.9020
E_coul = 27071.3756 E_long = -31692.8835 Press = -276.9063
Volume = 10876.5522
adapt lambda = 0.8 q1 = -0.192 q2 = 0.048
---------------- Step 400000 ----- CPU = 2171.3986 (sec) ----------------
TotEng = -3288.8421 KinEng = 632.7953 Temp = 293.2178
PotEng = -3921.6374 E_bond = 1.7678 E_angle = 2.7074
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5132
E_coul = 27028.0300 E_long = -31697.6557 Press = 566.5763
Volume = 10873.5848
---------------- Step 405000 ----- CPU = 2196.8010 (sec) ----------------
TotEng = -3251.0161 KinEng = 663.4546 Temp = 307.4244
PotEng = -3914.4707 E_bond = 1.6869 E_angle = 2.1999
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2045
E_coul = 27005.8372 E_long = -31697.3993 Press = 635.4603
Volume = 10986.3694
---------------- Step 410000 ----- CPU = 2222.9975 (sec) ----------------
TotEng = -3299.8486 KinEng = 634.6854 Temp = 294.0936
PotEng = -3934.5340 E_bond = 2.4525 E_angle = 1.0293
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2833
E_coul = 27000.8712 E_long = -31698.1703 Press = 462.9912
Volume = 10874.0688
---------------- Step 415000 ----- CPU = 2249.7601 (sec) ----------------
TotEng = -3385.5010 KinEng = 653.8951 Temp = 302.9948
PotEng = -4039.3961 E_bond = 2.1111 E_angle = 1.3809
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.5820
E_coul = 26870.4688 E_long = -31697.9389 Press = 530.5427
Volume = 10790.1018
---------------- Step 420000 ----- CPU = 2275.5529 (sec) ----------------
TotEng = -3287.3268 KinEng = 591.5921 Temp = 274.1255
PotEng = -3878.9188 E_bond = 1.2701 E_angle = 2.8750
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.1782
E_coul = 27115.4926 E_long = -31690.7348 Press = -653.4904
Volume = 10966.6271
---------------- Step 425000 ----- CPU = 2302.8292 (sec) ----------------
TotEng = -3339.9478 KinEng = 655.6429 Temp = 303.8047
PotEng = -3995.5907 E_bond = 2.9021 E_angle = 2.1322
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.2983
E_coul = 26878.2527 E_long = -31697.1760 Press = 1134.5401
Volume = 11059.9857
---------------- Step 430000 ----- CPU = 2330.0130 (sec) ----------------
TotEng = -3280.1576 KinEng = 653.2809 Temp = 302.7102
PotEng = -3933.4385 E_bond = 1.9781 E_angle = 1.8445
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.2222
E_coul = 26948.1454 E_long = -31696.6287 Press = 1223.9840
Volume = 11160.5219
---------------- Step 435000 ----- CPU = 2357.3113 (sec) ----------------
TotEng = -3360.3202 KinEng = 599.4857 Temp = 277.7832
PotEng = -3959.8059 E_bond = 0.8094 E_angle = 0.7501
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.0734
E_coul = 26936.3469 E_long = -31693.7857 Press = 1115.2620
Volume = 10840.2420
---------------- Step 440000 ----- CPU = 2385.0585 (sec) ----------------
TotEng = -3339.8824 KinEng = 624.4787 Temp = 289.3642
PotEng = -3964.3611 E_bond = 2.2138 E_angle = 1.8570
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9374
E_coul = 26995.4497 E_long = -31699.8190 Press = -249.7501
Volume = 10831.4719
---------------- Step 445000 ----- CPU = 2412.4829 (sec) ----------------
TotEng = -3312.5098 KinEng = 644.1144 Temp = 298.4628
PotEng = -3956.6243 E_bond = 0.4716 E_angle = 2.3755
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.5031
E_coul = 26954.6908 E_long = -31697.6652 Press = 565.7730
Volume = 11231.9263
---------------- Step 450000 ----- CPU = 2439.9031 (sec) ----------------
TotEng = -3334.9652 KinEng = 624.1447 Temp = 289.2094
PotEng = -3959.1099 E_bond = 4.0196 E_angle = 1.7933
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.3827
E_coul = 26940.4714 E_long = -31696.7769 Press = 834.1987
Volume = 11002.1462
---------------- Step 455000 ----- CPU = 2467.5969 (sec) ----------------
TotEng = -3307.1391 KinEng = 638.3820 Temp = 295.8065
PotEng = -3945.5211 E_bond = 1.3259 E_angle = 1.8303
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2376
E_coul = 27040.4847 E_long = -31697.3996 Press = -621.8113
Volume = 10957.5703
---------------- Step 460000 ----- CPU = 2495.4424 (sec) ----------------
TotEng = -3286.9814 KinEng = 649.1864 Temp = 300.8130
PotEng = -3936.1678 E_bond = 1.6831 E_angle = 1.4027
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3033
E_coul = 27016.6044 E_long = -31696.1613 Press = 112.2963
Volume = 10976.9943
---------------- Step 465000 ----- CPU = 2522.8940 (sec) ----------------
TotEng = -3284.1320 KinEng = 662.4011 Temp = 306.9363
PotEng = -3946.5331 E_bond = 1.0517 E_angle = 2.7278
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.2130
E_coul = 27016.3751 E_long = -31695.9007 Press = -196.9667
Volume = 11067.8516
---------------- Step 470000 ----- CPU = 2550.1774 (sec) ----------------
TotEng = -3275.9539 KinEng = 663.6593 Temp = 307.5192
PotEng = -3939.6132 E_bond = 0.7505 E_angle = 1.2651
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.8711
E_coul = 27019.3372 E_long = -31694.8372 Press = 35.5611
Volume = 11125.3944
---------------- Step 475000 ----- CPU = 2577.2363 (sec) ----------------
TotEng = -3315.6494 KinEng = 643.2144 Temp = 298.0457
PotEng = -3958.8638 E_bond = 1.0031 E_angle = 2.8693
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6842
E_coul = 26959.6353 E_long = -31695.0557 Press = 265.0052
Volume = 11170.0289
---------------- Step 480000 ----- CPU = 2604.4049 (sec) ----------------
TotEng = -3300.2088 KinEng = 631.9884 Temp = 292.8439
PotEng = -3932.1972 E_bond = 1.5638 E_angle = 1.6215
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.2481
E_coul = 27024.9747 E_long = -31697.6052 Press = 98.0408
Volume = 10985.3784
---------------- Step 485000 ----- CPU = 2631.6741 (sec) ----------------
TotEng = -3293.9062 KinEng = 631.8748 Temp = 292.7913
PotEng = -3925.7810 E_bond = 0.7339 E_angle = 1.9200
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1497
E_coul = 27011.6106 E_long = -31695.1951 Press = 556.8139
Volume = 10986.7206
---------------- Step 490000 ----- CPU = 2658.8260 (sec) ----------------
TotEng = -3304.3176 KinEng = 615.3633 Temp = 285.1404
PotEng = -3919.6810 E_bond = 1.0880 E_angle = 2.1637
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.3809
E_coul = 27098.8812 E_long = -31696.1947 Press = -1081.0526
Volume = 11000.2332
---------------- Step 495000 ----- CPU = 2686.0712 (sec) ----------------
TotEng = -3266.9552 KinEng = 661.7746 Temp = 306.6460
PotEng = -3928.7298 E_bond = 0.3767 E_angle = 0.9780
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 643.3273
E_coul = 27123.2672 E_long = -31696.6790 Press = -1257.9064
Volume = 10841.1346
adapt lambda = 0.75 q1 = -0.18 q2 = 0.045
---------------- Step 500000 ----- CPU = 2713.0790 (sec) ----------------
TotEng = -3319.7016 KinEng = 662.2073 Temp = 306.8465
PotEng = -3981.9089 E_bond = 0.5507 E_angle = 1.9305
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4053
E_coul = 26944.6490 E_long = -31696.4444 Press = 207.0579
Volume = 10946.0005
---------------- Step 505000 ----- CPU = 2738.8309 (sec) ----------------
TotEng = -3260.3033 KinEng = 679.6695 Temp = 314.9379
PotEng = -3939.9728 E_bond = 2.4868 E_angle = 0.5106
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.1612
E_coul = 27002.9942 E_long = -31696.1255 Press = 501.5179
Volume = 10785.1439
---------------- Step 510000 ----- CPU = 2765.3059 (sec) ----------------
TotEng = -3287.2293 KinEng = 660.7313 Temp = 306.1625
PotEng = -3947.9606 E_bond = 0.9769 E_angle = 1.3043
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9271
E_coul = 27015.5195 E_long = -31697.6884 Press = 324.7076
Volume = 10696.6079
---------------- Step 515000 ----- CPU = 2791.1283 (sec) ----------------
TotEng = -3331.8478 KinEng = 676.2530 Temp = 313.3548
PotEng = -4008.1008 E_bond = 2.0756 E_angle = 1.8035
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0214
E_coul = 26935.0844 E_long = -31697.0857 Press = -37.1603
Volume = 10885.1045
---------------- Step 520000 ----- CPU = 2817.0201 (sec) ----------------
TotEng = -3300.1154 KinEng = 660.9023 Temp = 306.2418
PotEng = -3961.0177 E_bond = 1.2646 E_angle = 1.0446
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5368
E_coul = 26954.3742 E_long = -31697.2380 Press = 430.1479
Volume = 11080.0478
---------------- Step 525000 ----- CPU = 2844.8141 (sec) ----------------
TotEng = -3330.6155 KinEng = 640.1286 Temp = 296.6159
PotEng = -3970.7442 E_bond = 0.8661 E_angle = 2.1870
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.8676
E_coul = 26980.8170 E_long = -31697.4819 Press = -337.1684
Volume = 11130.2111
---------------- Step 530000 ----- CPU = 2872.5555 (sec) ----------------
TotEng = -3286.4935 KinEng = 664.7684 Temp = 308.0332
PotEng = -3951.2619 E_bond = 0.5712 E_angle = 1.2135
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0906
E_coul = 26974.3880 E_long = -31695.5251 Press = 497.9143
Volume = 11091.8396
---------------- Step 535000 ----- CPU = 2899.8602 (sec) ----------------
TotEng = -3283.7682 KinEng = 658.5636 Temp = 305.1581
PotEng = -3942.3318 E_bond = 1.8519 E_angle = 2.0985
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5664
E_coul = 27061.6751 E_long = -31699.5237 Press = -1001.2357
Volume = 11006.3734
---------------- Step 540000 ----- CPU = 2927.0656 (sec) ----------------
TotEng = -3311.3096 KinEng = 677.0431 Temp = 313.7209
PotEng = -3988.3527 E_bond = 1.2073 E_angle = 3.4420
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9881
E_coul = 26971.7891 E_long = -31697.7791 Press = -447.8375
Volume = 11071.8107
---------------- Step 545000 ----- CPU = 2954.6826 (sec) ----------------
TotEng = -3353.7934 KinEng = 615.3086 Temp = 285.1150
PotEng = -3969.1020 E_bond = 1.5301 E_angle = 1.1897
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5437
E_coul = 27016.5140 E_long = -31698.8795 Press = -826.3433
Volume = 10909.8948
---------------- Step 550000 ----- CPU = 2982.1374 (sec) ----------------
TotEng = -3251.4687 KinEng = 663.1567 Temp = 307.2864
PotEng = -3914.6254 E_bond = 1.0660 E_angle = 2.3139
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0021
E_coul = 27039.1944 E_long = -31698.2018 Press = 310.7260
Volume = 10970.9199
---------------- Step 555000 ----- CPU = 3009.4498 (sec) ----------------
TotEng = -3277.7880 KinEng = 671.9088 Temp = 311.3418
PotEng = -3949.6968 E_bond = 1.8000 E_angle = 1.7733
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.5882
E_coul = 26972.7890 E_long = -31692.6473 Press = 1278.0270
Volume = 10782.3895
---------------- Step 560000 ----- CPU = 3036.8619 (sec) ----------------
TotEng = -3337.6602 KinEng = 621.0388 Temp = 287.7702
PotEng = -3958.6990 E_bond = 0.1542 E_angle = 1.2319
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.0583
E_coul = 26978.6809 E_long = -31695.8244 Press = -58.1022
Volume = 11167.0071
---------------- Step 565000 ----- CPU = 3064.8655 (sec) ----------------
TotEng = -3320.8713 KinEng = 639.5843 Temp = 296.3636
PotEng = -3960.4556 E_bond = 1.5682 E_angle = 1.5760
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0540
E_coul = 26962.0989 E_long = -31698.7527 Press = 354.7496
Volume = 10991.5456
---------------- Step 570000 ----- CPU = 3092.2552 (sec) ----------------
TotEng = -3283.5884 KinEng = 669.4225 Temp = 310.1898
PotEng = -3953.0109 E_bond = 0.9776 E_angle = 0.5726
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0253
E_coul = 26992.6480 E_long = -31698.2344 Press = 213.1690
Volume = 11011.4297
---------------- Step 575000 ----- CPU = 3120.0002 (sec) ----------------
TotEng = -3282.6866 KinEng = 642.7868 Temp = 297.8476
PotEng = -3925.4735 E_bond = 0.8055 E_angle = 3.8914
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3415
E_coul = 27013.4399 E_long = -31696.9517 Press = 387.8683
Volume = 10996.1508
---------------- Step 580000 ----- CPU = 3147.9186 (sec) ----------------
TotEng = -3306.5688 KinEng = 624.7193 Temp = 289.4757
PotEng = -3931.2881 E_bond = 0.8176 E_angle = 2.0363
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2757
E_coul = 27050.5309 E_long = -31699.9486 Press = -361.0969
Volume = 11202.7077
---------------- Step 585000 ----- CPU = 3175.3927 (sec) ----------------
TotEng = -3259.3174 KinEng = 669.9141 Temp = 310.4175
PotEng = -3929.2315 E_bond = 0.7810 E_angle = 2.2160
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8412
E_coul = 27066.8772 E_long = -31693.9470 Press = -740.0161
Volume = 11070.6616
---------------- Step 590000 ----- CPU = 3202.7119 (sec) ----------------
TotEng = -3293.9750 KinEng = 645.6611 Temp = 299.1795
PotEng = -3939.6361 E_bond = 1.6028 E_angle = 0.5910
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0970
E_coul = 26974.4425 E_long = -31695.3694 Press = 630.8082
Volume = 10933.9243
---------------- Step 595000 ----- CPU = 3230.0867 (sec) ----------------
TotEng = -3280.9159 KinEng = 639.0575 Temp = 296.1195
PotEng = -3919.9734 E_bond = 1.7545 E_angle = 1.4886
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3494
E_coul = 27018.6068 E_long = -31696.1726 Press = 74.1736
Volume = 11077.7513
adapt lambda = 0.7 q1 = -0.168 q2 = 0.042
---------------- Step 600000 ----- CPU = 3257.5516 (sec) ----------------
