jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
lammps/examples/USER/fep/CH4hyd/fep01/log.lammps

2737 lines
180 KiB
Plaintext
Raw Blame History

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 0.0 # C4H Ow
pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # C4H Hw
pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 0.0 # H Ow
pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # H Hw
variable 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
set type 1*2 charge 0.0
5 settings made for charge
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 = 0.0258696
estimated relative force accuracy = 7.79055e-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 = 548.4916 KinEng = 647.4319 Temp = 300.0000
PotEng = -98.9403 E_bond = 0.0000 E_angle = 0.1685
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -203.1677
E_coul = 29916.9431 E_long = -29812.8842 Press = 44.8021
Volume = 19438.0383
---------------- Step 5000 ----- CPU = 23.9871 (sec) ----------------
TotEng = -3290.3501 KinEng = 612.7706 Temp = 283.9390
PotEng = -3903.1207 E_bond = 0.2189 E_angle = 0.2470
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4361
E_coul = 25365.3442 E_long = -30011.3669 Press = 485.0147
Volume = 10958.1320
---------------- Step 10000 ----- CPU = 50.7852 (sec) ----------------
TotEng = -3243.5372 KinEng = 676.8468 Temp = 313.6300
PotEng = -3920.3840 E_bond = 0.2481 E_angle = 0.3021
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 660.8012
E_coul = 25431.0864 E_long = -30012.8217 Press = -927.9626
Volume = 10732.0013
---------------- Step 15000 ----- CPU = 76.6819 (sec) ----------------
TotEng = -3324.2510 KinEng = 660.1496 Temp = 305.8930
PotEng = -3984.4006 E_bond = 0.1790 E_angle = 0.2939
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6521
E_coul = 25303.9384 E_long = -30013.4640 Press = -711.5562
Volume = 10954.0528
---------------- Step 20000 ----- CPU = 102.7243 (sec) ----------------
TotEng = -3287.4759 KinEng = 648.5495 Temp = 300.5179
PotEng = -3936.0255 E_bond = 0.1179 E_angle = 0.3104
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.7464
E_coul = 25399.3589 E_long = -30011.5591 Press = -1476.7580
Volume = 11293.7648
---------------- Step 25000 ----- CPU = 128.5974 (sec) ----------------
TotEng = -3303.9959 KinEng = 657.6510 Temp = 304.7352
PotEng = -3961.6470 E_bond = 0.0202 E_angle = 0.3219
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5916
E_coul = 25315.5935 E_long = -30011.1742 Press = 59.4330
Volume = 10749.8527
---------------- Step 30000 ----- CPU = 154.1803 (sec) ----------------
TotEng = -3194.8924 KinEng = 663.9921 Temp = 307.6734
PotEng = -3858.8845 E_bond = 0.1794 E_angle = 0.3991
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.7484
E_coul = 25470.4931 E_long = -30011.7045 Press = -977.0234
Volume = 11371.8606
---------------- Step 35000 ----- CPU = 179.7608 (sec) ----------------
TotEng = -3352.7090 KinEng = 615.4706 Temp = 285.1901
PotEng = -3968.1796 E_bond = 0.1992 E_angle = 0.3972
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0770
E_coul = 25276.6548 E_long = -30010.5079 Press = 320.6966
Volume = 11068.5557
---------------- Step 40000 ----- CPU = 205.5344 (sec) ----------------
TotEng = -3238.7080 KinEng = 690.5217 Temp = 319.9664
PotEng = -3929.2297 E_bond = 0.0915 E_angle = 0.4338
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.4546
E_coul = 25372.5454 E_long = -30009.7550 Press = -72.0930
Volume = 10756.2352
---------------- Step 45000 ----- CPU = 231.5745 (sec) ----------------
TotEng = -3329.6519 KinEng = 627.5715 Temp = 290.7973
PotEng = -3957.2234 E_bond = 0.0150 E_angle = 0.3852
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9645
E_coul = 25280.8925 E_long = -30010.4806 Press = 307.3856
Volume = 11015.6302
---------------- Step 50000 ----- CPU = 257.1791 (sec) ----------------
TotEng = -3327.9892 KinEng = 643.9611 Temp = 298.3917
PotEng = -3971.9503 E_bond = 0.0378 E_angle = 0.2792
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6470
E_coul = 25313.8820 E_long = -30012.7963 Press = -837.1770
Volume = 11089.2036
---------------- Step 55000 ----- CPU = 283.0415 (sec) ----------------
TotEng = -3250.8492 KinEng = 667.0620 Temp = 309.0960
PotEng = -3917.9112 E_bond = 0.2651 E_angle = 0.2779
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.9572
E_coul = 25389.6487 E_long = -30012.0601 Press = -195.6295
Volume = 10830.3797
---------------- Step 60000 ----- CPU = 309.1425 (sec) ----------------
TotEng = -3245.8402 KinEng = 680.7117 Temp = 315.4208
PotEng = -3926.5519 E_bond = 0.2596 E_angle = 0.3862
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.8773
E_coul = 25375.0944 E_long = -30011.1694 Press = 64.5767
Volume = 10668.2354
---------------- Step 65000 ----- CPU = 334.8076 (sec) ----------------
TotEng = -3268.1699 KinEng = 661.5739 Temp = 306.5529
PotEng = -3929.7438 E_bond = 0.0741 E_angle = 0.1994
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5521
E_coul = 25323.8679 E_long = -30012.4373 Press = 648.2379
Volume = 10978.4679
---------------- Step 70000 ----- CPU = 360.5145 (sec) ----------------
TotEng = -3293.6486 KinEng = 631.5787 Temp = 292.6541
PotEng = -3925.2273 E_bond = 0.1878 E_angle = 0.2120
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6162
E_coul = 25346.2898 E_long = -30012.5330 Press = 259.9685
Volume = 10820.4855
---------------- Step 75000 ----- CPU = 386.7498 (sec) ----------------
TotEng = -3277.9462 KinEng = 642.5270 Temp = 297.7272
PotEng = -3920.4732 E_bond = 0.1078 E_angle = 0.1897
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.7662
E_coul = 25376.0819 E_long = -30010.6189 Press = -294.8959
Volume = 10963.1338
---------------- Step 80000 ----- CPU = 412.7553 (sec) ----------------
TotEng = -3254.2838 KinEng = 647.0897 Temp = 299.8414
PotEng = -3901.3735 E_bond = 0.3845 E_angle = 0.2299
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7318
E_coul = 25393.4312 E_long = -30011.1509 Press = -177.4958
Volume = 10961.2929
---------------- Step 85000 ----- CPU = 439.1146 (sec) ----------------
TotEng = -3376.4884 KinEng = 619.3461 Temp = 286.9859
PotEng = -3995.8344 E_bond = 0.1160 E_angle = 0.2383
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.1877
E_coul = 25238.3058 E_long = -30010.6823 Press = 215.1233
Volume = 10921.4150
---------------- Step 90000 ----- CPU = 465.2434 (sec) ----------------
TotEng = -3274.3612 KinEng = 663.2205 Temp = 307.3159
PotEng = -3937.5817 E_bond = 0.0643 E_angle = 0.3677
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.5255
E_coul = 25274.0870 E_long = -30011.6263 Press = 1126.7271
Volume = 10936.2583
---------------- Step 95000 ----- CPU = 490.9779 (sec) ----------------
TotEng = -3316.2830 KinEng = 647.3773 Temp = 299.9747
PotEng = -3963.6603 E_bond = 0.0782 E_angle = 0.2415
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.9655
E_coul = 25356.6643 E_long = -30012.6098 Press = -866.6858
Volume = 10771.0504
---------------- Step 100000 ----- CPU = 517.5276 (sec) ----------------
TotEng = -3354.1269 KinEng = 649.2122 Temp = 300.8249
PotEng = -4003.3391 E_bond = 0.2130 E_angle = 0.4377
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1083
E_coul = 25253.3589 E_long = -30013.4570 Press = -173.1704
Volume = 10926.2797
Loop time of 517.528 on 12 procs (12 MPI x 1 OpenMP) for 100000 steps with 1085 atoms
Pair time (%) = 343.481 (66.3695)
Bond time (%) = 0.0743989 (0.0143758)
Kspce time (%) = 84.6912 (16.3646)
Neigh time (%) = 6.99982 (1.35255)
Comm time (%) = 32.2373 (6.2291)
Outpt time (%) = 0.00132602 (0.000256223)
Other time (%) = 50.043 (9.66962)
Nlocal: 90.4167 ave 99 max 82 min
Histogram: 1 2 1 2 0 1 0 3 1 1
Nghost: 3963 ave 4019 max 3876 min
Histogram: 1 0 1 1 1 1 2 1 2 2
Neighs: 34547.3 ave 39833 max 30346 min
Histogram: 2 2 1 1 1 1 0 2 1 1
Total # of neighbors = 414568
Ave neighs/atom = 382.09
Ave special neighs/atom = 2.00922
Neighbor list builds = 4077
Dangerous builds = 1
reset_timestep 0
variable lambda equal ramp(0.0,1.0)
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 fep01.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) = 0.285792
grid = 15 15 15
stencil order = 5
estimated absolute RMS force accuracy = 0.0145065
estimated relative force accuracy = 4.3686e-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 = 10.176 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = -3354.1355 KinEng = 649.2122 Temp = 300.8249
PotEng = -4003.3477 E_bond = 0.2130 E_angle = 0.4377
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1083
E_coul = 26981.9184 E_long = -31742.0251 Press = -175.0626
Volume = 10926.2797
---------------- Step 5000 ----- CPU = 25.8796 (sec) ----------------
TotEng = -3274.4027 KinEng = 668.0055 Temp = 309.5331
PotEng = -3942.4082 E_bond = 0.2844 E_angle = 0.3012
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.4877
E_coul = 27004.3765 E_long = -31742.8580 Press = 1618.7730
Volume = 10775.6010
---------------- Step 10000 ----- CPU = 52.3135 (sec) ----------------
TotEng = -3240.8742 KinEng = 672.2114 Temp = 311.4820
PotEng = -3913.0856 E_bond = 0.1548 E_angle = 0.3503
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.3464
E_coul = 27151.7319 E_long = -31740.6691 Press = -1264.0627
Volume = 11085.2597
---------------- Step 15000 ----- CPU = 78.6267 (sec) ----------------
TotEng = -3269.0507 KinEng = 661.2487 Temp = 306.4023
PotEng = -3930.2994 E_bond = 0.0474 E_angle = 0.2318
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.1470
E_coul = 27109.8761 E_long = -31740.6018 Press = -589.6198
Volume = 10890.8828
---------------- Step 20000 ----- CPU = 104.5750 (sec) ----------------
TotEng = -3222.5717 KinEng = 672.9085 Temp = 311.8050
PotEng = -3895.4801 E_bond = 0.3174 E_angle = 0.1845
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.2911
E_coul = 27094.2776 E_long = -31737.5508 Press = 335.1715
Volume = 10986.8165
---------------- Step 25000 ----- CPU = 132.2223 (sec) ----------------
TotEng = -3288.1060 KinEng = 652.3942 Temp = 302.2994
PotEng = -3940.5002 E_bond = 0.2038 E_angle = 0.2240
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.1389
E_coul = 27086.3202 E_long = -31739.3871 Press = -435.9870
Volume = 10964.6520
---------------- Step 30000 ----- CPU = 159.9983 (sec) ----------------
TotEng = -3241.7918 KinEng = 698.7373 Temp = 323.7733
PotEng = -3940.5291 E_bond = 0.2844 E_angle = 0.2886
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.3509
E_coul = 27107.0925 E_long = -31740.5454 Press = -1013.2339
Volume = 11097.4919
---------------- Step 35000 ----- CPU = 187.1057 (sec) ----------------
TotEng = -3296.7032 KinEng = 666.7379 Temp = 308.9458
PotEng = -3963.4411 E_bond = 0.0248 E_angle = 0.2104
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.4009
E_coul = 27057.9453 E_long = -31739.0225 Press = -580.0299
Volume = 10995.4736
---------------- Step 40000 ----- CPU = 215.4848 (sec) ----------------
TotEng = -3348.5316 KinEng = 640.1439 Temp = 296.6229
PotEng = -3988.6754 E_bond = 0.0715 E_angle = 0.2610
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7186
E_coul = 27033.1753 E_long = -31738.9018 Press = -845.9824
Volume = 10946.6787
---------------- Step 45000 ----- CPU = 243.3621 (sec) ----------------
TotEng = -3297.8085 KinEng = 642.0119 Temp = 297.4885
PotEng = -3939.8204 E_bond = 0.1883 E_angle = 0.2044
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.8039
E_coul = 27071.6818 E_long = -31738.6989 Press = -154.1167
Volume = 10864.5016
---------------- Step 50000 ----- CPU = 270.7664 (sec) ----------------
TotEng = -3332.6602 KinEng = 629.4811 Temp = 291.6821
PotEng = -3962.1412 E_bond = 0.1391 E_angle = 0.2588
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.1374
E_coul = 27086.4748 E_long = -31737.1513 Press = -778.4922
Volume = 10744.6729
---------------- Step 55000 ----- CPU = 297.9878 (sec) ----------------
TotEng = -3252.8526 KinEng = 679.1563 Temp = 314.7001
PotEng = -3932.0089 E_bond = 0.1489 E_angle = 0.3303
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3756
E_coul = 27092.8194 E_long = -31740.6832 Press = -335.5218
Volume = 10983.0605
---------------- Step 60000 ----- CPU = 325.5748 (sec) ----------------
TotEng = -3234.9298 KinEng = 650.7508 Temp = 301.5379
PotEng = -3885.6806 E_bond = 0.0965 E_angle = 0.2378
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8633
E_coul = 27147.7618 E_long = -31739.6400 Press = -840.0283
Volume = 11225.5169
---------------- Step 65000 ----- CPU = 353.0411 (sec) ----------------
TotEng = -3311.7666 KinEng = 635.5047 Temp = 294.4733
PotEng = -3947.2712 E_bond = 0.2729 E_angle = 0.2357
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.7293
E_coul = 27088.1233 E_long = -31739.6323 Press = -474.4893
Volume = 10711.6775
---------------- Step 70000 ----- CPU = 380.3604 (sec) ----------------
TotEng = -3339.2783 KinEng = 650.3108 Temp = 301.3340
PotEng = -3989.5891 E_bond = 0.1626 E_angle = 0.1972
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.5463
E_coul = 26939.3993 E_long = -31740.8945 Press = 1023.0747
Volume = 10968.1761
---------------- Step 75000 ----- CPU = 408.1031 (sec) ----------------
TotEng = -3298.9194 KinEng = 633.4817 Temp = 293.5359
PotEng = -3932.4011 E_bond = 0.2073 E_angle = 0.2929
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.5025
E_coul = 27018.3269 E_long = -31740.7308 Press = 1273.4652
Volume = 10691.1454
---------------- Step 80000 ----- CPU = 435.4996 (sec) ----------------
TotEng = -3286.1381 KinEng = 655.9883 Temp = 303.9648
PotEng = -3942.1265 E_bond = 0.0447 E_angle = 0.2622
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6523
E_coul = 27067.5956 E_long = -31739.6814 Press = 160.4889
Volume = 10838.3147
---------------- Step 85000 ----- CPU = 462.8201 (sec) ----------------
TotEng = -3329.7933 KinEng = 645.9873 Temp = 299.3306
PotEng = -3975.7807 E_bond = 0.0484 E_angle = 0.3360
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.6665
E_coul = 26959.5011 E_long = -31741.3327 Press = 820.0367
Volume = 10963.8154
---------------- Step 90000 ----- CPU = 490.1739 (sec) ----------------
TotEng = -3316.7842 KinEng = 643.2612 Temp = 298.0674
PotEng = -3960.0454 E_bond = 0.1748 E_angle = 0.4388
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.9728
E_coul = 27012.9560 E_long = -31739.5877 Press = 637.8442
Volume = 10930.8451
---------------- Step 95000 ----- CPU = 518.6857 (sec) ----------------
TotEng = -3276.4085 KinEng = 726.5019 Temp = 336.6386
PotEng = -4002.9105 E_bond = 0.2246 E_angle = 0.2361
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1381
E_coul = 26989.7459 E_long = -31741.2551 Press = -60.5749
Volume = 10950.1879
adapt lambda = 0.05 q1 = -0.012 q2 = 0.003
---------------- Step 100000 ----- CPU = 546.3854 (sec) ----------------
TotEng = -3232.0647 KinEng = 674.6984 Temp = 312.6345
PotEng = -3906.7631 E_bond = 0.1183 E_angle = 0.4053
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.1289
E_coul = 27124.2335 E_long = -31740.6491 Press = -418.6039
Volume = 11077.1292
---------------- Step 105000 ----- CPU = 572.2697 (sec) ----------------
TotEng = -3271.0465 KinEng = 685.9773 Temp = 317.8607
PotEng = -3957.0239 E_bond = 0.1107 E_angle = 0.2906
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.1334
E_coul = 27058.7135 E_long = -31742.2720 Press = 372.6259
Volume = 10603.2133
---------------- Step 110000 ----- CPU = 598.6223 (sec) ----------------
TotEng = -3257.7451 KinEng = 677.4050 Temp = 313.8886
PotEng = -3935.1501 E_bond = 0.1187 E_angle = 0.4192
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.6469
E_coul = 27107.1266 E_long = -31740.4615 Press = -1218.7222
Volume = 11024.4653
---------------- Step 115000 ----- CPU = 624.5268 (sec) ----------------
TotEng = -3288.1356 KinEng = 669.6165 Temp = 310.2797
PotEng = -3957.7522 E_bond = 0.2138 E_angle = 0.4000
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7579
E_coul = 27028.1736 E_long = -31741.2975 Press = 235.3398
Volume = 11010.6784
---------------- Step 120000 ----- CPU = 651.2378 (sec) ----------------
TotEng = -3258.9732 KinEng = 660.2068 Temp = 305.9195
PotEng = -3919.1800 E_bond = 0.1062 E_angle = 0.3601
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5112
E_coul = 27074.3584 E_long = -31737.5159 Press = 480.5022
Volume = 10889.5093
---------------- Step 125000 ----- CPU = 679.2538 (sec) ----------------
TotEng = -3262.3583 KinEng = 630.4687 Temp = 292.1397
PotEng = -3892.8270 E_bond = 0.0608 E_angle = 0.3174
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.5858
E_coul = 27117.0328 E_long = -31740.8239 Press = 510.3724
Volume = 10733.5975
---------------- Step 130000 ----- CPU = 706.8704 (sec) ----------------
TotEng = -3340.3648 KinEng = 676.5854 Temp = 313.5088
PotEng = -4016.9501 E_bond = 0.1012 E_angle = 0.4369
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.9238
E_coul = 26984.2239 E_long = -31738.6359 Press = -208.1264
Volume = 10713.1285
---------------- Step 135000 ----- CPU = 734.3259 (sec) ----------------
TotEng = -3278.1990 KinEng = 658.0909 Temp = 304.9391
PotEng = -3936.2899 E_bond = 0.0994 E_angle = 0.2636
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9063
E_coul = 27064.0632 E_long = -31740.6224 Press = 355.0999
Volume = 10827.9290
---------------- Step 140000 ----- CPU = 762.4214 (sec) ----------------
