From 0c35981e31bbc5b691cb83ce3f00f2e32dff095a Mon Sep 17 00:00:00 2001 From: Agilio Padua Date: Sat, 23 Jan 2021 19:02:21 +0100 Subject: [PATCH] fep CH4hyd examples --- examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp | 2 + examples/USER/fep/CH4hyd/fep01/fep01.fep | 22 + examples/USER/fep/CH4hyd/fep01/fep01.lmp | 22 - examples/USER/fep/CH4hyd/fep01/in.fep01.lmp | 2 +- examples/USER/fep/CH4hyd/fep01/log.lammps | 5278 +++++++++-------- examples/USER/fep/CH4hyd/fep10/fep10.fep | 22 + examples/USER/fep/CH4hyd/fep10/fep10.lmp | 22 - examples/USER/fep/CH4hyd/fep10/in.fep10.lmp | 2 +- examples/USER/fep/CH4hyd/fep10/log.lammps | 5277 ++++++++-------- 9 files changed, 5419 insertions(+), 5230 deletions(-) create mode 100644 examples/USER/fep/CH4hyd/fep01/fep01.fep delete mode 100644 examples/USER/fep/CH4hyd/fep01/fep01.lmp create mode 100644 examples/USER/fep/CH4hyd/fep10/fep10.fep delete mode 100644 examples/USER/fep/CH4hyd/fep10/fep10.lmp diff --git a/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp b/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp index 42d00c5737..7da09b01e6 100644 --- a/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp +++ b/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp @@ -80,6 +80,8 @@ run 2000000 unfix ADAPT +# we don't want to evaluate the forward difference on the last point (lambda < 0) +# so we simulate at 0.002 and perturb to 0.0 variable lambda equal 0.002 pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 ${lambda} # C4H Ow pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 ${lambda} # C4H Hw diff --git a/examples/USER/fep/CH4hyd/fep01/fep01.fep b/examples/USER/fep/CH4hyd/fep01/fep01.fep new file mode 100644 index 0000000000..048c3040c8 --- /dev/null +++ b/examples/USER/fep/CH4hyd/fep01/fep01.fep @@ -0,0 +1,22 @@ +# Time-averaged data for fix FEP +# TimeStep c_FEP[1] c_FEP[2] +100000 0.0861965 0.869702 +200000 0.270598 0.646009 +300000 0.429399 0.513908 +400000 0.647082 0.389737 +500000 0.848196 0.337273 +600000 0.982763 0.356653 +700000 0.475609 0.599136 +800000 0.30114 0.74076 +900000 0.210652 0.802572 +1000000 0.0847226 0.941626 +1100000 0.0806783 0.943101 +1200000 0.00877851 1.03149 +1300000 -0.00283673 1.04327 +1400000 -0.0392469 1.0985 +1500000 -0.0544181 1.12144 +1600000 -0.083926 1.16893 +1700000 -0.0927886 1.1812 +1800000 -0.112133 1.21755 +1900000 -0.13743 1.26516 +2000000 -0.152623 1.29572 diff --git a/examples/USER/fep/CH4hyd/fep01/fep01.lmp b/examples/USER/fep/CH4hyd/fep01/fep01.lmp deleted file mode 100644 index 7591fc042a..0000000000 --- a/examples/USER/fep/CH4hyd/fep01/fep01.lmp +++ /dev/null @@ -1,22 +0,0 @@ -# Time-averaged data for fix FEP -# TimeStep c_FEP[1] c_FEP[2] -100000 0.0735182 0.889583 -200000 0.241868 0.679931 -300000 0.407677 0.542008 -400000 0.709112 0.360902 -500000 0.718538 0.428553 -600000 0.639674 0.516854 -700000 0.482835 0.586307 -800000 0.289216 0.746055 -900000 0.192641 0.823932 -1000000 0.113029 0.908737 -1100000 0.0619301 0.96572 -1200000 0.0197356 1.01976 -1300000 0.00310596 1.03223 -1400000 -0.0300484 1.08295 -1500000 -0.0714914 1.14599 -1600000 -0.0712604 1.14573 -1700000 -0.109089 1.2123 -1800000 -0.117256 1.22671 -1900000 -0.132337 1.25534 -2000000 -0.153557 1.29745 diff --git a/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp b/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp index 6379e9a58d..fb360ca78b 100644 --- a/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp +++ b/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp @@ -72,7 +72,7 @@ compute FEP all fep ${TK} & 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 +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep01.fep 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 diff --git a/examples/USER/fep/CH4hyd/fep01/log.lammps b/examples/USER/fep/CH4hyd/fep01/log.lammps index c147d1aaad..6b6ef8d79b 100644 --- a/examples/USER/fep/CH4hyd/fep01/log.lammps +++ b/examples/USER/fep/CH4hyd/fep01/log.lammps @@ -1,5 +1,5 @@ -LAMMPS (21 Jan 2015) -WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:89) +LAMMPS (24 Dec 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # created by fftool @@ -15,8 +15,9 @@ 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 data file ... + orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762) + 2 by 2 by 2 MPI processor grid reading atoms ... 1085 atoms scanning bonds ... @@ -27,10 +28,15 @@ read_data data.lmp 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 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 3 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.011 seconds 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 @@ -52,10 +58,11 @@ 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 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 360 = # of frozen angles + find clusters CPU = 0.000 seconds neighbor 2.0 bin @@ -74,166 +81,197 @@ 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 +Setting atom values ... 5 settings made for charge run 100000 PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.270215 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.27021504 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 + estimated absolute RMS force accuracy = 0.025869595 + estimated relative force accuracy = 7.7905518e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 5 5 5 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.96 | 10.97 | 10.97 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 +E_coul = 29916.9431 E_long = -29812.8842 Press = 792.6065 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 +---------------- Step 5000 ----- CPU = 42.5908 (sec) ---------------- +TotEng = -3314.0645 KinEng = 611.3437 Temp = 283.2778 +PotEng = -3925.4082 E_bond = 0.2221 E_angle = 0.2438 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9792 +E_coul = 25387.0312 E_long = -30013.8845 Press = -671.4789 +Volume = 10856.4008 +---------------- Step 10000 ----- CPU = 93.8481 (sec) ---------------- +TotEng = -3299.2395 KinEng = 633.8438 Temp = 293.7037 +PotEng = -3933.0832 E_bond = 0.2253 E_angle = 0.2946 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.8831 +E_coul = 25396.8336 E_long = -30011.3198 Press = -605.7667 +Volume = 10812.3496 +---------------- Step 15000 ----- CPU = 144.9134 (sec) ---------------- +TotEng = -3321.8779 KinEng = 668.6068 Temp = 309.8118 +PotEng = -3990.4847 E_bond = 0.1794 E_angle = 0.2650 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3592 +E_coul = 25312.2988 E_long = -30012.5870 Press = -845.8402 +Volume = 10963.3229 +---------------- Step 20000 ----- CPU = 196.6093 (sec) ---------------- +TotEng = -3276.0162 KinEng = 649.0767 Temp = 300.7621 +PotEng = -3925.0930 E_bond = 0.0809 E_angle = 0.3192 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.0542 +E_coul = 25313.5195 E_long = -30010.0668 Press = 741.1012 +Volume = 11024.3127 +---------------- Step 25000 ----- CPU = 248.1305 (sec) ---------------- +TotEng = -3364.4797 KinEng = 630.8591 Temp = 292.3207 +PotEng = -3995.3389 E_bond = 0.0179 E_angle = 0.2554 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.9592 +E_coul = 25190.1746 E_long = -30008.7460 Press = 996.8808 +Volume = 10905.1553 +---------------- Step 30000 ----- CPU = 299.2356 (sec) ---------------- +TotEng = -3282.6564 KinEng = 640.1877 Temp = 296.6432 +PotEng = -3922.8441 E_bond = 0.1565 E_angle = 0.4107 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6937 +E_coul = 25383.1795 E_long = -30012.2845 Press = -719.8292 +Volume = 10935.6966 +---------------- Step 35000 ----- CPU = 349.0287 (sec) ---------------- +TotEng = -3265.0452 KinEng = 675.0206 Temp = 312.7837 +PotEng = -3940.0658 E_bond = 0.2165 E_angle = 0.4339 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5706 +E_coul = 25292.2514 E_long = -30012.5381 Press = 1110.3810 +Volume = 10819.5744 +---------------- Step 40000 ----- CPU = 400.4237 (sec) ---------------- +TotEng = -3335.4605 KinEng = 638.3628 Temp = 295.7977 +PotEng = -3973.8234 E_bond = 0.1046 E_angle = 0.2836 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.4357 +E_coul = 25297.4164 E_long = -30009.0637 Press = -347.1075 +Volume = 10945.3628 +---------------- Step 45000 ----- CPU = 452.4288 (sec) ---------------- +TotEng = -3323.2034 KinEng = 652.9694 Temp = 302.5659 +PotEng = -3976.1727 E_bond = 0.0186 E_angle = 0.2332 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.8067 +E_coul = 25264.9041 E_long = -30014.1353 Press = -104.0647 +Volume = 11316.2451 +---------------- Step 50000 ----- CPU = 503.4795 (sec) ---------------- +TotEng = -3252.1742 KinEng = 676.2375 Temp = 313.3476 +PotEng = -3928.4116 E_bond = 0.1586 E_angle = 0.2369 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7954 +E_coul = 25377.5133 E_long = -30011.1158 Press = -161.0926 +Volume = 10651.9930 +---------------- Step 55000 ----- CPU = 553.8930 (sec) ---------------- +TotEng = -3281.0353 KinEng = 645.9966 Temp = 299.3349 +PotEng = -3927.0318 E_bond = 0.2251 E_angle = 0.2614 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4594 +E_coul = 25372.3610 E_long = -30012.3387 Press = -307.8491 +Volume = 10925.1973 +---------------- Step 60000 ----- CPU = 604.9920 (sec) ---------------- +TotEng = -3316.8027 KinEng = 650.4980 Temp = 301.4207 +PotEng = -3967.3008 E_bond = 0.2844 E_angle = 0.2273 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9941 +E_coul = 25303.4579 E_long = -30010.2645 Press = 102.4601 +Volume = 10708.8364 +---------------- Step 65000 ----- CPU = 655.7252 (sec) ---------------- +TotEng = -3312.9958 KinEng = 638.6340 Temp = 295.9233 +PotEng = -3951.6299 E_bond = 0.0895 E_angle = 0.2863 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6385 +E_coul = 25334.4552 E_long = -30013.0994 Press = -175.0932 +Volume = 10883.3609 +---------------- Step 70000 ----- CPU = 706.2585 (sec) ---------------- +TotEng = -3286.1177 KinEng = 646.9532 Temp = 299.7782 +PotEng = -3933.0709 E_bond = 0.0072 E_angle = 0.3253 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9268 +E_coul = 25325.0302 E_long = -30010.3603 Press = 376.7726 +Volume = 10924.2616 +---------------- Step 75000 ----- CPU = 757.6827 (sec) ---------------- +TotEng = -3238.4684 KinEng = 642.3667 Temp = 297.6529 +PotEng = -3880.8351 E_bond = 0.1428 E_angle = 0.3901 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.0541 +E_coul = 25405.6794 E_long = -30012.1015 Press = 85.1801 +Volume = 11103.8819 +---------------- Step 80000 ----- CPU = 810.0169 (sec) ---------------- +TotEng = -3243.9402 KinEng = 652.3081 Temp = 302.2595 +PotEng = -3896.2484 E_bond = 0.3546 E_angle = 0.2317 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.4977 +E_coul = 25406.3966 E_long = -30012.7289 Press = 35.5079 +Volume = 10752.5196 +---------------- Step 85000 ----- CPU = 861.8900 (sec) ---------------- +TotEng = -3289.4127 KinEng = 643.8689 Temp = 298.3490 +PotEng = -3933.2816 E_bond = 0.1367 E_angle = 0.2293 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.2838 +E_coul = 25388.6242 E_long = -30011.5557 Press = -1058.4184 +Volume = 10960.7127 +---------------- Step 90000 ----- CPU = 913.7250 (sec) ---------------- +TotEng = -3324.1812 KinEng = 622.0895 Temp = 288.2571 +PotEng = -3946.2707 E_bond = 0.0697 E_angle = 0.2856 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.3187 +E_coul = 25373.5653 E_long = -30012.5100 Press = -1015.6234 +Volume = 10822.5973 +---------------- Step 95000 ----- CPU = 964.7930 (sec) ---------------- +TotEng = -3307.3724 KinEng = 626.3355 Temp = 290.2245 +PotEng = -3933.7078 E_bond = 0.0596 E_angle = 0.2514 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.8144 +E_coul = 25323.9751 E_long = -30009.8084 Press = 541.7550 +Volume = 10738.5804 +---------------- Step 100000 ----- CPU = 1011.3242 (sec) ---------------- +TotEng = -3269.1133 KinEng = 629.5241 Temp = 291.7021 +PotEng = -3898.6374 E_bond = 0.1581 E_angle = 0.2539 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5508 +E_coul = 25399.8193 E_long = -30011.4195 Press = -34.0814 +Volume = 10749.1883 +Loop time of 1011.32 on 8 procs 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) +Performance: 8.543 ns/day, 2.809 hours/ns, 98.880 timesteps/s +97.9% CPU use with 8 MPI tasks x 1 OpenMP threads -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 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 668.43 | 753.99 | 830.95 | 181.5 | 74.55 +Bond | 0.096585 | 0.1287 | 0.17541 | 8.6 | 0.01 +Kspace | 88.027 | 165.04 | 250.58 | 388.0 | 16.32 +Neigh | 16.662 | 16.67 | 16.684 | 0.2 | 1.65 +Comm | 26.218 | 26.998 | 31.456 | 32.5 | 2.67 +Output | 0.0012229 | 0.0012974 | 0.0017778 | 0.5 | 0.00 +Modify | 31.779 | 43.692 | 45.659 | 68.2 | 4.32 +Other | | 4.802 | | | 0.47 -Total # of neighbors = 414568 -Ave neighs/atom = 382.09 -Ave special neighs/atom = 2.00922 -Neighbor list builds = 4077 +Nlocal: 135.625 ave 145 max 130 min +Histogram: 1 2 1 0 1 2 0 0 0 1 +Nghost: 4405.50 ave 4448 max 4364 min +Histogram: 2 0 0 0 1 3 0 0 1 1 +Neighs: 1.25000 ave 10 max 0 min +Histogram: 7 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 10 +Ave neighs/atom = 0.0092165899 +Ave special neighs/atom = 2.0092166 +Neighbor list builds = 4085 Dangerous builds = 1 reset_timestep 0 @@ -252,7 +290,7 @@ 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 +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep01.fep 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 @@ -260,2477 +298,2533 @@ dump_modify TRAJ element C H O H run 2000000 PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.285792 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.28622019 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 + estimated absolute RMS force accuracy = 0.014270494 + estimated relative force accuracy = 4.2975168e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 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 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +adapt lambda = 0 q1 = -0 q2 = 0 +Per MPI rank memory allocation (min/avg/max) = 12.26 | 12.27 | 12.28 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 +TotEng = -3269.1088 KinEng = 629.5241 Temp = 291.7021 +PotEng = -3898.6330 E_bond = 0.1581 E_angle = 0.2539 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5508 +E_coul = 27175.4584 E_long = -31787.0541 Press = 153.5492 +Volume = 10749.1883 +---------------- Step 5000 ----- CPU = 47.5179 (sec) ---------------- +TotEng = -3311.1931 KinEng = 644.8315 Temp = 298.7950 +PotEng = -3956.0246 E_bond = 0.2764 E_angle = 0.3242 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4661 +E_coul = 27072.4198 E_long = -31789.5112 Press = 804.0134 +Volume = 10670.8543 +---------------- Step 10000 ----- CPU = 94.2108 (sec) ---------------- +TotEng = -3290.7907 KinEng = 668.9444 Temp = 309.9682 +PotEng = -3959.7350 E_bond = 0.1450 E_angle = 0.2545 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3002 +E_coul = 27088.1129 E_long = -31784.5476 Press = -361.7264 +Volume = 11020.1628 +---------------- Step 15000 ----- CPU = 140.7980 (sec) ---------------- +TotEng = -3323.4152 KinEng = 639.5807 Temp = 296.3620 +PotEng = -3962.9959 E_bond = 0.1591 E_angle = 0.3144 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6105 +E_coul = 27079.8390 E_long = -31786.9188 Press = -438.7793 +Volume = 11074.3496 +---------------- Step 20000 ----- CPU = 186.8674 (sec) ---------------- +TotEng = -3256.6696 KinEng = 637.6601 Temp = 295.4720 +PotEng = -3894.3297 E_bond = 0.1232 E_angle = 0.2282 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3132 +E_coul = 27136.7256 E_long = -31786.7198 Press = 1022.5890 +Volume = 10823.1462 +---------------- Step 25000 ----- CPU = 236.1142 (sec) ---------------- +TotEng = -3238.1622 KinEng = 672.5131 Temp = 311.6218 +PotEng = -3910.6753 E_bond = 0.1998 E_angle = 0.3311 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6647 +E_coul = 27175.2224 E_long = -31789.0932 Press = -543.2640 +Volume = 11104.6881 +---------------- Step 30000 ----- CPU = 285.2827 (sec) ---------------- +TotEng = -3285.7696 KinEng = 659.1446 Temp = 305.4273 +PotEng = -3944.9142 E_bond = 0.2193 E_angle = 0.2361 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.8814 +E_coul = 27115.4514 E_long = -31787.7025 Press = -674.5964 +Volume = 10991.3060 +---------------- Step 35000 ----- CPU = 335.1230 (sec) ---------------- +TotEng = -3281.1523 KinEng = 655.3221 Temp = 303.6560 +PotEng = -3936.4744 E_bond = 0.1252 E_angle = 0.2405 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9816 +E_coul = 27097.9082 E_long = -31785.7299 Press = 444.4941 +Volume = 10833.9320 +---------------- Step 40000 ----- CPU = 385.4578 (sec) ---------------- +TotEng = -3284.6512 KinEng = 636.9466 Temp = 295.1414 +PotEng = -3921.5978 E_bond = 0.2158 E_angle = 0.2468 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6571 +E_coul = 27130.7060 E_long = -31783.4234 Press = -323.7591 +Volume = 11025.2864 +---------------- Step 45000 ----- CPU = 435.8528 (sec) ---------------- +TotEng = -3301.1173 KinEng = 663.5572 Temp = 307.4720 +PotEng = -3964.6745 E_bond = 0.1435 E_angle = 0.2426 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7842 +E_coul = 27062.2682 E_long = -31788.1130 Press = -34.8195 +Volume = 11103.4280 +---------------- Step 50000 ----- CPU = 484.0580 (sec) ---------------- +TotEng = -3286.6214 KinEng = 660.4881 Temp = 306.0498 +PotEng = -3947.1095 E_bond = 0.2733 E_angle = 0.2382 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.5914 +E_coul = 27043.2775 E_long = -31786.4898 Press = 1061.0674 +Volume = 10905.9819 +---------------- Step 55000 ----- CPU = 535.5245 (sec) ---------------- +TotEng = -3287.8107 KinEng = 626.3881 Temp = 290.2489 +PotEng = -3914.1988 E_bond = 0.1321 E_angle = 0.2161 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2395 +E_coul = 27095.9087 E_long = -31782.6951 Press = 1114.7451 +Volume = 10747.7816 +---------------- Step 60000 ----- CPU = 590.7827 (sec) ---------------- +TotEng = -3268.9305 KinEng = 663.5219 Temp = 307.4556 +PotEng = -3932.4524 E_bond = 0.0387 E_angle = 0.2243 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8278 +E_coul = 27088.2340 E_long = -31787.7772 Press = 736.5773 +Volume = 10960.7407 +---------------- Step 65000 ----- CPU = 646.2514 (sec) ---------------- +TotEng = -3239.3920 KinEng = 628.3413 Temp = 291.1540 +PotEng = -3867.7333 E_bond = 0.2140 E_angle = 0.3218 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.4882 +E_coul = 27159.5616 E_long = -31786.3189 Press = 858.9561 +Volume = 10995.1831 +---------------- Step 70000 ----- CPU = 701.4165 (sec) ---------------- +TotEng = -3245.0908 KinEng = 659.3803 Temp = 305.5365 +PotEng = -3904.4710 E_bond = 0.2191 E_angle = 0.2168 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.4613 +E_coul = 27155.2325 E_long = -31787.6007 Press = -106.5261 +Volume = 11116.8994 +---------------- Step 75000 ----- CPU = 755.9682 (sec) ---------------- +TotEng = -3293.5141 KinEng = 648.2340 Temp = 300.3717 +PotEng = -3941.7481 E_bond = 0.3648 E_angle = 0.2095 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7454 +E_coul = 27123.6265 E_long = -31784.6943 Press = -437.4736 +Volume = 10942.2560 +---------------- Step 80000 ----- CPU = 812.6898 (sec) ---------------- +TotEng = -3316.7214 KinEng = 631.9480 Temp = 292.8252 +PotEng = -3948.6694 E_bond = 0.0609 E_angle = 0.2456 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.2018 +E_coul = 27165.3947 E_long = -31788.5725 Press = -1740.3063 +Volume = 11133.4331 +---------------- Step 85000 ----- CPU = 868.2741 (sec) ---------------- +TotEng = -3316.5300 KinEng = 641.9316 Temp = 297.4513 +PotEng = -3958.4616 E_bond = 0.1684 E_angle = 0.1970 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1048 +E_coul = 27092.9573 E_long = -31785.8892 Press = -445.3447 +Volume = 11025.6630 +---------------- Step 90000 ----- CPU = 924.2104 (sec) ---------------- +TotEng = -3288.5196 KinEng = 618.8581 Temp = 286.7598 +PotEng = -3907.3778 E_bond = 0.1085 E_angle = 0.2664 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3980 +E_coul = 27149.2718 E_long = -31785.4225 Press = -76.9663 +Volume = 10942.7719 +---------------- Step 95000 ----- CPU = 980.5156 (sec) ---------------- +TotEng = -3257.4732 KinEng = 668.8912 Temp = 309.9435 +PotEng = -3926.3643 E_bond = 0.1600 E_angle = 0.2873 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4822 +E_coul = 27163.1894 E_long = -31786.4833 Press = -915.2476 +Volume = 11058.2589 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 +---------------- Step 100000 ----- CPU = 1034.9365 (sec) ---------------- +TotEng = -3332.0069 KinEng = 629.4685 Temp = 291.6763 +PotEng = -3961.4754 E_bond = 0.2137 E_angle = 0.2890 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.0400 +E_coul = 27143.4296 E_long = -31787.4477 Press = -1725.2981 +Volume = 11323.7193 +---------------- Step 105000 ----- CPU = 1085.9359 (sec) ---------------- +TotEng = -3197.1497 KinEng = 667.4324 Temp = 309.2676 +PotEng = -3864.5822 E_bond = 0.1213 E_angle = 0.2374 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.2652 +E_coul = 27225.9318 E_long = -31784.1378 Press = -219.6181 +Volume = 10925.8629 +---------------- Step 110000 ----- CPU = 1136.9566 (sec) ---------------- +TotEng = -3349.9293 KinEng = 643.8977 Temp = 298.3624 +PotEng = -3993.8271 E_bond = 0.1509 E_angle = 0.3383 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3228 +E_coul = 27039.6075 E_long = -31788.2465 Press = 11.9189 +Volume = 10867.9023 +---------------- Step 115000 ----- CPU = 1188.1895 (sec) ---------------- +TotEng = -3317.5082 KinEng = 654.4623 Temp = 303.2577 +PotEng = -3971.9705 E_bond = 0.1603 E_angle = 0.2169 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.7166 +E_coul = 27026.9256 E_long = -31788.9898 Press = 368.1944 +Volume = 11196.1520 +---------------- Step 120000 ----- CPU = 1238.0627 (sec) ---------------- +TotEng = -3251.4023 KinEng = 664.3922 Temp = 307.8589 +PotEng = -3915.7945 E_bond = 0.1258 E_angle = 0.3686 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.8275 +E_coul = 27144.8854 E_long = -31786.0018 Press = -127.0011 +Volume = 11059.5827 +---------------- Step 125000 ----- CPU = 1292.7207 (sec) ---------------- +TotEng = -3318.0351 KinEng = 627.9325 Temp = 290.9646 +PotEng = -3945.9677 E_bond = 0.1347 E_angle = 0.3699 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.9501 +E_coul = 27152.9380 E_long = -31788.3604 Press = -1186.8081 +Volume = 11034.5262 +---------------- Step 130000 ----- CPU = 1347.3677 (sec) ---------------- +TotEng = -3250.2250 KinEng = 667.7822 Temp = 309.4297 +PotEng = -3918.0072 E_bond = 0.2314 E_angle = 0.2713 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3692 +E_coul = 27143.3063 E_long = -31784.1855 Press = -300.8016 +Volume = 11178.0315 +---------------- Step 135000 ----- CPU = 1402.9037 (sec) ---------------- +TotEng = -3263.6712 KinEng = 647.7476 Temp = 300.1463 +PotEng = -3911.4188 E_bond = 0.1018 E_angle = 0.3065 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7727 +E_coul = 27188.2701 E_long = -31785.8699 Press = -907.8001 +Volume = 11034.7107 +---------------- Step 140000 ----- CPU = 1457.8414 (sec) ---------------- +TotEng = -3302.9281 KinEng = 666.4688 Temp = 308.8211 +PotEng = -3969.3969 E_bond = 0.1445 E_angle = 0.4720 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5814 +E_coul = 27074.8679 E_long = -31785.4627 Press = -484.5843 +Volume = 10968.1473 +---------------- Step 145000 ----- CPU = 1512.5667 (sec) ---------------- +TotEng = -3377.2108 KinEng = 612.1676 Temp = 283.6596 +PotEng = -3989.3784 E_bond = 0.1109 E_angle = 0.5086 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8224 +E_coul = 27053.8046 E_long = -31787.6248 Press = -302.3320 +Volume = 10873.1152 +---------------- Step 150000 ----- CPU = 1567.3492 (sec) ---------------- +TotEng = -3336.4059 KinEng = 612.2799 Temp = 283.7116 +PotEng = -3948.6858 E_bond = 0.1487 E_angle = 0.3181 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8782 +E_coul = 27110.8880 E_long = -31787.9189 Press = -343.8422 +Volume = 10905.2056 +---------------- Step 155000 ----- CPU = 1621.9281 (sec) ---------------- +TotEng = -3335.0450 KinEng = 659.6796 Temp = 305.6752 +PotEng = -3994.7246 E_bond = 0.1291 E_angle = 0.3016 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.5093 +E_coul = 26982.3446 E_long = -31787.0091 Press = 1316.6232 +Volume = 10724.6972 +---------------- Step 160000 ----- CPU = 1678.4944 (sec) ---------------- +TotEng = -3269.3194 KinEng = 631.3717 Temp = 292.5582 +PotEng = -3900.6911 E_bond = 0.0735 E_angle = 0.3417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6414 +E_coul = 27174.4332 E_long = -31787.1810 Press = -616.9903 +Volume = 11203.6664 +---------------- Step 165000 ----- CPU = 1733.7798 (sec) ---------------- +TotEng = -3324.9295 KinEng = 611.0613 Temp = 283.1469 +PotEng = -3935.9907 E_bond = 0.0719 E_angle = 0.4502 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3153 +E_coul = 27105.3052 E_long = -31786.1334 Press = 144.7806 +Volume = 11078.4581 +---------------- Step 170000 ----- CPU = 1789.4668 (sec) ---------------- +TotEng = -3257.6192 KinEng = 638.5346 Temp = 295.8773 +PotEng = -3896.1538 E_bond = 0.1240 E_angle = 0.3424 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.2031 +E_coul = 27184.7002 E_long = -31787.5236 Press = -247.1184 +Volume = 10945.0476 +---------------- Step 175000 ----- CPU = 1845.3638 (sec) ---------------- +TotEng = -3284.3963 KinEng = 664.7227 Temp = 308.0120 +PotEng = -3949.1189 E_bond = 0.1145 E_angle = 0.4642 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3383 +E_coul = 27096.3309 E_long = -31788.3670 Press = 315.6197 +Volume = 10868.1092 +---------------- Step 180000 ----- CPU = 1899.9373 (sec) ---------------- +TotEng = -3357.3858 KinEng = 618.5505 Temp = 286.6172 +PotEng = -3975.9363 E_bond = 0.0916 E_angle = 0.4066 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4365 +E_coul = 27067.3271 E_long = -31787.1982 Press = -254.1731 +Volume = 10866.8427 +---------------- Step 185000 ----- CPU = 1955.0984 (sec) ---------------- +TotEng = -3311.1597 KinEng = 652.5528 Temp = 302.3729 +PotEng = -3963.7126 E_bond = 0.0329 E_angle = 0.5279 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.2154 +E_coul = 27125.5347 E_long = -31788.0234 Press = -782.5608 +Volume = 10804.8067 +---------------- Step 190000 ----- CPU = 2010.4513 (sec) ---------------- +TotEng = -3344.1286 KinEng = 619.4900 Temp = 287.0525 +PotEng = -3963.6186 E_bond = 0.1329 E_angle = 0.3022 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4556 +E_coul = 27056.3374 E_long = -31787.8468 Press = 435.0919 +Volume = 10943.8237 +---------------- Step 195000 ----- CPU = 2065.9736 (sec) ---------------- +TotEng = -3227.0095 KinEng = 655.8459 Temp = 303.8988 +PotEng = -3882.8554 E_bond = 0.2526 E_angle = 0.2322 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.4469 +E_coul = 27227.4274 E_long = -31786.2145 Press = -771.3441 +Volume = 10998.1299 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 +---------------- Step 200000 ----- CPU = 2121.2421 (sec) ---------------- +TotEng = -3293.9649 KinEng = 661.7767 Temp = 306.6469 +PotEng = -3955.7416 E_bond = 0.1846 E_angle = 0.3769 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.9871 +E_coul = 27148.1121 E_long = -31786.4024 Press = -987.9756 +Volume = 10898.2942 +---------------- Step 205000 ----- CPU = 2166.0516 (sec) ---------------- +TotEng = -3278.5795 KinEng = 658.8195 Temp = 305.2766 +PotEng = -3937.3990 E_bond = 0.0656 E_angle = 0.3437 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8504 +E_coul = 27089.7601 E_long = -31787.4188 Press = 856.5469 +Volume = 10770.6767 +---------------- Step 210000 ----- CPU = 2214.5155 (sec) ---------------- +TotEng = -3287.7191 KinEng = 642.0682 Temp = 297.5146 +PotEng = -3929.7874 E_bond = 0.2284 E_angle = 0.3974 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.1790 +E_coul = 27085.4228 E_long = -31788.0150 Press = 672.0378 +Volume = 10973.4025 +---------------- Step 215000 ----- CPU = 2264.7782 (sec) ---------------- +TotEng = -3298.0412 KinEng = 671.6057 Temp = 311.2014 +PotEng = -3969.6469 E_bond = 0.1229 E_angle = 0.2084 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3569 +E_coul = 27097.7752 E_long = -31790.1103 Press = -533.2269 +Volume = 10977.1567 +---------------- Step 220000 ----- CPU = 2315.4640 (sec) ---------------- +TotEng = -3285.1191 KinEng = 664.5622 Temp = 307.9376 +PotEng = -3949.6812 E_bond = 0.0943 E_angle = 0.3765 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2111 +E_coul = 27065.1937 E_long = -31788.5568 Press = 409.3673 +Volume = 11077.8862 +---------------- Step 225000 ----- CPU = 2369.7489 (sec) ---------------- +TotEng = -3320.4321 KinEng = 654.9474 Temp = 303.4824 +PotEng = -3975.3795 E_bond = 0.2908 E_angle = 0.3985 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1011 +E_coul = 27061.2125 E_long = -31786.3824 Press = -226.6177 +Volume = 10925.5319 +---------------- Step 230000 ----- CPU = 2423.8576 (sec) ---------------- +TotEng = -3293.5693 KinEng = 621.8614 Temp = 288.1514 +PotEng = -3915.4307 E_bond = 0.2306 E_angle = 0.4108 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9077 +E_coul = 27136.9462 E_long = -31787.9260 Press = 239.6075 +Volume = 10942.2908 +---------------- Step 235000 ----- CPU = 2479.0940 (sec) ---------------- +TotEng = -3310.9096 KinEng = 653.8833 Temp = 302.9894 +PotEng = -3964.7929 E_bond = 0.0503 E_angle = 0.4233 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.2305 +E_coul = 27128.8616 E_long = -31786.3585 Press = -1189.1357 +Volume = 11049.1453 +---------------- Step 240000 ----- CPU = 2533.1164 (sec) ---------------- +TotEng = -3261.6880 KinEng = 623.7421 Temp = 289.0229 +PotEng = -3885.4301 E_bond = 0.2906 E_angle = 0.2601 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7703 +E_coul = 27198.9125 E_long = -31789.6636 Press = -324.5413 +Volume = 10984.9337 +---------------- Step 245000 ----- CPU = 2587.6653 (sec) ---------------- +TotEng = -3313.1073 KinEng = 652.8379 Temp = 302.5049 +PotEng = -3965.9451 E_bond = 0.2225 E_angle = 0.2517 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9677 +E_coul = 27068.4085 E_long = -31789.7956 Press = 40.0443 +Volume = 10943.6577 +---------------- Step 250000 ----- CPU = 2642.5368 (sec) ---------------- +TotEng = -3298.3930 KinEng = 641.8840 Temp = 297.4293 +PotEng = -3940.2770 E_bond = 0.2166 E_angle = 0.4466 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.4978 +E_coul = 27071.3394 E_long = -31787.7774 Press = 950.2180 +Volume = 10843.9917 +---------------- Step 255000 ----- CPU = 2698.0253 (sec) ---------------- +TotEng = -3228.4629 KinEng = 662.2552 Temp = 306.8686 +PotEng = -3890.7181 E_bond = 0.0536 E_angle = 0.3964 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.2179 +E_coul = 27204.1738 E_long = -31784.5599 Press = -155.4188 +Volume = 10767.7789 +---------------- Step 260000 ----- CPU = 2753.7401 (sec) ---------------- +TotEng = -3273.2818 KinEng = 678.2893 Temp = 314.2983 +PotEng = -3951.5711 E_bond = 0.1372 E_angle = 0.5335 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0341 +E_coul = 27089.9291 E_long = -31786.2050 Press = -163.7115 +Volume = 11054.3120 +---------------- Step 265000 ----- CPU = 2808.9449 (sec) ---------------- +TotEng = -3368.5845 KinEng = 597.8951 Temp = 277.0462 +PotEng = -3966.4797 E_bond = 0.1723 E_angle = 0.2869 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.9709 +E_coul = 27012.3249 E_long = -31787.2346 Press = 806.9489 +Volume = 10939.2628 +---------------- Step 270000 ----- CPU = 2864.6447 (sec) ---------------- +TotEng = -3293.9172 KinEng = 672.0703 Temp = 311.4167 +PotEng = -3965.9875 E_bond = 0.1174 E_angle = 0.4745 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.1109 +E_coul = 27059.4374 E_long = -31787.1278 Press = -90.0438 +Volume = 11121.5998 +---------------- Step 275000 ----- CPU = 2920.7466 (sec) ---------------- +TotEng = -3244.9924 KinEng = 651.3885 Temp = 301.8333 +PotEng = -3896.3808 E_bond = 0.1627 E_angle = 0.4489 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0749 +E_coul = 27147.0446 E_long = -31786.1119 Press = 166.7810 +Volume = 11100.0277 +---------------- Step 280000 ----- CPU = 2977.2133 (sec) ---------------- +TotEng = -3241.4097 KinEng = 671.4902 Temp = 311.1478 +PotEng = -3912.8999 E_bond = 0.1203 E_angle = 0.5654 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.9846 +E_coul = 27177.6589 E_long = -31786.2292 Press = -882.1630 +Volume = 11186.6783 +---------------- Step 285000 ----- CPU = 3033.0398 (sec) ---------------- +TotEng = -3314.5510 KinEng = 659.6064 Temp = 305.6413 +PotEng = -3974.1574 E_bond = 0.1511 E_angle = 0.3198 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3815 +E_coul = 27090.7327 E_long = -31787.7426 Press = -402.7173 +Volume = 10909.9835 +---------------- Step 290000 ----- CPU = 3088.8472 (sec) ---------------- +TotEng = -3263.2929 KinEng = 650.9084 Temp = 301.6109 +PotEng = -3914.2013 E_bond = 0.0599 E_angle = 0.3040 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7182 +E_coul = 27127.4976 E_long = -31787.7810 Press = 424.0390 +Volume = 10908.0951 +---------------- Step 295000 ----- CPU = 3144.7530 (sec) ---------------- +TotEng = -3321.0604 KinEng = 617.4654 Temp = 286.1144 +PotEng = -3938.5258 E_bond = 0.1016 E_angle = 0.5806 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2761 +E_coul = 27159.3959 E_long = -31788.8800 Press = -1226.3434 +Volume = 11145.3386 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 +---------------- Step 300000 ----- CPU = 3199.7272 (sec) ---------------- +TotEng = -3292.3608 KinEng = 663.7269 Temp = 307.5506 +PotEng = -3956.0876 E_bond = 0.2376 E_angle = 0.3234 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8039 +E_coul = 27109.9418 E_long = -31790.3942 Press = -366.8584 +Volume = 10791.4594 +---------------- Step 305000 ----- CPU = 3251.6331 (sec) ---------------- +TotEng = -3248.7097 KinEng = 659.7807 Temp = 305.7220 +PotEng = -3908.4904 E_bond = 0.0947 E_angle = 0.3841 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5610 +E_coul = 27104.0505 E_long = -31785.5807 Press = 1188.1181 +Volume = 10881.6314 +---------------- Step 310000 ----- CPU = 3303.4851 (sec) ---------------- +TotEng = -3370.0036 KinEng = 602.2536 Temp = 279.0658 +PotEng = -3972.2572 E_bond = 0.0360 E_angle = 0.2919 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8022 +E_coul = 27058.5745 E_long = -31786.9619 Press = -487.2069 +Volume = 11170.0835 +---------------- Step 315000 ----- CPU = 3353.7355 (sec) ---------------- +TotEng = -3327.8381 KinEng = 615.9060 Temp = 285.3918 +PotEng = -3943.7441 E_bond = 0.1750 E_angle = 0.3290 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3325 +E_coul = 27081.5647 E_long = -31788.1454 Press = 191.6572 +Volume = 10959.5001 +---------------- Step 320000 ----- CPU = 3404.2413 (sec) ---------------- +TotEng = -3302.3418 KinEng = 647.2356 Temp = 299.9090 +PotEng = -3949.5774 E_bond = 0.1223 E_angle = 0.2695 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.1176 +E_coul = 27067.2370 E_long = -31787.3238 Press = 808.3187 +Volume = 10821.3353 +---------------- Step 325000 ----- CPU = 3458.7675 (sec) ---------------- +TotEng = -3357.9859 KinEng = 638.2209 Temp = 295.7319 +PotEng = -3996.2068 E_bond = 0.2723 E_angle = 0.4196 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8923 +E_coul = 27049.1898 E_long = -31786.9808 Press = -361.3357 +Volume = 10859.6913 +---------------- Step 330000 ----- CPU = 3513.8797 (sec) ---------------- +TotEng = -3366.4176 KinEng = 617.4178 Temp = 286.0924 +PotEng = -3983.8355 E_bond = 0.0587 E_angle = 0.4963 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.1391 +E_coul = 27027.1426 E_long = -31790.6722 Press = 1017.6342 +Volume = 10574.6723 +---------------- Step 335000 ----- CPU = 3567.8067 (sec) ---------------- +TotEng = -3250.0160 KinEng = 653.9707 Temp = 303.0299 +PotEng = -3903.9868 E_bond = 0.2190 E_angle = 0.2883 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.5084 +E_coul = 27110.7309 E_long = -31785.7333 Press = 1069.6626 +Volume = 10912.6989 +---------------- Step 340000 ----- CPU = 3622.2843 (sec) ---------------- +TotEng = -3258.0760 KinEng = 634.4024 Temp = 293.9625 +PotEng = -3892.4784 E_bond = 0.0569 E_angle = 0.7007 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.5949 +E_coul = 27100.9306 E_long = -31786.7615 Press = 942.3654 +Volume = 11235.8548 +---------------- Step 345000 ----- CPU = 3676.7150 (sec) ---------------- +TotEng = -3263.9771 KinEng = 653.1003 Temp = 302.6265 +PotEng = -3917.0774 E_bond = 0.0603 E_angle = 0.2864 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0649 +E_coul = 27135.2147 E_long = -31788.7037 Press = 249.1921 +Volume = 10857.0182 +---------------- Step 350000 ----- CPU = 3731.7910 (sec) ---------------- +TotEng = -3323.1956 KinEng = 662.7569 Temp = 307.1011 +PotEng = -3985.9525 E_bond = 0.1397 E_angle = 0.3403 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4996 +E_coul = 27047.2927 E_long = -31789.2248 Press = -8.6939 +Volume = 11043.0829 +---------------- Step 355000 ----- CPU = 3789.0913 (sec) ---------------- +TotEng = -3276.0473 KinEng = 659.8020 Temp = 305.7319 +PotEng = -3935.8493 E_bond = 0.1867 E_angle = 0.3942 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1620 +E_coul = 27101.1308 E_long = -31786.7229 Press = 479.9948 +Volume = 10860.6611 +---------------- Step 360000 ----- CPU = 3843.5311 (sec) ---------------- +TotEng = -3290.7023 KinEng = 663.3814 Temp = 307.3905 +PotEng = -3954.0837 E_bond = 0.0763 E_angle = 0.3135 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.6279 +E_coul = 27016.4943 E_long = -31787.5957 Press = 1399.5060 +Volume = 10985.7386 +---------------- Step 365000 ----- CPU = 3897.3475 (sec) ---------------- +TotEng = -3241.4656 KinEng = 686.5173 Temp = 318.1109 +PotEng = -3927.9829 E_bond = 0.1802 E_angle = 0.3219 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.8176 +E_coul = 27153.0295 E_long = -31788.3322 Press = -644.2319 +Volume = 11097.5925 +---------------- Step 370000 ----- CPU = 3951.8425 (sec) ---------------- +TotEng = -3254.2912 KinEng = 630.5727 Temp = 292.1879 +PotEng = -3884.8638 E_bond = 0.0466 E_angle = 0.6075 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7478 +E_coul = 27195.6811 E_long = -31787.9469 Press = -289.4529 +Volume = 11149.5090 +---------------- Step 375000 ----- CPU = 4008.6895 (sec) ---------------- +TotEng = -3296.8246 KinEng = 659.7649 Temp = 305.7147 +PotEng = -3956.5894 E_bond = 0.1175 E_angle = 0.6184 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.2071 +E_coul = 27132.6634 E_long = -31789.1958 Press = -794.8669 +Volume = 11064.1021 +---------------- Step 380000 ----- CPU = 4056.6962 (sec) ---------------- +TotEng = -3255.0555 KinEng = 677.7971 Temp = 314.0703 +PotEng = -3932.8527 E_bond = 0.0899 E_angle = 0.6129 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.7793 +E_coul = 27160.2968 E_long = -31786.6317 Press = -990.0404 +Volume = 11232.6263 +---------------- Step 385000 ----- CPU = 4106.3262 (sec) ---------------- +TotEng = -3221.8689 KinEng = 659.7206 Temp = 305.6942 +PotEng = -3881.5895 E_bond = 0.2317 E_angle = 0.5782 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1283 +E_coul = 27174.0917 E_long = -31787.6195 Press = 325.1675 +Volume = 10997.1503 +---------------- Step 390000 ----- CPU = 4155.9928 (sec) ---------------- +TotEng = -3298.5237 KinEng = 644.4345 Temp = 298.6111 +PotEng = -3942.9582 E_bond = 0.1280 E_angle = 0.6100 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7041 +E_coul = 27068.3467 E_long = -31787.7470 Press = 977.0982 +Volume = 10832.5666 +---------------- Step 395000 ----- CPU = 4205.7741 (sec) ---------------- +TotEng = -3340.2831 KinEng = 597.4066 Temp = 276.8198 +PotEng = -3937.6897 E_bond = 0.0515 E_angle = 0.6825 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.0541 +E_coul = 27072.2096 E_long = -31784.6873 Press = 624.5334 +Volume = 10981.3987 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 +---------------- Step 400000 ----- CPU = 4254.6085 (sec) ---------------- +TotEng = -3296.9830 KinEng = 665.3424 Temp = 308.2991 +PotEng = -3962.3253 E_bond = 0.2341 E_angle = 0.4343 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.2040 +E_coul = 27122.0009 E_long = -31790.1986 Press = -665.9940 +Volume = 10940.1162 +---------------- Step 405000 ----- CPU = 4301.5402 (sec) ---------------- +TotEng = -3253.4218 KinEng = 661.8410 Temp = 306.6767 +PotEng = -3915.2628 E_bond = 0.0695 E_angle = 0.4386 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1180 +E_coul = 27131.8839 E_long = -31789.7727 Press = 292.5868 +Volume = 10961.3148 +---------------- Step 410000 ----- CPU = 4343.4216 (sec) ---------------- +TotEng = -3298.0908 KinEng = 660.7111 Temp = 306.1531 +PotEng = -3958.8019 E_bond = 0.2378 E_angle = 0.4911 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5852 +E_coul = 27119.0882 E_long = -31787.2041 Press = -565.9698 +Volume = 10773.6700 +---------------- Step 415000 ----- CPU = 4371.1045 (sec) ---------------- +TotEng = -3282.4061 KinEng = 665.8579 Temp = 308.5380 +PotEng = -3948.2641 E_bond = 0.0114 E_angle = 0.4592 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2853 +E_coul = 27072.4717 E_long = -31786.4917 Press = -153.2014 +Volume = 11370.5265 +---------------- Step 420000 ----- CPU = 4405.1215 (sec) ---------------- +TotEng = -3314.9210 KinEng = 677.4947 Temp = 313.9302 +PotEng = -3992.4157 E_bond = 0.2474 E_angle = 0.2272 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.7738 +E_coul = 27067.5115 E_long = -31790.1756 Press = -20.6441 +Volume = 10683.4107 +---------------- Step 425000 ----- CPU = 4437.3495 (sec) ---------------- +TotEng = -3278.6716 KinEng = 660.0801 Temp = 305.8608 +PotEng = -3938.7518 E_bond = 0.0456 E_angle = 0.3832 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5633 +E_coul = 27098.5936 E_long = -31786.3374 Press = 253.1489 +Volume = 10989.8579 +---------------- Step 430000 ----- CPU = 4468.4708 (sec) ---------------- +TotEng = -3305.9437 KinEng = 640.9832 Temp = 297.0118 +PotEng = -3946.9269 E_bond = 0.0968 E_angle = 0.5961 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4373 +E_coul = 27101.9471 E_long = -31788.0041 Press = 433.1454 +Volume = 10660.7686 +---------------- Step 435000 ----- CPU = 4499.8834 (sec) ---------------- +TotEng = -3296.0345 KinEng = 682.1294 Temp = 316.0777 +PotEng = -3978.1639 E_bond = 0.3959 E_angle = 0.3180 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2633 +E_coul = 27045.1001 E_long = -31789.2411 Press = 146.9556 +Volume = 10932.6231 +---------------- Step 440000 ----- CPU = 4533.1073 (sec) ---------------- +TotEng = -3315.2119 KinEng = 652.2729 Temp = 302.2431 +PotEng = -3967.4848 E_bond = 0.3564 E_angle = 0.4763 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9869 +E_coul = 27054.9008 E_long = -31788.2052 Press = 475.8307 +Volume = 10907.7228 +---------------- Step 445000 ----- CPU = 4577.7894 (sec) ---------------- +TotEng = -3323.1163 KinEng = 655.9606 Temp = 303.9519 +PotEng = -3979.0769 E_bond = 0.1928 E_angle = 0.2673 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1177 +E_coul = 27035.8472 E_long = -31786.5019 Press = 199.2080 +Volume = 10972.8342 +---------------- Step 450000 ----- CPU = 4611.8543 (sec) ---------------- +TotEng = -3368.5341 KinEng = 601.2874 Temp = 278.6180 +PotEng = -3969.8215 E_bond = 0.3054 E_angle = 0.4968 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7067 +E_coul = 27094.8589 E_long = -31789.1894 Press = -476.6624 +Volume = 10952.8004 +---------------- Step 455000 ----- CPU = 4651.4380 (sec) ---------------- +TotEng = -3291.5793 KinEng = 645.6214 Temp = 299.1611 +PotEng = -3937.2007 E_bond = 0.0925 E_angle = 0.8376 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.3617 +E_coul = 27183.5003 E_long = -31788.9928 Press = -1492.8469 +Volume = 11051.9266 +---------------- Step 460000 ----- CPU = 4706.1290 (sec) ---------------- +TotEng = -3269.8092 KinEng = 643.4471 Temp = 298.1535 +PotEng = -3913.2563 E_bond = 0.3548 E_angle = 0.5455 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4526 +E_coul = 27144.8144 E_long = -31787.4235 Press = -341.3280 +Volume = 11067.6702 +---------------- Step 465000 ----- CPU = 4760.0060 (sec) ---------------- +TotEng = -3255.9737 KinEng = 672.9661 Temp = 311.8318 +PotEng = -3928.9398 E_bond = 0.1997 E_angle = 0.2730 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0213 +E_coul = 27151.6517 E_long = -31788.0855 Press = -669.5414 +Volume = 11261.1317 +---------------- Step 470000 ----- CPU = 4814.2255 (sec) ---------------- +TotEng = -3295.7977 KinEng = 656.4657 Temp = 304.1860 +PotEng = -3952.2634 E_bond = 0.0506 E_angle = 0.5101 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6337 +E_coul = 27119.8219 E_long = -31789.2797 Press = -581.5068 +Volume = 11129.9789 +---------------- Step 475000 ----- CPU = 4870.2358 (sec) ---------------- +TotEng = -3276.7759 KinEng = 652.9361 Temp = 302.5504 +PotEng = -3929.7120 E_bond = 0.2374 E_angle = 0.2581 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8641 +E_coul = 27120.9754 E_long = -31789.0470 Press = 161.8489 +Volume = 10917.1704 +---------------- Step 480000 ----- CPU = 4926.1438 (sec) ---------------- +TotEng = -3341.1039 KinEng = 648.2053 Temp = 300.3584 +PotEng = -3989.3092 E_bond = 0.2581 E_angle = 0.4865 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2015 +E_coul = 27064.4831 E_long = -31788.7384 Press = -460.3663 +Volume = 10951.6333 +---------------- Step 485000 ----- CPU = 4981.4663 (sec) ---------------- +TotEng = -3265.3064 KinEng = 658.3362 Temp = 305.0527 +PotEng = -3923.6427 E_bond = 0.4541 E_angle = 0.4484 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1866 +E_coul = 27148.0798 E_long = -31788.8116 Press = -325.8539 +Volume = 10931.2128 +---------------- Step 490000 ----- CPU = 5037.3610 (sec) ---------------- +TotEng = -3249.4651 KinEng = 649.2455 Temp = 300.8403 +PotEng = -3898.7106 E_bond = 0.1746 E_angle = 0.5621 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6277 +E_coul = 27179.0126 E_long = -31788.0876 Press = -335.0034 +Volume = 10974.6130 +---------------- Step 495000 ----- CPU = 5093.8565 (sec) ---------------- +TotEng = -3232.2491 KinEng = 669.6467 Temp = 310.2936 +PotEng = -3901.8958 E_bond = 0.1063 E_angle = 0.5417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.1483 +E_coul = 27198.5979 E_long = -31785.2901 Press = -621.8620 +Volume = 10868.1135 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 +---------------- Step 500000 ----- CPU = 5148.5490 (sec) ---------------- +TotEng = -3258.0151 KinEng = 659.2074 Temp = 305.4564 +PotEng = -3917.2226 E_bond = 0.0489 E_angle = 0.8376 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.2829 +E_coul = 27078.4512 E_long = -31785.8432 Press = 879.3199 +Volume = 11211.3347 +---------------- Step 505000 ----- CPU = 5201.3080 (sec) ---------------- +TotEng = -3243.6661 KinEng = 688.8208 Temp = 319.1783 +PotEng = -3932.4869 E_bond = 0.2222 E_angle = 0.6308 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7960 +E_coul = 27083.0248 E_long = -31784.1606 Press = 664.4057 +Volume = 10875.6405 +---------------- Step 510000 ----- CPU = 5254.9652 (sec) ---------------- +TotEng = -3310.8630 KinEng = 658.2725 Temp = 305.0232 +PotEng = -3969.1355 E_bond = 0.2153 E_angle = 0.5812 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.4383 +E_coul = 27055.9149 E_long = -31788.2851 Press = 598.3659 +Volume = 10735.8478 +---------------- Step 515000 ----- CPU = 5306.2604 (sec) ---------------- +TotEng = -3265.1798 KinEng = 648.7202 Temp = 300.5969 +PotEng = -3913.9000 E_bond = 0.1701 E_angle = 0.4915 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4662 +E_coul = 27122.0460 E_long = -31784.0737 Press = 422.8894 +Volume = 11012.2632 +---------------- Step 520000 ----- CPU = 5357.2143 (sec) ---------------- +TotEng = -3233.6766 KinEng = 644.5090 Temp = 298.6456 +PotEng = -3878.1856 E_bond = 0.1668 E_angle = 0.4534 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7847 +E_coul = 27177.5231 E_long = -31787.1136 Press = 325.5350 +Volume = 10920.4856 +---------------- Step 525000 ----- CPU = 5412.3206 (sec) ---------------- +TotEng = -3334.4227 KinEng = 636.5251 Temp = 294.9461 +PotEng = -3970.9479 E_bond = 0.3991 E_angle = 0.4677 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.9540 +E_coul = 27005.3904 E_long = -31790.1591 Press = 1523.7847 +Volume = 10656.3105 +---------------- Step 530000 ----- CPU = 5466.9147 (sec) ---------------- +TotEng = -3316.9168 KinEng = 646.7610 Temp = 299.6891 +PotEng = -3963.6778 E_bond = 0.1018 E_angle = 0.5484 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2333 +E_coul = 27133.7950 E_long = -31788.3564 Press = -1015.6194 +Volume = 10818.4326 +---------------- Step 535000 ----- CPU = 5521.2251 (sec) ---------------- +TotEng = -3302.8352 KinEng = 643.8918 Temp = 298.3596 +PotEng = -3946.7270 E_bond = 0.2817 E_angle = 0.5750 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9677 +E_coul = 27069.5635 E_long = -31789.1148 Press = 739.9180 +Volume = 10827.4375 +---------------- Step 540000 ----- CPU = 5577.1609 (sec) ---------------- +TotEng = -3248.6453 KinEng = 659.9977 Temp = 305.8226 +PotEng = -3908.6431 E_bond = 0.2640 E_angle = 0.5055 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.3887 +E_coul = 27209.8037 E_long = -31787.6049 Press = -1537.7697 +Volume = 11164.0314 +---------------- Step 545000 ----- CPU = 5632.8852 (sec) ---------------- +TotEng = -3364.6911 KinEng = 631.3129 Temp = 292.5309 +PotEng = -3996.0040 E_bond = 0.1083 E_angle = 0.2234 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.4244 +E_coul = 26987.3424 E_long = -31789.1027 Press = 913.5384 +Volume = 10792.6130 +---------------- Step 550000 ----- CPU = 5687.0748 (sec) ---------------- +TotEng = -3293.6327 KinEng = 657.7901 Temp = 304.7996 +PotEng = -3951.4228 E_bond = 0.2471 E_angle = 0.3785 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0406 +E_coul = 27063.7598 E_long = -31783.8488 Press = 190.1362 +Volume = 11161.4890 +---------------- Step 555000 ----- CPU = 5741.3759 (sec) ---------------- +TotEng = -3270.2332 KinEng = 656.0936 Temp = 304.0135 +PotEng = -3926.3267 E_bond = 0.2274 E_angle = 0.3602 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7356 +E_coul = 27100.2933 E_long = -31788.9432 Press = 313.4968 +Volume = 11030.8429 +---------------- Step 560000 ----- CPU = 5796.7347 (sec) ---------------- +TotEng = -3364.9038 KinEng = 644.3982 Temp = 298.5942 +PotEng = -4009.3020 E_bond = 0.0572 E_angle = 0.8614 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 833.5185 +E_coul = 26944.2422 E_long = -31787.9814 Press = 1595.8722 +Volume = 10783.8895 +---------------- Step 565000 ----- CPU = 5850.1473 (sec) ---------------- +TotEng = -3323.4281 KinEng = 643.3838 Temp = 298.1242 +PotEng = -3966.8118 E_bond = 0.2102 E_angle = 0.7819 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 664.1705 +E_coul = 27158.6093 E_long = -31790.5838 Press = -1350.9015 +Volume = 10807.5147 +---------------- Step 570000 ----- CPU = 5904.1886 (sec) ---------------- +TotEng = -3371.2747 KinEng = 614.5109 Temp = 284.7454 +PotEng = -3985.7856 E_bond = 0.1716 E_angle = 0.7487 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.3389 +E_coul = 27028.7468 E_long = -31789.7916 Press = 766.8715 +Volume = 10713.5130 +---------------- Step 575000 ----- CPU = 5960.8527 (sec) ---------------- +TotEng = -3333.4509 KinEng = 648.2571 Temp = 300.3823 +PotEng = -3981.7080 E_bond = 0.1457 E_angle = 0.6219 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.0248 +E_coul = 26998.0795 E_long = -31785.5800 Press = 1360.1160 +Volume = 10645.9430 +---------------- Step 580000 ----- CPU = 6017.5290 (sec) ---------------- +TotEng = -3298.2488 KinEng = 658.1206 Temp = 304.9528 +PotEng = -3956.3695 E_bond = 0.2182 E_angle = 0.6839 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7412 +E_coul = 27066.9171 E_long = -31787.9299 Press = 636.6410 +Volume = 10585.8390 +---------------- Step 585000 ----- CPU = 6073.6854 (sec) ---------------- +TotEng = -3307.3485 KinEng = 687.0069 Temp = 318.3378 +PotEng = -3994.3554 E_bond = 0.1118 E_angle = 0.8199 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9771 +E_coul = 27037.9642 E_long = -31788.2285 Press = -129.2235 +Volume = 10966.2310 +---------------- Step 590000 ----- CPU = 6128.1315 (sec) ---------------- +TotEng = -3290.8429 KinEng = 638.3294 Temp = 295.7821 +PotEng = -3929.1722 E_bond = 0.2528 E_angle = 0.7350 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7699 +E_coul = 27136.8783 E_long = -31787.8083 Press = -417.5810 +Volume = 11105.3980 +---------------- Step 595000 ----- CPU = 6173.5896 (sec) ---------------- +TotEng = -3253.7778 KinEng = 665.2627 Temp = 308.2622 +PotEng = -3919.0405 E_bond = 0.0951 E_angle = 0.8441 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6244 +E_coul = 27134.3911 E_long = -31788.9952 Press = 550.6310 +Volume = 10814.2201 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 +---------------- Step 600000 ----- CPU = 6225.4779 (sec) ---------------- +TotEng = -3312.5902 KinEng = 642.6413 Temp = 297.7801 +PotEng = -3955.2315 E_bond = 0.1468 E_angle = 0.5512 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.3702 +E_coul = 27077.6059 E_long = -31789.9057 Press = 578.6087 +Volume = 10691.7811 +---------------- Step 605000 ----- CPU = 6277.8415 (sec) ---------------- +TotEng = -3256.2626 KinEng = 656.2006 Temp = 304.0631 +PotEng = -3912.4632 E_bond = 0.0802 E_angle = 0.7888 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6261 +E_coul = 27130.8257 E_long = -31787.7840 Press = 464.3705 +Volume = 10870.1168 +---------------- Step 610000 ----- CPU = 6328.6458 (sec) ---------------- +TotEng = -3334.3628 KinEng = 638.7679 Temp = 295.9853 +PotEng = -3973.1307 E_bond = 0.1425 E_angle = 0.8561 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.7254 +E_coul = 27030.8811 E_long = -31787.7358 Press = 854.9399 +Volume = 10845.7149 +---------------- Step 615000 ----- CPU = 6379.6595 (sec) ---------------- +TotEng = -3336.3545 KinEng = 644.1975 Temp = 298.5012 +PotEng = -3980.5519 E_bond = 0.1820 E_angle = 1.3358 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.5984 +E_coul = 27018.0799 E_long = -31789.7481 Press = 573.4123 +Volume = 10914.7569 +---------------- Step 620000 ----- CPU = 6430.7773 (sec) ---------------- +TotEng = -3360.5037 KinEng = 633.2530 Temp = 293.4299 +PotEng = -3993.7567 E_bond = 0.1685 E_angle = 0.7203 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1814 +E_coul = 27032.2732 E_long = -31791.1001 Press = 396.2593 +Volume = 10791.9488 +---------------- Step 625000 ----- CPU = 6478.8150 (sec) ---------------- +TotEng = -3255.7498 KinEng = 626.9309 Temp = 290.5004 +PotEng = -3882.6807 E_bond = 0.1258 E_angle = 0.8427 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9868 +E_coul = 27170.9558 E_long = -31786.5919 Press = 316.0485 +Volume = 11087.7923 +---------------- Step 630000 ----- CPU = 6532.8531 (sec) ---------------- +TotEng = -3263.9094 KinEng = 639.6385 Temp = 296.3888 +PotEng = -3903.5479 E_bond = 0.1016 E_angle = 1.0630 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.3997 +E_coul = 27173.3170 E_long = -31784.4292 Press = -515.4023 +Volume = 10967.1216 +---------------- Step 635000 ----- CPU = 6587.6620 (sec) ---------------- +TotEng = -3282.1650 KinEng = 648.7653 Temp = 300.6178 +PotEng = -3930.9303 E_bond = 0.2893 E_angle = 0.6347 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5872 +E_coul = 27103.6105 E_long = -31784.0520 Press = 118.8197 +Volume = 10985.7215 +---------------- Step 640000 ----- CPU = 6643.2129 (sec) ---------------- +TotEng = -3274.2724 KinEng = 652.9556 Temp = 302.5595 +PotEng = -3927.2280 E_bond = 0.1297 E_angle = 0.6619 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7617 +E_coul = 27112.4668 E_long = -31789.2481 Press = 268.2855 +Volume = 10921.0010 +---------------- Step 645000 ----- CPU = 6700.0082 (sec) ---------------- +TotEng = -3230.0984 KinEng = 659.6551 Temp = 305.6638 +PotEng = -3889.7534 E_bond = 0.1908 E_angle = 0.7994 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9092 +E_coul = 27190.2788 E_long = -31785.9317 Press = -516.7425 +Volume = 11086.1122 +---------------- Step 650000 ----- CPU = 6755.0820 (sec) ---------------- +TotEng = -3238.9919 KinEng = 662.2792 Temp = 306.8798 +PotEng = -3901.2711 E_bond = 0.0882 E_angle = 0.7278 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.0127 +E_coul = 27175.4144 E_long = -31785.5142 Press = -207.9395 +Volume = 10781.6145 +---------------- Step 655000 ----- CPU = 6811.8688 (sec) ---------------- +TotEng = -3274.9027 KinEng = 637.6661 Temp = 295.4748 +PotEng = -3912.5688 E_bond = 0.1644 E_angle = 0.5176 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1404 +E_coul = 27120.0518 E_long = -31789.4430 Press = 831.4166 +Volume = 10846.3104 +---------------- Step 660000 ----- CPU = 6865.0838 (sec) ---------------- +TotEng = -3298.2850 KinEng = 641.7470 Temp = 297.3658 +PotEng = -3940.0320 E_bond = 0.1616 E_angle = 0.3926 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.9572 +E_coul = 27028.8222 E_long = -31788.3656 Press = 1806.7328 +Volume = 10783.4843 +---------------- Step 665000 ----- CPU = 6919.4863 (sec) ---------------- +TotEng = -3354.1884 KinEng = 649.3721 Temp = 300.8990 +PotEng = -4003.5605 E_bond = 0.0815 E_angle = 0.7585 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7359 +E_coul = 26985.6009 E_long = -31786.7372 Press = 776.4425 +Volume = 10926.9134 +---------------- Step 670000 ----- CPU = 6973.9407 (sec) ---------------- +TotEng = -3296.1787 KinEng = 640.7396 Temp = 296.8990 +PotEng = -3936.9183 E_bond = 0.1113 E_angle = 1.2198 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.1708 +E_coul = 27145.7941 E_long = -31789.2143 Press = -525.2590 +Volume = 10960.0221 +---------------- Step 675000 ----- CPU = 7029.7296 (sec) ---------------- +TotEng = -3285.7964 KinEng = 651.7352 Temp = 301.9940 +PotEng = -3937.5316 E_bond = 0.5046 E_angle = 0.7384 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2954 +E_coul = 27133.4894 E_long = -31787.5594 Press = -173.9906 +Volume = 10971.2016 +---------------- Step 680000 ----- CPU = 7082.0222 (sec) ---------------- +TotEng = -3308.1470 KinEng = 660.0604 Temp = 305.8516 +PotEng = -3968.2075 E_bond = 0.0630 E_angle = 0.3163 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 829.6179 +E_coul = 26988.5720 E_long = -31786.7767 Press = 1713.0772 +Volume = 10878.7019 +---------------- Step 685000 ----- CPU = 7131.8990 (sec) ---------------- +TotEng = -3294.9893 KinEng = 666.4552 Temp = 308.8148 +PotEng = -3961.4446 E_bond = 0.1258 E_angle = 0.7508 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9787 +E_coul = 27058.5718 E_long = -31787.8716 Press = 217.4679 +Volume = 10945.3597 +---------------- Step 690000 ----- CPU = 7180.3103 (sec) ---------------- +TotEng = -3366.2558 KinEng = 595.3470 Temp = 275.8655 +PotEng = -3961.6029 E_bond = 0.2823 E_angle = 0.6159 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9870 +E_coul = 27026.9054 E_long = -31787.3934 Press = 954.9495 +Volume = 10823.8955 +---------------- Step 695000 ----- CPU = 7231.1570 (sec) ---------------- +TotEng = -3387.7535 KinEng = 649.7924 Temp = 301.0938 +PotEng = -4037.5459 E_bond = 0.6124 E_angle = 0.3745 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.0854 +E_coul = 26971.5725 E_long = -31791.1906 Press = -188.5178 +Volume = 11004.7668 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 +---------------- Step 700000 ----- CPU = 7285.6866 (sec) ---------------- +TotEng = -3217.0031 KinEng = 679.2256 Temp = 314.7322 +PotEng = -3896.2288 E_bond = 0.1493 E_angle = 1.3250 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2405 +E_coul = 27132.7499 E_long = -31788.6935 Press = 912.2805 +Volume = 10846.6258 +---------------- Step 705000 ----- CPU = 7336.1168 (sec) ---------------- +TotEng = -3294.0433 KinEng = 677.6658 Temp = 314.0095 +PotEng = -3971.7091 E_bond = 0.1268 E_angle = 0.3780 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.5086 +E_coul = 27083.7339 E_long = -31788.4563 Press = -243.7789 +Volume = 10906.5036 +---------------- Step 710000 ----- CPU = 7387.1806 (sec) ---------------- +TotEng = -3304.9648 KinEng = 633.7775 Temp = 293.6730 +PotEng = -3938.7424 E_bond = 0.2731 E_angle = 0.7729 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2525 +E_coul = 27131.1767 E_long = -31788.2176 Press = -496.9016 +Volume = 11094.7687 +---------------- Step 715000 ----- CPU = 7436.4941 (sec) ---------------- +TotEng = -3297.2758 KinEng = 636.0344 Temp = 294.7187 +PotEng = -3933.3102 E_bond = 0.3507 E_angle = 0.4682 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7741 +E_coul = 27082.0674 E_long = -31788.9706 Press = 909.3768 +Volume = 10717.7334 +---------------- Step 720000 ----- CPU = 7487.3830 (sec) ---------------- +TotEng = -3358.4279 KinEng = 634.5487 Temp = 294.0303 +PotEng = -3992.9767 E_bond = 0.1228 E_angle = 0.6535 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6249 +E_coul = 27033.2363 E_long = -31788.6142 Press = -203.7061 +Volume = 11062.9813 +---------------- Step 725000 ----- CPU = 7542.5698 (sec) ---------------- +TotEng = -3273.7622 KinEng = 648.0850 Temp = 300.3026 +PotEng = -3921.8473 E_bond = 0.0643 E_angle = 1.0307 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 830.8892 +E_coul = 27032.3411 E_long = -31786.1726 Press = 1973.2144 +Volume = 10860.9264 +---------------- Step 730000 ----- CPU = 7598.0843 (sec) ---------------- +TotEng = -3341.8103 KinEng = 637.5900 Temp = 295.4396 +PotEng = -3979.4003 E_bond = 0.1386 E_angle = 0.9444 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7774 +E_coul = 27028.7653 E_long = -31791.0260 Press = 256.4915 +Volume = 11163.4479 +---------------- Step 735000 ----- CPU = 7653.4410 (sec) ---------------- +TotEng = -3289.0544 KinEng = 647.7259 Temp = 300.1362 +PotEng = -3936.7804 E_bond = 0.3410 E_angle = 0.7877 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.1750 +E_coul = 27143.7249 E_long = -31788.8090 Press = -875.2039 +Volume = 11212.8630 +---------------- Step 740000 ----- CPU = 7707.1645 (sec) ---------------- +TotEng = -3358.1822 KinEng = 644.4884 Temp = 298.6360 +PotEng = -4002.6706 E_bond = 0.2206 E_angle = 0.3686 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.7510 +E_coul = 27019.5482 E_long = -31789.5590 Press = -296.8295 +Volume = 11087.4974 +---------------- Step 745000 ----- CPU = 7762.2139 (sec) ---------------- +TotEng = -3322.8226 KinEng = 640.4921 Temp = 296.7843 +PotEng = -3963.3148 E_bond = 0.5264 E_angle = 0.6981 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.9409 +E_coul = 27108.3969 E_long = -31790.8771 Press = -873.1344 +Volume = 11036.6057 +---------------- Step 750000 ----- CPU = 7818.1961 (sec) ---------------- +TotEng = -3261.5080 KinEng = 656.8743 Temp = 304.3753 +PotEng = -3918.3823 E_bond = 0.1153 E_angle = 1.5260 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9149 +E_coul = 27126.5088 E_long = -31786.4472 Press = 279.7475 +Volume = 11018.0680 +---------------- Step 755000 ----- CPU = 7873.4101 (sec) ---------------- +TotEng = -3358.9061 KinEng = 612.3912 Temp = 283.7632 +PotEng = -3971.2973 E_bond = 0.1262 E_angle = 1.0987 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.8608 +E_coul = 27141.5018 E_long = -31787.8849 Press = -1651.4391 +Volume = 11149.7921 +---------------- Step 760000 ----- CPU = 7928.4830 (sec) ---------------- +TotEng = -3322.4022 KinEng = 626.7835 Temp = 290.4321 +PotEng = -3949.1857 E_bond = 0.5796 E_angle = 0.8296 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0486 +E_coul = 27072.9916 E_long = -31788.6352 Press = 416.4106 +Volume = 10915.9107 +---------------- Step 765000 ----- CPU = 7980.2724 (sec) ---------------- +TotEng = -3312.1873 KinEng = 661.6537 Temp = 306.5899 +PotEng = -3973.8410 E_bond = 0.2456 E_angle = 0.3815 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.7960 +E_coul = 27055.0157 E_long = -31788.2798 Press = 368.4283 +Volume = 10859.9959 +---------------- Step 770000 ----- CPU = 8032.1824 (sec) ---------------- +TotEng = -3340.0380 KinEng = 631.4028 Temp = 292.5726 +PotEng = -3971.4409 E_bond = 0.1195 E_angle = 0.7137 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5057 +E_coul = 27041.6851 E_long = -31786.4649 Press = 85.3901 +Volume = 11129.1839 +---------------- Step 775000 ----- CPU = 8087.4428 (sec) ---------------- +TotEng = -3297.4967 KinEng = 651.8676 Temp = 302.0554 +PotEng = -3949.3643 E_bond = 0.1697 E_angle = 0.6461 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.2546 +E_coul = 27044.5097 E_long = -31782.9444 Press = 874.4362 +Volume = 11071.9584 +---------------- Step 780000 ----- CPU = 8142.6960 (sec) ---------------- +TotEng = -3258.9155 KinEng = 658.9523 Temp = 305.3382 +PotEng = -3917.8677 E_bond = 0.5309 E_angle = 0.5200 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.0800 +E_coul = 27148.9348 E_long = -31785.9335 Press = -513.2991 +Volume = 11125.6528 +---------------- Step 785000 ----- CPU = 8197.1595 (sec) ---------------- +TotEng = -3282.6124 KinEng = 661.2103 Temp = 306.3845 +PotEng = -3943.8227 E_bond = 0.3054 E_angle = 0.6742 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.9576 +E_coul = 27180.7269 E_long = -31787.4869 Press = -1814.9670 +Volume = 11195.7901 +---------------- Step 790000 ----- CPU = 8251.2161 (sec) ---------------- +TotEng = -3306.8918 KinEng = 659.1126 Temp = 305.4125 +PotEng = -3966.0044 E_bond = 0.3251 E_angle = 0.5274 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2890 +E_coul = 27052.5946 E_long = -31785.7406 Press = 725.9066 +Volume = 10798.9775 +---------------- Step 795000 ----- CPU = 8306.7999 (sec) ---------------- +TotEng = -3384.9481 KinEng = 611.3216 Temp = 283.2676 +PotEng = -3996.2697 E_bond = 0.1681 E_angle = 0.2993 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.2936 +E_coul = 27083.0548 E_long = -31787.0856 Press = -864.2662 +Volume = 10780.9654 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 +---------------- Step 800000 ----- CPU = 8362.2872 (sec) ---------------- +TotEng = -3277.3901 KinEng = 662.0178 Temp = 306.7586 +PotEng = -3939.4079 E_bond = 0.2345 E_angle = 0.6891 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9246 +E_coul = 27074.2265 E_long = -31789.4825 Press = 675.9480 +Volume = 10952.0507 +---------------- Step 805000 ----- CPU = 8413.1298 (sec) ---------------- +TotEng = -3319.4741 KinEng = 654.0524 Temp = 303.0677 +PotEng = -3973.5265 E_bond = 0.4642 E_angle = 0.5009 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.5197 +E_coul = 27009.1691 E_long = -31789.1803 Press = 1232.1617 +Volume = 10910.8688 +---------------- Step 810000 ----- CPU = 8463.2591 (sec) ---------------- +TotEng = -3276.7631 KinEng = 655.7413 Temp = 303.8503 +PotEng = -3932.5044 E_bond = 0.3204 E_angle = 0.6235 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.0267 +E_coul = 27099.4852 E_long = -31789.9603 Press = 691.8649 +Volume = 10914.0041 +---------------- Step 815000 ----- CPU = 8515.0149 (sec) ---------------- +TotEng = -3307.4804 KinEng = 649.5808 Temp = 300.9957 +PotEng = -3957.0612 E_bond = 0.2799 E_angle = 1.1854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6243 +E_coul = 27117.4942 E_long = -31788.6450 Press = -494.3504 +Volume = 10868.0888 +---------------- Step 820000 ----- CPU = 8564.8640 (sec) ---------------- +TotEng = -3340.4419 KinEng = 621.1159 Temp = 287.8060 +PotEng = -3961.5578 E_bond = 0.4558 E_angle = 0.5496 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4666 +E_coul = 27080.8048 E_long = -31787.8347 Press = 187.3428 +Volume = 10855.6817 +---------------- Step 825000 ----- CPU = 8619.7119 (sec) ---------------- +TotEng = -3339.9061 KinEng = 609.3683 Temp = 282.3625 +PotEng = -3949.2744 E_bond = 0.3393 E_angle = 1.1833 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2929 +E_coul = 27102.2996 E_long = -31786.3895 Press = -399.6884 +Volume = 11007.9623 +---------------- Step 830000 ----- CPU = 8675.3100 (sec) ---------------- +TotEng = -3278.1011 KinEng = 651.4432 Temp = 301.8587 +PotEng = -3929.5442 E_bond = 0.1625 E_angle = 0.6956 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7619 +E_coul = 27075.5275 E_long = -31787.6917 Press = 1181.6833 +Volume = 10802.5414 +---------------- Step 835000 ----- CPU = 8729.2244 (sec) ---------------- +TotEng = -3296.6351 KinEng = 644.4004 Temp = 298.5953 +PotEng = -3941.0355 E_bond = 0.0947 E_angle = 1.4128 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1812 +E_coul = 27144.0837 E_long = -31788.8079 Press = -406.6592 +Volume = 10743.9067 +---------------- Step 840000 ----- CPU = 8785.1868 (sec) ---------------- +TotEng = -3269.0157 KinEng = 657.7252 Temp = 304.7696 +PotEng = -3926.7410 E_bond = 0.0691 E_angle = 1.6957 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0671 +E_coul = 27119.1369 E_long = -31789.7097 Press = 79.3467 +Volume = 10974.6819 +---------------- Step 845000 ----- CPU = 8840.4076 (sec) ---------------- +TotEng = -3291.8646 KinEng = 662.4229 Temp = 306.9464 +PotEng = -3954.2875 E_bond = 0.2699 E_angle = 0.9750 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1744 +E_coul = 27095.2758 E_long = -31786.9826 Press = -241.3484 +Volume = 11124.4622 +---------------- Step 850000 ----- CPU = 8894.6695 (sec) ---------------- +TotEng = -3335.2613 KinEng = 645.4212 Temp = 299.0683 +PotEng = -3980.6825 E_bond = 0.4345 E_angle = 1.4760 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0980 +E_coul = 27106.5366 E_long = -31789.2277 Press = -1074.2234 +Volume = 11003.7961 +---------------- Step 855000 ----- CPU = 8948.5818 (sec) ---------------- +TotEng = -3268.5906 KinEng = 656.9753 Temp = 304.4221 +PotEng = -3925.5660 E_bond = 0.3079 E_angle = 1.9022 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.3951 +E_coul = 27148.6283 E_long = -31787.7994 Press = -731.3476 +Volume = 11168.0224 +---------------- Step 860000 ----- CPU = 9003.3674 (sec) ---------------- +TotEng = -3294.4197 KinEng = 659.2255 Temp = 305.4648 +PotEng = -3953.6452 E_bond = 0.0903 E_angle = 1.9625 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3977 +E_coul = 27096.3623 E_long = -31787.4580 Press = -296.8278 +Volume = 11042.7100 +---------------- Step 865000 ----- CPU = 9058.3577 (sec) ---------------- +TotEng = -3260.6872 KinEng = 674.0183 Temp = 312.3193 +PotEng = -3934.7055 E_bond = 0.2464 E_angle = 1.7157 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.7474 +E_coul = 27069.4711 E_long = -31788.8861 Press = 1225.3801 +Volume = 10869.7333 +---------------- Step 870000 ----- CPU = 9112.9153 (sec) ---------------- +TotEng = -3340.2901 KinEng = 627.5866 Temp = 290.8043 +PotEng = -3967.8768 E_bond = 0.2520 E_angle = 1.2245 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9125 +E_coul = 27102.7777 E_long = -31791.0435 Press = -458.0254 +Volume = 10894.7827 +---------------- Step 875000 ----- CPU = 9167.5788 (sec) ---------------- +TotEng = -3392.6303 KinEng = 641.8330 Temp = 297.4056 +PotEng = -4034.4634 E_bond = 0.1902 E_angle = 1.1827 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2482 +E_coul = 27037.7537 E_long = -31790.8381 Press = -1017.9522 +Volume = 10890.8156 +---------------- Step 880000 ----- CPU = 9222.7633 (sec) ---------------- +TotEng = -3361.7052 KinEng = 640.6567 Temp = 296.8606 +PotEng = -4002.3619 E_bond = 0.1608 E_angle = 2.1361 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.5838 +E_coul = 27006.5917 E_long = -31788.8343 Press = 229.3726 +Volume = 11009.0870 +---------------- Step 885000 ----- CPU = 9277.3558 (sec) ---------------- +TotEng = -3275.8331 KinEng = 641.2676 Temp = 297.1436 +PotEng = -3917.1007 E_bond = 0.2790 E_angle = 1.6801 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.2622 +E_coul = 27076.8539 E_long = -31786.1759 Press = 1138.8214 +Volume = 11123.6040 +---------------- Step 890000 ----- CPU = 9332.7859 (sec) ---------------- +TotEng = -3356.3729 KinEng = 639.8434 Temp = 296.4837 +PotEng = -3996.2162 E_bond = 0.2238 E_angle = 0.6979 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9020 +E_coul = 27055.2476 E_long = -31788.2875 Press = -307.9895 +Volume = 10905.8936 +---------------- Step 895000 ----- CPU = 9388.2937 (sec) ---------------- +TotEng = -3333.3759 KinEng = 602.8133 Temp = 279.3251 +PotEng = -3936.1892 E_bond = 0.2143 E_angle = 1.3661 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.3233 +E_coul = 27126.9024 E_long = -31788.9953 Press = -442.9180 +Volume = 11044.0725 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 +---------------- Step 900000 ----- CPU = 9442.0420 (sec) ---------------- +TotEng = -3304.8370 KinEng = 650.3896 Temp = 301.3705 +PotEng = -3955.2266 E_bond = 0.5269 E_angle = 3.2417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.5702 +E_coul = 27054.8159 E_long = -31790.3812 Press = 434.9728 +Volume = 11111.8723 +---------------- Step 905000 ----- CPU = 9492.8912 (sec) ---------------- +TotEng = -3411.7343 KinEng = 635.6877 Temp = 294.5581 +PotEng = -4047.4220 E_bond = 0.1228 E_angle = 1.2947 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.7690 +E_coul = 26966.7438 E_long = -31787.3524 Press = 55.7056 +Volume = 10726.5858 +---------------- Step 910000 ----- CPU = 9542.6243 (sec) ---------------- +TotEng = -3335.1031 KinEng = 628.9080 Temp = 291.4166 +PotEng = -3964.0111 E_bond = 0.3926 E_angle = 1.6721 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.8069 +E_coul = 27083.7568 E_long = -31788.6395 Press = -139.6697 +Volume = 10850.9236 +---------------- Step 915000 ----- CPU = 9593.9925 (sec) ---------------- +TotEng = -3243.4798 KinEng = 660.0597 Temp = 305.8513 +PotEng = -3903.5395 E_bond = 0.0318 E_angle = 0.4872 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0558 +E_coul = 27183.0081 E_long = -31790.1224 Press = -462.8289 +Volume = 11133.4669 +---------------- Step 920000 ----- CPU = 9645.3740 (sec) ---------------- +TotEng = -3313.9021 KinEng = 647.5053 Temp = 300.0340 +PotEng = -3961.4074 E_bond = 1.3036 E_angle = 1.5327 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6948 +E_coul = 27091.5779 E_long = -31786.5163 Press = 12.8854 +Volume = 10779.0194 +---------------- Step 925000 ----- CPU = 9699.5207 (sec) ---------------- +TotEng = -3303.0060 KinEng = 653.4905 Temp = 302.8074 +PotEng = -3956.4965 E_bond = 0.1566 E_angle = 1.0315 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.3152 +E_coul = 27054.4935 E_long = -31788.4934 Press = 508.5063 +Volume = 11172.2774 +---------------- Step 930000 ----- CPU = 9754.3837 (sec) ---------------- +TotEng = -3295.4003 KinEng = 639.1331 Temp = 296.1546 +PotEng = -3934.5334 E_bond = 0.2950 E_angle = 1.2139 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1076 +E_coul = 27109.3092 E_long = -31789.4591 Press = 280.9056 +Volume = 10918.8729 +---------------- Step 935000 ----- CPU = 9809.6285 (sec) ---------------- +TotEng = -3265.4618 KinEng = 687.0924 Temp = 318.3775 +PotEng = -3952.5543 E_bond = 0.1803 E_angle = 1.4360 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9597 +E_coul = 27115.0617 E_long = -31789.1919 Press = -614.9306 +Volume = 11046.7887 +---------------- Step 940000 ----- CPU = 9863.3801 (sec) ---------------- +TotEng = -3302.4704 KinEng = 664.2604 Temp = 307.7978 +PotEng = -3966.7308 E_bond = 0.2287 E_angle = 1.2835 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3464 +E_coul = 27049.7261 E_long = -31788.3156 Press = 59.1931 +Volume = 11115.0000 +---------------- Step 945000 ----- CPU = 9916.9566 (sec) ---------------- +TotEng = -3222.3796 KinEng = 670.3013 Temp = 310.5969 +PotEng = -3892.6809 E_bond = 0.3526 E_angle = 0.7978 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.4389 +E_coul = 27207.7876 E_long = -31789.0578 Press = -592.9405 +Volume = 11071.7914 +---------------- Step 950000 ----- CPU = 9970.4194 (sec) ---------------- +TotEng = -3348.6326 KinEng = 624.9202 Temp = 289.5688 +PotEng = -3973.5528 E_bond = 0.2477 E_angle = 1.1225 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7616 +E_coul = 27062.0718 E_long = -31787.7564 Press = -320.2929 +Volume = 11064.6455 +---------------- Step 955000 ----- CPU = 10025.3816 (sec) ---------------- +TotEng = -3375.0713 KinEng = 636.6621 Temp = 295.0096 +PotEng = -4011.7334 E_bond = 0.2801 E_angle = 1.1140 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4535 +E_coul = 27021.3697 E_long = -31788.9507 Press = 152.9228 +Volume = 10690.8871 +---------------- Step 960000 ----- CPU = 10081.3821 (sec) ---------------- +TotEng = -3307.0977 KinEng = 648.5520 Temp = 300.5190 +PotEng = -3955.6497 E_bond = 0.1850 E_angle = 1.5141 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.0963 +E_coul = 27096.8088 E_long = -31786.2539 Press = -550.2331 +Volume = 11142.1490 +---------------- Step 965000 ----- CPU = 10136.3218 (sec) ---------------- +TotEng = -3290.7763 KinEng = 617.9604 Temp = 286.3438 +PotEng = -3908.7367 E_bond = 0.0946 E_angle = 1.2473 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1689 +E_coul = 27147.4766 E_long = -31785.7240 Press = -219.6550 +Volume = 11162.3858 +---------------- Step 970000 ----- CPU = 10192.2573 (sec) ---------------- +TotEng = -3289.2196 KinEng = 645.4660 Temp = 299.0891 +PotEng = -3934.6856 E_bond = 0.3575 E_angle = 1.7221 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.6026 +E_coul = 27159.8699 E_long = -31788.2376 Press = -992.6378 +Volume = 11120.4602 +---------------- Step 975000 ----- CPU = 10247.5080 (sec) ---------------- +TotEng = -3274.8977 KinEng = 692.0960 Temp = 320.6960 +PotEng = -3966.9938 E_bond = 0.0492 E_angle = 0.7492 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1195 +E_coul = 27068.7239 E_long = -31788.6356 Press = -104.1141 +Volume = 11020.8260 +---------------- Step 980000 ----- CPU = 10302.2408 (sec) ---------------- +TotEng = -3266.9237 KinEng = 668.6154 Temp = 309.8158 +PotEng = -3935.5391 E_bond = 0.7996 E_angle = 1.2809 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.8644 +E_coul = 27177.9277 E_long = -31789.4117 Press = -1165.3465 +Volume = 10992.9357 +---------------- Step 985000 ----- CPU = 10356.8085 (sec) ---------------- +TotEng = -3297.0181 KinEng = 615.0544 Temp = 284.9972 +PotEng = -3912.0725 E_bond = 0.2289 E_angle = 1.0159 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8220 +E_coul = 27122.6934 E_long = -31785.8328 Press = 359.0478 +Volume = 11007.1483 +---------------- Step 990000 ----- CPU = 10412.2927 (sec) ---------------- +TotEng = -3278.1061 KinEng = 695.1851 Temp = 322.1274 +PotEng = -3973.2913 E_bond = 0.1129 E_angle = 1.2532 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.4670 +E_coul = 26996.3652 E_long = -31789.4896 Press = 1448.2628 +Volume = 10947.6394 +---------------- Step 995000 ----- CPU = 10467.6111 (sec) ---------------- +TotEng = -3320.0994 KinEng = 660.5926 Temp = 306.0982 +PotEng = -3980.6920 E_bond = 0.1866 E_angle = 1.5858 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.9280 +E_coul = 27026.3032 E_long = -31787.6956 Press = 735.7981 +Volume = 10850.7671 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 +---------------- Step 1000000 ----- CPU = 10523.2612 (sec) ---------------- +TotEng = -3324.3519 KinEng = 659.7629 Temp = 305.7138 +PotEng = -3984.1147 E_bond = 0.2577 E_angle = 1.0191 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5196 +E_coul = 27036.1246 E_long = -31789.0357 Press = 58.2207 +Volume = 11081.9918 +---------------- Step 1005000 ----- CPU = 10575.7442 (sec) ---------------- +TotEng = -3331.6220 KinEng = 646.7706 Temp = 299.6936 +PotEng = -3978.3926 E_bond = 0.2493 E_angle = 0.5906 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.6627 +E_coul = 27073.6688 E_long = -31788.5640 Press = -363.6099 +Volume = 10927.4670 +---------------- Step 1010000 ----- CPU = 10627.4542 (sec) ---------------- +TotEng = -3262.2585 KinEng = 644.7089 Temp = 298.7382 +PotEng = -3906.9674 E_bond = 0.2184 E_angle = 0.6500 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.0194 +E_coul = 27197.3470 E_long = -31788.2024 Press = -1155.3415 +Volume = 11145.2110 +---------------- Step 1015000 ----- CPU = 10679.9984 (sec) ---------------- +TotEng = -3251.7454 KinEng = 638.9184 Temp = 296.0551 +PotEng = -3890.6638 E_bond = 0.1191 E_angle = 0.4295 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1514 +E_coul = 27150.5061 E_long = -31785.8700 Press = 206.5148 +Volume = 11191.6245 +---------------- Step 1020000 ----- CPU = 10730.7583 (sec) ---------------- +TotEng = -3281.0629 KinEng = 642.8048 Temp = 297.8559 +PotEng = -3923.8677 E_bond = 0.2097 E_angle = 0.7481 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6892 +E_coul = 27152.9464 E_long = -31787.4613 Press = -241.7638 +Volume = 10999.3540 +---------------- Step 1025000 ----- CPU = 10784.4928 (sec) ---------------- +TotEng = -3293.8353 KinEng = 667.8071 Temp = 309.4412 +PotEng = -3961.6424 E_bond = 0.1209 E_angle = 0.4754 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6936 +E_coul = 27111.4417 E_long = -31788.3739 Press = -613.1588 +Volume = 11101.0779 +---------------- Step 1030000 ----- CPU = 10840.8561 (sec) ---------------- +TotEng = -3256.6842 KinEng = 652.5039 Temp = 302.3502 +PotEng = -3909.1880 E_bond = 0.3967 E_angle = 0.5788 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9010 +E_coul = 27130.3642 E_long = -31780.4287 Press = 392.0422 +Volume = 10894.0913 +---------------- Step 1035000 ----- CPU = 10895.8706 (sec) ---------------- +TotEng = -3303.8793 KinEng = 674.5432 Temp = 312.5625 +PotEng = -3978.4225 E_bond = 0.2042 E_angle = 0.7450 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.0328 +E_coul = 27026.4595 E_long = -31788.8640 Press = 364.1375 +Volume = 11163.0306 +---------------- Step 1040000 ----- CPU = 10950.7841 (sec) ---------------- +TotEng = -3319.4198 KinEng = 644.8406 Temp = 298.7992 +PotEng = -3964.2604 E_bond = 0.1606 E_angle = 0.7079 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8506 +E_coul = 27096.6021 E_long = -31787.5816 Press = -872.6897 +Volume = 11163.8598 +---------------- Step 1045000 ----- CPU = 11006.6700 (sec) ---------------- +TotEng = -3283.3595 KinEng = 661.1955 Temp = 306.3776 +PotEng = -3944.5550 E_bond = 0.4351 E_angle = 0.8025 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4328 +E_coul = 27082.9635 E_long = -31788.1889 Press = 560.3043 +Volume = 10764.1098 +---------------- Step 1050000 ----- CPU = 11062.0416 (sec) ---------------- +TotEng = -3246.6389 KinEng = 667.5454 Temp = 309.3200 +PotEng = -3914.1843 E_bond = 0.2121 E_angle = 0.7732 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4261 +E_coul = 27165.0186 E_long = -31786.6143 Press = -281.1456 +Volume = 11085.7939 +---------------- Step 1055000 ----- CPU = 11117.4985 (sec) ---------------- +TotEng = -3268.8409 KinEng = 647.4990 Temp = 300.0311 +PotEng = -3916.3398 E_bond = 0.3605 E_angle = 1.3676 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3448 +E_coul = 27128.8085 E_long = -31787.2213 Press = -131.7211 +Volume = 11083.6299 +---------------- Step 1060000 ----- CPU = 11172.7755 (sec) ---------------- +TotEng = -3300.7326 KinEng = 652.8138 Temp = 302.4938 +PotEng = -3953.5464 E_bond = 0.0415 E_angle = 0.4813 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 813.8723 +E_coul = 27021.5720 E_long = -31789.5135 Press = 1773.8091 +Volume = 10698.7879 +---------------- Step 1065000 ----- CPU = 11227.7519 (sec) ---------------- +TotEng = -3253.4009 KinEng = 633.3417 Temp = 293.4710 +PotEng = -3886.7427 E_bond = 0.1971 E_angle = 1.0702 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8093 +E_coul = 27142.1068 E_long = -31784.9261 Press = 446.1194 +Volume = 11099.2808 +---------------- Step 1070000 ----- CPU = 11282.6522 (sec) ---------------- +TotEng = -3279.2949 KinEng = 665.9091 Temp = 308.5617 +PotEng = -3945.2040 E_bond = 0.3048 E_angle = 0.4309 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2854 +E_coul = 27122.9062 E_long = -31787.1313 Press = -554.1350 +Volume = 10991.0092 +---------------- Step 1075000 ----- CPU = 11337.1254 (sec) ---------------- +TotEng = -3268.2498 KinEng = 680.3346 Temp = 315.2461 +PotEng = -3948.5843 E_bond = 0.2156 E_angle = 0.9264 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1369 +E_coul = 27083.0324 E_long = -31788.8956 Press = 205.7084 +Volume = 11111.1090 +---------------- Step 1080000 ----- CPU = 11390.0160 (sec) ---------------- +TotEng = -3273.8415 KinEng = 673.6637 Temp = 312.1550 +PotEng = -3947.5053 E_bond = 0.6148 E_angle = 0.2811 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.1057 +E_coul = 27173.6857 E_long = -31787.1926 Press = -1747.3880 +Volume = 11112.5924 +---------------- Step 1085000 ----- CPU = 11445.1400 (sec) ---------------- +TotEng = -3348.6380 KinEng = 607.0541 Temp = 281.2901 +PotEng = -3955.6921 E_bond = 0.1432 E_angle = 0.5421 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0782 +E_coul = 27089.1994 E_long = -31785.6551 Press = -22.1023 +Volume = 10903.1932 +---------------- Step 1090000 ----- CPU = 11499.7451 (sec) ---------------- +TotEng = -3308.5953 KinEng = 633.1751 Temp = 293.3938 +PotEng = -3941.7705 E_bond = 0.6257 E_angle = 0.7898 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0298 +E_coul = 27072.9422 E_long = -31786.1580 Press = 928.7199 +Volume = 10750.0841 +---------------- Step 1095000 ----- CPU = 11553.5114 (sec) ---------------- +TotEng = -3248.0031 KinEng = 681.4997 Temp = 315.7860 +PotEng = -3929.5028 E_bond = 0.5458 E_angle = 0.4723 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0989 +E_coul = 27130.0719 E_long = -31787.6918 Press = -511.4830 +Volume = 11348.6983 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 +---------------- Step 1100000 ----- CPU = 11607.5921 (sec) ---------------- +TotEng = -3329.5131 KinEng = 646.2058 Temp = 299.4318 +PotEng = -3975.7190 E_bond = 0.3751 E_angle = 0.6949 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6861 +E_coul = 27049.1892 E_long = -31789.6643 Press = 431.0857 +Volume = 11009.1640 +---------------- Step 1105000 ----- CPU = 11658.1586 (sec) ---------------- +TotEng = -3297.2093 KinEng = 665.6420 Temp = 308.4380 +PotEng = -3962.8513 E_bond = 0.2323 E_angle = 0.6521 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.8462 +E_coul = 27026.3313 E_long = -31789.9132 Press = 1005.8304 +Volume = 10978.4645 +---------------- Step 1110000 ----- CPU = 11709.6561 (sec) ---------------- +TotEng = -3326.0860 KinEng = 611.9554 Temp = 283.5613 +PotEng = -3938.0414 E_bond = 0.2102 E_angle = 0.5825 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.0139 +E_coul = 27160.0085 E_long = -31788.8565 Press = -881.8958 +Volume = 11036.3298 +---------------- Step 1115000 ----- CPU = 11760.6619 (sec) ---------------- +TotEng = -3302.4745 KinEng = 652.9833 Temp = 302.5723 +PotEng = -3955.4579 E_bond = 0.2402 E_angle = 0.4046 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3093 +E_coul = 27125.3267 E_long = -31790.7386 Press = -342.8144 +Volume = 10817.4745 +---------------- Step 1120000 ----- CPU = 11812.7009 (sec) ---------------- +TotEng = -3302.3393 KinEng = 626.4723 Temp = 290.2879 +PotEng = -3928.8116 E_bond = 0.3098 E_angle = 1.1179 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7125 +E_coul = 27097.3559 E_long = -31789.3076 Press = 706.4928 +Volume = 10980.1006 +---------------- Step 1125000 ----- CPU = 11868.4777 (sec) ---------------- +TotEng = -3261.6834 KinEng = 655.2455 Temp = 303.6206 +PotEng = -3916.9289 E_bond = 0.2116 E_angle = 0.4098 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.4332 +E_coul = 27178.3408 E_long = -31790.3243 Press = -506.5394 +Volume = 10969.1701 +---------------- Step 1130000 ----- CPU = 11924.5621 (sec) ---------------- +TotEng = -3333.3160 KinEng = 657.4198 Temp = 304.6281 +PotEng = -3990.7359 E_bond = 0.0915 E_angle = 0.7908 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.7088 +E_coul = 27007.8900 E_long = -31790.2170 Press = 818.1774 +Volume = 10804.3491 +---------------- Step 1135000 ----- CPU = 11981.0441 (sec) ---------------- +TotEng = -3293.4935 KinEng = 652.5754 Temp = 302.3833 +PotEng = -3946.0689 E_bond = 0.3279 E_angle = 0.6116 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.9565 +E_coul = 27066.7005 E_long = -31789.6654 Press = 705.7305 +Volume = 10963.1301 +---------------- Step 1140000 ----- CPU = 12036.2023 (sec) ---------------- +TotEng = -3253.5527 KinEng = 652.6359 Temp = 302.4114 +PotEng = -3906.1886 E_bond = 0.1476 E_angle = 1.3427 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7352 +E_coul = 27153.7500 E_long = -31788.1639 Press = -64.6280 +Volume = 11139.0065 +---------------- Step 1145000 ----- CPU = 12091.3929 (sec) ---------------- +TotEng = -3244.2093 KinEng = 658.7013 Temp = 305.2219 +PotEng = -3902.9106 E_bond = 0.1922 E_angle = 0.8045 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.4129 +E_coul = 27174.7837 E_long = -31786.1039 Press = -342.7441 +Volume = 11080.9719 +---------------- Step 1150000 ----- CPU = 12146.0755 (sec) ---------------- +TotEng = -3243.6468 KinEng = 676.0547 Temp = 313.2629 +PotEng = -3919.7016 E_bond = 0.1163 E_angle = 0.5388 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6728 +E_coul = 27145.3044 E_long = -31789.3339 Press = -47.5461 +Volume = 10958.4529 +---------------- Step 1155000 ----- CPU = 12201.5242 (sec) ---------------- +TotEng = -3237.9549 KinEng = 627.2573 Temp = 290.6517 +PotEng = -3865.2121 E_bond = 0.1438 E_angle = 0.3854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7610 +E_coul = 27174.9417 E_long = -31786.4440 Press = 724.7162 +Volume = 11150.0025 +---------------- Step 1160000 ----- CPU = 12257.7905 (sec) ---------------- +TotEng = -3341.9519 KinEng = 619.1761 Temp = 286.9071 +PotEng = -3961.1279 E_bond = 0.0734 E_angle = 0.6701 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7265 +E_coul = 27078.6087 E_long = -31789.2067 Press = 118.0856 +Volume = 10887.5753 +---------------- Step 1165000 ----- CPU = 12313.1586 (sec) ---------------- +TotEng = -3351.6910 KinEng = 644.5478 Temp = 298.6636 +PotEng = -3996.2388 E_bond = 0.1927 E_angle = 0.5259 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4988 +E_coul = 27045.6177 E_long = -31788.0738 Press = -270.8636 +Volume = 10868.0962 +---------------- Step 1170000 ----- CPU = 12368.3249 (sec) ---------------- +TotEng = -3308.3621 KinEng = 647.4077 Temp = 299.9888 +PotEng = -3955.7698 E_bond = 0.2955 E_angle = 0.7559 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.6785 +E_coul = 27044.8008 E_long = -31785.3005 Press = 583.9736 +Volume = 10900.5697 +---------------- Step 1175000 ----- CPU = 12423.0812 (sec) ---------------- +TotEng = -3292.6550 KinEng = 641.9136 Temp = 297.4430 +PotEng = -3934.5686 E_bond = 0.1344 E_angle = 0.4073 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3331 +E_coul = 27143.2428 E_long = -31787.6861 Press = -419.5186 +Volume = 10950.0360 +---------------- Step 1180000 ----- CPU = 12478.3217 (sec) ---------------- +TotEng = -3221.6591 KinEng = 663.2007 Temp = 307.3068 +PotEng = -3884.8598 E_bond = 0.2586 E_angle = 0.8606 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.1240 +E_coul = 27193.8069 E_long = -31788.9100 Press = -406.0614 +Volume = 11184.2677 +---------------- Step 1185000 ----- CPU = 12534.2530 (sec) ---------------- +TotEng = -3296.6864 KinEng = 647.5696 Temp = 300.0638 +PotEng = -3944.2559 E_bond = 0.1774 E_angle = 0.5596 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9442 +E_coul = 27127.8147 E_long = -31785.7518 Press = -640.1528 +Volume = 11031.7913 +---------------- Step 1190000 ----- CPU = 12590.3403 (sec) ---------------- +TotEng = -3337.3375 KinEng = 646.0389 Temp = 299.3545 +PotEng = -3983.3765 E_bond = 0.1028 E_angle = 0.8640 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.0781 +E_coul = 27039.4507 E_long = -31789.8721 Press = 264.1346 +Volume = 10912.9197 +---------------- Step 1195000 ----- CPU = 12645.2585 (sec) ---------------- +TotEng = -3326.2564 KinEng = 678.0113 Temp = 314.1695 +PotEng = -4004.2677 E_bond = 0.2149 E_angle = 0.3335 