TotEng = -3286.7557 KinEng = 673.5752 Temp = 312.1140
PotEng = -3960.3309 E_bond = 0.8551 E_angle = 1.5229
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.7113
E_coul = 26928.3190 E_long = -31696.7391 Press = 1286.1393
Volume = 10980.9960
---------------- Step 605000 ----- CPU = 3283.4868 (sec) ----------------
TotEng = -3283.7584 KinEng = 653.8057 Temp = 302.9534
PotEng = -3937.5641 E_bond = 0.9593 E_angle = 1.3464
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1544
E_coul = 27000.6133 E_long = -31695.6376 Press = 421.5802
Volume = 10840.7329
---------------- Step 610000 ----- CPU = 3308.9074 (sec) ----------------
TotEng = -3366.7656 KinEng = 632.3441 Temp = 293.0088
PotEng = -3999.1097 E_bond = 1.5934 E_angle = 1.2498
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5897
E_coul = 26932.6108 E_long = -31694.1534 Press = 70.0111
Volume = 10891.6713
---------------- Step 615000 ----- CPU = 3335.0049 (sec) ----------------
TotEng = -3323.1866 KinEng = 667.8655 Temp = 309.4683
PotEng = -3991.0521 E_bond = 0.8031 E_angle = 1.9722
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.3085
E_coul = 26991.8036 E_long = -31698.9394 Press = -765.6580
Volume = 11008.5002
---------------- Step 620000 ----- CPU = 3361.2946 (sec) ----------------
TotEng = -3282.1232 KinEng = 637.8671 Temp = 295.5680
PotEng = -3919.9904 E_bond = 2.0027 E_angle = 1.6630
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.6596
E_coul = 27033.9645 E_long = -31697.2801 Press = 779.6495
Volume = 10593.4508
---------------- Step 625000 ----- CPU = 3388.6103 (sec) ----------------
TotEng = -3336.3780 KinEng = 645.9420 Temp = 299.3096
PotEng = -3982.3200 E_bond = 1.2579 E_angle = 0.8999
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1157
E_coul = 26957.1922 E_long = -31696.7856 Press = 65.8139
Volume = 10998.0327
---------------- Step 630000 ----- CPU = 3415.8808 (sec) ----------------
TotEng = -3280.5945 KinEng = 631.6570 Temp = 292.6904
PotEng = -3912.2515 E_bond = 0.3270 E_angle = 1.6595
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9825
E_coul = 27052.0286 E_long = -31695.2492 Press = -212.1891
Volume = 11097.7487
---------------- Step 635000 ----- CPU = 3443.0643 (sec) ----------------
TotEng = -3314.5326 KinEng = 655.5008 Temp = 303.7388
PotEng = -3970.0334 E_bond = 0.6726 E_angle = 1.7240
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 658.2658
E_coul = 27067.1854 E_long = -31697.8811 Press = -1715.1464
Volume = 10945.8249
---------------- Step 640000 ----- CPU = 3470.6671 (sec) ----------------
TotEng = -3319.7689 KinEng = 626.8453 Temp = 290.4608
PotEng = -3946.6142 E_bond = 1.3442 E_angle = 1.9096
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2298
E_coul = 26980.5607 E_long = -31696.6585 Press = 497.3238
Volume = 11112.7744
---------------- Step 645000 ----- CPU = 3498.0026 (sec) ----------------
TotEng = -3271.5131 KinEng = 676.6897 Temp = 313.5571
PotEng = -3948.2027 E_bond = 1.7611 E_angle = 0.7674
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5932
E_coul = 26993.3967 E_long = -31692.7211 Press = 303.2085
Volume = 10907.6033
---------------- Step 650000 ----- CPU = 3525.6279 (sec) ----------------
TotEng = -3352.0976 KinEng = 632.3797 Temp = 293.0253
PotEng = -3984.4773 E_bond = 2.3127 E_angle = 2.0833
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.0669
E_coul = 26993.7226 E_long = -31697.6629 Press = -986.8835
Volume = 11145.3920
---------------- Step 655000 ----- CPU = 3553.0480 (sec) ----------------
TotEng = -3317.3159 KinEng = 673.3862 Temp = 312.0264
PotEng = -3990.7021 E_bond = 0.3322 E_angle = 2.3344
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.7337
E_coul = 26917.7234 E_long = -31694.8258 Press = 106.4784
Volume = 11246.8534
---------------- Step 660000 ----- CPU = 3580.5545 (sec) ----------------
TotEng = -3358.6356 KinEng = 612.2230 Temp = 283.6853
PotEng = -3970.8586 E_bond = 2.0466 E_angle = 3.3559
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7563
E_coul = 26963.7833 E_long = -31697.8008 Press = -239.1874
Volume = 11125.2455
---------------- Step 665000 ----- CPU = 3607.5422 (sec) ----------------
TotEng = -3281.1286 KinEng = 665.6609 Temp = 308.4467
PotEng = -3946.7895 E_bond = 1.3869 E_angle = 3.3384
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2274
E_coul = 27024.6577 E_long = -31694.3998 Press = -482.2415
Volume = 11013.3465
---------------- Step 670000 ----- CPU = 3634.4827 (sec) ----------------
TotEng = -3295.0012 KinEng = 628.4329 Temp = 291.1964
PotEng = -3923.4341 E_bond = 1.0698 E_angle = 2.0100
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2812
E_coul = 27040.6610 E_long = -31695.4561 Press = -380.7799
Volume = 11169.1631
---------------- Step 675000 ----- CPU = 3662.6365 (sec) ----------------
TotEng = -3276.3480 KinEng = 663.2477 Temp = 307.3286
PotEng = -3939.5958 E_bond = 0.8179 E_angle = 1.6618
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4019
E_coul = 26984.1332 E_long = -31698.6106 Press = 642.5822
Volume = 11009.7430
---------------- Step 680000 ----- CPU = 3690.2744 (sec) ----------------
TotEng = -3298.0899 KinEng = 622.0408 Temp = 288.2345
PotEng = -3920.1307 E_bond = 1.7797 E_angle = 2.3703
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.7714
E_coul = 27072.8336 E_long = -31695.8857 Press = -420.0144
Volume = 10950.2352
---------------- Step 685000 ----- CPU = 3717.6477 (sec) ----------------
TotEng = -3268.4644 KinEng = 642.6689 Temp = 297.7930
PotEng = -3911.1333 E_bond = 1.2132 E_angle = 0.7133
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2296
E_coul = 27014.8411 E_long = -31697.1304 Press = 808.3071
Volume = 10956.6940
---------------- Step 690000 ----- CPU = 3744.9199 (sec) ----------------
TotEng = -3330.4430 KinEng = 658.4575 Temp = 305.1089
PotEng = -3988.9005 E_bond = 0.9855 E_angle = 3.3230
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4416
E_coul = 26912.3387 E_long = -31697.9892 Press = 326.9942
Volume = 11264.0041
---------------- Step 695000 ----- CPU = 3772.2522 (sec) ----------------
TotEng = -3325.3946 KinEng = 651.2336 Temp = 301.7616
PotEng = -3976.6283 E_bond = 2.3379 E_angle = 1.3880
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.5773
E_coul = 26919.2253 E_long = -31698.1568 Press = 556.8012
Volume = 11054.3589
adapt lambda = 0.65 q1 = -0.156 q2 = 0.039
---------------- Step 700000 ----- CPU = 3799.9698 (sec) ----------------
TotEng = -3288.5793 KinEng = 635.8093 Temp = 294.6144
PotEng = -3924.3886 E_bond = 0.5552 E_angle = 4.9859
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.6903
E_coul = 27018.8816 E_long = -31696.5016 Press = 71.5096
Volume = 11052.1157
---------------- Step 705000 ----- CPU = 3825.4573 (sec) ----------------
TotEng = -3344.1917 KinEng = 649.2507 Temp = 300.8427
PotEng = -3993.4424 E_bond = 1.6624 E_angle = 3.0223
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.9483
E_coul = 26887.4809 E_long = -31695.5563 Press = 779.9936
Volume = 11014.2710
---------------- Step 710000 ----- CPU = 3851.4950 (sec) ----------------
TotEng = -3269.6560 KinEng = 650.9614 Temp = 301.6354
PotEng = -3920.6174 E_bond = 0.5061 E_angle = 2.4603
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7124
E_coul = 27065.2091 E_long = -31693.5054 Press = -327.4397
Volume = 10781.9768
---------------- Step 715000 ----- CPU = 3877.7027 (sec) ----------------
TotEng = -3288.5112 KinEng = 660.8912 Temp = 306.2366
PotEng = -3949.4024 E_bond = 0.4205 E_angle = 2.6574
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.6219
E_coul = 27028.0560 E_long = -31696.1582 Press = -775.7687
Volume = 11339.3919
---------------- Step 720000 ----- CPU = 3903.5553 (sec) ----------------
TotEng = -3341.2437 KinEng = 658.8628 Temp = 305.2967
PotEng = -4000.1066 E_bond = 1.7683 E_angle = 2.4952
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2992
E_coul = 26932.1676 E_long = -31694.8368 Press = -161.0121
Volume = 10962.8407
---------------- Step 725000 ----- CPU = 3930.7256 (sec) ----------------
TotEng = -3311.6543 KinEng = 628.7296 Temp = 291.3339
PotEng = -3940.3839 E_bond = 1.8277 E_angle = 1.5407
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1159
E_coul = 26995.6372 E_long = -31695.5054 Press = 229.3290
Volume = 11162.7128
---------------- Step 730000 ----- CPU = 3958.7239 (sec) ----------------
TotEng = -3338.2434 KinEng = 634.0390 Temp = 293.7941
PotEng = -3972.2824 E_bond = 0.7059 E_angle = 3.7185
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.0949
E_coul = 26996.5515 E_long = -31696.3532 Press = -709.8180
Volume = 11037.0003
---------------- Step 735000 ----- CPU = 3986.0359 (sec) ----------------
TotEng = -3289.6210 KinEng = 672.1766 Temp = 311.4659
PotEng = -3961.7976 E_bond = 1.2229 E_angle = 2.9072
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5196
E_coul = 26965.8978 E_long = -31696.3451 Press = 407.4248
Volume = 10913.0841
---------------- Step 740000 ----- CPU = 4013.4834 (sec) ----------------
TotEng = -3313.7001 KinEng = 639.5373 Temp = 296.3419
PotEng = -3953.2374 E_bond = 3.1088 E_angle = 1.9351
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2480
E_coul = 26980.1792 E_long = -31696.7085 Press = 401.3674
Volume = 10968.0286
---------------- Step 745000 ----- CPU = 4040.8006 (sec) ----------------
TotEng = -3280.4813 KinEng = 655.6999 Temp = 303.8311
PotEng = -3936.1812 E_bond = 2.1691 E_angle = 1.7080
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7674
E_coul = 26989.9009 E_long = -31692.7266 Press = 517.1966
Volume = 10913.6924
---------------- Step 750000 ----- CPU = 4068.2321 (sec) ----------------
TotEng = -3352.7051 KinEng = 635.8785 Temp = 294.6465
PotEng = -3988.5836 E_bond = 2.0759 E_angle = 3.6742
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.6886
E_coul = 26891.9003 E_long = -31696.9227 Press = 950.4682
Volume = 11004.4252
---------------- Step 755000 ----- CPU = 4096.4055 (sec) ----------------
TotEng = -3306.2564 KinEng = 666.7237 Temp = 308.9392
PotEng = -3972.9801 E_bond = 2.1891 E_angle = 2.1114
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.7083
E_coul = 26950.4019 E_long = -31694.3908 Press = 1057.5569
Volume = 10654.0804
---------------- Step 760000 ----- CPU = 4124.3585 (sec) ----------------
TotEng = -3337.0546 KinEng = 655.8825 Temp = 303.9157
PotEng = -3992.9371 E_bond = 1.3200 E_angle = 1.3829
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5964
E_coul = 26993.8781 E_long = -31694.1145 Press = -857.1421
Volume = 10834.6402
---------------- Step 765000 ----- CPU = 4151.7020 (sec) ----------------
TotEng = -3400.1961 KinEng = 604.5937 Temp = 280.1501
PotEng = -4004.7898 E_bond = 0.3957 E_angle = 1.6042
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.2570
E_coul = 26891.1516 E_long = -31696.1984 Press = 641.8381
Volume = 10857.5803
---------------- Step 770000 ----- CPU = 4179.2232 (sec) ----------------
TotEng = -3350.8602 KinEng = 617.3569 Temp = 286.0641
PotEng = -3968.2171 E_bond = 1.2583 E_angle = 1.2214
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4811
E_coul = 26968.9555 E_long = -31694.1334 Press = 297.4269
Volume = 10856.9968
---------------- Step 775000 ----- CPU = 4207.1601 (sec) ----------------
TotEng = -3361.0646 KinEng = 624.2634 Temp = 289.2644
PotEng = -3985.3280 E_bond = 1.3450 E_angle = 2.2580
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4128
E_coul = 26956.4562 E_long = -31696.8000 Press = -3.7759
Volume = 10901.2024
---------------- Step 780000 ----- CPU = 4234.9411 (sec) ----------------
TotEng = -3374.2917 KinEng = 606.1081 Temp = 280.8518
PotEng = -3980.3998 E_bond = 2.4530 E_angle = 0.5237
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8216
E_coul = 26957.5402 E_long = -31694.7383 Press = 265.2023
Volume = 10862.5987
---------------- Step 785000 ----- CPU = 4262.7893 (sec) ----------------
TotEng = -3358.1140 KinEng = 614.2647 Temp = 284.6313
PotEng = -3972.3787 E_bond = 0.1975 E_angle = 1.2500
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.1718
E_coul = 26913.2141 E_long = -31699.2121 Press = 933.9179
Volume = 11203.1131
---------------- Step 790000 ----- CPU = 4289.8632 (sec) ----------------
TotEng = -3258.5200 KinEng = 664.5478 Temp = 307.9309
PotEng = -3923.0678 E_bond = 0.4689 E_angle = 1.3421
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.1048
E_coul = 27019.2802 E_long = -31695.2638 Press = 148.3227
Volume = 11158.1035
---------------- Step 795000 ----- CPU = 4317.3108 (sec) ----------------
TotEng = -3281.0787 KinEng = 676.5769 Temp = 313.5049
PotEng = -3957.6556 E_bond = 0.3541 E_angle = 1.7465
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7517
E_coul = 27018.3164 E_long = -31694.8243 Press = -861.2890
Volume = 11145.1045
adapt lambda = 0.6 q1 = -0.144 q2 = 0.036
---------------- Step 800000 ----- CPU = 4345.0384 (sec) ----------------
TotEng = -3336.2824 KinEng = 643.2815 Temp = 298.0768
PotEng = -3979.5639 E_bond = 1.2605 E_angle = 1.6899
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3939
E_coul = 26951.2911 E_long = -31696.1994 Press = 502.7766
Volume = 10811.0653