TotEng = -3327.5736 KinEng = 614.6640 Temp = 284.8163
PotEng = -3942.2376 E_bond = 0.2048 E_angle = 0.2663
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.5283
E_coul = 27070.5603 E_long = -31738.7974 Press = -143.3064
Volume = 10945.5970
---------------- Step 145000 ----- CPU = 790.0760 (sec) ----------------
TotEng = -3316.3154 KinEng = 641.7423 Temp = 297.3636
PotEng = -3958.0577 E_bond = 0.1033 E_angle = 0.2776
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.6203
E_coul = 27022.1930 E_long = -31741.2518 Press = 660.9285
Volume = 10793.1705
---------------- Step 150000 ----- CPU = 818.2938 (sec) ----------------
TotEng = -3221.0827 KinEng = 669.6278 Temp = 310.2849
PotEng = -3890.7105 E_bond = 0.1552 E_angle = 0.3669
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0006
E_coul = 27120.4012 E_long = -31738.6344 Press = 506.9948
Volume = 10748.6804
---------------- Step 155000 ----- CPU = 846.6573 (sec) ----------------
TotEng = -3269.2863 KinEng = 643.3179 Temp = 298.0937
PotEng = -3912.6042 E_bond = 0.0647 E_angle = 0.2916
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.6693
E_coul = 27120.2866 E_long = -31740.9163 Press = -521.4009
Volume = 11035.0934
---------------- Step 160000 ----- CPU = 874.4077 (sec) ----------------
TotEng = -3350.5393 KinEng = 619.7820 Temp = 287.1879
PotEng = -3970.3213 E_bond = 0.2014 E_angle = 0.3665
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.1771
E_coul = 26978.7248 E_long = -31740.7910 Press = 810.1786
Volume = 10914.7769
---------------- Step 165000 ----- CPU = 902.2532 (sec) ----------------
TotEng = -3291.1925 KinEng = 646.3535 Temp = 299.5003
PotEng = -3937.5459 E_bond = 0.0992 E_angle = 0.3285
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.4870
E_coul = 27076.9629 E_long = -31739.4234 Press = -274.0108
Volume = 11033.3167
---------------- Step 170000 ----- CPU = 929.6395 (sec) ----------------
TotEng = -3288.5245 KinEng = 661.6218 Temp = 306.5752
PotEng = -3950.1463 E_bond = 0.1839 E_angle = 0.2734
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.8217
E_coul = 27073.8429 E_long = -31739.2683 Press = -738.2523
Volume = 11062.8618
---------------- Step 175000 ----- CPU = 956.9414 (sec) ----------------
TotEng = -3259.9029 KinEng = 650.7282 Temp = 301.5274
PotEng = -3910.6310 E_bond = 0.0261 E_angle = 0.2969
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.0810
E_coul = 27126.6395 E_long = -31741.6745 Press = -527.1596
Volume = 10917.9530
---------------- Step 180000 ----- CPU = 984.6290 (sec) ----------------
TotEng = -3271.5032 KinEng = 651.0992 Temp = 301.6993
PotEng = -3922.6024 E_bond = 0.0868 E_angle = 0.4716
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7380
E_coul = 27059.0693 E_long = -31737.9680 Press = 710.2359
Volume = 10897.7368
---------------- Step 185000 ----- CPU = 1012.2824 (sec) ----------------
TotEng = -3291.5730 KinEng = 657.0854 Temp = 304.4731
PotEng = -3948.6583 E_bond = 0.1198 E_angle = 0.3491
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.9531
E_coul = 27038.2201 E_long = -31741.3005 Press = 316.7792
Volume = 10924.0849
---------------- Step 190000 ----- CPU = 1039.4069 (sec) ----------------
TotEng = -3295.0438 KinEng = 686.9260 Temp = 318.3003
PotEng = -3981.9697 E_bond = 0.0848 E_angle = 0.4055
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.0901
E_coul = 27005.7735 E_long = -31742.3237 Press = 227.2155
Volume = 10982.8467
---------------- Step 195000 ----- CPU = 1067.1256 (sec) ----------------
TotEng = -3358.0564 KinEng = 657.4345 Temp = 304.6349
PotEng = -4015.4909 E_bond = 0.1803 E_angle = 0.4141
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4799
E_coul = 26946.2251 E_long = -31744.7903 Press = 470.8228
Volume = 10725.2612
adapt lambda = 0.1 q1 = -0.024 q2 = 0.006
---------------- Step 200000 ----- CPU = 1095.0304 (sec) ----------------
TotEng = -3259.8078 KinEng = 671.1486 Temp = 310.9896
PotEng = -3930.9563 E_bond = 0.1388 E_angle = 0.2966
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2348
E_coul = 27050.5360 E_long = -31741.1626 Press = 469.5988
Volume = 10872.4819
---------------- Step 205000 ----- CPU = 1121.6618 (sec) ----------------
TotEng = -3243.1723 KinEng = 638.3577 Temp = 295.7953
PotEng = -3881.5300 E_bond = 0.2700 E_angle = 0.2726
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6232
E_coul = 27113.7001 E_long = -31736.3959 Press = 794.9127
Volume = 11008.1431
---------------- Step 210000 ----- CPU = 1148.4574 (sec) ----------------
TotEng = -3329.5946 KinEng = 633.3521 Temp = 293.4758
PotEng = -3962.9466 E_bond = 0.0481 E_angle = 0.3438
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4640
E_coul = 27032.2782 E_long = -31740.0807 Press = 4.2988
Volume = 10739.8364
---------------- Step 215000 ----- CPU = 1174.7515 (sec) ----------------
TotEng = -3337.1625 KinEng = 607.2867 Temp = 281.3979
PotEng = -3944.4492 E_bond = 0.1903 E_angle = 0.3128
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8473
E_coul = 27055.8530 E_long = -31738.6525 Press = -394.6548
Volume = 10993.8313
---------------- Step 220000 ----- CPU = 1201.1351 (sec) ----------------
TotEng = -3209.5853 KinEng = 682.3633 Temp = 316.1861
PotEng = -3891.9486 E_bond = 0.2832 E_angle = 0.3205
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9607
E_coul = 27123.2097 E_long = -31739.7228 Press = -22.2628
Volume = 11102.3507
---------------- Step 225000 ----- CPU = 1228.8082 (sec) ----------------
TotEng = -3322.7594 KinEng = 625.1802 Temp = 289.6892
PotEng = -3947.9396 E_bond = 0.1025 E_angle = 0.2564
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5009
E_coul = 27082.2636 E_long = -31740.0630 Press = -765.9517
Volume = 10884.0273
---------------- Step 230000 ----- CPU = 1257.1685 (sec) ----------------
TotEng = -3322.9409 KinEng = 639.7420 Temp = 296.4367
PotEng = -3962.6829 E_bond = 0.0452 E_angle = 0.2021
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.1518
E_coul = 27032.2382 E_long = -31740.3202 Press = 163.1334
Volume = 10798.7402
---------------- Step 235000 ----- CPU = 1284.5631 (sec) ----------------
TotEng = -3321.0249 KinEng = 625.8561 Temp = 290.0024
PotEng = -3946.8810 E_bond = 0.1427 E_angle = 0.3780
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.2083
E_coul = 26984.0555 E_long = -31739.6656 Press = 1818.7719
Volume = 10666.8589
---------------- Step 240000 ----- CPU = 1312.1212 (sec) ----------------
TotEng = -3265.7813 KinEng = 668.0412 Temp = 309.5497
PotEng = -3933.8225 E_bond = 0.0348 E_angle = 0.2148
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.0224
E_coul = 27107.0247 E_long = -31739.1192 Press = -848.6245
Volume = 11094.4949
---------------- Step 245000 ----- CPU = 1339.3454 (sec) ----------------
TotEng = -3282.6345 KinEng = 670.7078 Temp = 310.7853
PotEng = -3953.3423 E_bond = 0.1940 E_angle = 0.2369
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1046
E_coul = 27044.8698 E_long = -31740.7475 Press = -317.3824
Volume = 11326.6787
---------------- Step 250000 ----- CPU = 1366.4926 (sec) ----------------
TotEng = -3316.1093 KinEng = 657.5416 Temp = 304.6845
PotEng = -3973.6509 E_bond = 0.2556 E_angle = 0.3935
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7909
E_coul = 26968.5269 E_long = -31740.6179 Press = 802.2799
Volume = 10957.9765
---------------- Step 255000 ----- CPU = 1394.3281 (sec) ----------------
TotEng = -3281.7676 KinEng = 650.1381 Temp = 301.2540
PotEng = -3931.9057 E_bond = 0.0493 E_angle = 0.3249
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8295
E_coul = 27083.0156 E_long = -31737.1250 Press = -214.8820
Volume = 10835.9841
---------------- Step 260000 ----- CPU = 1422.7313 (sec) ----------------
TotEng = -3365.1211 KinEng = 645.3931 Temp = 299.0552
PotEng = -4010.5142 E_bond = 0.1040 E_angle = 0.2522
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.4379
E_coul = 26956.4772 E_long = -31741.7854 Press = 480.1212
Volume = 10793.0260
---------------- Step 265000 ----- CPU = 1450.2150 (sec) ----------------
TotEng = -3309.8989 KinEng = 642.7390 Temp = 297.8254
PotEng = -3952.6379 E_bond = 0.0508 E_angle = 0.3651
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.9661
E_coul = 27019.8943 E_long = -31740.9143 Press = 528.2783
Volume = 10919.3245
---------------- Step 270000 ----- CPU = 1478.0029 (sec) ----------------
TotEng = -3319.9717 KinEng = 642.9644 Temp = 297.9299
PotEng = -3962.9361 E_bond = 0.1407 E_angle = 0.3790
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5787
E_coul = 27057.7499 E_long = -31742.7843 Press = -273.3351
Volume = 10706.3206
---------------- Step 275000 ----- CPU = 1505.4406 (sec) ----------------
TotEng = -3285.7709 KinEng = 643.6188 Temp = 298.2331
PotEng = -3929.3897 E_bond = 0.1521 E_angle = 0.1905
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.9129
E_coul = 27085.2585 E_long = -31737.9037 Press = -384.4737
Volume = 11115.2541
---------------- Step 280000 ----- CPU = 1533.9537 (sec) ----------------
TotEng = -3320.9437 KinEng = 630.9156 Temp = 292.3468
PotEng = -3951.8593 E_bond = 0.1274 E_angle = 0.2147
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.8672
E_coul = 27074.7043 E_long = -31741.7729 Press = -586.5015
Volume = 10992.3849
---------------- Step 285000 ----- CPU = 1562.1209 (sec) ----------------
TotEng = -3350.4514 KinEng = 628.4556 Temp = 291.2069
PotEng = -3978.9070 E_bond = 0.2041 E_angle = 0.3220
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3939
E_coul = 27020.0731 E_long = -31739.9001 Press = -184.4614
Volume = 10849.9147
---------------- Step 290000 ----- CPU = 1589.5863 (sec) ----------------
TotEng = -3324.7675 KinEng = 641.7161 Temp = 297.3515
PotEng = -3966.4837 E_bond = 0.1008 E_angle = 0.4234
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6110
E_coul = 27063.5042 E_long = -31742.1230 Press = -592.8497
Volume = 10842.4372
---------------- Step 295000 ----- CPU = 1616.9611 (sec) ----------------
TotEng = -3343.6718 KinEng = 636.2258 Temp = 294.8074
PotEng = -3979.8976 E_bond = 0.0771 E_angle = 0.2271
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3694
E_coul = 27024.4263 E_long = -31739.9975 Press = -406.2132
Volume = 10974.6736
adapt lambda = 0.15 q1 = -0.036 q2 = 0.009
---------------- Step 300000 ----- CPU = 1644.7993 (sec) ----------------
TotEng = -3346.4172 KinEng = 604.2284 Temp = 279.9808
PotEng = -3950.6455 E_bond = 0.2265 E_angle = 0.3702
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.0266
E_coul = 27078.2249 E_long = -31740.4938 Press = -857.7605
Volume = 11117.5459
---------------- Step 305000 ----- CPU = 1670.3319 (sec) ----------------
TotEng = -3306.6144 KinEng = 683.8854 Temp = 316.8914
PotEng = -3990.4999 E_bond = 0.1650 E_angle = 0.2876
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.7151
E_coul = 27007.9072 E_long = -31740.5747 Press = -288.3131
Volume = 11011.4628
---------------- Step 310000 ----- CPU = 1696.5861 (sec) ----------------
TotEng = -3355.0605 KinEng = 629.8822 Temp = 291.8680
PotEng = -3984.9427 E_bond = 0.1801 E_angle = 0.2669
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7797
E_coul = 27016.5981 E_long = -31738.7675 Press = -108.3070
Volume = 10730.8784
---------------- Step 315000 ----- CPU = 1722.8702 (sec) ----------------
TotEng = -3300.4546 KinEng = 659.2538 Temp = 305.4779
PotEng = -3959.7085 E_bond = 0.0132 E_angle = 0.4336
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1981
E_coul = 27011.9363 E_long = -31740.2896 Press = 489.3681
Volume = 10894.1738
---------------- Step 320000 ----- CPU = 1748.8421 (sec) ----------------
TotEng = -3316.2796 KinEng = 628.9496 Temp = 291.4358
PotEng = -3945.2292 E_bond = 0.1337 E_angle = 0.4875
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1000
E_coul = 27025.0086 E_long = -31738.9590 Press = 322.6977
Volume = 10943.4271
---------------- Step 325000 ----- CPU = 1776.4532 (sec) ----------------
TotEng = -3262.5305 KinEng = 657.8219 Temp = 304.8144
PotEng = -3920.3523 E_bond = 0.2952 E_angle = 0.2663
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5582
E_coul = 27066.1767 E_long = -31738.6487 Press = 96.2963
Volume = 11196.8959
---------------- Step 330000 ----- CPU = 1804.1878 (sec) ----------------
TotEng = -3278.8694 KinEng = 677.5818 Temp = 313.9705
PotEng = -3956.4512 E_bond = 0.1589 E_angle = 0.3316
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.0507
E_coul = 26997.7398 E_long = -31738.7321 Press = 911.1279
Volume = 10908.3457
---------------- Step 335000 ----- CPU = 1831.6942 (sec) ----------------
TotEng = -3314.3444 KinEng = 628.2781 Temp = 291.1247
PotEng = -3942.6225 E_bond = 0.0631 E_angle = 0.3994
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4207
E_coul = 27057.9059 E_long = -31743.4117 Press = -263.2359
Volume = 11042.8887
---------------- Step 340000 ----- CPU = 1859.4347 (sec) ----------------
TotEng = -3341.2686 KinEng = 626.1831 Temp = 290.1539
PotEng = -3967.4516 E_bond = 0.2483 E_angle = 0.3132
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9000
E_coul = 27024.4735 E_long = -31739.3868 Press = -116.5567
Volume = 10915.3251
---------------- Step 345000 ----- CPU = 1887.4571 (sec) ----------------
TotEng = -3271.3385 KinEng = 654.9594 Temp = 303.4880
PotEng = -3926.2978 E_bond = 0.0212 E_angle = 0.3413
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.1695
E_coul = 27142.3697 E_long = -31740.1995 Press = -1354.9880
Volume = 10996.1150
---------------- Step 350000 ----- CPU = 1915.1782 (sec) ----------------
TotEng = -3278.0230 KinEng = 656.2163 Temp = 304.0704
PotEng = -3934.2393 E_bond = 0.1576 E_angle = 0.2989
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.2106
E_coul = 27123.7947 E_long = -31741.7012 Press = -1002.0608
Volume = 10937.1323
---------------- Step 355000 ----- CPU = 1942.7485 (sec) ----------------
TotEng = -3237.8586 KinEng = 630.3777 Temp = 292.0976
PotEng = -3868.2363 E_bond = 0.1303 E_angle = 0.3001
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7532
E_coul = 27137.4075 E_long = -31737.8274 Press = 367.0159
Volume = 10894.7368
---------------- Step 360000 ----- CPU = 1970.3011 (sec) ----------------
TotEng = -3334.2474 KinEng = 642.3372 Temp = 297.6392
PotEng = -3976.5846 E_bond = 0.1377 E_angle = 0.2443
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.2302
E_coul = 26982.4262 E_long = -31740.6230 Press = 305.1597
Volume = 11145.9167
---------------- Step 365000 ----- CPU = 1997.8004 (sec) ----------------
TotEng = -3351.4525 KinEng = 657.7541 Temp = 304.7830
PotEng = -4009.2066 E_bond = 0.0455 E_angle = 0.3368
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9291
E_coul = 27006.9191 E_long = -31740.4371 Press = -1085.0977
Volume = 11048.7430
---------------- Step 370000 ----- CPU = 2025.5534 (sec) ----------------
TotEng = -3331.1216 KinEng = 606.4029 Temp = 280.9884
PotEng = -3937.5245 E_bond = 0.1426 E_angle = 0.2678
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.7706
E_coul = 27011.4547 E_long = -31741.1601 Press = 1325.2749
Volume = 10813.7254
---------------- Step 375000 ----- CPU = 2053.2879 (sec) ----------------
TotEng = -3277.9347 KinEng = 653.2190 Temp = 302.6815
PotEng = -3931.1536 E_bond = 0.0342 E_angle = 0.3047
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8455
E_coul = 27039.9496 E_long = -31739.2876 Press = 588.5470
Volume = 10941.7866
---------------- Step 380000 ----- CPU = 2080.4584 (sec) ----------------
TotEng = -3358.8214 KinEng = 651.4027 Temp = 301.8399
PotEng = -4010.2241 E_bond = 0.0427 E_angle = 0.2368
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.8547
E_coul = 26938.6302 E_long = -31739.9885 Press = 418.6011
Volume = 10855.7961
---------------- Step 385000 ----- CPU = 2108.1752 (sec) ----------------
TotEng = -3320.1212 KinEng = 658.0814 Temp = 304.9346
PotEng = -3978.2025 E_bond = 0.2184 E_angle = 0.2858
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.9894
E_coul = 26969.5538 E_long = -31742.2499 Press = 1419.7230
Volume = 10605.2445
---------------- Step 390000 ----- CPU = 2135.9904 (sec) ----------------
TotEng = -3294.3937 KinEng = 640.0008 Temp = 296.5566
PotEng = -3934.3946 E_bond = 0.0548 E_angle = 0.3586
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.7041
E_coul = 27080.7725 E_long = -31741.2845 Press = -130.3175
Volume = 10901.2631
---------------- Step 395000 ----- CPU = 2163.7560 (sec) ----------------
TotEng = -3300.9249 KinEng = 664.7617 Temp = 308.0301
PotEng = -3965.6866 E_bond = 0.0624 E_angle = 0.3417
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5935
E_coul = 26990.6611 E_long = -31739.3452 Press = 298.1054
Volume = 11121.3347
adapt lambda = 0.2 q1 = -0.048 q2 = 0.012
---------------- Step 400000 ----- CPU = 2191.2959 (sec) ----------------
TotEng = -3246.1250 KinEng = 682.1667 Temp = 316.0950
PotEng = -3928.2917 E_bond = 0.2894 E_angle = 0.3549
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2351
E_coul = 27060.3829 E_long = -31739.5540 Press = 311.1713
Volume = 10882.8690
---------------- Step 405000 ----- CPU = 2217.3101 (sec) ----------------
TotEng = -3255.6859 KinEng = 651.3060 Temp = 301.7951
PotEng = -3906.9919 E_bond = 0.1652 E_angle = 0.3982
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4023
E_coul = 27050.8639 E_long = -31739.8215 Press = 958.5765
Volume = 11039.6630