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1338 +E_coul = 27027.3984 E_long = -31790.3484 Press = -88.3262 +Volume = 10973.8283 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 +---------------- Step 1200000 ----- CPU = 12700.0811 (sec) ---------------- +TotEng = -3256.6252 KinEng = 660.6439 Temp = 306.1220 +PotEng = -3917.2691 E_bond = 0.0970 E_angle = 1.1689 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.7540 +E_coul = 27150.5435 E_long = -31788.8324 Press = -462.5482 +Volume = 11059.5417 +---------------- Step 1205000 ----- CPU = 12751.4648 (sec) ---------------- +TotEng = -3396.3556 KinEng = 638.6959 Temp = 295.9520 +PotEng = -4035.0515 E_bond = 0.6105 E_angle = 0.5084 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.4634 +E_coul = 26951.8479 E_long = -31789.4817 Press = 297.5952 +Volume = 11073.2029 +---------------- Step 1210000 ----- CPU = 12801.1883 (sec) ---------------- +TotEng = -3370.5999 KinEng = 652.8833 Temp = 302.5260 +PotEng = -4023.4832 E_bond = 0.1685 E_angle = 0.4505 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.9455 +E_coul = 26970.8571 E_long = -31786.9048 Press = 140.0345 +Volume = 11134.6889 +---------------- Step 1215000 ----- CPU = 12850.9894 (sec) ---------------- +TotEng = -3309.3005 KinEng = 665.7930 Temp = 308.5080 +PotEng = -3975.0935 E_bond = 0.4426 E_angle = 0.3806 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.9694 +E_coul = 27016.8108 E_long = -31789.6970 Press = 709.4857 +Volume = 11052.8413 +---------------- Step 1220000 ----- CPU = 12901.2485 (sec) ---------------- +TotEng = -3331.2928 KinEng = 653.8265 Temp = 302.9630 +PotEng = -3985.1193 E_bond = 0.4527 E_angle = 0.9881 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8182 +E_coul = 27045.9015 E_long = -31791.2797 Press = 360.3237 +Volume = 10750.8134 +---------------- Step 1225000 ----- CPU = 12955.4980 (sec) ---------------- +TotEng = -3328.3044 KinEng = 620.5341 Temp = 287.5364 +PotEng = -3948.8385 E_bond = 0.1911 E_angle = 0.9412 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1004 +E_coul = 27137.9770 E_long = -31785.0482 Press = -1075.7843 +Volume = 11027.3717 +---------------- Step 1230000 ----- CPU = 13010.5241 (sec) ---------------- +TotEng = -3259.9840 KinEng = 687.7731 Temp = 318.6928 +PotEng = -3947.7571 E_bond = 0.0435 E_angle = 1.1206 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8022 +E_coul = 27098.3715 E_long = -31792.0949 Press = 50.8605 +Volume = 10901.4498 +---------------- Step 1235000 ----- CPU = 13065.3143 (sec) ---------------- +TotEng = -3309.7491 KinEng = 663.1644 Temp = 307.2900 +PotEng = -3972.9135 E_bond = 0.3593 E_angle = 1.8749 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.8260 +E_coul = 27018.1973 E_long = -31790.1710 Press = 1161.0087 +Volume = 10922.7462 +---------------- Step 1240000 ----- CPU = 13120.3384 (sec) ---------------- +TotEng = -3378.3575 KinEng = 632.5971 Temp = 293.1260 +PotEng = -4010.9546 E_bond = 0.0363 E_angle = 1.9845 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4477 +E_coul = 27051.5652 E_long = -31790.9884 Press = -964.4172 +Volume = 11007.4046 +---------------- Step 1245000 ----- CPU = 13175.5763 (sec) ---------------- +TotEng = -3267.7668 KinEng = 640.9079 Temp = 296.9770 +PotEng = -3908.6746 E_bond = 0.0966 E_angle = 0.9336 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2038 +E_coul = 27161.2787 E_long = -31786.1874 Press = -78.6407 +Volume = 10989.8403 +---------------- Step 1250000 ----- CPU = 13231.5179 (sec) ---------------- +TotEng = -3373.5438 KinEng = 623.8125 Temp = 289.0555 +PotEng = -3997.3563 E_bond = 0.3062 E_angle = 0.3654 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.1671 +E_coul = 26961.2685 E_long = -31787.4635 Press = 1734.4942 +Volume = 10676.9971 +---------------- Step 1255000 ----- CPU = 13286.5427 (sec) ---------------- +TotEng = -3269.0284 KinEng = 643.1816 Temp = 298.0305 +PotEng = -3912.2100 E_bond = 0.4308 E_angle = 0.8184 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.7402 +E_coul = 27146.6796 E_long = -31789.8790 Press = -229.9052 +Volume = 11130.0273 +---------------- Step 1260000 ----- CPU = 13340.1265 (sec) ---------------- +TotEng = -3217.4283 KinEng = 648.1402 Temp = 300.3282 +PotEng = -3865.5685 E_bond = 0.0796 E_angle = 1.2912 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.0199 +E_coul = 27217.0086 E_long = -31784.9678 Press = -739.9252 +Volume = 11313.3959 +---------------- Step 1265000 ----- CPU = 13395.6496 (sec) ---------------- +TotEng = -3307.6798 KinEng = 651.3500 Temp = 301.8155 +PotEng = -3959.0298 E_bond = 0.2674 E_angle = 0.5920 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9765 +E_coul = 27075.8252 E_long = -31788.6910 Press = -76.7328 +Volume = 11079.6879 +---------------- Step 1270000 ----- CPU = 13450.1991 (sec) ---------------- +TotEng = -3320.7980 KinEng = 625.0853 Temp = 289.6453 +PotEng = -3945.8833 E_bond = 0.3330 E_angle = 1.1980 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0819 +E_coul = 27098.6792 E_long = -31790.1754 Press = -478.8753 +Volume = 11342.2084 +---------------- Step 1275000 ----- CPU = 13504.8358 (sec) ---------------- +TotEng = -3350.0462 KinEng = 648.2259 Temp = 300.3679 +PotEng = -3998.2722 E_bond = 0.8755 E_angle = 0.4862 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9045 +E_coul = 27020.1864 E_long = -31786.7246 Press = 3.6921 +Volume = 10971.6417 +---------------- Step 1280000 ----- CPU = 13558.5232 (sec) ---------------- +TotEng = -3296.2481 KinEng = 688.2845 Temp = 318.9298 +PotEng = -3984.5325 E_bond = 0.2626 E_angle = 1.7364 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8728 +E_coul = 27073.7874 E_long = -31791.1917 Press = -92.5969 +Volume = 11000.8071 +---------------- Step 1285000 ----- CPU = 13612.6158 (sec) ---------------- +TotEng = -3238.4658 KinEng = 658.7887 Temp = 305.2624 +PotEng = -3897.2546 E_bond = 0.7083 E_angle = 1.8761 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6622 +E_coul = 27142.4810 E_long = -31787.9822 Press = 327.0789 +Volume = 11096.7753 +---------------- Step 1290000 ----- CPU = 13666.4811 (sec) ---------------- +TotEng = -3265.1976 KinEng = 676.8353 Temp = 313.6246 +PotEng = -3942.0328 E_bond = 1.0306 E_angle = 0.7597 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6843 +E_coul = 27120.9468 E_long = -31789.4542 Press = -599.0186 +Volume = 11161.8387 +---------------- Step 1295000 ----- CPU = 13722.1053 (sec) ---------------- +TotEng = -3269.2855 KinEng = 641.5182 Temp = 297.2597 +PotEng = -3910.8037 E_bond = 0.0656 E_angle = 2.1198 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.1584 +E_coul = 27185.9686 E_long = -31787.1160 Press = -959.3825 +Volume = 11211.9888 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 +---------------- Step 1300000 ----- CPU = 13776.8430 (sec) ---------------- +TotEng = -3321.6480 KinEng = 646.8657 Temp = 299.7376 +PotEng = -3968.5137 E_bond = 0.8177 E_angle = 0.8770 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3898 +E_coul = 27069.5036 E_long = -31790.1017 Press = -32.5583 +Volume = 10948.9802 +---------------- Step 1305000 ----- CPU = 13827.6685 (sec) ---------------- +TotEng = -3319.8377 KinEng = 623.0280 Temp = 288.6920 +PotEng = -3942.8658 E_bond = 0.1130 E_angle = 1.6784 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9540 +E_coul = 27105.2517 E_long = -31789.8629 Press = -91.4352 +Volume = 11036.9573 +---------------- Step 1310000 ----- CPU = 13878.0736 (sec) ---------------- +TotEng = -3281.3536 KinEng = 642.9095 Temp = 297.9044 +PotEng = -3924.2631 E_bond = 0.4002 E_angle = 1.5112 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.5152 +E_coul = 27160.5249 E_long = -31792.2146 Press = -512.8431 +Volume = 10898.9240 +---------------- Step 1315000 ----- CPU = 13928.4908 (sec) ---------------- +TotEng = -3350.3880 KinEng = 617.6906 Temp = 286.2188 +PotEng = -3968.0786 E_bond = 0.5968 E_angle = 1.1403 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0144 +E_coul = 27034.2095 E_long = -31783.0396 Press = 353.7070 +Volume = 11136.4052 +---------------- Step 1320000 ----- CPU = 13979.0717 (sec) ---------------- +TotEng = -3313.1777 KinEng = 606.5544 Temp = 281.0586 +PotEng = -3919.7321 E_bond = 0.4877 E_angle = 0.6819 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.7117 +E_coul = 27169.9763 E_long = -31784.5898 Press = -700.0487 +Volume = 10889.7877 +---------------- Step 1325000 ----- CPU = 14035.3006 (sec) ---------------- +TotEng = -3305.3461 KinEng = 647.0726 Temp = 299.8335 +PotEng = -3952.4187 E_bond = 0.9115 E_angle = 1.9705 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0824 +E_coul = 27062.9280 E_long = -31786.3111 Press = 574.4174 +Volume = 10764.4057 +---------------- Step 1330000 ----- CPU = 14090.4048 (sec) ---------------- +TotEng = -3327.6654 KinEng = 618.5120 Temp = 286.5994 +PotEng = -3946.1774 E_bond = 0.9704 E_angle = 1.3114 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2318 +E_coul = 27147.9869 E_long = -31786.6779 Press = -814.2627 +Volume = 10986.7334 +---------------- Step 1335000 ----- CPU = 14146.2610 (sec) ---------------- +TotEng = -3314.6029 KinEng = 658.4166 Temp = 305.0900 +PotEng = -3973.0195 E_bond = 0.7976 E_angle = 1.7159 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.4581 +E_coul = 27117.7722 E_long = -31790.7633 Press = -822.9183 +Volume = 10877.3485 +---------------- Step 1340000 ----- CPU = 14200.6436 (sec) ---------------- +TotEng = -3299.3356 KinEng = 657.7791 Temp = 304.7945 +PotEng = -3957.1147 E_bond = 1.1083 E_angle = 0.9294 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5528 +E_coul = 27109.8847 E_long = -31790.5899 Press = -261.0319 +Volume = 10989.2763 +---------------- Step 1345000 ----- CPU = 14255.0548 (sec) ---------------- +TotEng = -3302.6584 KinEng = 632.3764 Temp = 293.0237 +PotEng = -3935.0348 E_bond = 0.4296 E_angle = 2.6252 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6121 +E_coul = 27120.8340 E_long = -31790.5357 Press = -143.5464 +Volume = 10881.6753 +---------------- Step 1350000 ----- CPU = 14311.8973 (sec) ---------------- +TotEng = -3330.7799 KinEng = 631.0968 Temp = 292.4308 +PotEng = -3961.8767 E_bond = 0.5033 E_angle = 2.3614 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2036 +E_coul = 27107.5296 E_long = -31790.4745 Press = -797.7266 +Volume = 11175.3592 +---------------- Step 1355000 ----- CPU = 14366.9623 (sec) ---------------- +TotEng = -3305.2266 KinEng = 666.1170 Temp = 308.6581 +PotEng = -3971.3436 E_bond = 0.3713 E_angle = 1.5838 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3037 +E_coul = 27073.7658 E_long = -31787.3682 Press = -513.0996 +Volume = 11172.3515 +---------------- Step 1360000 ----- CPU = 14422.5546 (sec) ---------------- +TotEng = -3351.9109 KinEng = 626.1190 Temp = 290.1242 +PotEng = -3978.0299 E_bond = 0.4412 E_angle = 2.7623 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.8199 +E_coul = 27006.7123 E_long = -31789.7655 Press = 869.3099 +Volume = 10961.2347 +---------------- Step 1365000 ----- CPU = 14478.4114 (sec) ---------------- +TotEng = -3307.4043 KinEng = 638.2493 Temp = 295.7451 +PotEng = -3945.6537 E_bond = 0.4697 E_angle = 2.0788 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0866 +E_coul = 27109.3652 E_long = -31790.6540 Press = 80.6579 +Volume = 10893.2776 +---------------- Step 1370000 ----- CPU = 14533.2177 (sec) ---------------- +TotEng = -3294.7371 KinEng = 642.8158 Temp = 297.8610 +PotEng = -3937.5528 E_bond = 0.9157 E_angle = 2.7963 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.3182 +E_coul = 27166.1930 E_long = -31789.7760 Press = -1174.0647 +Volume = 11118.2477 +---------------- Step 1375000 ----- CPU = 14589.0514 (sec) ---------------- +TotEng = -3296.2484 KinEng = 633.8685 Temp = 293.7151 +PotEng = -3930.1168 E_bond = 0.4858 E_angle = 2.7156 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4561 +E_coul = 27107.6459 E_long = -31793.4203 Press = 228.1371 +Volume = 11018.0266 +---------------- Step 1380000 ----- CPU = 14642.8374 (sec) ---------------- +TotEng = -3298.0451 KinEng = 670.0135 Temp = 310.4636 +PotEng = -3968.0586 E_bond = 1.1503 E_angle = 2.7881 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0256 +E_coul = 27043.4166 E_long = -31788.4392 Press = 300.7269 +Volume = 11090.4714 +---------------- Step 1385000 ----- CPU = 14697.4423 (sec) ---------------- +TotEng = -3239.1597 KinEng = 663.6200 Temp = 307.5011 +PotEng = -3902.7797 E_bond = 0.2580 E_angle = 3.4327 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4510 +E_coul = 27170.1079 E_long = -31789.0293 Press = -87.9011 +Volume = 10910.7064 +---------------- Step 1390000 ----- CPU = 14751.9482 (sec) ---------------- +TotEng = -3299.2791 KinEng = 658.1826 Temp = 304.9815 +PotEng = -3957.4617 E_bond = 0.1277 E_angle = 3.8910 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3072 +E_coul = 27064.2504 E_long = -31788.0379 Press = 244.9563 +Volume = 10960.0833 +---------------- Step 1395000 ----- CPU = 14806.9261 (sec) ---------------- +TotEng = -3222.8583 KinEng = 656.0376 Temp = 303.9876 +PotEng = -3878.8959 E_bond = 0.1238 E_angle = 3.7461 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7134 +E_coul = 27172.4780 E_long = -31789.9572 Press = 846.0042 +Volume = 10727.7675 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 +---------------- Step 1400000 ----- CPU = 14861.4645 (sec) ---------------- +TotEng = -3269.6812 KinEng = 647.3587 Temp = 299.9661 +PotEng = -3917.0399 E_bond = 1.9087 E_angle = 2.8773 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5719 +E_coul = 27140.2906 E_long = -31786.6885 Press = -550.2613 +Volume = 11001.7790 +---------------- Step 1405000 ----- CPU = 14912.4437 (sec) ---------------- +TotEng = -3346.8807 KinEng = 653.2341 Temp = 302.6885 +PotEng = -4000.1148 E_bond = 0.7037 E_angle = 3.2854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.5089 +E_coul = 27006.4108 E_long = -31791.0236 Press = 623.4440 +Volume = 10892.3807 +---------------- Step 1410000 ----- CPU = 14963.3539 (sec) ---------------- +TotEng = -3260.1744 KinEng = 669.4664 Temp = 310.2101 +PotEng = -3929.6408 E_bond = 0.0948 E_angle = 3.9410 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1388 +E_coul = 27079.7746 E_long = -31788.5899 Press = 646.2887 +Volume = 11104.6756 +---------------- Step 1415000 ----- CPU = 15013.2238 (sec) ---------------- +TotEng = -3270.8132 KinEng = 666.7085 Temp = 308.9321 +PotEng = -3937.5217 E_bond = 1.6469 E_angle = 1.6193 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.8946 +E_coul = 27135.8132 E_long = -31789.4956 Press = -797.7315 +Volume = 11013.9841 +---------------- Step 1420000 ----- CPU = 15063.1565 (sec) ---------------- +TotEng = -3302.7831 KinEng = 676.4333 Temp = 313.4383 +PotEng = -3979.2164 E_bond = 1.9743 E_angle = 2.3670 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.1703 +E_coul = 27090.3546 E_long = -31791.0827 Press = -687.0794 +Volume = 10957.9493 +---------------- Step 1425000 ----- CPU = 15118.8723 (sec) ---------------- +TotEng = -3281.8301 KinEng = 619.7601 Temp = 287.1777 +PotEng = -3901.5902 E_bond = 0.3814 E_angle = 2.0553 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.5081 +E_coul = 27204.7143 E_long = -31789.2494 Press = -631.3984 +Volume = 10888.7728 +---------------- Step 1430000 ----- CPU = 15172.6647 (sec) ---------------- +TotEng = -3320.3182 KinEng = 650.8550 Temp = 301.5861 +PotEng = -3971.1732 E_bond = 0.8009 E_angle = 0.7620 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8159 +E_coul = 27056.5002 E_long = -31789.0523 Press = -93.0277 +Volume = 11219.9092 +---------------- Step 1435000 ----- CPU = 15225.1538 (sec) ---------------- +TotEng = -3239.8807 KinEng = 633.5551 Temp = 293.5699 +PotEng = -3873.4358 E_bond = 1.4649 E_angle = 1.7433 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4270 +E_coul = 27146.8061 E_long = -31788.8770 Press = 793.3144 +Volume = 11242.5890 +---------------- Step 1440000 ----- CPU = 15279.1013 (sec) ---------------- +TotEng = -3276.7984 KinEng = 638.3550 Temp = 295.7940 +PotEng = -3915.1534 E_bond = 0.5992 E_angle = 3.1616 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0711 +E_coul = 27127.9896 E_long = -31790.9750 Press = 126.7113 +Volume = 11161.8241 +---------------- Step 1445000 ----- CPU = 15333.4795 (sec) ---------------- +TotEng = -3363.1190 KinEng = 630.8634 Temp = 292.3226 +PotEng = -3993.9824 E_bond = 1.4133 E_angle = 2.0890 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8875 +E_coul = 27049.1570 E_long = -31792.5293 Press = -681.4970 +Volume = 11146.2994 +---------------- Step 1450000 ----- CPU = 15388.0554 (sec) ---------------- +TotEng = -3343.7654 KinEng = 634.4131 Temp = 293.9675 +PotEng = -3978.1785 E_bond = 0.7532 E_angle = 2.5620 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3602 +E_coul = 27054.4603 E_long = -31791.3142 Press = 36.9465 +Volume = 10974.1857 +---------------- Step 1455000 ----- CPU = 15442.7232 (sec) ---------------- +TotEng = -3350.5305 KinEng = 628.9213 Temp = 291.4228 +PotEng = -3979.4519 E_bond = 0.3162 E_angle = 1.6727 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2243 +E_coul = 27065.5812 E_long = -31788.2463 Press = -63.2590 +Volume = 10969.0691 +---------------- Step 1460000 ----- CPU = 15497.1214 (sec) ---------------- +TotEng = -3266.8435 KinEng = 672.2209 Temp = 311.4864 +PotEng = -3939.0644 E_bond = 0.8068 E_angle = 3.0546 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8066 +E_coul = 27122.9118 E_long = -31787.6441 Press = -381.2844 +Volume = 11011.7387 +---------------- Step 1465000 ----- CPU = 15552.5186 (sec) ---------------- +TotEng = -3280.0231 KinEng = 653.2214 Temp = 302.6826 +PotEng = -3933.2444 E_bond = 0.3462 E_angle = 0.4914 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1351 +E_coul = 27133.1941 E_long = -31787.4112 Press = -736.6832 +Volume = 11127.9101 +---------------- Step 1470000 ----- CPU = 15606.5313 (sec) ---------------- +TotEng = -3312.4636 KinEng = 651.0978 Temp = 301.6986 +PotEng = -3963.5613 E_bond = 1.1106 E_angle = 3.3133 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.2730 +E_coul = 27022.2917 E_long = -31787.5500 Press = 927.6845 +Volume = 10964.0544 +---------------- Step 1475000 ----- CPU = 15661.4325 (sec) ---------------- +TotEng = -3263.5507 KinEng = 647.8129 Temp = 300.1765 +PotEng = -3911.3636 E_bond = 1.4912 E_angle = 2.6568 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.1199 +E_coul = 27204.1926 E_long = -31792.8242 Press = -1492.5307 +Volume = 11171.4898 +---------------- Step 1480000 ----- CPU = 15717.1419 (sec) ---------------- +TotEng = -3260.1209 KinEng = 678.0353 Temp = 314.1807 +PotEng = -3938.1562 E_bond = 1.2107 E_angle = 1.9329 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9800 +E_coul = 27100.8151 E_long = -31789.0949 Press = 958.9255 +Volume = 10647.1271 +---------------- Step 1485000 ----- CPU = 15771.8053 (sec) ---------------- +TotEng = -3349.6194 KinEng = 619.2828 Temp = 286.9566 +PotEng = -3968.9023 E_bond = 1.3829 E_angle = 1.8557 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.5568 +E_coul = 27027.8561 E_long = -31788.5538 Press = 527.6567 +Volume = 11048.2329 +---------------- Step 1490000 ----- CPU = 15826.3539 (sec) ---------------- +TotEng = -3333.7489 KinEng = 632.4927 Temp = 293.0776 +PotEng = -3966.2416 E_bond = 1.0831 E_angle = 0.4771 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.6380 +E_coul = 27033.6445 E_long = -31791.0842 Press = 1019.3466 +Volume = 10982.4433 +---------------- Step 1495000 ----- CPU = 15880.6528 (sec) ---------------- +TotEng = -3292.8415 KinEng = 642.8206 Temp = 297.8632 +PotEng = -3935.6621 E_bond = 2.3123 E_angle = 1.2462 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.0809 +E_coul = 27065.7845 E_long = -31787.0861 Press = 216.2180 +Volume = 11174.0313 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 +---------------- Step 1500000 ----- CPU = 15935.4116 (sec) ---------------- +TotEng = -3253.8512 KinEng = 642.0039 Temp = 297.4848 +PotEng = -3895.8551 E_bond = 0.7898 E_angle = 1.8483 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8795 +E_coul = 27161.0195 E_long = -31790.3921 Press = 100.4350 +Volume = 11183.3393 +---------------- Step 1505000 ----- CPU = 15987.4114 (sec) ---------------- +TotEng = -3372.2456 KinEng = 622.6435 Temp = 288.5138 +PotEng = -3994.8890 E_bond = 0.2947 E_angle = 0.3971 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1355 +E_coul = 27074.6368 E_long = -31786.3532 Press = -690.9442 +Volume = 10801.7604 +---------------- Step 1510000 ----- CPU = 16039.3985 (sec) ---------------- +TotEng = -3289.5771 KinEng = 649.6323 Temp = 301.0196 +PotEng = -3939.2094 E_bond = 0.8445 E_angle = 1.9723 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5314 +E_coul = 27068.4306 E_long = -31785.9882 Press = 742.7641 +Volume = 11048.4412 +---------------- Step 1515000 ----- CPU = 16091.0217 (sec) ---------------- +TotEng = -3391.7089 KinEng = 596.1450 Temp = 276.2352 +PotEng = -3987.8539 E_bond = 0.9053 E_angle = 2.6316 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5806 +E_coul = 27057.9264 E_long = -31789.8979 Press = -210.8323 +Volume = 10921.1315 +---------------- Step 1520000 ----- CPU = 16142.7605 (sec) ---------------- +TotEng = -3295.8478 KinEng = 644.7565 Temp = 298.7603 +PotEng = -3940.6043 E_bond = 0.6540 E_angle = 1.7050 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0133 +E_coul = 27126.4924 E_long = -31790.4690 Press = -702.4609 +Volume = 11194.0331 +---------------- Step 1525000 ----- CPU = 16197.1077 (sec) ---------------- +TotEng = -3287.6453 KinEng = 663.7507 Temp = 307.5616 +PotEng = -3951.3960 E_bond = 2.0209 E_angle = 1.0455 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.0651 +E_coul = 27073.7163 E_long = -31790.2439 Press = 582.4588 +Volume = 10913.6111 +---------------- Step 1530000 ----- CPU = 16251.8640 (sec) ---------------- +TotEng = -3306.8587 KinEng = 691.3843 Temp = 320.3661 +PotEng = -3998.2429 E_bond = 1.2656 E_angle = 1.8074 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4976 +E_coul = 27021.4672 E_long = -31788.2807 Press = 328.6464 +Volume = 10898.2857 +---------------- Step 1535000 ----- CPU = 16306.1663 (sec) ---------------- +TotEng = -3315.6627 KinEng = 652.4577 Temp = 302.3288 +PotEng = -3968.1204 E_bond = 1.4846 E_angle = 1.9827 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9305 +E_coul = 27084.5440 E_long = -31788.0622 Press = 72.9274 +Volume = 10911.6507 +---------------- Step 1540000 ----- CPU = 16359.8783 (sec) ---------------- +TotEng = -3392.0238 KinEng = 627.5269 Temp = 290.7766 +PotEng = -4019.5508 E_bond = 1.1971 E_angle = 2.0675 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4174 +E_coul = 27007.9088 E_long = -31790.1416 Press = -280.6430 +Volume = 11057.3044 +---------------- Step 1545000 ----- CPU = 16414.8887 (sec) ---------------- +TotEng = -3324.4160 KinEng = 632.3369 Temp = 293.0054 +PotEng = -3956.7529 E_bond = 0.4654 E_angle = 2.7653 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.9396 +E_coul = 27100.8028 E_long = -31790.7261 Press = -398.7744 +Volume = 10967.8646 +---------------- Step 1550000 ----- CPU = 16470.4878 (sec) ---------------- +TotEng = -3303.9838 KinEng = 652.7684 Temp = 302.4728 +PotEng = -3956.7522 E_bond = 0.7640 E_angle = 3.5934 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1919 +E_coul = 27095.7623 E_long = -31791.0637 Press = -210.2118 +Volume = 10902.6009 +---------------- Step 1555000 ----- CPU = 16524.8609 (sec) ---------------- +TotEng = -3352.8875 KinEng = 607.7330 Temp = 281.6047 +PotEng = -3960.6205 E_bond = 0.7187 E_angle = 1.0299 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3344 +E_coul = 27108.1226 E_long = -31786.8261 Press = -405.9740 +Volume = 10962.7913 +---------------- Step 1560000 ----- CPU = 16578.6556 (sec) ---------------- +TotEng = -3296.2056 KinEng = 650.1550 Temp = 301.2618 +PotEng = -3946.3606 E_bond = 1.1749 E_angle = 0.7320 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5040 +E_coul = 27129.5792 E_long = -31788.3508 Press = -967.5566 +Volume = 11306.8648 +---------------- Step 1565000 ----- CPU = 16632.7021 (sec) ---------------- +TotEng = -3303.2815 KinEng = 636.6341 Temp = 294.9966 +PotEng = -3939.9157 E_bond = 0.3645 E_angle = 1.1484 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.2246 +E_coul = 27134.8280 E_long = -31790.4812 Press = -607.3587 +Volume = 11224.5961 +---------------- Step 1570000 ----- CPU = 16687.7596 (sec) ---------------- +TotEng = -3335.8073 KinEng = 630.1817 Temp = 292.0068 +PotEng = -3965.9890 E_bond = 0.9466 E_angle = 2.6699 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0401 +E_coul = 27093.6645 E_long = -31789.3101 Press = -230.4578 +Volume = 10777.2797 +---------------- Step 1575000 ----- CPU = 16743.3508 (sec) ---------------- +TotEng = -3249.1458 KinEng = 634.5604 Temp = 294.0357 +PotEng = -3883.7062 E_bond = 2.3473 E_angle = 1.2997 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.4905 +E_coul = 27209.5952 E_long = -31791.4388 Press = -275.1468 +Volume = 10729.8234 +---------------- Step 1580000 ----- CPU = 16798.2486 (sec) ---------------- +TotEng = -3301.1768 KinEng = 667.1705 Temp = 309.1462 +PotEng = -3968.3473 E_bond = 0.7364 E_angle = 1.6666 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1033 +E_coul = 27100.8210 E_long = -31789.6745 Press = -760.9792 +Volume = 10940.2534 +---------------- Step 1585000 ----- CPU = 16852.6778 (sec) ---------------- +TotEng = -3318.1284 KinEng = 657.8794 Temp = 304.8410 +PotEng = -3976.0077 E_bond = 1.8089 E_angle = 1.5036 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.4638 +E_coul = 27032.8795 E_long = -31789.6635 Press = 158.5110 +Volume = 11102.1394 +---------------- Step 1590000 ----- CPU = 16907.8044 (sec) ---------------- +TotEng = -3323.0564 KinEng = 610.8538 Temp = 283.0508 +PotEng = -3933.9103 E_bond = 1.0360 E_angle = 3.6069 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1021 +E_coul = 27118.6653 E_long = -31787.3205 Press = 44.7839 +Volume = 10852.4126 +---------------- Step 1595000 ----- CPU = 16963.2378 (sec) ---------------- +TotEng = -3320.9120 KinEng = 670.5533 Temp = 310.7137 +PotEng = -3991.4653 E_bond = 0.4064 E_angle = 1.7033 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2682 +E_coul = 27022.3304 E_long = -31791.1736 Press = 353.2450 +Volume = 11077.3378 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 +---------------- Step 1600000 ----- CPU = 17018.0965 (sec) ---------------- +TotEng = -3303.0326 KinEng = 624.3769 Temp = 289.3170 +PotEng = -3927.4095 E_bond = 0.2883 E_angle = 0.9315 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.6005 +E_coul = 27186.4156 E_long = -31789.6454 Press = -1040.2919 +Volume = 10950.0010 +---------------- Step 1605000 ----- CPU = 17069.9887 (sec) ---------------- +TotEng = -3265.5144 KinEng = 644.5009 Temp = 298.6419 +PotEng = -3910.0153 E_bond = 1.2008 E_angle = 1.5265 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8617 +E_coul = 27128.0530 E_long = -31791.6573 Press = 105.1460 +Volume = 11082.9724 +---------------- Step 1610000 ----- CPU = 17121.5276 (sec) ---------------- +TotEng = -3293.4260 KinEng = 641.1701 Temp = 297.0984 +PotEng = -3934.5961 E_bond = 1.0614 E_angle = 2.1567 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.9696 +E_coul = 27146.8926 E_long = -31790.6764 Press = -863.1100 +Volume = 11036.5895 +---------------- Step 1615000 ----- CPU = 17172.5919 (sec) ---------------- +TotEng = -3276.8602 KinEng = 642.8089 Temp = 297.8578 +PotEng = -3919.6691 E_bond = 0.5514 E_angle = 1.2419 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.8993 +E_coul = 27185.0123 E_long = -31789.3740 Press = -915.2552 +Volume = 10951.3068 +---------------- Step 1620000 ----- CPU = 17223.7894 (sec) ---------------- +TotEng = -3303.8230 KinEng = 668.3637 Temp = 309.6991 +PotEng = -3972.1868 E_bond = 1.0241 E_angle = 2.8265 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5279 +E_coul = 27054.1464 E_long = -31785.7116 Press = 70.4596 +Volume = 10949.7138 +---------------- Step 1625000 ----- CPU = 17279.0885 (sec) ---------------- +TotEng = -3385.5344 KinEng = 628.7590 Temp = 291.3475 +PotEng = -4014.2933 E_bond = 0.6037 E_angle = 2.3890 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.1461 +E_coul = 27007.2835 E_long = -31789.7157 Press = 17.3643 +Volume = 10852.1989 +---------------- Step 1630000 ----- CPU = 17334.7811 (sec) ---------------- +TotEng = -3315.0981 KinEng = 648.3522 Temp = 300.4264 +PotEng = -3963.4503 E_bond = 0.1057 E_angle = 2.9770 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 662.4923 +E_coul = 27161.1549 E_long = -31790.1802 Press = -1215.6415 +Volume = 10713.9151 +---------------- Step 1635000 ----- CPU = 17390.9954 (sec) ---------------- +TotEng = -3324.8871 KinEng = 624.2545 Temp = 289.2603 +PotEng = -3949.1416 E_bond = 0.1624 E_angle = 1.8214 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.2117 +E_coul = 27110.5025 E_long = -31788.8397 Press = -268.6045 +Volume = 10941.9701 +---------------- Step 1640000 ----- CPU = 17446.0050 (sec) ---------------- +TotEng = -3256.6091 KinEng = 659.9757 Temp = 305.8124 +PotEng = -3916.5849 E_bond = 0.5332 E_angle = 3.0408 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9036 +E_coul = 27121.2349 E_long = -31790.2973 Press = 721.5419 +Volume = 10848.7590 +---------------- Step 1645000 ----- CPU = 17500.7265 (sec) ---------------- +TotEng = -3313.6401 KinEng = 639.1534 Temp = 296.1640 +PotEng = -3952.7935 E_bond = 0.2392 E_angle = 0.9102 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 663.3339 +E_coul = 27171.2158 E_long = -31788.4927 Press = -1268.4725 +Volume = 10844.7002 +---------------- Step 1650000 ----- CPU = 17555.8727 (sec) ---------------- +TotEng = -3312.3745 KinEng = 654.7741 Temp = 303.4021 +PotEng = -3967.1486 E_bond = 0.6436 E_angle = 3.3416 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.6340 +E_coul = 27032.6599 E_long = -31789.4277 Press = 875.7902 +Volume = 11032.3536 +---------------- Step 1655000 ----- CPU = 17610.6134 (sec) ---------------- +TotEng = -3330.8471 KinEng = 629.5925 Temp = 291.7337 +PotEng = -3960.4395 E_bond = 0.6680 E_angle = 2.9641 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.9580 +E_coul = 27141.1893 E_long = -31789.2189 Press = -1508.2826 +Volume = 11298.0290 +---------------- Step 1660000 ----- CPU = 17667.2677 (sec) ---------------- +TotEng = -3295.5993 KinEng = 630.3232 Temp = 292.0723 +PotEng = -3925.9225 E_bond = 0.8775 E_angle = 2.1398 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.0031 +E_coul = 27185.0757 E_long = -31788.0186 Press = -1000.1809 +Volume = 10842.0865 +---------------- Step 1665000 ----- CPU = 17723.6915 (sec) ---------------- +TotEng = -3233.4566 KinEng = 655.1262 Temp = 303.5653 +PotEng = -3888.5828 E_bond = 0.1933 E_angle = 0.4630 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.2934 +E_coul = 27174.8475 E_long = -31787.3800 Press = -400.1345 +Volume = 11263.8701 +---------------- Step 1670000 ----- CPU = 17778.8812 (sec) ---------------- +TotEng = -3319.4982 KinEng = 653.6310 Temp = 302.8724 +PotEng = -3973.1292 E_bond = 1.1906 E_angle = 2.1694 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.8856 +E_coul = 27008.0955 E_long = -31787.4703 Press = 914.3637 +Volume = 11006.6393 +---------------- Step 1675000 ----- CPU = 17834.0854 (sec) ---------------- +TotEng = -3356.3150 KinEng = 636.3901 Temp = 294.8835 +PotEng = -3992.7050 E_bond = 0.2840 E_angle = 1.4087 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3173 +E_coul = 27071.8004 E_long = -31792.5155 Press = -487.4267 +Volume = 10868.1428 +---------------- Step 1680000 ----- CPU = 17889.3791 (sec) ---------------- +TotEng = -3298.3425 KinEng = 627.4718 Temp = 290.7511 +PotEng = -3925.8143 E_bond = 0.2323 E_angle = 0.8393 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9037 +E_coul = 27110.4432 E_long = -31790.2328 Press = 402.1736 +Volume = 11031.5757 +---------------- Step 1685000 ----- CPU = 17945.1157 (sec) ---------------- +TotEng = -3275.5733 KinEng = 620.5016 Temp = 287.5213 +PotEng = -3896.0749 E_bond = 1.2279 E_angle = 1.3722 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8388 +E_coul = 27160.2982 E_long = -31789.8119 Press = 94.1338 +Volume = 10992.9329 +---------------- Step 1690000 ----- CPU = 17999.6595 (sec) ---------------- +TotEng = -3281.8567 KinEng = 623.0013 Temp = 288.6796 +PotEng = -3904.8580 E_bond = 0.7234 E_angle = 0.7733 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.9739 +E_coul = 27106.6660 E_long = -31788.9947 Press = 600.3756 +Volume = 11186.4778 +---------------- Step 1695000 ----- CPU = 18054.7813 (sec) ---------------- +TotEng = -3321.5748 KinEng = 620.3757 Temp = 287.4629 +PotEng = -3941.9505 E_bond = 0.6533 E_angle = 0.4666 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2169 +E_coul = 27140.1791 E_long = -31787.4664 Press = -955.2626 +Volume = 11100.9973 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 +---------------- Step 1700000 ----- CPU = 18109.8650 (sec) ---------------- +TotEng = -3312.7003 KinEng = 646.9779 Temp = 299.7896 +PotEng = -3959.6782 E_bond = 0.6906 E_angle = 1.3606 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.0208 +E_coul = 27135.7167 E_long = -31786.4669 Press = -1129.7569 +Volume = 10958.1156 +---------------- Step 1705000 ----- CPU = 18161.5081 (sec) ---------------- +TotEng = -3323.8285 KinEng = 657.2653 Temp = 304.5565 +PotEng = -3981.0938 E_bond = 2.0704 E_angle = 1.1671 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 829.2906 +E_coul = 26977.1288 E_long = -31790.7508 Press = 1446.2015 +Volume = 10882.6129 +---------------- Step 1710000 ----- CPU = 18213.0575 (sec) ---------------- +TotEng = -3274.4148 KinEng = 676.8169 Temp = 313.6161 +PotEng = -3951.2318 E_bond = 1.1252 E_angle = 2.4424 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.4001 +E_coul = 27116.6674 E_long = -31788.8668 Press = 146.3964 +Volume = 10774.0321 +---------------- Step 1715000 ----- CPU = 18264.4859 (sec) ---------------- +TotEng = -3252.1210 KinEng = 668.3197 Temp = 309.6788 +PotEng = -3920.4407 E_bond = 1.9323 E_angle = 0.4069 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.4358 +E_coul = 27172.3130 E_long = -31793.5287 Press = -628.3011 +Volume = 10932.2719 +---------------- Step 1720000 ----- CPU = 18315.0288 (sec) ---------------- +TotEng = -3242.8527 KinEng = 669.9983 Temp = 310.4565 +PotEng = -3912.8510 E_bond = 0.1476 E_angle = 1.3900 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.4080 +E_coul = 27193.1396 E_long = -31788.9362 Press = -674.8252 +Volume = 10961.5179 +---------------- Step 1725000 ----- CPU = 18368.8997 (sec) ---------------- +TotEng = -3322.3053 KinEng = 655.2988 Temp = 303.6453 +PotEng = -3977.6041 E_bond = 0.8730 E_angle = 1.8536 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.0647 +E_coul = 27117.9082 E_long = -31792.3036 Press = -1388.2678 +Volume = 11060.6816 +---------------- Step 1730000 ----- CPU = 18423.1109 (sec) ---------------- +TotEng = -3306.1807 KinEng = 679.2604 Temp = 314.7483 +PotEng = -3985.4411 E_bond = 0.7739 E_angle = 1.7266 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.9302 +E_coul = 27060.2346 E_long = -31792.1063 Press = -138.0348 +Volume = 11033.6818 +---------------- Step 1735000 ----- CPU = 18476.8639 (sec) ---------------- +TotEng = -3359.6968 KinEng = 613.3346 Temp = 284.2003 +PotEng = -3973.0314 E_bond = 1.0144 E_angle = 2.6050 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6328 +E_coul = 27039.5613 E_long = -31792.8448 Press = 354.0577 +Volume = 10917.8080 +---------------- Step 1740000 ----- CPU = 18532.3565 (sec) ---------------- +TotEng = -3388.7493 KinEng = 605.8861 Temp = 280.7489 +PotEng = -3994.6354 E_bond = 1.0143 E_angle = 1.1683 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9289 +E_coul = 27099.0210 E_long = -31791.7680 Press = -1296.7103 +Volume = 10870.7228 +---------------- Step 1745000 ----- CPU = 18588.2121 (sec) ---------------- +TotEng = -3327.1935 KinEng = 644.9392 Temp = 298.8450 +PotEng = -3972.1327 E_bond = 1.6627 E_angle = 0.6670 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2742 +E_coul = 27093.2079 E_long = -31789.9446 Press = -679.6611 +Volume = 11114.1692 +---------------- Step 1750000 ----- CPU = 18643.6442 (sec) ---------------- +TotEng = -3347.1385 KinEng = 645.6972 Temp = 299.1962 +PotEng = -3992.8357 E_bond = 0.7850 E_angle = 1.7390 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9456 +E_coul = 27029.8443 E_long = -31790.1497 Press = 341.8915 +Volume = 10954.4278 +---------------- Step 1755000 ----- CPU = 18699.2108 (sec) ---------------- +TotEng = -3276.6502 KinEng = 615.9618 Temp = 285.4177 +PotEng = -3892.6120 E_bond = 0.7271 E_angle = 1.4203 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5495 +E_coul = 27187.0733 E_long = -31790.3821 Press = -872.2269 +Volume = 11257.3959 +---------------- Step 1760000 ----- CPU = 18754.5760 (sec) ---------------- +TotEng = -3297.6987 KinEng = 657.6338 Temp = 304.7272 +PotEng = -3955.3325 E_bond = 1.1294 E_angle = 1.5802 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6528 +E_coul = 27088.9945 E_long = -31792.6895 Press = 71.5447 +Volume = 10928.9075 +---------------- Step 1765000 ----- CPU = 18810.1922 (sec) ---------------- +TotEng = -3290.0237 KinEng = 644.4052 Temp = 298.5975 +PotEng = -3934.4289 E_bond = 0.5426 E_angle = 1.1324 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9828 +E_coul = 27131.1621 E_long = -31791.2488 Press = -98.9588 +Volume = 10815.6210 +---------------- Step 1770000 ----- CPU = 18866.7317 (sec) ---------------- +TotEng = -3329.4771 KinEng = 624.5322 Temp = 289.3890 +PotEng = -3954.0093 E_bond = 1.9477 E_angle = 0.6948 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5080 +E_coul = 27068.6449 E_long = -31792.8048 Press = 753.0106 +Volume = 10806.7154 +---------------- Step 1775000 ----- CPU = 18923.3885 (sec) ---------------- +TotEng = -3274.6621 KinEng = 648.4586 Temp = 300.4757 +PotEng = -3923.1207 E_bond = 2.6352 E_angle = 1.0950 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.4640 +E_coul = 27082.3006 E_long = -31789.6154 Press = 723.8419 +Volume = 11264.8485 +---------------- Step 1780000 ----- CPU = 18978.4557 (sec) ---------------- +TotEng = -3266.3319 KinEng = 653.8646 Temp = 302.9807 +PotEng = -3920.1965 E_bond = 1.3937 E_angle = 0.8417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2531 +E_coul = 27112.6162 E_long = -31791.3012 Press = 906.5383 +Volume = 10712.4829 +---------------- Step 1785000 ----- CPU = 19033.5274 (sec) ---------------- +TotEng = -3378.2152 KinEng = 637.2503 Temp = 295.2821 +PotEng = -4015.4655 E_bond = 1.8033 E_angle = 0.9244 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7222 +E_coul = 27016.0261 E_long = -31791.9414 Press = 157.3787 +Volume = 10752.5320 +---------------- Step 1790000 ----- CPU = 19088.6986 (sec) ---------------- +TotEng = -3322.5138 KinEng = 640.0304 Temp = 296.5703 +PotEng = -3962.5442 E_bond = 0.6957 E_angle = 1.2998 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4697 +E_coul = 27069.2562 E_long = -31790.2656 Press = 339.0503 +Volume = 10868.4749 +---------------- Step 1795000 ----- CPU = 19143.4359 (sec) ---------------- +TotEng = -3336.6766 KinEng = 608.1201 Temp = 281.7841 +PotEng = -3944.7967 E_bond = 1.6059 E_angle = 0.6585 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4665 +E_coul = 27090.4087 E_long = -31788.9362 Press = 117.6091 +Volume = 10988.8150 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 +---------------- Step 1800000 ----- CPU = 19199.3835 (sec) ---------------- +TotEng = -3322.2883 KinEng = 644.8187 Temp = 298.7891 +PotEng = -3967.1070 E_bond = 2.2502 E_angle = 1.1726 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.6611 +E_coul = 27091.6190 E_long = -31789.8099 Press = -575.4668 +Volume = 11192.0938 +---------------- Step 1805000 ----- CPU = 19250.2096 (sec) ---------------- +TotEng = -3331.5572 KinEng = 675.4762 Temp = 312.9949 +PotEng = -4007.0335 E_bond = 1.2132 E_angle = 1.8211 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3254 +E_coul = 27009.5371 E_long = -31789.9303 Press = 265.2244 +Volume = 10989.0978 +---------------- Step 1810000 ----- CPU = 19300.5224 (sec) ---------------- +TotEng = -3293.5318 KinEng = 630.8199 Temp = 292.3025 +PotEng = -3924.3517 E_bond = 1.6906 E_angle = 1.5631 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.0141 +E_coul = 27163.6752 E_long = -31793.2946 Press = -334.5147 +Volume = 10926.6733 +---------------- Step 1815000 ----- CPU = 19352.4789 (sec) ---------------- +TotEng = -3325.0610 KinEng = 665.0723 Temp = 308.1740 +PotEng = -3990.1333 E_bond = 2.2613 E_angle = 1.0775 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.7987 +E_coul = 26994.2884 E_long = -31794.5592 Press = 995.4849 +Volume = 10916.2575 +---------------- Step 1820000 ----- CPU = 19403.7416 (sec) ---------------- +TotEng = -3282.2190 KinEng = 669.3295 Temp = 310.1467 +PotEng = -3951.5486 E_bond = 2.5296 E_angle = 0.9864 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8659 +E_coul = 27087.9483 E_long = -31789.8787 Press = 198.3388 +Volume = 10956.1872 +---------------- Step 1825000 ----- CPU = 19458.2596 (sec) ---------------- +TotEng = -3306.3932 KinEng = 629.5901 Temp = 291.7326 +PotEng = -3935.9832 E_bond = 1.3028 E_angle = 1.4050 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.1585 +E_coul = 27151.8287 E_long = -31791.6783 Press = -649.0493 +Volume = 10984.7713 +---------------- Step 1830000 ----- CPU = 19511.8855 (sec) ---------------- +TotEng = -3297.6912 KinEng = 625.6081 Temp = 289.8875 +PotEng = -3923.2994 E_bond = 2.4514 E_angle = 2.3919 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.7543 +E_coul = 27147.6452 E_long = -31788.5422 Press = -679.0393 +Volume = 11145.8662 +---------------- Step 1835000 ----- CPU = 19567.7877 (sec) ---------------- +TotEng = -3258.5376 KinEng = 665.3241 Temp = 308.2907 +PotEng = -3923.8617 E_bond = 0.3735 E_angle = 2.0892 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.8099 +E_coul = 27148.7783 E_long = -31790.9126 Press = -367.6958 +Volume = 11062.9408 +---------------- Step 1840000 ----- CPU = 19622.1092 (sec) ---------------- +TotEng = -3372.2423 KinEng = 628.3054 Temp = 291.1374 +PotEng = -4000.5477 E_bond = 1.5446 E_angle = 1.6138 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.4700 +E_coul = 27076.3758 E_long = -31791.5518 Press = -1674.1737 +Volume = 11210.8184 +---------------- Step 1845000 ----- CPU = 19676.1766 (sec) ---------------- +TotEng = -3311.3068 KinEng = 631.1882 Temp = 292.4731 +PotEng = -3942.4950 E_bond = 2.3151 E_angle = 2.4487 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6270 +E_coul = 27093.5772 E_long = -31790.4630 Press = 555.3846 +Volume = 10745.3857 +---------------- Step 1850000 ----- CPU = 19730.7234 (sec) ---------------- +TotEng = -3255.0581 KinEng = 632.0383 Temp = 292.8671 +PotEng = -3887.0964 E_bond = 2.7011 E_angle = 3.1860 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0016 +E_coul = 27195.7282 E_long = -31791.7133 Press = 46.7816 +Volume = 10793.5876 +---------------- Step 1855000 ----- CPU = 19785.3593 (sec) ---------------- +TotEng = -3228.0813 KinEng = 700.9227 Temp = 324.7860 +PotEng = -3929.0041 E_bond = 2.3448 E_angle = 1.2971 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.0898 +E_coul = 27143.5019 E_long = -31791.2377 Press = -217.8837 +Volume = 10981.3532 +---------------- Step 1860000 ----- CPU = 19840.5346 (sec) ---------------- +TotEng = -3305.5454 KinEng = 656.4649 Temp = 304.1856 +PotEng = -3962.0102 E_bond = 0.1528 E_angle = 2.0725 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7038 +E_coul = 27080.4405 E_long = -31792.3797 Press = -233.5903 +Volume = 11335.9596 +---------------- Step 1865000 ----- CPU = 19895.6350 (sec) ---------------- +TotEng = -3309.8912 KinEng = 617.3538 Temp = 286.0627 +PotEng = -3927.2451 E_bond = 1.9476 E_angle = 0.5019 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.1526 +E_coul = 27091.6185 E_long = -31790.4656 Press = 1081.0827 +Volume = 10906.8730 +---------------- Step 1870000 ----- CPU = 19950.1785 (sec) ---------------- +TotEng = -3291.6042 KinEng = 644.7552 Temp = 298.7597 +PotEng = -3936.3594 E_bond = 2.6103 E_angle = 2.2048 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.2250 +E_coul = 27158.0482 E_long = -31790.4478 Press = -764.6782 +Volume = 10932.2823 +---------------- Step 1875000 ----- CPU = 20005.2821 (sec) ---------------- +TotEng = -3286.1040 KinEng = 639.5459 Temp = 296.3458 +PotEng = -3925.6499 E_bond = 1.1864 E_angle = 0.6467 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7828 +E_coul = 27109.1453 E_long = -31788.4111 Press = 554.2202 +Volume = 10934.5660 +---------------- Step 1880000 ----- CPU = 20060.0758 (sec) ---------------- +TotEng = -3349.3301 KinEng = 678.7482 Temp = 314.5110 +PotEng = -4028.0783 E_bond = 2.4430 E_angle = 1.4514 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.7600 +E_coul = 27000.0443 E_long = -31791.7769 Press = -180.9213 +Volume = 10814.8313 +---------------- Step 1885000 ----- CPU = 20116.9046 (sec) ---------------- +TotEng = -3314.6077 KinEng = 635.0932 Temp = 294.2826 +PotEng = -3949.7009 E_bond = 1.3870 E_angle = 0.6834 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7500 +E_coul = 27080.7758 E_long = -31789.2971 Press = -320.0504 +Volume = 11317.6137 +---------------- Step 1890000 ----- CPU = 20170.5761 (sec) ---------------- +TotEng = -3359.1960 KinEng = 637.5678 Temp = 295.4293 +PotEng = -3996.7639 E_bond = 1.6420 E_angle = 0.6679 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.6354 +E_coul = 26980.1417 E_long = -31789.8509 Press = 1102.6032 +Volume = 10822.5687 +---------------- Step 1895000 ----- CPU = 20224.7723 (sec) ---------------- +TotEng = -3285.3876 KinEng = 660.1217 Temp = 305.8800 +PotEng = -3945.5093 E_bond = 1.6829 E_angle = 3.1903 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9204 +E_coul = 27093.8635 E_long = -31791.1664 Press = 196.3861 +Volume = 10878.7510 