---------------- Step 805000 ----- CPU = 4371.1398 (sec) ----------------
TotEng = -3300.1895 KinEng = 672.6202 Temp = 311.6715
PotEng = -3972.8097 E_bond = 0.9570 E_angle = 1.3213
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.9901
E_coul = 26941.8238 E_long = -31694.9018 Press = 549.6916
Volume = 11008.3494
---------------- Step 810000 ----- CPU = 4396.4437 (sec) ----------------
TotEng = -3299.7519 KinEng = 665.7491 Temp = 308.4876
PotEng = -3965.5010 E_bond = 1.0042 E_angle = 1.7856
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4246
E_coul = 26972.2428 E_long = -31695.9581 Press = 91.6614
Volume = 11053.3374
---------------- Step 815000 ----- CPU = 4421.5488 (sec) ----------------
TotEng = -3293.5422 KinEng = 662.9807 Temp = 307.2048
PotEng = -3956.5229 E_bond = 1.9925 E_angle = 1.6531
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6662
E_coul = 27001.5071 E_long = -31696.3418 Press = -595.9048
Volume = 11215.8040
---------------- Step 820000 ----- CPU = 4447.1064 (sec) ----------------
TotEng = -3233.1271 KinEng = 681.2027 Temp = 315.6483
PotEng = -3914.3298 E_bond = 0.7782 E_angle = 2.0051
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7468
E_coul = 27059.2001 E_long = -31694.0600 Press = -146.3384
Volume = 10889.4404
---------------- Step 825000 ----- CPU = 4475.3283 (sec) ----------------
TotEng = -3260.3312 KinEng = 662.8299 Temp = 307.1350
PotEng = -3923.1612 E_bond = 0.7682 E_angle = 1.9354
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.5658
E_coul = 27046.7824 E_long = -31695.2129 Press = 161.3802
Volume = 10800.3475
---------------- Step 830000 ----- CPU = 4502.6951 (sec) ----------------
TotEng = -3307.4545 KinEng = 638.6755 Temp = 295.9425
PotEng = -3946.1300 E_bond = 0.8319 E_angle = 1.6169
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9757
E_coul = 27000.4327 E_long = -31695.9871 Press = -238.7388
Volume = 11104.3415
---------------- Step 835000 ----- CPU = 4530.2172 (sec) ----------------
TotEng = -3336.5643 KinEng = 642.1350 Temp = 297.5455
PotEng = -3978.6993 E_bond = 0.3253 E_angle = 1.2003
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7111
E_coul = 26917.8657 E_long = -31694.8018 Press = 1182.8943
Volume = 10791.7495
---------------- Step 840000 ----- CPU = 4558.0869 (sec) ----------------
TotEng = -3327.6869 KinEng = 619.5112 Temp = 287.0624
PotEng = -3947.1981 E_bond = 1.2011 E_angle = 1.9038
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.5719
E_coul = 27026.8654 E_long = -31693.7403 Press = -751.9425
Volume = 11095.8942
---------------- Step 845000 ----- CPU = 4585.6327 (sec) ----------------
TotEng = -3337.3124 KinEng = 643.0616 Temp = 297.9749
PotEng = -3980.3740 E_bond = 1.6343 E_angle = 2.2284
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0550
E_coul = 26963.4720 E_long = -31694.7637 Press = 141.4922
Volume = 10688.1094
---------------- Step 850000 ----- CPU = 4613.1314 (sec) ----------------
TotEng = -3276.4025 KinEng = 647.3447 Temp = 299.9596
PotEng = -3923.7472 E_bond = 0.3566 E_angle = 1.7346
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.1900
E_coul = 27052.3778 E_long = -31693.4063 Press = -490.7275
Volume = 11153.1257
---------------- Step 855000 ----- CPU = 4641.0584 (sec) ----------------
TotEng = -3340.3328 KinEng = 631.4017 Temp = 292.5721
PotEng = -3971.7345 E_bond = 0.9481 E_angle = 2.8112
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.3134
E_coul = 26995.2121 E_long = -31695.0193 Press = -644.9582
Volume = 11078.5991
---------------- Step 860000 ----- CPU = 4669.2265 (sec) ----------------
TotEng = -3356.8111 KinEng = 604.3476 Temp = 280.0360
PotEng = -3961.1586 E_bond = 0.8874 E_angle = 2.2071
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3946
E_coul = 27018.5057 E_long = -31699.1534 Press = -518.2708
Volume = 10847.6844
---------------- Step 865000 ----- CPU = 4696.8535 (sec) ----------------
TotEng = -3336.2457 KinEng = 641.8125 Temp = 297.3961
PotEng = -3978.0582 E_bond = 0.5182 E_angle = 2.4374
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2924
E_coul = 26938.7115 E_long = -31695.0176 Press = 691.2574
Volume = 10864.8508
---------------- Step 870000 ----- CPU = 4724.2122 (sec) ----------------
TotEng = -3287.6912 KinEng = 655.5411 Temp = 303.7575
PotEng = -3943.2324 E_bond = 1.2653 E_angle = 2.2389
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8111
E_coul = 26983.7331 E_long = -31696.2808 Press = 602.2266
Volume = 10952.3684
---------------- Step 875000 ----- CPU = 4751.8166 (sec) ----------------
TotEng = -3302.6988 KinEng = 634.6543 Temp = 294.0792
PotEng = -3937.3531 E_bond = 1.1109 E_angle = 1.9110
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9282
E_coul = 27020.6188 E_long = -31693.9219 Press = -483.3578
Volume = 11119.6363
---------------- Step 880000 ----- CPU = 4779.5497 (sec) ----------------
TotEng = -3301.8949 KinEng = 646.5954 Temp = 299.6124
PotEng = -3948.4903 E_bond = 1.0064 E_angle = 0.6885
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.0609
E_coul = 27018.4285 E_long = -31697.6746 Press = -140.7106
Volume = 10964.6585
---------------- Step 885000 ----- CPU = 4807.2673 (sec) ----------------
TotEng = -3331.2164 KinEng = 639.9109 Temp = 296.5150
PotEng = -3971.1274 E_bond = 0.2985 E_angle = 1.9349
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4527
E_coul = 26952.0329 E_long = -31692.8464 Press = 186.7991
Volume = 11106.7627
---------------- Step 890000 ----- CPU = 4834.9897 (sec) ----------------
TotEng = -3266.5429 KinEng = 673.0280 Temp = 311.8604
PotEng = -3939.5709 E_bond = 0.8094 E_angle = 0.5100
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.4430
E_coul = 27071.3907 E_long = -31694.7239 Press = -1261.4741
Volume = 10981.3405
---------------- Step 895000 ----- CPU = 4863.1078 (sec) ----------------
TotEng = -3226.5789 KinEng = 701.4012 Temp = 325.0077
PotEng = -3927.9802 E_bond = 0.6393 E_angle = 2.4529
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4506
E_coul = 26971.2703 E_long = -31694.7933 Press = 1386.0314
Volume = 10977.0769
adapt lambda = 0.55 q1 = -0.132 q2 = 0.033
---------------- Step 900000 ----- CPU = 4890.7673 (sec) ----------------
TotEng = -3312.1936 KinEng = 626.0833 Temp = 290.1077
PotEng = -3938.2769 E_bond = 1.0771 E_angle = 1.2333
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6329
E_coul = 27006.8881 E_long = -31693.1084 Press = 235.4017
Volume = 10879.3495
---------------- Step 905000 ----- CPU = 4916.7764 (sec) ----------------
TotEng = -3269.5724 KinEng = 647.4385 Temp = 300.0031
PotEng = -3917.0109 E_bond = 0.3909 E_angle = 1.2848
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.3629
E_coul = 27018.1343 E_long = -31696.1838 Press = 835.7695
Volume = 10836.0582
---------------- Step 910000 ----- CPU = 4942.7826 (sec) ----------------
TotEng = -3259.7098 KinEng = 619.8806 Temp = 287.2336
PotEng = -3879.5904 E_bond = 1.1693 E_angle = 0.9127
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.7481
E_coul = 27105.0203 E_long = -31694.4408 Press = -267.7404
Volume = 10986.2906
---------------- Step 915000 ----- CPU = 4968.8374 (sec) ----------------
TotEng = -3341.9220 KinEng = 658.8574 Temp = 305.2942
PotEng = -4000.7794 E_bond = 1.4726 E_angle = 0.8096
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7065
E_coul = 26903.0517 E_long = -31691.8198 Press = 687.5198
Volume = 10886.2840
---------------- Step 920000 ----- CPU = 4994.7148 (sec) ----------------
TotEng = -3314.5066 KinEng = 656.7345 Temp = 304.3105
PotEng = -3971.2411 E_bond = 0.6578 E_angle = 1.4449
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.6482
E_coul = 26945.6965 E_long = -31694.6885 Press = 630.1847
Volume = 10869.9866
---------------- Step 925000 ----- CPU = 5022.3581 (sec) ----------------
TotEng = -3288.4747 KinEng = 665.8206 Temp = 308.5207
PotEng = -3954.2953 E_bond = 1.0554 E_angle = 0.7692
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.8217
E_coul = 27029.4972 E_long = -31697.4388 Press = -809.0469
Volume = 11120.1189
---------------- Step 930000 ----- CPU = 5049.7078 (sec) ----------------
TotEng = -3352.6639 KinEng = 627.0933 Temp = 290.5757
PotEng = -3979.7572 E_bond = 0.4325 E_angle = 0.4331
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.8530
E_coul = 26925.6212 E_long = -31694.0970 Press = 863.2074
Volume = 10927.3009
---------------- Step 935000 ----- CPU = 5077.2422 (sec) ----------------
TotEng = -3280.7395 KinEng = 679.4103 Temp = 314.8178
PotEng = -3960.1499 E_bond = 1.1599 E_angle = 0.6663
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7681
E_coul = 26977.6971 E_long = -31694.4413 Press = 161.1885
Volume = 11115.0598
---------------- Step 940000 ----- CPU = 5104.4391 (sec) ----------------
TotEng = -3300.4970 KinEng = 630.9986 Temp = 292.3853
PotEng = -3931.4956 E_bond = 0.8688 E_angle = 1.1137
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7836
E_coul = 27033.2681 E_long = -31693.5298 Press = -475.6142
Volume = 11062.6843
---------------- Step 945000 ----- CPU = 5131.4314 (sec) ----------------
TotEng = -3346.5608 KinEng = 616.6969 Temp = 285.7583
PotEng = -3963.2577 E_bond = 0.3448 E_angle = 1.9115
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.3150
E_coul = 26936.1655 E_long = -31698.9945 Press = 597.9085
Volume = 11114.3826
---------------- Step 950000 ----- CPU = 5159.3263 (sec) ----------------
TotEng = -3313.8562 KinEng = 685.1862 Temp = 317.4942
PotEng = -3999.0424 E_bond = 0.6345 E_angle = 1.1502
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1055
E_coul = 26974.9467 E_long = -31693.8792 Press = -1194.5242
Volume = 11191.3655
---------------- Step 955000 ----- CPU = 5187.3048 (sec) ----------------
TotEng = -3329.6028 KinEng = 646.1704 Temp = 299.4154
PotEng = -3975.7732 E_bond = 0.6317 E_angle = 0.9622
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9271
E_coul = 26972.4705 E_long = -31695.7647 Press = -269.3523
Volume = 11128.2312
---------------- Step 960000 ----- CPU = 5215.0641 (sec) ----------------
TotEng = -3289.4357 KinEng = 647.6506 Temp = 300.1013
PotEng = -3937.0863 E_bond = 0.7613 E_angle = 0.8934
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.8564
E_coul = 27033.0068 E_long = -31696.6042 Press = 234.6366
Volume = 10878.8053
---------------- Step 965000 ----- CPU = 5242.5417 (sec) ----------------
TotEng = -3288.1023 KinEng = 629.7627 Temp = 291.8126
PotEng = -3917.8651 E_bond = 0.8472 E_angle = 0.6794
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.8736
E_coul = 27064.8380 E_long = -31696.1033 Press = -141.6922
Volume = 10926.9460
---------------- Step 970000 ----- CPU = 5270.5338 (sec) ----------------
TotEng = -3310.9365 KinEng = 650.0001 Temp = 301.1900
PotEng = -3960.9366 E_bond = 0.9977 E_angle = 1.7178
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.4173
E_coul = 27024.0667 E_long = -31695.1362 Press = -563.1140
Volume = 10769.4456
---------------- Step 975000 ----- CPU = 5298.9352 (sec) ----------------
TotEng = -3324.1423 KinEng = 658.3141 Temp = 305.0424
PotEng = -3982.4564 E_bond = 0.9179 E_angle = 1.8462
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1133
E_coul = 26974.0436 E_long = -31694.3775 Press = -637.7186
Volume = 11228.7596
---------------- Step 980000 ----- CPU = 5326.6612 (sec) ----------------
TotEng = -3234.6135 KinEng = 674.2102 Temp = 312.4082
PotEng = -3908.8237 E_bond = 0.3346 E_angle = 1.3397
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4657
E_coul = 27017.1859 E_long = -31693.1495 Press = 508.7792
Volume = 11287.9131
---------------- Step 985000 ----- CPU = 5354.0329 (sec) ----------------
TotEng = -3281.0871 KinEng = 652.8081 Temp = 302.4912
PotEng = -3933.8952 E_bond = 0.8022 E_angle = 0.5516
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1461
E_coul = 27015.7604 E_long = -31695.1556 Press = 497.8163
Volume = 10855.7510
---------------- Step 990000 ----- CPU = 5381.4068 (sec) ----------------
TotEng = -3305.9913 KinEng = 641.3567 Temp = 297.1849
PotEng = -3947.3480 E_bond = 0.0960 E_angle = 1.2520
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.8477
E_coul = 27026.9163 E_long = -31692.4600 Press = -1001.2136
Volume = 11204.4359
---------------- Step 995000 ----- CPU = 5409.6921 (sec) ----------------
TotEng = -3273.5222 KinEng = 683.8635 Temp = 316.8812
PotEng = -3957.3857 E_bond = 0.2469 E_angle = 1.6182
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.2079
E_coul = 27046.9720 E_long = -31695.4306 Press = -895.9458
Volume = 10866.9412
adapt lambda = 0.5 q1 = -0.12 q2 = 0.03
---------------- Step 1000000 ----- CPU = 5437.4936 (sec) ----------------
TotEng = -3296.2655 KinEng = 638.8819 Temp = 296.0382
PotEng = -3935.1473 E_bond = 1.1933 E_angle = 1.1625
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6961
E_coul = 27041.9430 E_long = -31696.1423 Press = -132.6999
Volume = 10887.9241
---------------- Step 1005000 ----- CPU = 5464.2741 (sec) ----------------
TotEng = -3274.9529 KinEng = 650.8662 Temp = 301.5913
PotEng = -3925.8191 E_bond = 0.4248 E_angle = 2.1567
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1438