---------------- Step 410000 ----- CPU = 2244.0237 (sec) ----------------
TotEng = -3333.4300 KinEng = 625.7145 Temp = 289.9368
PotEng = -3959.1445 E_bond = 0.1042 E_angle = 0.2586
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2227
E_coul = 27076.7567 E_long = -31740.4868 Press = -531.7564
Volume = 10773.4398
---------------- Step 415000 ----- CPU = 2269.8853 (sec) ----------------
TotEng = -3337.8094 KinEng = 643.4172 Temp = 298.1397
PotEng = -3981.2267 E_bond = 0.1246 E_angle = 0.3721
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.6386
E_coul = 27063.9476 E_long = -31742.3095 Press = -1122.7095
Volume = 10947.8136
---------------- Step 420000 ----- CPU = 2295.9183 (sec) ----------------
TotEng = -3298.8651 KinEng = 644.2710 Temp = 298.5353
PotEng = -3943.1361 E_bond = 0.2269 E_angle = 0.2278
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7575
E_coul = 27091.8826 E_long = -31741.2309 Press = -359.5946
Volume = 10775.3738
---------------- Step 425000 ----- CPU = 2324.3818 (sec) ----------------
TotEng = -3310.7214 KinEng = 647.3880 Temp = 299.9796
PotEng = -3958.1094 E_bond = 0.1677 E_angle = 0.2602
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.4366
E_coul = 27020.6692 E_long = -31740.6431 Press = 105.4930
Volume = 11047.6084
---------------- Step 430000 ----- CPU = 2351.8194 (sec) ----------------
TotEng = -3241.6630 KinEng = 704.5363 Temp = 326.4604
PotEng = -3946.1993 E_bond = 0.1414 E_angle = 0.2102
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.3649
E_coul = 26983.1837 E_long = -31741.0997 Press = 1637.3387
Volume = 10800.2837
---------------- Step 435000 ----- CPU = 2378.9488 (sec) ----------------
TotEng = -3285.1563 KinEng = 657.9236 Temp = 304.8615
PotEng = -3943.0799 E_bond = 0.2125 E_angle = 0.4217
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3600
E_coul = 27025.2515 E_long = -31740.3256 Press = 577.8952
Volume = 11098.7038
---------------- Step 440000 ----- CPU = 2406.9335 (sec) ----------------
TotEng = -3275.9913 KinEng = 679.4551 Temp = 314.8386
PotEng = -3955.4464 E_bond = 0.0930 E_angle = 0.2239
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1163
E_coul = 27056.7793 E_long = -31741.6589 Press = 149.4224
Volume = 10861.7130
---------------- Step 445000 ----- CPU = 2434.2375 (sec) ----------------
TotEng = -3256.1227 KinEng = 678.4560 Temp = 314.3756
PotEng = -3934.5787 E_bond = 0.2014 E_angle = 0.2712
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6289
E_coul = 27077.1505 E_long = -31741.8306 Press = -205.1733
Volume = 11052.3050
---------------- Step 450000 ----- CPU = 2461.9852 (sec) ----------------
TotEng = -3316.2516 KinEng = 669.9983 Temp = 310.4565
PotEng = -3986.2499 E_bond = 0.1355 E_angle = 0.3383
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.6083
E_coul = 26935.5900 E_long = -31741.9220 Press = 836.9027
Volume = 11220.3642
---------------- Step 455000 ----- CPU = 2489.5171 (sec) ----------------
TotEng = -3275.4053 KinEng = 652.4070 Temp = 302.3053
PotEng = -3927.8123 E_bond = 0.0731 E_angle = 0.2444
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8453
E_coul = 27076.3145 E_long = -31739.2897 Press = -279.5371
Volume = 11147.9552
---------------- Step 460000 ----- CPU = 2517.6559 (sec) ----------------
TotEng = -3254.0011 KinEng = 652.2493 Temp = 302.2322
PotEng = -3906.2504 E_bond = 0.1548 E_angle = 0.2420
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1096
E_coul = 27117.5314 E_long = -31743.2883 Press = 233.5202
Volume = 10753.5280
---------------- Step 465000 ----- CPU = 2545.5587 (sec) ----------------
TotEng = -3333.8684 KinEng = 624.0063 Temp = 289.1453
PotEng = -3957.8747 E_bond = 0.2285 E_angle = 0.2550
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4699
E_coul = 26998.6818 E_long = -31739.5099 Press = 359.1056
Volume = 11095.6582
---------------- Step 470000 ----- CPU = 2572.7026 (sec) ----------------
TotEng = -3282.2662 KinEng = 652.9442 Temp = 302.5542
PotEng = -3935.2104 E_bond = 0.0489 E_angle = 0.2830
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8804
E_coul = 27055.1197 E_long = -31740.5425 Press = -66.0841
Volume = 11088.5194
---------------- Step 475000 ----- CPU = 2600.1579 (sec) ----------------
TotEng = -3343.5231 KinEng = 625.3249 Temp = 289.7563
PotEng = -3968.8480 E_bond = 0.2169 E_angle = 0.2911
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1363
E_coul = 26999.9287 E_long = -31744.4211 Press = 22.6295
Volume = 11207.3212
---------------- Step 480000 ----- CPU = 2627.5454 (sec) ----------------
TotEng = -3305.3895 KinEng = 634.2649 Temp = 293.8988
PotEng = -3939.6544 E_bond = 0.0955 E_angle = 0.2574
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4612
E_coul = 27086.7731 E_long = -31739.2416 Press = -704.7357
Volume = 11033.8691
---------------- Step 485000 ----- CPU = 2655.1161 (sec) ----------------
TotEng = -3337.4157 KinEng = 614.3891 Temp = 284.6890
PotEng = -3951.8048 E_bond = 0.1262 E_angle = 0.3185
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.7951
E_coul = 27061.1080 E_long = -31742.1526 Press = -281.0841
Volume = 10937.7972
---------------- Step 490000 ----- CPU = 2682.5950 (sec) ----------------
TotEng = -3276.3264 KinEng = 653.6708 Temp = 302.8909
PotEng = -3929.9972 E_bond = 0.1814 E_angle = 0.2409
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3011
E_coul = 27097.3704 E_long = -31743.0911 Press = 8.9357
Volume = 10696.6893
---------------- Step 495000 ----- CPU = 2710.7163 (sec) ----------------
TotEng = -3303.2274 KinEng = 630.9277 Temp = 292.3525
PotEng = -3934.1551 E_bond = 0.0088 E_angle = 0.3092
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.4176
E_coul = 27014.5896 E_long = -31738.4803 Press = 1432.1546
Volume = 10624.1053
adapt lambda = 0.25 q1 = -0.06 q2 = 0.015
---------------- Step 500000 ----- CPU = 2738.4637 (sec) ----------------
TotEng = -3302.3359 KinEng = 609.8652 Temp = 282.5927
PotEng = -3912.2011 E_bond = 0.0834 E_angle = 0.3288
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9077
E_coul = 27097.6372 E_long = -31741.1582 Press = 185.0150
Volume = 10840.8965
---------------- Step 505000 ----- CPU = 2764.6093 (sec) ----------------
TotEng = -3326.5196 KinEng = 643.4213 Temp = 298.1416
PotEng = -3969.9409 E_bond = 0.2049 E_angle = 0.3368
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2512
E_coul = 27011.6575 E_long = -31740.3912 Press = 80.7566
Volume = 10914.4811
---------------- Step 510000 ----- CPU = 2790.7864 (sec) ----------------
TotEng = -3354.9712 KinEng = 639.5902 Temp = 296.3664
PotEng = -3994.5614 E_bond = 0.0503 E_angle = 0.4010
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6296
E_coul = 26968.4079 E_long = -31740.0503 Press = 435.6683
Volume = 10808.9745
---------------- Step 515000 ----- CPU = 2816.8553 (sec) ----------------
TotEng = -3263.8527 KinEng = 649.2647 Temp = 300.8492
PotEng = -3913.1174 E_bond = 0.0633 E_angle = 0.2439
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.8767
E_coul = 27047.3888 E_long = -31739.6902 Press = 1071.9563
Volume = 10914.7399
---------------- Step 520000 ----- CPU = 2843.2386 (sec) ----------------
TotEng = -3281.3676 KinEng = 672.9184 Temp = 311.8096
PotEng = -3954.2860 E_bond = 0.1588 E_angle = 0.3336
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3171
E_coul = 27058.4381 E_long = -31739.5335 Press = -214.7297
Volume = 11024.5882
---------------- Step 525000 ----- CPU = 2870.9277 (sec) ----------------
TotEng = -3287.2352 KinEng = 644.9934 Temp = 298.8700
PotEng = -3932.2286 E_bond = 0.1283 E_angle = 0.3941
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0770
E_coul = 27105.8617 E_long = -31738.6898 Press = -579.9692
Volume = 10889.7399
---------------- Step 530000 ----- CPU = 2898.5573 (sec) ----------------
TotEng = -3270.9396 KinEng = 666.6610 Temp = 308.9102
PotEng = -3937.6006 E_bond = 0.2370 E_angle = 0.2332
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.1296
E_coul = 27037.3319 E_long = -31740.5323 Press = 495.5979
Volume = 10892.2231
---------------- Step 535000 ----- CPU = 2927.1317 (sec) ----------------
TotEng = -3315.5879 KinEng = 656.1728 Temp = 304.0503
PotEng = -3971.7607 E_bond = 0.1777 E_angle = 0.4401
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0986
E_coul = 27045.5709 E_long = -31739.0480 Press = -802.2437
Volume = 11052.0047
---------------- Step 540000 ----- CPU = 2955.6263 (sec) ----------------
TotEng = -3285.2735 KinEng = 654.6985 Temp = 303.3671
PotEng = -3939.9720 E_bond = 0.0363 E_angle = 0.6274
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.2023
E_coul = 27112.0685 E_long = -31740.9065 Press = -1042.6971
Volume = 10902.6024
---------------- Step 545000 ----- CPU = 2983.1584 (sec) ----------------
TotEng = -3226.8514 KinEng = 662.4631 Temp = 306.9650
PotEng = -3889.3145 E_bond = 0.1335 E_angle = 0.7144
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0018
E_coul = 27126.5782 E_long = -31738.7425 Press = -11.3808
Volume = 11088.2367
---------------- Step 550000 ----- CPU = 3010.5992 (sec) ----------------
TotEng = -3318.9163 KinEng = 613.4377 Temp = 284.2481
PotEng = -3932.3540 E_bond = 0.1241 E_angle = 0.6778
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.2214
E_coul = 27061.0445 E_long = -31739.4217 Press = -516.8423
Volume = 11330.3045
---------------- Step 555000 ----- CPU = 3038.2964 (sec) ----------------
TotEng = -3268.6288 KinEng = 664.6707 Temp = 307.9879
PotEng = -3933.2995 E_bond = 0.2800 E_angle = 0.5748
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4703
E_coul = 27047.9630 E_long = -31741.5877 Press = 416.2797
Volume = 11023.0175
---------------- Step 560000 ----- CPU = 3066.2183 (sec) ----------------
TotEng = -3322.1510 KinEng = 649.2623 Temp = 300.8481
PotEng = -3971.4133 E_bond = 0.1055 E_angle = 0.5719
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.8851
E_coul = 27011.9532 E_long = -31741.9291 Press = 696.5729
Volume = 10674.5410
---------------- Step 565000 ----- CPU = 3093.7509 (sec) ----------------
TotEng = -3260.4692 KinEng = 669.7718 Temp = 310.3516
PotEng = -3930.2410 E_bond = 0.2476 E_angle = 0.4893
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.4816
E_coul = 27074.4565 E_long = -31739.9160 Press = -342.8962
Volume = 11160.7384
---------------- Step 570000 ----- CPU = 3121.4719 (sec) ----------------
TotEng = -3328.0966 KinEng = 639.1945 Temp = 296.1830
PotEng = -3967.2911 E_bond = 0.1370 E_angle = 0.4432
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2929
E_coul = 27012.8753 E_long = -31739.0395 Press = -118.8868
Volume = 11152.7056
---------------- Step 575000 ----- CPU = 3148.8808 (sec) ----------------
TotEng = -3276.7382 KinEng = 632.8817 Temp = 293.2579
PotEng = -3909.6199 E_bond = 0.2013 E_angle = 0.3199
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.9597
E_coul = 27070.6658 E_long = -31742.7666 Press = 383.8920
Volume = 11162.5240
---------------- Step 580000 ----- CPU = 3176.3430 (sec) ----------------
TotEng = -3298.3062 KinEng = 639.3281 Temp = 296.2449
PotEng = -3937.6343 E_bond = 0.0149 E_angle = 0.5053
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.5029
E_coul = 27061.6851 E_long = -31739.3426 Press = 119.3006
Volume = 10786.3082
---------------- Step 585000 ----- CPU = 3203.8312 (sec) ----------------
TotEng = -3294.9602 KinEng = 657.8008 Temp = 304.8046
PotEng = -3952.7610 E_bond = 0.2194 E_angle = 0.5621
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.3759
E_coul = 26979.9607 E_long = -31741.8790 Press = 1078.1189
Volume = 11071.4995
---------------- Step 590000 ----- CPU = 3232.5519 (sec) ----------------
TotEng = -3248.3663 KinEng = 670.6099 Temp = 310.7399
PotEng = -3918.9762 E_bond = 0.1866 E_angle = 0.3838
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.3495
E_coul = 27051.1548 E_long = -31740.0510 Press = 608.4704
Volume = 11055.4618
---------------- Step 595000 ----- CPU = 3259.8525 (sec) ----------------
TotEng = -3312.2211 KinEng = 638.5778 Temp = 295.8973
PotEng = -3950.7989 E_bond = 0.1505 E_angle = 0.4945
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8674
E_coul = 27026.6521 E_long = -31740.9634 Press = 424.9132
Volume = 10887.2204
adapt lambda = 0.3 q1 = -0.072 q2 = 0.018
---------------- Step 600000 ----- CPU = 3287.3168 (sec) ----------------
TotEng = -3249.2395 KinEng = 671.9952 Temp = 311.3819
PotEng = -3921.2347 E_bond = 0.2067 E_angle = 0.4756
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.3756
E_coul = 27105.0127 E_long = -31741.3052 Press = -349.0570
Volume = 11001.2197
---------------- Step 605000 ----- CPU = 3313.3523 (sec) ----------------
TotEng = -3280.2940 KinEng = 642.6364 Temp = 297.7779
PotEng = -3922.9305 E_bond = 0.1436 E_angle = 0.4887
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8387
E_coul = 27077.4987 E_long = -31736.9001 Press = -24.7097
Volume = 10910.2300
---------------- Step 610000 ----- CPU = 3339.1703 (sec) ----------------
TotEng = -3266.0644 KinEng = 656.4646 Temp = 304.1854
PotEng = -3922.5290 E_bond = 0.2835 E_angle = 0.4045
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4689
E_coul = 27074.4154 E_long = -31737.1013 Press = 225.8581
Volume = 10922.5989
---------------- Step 615000 ----- CPU = 3365.2575 (sec) ----------------
TotEng = -3340.4583 KinEng = 630.4675 Temp = 292.1392
PotEng = -3970.9258 E_bond = 0.2939 E_angle = 0.4401
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.1185
E_coul = 27004.0540 E_long = -31742.8323 Press = 314.6023
Volume = 10792.2928
---------------- Step 620000 ----- CPU = 3391.2371 (sec) ----------------
TotEng = -3348.3308 KinEng = 637.5839 Temp = 295.4367
PotEng = -3985.9147 E_bond = 0.1452 E_angle = 0.3740
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1669
E_coul = 27038.4069 E_long = -31743.0076 Press = -165.5137
Volume = 10706.4732
---------------- Step 625000 ----- CPU = 3418.5753 (sec) ----------------
TotEng = -3247.7287 KinEng = 655.3651 Temp = 303.6760
PotEng = -3903.0938 E_bond = 0.1469 E_angle = 0.2210
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1698
E_coul = 27079.8314 E_long = -31740.4630 Press = 580.8358
Volume = 11034.1533
---------------- Step 630000 ----- CPU = 3446.3443 (sec) ----------------
TotEng = -3293.9487 KinEng = 672.4288 Temp = 311.5828
PotEng = -3966.3775 E_bond = 0.4280 E_angle = 0.3646
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.1671
E_coul = 27089.7904 E_long = -31741.1277 Press = -1091.5064
Volume = 10809.5556
---------------- Step 635000 ----- CPU = 3473.8446 (sec) ----------------
TotEng = -3313.4898 KinEng = 645.0388 Temp = 298.8911
PotEng = -3958.5286 E_bond = 0.1279 E_angle = 0.3813
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3884
E_coul = 27036.7635 E_long = -31741.1898 Press = 31.2861
Volume = 10911.0525
---------------- Step 640000 ----- CPU = 3501.7954 (sec) ----------------
TotEng = -3278.1536 KinEng = 647.0402 Temp = 299.8185
PotEng = -3925.1938 E_bond = 0.2117 E_angle = 0.4393
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.4737
E_coul = 27061.7888 E_long = -31741.1073 Press = 343.7501
Volume = 10932.8124
---------------- Step 645000 ----- CPU = 3529.6970 (sec) ----------------
TotEng = -3361.4993 KinEng = 644.3978 Temp = 298.5941
PotEng = -4005.8971 E_bond = 0.0079 E_angle = 0.3598
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.6783
E_coul = 26931.2880 E_long = -31744.2311 Press = 1053.4593
Volume = 10865.1515
---------------- Step 650000 ----- CPU = 3556.5496 (sec) ----------------
TotEng = -3283.6188 KinEng = 674.7326 Temp = 312.6503
PotEng = -3958.3514 E_bond = 0.2257 E_angle = 0.8053
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8413
E_coul = 27060.2325 E_long = -31741.4562 Press = -697.0970
Volume = 11107.2993
---------------- Step 655000 ----- CPU = 3583.7045 (sec) ----------------
TotEng = -3316.5139 KinEng = 655.5287 Temp = 303.7518
PotEng = -3972.0426 E_bond = 0.2129 E_angle = 0.6103
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8925
E_coul = 27040.9360 E_long = -31741.6943 Press = -492.0149
Volume = 11043.6474
---------------- Step 660000 ----- CPU = 3610.9797 (sec) ----------------
TotEng = -3292.1566 KinEng = 659.9022 Temp = 305.7783
PotEng = -3952.0588 E_bond = 0.1487 E_angle = 0.5750
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.5324
E_coul = 27071.8792 E_long = -31740.1941 Press = -581.1211
Volume = 11003.9299
---------------- Step 665000 ----- CPU = 3638.0447 (sec) ----------------
TotEng = -3315.9105 KinEng = 677.3543 Temp = 313.8651
PotEng = -3993.2648 E_bond = 0.1038 E_angle = 0.5627
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8832
E_coul = 26972.6092 E_long = -31740.4236 Press = 444.7881
Volume = 10902.4248
---------------- Step 670000 ----- CPU = 3666.0792 (sec) ----------------
TotEng = -3324.4325 KinEng = 639.6995 Temp = 296.4170
PotEng = -3964.1320 E_bond = 0.2510 E_angle = 0.9557
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6892
E_coul = 27046.6516 E_long = -31741.6794 Press = -681.2624
Volume = 11085.7159
---------------- Step 675000 ----- CPU = 3693.4723 (sec) ----------------
TotEng = -3357.6581 KinEng = 625.8320 Temp = 289.9913
PotEng = -3983.4901 E_bond = 0.1613 E_angle = 0.2855
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1425
E_coul = 27005.8905 E_long = -31738.9698 Press = -577.6325
Volume = 11165.3078