E_coul = 27048.2309 E_long = -31695.7752 Press = 0.4108
Volume = 10802.5240
---------------- Step 1010000 ----- CPU = 5490.3326 (sec) ----------------
TotEng = -3304.3721 KinEng = 640.2677 Temp = 296.6803
PotEng = -3944.6399 E_bond = 0.8315 E_angle = 2.9513
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4652
E_coul = 27005.7119 E_long = -31695.5997 Press = -64.4707
Volume = 11196.5312
---------------- Step 1015000 ----- CPU = 5516.3642 (sec) ----------------
TotEng = -3377.4192 KinEng = 612.3764 Temp = 283.7563
PotEng = -3989.7956 E_bond = 0.5105 E_angle = 1.1537
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8854
E_coul = 26951.8016 E_long = -31696.1468 Press = 177.1126
Volume = 10736.0232
---------------- Step 1020000 ----- CPU = 5542.2410 (sec) ----------------
TotEng = -3261.8392 KinEng = 668.7391 Temp = 309.8731
PotEng = -3930.5783 E_bond = 1.4779 E_angle = 1.2136
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4257
E_coul = 27013.2148 E_long = -31693.9103 Press = -627.7881
Volume = 11607.3630
---------------- Step 1025000 ----- CPU = 5569.4512 (sec) ----------------
TotEng = -3284.1309 KinEng = 647.4651 Temp = 300.0154
PotEng = -3931.5961 E_bond = 1.3715 E_angle = 1.0437
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.3673
E_coul = 26995.0999 E_long = -31694.4785 Press = 908.2514
Volume = 10889.5923
---------------- Step 1030000 ----- CPU = 5596.7956 (sec) ----------------
TotEng = -3279.3084 KinEng = 602.8468 Temp = 279.3406
PotEng = -3882.1552 E_bond = 0.4863 E_angle = 1.0688
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1068
E_coul = 27060.0066 E_long = -31692.8238 Press = 343.0063
Volume = 11115.0315
---------------- Step 1035000 ----- CPU = 5624.9557 (sec) ----------------
TotEng = -3306.9866 KinEng = 640.1626 Temp = 296.6316
PotEng = -3947.1492 E_bond = 0.3087 E_angle = 1.0253
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.7787
E_coul = 27022.1229 E_long = -31695.3848 Press = -531.9147
Volume = 11070.0815
---------------- Step 1040000 ----- CPU = 5652.5050 (sec) ----------------
TotEng = -3377.2811 KinEng = 660.1979 Temp = 305.9153
PotEng = -4037.4790 E_bond = 0.6357 E_angle = 0.5782
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5235
E_coul = 26916.6787 E_long = -31697.8950 Press = -501.6576
Volume = 10802.6632
---------------- Step 1045000 ----- CPU = 5680.2474 (sec) ----------------
TotEng = -3261.2247 KinEng = 666.7437 Temp = 308.9485
PotEng = -3927.9684 E_bond = 0.4041 E_angle = 0.9185
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.0300
E_coul = 27055.3931 E_long = -31693.7141 Press = -265.2374
Volume = 10985.2320
---------------- Step 1050000 ----- CPU = 5707.8911 (sec) ----------------
TotEng = -3263.7081 KinEng = 670.0555 Temp = 310.4830
PotEng = -3933.7636 E_bond = 0.2667 E_angle = 0.5385
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7412
E_coul = 27022.2885 E_long = -31696.5984 Press = 499.8930
Volume = 10946.5772
---------------- Step 1055000 ----- CPU = 5735.8052 (sec) ----------------
TotEng = -3307.9931 KinEng = 633.5333 Temp = 293.5598
PotEng = -3941.5263 E_bond = 1.2018 E_angle = 0.7015
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2093
E_coul = 26976.3404 E_long = -31693.9793 Press = 1332.9812
Volume = 10691.2076
---------------- Step 1060000 ----- CPU = 5764.0259 (sec) ----------------
TotEng = -3324.0435 KinEng = 631.8216 Temp = 292.7666
PotEng = -3955.8650 E_bond = 0.7449 E_angle = 0.5605
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2444
E_coul = 27013.3714 E_long = -31694.7863 Press = -761.1404
Volume = 11032.1955
---------------- Step 1065000 ----- CPU = 5791.9994 (sec) ----------------
TotEng = -3262.2758 KinEng = 660.6425 Temp = 306.1214
PotEng = -3922.9183 E_bond = 0.9320 E_angle = 0.8449
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3094
E_coul = 27043.3701 E_long = -31696.3746 Press = 477.7757
Volume = 10658.2586
---------------- Step 1070000 ----- CPU = 5819.5403 (sec) ----------------
TotEng = -3294.5752 KinEng = 656.9539 Temp = 304.4122
PotEng = -3951.5290 E_bond = 0.8073 E_angle = 2.0970
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.3096
E_coul = 27029.7429 E_long = -31697.4858 Press = -447.8931
Volume = 10874.2356
---------------- Step 1075000 ----- CPU = 5847.5611 (sec) ----------------
TotEng = -3302.9311 KinEng = 655.3783 Temp = 303.6821
PotEng = -3958.3093 E_bond = 0.7108 E_angle = 1.3775
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9456
E_coul = 27035.6816 E_long = -31697.0248 Press = -913.1596
Volume = 11024.0874
---------------- Step 1080000 ----- CPU = 5875.1709 (sec) ----------------
TotEng = -3289.9715 KinEng = 651.8641 Temp = 302.0537
PotEng = -3941.8356 E_bond = 0.7244 E_angle = 1.1635
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.1603
E_coul = 26971.6823 E_long = -31694.5661 Press = 750.1701
Volume = 11050.1684
---------------- Step 1085000 ----- CPU = 5902.4028 (sec) ----------------
TotEng = -3290.4534 KinEng = 632.1725 Temp = 292.9292
PotEng = -3922.6259 E_bond = 0.8302 E_angle = 1.8692
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6715
E_coul = 27047.9429 E_long = -31691.9397 Press = -307.5454
Volume = 11060.4265
---------------- Step 1090000 ----- CPU = 5930.1722 (sec) ----------------
TotEng = -3297.5488 KinEng = 648.1566 Temp = 300.3358
PotEng = -3945.7054 E_bond = 1.0991 E_angle = 0.3624
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3183
E_coul = 27006.0864 E_long = -31697.5715 Press = 431.0118
Volume = 10818.5469
---------------- Step 1095000 ----- CPU = 5958.4077 (sec) ----------------
TotEng = -3320.1810 KinEng = 651.6197 Temp = 301.9405
PotEng = -3971.8008 E_bond = 0.6051 E_angle = 0.6326
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2304
E_coul = 26994.8722 E_long = -31696.1411 Press = -657.7104
Volume = 11126.0712
adapt lambda = 0.45 q1 = -0.108 q2 = 0.027
---------------- Step 1100000 ----- CPU = 5986.2441 (sec) ----------------
TotEng = -3343.0100 KinEng = 612.9768 Temp = 284.0346
PotEng = -3955.9868 E_bond = 0.3760 E_angle = 2.5662
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.6723
E_coul = 27022.3124 E_long = -31694.9137 Press = -764.2618
Volume = 11200.4136
---------------- Step 1105000 ----- CPU = 6011.8785 (sec) ----------------
TotEng = -3349.6626 KinEng = 629.0016 Temp = 291.4600
PotEng = -3978.6643 E_bond = 0.9333 E_angle = 2.6912
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.7758
E_coul = 26973.6123 E_long = -31694.6768 Press = -501.6489
Volume = 10936.6270
---------------- Step 1110000 ----- CPU = 6037.6148 (sec) ----------------
TotEng = -3292.2912 KinEng = 634.4623 Temp = 293.9902
PotEng = -3926.7535 E_bond = 1.7831 E_angle = 1.4894
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.0458
E_coul = 27067.2840 E_long = -31691.3558 Press = -964.4117
Volume = 11112.4021
---------------- Step 1115000 ----- CPU = 6064.4213 (sec) ----------------
TotEng = -3241.8365 KinEng = 666.9189 Temp = 309.0296
PotEng = -3908.7554 E_bond = 1.0831 E_angle = 1.9588
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.1232
E_coul = 27044.1006 E_long = -31696.0211 Press = 437.7309
Volume = 10988.0254
---------------- Step 1120000 ----- CPU = 6090.1286 (sec) ----------------
TotEng = -3289.5660 KinEng = 668.1512 Temp = 309.6007
PotEng = -3957.7172 E_bond = 1.4795 E_angle = 1.0472
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.0776
E_coul = 26962.0610 E_long = -31693.3824 Press = 648.6388
Volume = 10877.4603
---------------- Step 1125000 ----- CPU = 6118.2191 (sec) ----------------
TotEng = -3283.6127 KinEng = 663.3633 Temp = 307.3821
PotEng = -3946.9760 E_bond = 0.8431 E_angle = 1.9178
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2196
E_coul = 27015.2721 E_long = -31695.2287 Press = -262.9660
Volume = 11063.7889
---------------- Step 1130000 ----- CPU = 6146.0056 (sec) ----------------
TotEng = -3241.0721 KinEng = 659.8300 Temp = 305.7449
PotEng = -3900.9021 E_bond = 1.5027 E_angle = 1.3677
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8407
E_coul = 27051.9313 E_long = -31693.5445 Press = 248.0902
Volume = 11012.5468
---------------- Step 1135000 ----- CPU = 6173.5991 (sec) ----------------
TotEng = -3375.7369 KinEng = 617.5565 Temp = 286.1566
PotEng = -3993.2933 E_bond = 1.5135 E_angle = 0.9208
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.6894
E_coul = 26913.0916 E_long = -31697.5087 Press = 867.3764
Volume = 10642.2709
---------------- Step 1140000 ----- CPU = 6201.1020 (sec) ----------------
TotEng = -3376.0502 KinEng = 627.3341 Temp = 290.6873
PotEng = -4003.3843 E_bond = 0.6092 E_angle = 1.4592
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0354
E_coul = 26952.6050 E_long = -31696.0932 Press = -319.0859
Volume = 10859.0237
---------------- Step 1145000 ----- CPU = 6228.2581 (sec) ----------------
TotEng = -3304.6743 KinEng = 641.8643 Temp = 297.4201
PotEng = -3946.5386 E_bond = 0.6666 E_angle = 0.4645
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.4155
E_coul = 26983.1563 E_long = -31692.2415 Press = 598.2008
Volume = 10917.8041
---------------- Step 1150000 ----- CPU = 6255.7613 (sec) ----------------
TotEng = -3297.5103 KinEng = 632.3970 Temp = 293.0332
PotEng = -3929.9072 E_bond = 1.8131 E_angle = 1.0486
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0442
E_coul = 27010.8459 E_long = -31694.6590 Press = 256.3287
Volume = 11027.2262
---------------- Step 1155000 ----- CPU = 6283.5538 (sec) ----------------
TotEng = -3315.3667 KinEng = 628.3157 Temp = 291.1421
PotEng = -3943.6824 E_bond = 1.3123 E_angle = 1.7312
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3185
E_coul = 26991.3847 E_long = -31693.4292 Press = 448.3079
Volume = 10915.4752
---------------- Step 1160000 ----- CPU = 6310.5913 (sec) ----------------
TotEng = -3300.5873 KinEng = 650.4501 Temp = 301.3985
PotEng = -3951.0374 E_bond = 0.6260 E_angle = 1.3427
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1325
E_coul = 26984.0583 E_long = -31696.1970 Press = 190.8053
Volume = 10987.6334
---------------- Step 1165000 ----- CPU = 6338.0171 (sec) ----------------
TotEng = -3273.5977 KinEng = 644.6462 Temp = 298.7092
PotEng = -3918.2439 E_bond = 0.6685 E_angle = 1.0933
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3362
E_coul = 27031.5415 E_long = -31693.8833 Press = -345.1881
Volume = 11187.9818
---------------- Step 1170000 ----- CPU = 6365.3917 (sec) ----------------
TotEng = -3308.3642 KinEng = 625.0951 Temp = 289.6498
PotEng = -3933.4593 E_bond = 1.0713 E_angle = 1.1871
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.4167
E_coul = 26970.4844 E_long = -31691.6188 Press = 706.7337
Volume = 11261.9859
---------------- Step 1175000 ----- CPU = 6392.5152 (sec) ----------------
TotEng = -3302.6498 KinEng = 632.9887 Temp = 293.3074
PotEng = -3935.6385 E_bond = 1.1297 E_angle = 1.4175
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.3090
E_coul = 27062.0354 E_long = -31697.5301 Press = -1230.2302
Volume = 11363.0202
---------------- Step 1180000 ----- CPU = 6419.8531 (sec) ----------------
TotEng = -3308.7158 KinEng = 620.1626 Temp = 287.3642
PotEng = -3928.8784 E_bond = 0.9493 E_angle = 0.6295
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0858
E_coul = 27019.3739 E_long = -31696.9169 Press = 95.1147
Volume = 10949.6017
---------------- Step 1185000 ----- CPU = 6446.9492 (sec) ----------------
TotEng = -3352.2289 KinEng = 616.6951 Temp = 285.7575
PotEng = -3968.9240 E_bond = 0.5251 E_angle = 1.0609
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2099
E_coul = 26974.8810 E_long = -31695.6009 Press = -23.4530
Volume = 11088.3933
---------------- Step 1190000 ----- CPU = 6474.2577 (sec) ----------------
TotEng = -3339.9325 KinEng = 654.4149 Temp = 303.2357
PotEng = -3994.3473 E_bond = 1.0102 E_angle = 0.9210
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4230
E_coul = 26967.0692 E_long = -31694.7708 Press = -807.0512
Volume = 11022.0607
---------------- Step 1195000 ----- CPU = 6501.7561 (sec) ----------------
TotEng = -3337.9707 KinEng = 616.0344 Temp = 285.4513
PotEng = -3954.0051 E_bond = 1.4417 E_angle = 1.7868
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.1733
E_coul = 27026.4716 E_long = -31695.8785 Press = -1032.0712
Volume = 11187.4679
adapt lambda = 0.4 q1 = -0.096 q2 = 0.024
---------------- Step 1200000 ----- CPU = 6528.7647 (sec) ----------------
TotEng = -3295.5942 KinEng = 647.9350 Temp = 300.2331
PotEng = -3943.5292 E_bond = 0.9713 E_angle = 1.9338
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0100
E_coul = 27003.6963 E_long = -31695.1407 Press = -214.3906
Volume = 11054.8027
---------------- Step 1205000 ----- CPU = 6554.3224 (sec) ----------------
TotEng = -3324.1367 KinEng = 641.7418 Temp = 297.3634
PotEng = -3965.8784 E_bond = 1.6221 E_angle = 1.3727
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.7596
E_coul = 27004.7309 E_long = -31693.3638 Press = -712.9115
Volume = 10914.0572
---------------- Step 1210000 ----- CPU = 6579.9551 (sec) ----------------
TotEng = -3312.5056 KinEng = 612.7555 Temp = 283.9320
PotEng = -3925.2612 E_bond = 0.6794 E_angle = 3.0039
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.4074
E_coul = 26993.2093 E_long = -31692.5612 Press = 374.9037
Volume = 11082.4131
---------------- Step 1215000 ----- CPU = 6605.8829 (sec) ----------------
TotEng = -3340.3554 KinEng = 632.4787 Temp = 293.0711
PotEng = -3972.8341 E_bond = 1.1370 E_angle = 0.9645
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4382
E_coul = 26961.2427 E_long = -31692.6166 Press = -30.0350
Volume = 10941.0708
---------------- Step 1220000 ----- CPU = 6631.2744 (sec) ----------------
TotEng = -3270.9061 KinEng = 653.6911 Temp = 302.9003
PotEng = -3924.5972 E_bond = 1.6036 E_angle = 0.9444
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.9982
E_coul = 27053.1843 E_long = -31696.3277 Press = -66.0629
Volume = 10819.1004
---------------- Step 1225000 ----- CPU = 6659.1838 (sec) ----------------
TotEng = -3284.9256 KinEng = 691.4105 Temp = 320.3783
PotEng = -3976.3360 E_bond = 2.4525 E_angle = 0.9617
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.1953
E_coul = 27003.5796 E_long = -31694.5252 Press = -727.4574
Volume = 11118.5882
---------------- Step 1230000 ----- CPU = 6686.8111 (sec) ----------------
TotEng = -3278.9850 KinEng = 653.7960 Temp = 302.9489
PotEng = -3932.7810 E_bond = 1.0215 E_angle = 2.4012
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7405
E_coul = 27019.7768 E_long = -31693.7209 Press = 176.4167
Volume = 10917.8999
---------------- Step 1235000 ----- CPU = 6714.7556 (sec) ----------------
TotEng = -3419.9559 KinEng = 605.2446 Temp = 280.4517
PotEng = -4025.2005 E_bond = 1.4280 E_angle = 1.1325
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.9889
E_coul = 26870.8987 E_long = -31697.6487 Press = 345.9186
Volume = 10996.7947
---------------- Step 1240000 ----- CPU = 6741.6368 (sec) ----------------
TotEng = -3280.6917 KinEng = 643.6406 Temp = 298.2432
PotEng = -3924.3322 E_bond = 0.4170 E_angle = 1.8755
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.8067
E_coul = 27068.7886 E_long = -31693.2200 Press = -943.4803
Volume = 11242.8171
---------------- Step 1245000 ----- CPU = 6769.0459 (sec) ----------------
TotEng = -3293.7874 KinEng = 656.4953 Temp = 304.1997
PotEng = -3950.2826 E_bond = 1.6825 E_angle = 1.5404
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.9164
E_coul = 27021.4165 E_long = -31692.8384 Press = -698.6331
Volume = 11030.9131
---------------- Step 1250000 ----- CPU = 6795.8994 (sec) ----------------
TotEng = -3355.5233 KinEng = 597.8811 Temp = 277.0397
PotEng = -3953.4044 E_bond = 1.6089 E_angle = 0.7247
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9944
E_coul = 27015.3194 E_long = -31693.0518 Press = -843.6322
Volume = 10999.6028
---------------- Step 1255000 ----- CPU = 6823.2885 (sec) ----------------
TotEng = -3260.4025 KinEng = 664.1319 Temp = 307.7382
PotEng = -3924.5344 E_bond = 0.7485 E_angle = 0.9805
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.0592
E_coul = 27088.8463 E_long = -31695.1689 Press = -1210.8557
Volume = 11237.3299
---------------- Step 1260000 ----- CPU = 6850.4530 (sec) ----------------
TotEng = -3313.7507 KinEng = 627.7086 Temp = 290.8608
PotEng = -3941.4593 E_bond = 0.4546 E_angle = 1.8562
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5744
E_coul = 26976.6190 E_long = -31693.9634 Press = 521.1832
Volume = 11088.3510
---------------- Step 1265000 ----- CPU = 6877.1309 (sec) ----------------
TotEng = -3295.0011 KinEng = 621.7572 Temp = 288.1031
PotEng = -3916.7583 E_bond = 1.2761 E_angle = 0.8649
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4281
E_coul = 27032.1338 E_long = -31693.4612 Press = 290.0465
Volume = 10853.5576
---------------- Step 1270000 ----- CPU = 6904.6051 (sec) ----------------
TotEng = -3303.3014 KinEng = 640.3845 Temp = 296.7344
PotEng = -3943.6858 E_bond = 2.0167 E_angle = 1.7360
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.9548
E_coul = 26986.6642 E_long = -31695.0575 Press = 52.5030
Volume = 11128.4356
---------------- Step 1275000 ----- CPU = 6931.6388 (sec) ----------------
TotEng = -3353.2641 KinEng = 655.0301 Temp = 303.5208
PotEng = -4008.2942 E_bond = 0.9021 E_angle = 1.3954
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8469
E_coul = 26939.8834 E_long = -31694.3220 Press = -406.1904
Volume = 11029.2542
---------------- Step 1280000 ----- CPU = 6959.6225 (sec) ----------------
TotEng = -3246.9852 KinEng = 683.9952 Temp = 316.9423
PotEng = -3930.9804 E_bond = 0.8851 E_angle = 1.5426
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.1175
E_coul = 27053.8645 E_long = -31696.3901 Press = -543.4241
Volume = 11068.4996
---------------- Step 1285000 ----- CPU = 6987.1009 (sec) ----------------
TotEng = -3303.5263 KinEng = 629.6011 Temp = 291.7377
PotEng = -3933.1274 E_bond = 0.4340 E_angle = 1.2733
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3393
E_coul = 27009.0863 E_long = -31695.2602 Press = -30.5789
Volume = 10997.6611
---------------- Step 1290000 ----- CPU = 7014.6169 (sec) ----------------
TotEng = -3264.9354 KinEng = 661.2412 Temp = 306.3988
PotEng = -3926.1766 E_bond = 1.5981 E_angle = 0.6203
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.1011
E_coul = 27053.9228 E_long = -31694.4189 Press = -274.3003
Volume = 11026.1400
---------------- Step 1295000 ----- CPU = 7042.0807 (sec) ----------------
TotEng = -3322.5074 KinEng = 649.9036 Temp = 301.1453
PotEng = -3972.4109 E_bond = 1.7822 E_angle = 0.8483
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6467
E_coul = 26995.3411 E_long = -31694.0293 Press = -195.1350
Volume = 10796.9469
adapt lambda = 0.35 q1 = -0.084 q2 = 0.021
---------------- Step 1300000 ----- CPU = 7069.4342 (sec) ----------------
TotEng = -3274.9630 KinEng = 621.2636 Temp = 287.8744
PotEng = -3896.2266 E_bond = 1.5342 E_angle = 1.2535
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6945
E_coul = 27029.2485 E_long = -31695.9573 Press = 1227.7737
Volume = 10799.7557
---------------- Step 1305000 ----- CPU = 7095.0565 (sec) ----------------
TotEng = -3268.4980 KinEng = 672.2952 Temp = 311.5209
PotEng = -3940.7932 E_bond = 1.4408 E_angle = 0.5905
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3806
E_coul = 27015.8279 E_long = -31694.0330 Press = -178.5521
Volume = 10960.2594
---------------- Step 1310000 ----- CPU = 7120.4278 (sec) ----------------
TotEng = -3328.2740 KinEng = 619.5751 Temp = 287.0920
PotEng = -3947.8491 E_bond = 0.9542 E_angle = 0.8871
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 833.9312
E_coul = 26910.4210 E_long = -31694.0425 Press = 1326.5599
Volume = 11177.1719
---------------- Step 1315000 ----- CPU = 7146.3194 (sec) ----------------
TotEng = -3247.7815 KinEng = 667.8363 Temp = 309.4547
PotEng = -3915.6177 E_bond = 1.8061 E_angle = 1.4636
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0878
E_coul = 27036.6809 E_long = -31690.6561 Press = 117.3163
Volume = 11093.4622
---------------- Step 1320000 ----- CPU = 7171.5547 (sec) ----------------
TotEng = -3304.6089 KinEng = 649.6170 Temp = 301.0125
PotEng = -3954.2258 E_bond = 0.7435 E_angle = 1.5309
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6273
E_coul = 26987.4053 E_long = -31693.5328 Press = 457.7895
Volume = 10825.4905
---------------- Step 1325000 ----- CPU = 7199.1313 (sec) ----------------
TotEng = -3270.5683 KinEng = 668.3207 Temp = 309.6792
PotEng = -3938.8890 E_bond = 1.1369 E_angle = 1.0195
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.7326
E_coul = 26975.2692 E_long = -31695.0474 Press = 334.1459
Volume = 11107.9763
---------------- Step 1330000 ----- CPU = 7225.8619 (sec) ----------------
TotEng = -3310.4611 KinEng = 669.0881 Temp = 310.0348
PotEng = -3979.5491 E_bond = 1.9371 E_angle = 0.7656
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.9832
E_coul = 26906.9857 E_long = -31696.2208 Press = 1098.5915
Volume = 10844.1859
---------------- Step 1335000 ----- CPU = 7253.9041 (sec) ----------------
TotEng = -3312.9310 KinEng = 656.9158 Temp = 304.3945
PotEng = -3969.8468 E_bond = 1.5136 E_angle = 1.4045
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.2314
E_coul = 26971.8749 E_long = -31695.8712 Press = -19.2273
Volume = 10911.7585
---------------- Step 1340000 ----- CPU = 7281.2292 (sec) ----------------
TotEng = -3203.9697 KinEng = 691.9806 Temp = 320.6425
PotEng = -3895.9503 E_bond = 0.6994 E_angle = 1.0775
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.0551
E_coul = 27092.5336 E_long = -31695.3160 Press = 8.2418
Volume = 10911.4785
---------------- Step 1345000 ----- CPU = 7308.7419 (sec) ----------------
TotEng = -3318.6890 KinEng = 643.2757 Temp = 298.0741
PotEng = -3961.9647 E_bond = 1.0929 E_angle = 1.7694
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6037
E_coul = 27025.9322 E_long = -31693.3628 Press = -767.5962
Volume = 10922.8497
---------------- Step 1350000 ----- CPU = 7336.0204 (sec) ----------------
TotEng = -3319.1686 KinEng = 641.5486 Temp = 297.2738
PotEng = -3960.7172 E_bond = 1.9280 E_angle = 0.5485
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.7153
E_coul = 26937.5557 E_long = -31692.4646 Press = 534.8949
Volume = 11249.9261
---------------- Step 1355000 ----- CPU = 7363.3713 (sec) ----------------
TotEng = -3326.8623 KinEng = 643.9839 Temp = 298.4023
PotEng = -3970.8462 E_bond = 0.9183 E_angle = 1.2364
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7897
E_coul = 26934.1639 E_long = -31694.9545 Press = 1295.7170
Volume = 10685.6504
---------------- Step 1360000 ----- CPU = 7390.2555 (sec) ----------------
TotEng = -3253.7441 KinEng = 661.7183 Temp = 306.6199
PotEng = -3915.4624 E_bond = 0.4821 E_angle = 2.7372
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5525
E_coul = 27070.8839 E_long = -31694.1181 Press = -253.2631
Volume = 10829.6387
---------------- Step 1365000 ----- CPU = 7417.4512 (sec) ----------------
TotEng = -3352.1309 KinEng = 631.8040 Temp = 292.7585
PotEng = -3983.9348 E_bond = 0.6810 E_angle = 0.7494
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1812
E_coul = 26982.7851 E_long = -31692.3315 Press = -406.1924
Volume = 10782.7350
---------------- Step 1370000 ----- CPU = 7445.1208 (sec) ----------------
TotEng = -3348.7437 KinEng = 637.0426 Temp = 295.1859
PotEng = -3985.7863 E_bond = 1.8737 E_angle = 0.8366
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9252
E_coul = 26948.4174 E_long = -31693.8393 Press = -166.6027
Volume = 11054.0288
---------------- Step 1375000 ----- CPU = 7472.6061 (sec) ----------------
TotEng = -3263.4059 KinEng = 678.7617 Temp = 314.5172
PotEng = -3942.1676 E_bond = 0.2911 E_angle = 1.8886
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7966
E_coul = 26999.9353 E_long = -31693.0792 Press = 124.3903
Volume = 11087.9299
---------------- Step 1380000 ----- CPU = 7499.4668 (sec) ----------------
TotEng = -3283.5066 KinEng = 657.7417 Temp = 304.7772
PotEng = -3941.2484 E_bond = 0.9340 E_angle = 0.6743
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5632
E_coul = 26997.2635 E_long = -31695.6834 Press = -96.5252
Volume = 11157.4291
---------------- Step 1385000 ----- CPU = 7526.8484 (sec) ----------------
TotEng = -3266.3039 KinEng = 659.4103 Temp = 305.5504
PotEng = -3925.7142 E_bond = 1.5770 E_angle = 0.4993
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.2188
E_coul = 27038.6245 E_long = -31691.6339 Press = -474.3327
Volume = 11145.4038
---------------- Step 1390000 ----- CPU = 7555.0972 (sec) ----------------
TotEng = -3305.0745 KinEng = 682.1547 Temp = 316.0895
PotEng = -3987.2292 E_bond = 1.1771 E_angle = 2.5019
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.2406
E_coul = 26918.7893 E_long = -31691.9382 Press = 329.1179
Volume = 11052.6588
---------------- Step 1395000 ----- CPU = 7582.2081 (sec) ----------------
TotEng = -3344.0018 KinEng = 631.3999 Temp = 292.5713
PotEng = -3975.4018 E_bond = 1.5276 E_angle = 1.8097
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9535
E_coul = 26969.1757 E_long = -31693.8683 Press = -171.8782
Volume = 10997.6565
adapt lambda = 0.3 q1 = -0.072 q2 = 0.018
---------------- Step 1400000 ----- CPU = 7609.1362 (sec) ----------------
TotEng = -3285.5450 KinEng = 648.2703 Temp = 300.3885
PotEng = -3933.8153 E_bond = 1.7913 E_angle = 1.0400
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1581
E_coul = 27059.7082 E_long = -31693.5129 Press = -1012.2235
Volume = 11136.3065
---------------- Step 1405000 ----- CPU = 7635.1799 (sec) ----------------
TotEng = -3349.3191 KinEng = 627.7956 Temp = 290.9011
PotEng = -3977.1148 E_bond = 1.8339 E_angle = 1.0385
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.5984
E_coul = 26979.1248 E_long = -31695.7104 Press = -483.6955
Volume = 10987.4492
---------------- Step 1410000 ----- CPU = 7660.9112 (sec) ----------------
TotEng = -3311.6797 KinEng = 645.0790 Temp = 298.9097
PotEng = -3956.7587 E_bond = 1.4761 E_angle = 0.9880
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.7525
E_coul = 26959.7401 E_long = -31692.7154 Press = 1003.2311