---------------- Step 680000 ----- CPU = 3720.8925 (sec) ----------------
TotEng = -3364.6152 KinEng = 631.6617 Temp = 292.6926
PotEng = -3996.2770 E_bond = 0.0266 E_angle = 0.4878
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7767
E_coul = 26990.3070 E_long = -31738.8750 Press = -277.9289
Volume = 11031.2721
---------------- Step 685000 ----- CPU = 3747.9375 (sec) ----------------
TotEng = -3348.5149 KinEng = 638.2363 Temp = 295.7390
PotEng = -3986.7511 E_bond = 0.1018 E_angle = 0.9361
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1333
E_coul = 27028.8488 E_long = -31740.7711 Press = -871.2208
Volume = 11008.6192
---------------- Step 690000 ----- CPU = 3774.9756 (sec) ----------------
TotEng = -3341.8731 KinEng = 614.7573 Temp = 284.8596
PotEng = -3956.6304 E_bond = 0.1031 E_angle = 0.9169
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6494
E_coul = 27015.3300 E_long = -31739.6298 Press = 544.5061
Volume = 10867.8735
---------------- Step 695000 ----- CPU = 3802.2551 (sec) ----------------
TotEng = -3279.0958 KinEng = 635.9007 Temp = 294.6568
PotEng = -3914.9965 E_bond = 0.7932 E_angle = 0.4661
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.7954
E_coul = 27116.9129 E_long = -31736.9642 Press = -693.2302
Volume = 10950.1796
adapt lambda = 0.35 q1 = -0.084 q2 = 0.021
---------------- Step 700000 ----- CPU = 3830.1864 (sec) ----------------
TotEng = -3254.6256 KinEng = 668.2978 Temp = 309.6686
PotEng = -3922.9234 E_bond = 0.2345 E_angle = 1.0135
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2890
E_coul = 27103.8971 E_long = -31741.3575 Press = -632.9749
Volume = 11184.8590
---------------- Step 705000 ----- CPU = 3855.8245 (sec) ----------------
TotEng = -3282.0044 KinEng = 658.5982 Temp = 305.1741
PotEng = -3940.6026 E_bond = 0.0569 E_angle = 0.7481
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.6578
E_coul = 27078.7929 E_long = -31741.8582 Press = -182.7841
Volume = 10963.4892
---------------- Step 710000 ----- CPU = 3881.7079 (sec) ----------------
TotEng = -3325.2731 KinEng = 649.1653 Temp = 300.8032
PotEng = -3974.4384 E_bond = 0.1374 E_angle = 0.5284
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.0459
E_coul = 27055.8553 E_long = -31741.0054 Press = -1359.1013
Volume = 11371.8438
---------------- Step 715000 ----- CPU = 3906.9490 (sec) ----------------
TotEng = -3288.5217 KinEng = 636.9549 Temp = 295.1452
PotEng = -3925.4766 E_bond = 0.4335 E_angle = 0.6991
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0278
E_coul = 27073.0037 E_long = -31740.6406 Press = 167.9968
Volume = 11065.7749
---------------- Step 720000 ----- CPU = 3932.7376 (sec) ----------------
TotEng = -3273.8844 KinEng = 620.5368 Temp = 287.5376
PotEng = -3894.4213 E_bond = 0.1645 E_angle = 0.6186
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.7891
E_coul = 27155.5548 E_long = -31742.5483 Press = -390.2490
Volume = 10948.7648
---------------- Step 725000 ----- CPU = 3960.0565 (sec) ----------------
TotEng = -3343.0241 KinEng = 643.6327 Temp = 298.2395
PotEng = -3986.6568 E_bond = 0.2494 E_angle = 0.4745
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8214
E_coul = 26982.9197 E_long = -31738.1219 Press = 118.8831
Volume = 10957.1827
---------------- Step 730000 ----- CPU = 3987.2911 (sec) ----------------
TotEng = -3321.4400 KinEng = 648.6319 Temp = 300.5560
PotEng = -3970.0719 E_bond = 0.2101 E_angle = 0.4767
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.4587
E_coul = 27070.3008 E_long = -31741.5183 Press = -781.4056
Volume = 10914.1696
---------------- Step 735000 ----- CPU = 4014.3780 (sec) ----------------
TotEng = -3305.5514 KinEng = 651.5832 Temp = 301.9236
PotEng = -3957.1346 E_bond = 0.1128 E_angle = 0.8400
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7278
E_coul = 26995.7407 E_long = -31741.5558 Press = 734.3209
Volume = 11021.6955
---------------- Step 740000 ----- CPU = 4041.8924 (sec) ----------------
TotEng = -3294.0792 KinEng = 634.8265 Temp = 294.1590
PotEng = -3928.9058 E_bond = 0.1203 E_angle = 0.4170
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.4648
E_coul = 27100.3080 E_long = -31739.2158 Press = -682.8374
Volume = 11124.4109
---------------- Step 745000 ----- CPU = 4069.1224 (sec) ----------------
TotEng = -3345.7181 KinEng = 631.9611 Temp = 292.8313
PotEng = -3977.6793 E_bond = 0.2582 E_angle = 0.4183
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6989
E_coul = 27046.1988 E_long = -31743.2535 Press = -935.5322
Volume = 11103.3861
---------------- Step 750000 ----- CPU = 4096.2230 (sec) ----------------
TotEng = -3300.0624 KinEng = 645.9597 Temp = 299.3178
PotEng = -3946.0220 E_bond = 0.1103 E_angle = 0.9901
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 650.0242
E_coul = 27142.2460 E_long = -31739.3926 Press = -1742.4544
Volume = 10934.3898
---------------- Step 755000 ----- CPU = 4124.3451 (sec) ----------------
TotEng = -3282.6041 KinEng = 642.1315 Temp = 297.5439
PotEng = -3924.7356 E_bond = 0.2027 E_angle = 0.7823
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.0244
E_coul = 26999.1814 E_long = -31740.9263 Press = 1258.3790
Volume = 11235.3073
---------------- Step 760000 ----- CPU = 4151.9063 (sec) ----------------
TotEng = -3232.3453 KinEng = 649.2725 Temp = 300.8529
PotEng = -3881.6178 E_bond = 0.5102 E_angle = 0.6134
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3421
E_coul = 27108.9748 E_long = -31736.0583 Press = 217.5993
Volume = 11197.9486
---------------- Step 765000 ----- CPU = 4179.3738 (sec) ----------------
TotEng = -3307.8064 KinEng = 651.3492 Temp = 301.8152
PotEng = -3959.1557 E_bond = 0.0214 E_angle = 0.4790
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0834
E_coul = 27000.5927 E_long = -31739.3322 Press = 751.2315
Volume = 10962.6179
---------------- Step 770000 ----- CPU = 4206.5106 (sec) ----------------
TotEng = -3309.4154 KinEng = 645.4747 Temp = 299.0931
PotEng = -3954.8901 E_bond = 0.1936 E_angle = 1.1504
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.0530
E_coul = 27047.8759 E_long = -31741.1630 Press = 96.7682
Volume = 10890.9232
---------------- Step 775000 ----- CPU = 4233.4993 (sec) ----------------
TotEng = -3252.9124 KinEng = 663.9265 Temp = 307.6431
PotEng = -3916.8389 E_bond = 0.4822 E_angle = 0.3450
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4230
E_coul = 27089.7668 E_long = -31740.8558 Press = 110.9046
Volume = 10967.6785
---------------- Step 780000 ----- CPU = 4260.8471 (sec) ----------------
TotEng = -3338.2424 KinEng = 652.4462 Temp = 302.3234
PotEng = -3990.6886 E_bond = 0.2195 E_angle = 0.7588
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.7758
E_coul = 26955.3918 E_long = -31739.8345 Press = 222.3525
Volume = 11152.0733
---------------- Step 785000 ----- CPU = 4288.3972 (sec) ----------------
TotEng = -3400.7786 KinEng = 653.0691 Temp = 302.6121
PotEng = -4053.8478 E_bond = 0.0774 E_angle = 0.3908
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.8152
E_coul = 26896.1508 E_long = -31740.2820 Press = 220.9963
Volume = 10926.1927
---------------- Step 790000 ----- CPU = 4316.3272 (sec) ----------------
TotEng = -3317.6838 KinEng = 655.6294 Temp = 303.7985
PotEng = -3973.3132 E_bond = 0.1476 E_angle = 0.4725
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3983
E_coul = 27031.2945 E_long = -31741.6261 Press = -335.7418
Volume = 10901.0166
---------------- Step 795000 ----- CPU = 4344.2810 (sec) ----------------
TotEng = -3363.3917 KinEng = 632.6070 Temp = 293.1306
PotEng = -3995.9987 E_bond = 0.0893 E_angle = 0.8776
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.5159
E_coul = 27017.7316 E_long = -31742.2131 Press = -406.5953
Volume = 10765.5417
adapt lambda = 0.4 q1 = -0.096 q2 = 0.024
---------------- Step 800000 ----- CPU = 4372.3968 (sec) ----------------
TotEng = -3295.8997 KinEng = 628.3422 Temp = 291.1544
PotEng = -3924.2419 E_bond = 0.2015 E_angle = 0.6714
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9875
E_coul = 27069.5538 E_long = -31740.6562 Press = 692.4784
Volume = 10823.4229
---------------- Step 805000 ----- CPU = 4398.1121 (sec) ----------------
TotEng = -3323.2636 KinEng = 664.7886 Temp = 308.0426
PotEng = -3988.0523 E_bond = 0.1334 E_angle = 0.5692
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.6991
E_coul = 27015.5363 E_long = -31739.9904 Press = -481.7047
Volume = 11026.3337
---------------- Step 810000 ----- CPU = 4424.1523 (sec) ----------------
TotEng = -3278.6951 KinEng = 667.7359 Temp = 309.4082
PotEng = -3946.4309 E_bond = 0.1805 E_angle = 0.5254
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.5715
E_coul = 26983.9181 E_long = -31741.6264 Press = 1299.2931
Volume = 11001.6509
---------------- Step 815000 ----- CPU = 4449.8599 (sec) ----------------
TotEng = -3257.9003 KinEng = 671.1292 Temp = 310.9806
PotEng = -3929.0295 E_bond = 0.1000 E_angle = 0.3849
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.8073
E_coul = 27092.2983 E_long = -31741.6200 Press = 178.2868
Volume = 10701.7803
---------------- Step 820000 ----- CPU = 4475.9524 (sec) ----------------
TotEng = -3305.8631 KinEng = 638.1402 Temp = 295.6945
PotEng = -3944.0033 E_bond = 0.1338 E_angle = 0.4717
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9360
E_coul = 27063.9776 E_long = -31739.5224 Press = 47.8557
Volume = 10719.1907
---------------- Step 825000 ----- CPU = 4503.7288 (sec) ----------------
TotEng = -3357.1547 KinEng = 611.6910 Temp = 283.4388
PotEng = -3968.8457 E_bond = 0.0944 E_angle = 0.5477
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.1870
E_coul = 27018.1409 E_long = -31738.8157 Press = -395.8383
Volume = 11284.4425
---------------- Step 830000 ----- CPU = 4531.2395 (sec) ----------------
TotEng = -3266.4824 KinEng = 658.6785 Temp = 305.2113
PotEng = -3925.1609 E_bond = 0.0743 E_angle = 0.7380
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9597
E_coul = 27041.7963 E_long = -31740.7291 Press = 883.0743
Volume = 10984.3709
---------------- Step 835000 ----- CPU = 4558.3840 (sec) ----------------
TotEng = -3308.1382 KinEng = 665.3740 Temp = 308.3138
PotEng = -3973.5121 E_bond = 0.1360 E_angle = 0.7309
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0534
E_coul = 27006.2482 E_long = -31739.6807 Press = 196.5362
Volume = 10947.9992
---------------- Step 840000 ----- CPU = 4586.1602 (sec) ----------------
TotEng = -3283.5004 KinEng = 650.9144 Temp = 301.6137
PotEng = -3934.4148 E_bond = 0.2081 E_angle = 0.7955
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7854
E_coul = 27087.5249 E_long = -31741.7287 Press = -477.6416
Volume = 11120.0367
---------------- Step 845000 ----- CPU = 4613.8839 (sec) ----------------
TotEng = -3312.8693 KinEng = 630.2295 Temp = 292.0289
PotEng = -3943.0988 E_bond = 0.1760 E_angle = 0.6557
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.4113
E_coul = 27000.1627 E_long = -31741.5044 Press = 1105.7072
Volume = 10927.7684
---------------- Step 850000 ----- CPU = 4641.3158 (sec) ----------------
TotEng = -3271.1785 KinEng = 640.5996 Temp = 296.8341
PotEng = -3911.7782 E_bond = 0.0409 E_angle = 0.8462
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3966
E_coul = 27094.4270 E_long = -31741.4889 Press = 333.7361
Volume = 10875.3324
---------------- Step 855000 ----- CPU = 4668.5741 (sec) ----------------
TotEng = -3316.5090 KinEng = 631.4310 Temp = 292.5857
PotEng = -3947.9401 E_bond = 0.1682 E_angle = 0.4684
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.0201
E_coul = 27054.4357 E_long = -31742.0325 Press = -8.6594
Volume = 10890.9295
---------------- Step 860000 ----- CPU = 4696.6638 (sec) ----------------
TotEng = -3295.4211 KinEng = 633.6496 Temp = 293.6137
PotEng = -3929.0707 E_bond = 0.1376 E_angle = 0.6826
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4032
E_coul = 27051.2774 E_long = -31740.5715 Press = 531.8652
Volume = 10927.1754
---------------- Step 865000 ----- CPU = 4724.5700 (sec) ----------------
TotEng = -3293.9264 KinEng = 621.8492 Temp = 288.1458
PotEng = -3915.7756 E_bond = 0.1743 E_angle = 0.3565
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.8294
E_coul = 27054.5980 E_long = -31740.7337 Press = 1082.5481
Volume = 10850.0861
---------------- Step 870000 ----- CPU = 4752.0010 (sec) ----------------
TotEng = -3307.6216 KinEng = 636.2562 Temp = 294.8215
PotEng = -3943.8778 E_bond = 0.1517 E_angle = 1.3250
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4389
E_coul = 27028.4181 E_long = -31738.2115 Press = 808.6917
Volume = 10691.0926
---------------- Step 875000 ----- CPU = 4779.2213 (sec) ----------------
TotEng = -3296.9563 KinEng = 664.9581 Temp = 308.1211
PotEng = -3961.9144 E_bond = 0.2867 E_angle = 1.2224
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1514
E_coul = 27049.8516 E_long = -31742.4266 Press = -307.4028
Volume = 10970.6108
---------------- Step 880000 ----- CPU = 4806.6593 (sec) ----------------
TotEng = -3279.5100 KinEng = 645.1112 Temp = 298.9246
PotEng = -3924.6212 E_bond = 0.2457 E_angle = 0.5266
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.3849
E_coul = 27087.3690 E_long = -31738.1474 Press = 383.9678
Volume = 10797.1570
---------------- Step 885000 ----- CPU = 4833.8301 (sec) ----------------
TotEng = -3319.1889 KinEng = 663.9759 Temp = 307.6660
PotEng = -3983.1649 E_bond = 0.2428 E_angle = 0.7806
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9397
E_coul = 27026.0305 E_long = -31741.1585 Press = -95.8475
Volume = 10727.7151
---------------- Step 890000 ----- CPU = 4861.2376 (sec) ----------------
TotEng = -3285.5032 KinEng = 650.8237 Temp = 301.5717
PotEng = -3936.3270 E_bond = 0.6665 E_angle = 0.5438
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.3567
E_coul = 27089.5427 E_long = -31740.4366 Press = -396.3907
Volume = 11032.7314
---------------- Step 895000 ----- CPU = 4888.9300 (sec) ----------------
TotEng = -3344.7326 KinEng = 628.9205 Temp = 291.4223
PotEng = -3973.6530 E_bond = 0.2088 E_angle = 1.1147
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.7918
E_coul = 27008.0984 E_long = -31742.8668 Press = 33.9701
Volume = 10969.9957
adapt lambda = 0.45 q1 = -0.108 q2 = 0.027
---------------- Step 900000 ----- CPU = 4915.9201 (sec) ----------------
TotEng = -3239.2897 KinEng = 668.0708 Temp = 309.5634
PotEng = -3907.3606 E_bond = 0.1237 E_angle = 0.6573
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4911
E_coul = 27111.6303 E_long = -31741.2630 Press = 171.2113
Volume = 10895.9177
---------------- Step 905000 ----- CPU = 4942.1501 (sec) ----------------
TotEng = -3285.9489 KinEng = 635.2759 Temp = 294.3673
PotEng = -3921.2248 E_bond = 0.1935 E_angle = 0.3038
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6785
E_coul = 27090.5921 E_long = -31737.9927 Press = 196.3705
Volume = 10865.4015
---------------- Step 910000 ----- CPU = 4967.6860 (sec) ----------------
TotEng = -3413.9167 KinEng = 606.6748 Temp = 281.1144
PotEng = -4020.5915 E_bond = 0.1297 E_angle = 0.6005
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6670
E_coul = 26969.4055 E_long = -31742.3943 Press = -350.3137
Volume = 10861.7809
---------------- Step 915000 ----- CPU = 4993.3710 (sec) ----------------
TotEng = -3305.7611 KinEng = 642.5704 Temp = 297.7473
PotEng = -3948.3315 E_bond = 0.3183 E_angle = 0.9017
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2629
E_coul = 27049.1642 E_long = -31737.9786 Press = -489.6423
Volume = 11145.0273
---------------- Step 920000 ----- CPU = 5019.1275 (sec) ----------------
TotEng = -3298.5966 KinEng = 637.5812 Temp = 295.4355
PotEng = -3936.1778 E_bond = 0.1706 E_angle = 0.4777
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3827
E_coul = 27070.9875 E_long = -31741.1962 Press = -301.2865
Volume = 11101.2768
---------------- Step 925000 ----- CPU = 5046.1197 (sec) ----------------
TotEng = -3235.2536 KinEng = 647.0490 Temp = 299.8226
PotEng = -3882.3026 E_bond = 0.1986 E_angle = 1.0956
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4168
E_coul = 27148.3627 E_long = -31738.3762 Press = -311.6288
Volume = 11040.8434
---------------- Step 930000 ----- CPU = 5073.2169 (sec) ----------------
TotEng = -3291.3319 KinEng = 641.6262 Temp = 297.3098
PotEng = -3932.9581 E_bond = 0.0712 E_angle = 0.3829
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2128
E_coul = 27079.4993 E_long = -31741.1242 Press = -171.1573
Volume = 10926.5265
---------------- Step 935000 ----- CPU = 5100.0561 (sec) ----------------
TotEng = -3295.9781 KinEng = 664.3391 Temp = 307.8343
PotEng = -3960.3173 E_bond = 0.0133 E_angle = 0.6813
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.4537
E_coul = 27068.4021 E_long = -31739.8677 Press = -618.5958
Volume = 10933.5197
---------------- Step 940000 ----- CPU = 5127.3601 (sec) ----------------
TotEng = -3284.0760 KinEng = 653.2453 Temp = 302.6937
PotEng = -3937.3213 E_bond = 0.1231 E_angle = 0.9628
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8460
E_coul = 27076.1785 E_long = -31742.4316 Press = 207.6213
Volume = 10891.9283
---------------- Step 945000 ----- CPU = 5154.8483 (sec) ----------------
TotEng = -3310.6328 KinEng = 639.6526 Temp = 296.3953
PotEng = -3950.2853 E_bond = 0.0353 E_angle = 0.8966
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0576
E_coul = 27082.1106 E_long = -31740.3855 Press = -582.2579
Volume = 10951.1062
---------------- Step 950000 ----- CPU = 5181.9654 (sec) ----------------
TotEng = -3248.0258 KinEng = 668.7532 Temp = 309.8796
PotEng = -3916.7790 E_bond = 0.0333 E_angle = 0.8993
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.1528
E_coul = 27101.5220 E_long = -31741.3864 Press = -72.5509
Volume = 10882.6641
---------------- Step 955000 ----- CPU = 5209.5639 (sec) ----------------
TotEng = -3299.7540 KinEng = 641.9087 Temp = 297.4407
PotEng = -3941.6628 E_bond = 0.1245 E_angle = 0.5428
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.8527
E_coul = 27025.6005 E_long = -31738.7832 Press = 153.5332
Volume = 11170.4132
---------------- Step 960000 ----- CPU = 5236.4088 (sec) ----------------
TotEng = -3273.7369 KinEng = 673.6504 Temp = 312.1488
PotEng = -3947.3873 E_bond = 0.1322 E_angle = 1.1261
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7961
E_coul = 27033.6236 E_long = -31744.0653 Press = 101.1181
Volume = 11116.1673
---------------- Step 965000 ----- CPU = 5263.5652 (sec) ----------------
TotEng = -3278.4573 KinEng = 665.3392 Temp = 308.2977
PotEng = -3943.7965 E_bond = 0.1774 E_angle = 0.4223
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.1441
E_coul = 27089.7817 E_long = -31742.3221 Press = -346.5965
Volume = 10830.5274
---------------- Step 970000 ----- CPU = 5290.7919 (sec) ----------------
TotEng = -3273.3544 KinEng = 653.4200 Temp = 302.7747
PotEng = -3926.7743 E_bond = 0.4536 E_angle = 0.3847
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.6165
E_coul = 27046.8323 E_long = -31739.0614 Press = 430.5572
Volume = 11094.3368
---------------- Step 975000 ----- CPU = 5318.7925 (sec) ----------------
TotEng = -3315.6810 KinEng = 644.4296 Temp = 298.6088
PotEng = -3960.1107 E_bond = 0.1266 E_angle = 0.8017
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.9678
E_coul = 27086.4523 E_long = -31739.4590 Press = -1078.8788
Volume = 11209.0116
---------------- Step 980000 ----- CPU = 5345.8541 (sec) ----------------
TotEng = -3255.4620 KinEng = 659.8633 Temp = 305.7603
PotEng = -3915.3253 E_bond = 0.1699 E_angle = 0.5964
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.8763
E_coul = 27047.9943 E_long = -31735.9620 Press = 812.8172
Volume = 11000.6526
---------------- Step 985000 ----- CPU = 5373.3981 (sec) ----------------
TotEng = -3312.4679 KinEng = 632.7695 Temp = 293.2059
PotEng = -3945.2374 E_bond = 0.1912 E_angle = 0.4814
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2822
E_coul = 27056.4255 E_long = -31741.6178 Press = -31.5720
Volume = 11023.7375
---------------- Step 990000 ----- CPU = 5400.4995 (sec) ----------------
TotEng = -3298.8541 KinEng = 650.3788 Temp = 301.3655
PotEng = -3949.2328 E_bond = 0.1777 E_angle = 0.6989
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7216
E_coul = 27059.9555 E_long = -31741.7866 Press = -32.8818
Volume = 10833.4547
---------------- Step 995000 ----- CPU = 5428.0063 (sec) ----------------
TotEng = -3351.0410 KinEng = 604.9959 Temp = 280.3364
PotEng = -3956.0369 E_bond = 0.0583 E_angle = 0.8934
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.8203
E_coul = 26966.5003 E_long = -31740.3092 Press = 1080.0433
Volume = 10978.3113
adapt lambda = 0.5 q1 = -0.12 q2 = 0.03
---------------- Step 1000000 ----- CPU = 5455.5091 (sec) ----------------
TotEng = -3267.2967 KinEng = 637.5862 Temp = 295.4378
PotEng = -3904.8830 E_bond = 0.0683 E_angle = 1.4121
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.6050
E_coul = 27063.9425 E_long = -31740.9109 Press = 1212.8290
Volume = 10800.2400
---------------- Step 1005000 ----- CPU = 5481.0562 (sec) ----------------
TotEng = -3322.1844 KinEng = 626.3674 Temp = 290.2393
PotEng = -3948.5518 E_bond = 0.1063 E_angle = 1.1263
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6549
E_coul = 27039.5581 E_long = -31740.9975 Press = 206.3080
Volume = 10830.9183
---------------- Step 1010000 ----- CPU = 5506.4677 (sec) ----------------
TotEng = -3370.2804 KinEng = 631.3204 Temp = 292.5344
PotEng = -4001.6008 E_bond = 0.0843 E_angle = 0.5640
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6360
E_coul = 26969.7720 E_long = -31741.6571 Press = 508.5073
Volume = 10664.8108
---------------- Step 1015000 ----- CPU = 5532.0356 (sec) ----------------
TotEng = -3366.8562 KinEng = 611.9034 Temp = 283.5372
PotEng = -3978.7596 E_bond = 0.0302 E_angle = 0.7616
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9139
E_coul = 27033.1023 E_long = -31743.5676 Press = -412.6724
Volume = 10910.5627
---------------- Step 1020000 ----- CPU = 5557.1935 (sec) ----------------
TotEng = -3285.9448 KinEng = 634.2132 Temp = 293.8748
PotEng = -3920.1580 E_bond = 0.0508 E_angle = 0.5800
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6558
E_coul = 27072.4057 E_long = -31737.8503 Press = 20.9808
Volume = 11057.5762
---------------- Step 1025000 ----- CPU = 5584.5175 (sec) ----------------
TotEng = -3186.1889 KinEng = 674.0487 Temp = 312.3334
PotEng = -3860.2376 E_bond = 0.1214 E_angle = 0.7082
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.1706
E_coul = 27198.9424 E_long = -31741.1801 Press = -451.8001
Volume = 10978.9259
---------------- Step 1030000 ----- CPU = 5612.4199 (sec) ----------------
TotEng = -3268.8005 KinEng = 649.0254 Temp = 300.7384
PotEng = -3917.8259 E_bond = 0.5977 E_angle = 0.4121
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 654.1532
E_coul = 27167.7607 E_long = -31740.7496 Press = -1833.5028
Volume = 11118.4610
---------------- Step 1035000 ----- CPU = 5639.8240 (sec) ----------------
TotEng = -3300.5995 KinEng = 655.2452 Temp = 303.6204
PotEng = -3955.8447 E_bond = 0.3363 E_angle = 0.6628
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.2531
E_coul = 27015.4541 E_long = -31743.5509 Press = 777.5998
Volume = 10836.3682
---------------- Step 1040000 ----- CPU = 5666.6598 (sec) ----------------
TotEng = -3293.7881 KinEng = 673.5089 Temp = 312.0833
PotEng = -3967.2970 E_bond = 0.1746 E_angle = 1.0130
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.3940
E_coul = 27004.5633 E_long = -31742.4420 Press = 443.0995
Volume = 10997.7371
---------------- Step 1045000 ----- CPU = 5693.9374 (sec) ----------------
TotEng = -3304.4609 KinEng = 621.4099 Temp = 287.9422
PotEng = -3925.8708 E_bond = 0.1266 E_angle = 0.5168
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.0873
E_coul = 27096.6398 E_long = -31743.2413 Press = 76.7601
Volume = 10767.3489
---------------- Step 1050000 ----- CPU = 5721.0553 (sec) ----------------
TotEng = -3273.2837 KinEng = 649.3820 Temp = 300.9036
PotEng = -3922.6658 E_bond = 0.3487 E_angle = 0.9861
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5268
E_coul = 27063.8316 E_long = -31741.3590 Press = 335.3202
Volume = 11052.8736
---------------- Step 1055000 ----- CPU = 5748.2606 (sec) ----------------
TotEng = -3265.1778 KinEng = 670.5065 Temp = 310.6920
PotEng = -3935.6843 E_bond = 0.2427 E_angle = 0.5018
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.9939
E_coul = 27049.9142 E_long = -31740.3369 Press = 155.6322
Volume = 11144.4910
---------------- Step 1060000 ----- CPU = 5775.4142 (sec) ----------------
TotEng = -3285.2004 KinEng = 657.1456 Temp = 304.5010
PotEng = -3942.3460 E_bond = 0.1359 E_angle = 0.5374
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5544
E_coul = 27013.0758 E_long = -31738.6496 Press = 402.9728
Volume = 11263.2694
---------------- Step 1065000 ----- CPU = 5802.4928 (sec) ----------------
TotEng = -3379.7331 KinEng = 658.2947 Temp = 305.0335
PotEng = -4038.0278 E_bond = 0.1046 E_angle = 0.2559
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.4067
E_coul = 26899.3146 E_long = -31744.1097 Press = 637.5809
Volume = 10798.2448
---------------- Step 1070000 ----- CPU = 5829.8846 (sec) ----------------
TotEng = -3296.0396 KinEng = 670.5093 Temp = 310.6933
PotEng = -3966.5488 E_bond = 0.2977 E_angle = 0.9656
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0703
E_coul = 27040.7517 E_long = -31739.6341 Press = -526.4707
Volume = 11070.4270
---------------- Step 1075000 ----- CPU = 5857.3605 (sec) ----------------
TotEng = -3355.2177 KinEng = 599.4380 Temp = 277.7611
PotEng = -3954.6557 E_bond = 0.4287 E_angle = 0.6691
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.7657
E_coul = 27043.7208 E_long = -31743.2400 Press = -173.4126
Volume = 11019.2773
---------------- Step 1080000 ----- CPU = 5884.9808 (sec) ----------------
TotEng = -3327.6229 KinEng = 631.7655 Temp = 292.7407
PotEng = -3959.3884 E_bond = 0.1907 E_angle = 2.3481
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5682
E_coul = 27053.3349 E_long = -31739.8302 Press = -644.7825
Volume = 11018.0184
---------------- Step 1085000 ----- CPU = 5912.7604 (sec) ----------------
TotEng = -3227.3108 KinEng = 697.1573 Temp = 323.0412
PotEng = -3924.4681 E_bond = 0.2009 E_angle = 1.5920
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.8742
E_coul = 27033.6727 E_long = -31736.8079 Press = 1058.2920
Volume = 10853.7950
---------------- Step 1090000 ----- CPU = 5940.5714 (sec) ----------------
TotEng = -3254.0016 KinEng = 623.7545 Temp = 289.0286
PotEng = -3877.7561 E_bond = 1.1373 E_angle = 0.6034
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6468
E_coul = 27129.3564 E_long = -31740.4999 Press = 908.2142
Volume = 10816.0822
---------------- Step 1095000 ----- CPU = 5967.7545 (sec) ----------------
TotEng = -3297.6367 KinEng = 623.5207 Temp = 288.9203
PotEng = -3921.1574 E_bond = 0.5085 E_angle = 1.6807
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4191
E_coul = 27074.4517 E_long = -31740.2173 Press = 558.1540
Volume = 10810.2556
adapt lambda = 0.55 q1 = -0.132 q2 = 0.033
---------------- Step 1100000 ----- CPU = 5995.3082 (sec) ----------------
TotEng = -3355.3562 KinEng = 645.5019 Temp = 299.1057
PotEng = -4000.8580 E_bond = 0.1698 E_angle = 2.4500
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.9808
E_coul = 26974.3007 E_long = -31739.7593 Press = -109.5388
Volume = 11042.7570
---------------- Step 1105000 ----- CPU = 6020.1081 (sec) ----------------
TotEng = -3262.4145 KinEng = 645.3295 Temp = 299.0258
PotEng = -3907.7440 E_bond = 0.5359 E_angle = 1.3724
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6884
E_coul = 27125.8179 E_long = -31738.1586 Press = -883.3875
Volume = 11258.5015
---------------- Step 1110000 ----- CPU = 6045.4347 (sec) ----------------
TotEng = -3302.9750 KinEng = 648.5689 Temp = 300.5268
PotEng = -3951.5439 E_bond = 0.8309 E_angle = 1.3370
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8344
E_coul = 27022.5230 E_long = -31739.0693 Press = 289.7278
Volume = 11136.8494
---------------- Step 1115000 ----- CPU = 6071.0658 (sec) ----------------
TotEng = -3323.3904 KinEng = 614.4193 Temp = 284.7030
PotEng = -3937.8098 E_bond = 0.1780 E_angle = 1.4057
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.0862
E_coul = 27017.7256 E_long = -31740.2052 Press = 584.8691
Volume = 10981.9968
---------------- Step 1120000 ----- CPU = 6096.6461 (sec) ----------------
TotEng = -3291.2761 KinEng = 618.9428 Temp = 286.7990
PotEng = -3910.2188 E_bond = 0.1754 E_angle = 1.6738
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.7109
E_coul = 27114.2288 E_long = -31740.0077 Press = -479.1337
Volume = 10996.7324
---------------- Step 1125000 ----- CPU = 6124.1712 (sec) ----------------
TotEng = -3297.9798 KinEng = 663.9065 Temp = 307.6338
PotEng = -3961.8863 E_bond = 0.3787 E_angle = 1.7815
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.9881
E_coul = 27048.2562 E_long = -31740.2908 Press = 29.2145
Volume = 10771.5306
---------------- Step 1130000 ----- CPU = 6151.6567 (sec) ----------------
TotEng = -3268.7290 KinEng = 676.8439 Temp = 313.6286
PotEng = -3945.5729 E_bond = 0.1888 E_angle = 2.1936
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.8594
E_coul = 27033.9263 E_long = -31739.7410 Press = 628.5524
Volume = 10901.6875
---------------- Step 1135000 ----- CPU = 6178.9897 (sec) ----------------
TotEng = -3278.6233 KinEng = 644.8018 Temp = 298.7813
PotEng = -3923.4251 E_bond = 0.1835 E_angle = 0.6428
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1133
E_coul = 27102.0400 E_long = -31742.4046 Press = -43.4820
Volume = 10920.8013
---------------- Step 1140000 ----- CPU = 6206.8609 (sec) ----------------
TotEng = -3255.9464 KinEng = 675.5738 Temp = 313.0401
PotEng = -3931.5202 E_bond = 0.6534 E_angle = 1.0380
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4261
E_coul = 27102.3728 E_long = -31739.0104 Press = -853.7495
Volume = 11334.3397
---------------- Step 1145000 ----- CPU = 6234.0785 (sec) ----------------
TotEng = -3333.4441 KinEng = 655.8162 Temp = 303.8850
PotEng = -3989.2603 E_bond = 0.3946 E_angle = 1.3952
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5725
E_coul = 26976.8198 E_long = -31742.4423 Press = 299.5127
Volume = 11030.5154
---------------- Step 1150000 ----- CPU = 6260.9185 (sec) ----------------
TotEng = -3266.7227 KinEng = 671.3487 Temp = 311.0823
PotEng = -3938.0713 E_bond = 0.0089 E_angle = 1.7548
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2962
E_coul = 27046.1581 E_long = -31741.2893 Press = 350.4820
Volume = 11004.8704
---------------- Step 1155000 ----- CPU = 6288.2070 (sec) ----------------
TotEng = -3349.0587 KinEng = 640.8130 Temp = 296.9330
PotEng = -3989.8717 E_bond = 0.2771 E_angle = 0.3724
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0207
E_coul = 27018.5002 E_long = -31739.0422 Press = -490.3503
Volume = 10990.6739
---------------- Step 1160000 ----- CPU = 6315.5468 (sec) ----------------
TotEng = -3292.4634 KinEng = 665.8045 Temp = 308.5133
PotEng = -3958.2679 E_bond = 0.7057 E_angle = 1.0128
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2367
E_coul = 27041.4203 E_long = -31740.6435 Press = 147.7936
Volume = 10889.1991
---------------- Step 1165000 ----- CPU = 6343.1233 (sec) ----------------
TotEng = -3264.6487 KinEng = 661.5842 Temp = 306.5577
PotEng = -3926.2329 E_bond = 0.0696 E_angle = 0.9280
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.5204
E_coul = 27081.8202 E_long = -31741.5711 Press = 213.3478
Volume = 10912.5921
---------------- Step 1170000 ----- CPU = 6370.4315 (sec) ----------------
TotEng = -3271.1103 KinEng = 647.0333 Temp = 299.8153
PotEng = -3918.1436 E_bond = 0.3726 E_angle = 0.3383
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.4046
E_coul = 27142.1745 E_long = -31742.4336 Press = -732.2940
Volume = 10961.8772
---------------- Step 1175000 ----- CPU = 6397.0964 (sec) ----------------
TotEng = -3276.8463 KinEng = 679.2931 Temp = 314.7635
PotEng = -3956.1394 E_bond = 0.2694 E_angle = 0.4922
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5563
E_coul = 27084.9777 E_long = -31743.4350 Press = -837.9587
Volume = 11114.8374
---------------- Step 1180000 ----- CPU = 6423.7454 (sec) ----------------
TotEng = -3283.0027 KinEng = 641.0166 Temp = 297.0273
PotEng = -3924.0193 E_bond = 0.0155 E_angle = 1.6496
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6535
E_coul = 27110.0369 E_long = -31738.3748 Press = -749.1566
Volume = 11230.4745
---------------- Step 1185000 ----- CPU = 6450.4104 (sec) ----------------
TotEng = -3258.6016 KinEng = 689.6511 Temp = 319.5630
PotEng = -3948.2527 E_bond = 0.2917 E_angle = 0.5093
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4661
E_coul = 27025.6266 E_long = -31743.1464 Press = 443.1918
Volume = 10992.3074
---------------- Step 1190000 ----- CPU = 6477.0307 (sec) ----------------
TotEng = -3329.5598 KinEng = 649.3858 Temp = 300.9054
PotEng = -3978.9456 E_bond = 0.2473 E_angle = 2.5279
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8340
E_coul = 27009.1738 E_long = -31739.7286 Press = -359.5583
Volume = 11242.5436
---------------- Step 1195000 ----- CPU = 6504.1603 (sec) ----------------
TotEng = -3291.8085 KinEng = 689.0308 Temp = 319.2756
PotEng = -3980.8393 E_bond = 0.1927 E_angle = 2.1268
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.3796
E_coul = 26957.9750 E_long = -31740.5133 Press = 912.1444
Volume = 10980.7288
adapt lambda = 0.6 q1 = -0.144 q2 = 0.036
---------------- Step 1200000 ----- CPU = 6532.1322 (sec) ----------------
TotEng = -3340.0813 KinEng = 651.1782 Temp = 301.7359
PotEng = -3991.2595 E_bond = 0.0610 E_angle = 0.8759
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.8447
E_coul = 26946.0749 E_long = -31741.1159 Press = 669.6526
Volume = 11097.8786
---------------- Step 1205000 ----- CPU = 6557.6493 (sec) ----------------
TotEng = -3332.4495 KinEng = 651.0410 Temp = 301.6723
PotEng = -3983.4905 E_bond = 0.4455 E_angle = 1.1936
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.4299
E_coul = 26993.6187 E_long = -31742.1781 Press = -82.3029
Volume = 10933.4293
---------------- Step 1210000 ----- CPU = 6582.8397 (sec) ----------------
TotEng = -3366.7074 KinEng = 627.9388 Temp = 290.9675
PotEng = -3994.6463 E_bond = 0.4592 E_angle = 1.3608
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5754
E_coul = 26986.8920 E_long = -31743.9336 Press = 319.8718
Volume = 10872.3084
---------------- Step 1215000 ----- CPU = 6608.1520 (sec) ----------------
TotEng = -3348.5612 KinEng = 630.6632 Temp = 292.2299