Volume = 10661.4471
---------------- Step 1415000 ----- CPU = 7686.9275 (sec) ----------------
TotEng = -3271.1534 KinEng = 667.5977 Temp = 309.3442
PotEng = -3938.7511 E_bond = 0.3691 E_angle = 0.4920
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.6789
E_coul = 26966.8912 E_long = -31691.1823 Press = 946.9302
Volume = 10977.5509
---------------- Step 1420000 ----- CPU = 7712.3087 (sec) ----------------
TotEng = -3340.9367 KinEng = 646.1181 Temp = 299.3912
PotEng = -3987.0548 E_bond = 1.2612 E_angle = 1.4588
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.8760
E_coul = 26884.3948 E_long = -31695.0456 Press = 1492.1162
Volume = 10796.0263
---------------- Step 1425000 ----- CPU = 7739.6253 (sec) ----------------
TotEng = -3322.8355 KinEng = 677.1751 Temp = 313.7821
PotEng = -4000.0105 E_bond = 1.3728 E_angle = 1.5880
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.6057
E_coul = 26886.2696 E_long = -31695.8467 Press = 539.0971
Volume = 11158.3902
---------------- Step 1430000 ----- CPU = 7766.4863 (sec) ----------------
TotEng = -3285.0002 KinEng = 684.4486 Temp = 317.1524
PotEng = -3969.4487 E_bond = 0.2693 E_angle = 0.8036
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5333
E_coul = 26977.3801 E_long = -31696.4350 Press = -55.4991
Volume = 10958.3502
---------------- Step 1435000 ----- CPU = 7793.6904 (sec) ----------------
TotEng = -3286.9030 KinEng = 676.2000 Temp = 313.3303
PotEng = -3963.1031 E_bond = 0.3624 E_angle = 0.3994
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.4827
E_coul = 26925.5061 E_long = -31691.8536 Press = 1522.9143
Volume = 10790.3346
---------------- Step 1440000 ----- CPU = 7820.9068 (sec) ----------------
TotEng = -3331.6040 KinEng = 654.0133 Temp = 303.0496
PotEng = -3985.6173 E_bond = 0.8120 E_angle = 2.2838
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6788
E_coul = 26936.8622 E_long = -31695.2541 Press = 244.2123
Volume = 10949.5152
---------------- Step 1445000 ----- CPU = 7848.6596 (sec) ----------------
TotEng = -3297.9548 KinEng = 665.2912 Temp = 308.2754
PotEng = -3963.2460 E_bond = 1.1938 E_angle = 1.0882
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3868
E_coul = 26983.6187 E_long = -31694.5336 Press = -90.5233
Volume = 11065.7085
---------------- Step 1450000 ----- CPU = 7876.1396 (sec) ----------------
TotEng = -3323.8666 KinEng = 619.1597 Temp = 286.8995
PotEng = -3943.0263 E_bond = 0.7421 E_angle = 2.2701
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.8099
E_coul = 26959.7479 E_long = -31696.5962 Press = 1401.6708
Volume = 10643.0607
---------------- Step 1455000 ----- CPU = 7903.5179 (sec) ----------------
TotEng = -3306.9225 KinEng = 629.0447 Temp = 291.4799
PotEng = -3935.9673 E_bond = 2.8365 E_angle = 0.9752
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.6356
E_coul = 27044.0856 E_long = -31694.5001 Press = -830.5730
Volume = 11270.2852
---------------- Step 1460000 ----- CPU = 7930.9711 (sec) ----------------
TotEng = -3322.4348 KinEng = 612.5377 Temp = 283.8311
PotEng = -3934.9726 E_bond = 0.7906 E_angle = 2.5112
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.9638
E_coul = 27044.9342 E_long = -31695.1723 Press = -927.7733
Volume = 11084.2787
---------------- Step 1465000 ----- CPU = 7958.1856 (sec) ----------------
TotEng = -3348.0064 KinEng = 655.2591 Temp = 303.6269
PotEng = -4003.2655 E_bond = 0.1371 E_angle = 0.5581
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3819
E_coul = 26960.7050 E_long = -31695.0476 Press = -1042.8363
Volume = 11174.0508
---------------- Step 1470000 ----- CPU = 7985.1550 (sec) ----------------
TotEng = -3328.0812 KinEng = 661.6457 Temp = 306.5862
PotEng = -3989.7269 E_bond = 0.6171 E_angle = 1.4051
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 832.8967
E_coul = 26871.4912 E_long = -31696.1370 Press = 1676.8322
Volume = 10855.8109
---------------- Step 1475000 ----- CPU = 8013.1658 (sec) ----------------
TotEng = -3363.7013 KinEng = 639.9173 Temp = 296.5179
PotEng = -4003.6186 E_bond = 1.2076 E_angle = 0.5484
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9632
E_coul = 26950.9431 E_long = -31695.2809 Press = -603.7291
Volume = 10926.0037
---------------- Step 1480000 ----- CPU = 8040.2825 (sec) ----------------
TotEng = -3349.2264 KinEng = 628.0270 Temp = 291.0084
PotEng = -3977.2535 E_bond = 1.1924 E_angle = 0.9478
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.5648
E_coul = 26895.3842 E_long = -31694.3427 Press = 1638.9668
Volume = 10794.3286
---------------- Step 1485000 ----- CPU = 8067.3442 (sec) ----------------
TotEng = -3335.7594 KinEng = 618.3992 Temp = 286.5471
PotEng = -3954.1585 E_bond = 1.2735 E_angle = 1.6961
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.5858
E_coul = 26951.3481 E_long = -31692.0620 Press = 439.2087
Volume = 11156.0859
---------------- Step 1490000 ----- CPU = 8094.3996 (sec) ----------------
TotEng = -3332.0572 KinEng = 637.4438 Temp = 295.3718
PotEng = -3969.5010 E_bond = 2.2634 E_angle = 1.9530
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.6903
E_coul = 26994.8033 E_long = -31696.2110 Press = -380.1469
Volume = 10872.4872
---------------- Step 1495000 ----- CPU = 8122.1505 (sec) ----------------
TotEng = -3262.9741 KinEng = 655.6830 Temp = 303.8233
PotEng = -3918.6571 E_bond = 0.1459 E_angle = 1.3941
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.6193
E_coul = 27068.3139 E_long = -31695.1303 Press = 33.0993
Volume = 10708.9018
adapt lambda = 0.25 q1 = -0.06 q2 = 0.015
---------------- Step 1500000 ----- CPU = 8150.3310 (sec) ----------------
TotEng = -3325.4073 KinEng = 630.4749 Temp = 292.1426
PotEng = -3955.8821 E_bond = 0.5413 E_angle = 1.4966
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.6882
E_coul = 27030.1949 E_long = -31692.8031 Press = -849.6389
Volume = 10879.8517
---------------- Step 1505000 ----- CPU = 8175.6880 (sec) ----------------
TotEng = -3277.4714 KinEng = 654.5937 Temp = 303.3186
PotEng = -3932.0651 E_bond = 1.2305 E_angle = 2.1146
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0427
E_coul = 27022.8086 E_long = -31693.2615 Press = 206.8458
Volume = 10902.4895
---------------- Step 1510000 ----- CPU = 8201.5251 (sec) ----------------
TotEng = -3278.1861 KinEng = 665.3774 Temp = 308.3154
PotEng = -3943.5635 E_bond = 0.9944 E_angle = 1.4733
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.3321
E_coul = 26999.1833 E_long = -31692.5466 Press = 53.9746
Volume = 10828.6133
---------------- Step 1515000 ----- CPU = 8227.4348 (sec) ----------------
TotEng = -3333.2820 KinEng = 659.7864 Temp = 305.7247
PotEng = -3993.0684 E_bond = 0.5963 E_angle = 1.6998
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9952
E_coul = 26952.8461 E_long = -31695.2059 Press = -78.1426
Volume = 10738.4422
---------------- Step 1520000 ----- CPU = 8252.9661 (sec) ----------------
TotEng = -3356.3053 KinEng = 657.5225 Temp = 304.6757
PotEng = -4013.8278 E_bond = 0.6866 E_angle = 1.5111
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.6470
E_coul = 26871.5268 E_long = -31694.1994 Press = 783.8902
Volume = 10993.6730
---------------- Step 1525000 ----- CPU = 8280.3658 (sec) ----------------
TotEng = -3287.6951 KinEng = 660.1651 Temp = 305.9002
PotEng = -3947.8602 E_bond = 0.7354 E_angle = 0.7142
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.2280
E_coul = 27062.7218 E_long = -31696.2596 Press = -1107.6557
Volume = 10943.7564
---------------- Step 1530000 ----- CPU = 8307.8286 (sec) ----------------
TotEng = -3256.0973 KinEng = 653.1340 Temp = 302.6422
PotEng = -3909.2313 E_bond = 0.6984 E_angle = 2.0919
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.7701
E_coul = 26981.1946 E_long = -31688.9863 Press = 1313.1927
Volume = 10947.4266
---------------- Step 1535000 ----- CPU = 8334.9914 (sec) ----------------
TotEng = -3344.8902 KinEng = 655.0063 Temp = 303.5097
PotEng = -3999.8965 E_bond = 1.7332 E_angle = 2.3257
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8141
E_coul = 26948.8069 E_long = -31693.5765 Press = -806.7972
Volume = 11188.8809
---------------- Step 1540000 ----- CPU = 8362.6183 (sec) ----------------
TotEng = -3275.9071 KinEng = 652.1651 Temp = 302.1932
PotEng = -3928.0722 E_bond = 0.1318 E_angle = 1.0173
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5136
E_coul = 27013.7053 E_long = -31695.4402 Press = -43.4400
Volume = 11246.3278
---------------- Step 1545000 ----- CPU = 8389.9742 (sec) ----------------
TotEng = -3354.8450 KinEng = 665.4867 Temp = 308.3660
PotEng = -4020.3316 E_bond = 1.5260 E_angle = 1.9060
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.6319
E_coul = 26910.3209 E_long = -31696.7164 Press = 152.6087
Volume = 10786.4722
---------------- Step 1550000 ----- CPU = 8417.2320 (sec) ----------------
TotEng = -3320.3627 KinEng = 634.5305 Temp = 294.0219
PotEng = -3954.8932 E_bond = 0.7235 E_angle = 1.1898
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6052
E_coul = 26996.8638 E_long = -31692.2755 Press = -505.9203
Volume = 11083.7917
---------------- Step 1555000 ----- CPU = 8444.9389 (sec) ----------------
TotEng = -3339.8810 KinEng = 648.1677 Temp = 300.3409
PotEng = -3988.0487 E_bond = 0.6038 E_angle = 1.9649
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.0996
E_coul = 26899.3137 E_long = -31697.0308 Press = 776.1330
Volume = 10976.4005
---------------- Step 1560000 ----- CPU = 8472.3354 (sec) ----------------
TotEng = -3321.7657 KinEng = 647.7661 Temp = 300.1548
PotEng = -3969.5318 E_bond = 1.3673 E_angle = 0.7203
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2523
E_coul = 26942.4503 E_long = -31694.3220 Press = 327.3877
Volume = 10916.5363
---------------- Step 1565000 ----- CPU = 8500.4710 (sec) ----------------
TotEng = -3277.9640 KinEng = 657.6301 Temp = 304.7255
PotEng = -3935.5940 E_bond = 1.0431 E_angle = 1.1382
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.9414
E_coul = 27067.5406 E_long = -31695.2573 Press = -586.5674
Volume = 10855.5984
---------------- Step 1570000 ----- CPU = 8528.4703 (sec) ----------------
TotEng = -3289.4433 KinEng = 661.8997 Temp = 306.7039
PotEng = -3951.3430 E_bond = 1.2116 E_angle = 0.8559
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.6083
E_coul = 27033.6330 E_long = -31694.6517 Press = -453.1678
Volume = 10865.4974
---------------- Step 1575000 ----- CPU = 8556.0025 (sec) ----------------
TotEng = -3290.3077 KinEng = 664.9931 Temp = 308.1373
PotEng = -3955.3008 E_bond = 0.3308 E_angle = 1.4449
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4044
E_coul = 27009.7734 E_long = -31693.2543 Press = -317.1263
Volume = 10869.9991
---------------- Step 1580000 ----- CPU = 8583.6837 (sec) ----------------
TotEng = -3269.8667 KinEng = 639.3209 Temp = 296.2416
PotEng = -3909.1876 E_bond = 1.6929 E_angle = 1.3154
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.8130
E_coul = 27060.9662 E_long = -31693.9751 Press = 93.1817
Volume = 10755.9403
---------------- Step 1585000 ----- CPU = 8611.3949 (sec) ----------------
TotEng = -3233.6231 KinEng = 660.3608 Temp = 305.9908
PotEng = -3893.9839 E_bond = 0.6758 E_angle = 0.7793
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.8764
E_coul = 27063.0147 E_long = -31691.3300 Press = 307.7101
Volume = 11003.8004
---------------- Step 1590000 ----- CPU = 8639.2743 (sec) ----------------
TotEng = -3274.2887 KinEng = 642.1472 Temp = 297.5512
PotEng = -3916.4359 E_bond = 1.1433 E_angle = 1.6913
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.5291
E_coul = 27051.6263 E_long = -31694.4258 Press = -95.5783
Volume = 10921.6528
---------------- Step 1595000 ----- CPU = 8666.7473 (sec) ----------------
TotEng = -3300.2658 KinEng = 669.5008 Temp = 310.2260
PotEng = -3969.7666 E_bond = 0.9152 E_angle = 1.4235
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8281
E_coul = 26957.9340 E_long = -31695.8674 Press = -155.2841
Volume = 11220.2433
adapt lambda = 0.2 q1 = -0.048 q2 = 0.012
---------------- Step 1600000 ----- CPU = 8694.4217 (sec) ----------------
TotEng = -3282.0182 KinEng = 641.7168 Temp = 297.3518
PotEng = -3923.7349 E_bond = 1.1138 E_angle = 1.8556
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.0489
E_coul = 27045.0825 E_long = -31691.8356 Press = -489.4236
Volume = 11092.3396
---------------- Step 1605000 ----- CPU = 8720.1881 (sec) ----------------
TotEng = -3254.1644 KinEng = 643.1087 Temp = 297.9967
PotEng = -3897.2732 E_bond = 0.5198 E_angle = 1.8385
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5296
E_coul = 27092.9680 E_long = -31694.1291 Press = -269.1667
Volume = 10779.0919
---------------- Step 1610000 ----- CPU = 8746.7807 (sec) ----------------
TotEng = -3302.8179 KinEng = 649.4510 Temp = 300.9356
PotEng = -3952.2689 E_bond = 0.7913 E_angle = 0.5780
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.0380
E_coul = 27038.6210 E_long = -31691.2972 Press = -941.9553
Volume = 10753.7528
---------------- Step 1615000 ----- CPU = 8772.5384 (sec) ----------------
TotEng = -3300.7269 KinEng = 631.9016 Temp = 292.8037