PotEng = -3979.2245 E_bond = 0.0912 E_angle = 0.9799
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4426
E_coul = 27031.9707 E_long = -31743.7090 Press = -901.7494
Volume = 11192.4103
---------------- Step 1220000 ----- CPU = 6633.4809 (sec) ----------------
TotEng = -3326.4476 KinEng = 642.4740 Temp = 297.7026
PotEng = -3968.9216 E_bond = 0.6497 E_angle = 1.2762
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1579
E_coul = 27040.8864 E_long = -31741.8918 Press = -414.1583
Volume = 11011.7590
---------------- Step 1225000 ----- CPU = 6660.3728 (sec) ----------------
TotEng = -3313.4410 KinEng = 637.1978 Temp = 295.2578
PotEng = -3950.6389 E_bond = 0.1380 E_angle = 1.6805
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1282
E_coul = 27048.9013 E_long = -31740.4869 Press = -640.1059
Volume = 11387.1322
---------------- Step 1230000 ----- CPU = 6687.6387 (sec) ----------------
TotEng = -3341.9089 KinEng = 646.1536 Temp = 299.4077
PotEng = -3988.0625 E_bond = 0.1589 E_angle = 1.4546
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3037
E_coul = 26984.5350 E_long = -31742.5146 Press = 158.0704
Volume = 11083.8826
---------------- Step 1235000 ----- CPU = 6715.0726 (sec) ----------------
TotEng = -3320.9957 KinEng = 658.7408 Temp = 305.2402
PotEng = -3979.7365 E_bond = 0.2131 E_angle = 1.0962
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1157
E_coul = 26987.1061 E_long = -31739.2675 Press = 251.7259
Volume = 11075.6234
---------------- Step 1240000 ----- CPU = 6742.0648 (sec) ----------------
TotEng = -3272.6823 KinEng = 648.9115 Temp = 300.6856
PotEng = -3921.5938 E_bond = 0.1256 E_angle = 1.3533
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1112
E_coul = 27083.9984 E_long = -31741.1823 Press = 23.2190
Volume = 11080.3345
---------------- Step 1245000 ----- CPU = 6769.3455 (sec) ----------------
TotEng = -3325.8414 KinEng = 616.3810 Temp = 285.6120
PotEng = -3942.2224 E_bond = 0.1924 E_angle = 2.0046
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.6314
E_coul = 26991.9598 E_long = -31742.0105 Press = 1459.0501
Volume = 10851.3297
---------------- Step 1250000 ----- CPU = 6796.8464 (sec) ----------------
TotEng = -3270.9883 KinEng = 679.7603 Temp = 314.9800
PotEng = -3950.7486 E_bond = 0.4275 E_angle = 0.8154
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8884
E_coul = 27052.4303 E_long = -31740.3102 Press = -113.4267
Volume = 11096.7711
---------------- Step 1255000 ----- CPU = 6824.5157 (sec) ----------------
TotEng = -3317.5900 KinEng = 646.1773 Temp = 299.4186
PotEng = -3963.7673 E_bond = 0.2347 E_angle = 1.8932
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.0596
E_coul = 26970.1727 E_long = -31740.1274 Press = 597.8603
Volume = 11215.0282
---------------- Step 1260000 ----- CPU = 6851.6446 (sec) ----------------
TotEng = -3328.3876 KinEng = 639.6225 Temp = 296.3813
PotEng = -3968.0101 E_bond = 0.4655 E_angle = 2.0773
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.0611
E_coul = 27016.3441 E_long = -31738.9580 Press = 317.0501
Volume = 10974.9001
---------------- Step 1265000 ----- CPU = 6878.4535 (sec) ----------------
TotEng = -3229.3986 KinEng = 673.1428 Temp = 311.9136
PotEng = -3902.5414 E_bond = 0.5949 E_angle = 1.0042
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2829
E_coul = 27073.9794 E_long = -31741.4029 Press = 661.4470
Volume = 10975.1707
---------------- Step 1270000 ----- CPU = 6906.1090 (sec) ----------------
TotEng = -3356.8835 KinEng = 642.7307 Temp = 297.8216
PotEng = -3999.6141 E_bond = 0.2573 E_angle = 2.3329
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.3600
E_coul = 27004.8076 E_long = -31745.3720 Press = -168.2214
Volume = 10813.7198
---------------- Step 1275000 ----- CPU = 6933.3259 (sec) ----------------
TotEng = -3281.3893 KinEng = 639.3542 Temp = 296.2570
PotEng = -3920.7436 E_bond = 0.2269 E_angle = 2.5395
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4750
E_coul = 27104.6352 E_long = -31740.6202 Press = -533.3218
Volume = 10989.6413
---------------- Step 1280000 ----- CPU = 6961.0532 (sec) ----------------
TotEng = -3334.2023 KinEng = 646.3559 Temp = 299.5014
PotEng = -3980.5582 E_bond = 0.3829 E_angle = 1.8949
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0273
E_coul = 27014.3144 E_long = -31742.1777 Press = -150.8644
Volume = 10953.2265
---------------- Step 1285000 ----- CPU = 6988.4812 (sec) ----------------
TotEng = -3291.0439 KinEng = 682.5176 Temp = 316.2576
PotEng = -3973.5615 E_bond = 0.5953 E_angle = 1.4313
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4588
E_coul = 26982.4908 E_long = -31740.5377 Press = 539.4951
Volume = 11085.1183
---------------- Step 1290000 ----- CPU = 7015.2535 (sec) ----------------
TotEng = -3251.8250 KinEng = 675.2891 Temp = 312.9081
PotEng = -3927.1141 E_bond = 0.7790 E_angle = 1.2937
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5115
E_coul = 27064.0975 E_long = -31740.7958 Press = 296.1572
Volume = 11114.1048
---------------- Step 1295000 ----- CPU = 7042.4952 (sec) ----------------
TotEng = -3353.9002 KinEng = 642.3720 Temp = 297.6554
PotEng = -3996.2721 E_bond = 0.8201 E_angle = 0.7600
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.9011
E_coul = 26985.0693 E_long = -31742.8226 Press = -155.4115
Volume = 10922.5982
adapt lambda = 0.65 q1 = -0.156 q2 = 0.039
---------------- Step 1300000 ----- CPU = 7069.5776 (sec) ----------------
TotEng = -3321.4253 KinEng = 616.1819 Temp = 285.5197
PotEng = -3937.6072 E_bond = 0.7222 E_angle = 0.9021
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5425
E_coul = 27048.5340 E_long = -31741.3080 Press = 97.0778
Volume = 11066.1574
---------------- Step 1305000 ----- CPU = 7095.4811 (sec) ----------------
TotEng = -3274.6335 KinEng = 668.3755 Temp = 309.7046
PotEng = -3943.0090 E_bond = 0.4478 E_angle = 0.4106
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9049
E_coul = 27053.2858 E_long = -31740.0580 Press = -203.3015
Volume = 11140.2237
---------------- Step 1310000 ----- CPU = 7121.3702 (sec) ----------------
TotEng = -3370.2664 KinEng = 628.2346 Temp = 291.1045
PotEng = -3998.5010 E_bond = 0.5991 E_angle = 2.0384
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0634
E_coul = 26963.9064 E_long = -31744.1083 Press = 227.3852
Volume = 10996.5411
---------------- Step 1315000 ----- CPU = 7147.0561 (sec) ----------------
TotEng = -3264.9503 KinEng = 684.6398 Temp = 317.2410
PotEng = -3949.5901 E_bond = 0.5734 E_angle = 0.5974
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5418
E_coul = 27047.0065 E_long = -31740.3091 Press = -53.8572
Volume = 11116.2122
---------------- Step 1320000 ----- CPU = 7173.1664 (sec) ----------------
TotEng = -3325.3337 KinEng = 636.7933 Temp = 295.0704
PotEng = -3962.1270 E_bond = 0.2803 E_angle = 2.0851
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.8307
E_coul = 27025.5524 E_long = -31741.8756 Press = -195.2843
Volume = 11173.1478
---------------- Step 1325000 ----- CPU = 7200.6221 (sec) ----------------
TotEng = -3300.4001 KinEng = 639.7867 Temp = 296.4574
PotEng = -3940.1868 E_bond = 0.2963 E_angle = 1.8925
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5225
E_coul = 27082.1558 E_long = -31742.0539 Press = 50.2610
Volume = 10786.1861
---------------- Step 1330000 ----- CPU = 7228.1513 (sec) ----------------
TotEng = -3384.0093 KinEng = 621.2372 Temp = 287.8622
PotEng = -4005.2465 E_bond = 0.8196 E_angle = 1.5734
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.0943
E_coul = 27042.6773 E_long = -31742.4111 Press = -1875.4813
Volume = 11274.2162
---------------- Step 1335000 ----- CPU = 7255.2839 (sec) ----------------
TotEng = -3379.5408 KinEng = 620.2135 Temp = 287.3878
PotEng = -3999.7543 E_bond = 0.7096 E_angle = 1.2435
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8161
E_coul = 26991.7451 E_long = -31742.2687 Press = -385.1466
Volume = 11005.2815
---------------- Step 1340000 ----- CPU = 7282.7850 (sec) ----------------
TotEng = -3342.6837 KinEng = 615.6947 Temp = 285.2940
PotEng = -3958.3785 E_bond = 1.3046 E_angle = 0.2929
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.7517
E_coul = 27103.2124 E_long = -31740.9400 Press = -1508.7013
Volume = 11084.7566
---------------- Step 1345000 ----- CPU = 7310.2420 (sec) ----------------
TotEng = -3254.9318 KinEng = 641.8017 Temp = 297.3911
PotEng = -3896.7335 E_bond = 0.4114 E_angle = 1.3944
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.5930
E_coul = 27113.6942 E_long = -31740.8265 Press = 85.3338
Volume = 11105.3733
---------------- Step 1350000 ----- CPU = 7337.9602 (sec) ----------------
TotEng = -3353.8719 KinEng = 623.4506 Temp = 288.8878
PotEng = -3977.3225 E_bond = 0.3949 E_angle = 2.2115
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6491
E_coul = 26981.3783 E_long = -31738.9563 Press = 393.6827
Volume = 10803.9330
---------------- Step 1355000 ----- CPU = 7365.7517 (sec) ----------------
TotEng = -3325.7905 KinEng = 644.2732 Temp = 298.5363
PotEng = -3970.0637 E_bond = 1.1333 E_angle = 0.9280
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7748
E_coul = 27005.6327 E_long = -31740.5324 Press = 189.4937
Volume = 10958.5523
---------------- Step 1360000 ----- CPU = 7393.1114 (sec) ----------------
TotEng = -3217.7528 KinEng = 665.2754 Temp = 308.2681
PotEng = -3883.0283 E_bond = 0.2456 E_angle = 2.5143
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8235
E_coul = 27074.7950 E_long = -31741.4068 Press = 1267.1332
Volume = 11096.0444
---------------- Step 1365000 ----- CPU = 7421.4876 (sec) ----------------
TotEng = -3309.0672 KinEng = 657.0867 Temp = 304.4737
PotEng = -3966.1539 E_bond = 1.0764 E_angle = 2.5280
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1531
E_coul = 27026.3574 E_long = -31743.2688 Press = 260.0508
Volume = 10885.6848
---------------- Step 1370000 ----- CPU = 7448.9055 (sec) ----------------
TotEng = -3275.1721 KinEng = 633.6952 Temp = 293.6348
PotEng = -3908.8673 E_bond = 0.6948 E_angle = 1.8737
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.2418
E_coul = 27136.3623 E_long = -31741.0399 Press = -744.9744
Volume = 11058.0309
---------------- Step 1375000 ----- CPU = 7476.8787 (sec) ----------------
TotEng = -3288.6133 KinEng = 674.6234 Temp = 312.5997
PotEng = -3963.2367 E_bond = 0.3221 E_angle = 1.3543
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2978
E_coul = 27022.4542 E_long = -31742.6652 Press = 414.0321
Volume = 10907.3052
---------------- Step 1380000 ----- CPU = 7504.7890 (sec) ----------------
TotEng = -3300.0933 KinEng = 657.6485 Temp = 304.7340
PotEng = -3957.7418 E_bond = 1.2502 E_angle = 2.1792
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7074
E_coul = 27019.1938 E_long = -31743.0723 Press = 496.9406
Volume = 10814.6858
---------------- Step 1385000 ----- CPU = 7531.7434 (sec) ----------------
TotEng = -3319.5000 KinEng = 635.0022 Temp = 294.2404
PotEng = -3954.5022 E_bond = 0.5196 E_angle = 1.3701
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.0025
E_coul = 27062.0784 E_long = -31743.4728 Press = -308.8739
Volume = 11112.3503
---------------- Step 1390000 ----- CPU = 7559.1348 (sec) ----------------
TotEng = -3318.3020 KinEng = 643.8400 Temp = 298.3356
PotEng = -3962.1420 E_bond = 1.1680 E_angle = 1.1490
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4492
E_coul = 27054.9531 E_long = -31740.8614 Press = -473.0017
Volume = 10942.5218
---------------- Step 1395000 ----- CPU = 7586.5811 (sec) ----------------
TotEng = -3239.3674 KinEng = 643.7258 Temp = 298.2827
PotEng = -3883.0932 E_bond = 0.2258 E_angle = 1.4860
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.9650
E_coul = 27175.4138 E_long = -31741.1838 Press = -839.8894
Volume = 11113.0638
adapt lambda = 0.7 q1 = -0.168 q2 = 0.042
---------------- Step 1400000 ----- CPU = 7613.7431 (sec) ----------------
TotEng = -3337.7955 KinEng = 637.1956 Temp = 295.2568
PotEng = -3974.9912 E_bond = 0.8375 E_angle = 1.7703
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.1046
E_coul = 26993.2408 E_long = -31740.9443 Press = 349.6955
Volume = 10980.2158
---------------- Step 1405000 ----- CPU = 7639.9649 (sec) ----------------
TotEng = -3295.4581 KinEng = 641.5477 Temp = 297.2734
PotEng = -3937.0059 E_bond = 1.0666 E_angle = 0.9415
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1260
E_coul = 27069.7397 E_long = -31742.8797 Press = 372.2692
Volume = 10779.2018
---------------- Step 1410000 ----- CPU = 7666.0652 (sec) ----------------
TotEng = -3262.0895 KinEng = 653.9556 Temp = 303.0229
PotEng = -3916.0451 E_bond = 0.5347 E_angle = 1.5145
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.7181
E_coul = 27094.0218 E_long = -31740.8342 Press = -258.1934
Volume = 11108.8752
---------------- Step 1415000 ----- CPU = 7691.9044 (sec) ----------------
TotEng = -3246.9479 KinEng = 666.6781 Temp = 308.9181
PotEng = -3913.6260 E_bond = 0.6594 E_angle = 2.6786
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0275
E_coul = 27107.2779 E_long = -31741.2694 Press = -10.4779
Volume = 10979.6389
---------------- Step 1420000 ----- CPU = 7718.3640 (sec) ----------------
TotEng = -3272.3248 KinEng = 686.1649 Temp = 317.9477
PotEng = -3958.4898 E_bond = 0.9351 E_angle = 1.2596
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2028
E_coul = 27017.2667 E_long = -31743.1540 Press = 417.9996
Volume = 11046.4489
---------------- Step 1425000 ----- CPU = 7746.2967 (sec) ----------------
TotEng = -3325.6657 KinEng = 624.9324 Temp = 289.5744
PotEng = -3950.5981 E_bond = 0.2500 E_angle = 1.8376
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3781
E_coul = 27054.8231 E_long = -31742.8868 Press = 428.9249
Volume = 10659.0913
---------------- Step 1430000 ----- CPU = 7773.6047 (sec) ----------------
TotEng = -3258.6240 KinEng = 670.8535 Temp = 310.8528
PotEng = -3929.4775 E_bond = 0.5970 E_angle = 0.9294
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1838
E_coul = 27078.8052 E_long = -31740.9930 Press = -293.1907
Volume = 11318.5857
---------------- Step 1435000 ----- CPU = 7801.1324 (sec) ----------------
TotEng = -3342.8828 KinEng = 614.9354 Temp = 284.9421
PotEng = -3957.8181 E_bond = 0.8371 E_angle = 0.6746
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8162
E_coul = 27053.6670 E_long = -31743.8130 Press = 418.5909
Volume = 10642.6422
---------------- Step 1440000 ----- CPU = 7828.9273 (sec) ----------------
TotEng = -3259.5780 KinEng = 633.6444 Temp = 293.6113
PotEng = -3893.2224 E_bond = 1.8787 E_angle = 0.7920
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9942
E_coul = 27134.2148 E_long = -31743.1021 Press = -33.5964
Volume = 11150.5285
---------------- Step 1445000 ----- CPU = 7856.7135 (sec) ----------------
TotEng = -3318.8487 KinEng = 656.4507 Temp = 304.1790
PotEng = -3975.2994 E_bond = 0.5759 E_angle = 0.6426
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3072
E_coul = 27019.3479 E_long = -31741.1729 Press = -119.3736
Volume = 11075.0817
---------------- Step 1450000 ----- CPU = 7884.0803 (sec) ----------------
TotEng = -3328.2958 KinEng = 659.7781 Temp = 305.7208
PotEng = -3988.0739 E_bond = 1.2488 E_angle = 2.2241
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2080
E_coul = 27010.1902 E_long = -31739.9450 Press = -641.6638
Volume = 11073.6466
---------------- Step 1455000 ----- CPU = 7911.1412 (sec) ----------------
TotEng = -3328.6969 KinEng = 653.2047 Temp = 302.6749
PotEng = -3981.9016 E_bond = 0.7461 E_angle = 1.9842
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7060
E_coul = 27011.9628 E_long = -31744.3007 Press = -100.6374
Volume = 10926.9422
---------------- Step 1460000 ----- CPU = 7938.6505 (sec) ----------------
TotEng = -3263.7893 KinEng = 631.4495 Temp = 292.5942
PotEng = -3895.2388 E_bond = 0.4090 E_angle = 1.2068
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5716
E_coul = 27063.7415 E_long = -31743.1678 Press = 950.0470
Volume = 11196.3940
---------------- Step 1465000 ----- CPU = 7965.5022 (sec) ----------------
TotEng = -3342.7870 KinEng = 625.7111 Temp = 289.9352
PotEng = -3968.4981 E_bond = 0.7276 E_angle = 1.7130
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1035
E_coul = 27023.0020 E_long = -31743.0442 Press = 35.5848
Volume = 10906.6911
---------------- Step 1470000 ----- CPU = 7992.9626 (sec) ----------------
TotEng = -3278.4986 KinEng = 630.0354 Temp = 291.9390
PotEng = -3908.5339 E_bond = 0.7919 E_angle = 1.7751
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.7906
E_coul = 27084.3975 E_long = -31740.2891 Press = -317.5109
Volume = 11427.1024
---------------- Step 1475000 ----- CPU = 8021.1302 (sec) ----------------
TotEng = -3380.6273 KinEng = 639.3194 Temp = 296.2409
PotEng = -4019.9467 E_bond = 0.5352 E_angle = 2.7005
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.9826
E_coul = 26899.6283 E_long = -31738.7933 Press = 447.1146
Volume = 11230.3227
---------------- Step 1480000 ----- CPU = 8048.5231 (sec) ----------------
TotEng = -3414.8441 KinEng = 626.6257 Temp = 290.3590
PotEng = -4041.4698 E_bond = 0.2896 E_angle = 2.5661
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.4202
E_coul = 26908.0253 E_long = -31743.7711 Press = 556.1708
Volume = 10866.7661
---------------- Step 1485000 ----- CPU = 8075.9378 (sec) ----------------
TotEng = -3296.4528 KinEng = 658.8590 Temp = 305.2949
PotEng = -3955.3118 E_bond = 1.3459 E_angle = 0.9571
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.0921
E_coul = 26990.9891 E_long = -31741.6960 Press = 1448.8294
Volume = 10806.8348
---------------- Step 1490000 ----- CPU = 8103.6033 (sec) ----------------
TotEng = -3283.4419 KinEng = 668.7475 Temp = 309.8770
PotEng = -3952.1894 E_bond = 1.2833 E_angle = 2.2137
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2051
E_coul = 27046.5012 E_long = -31742.3927 Press = 628.9855
Volume = 10718.0288
---------------- Step 1495000 ----- CPU = 8131.3398 (sec) ----------------
TotEng = -3249.3485 KinEng = 652.1038 Temp = 302.1648
PotEng = -3901.4523 E_bond = 0.7830 E_angle = 1.3550
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8364
E_coul = 27089.7113 E_long = -31742.1380 Press = 130.3557
Volume = 11122.7210
adapt lambda = 0.75 q1 = -0.18 q2 = 0.045
---------------- Step 1500000 ----- CPU = 8158.7206 (sec) ----------------
TotEng = -3345.1650 KinEng = 632.5554 Temp = 293.1066
PotEng = -3977.7203 E_bond = 0.5328 E_angle = 1.2104
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8100
E_coul = 27021.6915 E_long = -31744.9649 Press = 185.6905
Volume = 10827.0834
---------------- Step 1505000 ----- CPU = 8184.6527 (sec) ----------------
TotEng = -3356.8611 KinEng = 638.5133 Temp = 295.8674
PotEng = -3995.3744 E_bond = 0.3164 E_angle = 1.4629
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.4904
E_coul = 26994.2269 E_long = -31741.8709 Press = -274.9885
Volume = 11011.3832
---------------- Step 1510000 ----- CPU = 8210.3296 (sec) ----------------
TotEng = -3264.7092 KinEng = 657.5692 Temp = 304.6973
PotEng = -3922.2784 E_bond = 0.3041 E_angle = 2.4702
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.2806
E_coul = 27111.5082 E_long = -31742.8414 Press = -187.9682
Volume = 10927.1372
---------------- Step 1515000 ----- CPU = 8235.8421 (sec) ----------------
TotEng = -3339.9994 KinEng = 626.8422 Temp = 290.4593
PotEng = -3966.8416 E_bond = 0.5534 E_angle = 2.0982
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8584
E_coul = 27026.1277 E_long = -31740.4793 Press = 100.8718
Volume = 10840.9880
---------------- Step 1520000 ----- CPU = 8261.7904 (sec) ----------------
TotEng = -3272.2512 KinEng = 642.9603 Temp = 297.9280
PotEng = -3915.2115 E_bond = 1.2007 E_angle = 1.3120
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5660
E_coul = 27052.8958 E_long = -31743.1859 Press = 823.5532
Volume = 11016.7914
---------------- Step 1525000 ----- CPU = 8289.5561 (sec) ----------------
TotEng = -3321.9500 KinEng = 643.5047 Temp = 298.1802
PotEng = -3965.4547 E_bond = 0.5927 E_angle = 0.3605
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.0272
E_coul = 26971.4148 E_long = -31741.8498 Press = 772.5237
Volume = 11110.3218
---------------- Step 1530000 ----- CPU = 8317.6469 (sec) ----------------
TotEng = -3360.6554 KinEng = 636.2195 Temp = 294.8045
PotEng = -3996.8750 E_bond = 0.7981 E_angle = 0.5705
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.3867
E_coul = 26980.3214 E_long = -31743.9517 Press = -152.3108
Volume = 11006.4919
---------------- Step 1535000 ----- CPU = 8344.7965 (sec) ----------------
TotEng = -3313.1967 KinEng = 666.6414 Temp = 308.9011
PotEng = -3979.8381 E_bond = 1.1262 E_angle = 0.9562
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.8698
E_coul = 27023.3331 E_long = -31742.1234 Press = -408.2659
Volume = 11068.0187
---------------- Step 1540000 ----- CPU = 8372.5150 (sec) ----------------
TotEng = -3237.3802 KinEng = 658.2338 Temp = 305.0052
PotEng = -3895.6140 E_bond = 0.4659 E_angle = 2.7845
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.5999
E_coul = 27173.4730 E_long = -31737.9372 Press = -736.6780
Volume = 10898.2196
---------------- Step 1545000 ----- CPU = 8400.3663 (sec) ----------------
TotEng = -3307.2401 KinEng = 623.6958 Temp = 289.0014
PotEng = -3930.9359 E_bond = 1.3150 E_angle = 1.6111
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5992
E_coul = 27052.9134 E_long = -31742.3747 Press = 781.1830
Volume = 10805.5328
---------------- Step 1550000 ----- CPU = 8427.5006 (sec) ----------------
TotEng = -3320.8660 KinEng = 638.9799 Temp = 296.0836
PotEng = -3959.8460 E_bond = 0.6301 E_angle = 2.1943
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7784
E_coul = 27060.8622 E_long = -31741.3109 Press = -538.9203
Volume = 10821.1122
---------------- Step 1555000 ----- CPU = 8454.6598 (sec) ----------------
TotEng = -3265.6755 KinEng = 664.3541 Temp = 307.8412
PotEng = -3930.0296 E_bond = 0.4226 E_angle = 1.9918
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.9651
E_coul = 27084.8721 E_long = -31742.2811 Press = -102.8115
Volume = 10907.7282
---------------- Step 1560000 ----- CPU = 8482.0728 (sec) ----------------
TotEng = -3273.1593 KinEng = 646.0304 Temp = 299.3506
PotEng = -3919.1897 E_bond = 1.1588 E_angle = 1.1648
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6872
E_coul = 27078.6705 E_long = -31740.8711 Press = -80.2086
Volume = 11024.3450
---------------- Step 1565000 ----- CPU = 8509.7071 (sec) ----------------
TotEng = -3270.6208 KinEng = 653.2085 Temp = 302.6767
PotEng = -3923.8292 E_bond = 0.2792 E_angle = 2.7830
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6908
E_coul = 27037.1409 E_long = -31741.7231 Press = 876.2949
Volume = 10910.6870
---------------- Step 1570000 ----- CPU = 8536.8010 (sec) ----------------
TotEng = -3325.9349 KinEng = 646.3388 Temp = 299.4935
PotEng = -3972.2736 E_bond = 0.7875 E_angle = 0.5667
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.1741
E_coul = 26982.3365 E_long = -31743.1385 Press = 425.8262
Volume = 11124.1749
---------------- Step 1575000 ----- CPU = 8563.9276 (sec) ----------------
TotEng = -3311.5706 KinEng = 642.8058 Temp = 297.8564
PotEng = -3954.3764 E_bond = 0.6817 E_angle = 0.7578
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.0048
E_coul = 27096.4970 E_long = -31740.3177 Press = -1382.2522
Volume = 11027.7746
---------------- Step 1580000 ----- CPU = 8591.4251 (sec) ----------------
TotEng = -3281.9540 KinEng = 684.2291 Temp = 317.0507
PotEng = -3966.1831 E_bond = 0.5997 E_angle = 0.7839
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.0730
E_coul = 27043.3525 E_long = -31738.9923 Press = -779.9540
Volume = 11213.6112
---------------- Step 1585000 ----- CPU = 8619.6780 (sec) ----------------
TotEng = -3242.8287 KinEng = 648.0810 Temp = 300.3008
PotEng = -3890.9097 E_bond = 0.7124 E_angle = 0.5087
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 662.8121
E_coul = 27185.8677 E_long = -31740.8105 Press = -1184.0377
Volume = 11293.3578
---------------- Step 1590000 ----- CPU = 8647.2071 (sec) ----------------
TotEng = -3277.3748 KinEng = 666.6508 Temp = 308.9054
PotEng = -3944.0256 E_bond = 0.1946 E_angle = 0.5970
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9631
E_coul = 27075.3094 E_long = -31742.0898 Press = -449.0253
Volume = 11087.0834
---------------- Step 1595000 ----- CPU = 8674.7155 (sec) ----------------
TotEng = -3263.4050 KinEng = 649.7336 Temp = 301.0665
PotEng = -3913.1386 E_bond = 0.8400 E_angle = 2.7077
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.8821
E_coul = 27100.9041 E_long = -31742.4725 Press = 126.2520
Volume = 10877.9606
adapt lambda = 0.8 q1 = -0.192 q2 = 0.048
---------------- Step 1600000 ----- CPU = 8702.1745 (sec) ----------------
TotEng = -3250.7396 KinEng = 669.7291 Temp = 310.3318
PotEng = -3920.4687 E_bond = 0.6962 E_angle = 0.7018
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 650.5556
E_coul = 27171.2796 E_long = -31743.7019 Press = -1665.9809
Volume = 11195.9641
---------------- Step 1605000 ----- CPU = 8728.1059 (sec) ----------------
TotEng = -3282.0729 KinEng = 666.3034 Temp = 308.7445
PotEng = -3948.3763 E_bond = 0.2207 E_angle = 0.9340
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0397
E_coul = 27048.7321 E_long = -31743.3027 Press = 245.5216
Volume = 10827.5646
---------------- Step 1610000 ----- CPU = 8754.0132 (sec) ----------------
TotEng = -3220.3464 KinEng = 688.0942 Temp = 318.8416
PotEng = -3908.4407 E_bond = 0.6464 E_angle = 1.0090
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5504
E_coul = 27140.8921 E_long = -31742.5385 Press = -583.0791
Volume = 11056.1303
---------------- Step 1615000 ----- CPU = 8780.1919 (sec) ----------------
TotEng = -3297.6174 KinEng = 656.5300 Temp = 304.2158
PotEng = -3954.1475 E_bond = 0.8971 E_angle = 0.5458
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6595
E_coul = 27041.0626 E_long = -31742.3124 Press = 179.0412
Volume = 10993.8499
---------------- Step 1620000 ----- CPU = 8805.9566 (sec) ----------------
TotEng = -3338.7885 KinEng = 607.4102 Temp = 281.4552
PotEng = -3946.1987 E_bond = 0.9123 E_angle = 2.1515
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5335
E_coul = 27043.0688 E_long = -31736.8648 Press = -241.5570
Volume = 11227.9030
---------------- Step 1625000 ----- CPU = 8832.8488 (sec) ----------------
TotEng = -3294.0897 KinEng = 624.5277 Temp = 289.3869
PotEng = -3918.6173 E_bond = 0.2604 E_angle = 2.2712
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7590
E_coul = 27082.0292 E_long = -31740.9371 Press = -47.3053
Volume = 11112.4614
---------------- Step 1630000 ----- CPU = 8861.0426 (sec) ----------------
TotEng = -3317.2526 KinEng = 642.2928 Temp = 297.6187
PotEng = -3959.5454 E_bond = 1.7470 E_angle = 1.2989
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7558
E_coul = 27041.5839 E_long = -31741.9311 Press = -365.1603
Volume = 11121.2676
---------------- Step 1635000 ----- CPU = 8888.7190 (sec) ----------------
TotEng = -3356.6019 KinEng = 642.8444 Temp = 297.8743
PotEng = -3999.4463 E_bond = 0.2590 E_angle = 1.2884
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.5352
E_coul = 27051.3760 E_long = -31741.9049 Press = -1660.4330
Volume = 11119.5193
---------------- Step 1640000 ----- CPU = 8916.5475 (sec) ----------------
TotEng = -3274.0205 KinEng = 614.2550 Temp = 284.6268
PotEng = -3888.2754 E_bond = 0.5851 E_angle = 1.1279
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.7373
E_coul = 27084.8478 E_long = -31743.5735 Press = 911.0706
Volume = 11080.2210
---------------- Step 1645000 ----- CPU = 8944.0001 (sec) ----------------
TotEng = -3326.1006 KinEng = 656.0583 Temp = 303.9972
PotEng = -3982.1589 E_bond = 0.7088 E_angle = 0.6643
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3621
E_coul = 27052.5062 E_long = -31745.4002 Press = -765.8215
Volume = 10948.6464
---------------- Step 1650000 ----- CPU = 8971.2351 (sec) ----------------
TotEng = -3326.9195 KinEng = 640.8257 Temp = 296.9389
PotEng = -3967.7452 E_bond = 2.1768 E_angle = 0.5854
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.2798
E_coul = 26999.9878 E_long = -31740.7750 Press = 1164.6287
Volume = 10668.2662
---------------- Step 1655000 ----- CPU = 8999.2594 (sec) ----------------
TotEng = -3294.1071 KinEng = 671.5255 Temp = 311.1642
PotEng = -3965.6326 E_bond = 1.7074 E_angle = 1.7516
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.8796
E_coul = 27057.2758 E_long = -31742.2470 Press = -703.7251
Volume = 10975.0455
---------------- Step 1660000 ----- CPU = 9027.0375 (sec) ----------------
TotEng = -3283.6380 KinEng = 679.8785 Temp = 315.0347
PotEng = -3963.5165 E_bond = 0.5767 E_angle = 1.6123
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0242
E_coul = 27020.3325 E_long = -31742.0622 Press = 459.7210
Volume = 10962.7621
---------------- Step 1665000 ----- CPU = 9054.4130 (sec) ----------------
TotEng = -3376.6616 KinEng = 618.8926 Temp = 286.7758
PotEng = -3995.5542 E_bond = 2.1128 E_angle = 1.2483
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5957
E_coul = 27032.5741 E_long = -31742.0851 Press = -1623.8570
Volume = 11178.8228
---------------- Step 1670000 ----- CPU = 9081.8358 (sec) ----------------
TotEng = -3322.2957 KinEng = 627.3250 Temp = 290.6831
PotEng = -3949.6207 E_bond = 1.0414 E_angle = 2.0675
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.1752
E_coul = 27096.1217 E_long = -31742.0264 Press = -1104.9030
Volume = 11131.2431
---------------- Step 1675000 ----- CPU = 9109.5433 (sec) ----------------
TotEng = -3386.8801 KinEng = 656.4844 Temp = 304.1946
PotEng = -4043.3645 E_bond = 0.8850 E_angle = 3.7450
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.4161
E_coul = 26877.9055 E_long = -31742.3161 Press = 819.2238
Volume = 10749.2476
---------------- Step 1680000 ----- CPU = 9136.6909 (sec) ----------------
TotEng = -3291.9874 KinEng = 670.2096 Temp = 310.5544
PotEng = -3962.1969 E_bond = 1.2786 E_angle = 1.6475
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1291
E_coul = 27020.4145 E_long = -31740.6667 Press = -11.7377
Volume = 11114.0334
---------------- Step 1685000 ----- CPU = 9163.9512 (sec) ----------------
TotEng = -3289.1361 KinEng = 643.7646 Temp = 298.3006
PotEng = -3932.9006 E_bond = 1.7181 E_angle = 3.6054
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0999
E_coul = 27056.5379 E_long = -31741.8620 Press = 388.2544
Volume = 10712.9806
---------------- Step 1690000 ----- CPU = 9191.2235 (sec) ----------------
TotEng = -3353.9799 KinEng = 638.0864 Temp = 295.6696
PotEng = -3992.0663 E_bond = 1.1169 E_angle = 2.3642
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3010
E_coul = 27028.8012 E_long = -31746.6496 Press = -709.9731
Volume = 10816.0977
---------------- Step 1695000 ----- CPU = 9220.2629 (sec) ----------------
TotEng = -3299.5345 KinEng = 641.1494 Temp = 297.0889
PotEng = -3940.6839 E_bond = 2.5632 E_angle = 1.8462
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.1720
E_coul = 27081.5186 E_long = -31743.7840 Press = -680.7639
Volume = 11177.7932
adapt lambda = 0.85 q1 = -0.204 q2 = 0.051
---------------- Step 1700000 ----- CPU = 9247.4453 (sec) ----------------
TotEng = -3344.4979 KinEng = 586.8425 Temp = 271.9247
PotEng = -3931.3404 E_bond = 2.4986 E_angle = 1.8795
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9996
E_coul = 27005.2915 E_long = -31743.0095 Press = 1134.7106
Volume = 11144.1215
---------------- Step 1705000 ----- CPU = 9272.9179 (sec) ----------------
TotEng = -3273.0570 KinEng = 630.2335 Temp = 292.0308
PotEng = -3903.2905 E_bond = 1.3093 E_angle = 3.7181
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3591
E_coul = 27130.2550 E_long = -31737.9319 Press = -468.9740
Volume = 11040.7881
---------------- Step 1710000 ----- CPU = 9298.6768 (sec) ----------------
TotEng = -3341.6943 KinEng = 651.7198 Temp = 301.9869
PotEng = -3993.4141 E_bond = 3.2876 E_angle = 1.2335
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.9507
E_coul = 26956.2686 E_long = -31742.1545 Press = 382.8114
Volume = 10897.0774
---------------- Step 1715000 ----- CPU = 9324.3202 (sec) ----------------
TotEng = -3314.9907 KinEng = 632.0179 Temp = 292.8576
PotEng = -3947.0086 E_bond = 2.1843 E_angle = 1.0760
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2481
E_coul = 27083.6446 E_long = -31742.1616 Press = -840.4753
Volume = 11197.1165
---------------- Step 1720000 ----- CPU = 9350.0811 (sec) ----------------
TotEng = -3291.1433 KinEng = 638.3287 Temp = 295.7819
PotEng = -3929.4720 E_bond = 0.3611 E_angle = 2.6361
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.9819
E_coul = 27028.7016 E_long = -31740.1527 Press = 1100.0247
Volume = 10831.9532
---------------- Step 1725000 ----- CPU = 9377.7019 (sec) ----------------
TotEng = -3265.3700 KinEng = 644.0159 Temp = 298.4171
PotEng = -3909.3859 E_bond = 1.0543 E_angle = 2.0693
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2585
E_coul = 27097.7846 E_long = -31740.5527 Press = 248.2863
Volume = 10970.8985
---------------- Step 1730000 ----- CPU = 9404.3579 (sec) ----------------
TotEng = -3321.6739 KinEng = 650.0304 Temp = 301.2041
PotEng = -3971.7043 E_bond = 1.1326 E_angle = 0.9370
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6267
E_coul = 26991.9536 E_long = -31742.3543 Press = 370.9957
Volume = 11052.4194
---------------- Step 1735000 ----- CPU = 9431.9990 (sec) ----------------
TotEng = -3279.8672 KinEng = 658.1066 Temp = 304.9463
PotEng = -3937.9738 E_bond = 0.6331 E_angle = 2.8110
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0743
E_coul = 27079.3388 E_long = -31741.8309 Press = 6.1742
Volume = 10872.5133
---------------- Step 1740000 ----- CPU = 9459.8451 (sec) ----------------
TotEng = -3318.6969 KinEng = 612.6673 Temp = 283.8911
PotEng = -3931.3641 E_bond = 1.1874 E_angle = 2.8012
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.2208
E_coul = 27014.5620 E_long = -31741.1356 Press = 961.6831
Volume = 11010.1971
---------------- Step 1745000 ----- CPU = 9487.1572 (sec) ----------------
TotEng = -3286.2267 KinEng = 643.8020 Temp = 298.3180
PotEng = -3930.0287 E_bond = 0.3156 E_angle = 1.2917
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8600
E_coul = 27084.3277 E_long = -31743.8237 Press = -125.4353
Volume = 10923.9773
---------------- Step 1750000 ----- CPU = 9515.5625 (sec) ----------------
TotEng = -3233.5847 KinEng = 671.0918 Temp = 310.9632
PotEng = -3904.6765 E_bond = 0.9461 E_angle = 0.5587
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.9153