PotEng = -3932.6285 E_bond = 1.5734 E_angle = 1.0235
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.9958
E_coul = 27080.9387 E_long = -31696.1599 Press = -709.9846
Volume = 10796.8348
---------------- Step 1620000 ----- CPU = 8799.2229 (sec) ----------------
TotEng = -3316.0768 KinEng = 668.0686 Temp = 309.5624
PotEng = -3984.1453 E_bond = 0.9456 E_angle = 1.6258
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5487
E_coul = 26925.9483 E_long = -31695.2137 Press = 626.9706
Volume = 10810.4393
---------------- Step 1625000 ----- CPU = 8826.7323 (sec) ----------------
TotEng = -3342.7688 KinEng = 656.4512 Temp = 304.1792
PotEng = -3999.2200 E_bond = 1.1784 E_angle = 0.9931
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8643
E_coul = 26935.4661 E_long = -31692.7219 Press = -66.9268
Volume = 10826.9779
---------------- Step 1630000 ----- CPU = 8854.1267 (sec) ----------------
TotEng = -3281.5441 KinEng = 631.3138 Temp = 292.5314
PotEng = -3912.8579 E_bond = 0.5436 E_angle = 0.6959
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4376
E_coul = 27046.0357 E_long = -31691.5707 Press = -228.8752
Volume = 11075.7036
---------------- Step 1635000 ----- CPU = 8881.7008 (sec) ----------------
TotEng = -3360.2866 KinEng = 634.3611 Temp = 293.9434
PotEng = -3994.6476 E_bond = 1.5110 E_angle = 1.6891
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2834
E_coul = 26922.2460 E_long = -31694.3771 Press = 685.3301
Volume = 10694.3640
---------------- Step 1640000 ----- CPU = 8909.7129 (sec) ----------------
TotEng = -3247.3076 KinEng = 664.8035 Temp = 308.0494
PotEng = -3912.1111 E_bond = 0.6803 E_angle = 1.4078
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6627
E_coul = 27067.9914 E_long = -31694.8533 Press = -339.4113
Volume = 11092.9365
---------------- Step 1645000 ----- CPU = 8938.3344 (sec) ----------------
TotEng = -3313.8224 KinEng = 621.4748 Temp = 287.9723
PotEng = -3935.2972 E_bond = 1.4286 E_angle = 1.7228
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9785
E_coul = 27051.2751 E_long = -31694.7022 Press = -698.4787
Volume = 10979.3235
---------------- Step 1650000 ----- CPU = 8966.1536 (sec) ----------------
TotEng = -3264.2893 KinEng = 621.8758 Temp = 288.1581
PotEng = -3886.1651 E_bond = 1.6386 E_angle = 1.3128
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.6751
E_coul = 27105.6943 E_long = -31693.4859 Press = -117.6650
Volume = 10868.6483
---------------- Step 1655000 ----- CPU = 8993.9601 (sec) ----------------
TotEng = -3350.7002 KinEng = 627.3520 Temp = 290.6956
PotEng = -3978.0522 E_bond = 1.0978 E_angle = 1.6634
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.5394
E_coul = 26903.8731 E_long = -31693.2259 Press = 1149.8018
Volume = 10767.7849
---------------- Step 1660000 ----- CPU = 9021.7979 (sec) ----------------
TotEng = -3300.8983 KinEng = 653.9268 Temp = 303.0095
PotEng = -3954.8251 E_bond = 0.5787 E_angle = 0.9436
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2698
E_coul = 26971.6868 E_long = -31694.3039 Press = 195.3979
Volume = 11111.2531
---------------- Step 1665000 ----- CPU = 9050.6004 (sec) ----------------
TotEng = -3317.7076 KinEng = 618.8083 Temp = 286.7367
PotEng = -3936.5159 E_bond = 2.1286 E_angle = 0.2539
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1898
E_coul = 27016.6783 E_long = -31694.7665 Press = 185.5275
Volume = 10821.7829
---------------- Step 1670000 ----- CPU = 9078.5947 (sec) ----------------
TotEng = -3275.4009 KinEng = 661.7956 Temp = 306.6557
PotEng = -3937.1965 E_bond = 0.1472 E_angle = 1.3350
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.4521
E_coul = 27081.2173 E_long = -31692.3481 Press = -1127.7718
Volume = 10952.1775
---------------- Step 1675000 ----- CPU = 9106.2439 (sec) ----------------
TotEng = -3253.7071 KinEng = 644.7644 Temp = 298.7639
PotEng = -3898.4715 E_bond = 1.5530 E_angle = 1.0108
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.1698
E_coul = 27072.4666 E_long = -31695.6717 Press = 531.9949
Volume = 10646.9652
---------------- Step 1680000 ----- CPU = 9133.7831 (sec) ----------------
TotEng = -3309.4192 KinEng = 648.4211 Temp = 300.4584
PotEng = -3957.8403 E_bond = 0.2980 E_angle = 1.3981
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7133
E_coul = 27020.9373 E_long = -31692.1870 Press = -894.1767
Volume = 10935.2317
---------------- Step 1685000 ----- CPU = 9161.1336 (sec) ----------------
TotEng = -3326.7692 KinEng = 616.1116 Temp = 285.4871
PotEng = -3942.8809 E_bond = 1.8164 E_angle = 1.0263
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.8149
E_coul = 26963.1055 E_long = -31695.6440 Press = 1003.2408
Volume = 10938.0382
---------------- Step 1690000 ----- CPU = 9188.5846 (sec) ----------------
TotEng = -3288.8058 KinEng = 629.5446 Temp = 291.7116
PotEng = -3918.3504 E_bond = 0.5300 E_angle = 0.7327
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6837
E_coul = 27020.1233 E_long = -31691.4201 Press = 725.9068
Volume = 10711.3875
---------------- Step 1695000 ----- CPU = 9216.4060 (sec) ----------------
TotEng = -3300.2155 KinEng = 659.4407 Temp = 305.5645
PotEng = -3959.6563 E_bond = 0.4229 E_angle = 0.7112
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2457
E_coul = 26968.9555 E_long = -31692.9916 Press = 332.6153
Volume = 10907.4769
adapt lambda = 0.15 q1 = -0.036 q2 = 0.009
---------------- Step 1700000 ----- CPU = 9243.9200 (sec) ----------------
TotEng = -3309.1481 KinEng = 652.7160 Temp = 302.4485
PotEng = -3961.8640 E_bond = 1.2241 E_angle = 1.1766
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4230
E_coul = 27005.0243 E_long = -31695.7120 Press = -38.4830
Volume = 10805.5542
---------------- Step 1705000 ----- CPU = 9269.7589 (sec) ----------------
TotEng = -3294.9945 KinEng = 637.9100 Temp = 295.5878
PotEng = -3932.9045 E_bond = 1.2484 E_angle = 0.7656
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.1756
E_coul = 27043.8591 E_long = -31692.9533 Press = -704.2546
Volume = 10962.0264
---------------- Step 1710000 ----- CPU = 9295.3176 (sec) ----------------
TotEng = -3321.9762 KinEng = 633.1118 Temp = 293.3645
PotEng = -3955.0880 E_bond = 0.6824 E_angle = 1.4965
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4353
E_coul = 26976.0699 E_long = -31693.7721 Press = 423.3486
Volume = 10820.5213
---------------- Step 1715000 ----- CPU = 9321.3980 (sec) ----------------
TotEng = -3300.0521 KinEng = 649.8249 Temp = 301.1088
PotEng = -3949.8770 E_bond = 1.0138 E_angle = 0.8087
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4958
E_coul = 27000.8518 E_long = -31694.0472 Press = 737.4936
Volume = 10569.7458
---------------- Step 1720000 ----- CPU = 9347.8896 (sec) ----------------
TotEng = -3355.7806 KinEng = 619.0312 Temp = 286.8400
PotEng = -3974.8118 E_bond = 1.1045 E_angle = 0.8439
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.7078
E_coul = 26948.9336 E_long = -31694.4017 Press = -120.5541
Volume = 11221.1150
---------------- Step 1725000 ----- CPU = 9374.8937 (sec) ----------------
TotEng = -3317.5418 KinEng = 654.4073 Temp = 303.2322
PotEng = -3971.9490 E_bond = 0.6315 E_angle = 1.2353
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.7287
E_coul = 26937.1858 E_long = -31691.7303 Press = 553.7391
Volume = 10940.5987
---------------- Step 1730000 ----- CPU = 9402.5626 (sec) ----------------
TotEng = -3272.4070 KinEng = 655.0617 Temp = 303.5354
PotEng = -3927.4686 E_bond = 1.7287 E_angle = 0.5403
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.1823
E_coul = 26986.0496 E_long = -31692.9695 Press = 1088.0923
Volume = 10838.7795
---------------- Step 1735000 ----- CPU = 9430.4645 (sec) ----------------
TotEng = -3304.3714 KinEng = 646.5847 Temp = 299.6074
PotEng = -3950.9561 E_bond = 0.5396 E_angle = 1.1586
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.3805
E_coul = 27054.6712 E_long = -31694.7061 Press = -1304.6824
Volume = 11151.8469
---------------- Step 1740000 ----- CPU = 9458.1483 (sec) ----------------
TotEng = -3241.2292 KinEng = 679.6538 Temp = 314.9306
PotEng = -3920.8830 E_bond = 0.8130 E_angle = 0.8125
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5916
E_coul = 27057.4829 E_long = -31693.5830 Press = -354.5453
Volume = 10990.5783
---------------- Step 1745000 ----- CPU = 9486.2430 (sec) ----------------
TotEng = -3273.2780 KinEng = 662.6984 Temp = 307.0740
PotEng = -3935.9763 E_bond = 1.1023 E_angle = 1.6597
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.4264
E_coul = 26999.2455 E_long = -31695.4103 Press = 294.3278
Volume = 11142.4575
---------------- Step 1750000 ----- CPU = 9514.1268 (sec) ----------------
TotEng = -3303.4260 KinEng = 668.9457 Temp = 309.9688
PotEng = -3972.3717 E_bond = 1.0004 E_angle = 0.8454
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.9453
E_coul = 26946.0620 E_long = -31694.2248 Press = 545.4658
Volume = 10933.1198
---------------- Step 1755000 ----- CPU = 9542.1166 (sec) ----------------
TotEng = -3300.9339 KinEng = 624.1870 Temp = 289.2290
PotEng = -3925.1209 E_bond = 1.4277 E_angle = 0.5380
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.9949
E_coul = 27047.2760 E_long = -31695.3574 Press = -312.8885
Volume = 10888.2599
---------------- Step 1760000 ----- CPU = 9570.2965 (sec) ----------------
TotEng = -3244.7322 KinEng = 672.0653 Temp = 311.4143
PotEng = -3916.7975 E_bond = 0.3596 E_angle = 0.4260
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 664.3163
E_coul = 27113.4642 E_long = -31695.3635 Press = -1094.2782
Volume = 10986.7235
---------------- Step 1765000 ----- CPU = 9597.6784 (sec) ----------------
TotEng = -3353.3926 KinEng = 631.1096 Temp = 292.4367
PotEng = -3984.5022 E_bond = 1.6256 E_angle = 1.0877
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.2594
E_coul = 26927.8180 E_long = -31692.2929 Press = 370.2214
Volume = 10980.1018
---------------- Step 1770000 ----- CPU = 9624.9979 (sec) ----------------
TotEng = -3259.7322 KinEng = 662.6865 Temp = 307.0685
PotEng = -3922.4187 E_bond = 0.1556 E_angle = 0.7784
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3951
E_coul = 27017.4288 E_long = -31692.1767 Press = 463.0255
Volume = 10871.8547
---------------- Step 1775000 ----- CPU = 9653.7777 (sec) ----------------
TotEng = -3317.4438 KinEng = 647.2289 Temp = 299.9059
PotEng = -3964.6727 E_bond = 1.6656 E_angle = 0.5574
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.0622
E_coul = 26977.0735 E_long = -31693.0314 Press = 222.9508
Volume = 10776.1018
---------------- Step 1780000 ----- CPU = 9681.4456 (sec) ----------------
TotEng = -3438.1042 KinEng = 581.2978 Temp = 269.3555
PotEng = -4019.4020 E_bond = 2.1546 E_angle = 0.3371
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.1081
E_coul = 26887.1902 E_long = -31694.1921 Press = -136.2600
Volume = 11100.8325
---------------- Step 1785000 ----- CPU = 9708.7042 (sec) ----------------
TotEng = -3399.5770 KinEng = 620.5203 Temp = 287.5300
PotEng = -4020.0973 E_bond = 1.5093 E_angle = 0.2467
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.2938
E_coul = 26892.0903 E_long = -31697.2374 Press = -351.1895
Volume = 11259.0041
---------------- Step 1790000 ----- CPU = 9736.0666 (sec) ----------------
TotEng = -3345.4048 KinEng = 629.3299 Temp = 291.6121
PotEng = -3974.7347 E_bond = 0.2266 E_angle = 1.2544
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.2166
E_coul = 26984.1513 E_long = -31696.5836 Press = -417.5990
Volume = 10897.4907
---------------- Step 1795000 ----- CPU = 9763.2131 (sec) ----------------
TotEng = -3391.3031 KinEng = 611.0670 Temp = 283.1496
PotEng = -4002.3701 E_bond = 0.6882 E_angle = 0.7071
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3859
E_coul = 26915.5976 E_long = -31696.7489 Press = -18.1320
Volume = 10980.6649
adapt lambda = 0.1 q1 = -0.024 q2 = 0.006
---------------- Step 1800000 ----- CPU = 9790.8026 (sec) ----------------
TotEng = -3347.0349 KinEng = 651.6845 Temp = 301.9705
PotEng = -3998.7194 E_bond = 0.6503 E_angle = 0.8473
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9263
E_coul = 26912.4400 E_long = -31696.5833 Press = 709.3748
Volume = 10839.0112
---------------- Step 1805000 ----- CPU = 9816.7793 (sec) ----------------
TotEng = -3309.6117 KinEng = 653.5042 Temp = 302.8137
PotEng = -3963.1159 E_bond = 0.8035 E_angle = 0.4594
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.4541
E_coul = 26932.9873 E_long = -31692.8202 Press = 1475.1309
Volume = 10657.5715
---------------- Step 1810000 ----- CPU = 9842.7107 (sec) ----------------
TotEng = -3270.4005 KinEng = 643.6039 Temp = 298.2262
PotEng = -3914.0045 E_bond = 0.9671 E_angle = 0.5689
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5501
E_coul = 27002.8067 E_long = -31692.8973 Press = 764.1031
Volume = 11026.0848
---------------- Step 1815000 ----- CPU = 9868.0941 (sec) ----------------
TotEng = -3305.2940 KinEng = 638.0770 Temp = 295.6652
PotEng = -3943.3710 E_bond = 0.6644 E_angle = 0.5884
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0541
E_coul = 27018.2812 E_long = -31695.9591 Press = -152.1781
Volume = 10968.6913
---------------- Step 1820000 ----- CPU = 9894.0101 (sec) ----------------
TotEng = -3311.2948 KinEng = 640.7117 Temp = 296.8861
PotEng = -3952.0065 E_bond = 0.5235 E_angle = 0.4325
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 846.7684
E_coul = 26891.6744 E_long = -31691.4053 Press = 1916.1600
Volume = 10977.9854
---------------- Step 1825000 ----- CPU = 9922.0284 (sec) ----------------
TotEng = -3301.4206 KinEng = 639.4269 Temp = 296.2907
PotEng = -3940.8475 E_bond = 1.1526 E_angle = 0.7109
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1189
E_coul = 26992.4288 E_long = -31695.2586 Press = 305.0582
Volume = 10873.4640
---------------- Step 1830000 ----- CPU = 9950.5425 (sec) ----------------
TotEng = -3276.5336 KinEng = 680.1718 Temp = 315.1706
PotEng = -3956.7054 E_bond = 1.7491 E_angle = 0.7564
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5473
E_coul = 26977.4424 E_long = -31695.2007 Press = 254.7271
Volume = 10937.9890
---------------- Step 1835000 ----- CPU = 9979.0008 (sec) ----------------
TotEng = -3382.9922 KinEng = 610.1130 Temp = 282.7076
PotEng = -3993.1053 E_bond = 1.3903 E_angle = 0.6157
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3590
E_coul = 26917.0639 E_long = -31694.5341 Press = 377.3641
Volume = 10908.6038
---------------- Step 1840000 ----- CPU = 10006.8487 (sec) ----------------
TotEng = -3331.4987 KinEng = 630.0168 Temp = 291.9303
PotEng = -3961.5155 E_bond = 1.2377 E_angle = 0.4966
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.6065
E_coul = 27046.0740 E_long = -31696.9303 Press = -945.1097
Volume = 10856.6786
---------------- Step 1845000 ----- CPU = 10034.6905 (sec) ----------------
TotEng = -3313.0010 KinEng = 629.7812 Temp = 291.8212
PotEng = -3942.7821 E_bond = 1.0912 E_angle = 1.1634
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9050
E_coul = 27000.0891 E_long = -31697.0309 Press = 122.6129
Volume = 11073.6072
---------------- Step 1850000 ----- CPU = 10062.5654 (sec) ----------------
TotEng = -3289.7438 KinEng = 651.1429 Temp = 301.7196
PotEng = -3940.8868 E_bond = 1.3044 E_angle = 0.3068
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.4581
E_coul = 27031.8286 E_long = -31697.7847 Press = -190.3337
Volume = 10869.5661
---------------- Step 1855000 ----- CPU = 10090.2962 (sec) ----------------
TotEng = -3287.9622 KinEng = 637.2101 Temp = 295.2635
PotEng = -3925.1723 E_bond = 1.4071 E_angle = 0.7430
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.4194
E_coul = 26975.9623 E_long = -31697.7041 Press = 1449.4967
Volume = 10839.2812
---------------- Step 1860000 ----- CPU = 10118.1461 (sec) ----------------
TotEng = -3330.3482 KinEng = 656.6235 Temp = 304.2591
PotEng = -3986.9716 E_bond = 1.9704 E_angle = 0.6207
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.0532
E_coul = 26939.3300 E_long = -31692.9460 Press = 257.5119
Volume = 10929.9502
---------------- Step 1865000 ----- CPU = 10145.7839 (sec) ----------------
TotEng = -3358.0468 KinEng = 639.8720 Temp = 296.4970
PotEng = -3997.9188 E_bond = 1.7859 E_angle = 0.7235
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.4079
E_coul = 26906.9449 E_long = -31696.7809 Press = 606.8042
Volume = 10891.0017
---------------- Step 1870000 ----- CPU = 10173.5269 (sec) ----------------
TotEng = -3307.0336 KinEng = 639.8066 Temp = 296.4666
PotEng = -3946.8402 E_bond = 1.5260 E_angle = 0.6484
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.2406
E_coul = 26961.4956 E_long = -31693.7507 Press = 958.7679
Volume = 10767.6475
---------------- Step 1875000 ----- CPU = 10201.8272 (sec) ----------------
TotEng = -3262.6682 KinEng = 633.0086 Temp = 293.3167
PotEng = -3895.6767 E_bond = 2.3357 E_angle = 0.8416
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.7952
E_coul = 27068.0017 E_long = -31692.6510 Press = 99.6303
Volume = 11027.6060
---------------- Step 1880000 ----- CPU = 10229.5132 (sec) ----------------
TotEng = -3334.6543 KinEng = 630.2332 Temp = 292.0306
PotEng = -3964.8874 E_bond = 1.6438 E_angle = 0.6889
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.2938
E_coul = 27027.7180 E_long = -31695.2319 Press = -878.2856
Volume = 10808.0121
---------------- Step 1885000 ----- CPU = 10257.7794 (sec) ----------------
TotEng = -3298.6546 KinEng = 640.3712 Temp = 296.7283
PotEng = -3939.0258 E_bond = 1.3871 E_angle = 0.5255
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2561
E_coul = 26999.8288 E_long = -31694.0233 Press = 228.1861
Volume = 11064.2807
---------------- Step 1890000 ----- CPU = 10285.3163 (sec) ----------------
TotEng = -3333.8996 KinEng = 641.3522 Temp = 297.1828
PotEng = -3975.2518 E_bond = 0.5412 E_angle = 1.4360
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4028
E_coul = 26963.3622 E_long = -31695.9940 Press = -10.8904
Volume = 10868.6574
---------------- Step 1895000 ----- CPU = 10312.4909 (sec) ----------------
TotEng = -3284.5734 KinEng = 634.4834 Temp = 294.0000
PotEng = -3919.0567 E_bond = 1.8230 E_angle = 1.3661
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.4416
E_coul = 27056.8328 E_long = -31693.5202 Press = -189.8063
Volume = 10836.1757
adapt lambda = 0.05 q1 = -0.012 q2 = 0.003
---------------- Step 1900000 ----- CPU = 10339.9085 (sec) ----------------
TotEng = -3340.7722 KinEng = 612.1878 Temp = 283.6690
PotEng = -3952.9600 E_bond = 1.1021 E_angle = 1.1174
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5048
E_coul = 27032.7959 E_long = -31692.4803 Press = -742.0718
Volume = 10965.7934
---------------- Step 1905000 ----- CPU = 10365.7756 (sec) ----------------
TotEng = -3257.4569 KinEng = 670.4707 Temp = 310.6754
PotEng = -3927.9276 E_bond = 1.8840 E_angle = 1.2782
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7174
E_coul = 27002.3144 E_long = -31694.1216 Press = 552.4639
Volume = 10944.5452
---------------- Step 1910000 ----- CPU = 10391.6789 (sec) ----------------
TotEng = -3348.9003 KinEng = 641.9619 Temp = 297.4654
PotEng = -3990.8623 E_bond = 0.1772 E_angle = 0.5546
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.7291
E_coul = 26898.9116 E_long = -31696.2348 Press = 1329.2372
Volume = 10740.9392
---------------- Step 1915000 ----- CPU = 10417.8228 (sec) ----------------
TotEng = -3262.5910 KinEng = 678.8519 Temp = 314.5590
PotEng = -3941.4429 E_bond = 1.7010 E_angle = 0.7428
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4975
E_coul = 26990.9750 E_long = -31694.3592 Press = 936.8117
Volume = 10689.1874
---------------- Step 1920000 ----- CPU = 10443.8458 (sec) ----------------
TotEng = -3317.0347 KinEng = 640.8856 Temp = 296.9666
PotEng = -3957.9203 E_bond = 0.5548 E_angle = 1.1697
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.2388
E_coul = 27061.8901 E_long = -31691.7736 Press = -1506.4688
Volume = 11053.9327
---------------- Step 1925000 ----- CPU = 10471.2334 (sec) ----------------
TotEng = -3288.4613 KinEng = 616.8887 Temp = 285.8472
PotEng = -3905.3500 E_bond = 1.2432 E_angle = 0.7815
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.7944
E_coul = 27098.5591 E_long = -31694.7282 Press = -696.2575
Volume = 10864.1484
---------------- Step 1930000 ----- CPU = 10498.9084 (sec) ----------------
TotEng = -3229.4423 KinEng = 637.0457 Temp = 295.1874
PotEng = -3866.4880 E_bond = 1.2426 E_angle = 1.0901
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0961
E_coul = 27090.0398 E_long = -31691.9568 Press = 349.0067
Volume = 11064.1277
---------------- Step 1935000 ----- CPU = 10526.6916 (sec) ----------------
TotEng = -3315.6909 KinEng = 616.5505 Temp = 285.6905
PotEng = -3932.2414 E_bond = 0.2956 E_angle = 0.9786
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.8529
E_coul = 27054.0130 E_long = -31695.3816 Press = -613.4715
Volume = 11073.8001
---------------- Step 1940000 ----- CPU = 10555.4330 (sec) ----------------
TotEng = -3261.0461 KinEng = 637.8521 Temp = 295.5610
PotEng = -3898.8982 E_bond = 1.0795 E_angle = 1.4805
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.4983
E_coul = 27091.2752 E_long = -31692.2317 Press = -400.8613
Volume = 11038.6609
---------------- Step 1945000 ----- CPU = 10583.2109 (sec) ----------------
TotEng = -3265.6697 KinEng = 658.2277 Temp = 305.0024
PotEng = -3923.8975 E_bond = 0.5368 E_angle = 1.2174
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.2241
E_coul = 27028.3227 E_long = -31689.1984 Press = 363.0319
Volume = 10793.1396
---------------- Step 1950000 ----- CPU = 10611.1287 (sec) ----------------
TotEng = -3303.6923 KinEng = 659.0446 Temp = 305.3810
PotEng = -3962.7369 E_bond = 1.2993 E_angle = 0.8733
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3106
E_coul = 27002.6568 E_long = -31694.8769 Press = -118.7128
Volume = 10727.2248
---------------- Step 1955000 ----- CPU = 10638.5453 (sec) ----------------
TotEng = -3310.0862 KinEng = 672.6446 Temp = 311.6828
PotEng = -3982.7308 E_bond = 1.5408 E_angle = 0.7557
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6525
E_coul = 26974.5776 E_long = -31694.2573 Press = 83.5884
Volume = 10769.8472
---------------- Step 1960000 ----- CPU = 10665.9763 (sec) ----------------
TotEng = -3340.7314 KinEng = 646.3661 Temp = 299.5061
PotEng = -3987.0974 E_bond = 0.4475 E_angle = 0.5082
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.1982
E_coul = 26983.0039 E_long = -31698.2551 Press = -464.9030
Volume = 10913.3865
---------------- Step 1965000 ----- CPU = 10693.1937 (sec) ----------------
TotEng = -3292.4360 KinEng = 635.1730 Temp = 294.3196
PotEng = -3927.6089 E_bond = 2.3672 E_angle = 0.3545
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5113
E_coul = 27006.8838 E_long = -31695.7257 Press = 237.8672
Volume = 11017.4316
---------------- Step 1970000 ----- CPU = 10721.4335 (sec) ----------------
TotEng = -3327.0402 KinEng = 639.7094 Temp = 296.4216
PotEng = -3966.7497 E_bond = 2.3892 E_angle = 0.9228
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.1526
E_coul = 27001.7200 E_long = -31694.9343 Press = -853.8948
Volume = 10903.0780
---------------- Step 1975000 ----- CPU = 10748.7986 (sec) ----------------
TotEng = -3306.1302 KinEng = 612.3967 Temp = 283.7658
PotEng = -3918.5269 E_bond = 0.3173 E_angle = 0.3563
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.3342
E_coul = 27088.5416 E_long = -31696.0764 Press = -1107.9987
Volume = 11177.2929
---------------- Step 1980000 ----- CPU = 10776.4316 (sec) ----------------
TotEng = -3261.2720 KinEng = 641.0701 Temp = 297.0521
PotEng = -3902.3421 E_bond = 1.3948 E_angle = 0.7233
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 666.2835
E_coul = 27123.6189 E_long = -31694.3626 Press = -1241.0354
Volume = 11193.4349
---------------- Step 1985000 ----- CPU = 10803.8179 (sec) ----------------
TotEng = -3315.3221 KinEng = 636.4179 Temp = 294.8964
PotEng = -3951.7400 E_bond = 1.7347 E_angle = 0.6400
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0718
E_coul = 26992.0020 E_long = -31697.1885 Press = 156.5247
Volume = 11046.2312
---------------- Step 1990000 ----- CPU = 10831.2070 (sec) ----------------
TotEng = -3339.7769 KinEng = 634.6947 Temp = 294.0979
PotEng = -3974.4716 E_bond = 0.4911 E_angle = 0.6085
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3525
E_coul = 26949.4851 E_long = -31693.4088 Press = 350.3066
Volume = 10911.5848
---------------- Step 1995000 ----- CPU = 10859.8571 (sec) ----------------
TotEng = -3313.8312 KinEng = 621.9261 Temp = 288.1814
PotEng = -3935.7573 E_bond = 0.5607 E_angle = 0.7331
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.6502
E_coul = 26961.7293 E_long = -31695.4306 Press = 1233.2052
Volume = 10833.6584
adapt lambda = 0 q1 = -0 q2 = 0
---------------- Step 2000000 ----- CPU = 10887.3184 (sec) ----------------
TotEng = -3295.6022 KinEng = 661.1299 Temp = 306.3472
PotEng = -3956.7321 E_bond = 1.2693 E_angle = 0.8105
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8149
E_coul = 26984.9878 E_long = -31693.6146 Press = 627.0608
Volume = 10755.0226
Loop time of 10887.3 on 12 procs (12 MPI x 1 OpenMP) for 2000000 steps with 1085 atoms
Pair time (%) = 7355.59 (67.5611)
Bond time (%) = 1.49825 (0.0137615)
Kspce time (%) = 1771.67 (16.2728)
Neigh time (%) = 139.298 (1.27945)
Comm time (%) = 611.729 (5.61873)
Outpt time (%) = 0.0604326 (0.000555073)
Other time (%) = 1007.46 (9.25356)
Nlocal: 90.4167 ave 104 max 78 min
Histogram: 1 1 0 2 3 2 0 2 0 1
Nghost: 3967.25 ave 4032 max 3903 min
Histogram: 2 1 0 3 0 0 1 2 2 1
Neighs: 35076 ave 40309 max 29087 min
Histogram: 1 0 1 1 5 0 0 1 1 2
Total # of neighbors = 420912
Ave neighs/atom = 387.937
Ave special neighs/atom = 2.00922
Neighbor list builds = 80745
Dangerous builds = 0
# write_restart restart.*.lmp
write_data data.*.lmp
PPPM initialization ...
extracting TIP4P info from pair style
G vector (1/distance) = 0.286206
grid = 15 15 15
stencil order = 5
estimated absolute RMS force accuracy = 0.0142783
estimated relative force accuracy = 4.29986e-05
using double precision FFTs
3d grid and FFT values/proc = 2352 450
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