E_coul = 27163.9139 E_long = -31742.0105 Press = -830.8400
Volume = 10740.4021
---------------- Step 1755000 ----- CPU = 9543.4076 (sec) ----------------
TotEng = -3361.0623 KinEng = 631.6734 Temp = 292.6980
PotEng = -3992.7357 E_bond = 0.5241 E_angle = 1.6114
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5886
E_coul = 26974.7243 E_long = -31743.1841 Press = 740.8877
Volume = 10694.8199
---------------- Step 1760000 ----- CPU = 9570.8720 (sec) ----------------
TotEng = -3262.8649 KinEng = 670.6155 Temp = 310.7426
PotEng = -3933.4804 E_bond = 0.6504 E_angle = 2.1297
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.7037
E_coul = 27059.4850 E_long = -31740.4492 Press = 4.1460
Volume = 11084.2632
---------------- Step 1765000 ----- CPU = 9598.6363 (sec) ----------------
TotEng = -3362.1902 KinEng = 630.6838 Temp = 292.2394
PotEng = -3992.8740 E_bond = 1.7642 E_angle = 0.5810
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.7664
E_coul = 26998.4100 E_long = -31740.3957 Press = 41.2656
Volume = 10831.5999
---------------- Step 1770000 ----- CPU = 9625.9463 (sec) ----------------
TotEng = -3242.7814 KinEng = 661.5622 Temp = 306.5475
PotEng = -3904.3437 E_bond = 0.7333 E_angle = 2.0189
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.6969
E_coul = 27091.4457 E_long = -31741.2385 Press = 270.7477
Volume = 11088.5169
---------------- Step 1775000 ----- CPU = 9653.4704 (sec) ----------------
TotEng = -3361.7576 KinEng = 619.0674 Temp = 286.8567
PotEng = -3980.8250 E_bond = 2.0874 E_angle = 0.8092
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3002
E_coul = 26995.3575 E_long = -31742.3793 Press = 367.5126
Volume = 10839.2946
---------------- Step 1780000 ----- CPU = 9681.2595 (sec) ----------------
TotEng = -3343.1413 KinEng = 648.5328 Temp = 300.5101
PotEng = -3991.6741 E_bond = 1.2073 E_angle = 3.4880
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.7658
E_coul = 26954.4497 E_long = -31745.5849 Press = 941.5814
Volume = 10790.8135
---------------- Step 1785000 ----- CPU = 9709.1289 (sec) ----------------
TotEng = -3306.5713 KinEng = 620.1236 Temp = 287.3462
PotEng = -3926.6949 E_bond = 1.0278 E_angle = 2.6185
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2431
E_coul = 27064.4789 E_long = -31741.0633 Press = -131.3086
Volume = 11277.2418
---------------- Step 1790000 ----- CPU = 9736.1426 (sec) ----------------
TotEng = -3305.3248 KinEng = 620.9530 Temp = 287.7305
PotEng = -3926.2778 E_bond = 1.1949 E_angle = 2.2597
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.4636
E_coul = 27133.2054 E_long = -31744.4014 Press = -975.6871
Volume = 10950.7282
---------------- Step 1795000 ----- CPU = 9763.6369 (sec) ----------------
TotEng = -3301.2212 KinEng = 652.6189 Temp = 302.4035
PotEng = -3953.8401 E_bond = 2.2973 E_angle = 1.0103
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8615
E_coul = 27024.2921 E_long = -31744.3013 Press = 352.5576
Volume = 11005.2270
adapt lambda = 0.9 q1 = -0.216 q2 = 0.054
---------------- Step 1800000 ----- CPU = 9791.2685 (sec) ----------------
TotEng = -3379.3908 KinEng = 634.7985 Temp = 294.1460
PotEng = -4014.1893 E_bond = 2.4179 E_angle = 0.3965
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2167
E_coul = 26961.5596 E_long = -31744.7800 Press = -49.4832
Volume = 10941.0018
---------------- Step 1805000 ----- CPU = 9817.5833 (sec) ----------------
TotEng = -3243.2770 KinEng = 677.0118 Temp = 313.7064
PotEng = -3920.2887 E_bond = 2.3630 E_angle = 1.4040
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.8503
E_coul = 27033.0973 E_long = -31743.0033 Press = 1193.9034
Volume = 10913.4504
---------------- Step 1810000 ----- CPU = 9843.1415 (sec) ----------------
TotEng = -3288.7390 KinEng = 672.7867 Temp = 311.7486
PotEng = -3961.5257 E_bond = 1.9466 E_angle = 1.1726
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.9870
E_coul = 27016.2302 E_long = -31743.8622 Press = 545.1610
Volume = 10965.1848
---------------- Step 1815000 ----- CPU = 9868.7161 (sec) ----------------
TotEng = -3269.9450 KinEng = 646.6111 Temp = 299.6196
PotEng = -3916.5561 E_bond = 1.6205 E_angle = 1.5431
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.7666
E_coul = 27142.5356 E_long = -31741.0219 Press = -1339.4612
Volume = 11202.6310
---------------- Step 1820000 ----- CPU = 9894.3465 (sec) ----------------
TotEng = -3294.4987 KinEng = 660.3231 Temp = 305.9734
PotEng = -3954.8218 E_bond = 0.6606 E_angle = 1.4983
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6073
E_coul = 27052.1608 E_long = -31740.7488 Press = -824.0696
Volume = 11385.3813
---------------- Step 1825000 ----- CPU = 9921.3560 (sec) ----------------
TotEng = -3357.1672 KinEng = 631.8538 Temp = 292.7816
PotEng = -3989.0210 E_bond = 1.7848 E_angle = 1.5751
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.3779
E_coul = 26943.1130 E_long = -31740.8718 Press = 1065.9162
Volume = 10859.5895
---------------- Step 1830000 ----- CPU = 9949.0659 (sec) ----------------
TotEng = -3305.3174 KinEng = 629.1116 Temp = 291.5109
PotEng = -3934.4290 E_bond = 2.1808 E_angle = 0.9561
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5322
E_coul = 27060.8220 E_long = -31743.9202 Press = 346.1526
Volume = 11077.0374
---------------- Step 1835000 ----- CPU = 9976.3919 (sec) ----------------
TotEng = -3266.6282 KinEng = 640.7885 Temp = 296.9216
PotEng = -3907.4167 E_bond = 1.0553 E_angle = 2.3164
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.6001
E_coul = 27150.7514 E_long = -31743.1400 Press = -441.8682
Volume = 10824.3721
---------------- Step 1840000 ----- CPU = 10003.6995 (sec) ----------------
TotEng = -3356.9361 KinEng = 646.0339 Temp = 299.3522
PotEng = -4002.9700 E_bond = 1.9056 E_angle = 1.5813
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4655
E_coul = 26963.2706 E_long = -31741.1930 Press = 25.6501
Volume = 11054.3835
---------------- Step 1845000 ----- CPU = 10031.3645 (sec) ----------------
TotEng = -3284.3593 KinEng = 629.3604 Temp = 291.6262
PotEng = -3913.7197 E_bond = 0.9225 E_angle = 1.2858
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 666.6665
E_coul = 27163.7650 E_long = -31746.3596 Press = -942.2594
Volume = 10886.0566
---------------- Step 1850000 ----- CPU = 10058.4903 (sec) ----------------
TotEng = -3317.0569 KinEng = 630.2441 Temp = 292.0357
PotEng = -3947.3010 E_bond = 0.2069 E_angle = 1.1203
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1931
E_coul = 27072.5922 E_long = -31742.4135 Press = -239.6454
Volume = 10949.3818
---------------- Step 1855000 ----- CPU = 10085.5796 (sec) ----------------
TotEng = -3340.7895 KinEng = 644.9918 Temp = 298.8693
PotEng = -3985.7812 E_bond = 1.0922 E_angle = 1.0956
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4501
E_coul = 27025.3692 E_long = -31744.7883 Press = -843.8049
Volume = 11089.4619
---------------- Step 1860000 ----- CPU = 10113.6354 (sec) ----------------
TotEng = -3285.2091 KinEng = 687.2632 Temp = 318.4566
PotEng = -3972.4723 E_bond = 0.5432 E_angle = 1.1415
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7270
E_coul = 27038.7581 E_long = -31745.6421 Press = 303.1647
Volume = 10741.2666
---------------- Step 1865000 ----- CPU = 10140.7859 (sec) ----------------
TotEng = -3318.3288 KinEng = 652.5997 Temp = 302.3946
PotEng = -3970.9284 E_bond = 1.3815 E_angle = 0.5290
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5626
E_coul = 27014.1152 E_long = -31741.5168 Press = 260.2012
Volume = 10941.6639
---------------- Step 1870000 ----- CPU = 10168.9779 (sec) ----------------
TotEng = -3289.2074 KinEng = 625.7927 Temp = 289.9730
PotEng = -3915.0001 E_bond = 2.4189 E_angle = 0.8856
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.8424
E_coul = 27137.8120 E_long = -31742.9591 Press = -1060.2243
Volume = 10947.4942
---------------- Step 1875000 ----- CPU = 10196.2845 (sec) ----------------
TotEng = -3323.8430 KinEng = 648.7087 Temp = 300.5916
PotEng = -3972.5517 E_bond = 0.9281 E_angle = 1.5645
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1121
E_coul = 27008.5536 E_long = -31742.7100 Press = 562.7126
Volume = 10841.0076
---------------- Step 1880000 ----- CPU = 10223.4917 (sec) ----------------
TotEng = -3238.7717 KinEng = 665.2029 Temp = 308.2345
PotEng = -3903.9746 E_bond = 0.4454 E_angle = 1.9702
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1218
E_coul = 27113.6341 E_long = -31741.1461 Press = 22.3276
Volume = 10961.3074
---------------- Step 1885000 ----- CPU = 10251.1553 (sec) ----------------
TotEng = -3358.9538 KinEng = 626.4589 Temp = 290.2818
PotEng = -3985.4128 E_bond = 1.0038 E_angle = 3.3602
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6881
E_coul = 26992.8801 E_long = -31740.3449 Press = -341.3890
Volume = 11156.7850
---------------- Step 1890000 ----- CPU = 10278.4971 (sec) ----------------
TotEng = -3256.3073 KinEng = 642.4937 Temp = 297.7118
PotEng = -3898.8010 E_bond = 2.0823 E_angle = 1.7688
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9975
E_coul = 27099.7756 E_long = -31741.4252 Press = -6.0569
Volume = 11178.2326
---------------- Step 1895000 ----- CPU = 10305.6658 (sec) ----------------
TotEng = -3326.4808 KinEng = 623.8377 Temp = 289.0671
PotEng = -3950.3184 E_bond = 1.0581 E_angle = 2.3904
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.8927
E_coul = 27059.1936 E_long = -31742.8532 Press = -204.6965
Volume = 11000.5409
adapt lambda = 0.95 q1 = -0.228 q2 = 0.057
---------------- Step 1900000 ----- CPU = 10333.0875 (sec) ----------------
TotEng = -3286.5760 KinEng = 643.2971 Temp = 298.0840
PotEng = -3929.8731 E_bond = 2.6296 E_angle = 1.2645
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5589
E_coul = 27035.8737 E_long = -31743.1998 Press = 341.1625
Volume = 11290.1659
---------------- Step 1905000 ----- CPU = 10358.5609 (sec) ----------------
TotEng = -3335.2520 KinEng = 643.3897 Temp = 298.1270
PotEng = -3978.6418 E_bond = 1.0212 E_angle = 1.7510
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8608
E_coul = 26995.5657 E_long = -31742.8404 Press = 156.5481
Volume = 11193.3603
---------------- Step 1910000 ----- CPU = 10384.3989 (sec) ----------------
TotEng = -3306.2299 KinEng = 650.8127 Temp = 301.5665
PotEng = -3957.0426 E_bond = 0.7387 E_angle = 0.2715
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.8204
E_coul = 27072.0316 E_long = -31741.9047 Press = -484.2644
Volume = 11034.2901
---------------- Step 1915000 ----- CPU = 10410.9007 (sec) ----------------
TotEng = -3317.4912 KinEng = 643.2238 Temp = 298.0501
PotEng = -3960.7149 E_bond = 1.9383 E_angle = 0.7984
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5727
E_coul = 27027.1108 E_long = -31743.1351 Press = 428.8970
Volume = 10889.7679
---------------- Step 1920000 ----- CPU = 10436.3189 (sec) ----------------
TotEng = -3340.3485 KinEng = 667.9981 Temp = 309.5297
PotEng = -4008.3466 E_bond = 1.0302 E_angle = 1.0005
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0416
E_coul = 26977.9457 E_long = -31746.3646 Press = -382.9745
Volume = 11102.5727
---------------- Step 1925000 ----- CPU = 10463.4830 (sec) ----------------
TotEng = -3338.7049 KinEng = 650.0032 Temp = 301.1915
PotEng = -3988.7082 E_bond = 1.0602 E_angle = 2.6289
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3349
E_coul = 26981.5269 E_long = -31745.2591 Press = 105.8041
Volume = 11051.4039
---------------- Step 1930000 ----- CPU = 10491.1010 (sec) ----------------
TotEng = -3260.9994 KinEng = 681.0387 Temp = 315.5724
PotEng = -3942.0382 E_bond = 1.0075 E_angle = 0.9071
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.6381
E_coul = 27078.5238 E_long = -31743.1147 Press = -299.4053
Volume = 11214.4700
---------------- Step 1935000 ----- CPU = 10518.6420 (sec) ----------------
TotEng = -3340.8805 KinEng = 618.2927 Temp = 286.4978
PotEng = -3959.1732 E_bond = 2.4971 E_angle = 1.0722
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.0732
E_coul = 27076.0920 E_long = -31743.9077 Press = -1151.8788
Volume = 11297.6871
---------------- Step 1940000 ----- CPU = 10545.6826 (sec) ----------------
TotEng = -3392.1657 KinEng = 601.9735 Temp = 278.9360
PotEng = -3994.1392 E_bond = 1.0026 E_angle = 1.5529
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.1434
E_coul = 26923.6039 E_long = -31743.4419 Press = 1050.3245
Volume = 10961.5176
---------------- Step 1945000 ----- CPU = 10573.2635 (sec) ----------------
TotEng = -3283.1055 KinEng = 648.3857 Temp = 300.4419
PotEng = -3931.4912 E_bond = 1.7477 E_angle = 1.8281
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3915
E_coul = 27079.2444 E_long = -31742.7029 Press = -382.5958
Volume = 11102.1756
---------------- Step 1950000 ----- CPU = 10600.5235 (sec) ----------------
TotEng = -3335.5167 KinEng = 646.5703 Temp = 299.6007
PotEng = -3982.0870 E_bond = 1.8976 E_angle = 1.2972
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.3831
E_coul = 27018.7868 E_long = -31745.4516 Press = -149.1582
Volume = 11075.7371
---------------- Step 1955000 ----- CPU = 10628.4446 (sec) ----------------
TotEng = -3325.8108 KinEng = 651.1010 Temp = 301.7001
PotEng = -3976.9118 E_bond = 1.9090 E_angle = 1.6890
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0158
E_coul = 27022.0533 E_long = -31742.5789 Press = -206.1182
Volume = 10835.7466
---------------- Step 1960000 ----- CPU = 10655.8437 (sec) ----------------
TotEng = -3282.0081 KinEng = 666.0533 Temp = 308.6285
PotEng = -3948.0613 E_bond = 2.0002 E_angle = 1.0239
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3049
E_coul = 27040.9441 E_long = -31745.3344 Press = 303.2342
Volume = 10961.4636
---------------- Step 1965000 ----- CPU = 10683.0161 (sec) ----------------
TotEng = -3304.4436 KinEng = 630.6296 Temp = 292.2143
PotEng = -3935.0732 E_bond = 3.0289 E_angle = 1.1694
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.6839
E_coul = 27095.4008 E_long = -31743.3563 Press = -362.8599
Volume = 11024.9603
---------------- Step 1970000 ----- CPU = 10710.9085 (sec) ----------------
TotEng = -3228.0151 KinEng = 672.7845 Temp = 311.7476
PotEng = -3900.7996 E_bond = 2.5756 E_angle = 2.0596
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0687
E_coul = 27135.8541 E_long = -31744.3575 Press = -818.9083
Volume = 11435.8073
---------------- Step 1975000 ----- CPU = 10737.4692 (sec) ----------------
TotEng = -3293.3720 KinEng = 644.3172 Temp = 298.5567
PotEng = -3937.6892 E_bond = 1.0889 E_angle = 1.3523
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.7819
E_coul = 27037.1773 E_long = -31742.0896 Press = 762.6747
Volume = 10867.2982
---------------- Step 1980000 ----- CPU = 10764.6985 (sec) ----------------
TotEng = -3308.3514 KinEng = 656.2095 Temp = 304.0673
PotEng = -3964.5609 E_bond = 0.4677 E_angle = 0.5559
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.3085
E_coul = 27069.7261 E_long = -31743.6190 Press = -708.3417
Volume = 10918.0695
---------------- Step 1985000 ----- CPU = 10791.5298 (sec) ----------------
TotEng = -3337.5572 KinEng = 613.3267 Temp = 284.1967
PotEng = -3950.8840 E_bond = 1.0137 E_angle = 0.3443
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.6725
E_coul = 27085.3336 E_long = -31744.2481 Press = -396.2724
Volume = 10830.1771
---------------- Step 1990000 ----- CPU = 10818.4978 (sec) ----------------
TotEng = -3301.7712 KinEng = 622.2473 Temp = 288.3302
PotEng = -3924.0185 E_bond = 1.3911 E_angle = 1.2138
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4093
E_coul = 27063.2397 E_long = -31742.2724 Press = 933.0119
Volume = 10707.9977
---------------- Step 1995000 ----- CPU = 10845.5833 (sec) ----------------
TotEng = -3283.5610 KinEng = 674.8298 Temp = 312.6953
PotEng = -3958.3907 E_bond = 3.4280 E_angle = 1.6842
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0602
E_coul = 27030.2554 E_long = -31744.8187 Press = -172.7393
Volume = 11183.7111
adapt lambda = 1 q1 = -0.24 q2 = 0.06
---------------- Step 2000000 ----- CPU = 10872.2862 (sec) ----------------
TotEng = -3318.4521 KinEng = 662.2996 Temp = 306.8892
PotEng = -3980.7517 E_bond = 4.7589 E_angle = 3.3067
E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7976
E_coul = 26983.6971 E_long = -31743.3120 Press = 217.9291
Volume = 10848.0624
Loop time of 10872.3 on 12 procs (12 MPI x 1 OpenMP) for 2000000 steps with 1085 atoms
Pair time (%) = 7345.53 (67.562)
Bond time (%) = 1.49135 (0.013717)
Kspce time (%) = 1752.17 (16.1159)
Neigh time (%) = 139.617 (1.28416)
Comm time (%) = 620.641 (5.70847)
Outpt time (%) = 0.0644385 (0.000592686)
Other time (%) = 1012.77 (9.31518)
Nlocal: 90.4167 ave 105 max 79 min
Histogram: 2 0 0 2 4 2 1 0 0 1
Nghost: 3971.75 ave 4040 max 3921 min
Histogram: 2 1 1 1 3 0 2 1 0 1
Neighs: 34779.7 ave 39707 max 29889 min
Histogram: 1 1 1 0 1 5 1 1 0 1
Total # of neighbors = 417356
Ave neighs/atom = 384.66
Ave special neighs/atom = 2.00922
Neighbor list builds = 80940
Dangerous builds = 0
# write_restart restart.*.lmp
write_data data.*.lmp
PPPM initialization ...
extracting TIP4P info from pair style
G vector (1/distance) = 0.28598
grid = 15 15 15
stencil order = 5
estimated absolute RMS force accuracy = 0.0144038
estimated relative force accuracy = 4.33768e-05
using double precision FFTs
3d grid and FFT values/proc = 2352 450
Reference in New Issue View Git Blame Copy Permalink