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 +---------------- Step 1900000 ----- CPU = 20279.2214 (sec) ---------------- +TotEng = -3362.4808 KinEng = 647.9959 Temp = 300.2613 +PotEng = -4010.4768 E_bond = 1.2736 E_angle = 1.7170 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.1522 +E_coul = 26972.3320 E_long = -31790.9516 Press = 766.1969 +Volume = 10997.4042 +---------------- Step 1905000 ----- CPU = 20330.4741 (sec) ---------------- +TotEng = -3306.9838 KinEng = 629.6032 Temp = 291.7387 +PotEng = -3936.5870 E_bond = 0.3018 E_angle = 1.5258 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.2542 +E_coul = 27030.0757 E_long = -31790.7446 Press = 1726.0859 +Volume = 10974.1449 +---------------- Step 1910000 ----- CPU = 20382.1084 (sec) ---------------- +TotEng = -3287.2838 KinEng = 631.4419 Temp = 292.5907 +PotEng = -3918.7257 E_bond = 1.3295 E_angle = 1.1139 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9863 +E_coul = 27181.9938 E_long = -31794.1491 Press = -920.1722 +Volume = 11135.4953 +---------------- Step 1915000 ----- CPU = 20433.5396 (sec) ---------------- +TotEng = -3352.6030 KinEng = 650.8655 Temp = 301.5910 +PotEng = -4003.4686 E_bond = 0.5061 E_angle = 1.3567 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8934 +E_coul = 27030.9060 E_long = -31791.1307 Press = 26.3380 +Volume = 10850.7227 +---------------- Step 1920000 ----- CPU = 20484.2815 (sec) ---------------- +TotEng = -3326.4242 KinEng = 623.6691 Temp = 288.9890 +PotEng = -3950.0932 E_bond = 1.8228 E_angle = 1.0279 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.4775 +E_coul = 27128.2318 E_long = -31790.6533 Press = -763.5272 +Volume = 10833.5817 +---------------- Step 1925000 ----- CPU = 20539.2343 (sec) ---------------- +TotEng = -3327.6005 KinEng = 640.4038 Temp = 296.7434 +PotEng = -3968.0043 E_bond = 2.5733 E_angle = 1.6854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.0067 +E_coul = 27009.8061 E_long = -31791.0758 Press = 1748.7126 +Volume = 10690.5979 +---------------- Step 1930000 ----- CPU = 20593.4753 (sec) ---------------- +TotEng = -3302.7293 KinEng = 661.4599 Temp = 306.5001 +PotEng = -3964.1892 E_bond = 2.0007 E_angle = 2.2530 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9477 +E_coul = 27046.0816 E_long = -31789.4721 Press = 454.3769 +Volume = 11026.6120 +---------------- Step 1935000 ----- CPU = 20647.9552 (sec) ---------------- +TotEng = -3296.8627 KinEng = 666.8006 Temp = 308.9748 +PotEng = -3963.6633 E_bond = 0.5899 E_angle = 2.6004 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.2467 +E_coul = 27130.6974 E_long = -31792.7977 Press = -982.2903 +Volume = 11021.2084 +---------------- Step 1940000 ----- CPU = 20703.4394 (sec) ---------------- +TotEng = -3305.9536 KinEng = 664.3945 Temp = 307.8599 +PotEng = -3970.3480 E_bond = 0.7778 E_angle = 1.8617 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3457 +E_coul = 27088.6582 E_long = -31792.9914 Press = -196.4438 +Volume = 10934.9429 +---------------- Step 1945000 ----- CPU = 20757.8701 (sec) ---------------- +TotEng = -3231.1973 KinEng = 670.3186 Temp = 310.6050 +PotEng = -3901.5158 E_bond = 0.8548 E_angle = 1.9385 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4762 +E_coul = 27174.5381 E_long = -31791.3234 Press = 151.6923 +Volume = 10766.4451 +---------------- Step 1950000 ----- CPU = 20812.9245 (sec) ---------------- +TotEng = -3380.7645 KinEng = 619.8127 Temp = 287.2021 +PotEng = -4000.5772 E_bond = 2.2258 E_angle = 3.0281 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.4905 +E_coul = 27007.2287 E_long = -31787.5503 Press = 284.0721 +Volume = 10858.0334 +---------------- Step 1955000 ----- CPU = 20868.8346 (sec) ---------------- +TotEng = -3285.9462 KinEng = 672.1361 Temp = 311.4471 +PotEng = -3958.0823 E_bond = 1.5151 E_angle = 1.4947 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.4918 +E_coul = 27155.9675 E_long = -31788.5513 Press = -1205.8872 +Volume = 10956.1558 +---------------- Step 1960000 ----- CPU = 20923.2616 (sec) ---------------- +TotEng = -3379.6935 KinEng = 647.8527 Temp = 300.1950 +PotEng = -4027.5462 E_bond = 0.4463 E_angle = 1.2530 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 839.3072 +E_coul = 26924.9339 E_long = -31793.4866 Press = 1192.2753 +Volume = 11064.9333 +---------------- Step 1965000 ----- CPU = 20979.3504 (sec) ---------------- +TotEng = -3302.5080 KinEng = 665.0739 Temp = 308.1747 +PotEng = -3967.5819 E_bond = 0.8154 E_angle = 1.8899 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.5320 +E_coul = 27118.5190 E_long = -31791.3381 Press = -387.5765 +Volume = 10685.9394 +---------------- Step 1970000 ----- CPU = 21034.2750 (sec) ---------------- +TotEng = -3310.6777 KinEng = 645.2407 Temp = 298.9846 +PotEng = -3955.9184 E_bond = 0.9583 E_angle = 1.7708 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.8729 +E_coul = 27027.3538 E_long = -31791.8742 Press = 1721.5893 +Volume = 10838.1513 +---------------- Step 1975000 ----- CPU = 21088.6399 (sec) ---------------- +TotEng = -3293.8396 KinEng = 626.2409 Temp = 290.1807 +PotEng = -3920.0805 E_bond = 2.3576 E_angle = 1.1591 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.0276 +E_coul = 27120.6063 E_long = -31790.2310 Press = 355.8617 +Volume = 11018.1056 +---------------- Step 1980000 ----- CPU = 21142.4114 (sec) ---------------- +TotEng = -3300.3645 KinEng = 641.3931 Temp = 297.2018 +PotEng = -3941.7577 E_bond = 1.6449 E_angle = 1.4160 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1227 +E_coul = 27088.7628 E_long = -31789.7041 Press = 475.5298 +Volume = 11011.3058 +---------------- Step 1985000 ----- CPU = 21197.3911 (sec) ---------------- +TotEng = -3311.5709 KinEng = 653.2603 Temp = 302.7007 +PotEng = -3964.8312 E_bond = 1.0840 E_angle = 1.5903 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4697 +E_coul = 27042.8036 E_long = -31791.7788 Press = 839.8090 +Volume = 10876.5021 +---------------- Step 1990000 ----- CPU = 21251.0609 (sec) ---------------- +TotEng = -3294.9736 KinEng = 661.1827 Temp = 306.3717 +PotEng = -3956.1562 E_bond = 0.7249 E_angle = 1.7686 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.2246 +E_coul = 27046.5113 E_long = -31791.3855 Press = 598.7694 +Volume = 11098.6755 +---------------- Step 1995000 ----- CPU = 21297.3527 (sec) ---------------- +TotEng = -3304.1568 KinEng = 656.7897 Temp = 304.3361 +PotEng = -3960.9466 E_bond = 0.8095 E_angle = 1.3723 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.3227 +E_coul = 27024.8726 E_long = -31791.3235 Press = 1007.3072 +Volume = 11109.8619 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 +---------------- Step 2000000 ----- CPU = 21347.0784 (sec) ---------------- +TotEng = -3266.6707 KinEng = 643.9110 Temp = 298.3685 +PotEng = -3910.5817 E_bond = 0.6121 E_angle = 0.9900 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.2896 +E_coul = 27197.9879 E_long = -31790.4612 Press = -864.6034 +Volume = 11142.0630 +Loop time of 21347.1 on 8 procs 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) +Performance: 8.095 ns/day, 2.965 hours/ns, 93.690 timesteps/s +98.0% CPU use with 8 MPI tasks x 1 OpenMP threads -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 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14188 | 15828 | 17343 | 809.8 | 74.15 +Bond | 2.2888 | 2.629 | 2.9858 | 14.2 | 0.01 +Kspace | 2149.7 | 3667.8 | 5309.2 |1684.3 | 17.18 +Neigh | 330.99 | 331.12 | 331.22 | 0.5 | 1.55 +Comm | 523.3 | 539.24 | 623.15 | 137.0 | 2.53 +Output | 0.097643 | 0.09904 | 0.10756 | 1.0 | 0.00 +Modify | 624.92 | 855.63 | 897.23 | 299.0 | 4.01 +Other | | 122.8 | | | 0.58 -Total # of neighbors = 417356 -Ave neighs/atom = 384.66 -Ave special neighs/atom = 2.00922 -Neighbor list builds = 80940 +Nlocal: 135.625 ave 142 max 128 min +Histogram: 1 0 1 0 0 3 0 2 0 1 +Nghost: 4260.00 ave 4302 max 4218 min +Histogram: 1 1 0 0 1 2 2 0 0 1 +Neighs: 1.25000 ave 6 max 0 min +Histogram: 6 0 0 0 0 0 1 0 0 1 + +Total # of neighbors = 10 +Ave neighs/atom = 0.0092165899 +Ave special neighs/atom = 2.0092166 +Neighbor list builds = 80961 Dangerous builds = 0 # write_restart restart.*.lmp write_data data.*.lmp +System init for write_data ... PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.28598 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.28527745 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 + estimated absolute RMS force accuracy = 0.014795836 + estimated relative force accuracy = 4.4557221e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Total wall time: 6:12:38 diff --git a/examples/USER/fep/CH4hyd/fep10/fep10.fep b/examples/USER/fep/CH4hyd/fep10/fep10.fep new file mode 100644 index 0000000000..6161d480fe --- /dev/null +++ b/examples/USER/fep/CH4hyd/fep10/fep10.fep @@ -0,0 +1,22 @@ +# Time-averaged data for fix FEP +# TimeStep c_FEP[1] c_FEP[2] +100000 0.164483 0.761032 +200000 0.144176 0.78868 +300000 0.121538 0.821346 +400000 0.110912 0.839373 +500000 0.0877711 0.878701 +600000 0.0772824 0.894786 +700000 0.0599042 0.925429 +800000 0.0482336 0.952282 +900000 0.0235244 1.01104 +1000000 0.00669003 1.04034 +1100000 -0.0480557 1.23998 +1200000 -0.0394403 1.18336 +1300000 -0.183572 1.60602 +1400000 -0.18772 1.65213 +1500000 -0.288544 2.10261 +1600000 -0.407147 2.74905 +1700000 -0.426655 2.4725 +1800000 -0.444789 2.2147 +1900000 -0.209718 1.45201 +2000000 -0.0696584 1.13166 diff --git a/examples/USER/fep/CH4hyd/fep10/fep10.lmp b/examples/USER/fep/CH4hyd/fep10/fep10.lmp deleted file mode 100644 index 2c459da8d5..0000000000 --- a/examples/USER/fep/CH4hyd/fep10/fep10.lmp +++ /dev/null @@ -1,22 +0,0 @@ -# Time-averaged data for fix FEP -# TimeStep c_FEP[1] c_FEP[2] -100000 0.160455 0.766272 -200000 0.141912 0.791902 -300000 0.119585 0.824744 -400000 0.104694 0.847809 -500000 0.0917124 0.869318 -600000 0.0859541 0.881974 -700000 0.0666319 0.920268 -800000 0.0428654 0.965893 -900000 0.0240106 0.999889 -1000000 0.0294147 0.997671 -1100000 -0.0214947 1.11583 -1200000 -0.0543642 1.23078 -1300000 -0.0665772 1.25986 -1400000 -0.196675 1.66521 -1500000 -0.341037 2.39926 -1600000 -0.480217 2.97287 -1700000 -0.405599 2.36311 -1800000 -0.415165 2.12414 -1900000 -0.229669 1.49644 -2000000 -0.0838847 1.15743 diff --git a/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp b/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp index b79d1b381c..82564bc099 100644 --- a/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp +++ b/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp @@ -71,7 +71,7 @@ compute FEP all fep ${TK} & atom charge 1 v_dq1 & atom charge 2 v_dq2 -fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep10.lmp +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep10.fep 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 diff --git a/examples/USER/fep/CH4hyd/fep10/log.lammps b/examples/USER/fep/CH4hyd/fep10/log.lammps index e4f5ae7a05..9904c8e849 100644 --- a/examples/USER/fep/CH4hyd/fep10/log.lammps +++ b/examples/USER/fep/CH4hyd/fep10/log.lammps @@ -1,5 +1,5 @@ -LAMMPS (21 Jan 2015) -WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:89) +LAMMPS (24 Dec 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # created by fftool @@ -15,8 +15,9 @@ 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 data file ... + orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762) + 2 by 2 by 2 MPI processor grid reading atoms ... 1085 atoms scanning bonds ... @@ -27,10 +28,15 @@ read_data data.lmp 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 +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 3 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.010 seconds 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 @@ -52,10 +58,11 @@ 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 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 360 = # of frozen angles + find clusters CPU = 0.000 seconds neighbor 2.0 bin @@ -76,161 +83,191 @@ fix TPSTAT all npt temp 300 300 100 iso 1 1 1000 run 100000 PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.270215 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.27021504 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0258727 - estimated relative force accuracy = 7.7915e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2352 450 -Memory usage per processor = 8.39864 Mbytes + estimated absolute RMS force accuracy = 0.025872736 + estimated relative force accuracy = 7.7914976e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 5 5 5 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.96 | 10.97 | 10.97 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- TotEng = 546.3302 KinEng = 647.4319 Temp = 300.0000 PotEng = -101.1018 E_bond = 0.0000 E_angle = 0.1685 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -205.3630 -E_coul = 29920.6270 E_long = -29816.5343 Press = 41.1133 +E_coul = 29920.6270 E_long = -29816.5343 Press = 788.9178 Volume = 19438.0383 ----------------- Step 5000 ----- CPU = 22.3901 (sec) ---------------- -TotEng = -3316.4316 KinEng = 623.1278 Temp = 288.7382 -PotEng = -3939.5594 E_bond = 0.1693 E_angle = 0.2581 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.9929 -E_coul = 25316.1040 E_long = -30014.0838 Press = 540.7119 -Volume = 11104.7452 ----------------- Step 10000 ----- CPU = 47.3201 (sec) ---------------- -TotEng = -3224.3628 KinEng = 653.7483 Temp = 302.9268 -PotEng = -3878.1111 E_bond = 0.1573 E_angle = 1.5144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3872 -E_coul = 25372.9550 E_long = -30015.1250 Press = 1009.3629 -Volume = 10939.1073 ----------------- Step 15000 ----- CPU = 72.8182 (sec) ---------------- -TotEng = -3292.4611 KinEng = 659.8552 Temp = 305.7566 -PotEng = -3952.3163 E_bond = 0.5982 E_angle = 1.6458 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.6684 -E_coul = 25351.9656 E_long = -30015.1943 Press = -490.4125 -Volume = 10997.7631 ----------------- Step 20000 ----- CPU = 98.2837 (sec) ---------------- -TotEng = -3343.7854 KinEng = 614.3380 Temp = 284.6653 -PotEng = -3958.1233 E_bond = 0.3914 E_angle = 2.4294 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.4495 -E_coul = 25293.3537 E_long = -30016.7473 Press = 696.4156 -Volume = 10830.9578 ----------------- Step 25000 ----- CPU = 123.7074 (sec) ---------------- -TotEng = -3308.6862 KinEng = 663.9969 Temp = 307.6757 -PotEng = -3972.6831 E_bond = 0.4260 E_angle = 3.4304 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9193 -E_coul = 25281.4913 E_long = -30016.9502 Press = 386.7389 -Volume = 10882.6818 ----------------- Step 30000 ----- CPU = 148.9579 (sec) ---------------- -TotEng = -3254.4795 KinEng = 673.2215 Temp = 311.9501 -PotEng = -3927.7010 E_bond = 0.5783 E_angle = 2.9832 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9234 -E_coul = 25358.7459 E_long = -30013.9319 Press = -125.2928 -Volume = 11127.8165 ----------------- Step 35000 ----- CPU = 174.4782 (sec) ---------------- -TotEng = -3225.5708 KinEng = 673.2917 Temp = 311.9826 -PotEng = -3898.8625 E_bond = 2.4110 E_angle = 2.6859 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.1465 -E_coul = 25360.1960 E_long = -30014.3019 Press = 625.7483 -Volume = 11030.6326 ----------------- Step 40000 ----- CPU = 199.7022 (sec) ---------------- -TotEng = -3337.0121 KinEng = 647.2273 Temp = 299.9052 -PotEng = -3984.2394 E_bond = 0.8102 E_angle = 1.1821 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.4040 -E_coul = 25304.6234 E_long = -30018.2591 Press = -689.5157 -Volume = 11008.6007 ----------------- Step 45000 ----- CPU = 225.0546 (sec) ---------------- -TotEng = -3196.9680 KinEng = 698.6688 Temp = 323.7416 -PotEng = -3895.6368 E_bond = 1.3727 E_angle = 1.1638 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.7380 -E_coul = 25446.1148 E_long = -30015.0261 Press = -1162.1738 -Volume = 11150.3983 ----------------- Step 50000 ----- CPU = 251.1471 (sec) ---------------- -TotEng = -3245.7354 KinEng = 669.7127 Temp = 310.3242 -PotEng = -3915.4481 E_bond = 1.2714 E_angle = 2.8886 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.9077 -E_coul = 25402.6140 E_long = -30016.1299 Press = 109.6998 -Volume = 10715.5187 ----------------- Step 55000 ----- CPU = 277.2080 (sec) ---------------- -TotEng = -3297.0116 KinEng = 647.0988 Temp = 299.8456 -PotEng = -3944.1105 E_bond = 1.9710 E_angle = 1.1238 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9999 -E_coul = 25352.4291 E_long = -30012.6342 Press = -253.3271 -Volume = 10837.4324 ----------------- Step 60000 ----- CPU = 302.7835 (sec) ---------------- -TotEng = -3291.8726 KinEng = 616.0578 Temp = 285.4622 -PotEng = -3907.9304 E_bond = 0.8560 E_angle = 1.8369 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.1018 -E_coul = 25371.3153 E_long = -30015.0404 Press = 721.2257 -Volume = 10681.8481 ----------------- Step 65000 ----- CPU = 328.2908 (sec) ---------------- -TotEng = -3280.0050 KinEng = 674.2793 Temp = 312.4402 -PotEng = -3954.2842 E_bond = 1.3243 E_angle = 2.3933 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3063 -E_coul = 25338.1571 E_long = -30013.4652 Press = -440.0571 -Volume = 10855.2971 ----------------- Step 70000 ----- CPU = 354.1402 (sec) ---------------- -TotEng = -3265.7411 KinEng = 660.4608 Temp = 306.0372 -PotEng = -3926.2019 E_bond = 1.8907 E_angle = 0.7129 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.9694 -E_coul = 25375.8893 E_long = -30015.6642 Press = -42.5559 -Volume = 10885.3565 ----------------- Step 75000 ----- CPU = 379.8712 (sec) ---------------- -TotEng = -3306.0772 KinEng = 639.2366 Temp = 296.2025 -PotEng = -3945.3138 E_bond = 0.0775 E_angle = 0.3144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9715 -E_coul = 25368.8371 E_long = -30014.5144 Press = -620.8149 -Volume = 10890.3565 ----------------- Step 80000 ----- CPU = 405.1396 (sec) ---------------- -TotEng = -3301.4591 KinEng = 648.2963 Temp = 300.4005 -PotEng = -3949.7554 E_bond = 3.3407 E_angle = 0.6526 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.9716 -E_coul = 25259.8400 E_long = -30014.5604 Press = 1551.2335 -Volume = 10778.3856 ----------------- Step 85000 ----- CPU = 430.8970 (sec) ---------------- -TotEng = -3307.9522 KinEng = 660.5504 Temp = 306.0787 -PotEng = -3968.5026 E_bond = 0.6348 E_angle = 1.2094 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3585 -E_coul = 25294.0536 E_long = -30017.7590 Press = -173.8283 -Volume = 11094.0610 ----------------- Step 90000 ----- CPU = 456.0392 (sec) ---------------- -TotEng = -3308.5391 KinEng = 632.5449 Temp = 293.1018 -PotEng = -3941.0840 E_bond = 0.3831 E_angle = 0.2982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9950 -E_coul = 25306.4788 E_long = -30015.2391 Press = 50.9077 -Volume = 11265.1646 ----------------- Step 95000 ----- CPU = 481.3817 (sec) ---------------- -TotEng = -3299.7922 KinEng = 673.6625 Temp = 312.1544 -PotEng = -3973.4547 E_bond = 0.5713 E_angle = 1.4981 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9492 -E_coul = 25303.6817 E_long = -30014.1551 Press = 68.6369 -Volume = 10771.6270 ----------------- Step 100000 ----- CPU = 506.7657 (sec) ---------------- -TotEng = -3343.7747 KinEng = 646.8641 Temp = 299.7369 -PotEng = -3990.6388 E_bond = 0.1284 E_angle = 1.9991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7930 -E_coul = 25270.4479 E_long = -30016.0073 Press = 96.4773 -Volume = 11100.0056 -Loop time of 506.766 on 12 procs (12 MPI x 1 OpenMP) for 100000 steps with 1085 atoms +---------------- Step 5000 ----- CPU = 35.6334 (sec) ---------------- +TotEng = -3249.5229 KinEng = 677.1754 Temp = 313.7822 +PotEng = -3926.6982 E_bond = 0.4921 E_angle = 0.6490 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.6142 +E_coul = 25384.8948 E_long = -30017.3484 Press = -566.6334 +Volume = 11278.7440 +---------------- Step 10000 ----- CPU = 70.0499 (sec) ---------------- +TotEng = -3276.8678 KinEng = 662.6316 Temp = 307.0430 +PotEng = -3939.4994 E_bond = 0.6627 E_angle = 1.0477 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4361 +E_coul = 25339.2546 E_long = -30016.9004 Press = -584.4715 +Volume = 11325.6159 +---------------- Step 15000 ----- CPU = 99.5198 (sec) ---------------- +TotEng = -3311.2008 KinEng = 658.2395 Temp = 305.0079 +PotEng = -3969.4403 E_bond = 0.7815 E_angle = 1.1111 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0924 +E_coul = 25325.8730 E_long = -30019.2983 Press = -749.5951 +Volume = 11061.0213 +---------------- Step 20000 ----- CPU = 129.2813 (sec) ---------------- +TotEng = -3254.5767 KinEng = 642.7737 Temp = 297.8415 +PotEng = -3897.3504 E_bond = 0.6049 E_angle = 2.7012 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3239 +E_coul = 25350.2488 E_long = -30014.2292 Press = 540.6539 +Volume = 11192.6338 +---------------- Step 25000 ----- CPU = 158.8454 (sec) ---------------- +TotEng = -3309.7550 KinEng = 649.2518 Temp = 300.8432 +PotEng = -3959.0067 E_bond = 0.1166 E_angle = 2.2399 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6953 +E_coul = 25311.0030 E_long = -30016.0615 Press = 165.9297 +Volume = 10911.2056 +---------------- Step 30000 ----- CPU = 187.1305 (sec) ---------------- +TotEng = -3271.1290 KinEng = 644.3552 Temp = 298.5743 +PotEng = -3915.4842 E_bond = 1.2824 E_angle = 1.0668 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6372 +E_coul = 25359.6488 E_long = -30014.1194 Press = -25.2790 +Volume = 11045.6402 +---------------- Step 35000 ----- CPU = 216.0127 (sec) ---------------- +TotEng = -3358.2879 KinEng = 646.9602 Temp = 299.7814 +PotEng = -4005.2481 E_bond = 1.4396 E_angle = 0.6800 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9181 +E_coul = 25283.7560 E_long = -30015.0418 Press = -825.9387 +Volume = 11062.9820 +---------------- Step 40000 ----- CPU = 259.2223 (sec) ---------------- +TotEng = -3358.7363 KinEng = 641.3884 Temp = 297.1996 +PotEng = -4000.1248 E_bond = 0.1362 E_angle = 1.2822 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.3240 +E_coul = 25232.5610 E_long = -30014.4281 Press = 377.1957 +Volume = 10863.9606 +---------------- Step 45000 ----- CPU = 310.6046 (sec) ---------------- +TotEng = -3253.3446 KinEng = 680.1977 Temp = 315.1826 +PotEng = -3933.5423 E_bond = 0.3584 E_angle = 1.1126 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0135 +E_coul = 25342.2382 E_long = -30015.2650 Press = 384.5640 +Volume = 10794.9551 +---------------- Step 50000 ----- CPU = 361.2744 (sec) ---------------- +TotEng = -3306.0628 KinEng = 668.4442 Temp = 309.7364 +PotEng = -3974.5070 E_bond = 0.1831 E_angle = 1.0466 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2109 +E_coul = 25302.2909 E_long = -30017.2385 Press = 393.7984 +Volume = 10721.0608 +---------------- Step 55000 ----- CPU = 411.9845 (sec) ---------------- +TotEng = -3287.6409 KinEng = 651.3451 Temp = 301.8133 +PotEng = -3938.9861 E_bond = 0.4086 E_angle = 1.1786 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9002 +E_coul = 25383.3694 E_long = -30014.8429 Press = -979.9206 +Volume = 11094.4863 +---------------- Step 60000 ----- CPU = 461.7814 (sec) ---------------- +TotEng = -3250.9162 KinEng = 655.2141 Temp = 303.6060 +PotEng = -3906.1303 E_bond = 0.8848 E_angle = 1.9456 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.9929 +E_coul = 25398.8259 E_long = -30014.7796 Press = -708.2780 +Volume = 11216.3172 +---------------- Step 65000 ----- CPU = 513.6779 (sec) ---------------- +TotEng = -3318.2283 KinEng = 622.1905 Temp = 288.3039 +PotEng = -3940.4188 E_bond = 0.4604 E_angle = 0.9267 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9024 +E_coul = 25350.8128 E_long = -30014.5212 Press = -436.9603 +Volume = 11001.0061 +---------------- Step 70000 ----- CPU = 565.1234 (sec) ---------------- +TotEng = -3289.6806 KinEng = 661.9884 Temp = 306.7450 +PotEng = -3951.6690 E_bond = 1.7859 E_angle = 1.5718 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5478 +E_coul = 25327.6383 E_long = -30016.2129 Press = -350.3347 +Volume = 11051.2214 +---------------- Step 75000 ----- CPU = 615.0250 (sec) ---------------- +TotEng = -3312.1374 KinEng = 651.7605 Temp = 302.0057 +PotEng = -3963.8979 E_bond = 0.3076 E_angle = 1.8688 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.7034 +E_coul = 25243.6581 E_long = -30014.4359 Press = 1282.6902 +Volume = 10948.8077 +---------------- Step 80000 ----- CPU = 666.0656 (sec) ---------------- +TotEng = -3317.0612 KinEng = 649.1331 Temp = 300.7883 +PotEng = -3966.1944 E_bond = 0.2876 E_angle = 0.7633 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.4099 +E_coul = 25286.7966 E_long = -30015.4518 Press = 427.2626 +Volume = 10921.5608 +---------------- Step 85000 ----- CPU = 716.8751 (sec) ---------------- +TotEng = -3309.6810 KinEng = 644.4863 Temp = 298.6351 +PotEng = -3954.1672 E_bond = 0.7701 E_angle = 2.0585 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2228 +E_coul = 25278.8383 E_long = -30016.0570 Press = 768.7683 +Volume = 11045.4796 +---------------- Step 90000 ----- CPU = 768.2114 (sec) ---------------- +TotEng = -3337.9398 KinEng = 648.7464 Temp = 300.6091 +PotEng = -3986.6863 E_bond = 0.2227 E_angle = 0.7413 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1124 +E_coul = 25308.1384 E_long = -30013.9010 Press = -298.2057 +Volume = 10769.7743 +---------------- Step 95000 ----- CPU = 819.9005 (sec) ---------------- +TotEng = -3298.7314 KinEng = 626.7861 Temp = 290.4333 +PotEng = -3925.5174 E_bond = 0.7661 E_angle = 0.7939 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.7105 +E_coul = 25378.1814 E_long = -30015.9692 Press = -676.3619 +Volume = 11083.1200 +---------------- Step 100000 ----- CPU = 871.2485 (sec) ---------------- +TotEng = -3238.7176 KinEng = 666.3859 Temp = 308.7827 +PotEng = -3905.1035 E_bond = 0.3554 E_angle = 1.3855 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.1995 +E_coul = 25420.5059 E_long = -30014.5498 Press = -1073.6795 +Volume = 11215.5371 +Loop time of 871.249 on 8 procs for 100000 steps with 1085 atoms -Pair time (%) = 342.417 (67.5691) -Bond time (%) = 0.0766285 (0.0151211) -Kspce time (%) = 79.9503 (15.7766) -Neigh time (%) = 7.03326 (1.38787) -Comm time (%) = 28.4883 (5.62159) -Outpt time (%) = 0.00139584 (0.000275441) -Other time (%) = 48.7986 (9.62942) +Performance: 9.917 ns/day, 2.420 hours/ns, 114.778 timesteps/s +97.5% CPU use with 8 MPI tasks x 1 OpenMP threads -Nlocal: 90.4167 ave 98 max 81 min -Histogram: 1 0 1 3 1 1 1 1 0 3 -Nghost: 3879.75 ave 3962 max 3797 min -Histogram: 1 2 1 1 1 0 1 3 1 1 -Neighs: 34006 ave 37375 max 29574 min -Histogram: 1 0 0 3 3 0 0 1 2 2 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 571.46 | 642.37 | 698.94 | 161.2 | 73.73 +Bond | 0.08468 | 0.11745 | 0.22045 | 12.4 | 0.01 +Kspace | 87.701 | 144.35 | 215.17 | 340.1 | 16.57 +Neigh | 14.084 | 14.092 | 14.102 | 0.2 | 1.62 +Comm | 25.17 | 25.942 | 29.623 | 27.4 | 2.98 +Output | 0.0010577 | 0.0011206 | 0.0015347 | 0.5 | 0.00 +Modify | 29.816 | 39.801 | 41.687 | 60.0 | 4.57 +Other | | 4.577 | | | 0.53 -Total # of neighbors = 408072 -Ave neighs/atom = 376.103 -Ave special neighs/atom = 2.00922 -Neighbor list builds = 4058 +Nlocal: 135.625 ave 149 max 118 min +Histogram: 1 0 1 1 0 0 2 1 0 2 +Nghost: 4275.88 ave 4299 max 4254 min +Histogram: 1 0 1 2 1 0 1 0 1 1 +Neighs: 1.25000 ave 10 max 0 min +Histogram: 7 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 10 +Ave neighs/atom = 0.0092165899 +Ave special neighs/atom = 2.0092166 +Neighbor list builds = 4038 Dangerous builds = 1 reset_timestep 0 @@ -250,7 +287,7 @@ variable dq2 equal 0.06*v_dlambda compute FEP all fep ${TK} pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 compute FEP all fep 300 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 -fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep10.lmp +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep10.fep 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 @@ -258,2477 +295,2533 @@ dump_modify TRAJ element C H O H run 2000000 PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.285377 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.28510443 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0147399 - estimated relative force accuracy = 4.43888e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2352 450 + estimated absolute RMS force accuracy = 0.014893999 + estimated relative force accuracy = 4.4852836e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 FEP settings ... temperature = 300.000000 tail no lj/cut/tip4p/long/soft lambda 1-2 3-4 1-1 charge 2-2 charge -Memory usage per processor = 10.1761 Mbytes +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +adapt lambda = 1 q1 = -0.24 q2 = 0.06 +Per MPI rank memory allocation (min/avg/max) = 12.26 | 12.27 | 12.28 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3343.9358 KinEng = 646.8641 Temp = 299.7369 -PotEng = -3990.7999 E_bond = 0.1284 E_angle = 1.9991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7930 -E_coul = 26952.6165 E_long = -31698.3370 Press = 89.8883 -Volume = 11100.0056 ----------------- Step 5000 ----- CPU = 25.1625 (sec) ---------------- -TotEng = -3331.3707 KinEng = 659.1419 Temp = 305.4260 -PotEng = -3990.5126 E_bond = 1.9669 E_angle = 0.9119 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5689 -E_coul = 26934.3225 E_long = -31701.2828 Press = 870.8312 -Volume = 10728.9701 ----------------- Step 10000 ----- CPU = 51.9895 (sec) ---------------- -TotEng = -3281.2784 KinEng = 635.2801 Temp = 294.3692 -PotEng = -3916.5585 E_bond = 0.8601 E_angle = 1.5976 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8741 -E_coul = 27042.7025 E_long = -31699.5928 Press = 394.8288 -Volume = 10981.5860 ----------------- Step 15000 ----- CPU = 77.9139 (sec) ---------------- -TotEng = -3249.7799 KinEng = 639.6635 Temp = 296.4004 -PotEng = -3889.4434 E_bond = 1.5415 E_angle = 1.8420 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7615 -E_coul = 27086.5074 E_long = -31695.0958 Press = -30.1063 -Volume = 10927.1811 ----------------- Step 20000 ----- CPU = 104.0679 (sec) ---------------- -TotEng = -3309.7706 KinEng = 651.1862 Temp = 301.7396 -PotEng = -3960.9568 E_bond = 1.3622 E_angle = 3.5836 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9620 -E_coul = 26963.0733 E_long = -31699.9378 Press = 737.6842 -Volume = 10935.9495 ----------------- Step 25000 ----- CPU = 131.9826 (sec) ---------------- -TotEng = -3315.5048 KinEng = 623.1978 Temp = 288.7706 -PotEng = -3938.7026 E_bond = 2.5972 E_angle = 1.2518 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.4210 -E_coul = 27024.5660 E_long = -31699.5385 Press = 62.1812 -Volume = 10756.4105 ----------------- Step 30000 ----- CPU = 159.9054 (sec) ---------------- -TotEng = -3277.5114 KinEng = 656.9437 Temp = 304.4074 -PotEng = -3934.4551 E_bond = 3.2555 E_angle = 2.2900 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7398 -E_coul = 27046.0108 E_long = -31697.7512 Press = -403.4622 -Volume = 10928.1910 ----------------- Step 35000 ----- CPU = 187.1101 (sec) ---------------- -TotEng = -3327.7081 KinEng = 656.7188 Temp = 304.3033 -PotEng = -3984.4269 E_bond = 1.7182 E_angle = 2.9193 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4916 -E_coul = 27007.5430 E_long = -31700.0990 Press = -530.1772 -Volume = 10856.5959 ----------------- Step 40000 ----- CPU = 214.9556 (sec) ---------------- -TotEng = -3326.4925 KinEng = 648.3389 Temp = 300.4202 -PotEng = -3974.8314 E_bond = 2.1212 E_angle = 1.1729 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2450 -E_coul = 26990.0877 E_long = -31698.4582 Press = -294.6165 -Volume = 10896.2697 ----------------- Step 45000 ----- CPU = 242.5384 (sec) ---------------- -TotEng = -3308.7048 KinEng = 664.0751 Temp = 307.7119 -PotEng = -3972.7799 E_bond = 1.5336 E_angle = 1.9326 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.4176 -E_coul = 26948.8555 E_long = -31695.5192 Press = 733.0385 -Volume = 10911.9159 ----------------- Step 50000 ----- CPU = 270.0915 (sec) ---------------- -TotEng = -3335.6526 KinEng = 639.2824 Temp = 296.2237 -PotEng = -3974.9350 E_bond = 0.9708 E_angle = 0.3758 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2374 -E_coul = 26947.8417 E_long = -31698.3606 Press = 624.4653 -Volume = 10912.7835 ----------------- Step 55000 ----- CPU = 297.5316 (sec) ---------------- -TotEng = -3320.8180 KinEng = 643.6516 Temp = 298.2483 -PotEng = -3964.4696 E_bond = 3.2882 E_angle = 1.4207 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6524 -E_coul = 26984.5446 E_long = -31698.3754 Press = -246.1383 -Volume = 11125.6352 ----------------- Step 60000 ----- CPU = 325.3282 (sec) ---------------- -TotEng = -3263.6347 KinEng = 678.4358 Temp = 314.3662 -PotEng = -3942.0705 E_bond = 2.9236 E_angle = 1.2592 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.6507 -E_coul = 26977.2750 E_long = -31699.1790 Press = 843.1377 -Volume = 11096.6328 ----------------- Step 65000 ----- CPU = 353.2402 (sec) ---------------- -TotEng = -3257.2684 KinEng = 669.0257 Temp = 310.0059 -PotEng = -3926.2942 E_bond = 1.9584 E_angle = 0.8746 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1078 -E_coul = 27012.1587 E_long = -31693.3935 Press = 336.0232 -Volume = 11104.9902 ----------------- Step 70000 ----- CPU = 380.8134 (sec) ---------------- -TotEng = -3327.5675 KinEng = 636.4220 Temp = 294.8983 -PotEng = -3963.9895 E_bond = 1.0712 E_angle = 1.2318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0665 -E_coul = 26996.8651 E_long = -31701.2241 Press = -412.8746 -Volume = 11163.6178 ----------------- Step 75000 ----- CPU = 408.2908 (sec) ---------------- -TotEng = -3295.7441 KinEng = 662.1741 Temp = 306.8310 -PotEng = -3957.9181 E_bond = 0.7547 E_angle = 2.0368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1445 -E_coul = 26984.6501 E_long = -31698.5043 Press = 518.1668 -Volume = 10839.2864 ----------------- Step 80000 ----- CPU = 435.3101 (sec) ---------------- -TotEng = -3357.6963 KinEng = 658.2469 Temp = 305.0113 -PotEng = -4015.9432 E_bond = 2.0831 E_angle = 4.0969 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.3792 -E_coul = 26881.6445 E_long = -31697.1469 Press = 300.5546 -Volume = 11194.0882 ----------------- Step 85000 ----- CPU = 461.7155 (sec) ---------------- -TotEng = -3288.6813 KinEng = 634.1605 Temp = 293.8504 -PotEng = -3922.8419 E_bond = 0.8623 E_angle = 1.8954 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2676 -E_coul = 27031.9203 E_long = -31697.7875 Press = 155.3285 -Volume = 11056.3604 ----------------- Step 90000 ----- CPU = 489.2288 (sec) ---------------- -TotEng = -3343.3133 KinEng = 623.1873 Temp = 288.7658 -PotEng = -3966.5006 E_bond = 1.6531 E_angle = 3.5962 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.3485 -E_coul = 26977.0636 E_long = -31697.1619 Press = -90.2406 -Volume = 11056.4857 ----------------- Step 95000 ----- CPU = 516.8426 (sec) ---------------- -TotEng = -3250.6153 KinEng = 674.2486 Temp = 312.4260 -PotEng = -3924.8639 E_bond = 2.2313 E_angle = 2.5476 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.1929 -E_coul = 27075.7615 E_long = -31696.5971 Press = -1047.3309 -Volume = 11021.2325 +TotEng = -3238.4288 KinEng = 666.3859 Temp = 308.7827 +PotEng = -3904.8147 E_bond = 0.3554 E_angle = 1.3855 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.1995 +E_coul = 27072.5337 E_long = -31666.2888 Press = -887.2683 +Volume = 11215.5371 +---------------- Step 5000 ----- CPU = 51.0766 (sec) ---------------- +TotEng = -3335.8167 KinEng = 649.2422 Temp = 300.8388 +PotEng = -3985.0589 E_bond = 0.3227 E_angle = 0.5748 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.7935 +E_coul = 26860.9449 E_long = -31668.6949 Press = 1541.9346 +Volume = 10821.0717 +---------------- Step 10000 ----- CPU = 103.7277 (sec) ---------------- +TotEng = -3303.6452 KinEng = 639.0660 Temp = 296.1235 +PotEng = -3942.7113 E_bond = 0.0996 E_angle = 0.7205 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1501 +E_coul = 27002.5192 E_long = -31665.2006 Press = -70.9028 +Volume = 10716.2503 +---------------- Step 15000 ----- CPU = 156.6971 (sec) ---------------- +TotEng = -3270.1086 KinEng = 643.5091 Temp = 298.1823 +PotEng = -3913.6177 E_bond = 0.2313 E_angle = 0.4289 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.6937 +E_coul = 26949.0361 E_long = -31666.0078 Press = 1884.1863 +Volume = 10850.7373 +---------------- Step 20000 ----- CPU = 209.1615 (sec) ---------------- +TotEng = -3264.5064 KinEng = 660.0630 Temp = 305.8528 +PotEng = -3924.5694 E_bond = 0.2620 E_angle = 1.2314 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4062 +E_coul = 27018.3588 E_long = -31665.8278 Press = 31.8180 +Volume = 10825.1112 +---------------- Step 25000 ----- CPU = 264.3782 (sec) ---------------- +TotEng = -3317.2013 KinEng = 630.1309 Temp = 291.9833 +PotEng = -3947.3322 E_bond = 0.3116 E_angle = 0.7358 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7086 +E_coul = 26971.0424 E_long = -31669.1306 Press = 652.9826 +Volume = 10918.1309 +---------------- Step 30000 ----- CPU = 320.2545 (sec) ---------------- +TotEng = -3351.4168 KinEng = 596.0266 Temp = 276.1803 +PotEng = -3947.4434 E_bond = 0.1118 E_angle = 1.9620 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.8243 +E_coul = 26955.7253 E_long = -31666.0668 Press = 498.7268 +Volume = 10888.8544 +---------------- Step 35000 ----- CPU = 375.8992 (sec) ---------------- +TotEng = -3371.1959 KinEng = 633.2481 Temp = 293.4276 +PotEng = -4004.4440 E_bond = 0.2437 E_angle = 1.0526 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.4139 +E_coul = 26936.8692 E_long = -31668.0235 Press = -878.4471 +Volume = 10942.5746 +---------------- Step 40000 ----- CPU = 431.6431 (sec) ---------------- +TotEng = -3300.4340 KinEng = 671.7197 Temp = 311.2542 +PotEng = -3972.1537 E_bond = 0.2126 E_angle = 1.1020 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4450 +E_coul = 26961.1040 E_long = -31668.0174 Press = 251.6735 +Volume = 10708.4416 +---------------- Step 45000 ----- CPU = 487.8248 (sec) ---------------- +TotEng = -3268.6017 KinEng = 643.7041 Temp = 298.2726 +PotEng = -3912.3057 E_bond = 1.0686 E_angle = 0.6610 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.7519 +E_coul = 27045.4383 E_long = -31668.2256 Press = -92.2244 +Volume = 10836.8968 +---------------- Step 50000 ----- CPU = 543.0450 (sec) ---------------- +TotEng = -3300.3278 KinEng = 661.0551 Temp = 306.3125 +PotEng = -3961.3829 E_bond = 0.1381 E_angle = 2.3022 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.2770 +E_coul = 26955.5459 E_long = -31667.6461 Press = 632.0050 +Volume = 10782.1259 +---------------- Step 55000 ----- CPU = 597.2867 (sec) ---------------- +TotEng = -3379.3367 KinEng = 628.5280 Temp = 291.2405 +PotEng = -4007.8647 E_bond = 0.3564 E_angle = 1.8735 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.5455 +E_coul = 26871.2171 E_long = -31668.8573 Press = 685.6225 +Volume = 10896.4239 +---------------- Step 60000 ----- CPU = 651.3740 (sec) ---------------- +TotEng = -3364.7945 KinEng = 617.5017 Temp = 286.1312 +PotEng = -3982.2962 E_bond = 2.1694 E_angle = 2.0545 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.2177 +E_coul = 26895.9607 E_long = -31668.6986 Press = 787.1075 +Volume = 10971.5820 +---------------- Step 65000 ----- CPU = 707.2012 (sec) ---------------- +TotEng = -3322.5163 KinEng = 608.8047 Temp = 282.1013 +PotEng = -3931.3210 E_bond = 1.0937 E_angle = 0.7497 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.2853 +E_coul = 26960.4096 E_long = -31664.8593 Press = 752.8217 +Volume = 10866.3010 +---------------- Step 70000 ----- CPU = 762.4037 (sec) ---------------- +TotEng = -3340.7276 KinEng = 638.4137 Temp = 295.8212 +PotEng = -3979.1413 E_bond = 1.1463 E_angle = 1.6793 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5208 +E_coul = 26944.6029 E_long = -31667.0905 Press = -957.3639 +Volume = 11408.6910 +---------------- Step 75000 ----- CPU = 817.7411 (sec) ---------------- +TotEng = -3333.9967 KinEng = 651.2292 Temp = 301.7595 +PotEng = -3985.2259 E_bond = 0.8435 E_angle = 3.3756 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4684 +E_coul = 26926.7778 E_long = -31668.6914 Press = 165.6328 +Volume = 10862.8700 +---------------- Step 80000 ----- CPU = 873.4117 (sec) ---------------- +TotEng = -3356.4197 KinEng = 620.3760 Temp = 287.4631 +PotEng = -3976.7957 E_bond = 1.5321 E_angle = 0.5394 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.2256 +E_coul = 26949.7390 E_long = -31664.8318 Press = -567.7401 +Volume = 11141.4486 +---------------- Step 85000 ----- CPU = 928.7191 (sec) ---------------- +TotEng = -3280.6313 KinEng = 655.3744 Temp = 303.6803 +PotEng = -3936.0057 E_bond = 1.1022 E_angle = 3.2255 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.8263 +E_coul = 27032.6604 E_long = -31668.8201 Press = -1290.2168 +Volume = 11170.1613 +---------------- Step 90000 ----- CPU = 983.9572 (sec) ---------------- +TotEng = -3312.2252 KinEng = 642.0373 Temp = 297.5003 +PotEng = -3954.2625 E_bond = 1.6095 E_angle = 1.2538 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.2828 +E_coul = 26951.1656 E_long = -31665.5742 Press = 312.9361 +Volume = 10916.6185 +---------------- Step 95000 ----- CPU = 1038.9906 (sec) ---------------- +TotEng = -3321.7822 KinEng = 634.7187 Temp = 294.1091 +PotEng = -3956.5009 E_bond = 1.3923 E_angle = 1.3670 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9508 +E_coul = 27005.1455 E_long = -31669.3564 Press = -768.1237 +Volume = 11123.6582 adapt lambda = 0.95 q1 = -0.228 q2 = 0.057 ----------------- Step 100000 ----- CPU = 544.3155 (sec) ---------------- -TotEng = -3312.9914 KinEng = 645.3784 Temp = 299.0485 -PotEng = -3958.3698 E_bond = 1.7632 E_angle = 1.6220 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3396 -E_coul = 27010.1076 E_long = -31701.2022 Press = -418.6676 -Volume = 11014.7737 ----------------- Step 105000 ----- CPU = 569.7121 (sec) ---------------- -TotEng = -3319.0356 KinEng = 636.3517 Temp = 294.8658 -PotEng = -3955.3874 E_bond = 0.5700 E_angle = 3.8335 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9497 -E_coul = 27019.0268 E_long = -31700.7673 Press = -335.8495 -Volume = 10890.4805 ----------------- Step 110000 ----- CPU = 595.3950 (sec) ---------------- -TotEng = -3298.4538 KinEng = 637.7614 Temp = 295.5190 -PotEng = -3936.2152 E_bond = 1.5939 E_angle = 1.4700 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7488 -E_coul = 27008.1073 E_long = -31698.1352 Press = -135.4619 -Volume = 11169.3635 ----------------- Step 115000 ----- CPU = 620.6922 (sec) ---------------- -TotEng = -3274.9836 KinEng = 639.3918 Temp = 296.2744 -PotEng = -3914.3754 E_bond = 1.4386 E_angle = 1.1038 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.7659 -E_coul = 27110.0675 E_long = -31695.7512 Press = -1375.1957 -Volume = 11214.0361 ----------------- Step 120000 ----- CPU = 646.9279 (sec) ---------------- -TotEng = -3312.9357 KinEng = 652.0775 Temp = 302.1526 -PotEng = -3965.0132 E_bond = 1.9978 E_angle = 2.2007 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9527 -E_coul = 27004.3777 E_long = -31695.5421 Press = -829.5791 -Volume = 11086.6888 ----------------- Step 125000 ----- CPU = 674.1012 (sec) ---------------- -TotEng = -3357.8965 KinEng = 656.3748 Temp = 304.1438 -PotEng = -4014.2713 E_bond = 0.8341 E_angle = 1.6063 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.0949 -E_coul = 26864.6866 E_long = -31696.4932 Press = 1003.1985 -Volume = 10964.2803 ----------------- Step 130000 ----- CPU = 701.0863 (sec) ---------------- -TotEng = -3307.9232 KinEng = 661.4543 Temp = 306.4975 -PotEng = -3969.3775 E_bond = 2.6743 E_angle = 3.4662 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9012 -E_coul = 26924.0091 E_long = -31697.4283 Press = 891.3830 -Volume = 11096.0533 ----------------- Step 135000 ----- CPU = 728.6932 (sec) ---------------- -TotEng = -3285.0261 KinEng = 661.2941 Temp = 306.4233 -PotEng = -3946.3202 E_bond = 1.1453 E_angle = 0.3465 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3053 -E_coul = 27017.2155 E_long = -31697.3328 Press = -279.9140 -Volume = 11038.6406 ----------------- Step 140000 ----- CPU = 756.1112 (sec) ---------------- -TotEng = -3273.3943 KinEng = 656.3916 Temp = 304.1516 -PotEng = -3929.7859 E_bond = 3.4275 E_angle = 1.8052 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4856 -E_coul = 27067.8647 E_long = -31699.3688 Press = -297.3858 -Volume = 10907.1157 ----------------- Step 145000 ----- CPU = 783.0508 (sec) ---------------- -TotEng = -3355.9788 KinEng = 605.1737 Temp = 280.4188 -PotEng = -3961.1525 E_bond = 2.3606 E_angle = 1.3265 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2421 -E_coul = 26999.9912 E_long = -31699.0729 Press = 125.6851 -Volume = 10793.5343 ----------------- Step 150000 ----- CPU = 810.8056 (sec) ---------------- -TotEng = -3390.7032 KinEng = 634.0941 Temp = 293.8197 -PotEng = -4024.7973 E_bond = 2.3521 E_angle = 1.2409 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.1086 -E_coul = 26960.1163 E_long = -31699.6153 Press = -755.3418 -Volume = 10700.3887 ----------------- Step 155000 ----- CPU = 839.1286 (sec) ---------------- -TotEng = -3309.9261 KinEng = 666.8590 Temp = 309.0019 -PotEng = -3976.7851 E_bond = 1.9612 E_angle = 2.9435 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.0314 -E_coul = 26987.4053 E_long = -31697.1264 Press = -382.9719 -Volume = 10931.4084 ----------------- Step 160000 ----- CPU = 866.5827 (sec) ---------------- -TotEng = -3306.3482 KinEng = 644.9991 Temp = 298.8727 -PotEng = -3951.3473 E_bond = 2.3784 E_angle = 3.8798 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7263 -E_coul = 27004.2797 E_long = -31695.6115 Press = -287.3127 -Volume = 11018.9921 ----------------- Step 165000 ----- CPU = 893.9539 (sec) ---------------- -TotEng = -3298.2382 KinEng = 624.6763 Temp = 289.4557 -PotEng = -3922.9145 E_bond = 1.4405 E_angle = 2.4428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7940 -E_coul = 27023.6537 E_long = -31696.2455 Press = -23.1891 -Volume = 11195.4833 ----------------- Step 170000 ----- CPU = 921.5658 (sec) ---------------- -TotEng = -3367.2448 KinEng = 618.7241 Temp = 286.6977 -PotEng = -3985.9689 E_bond = 3.2226 E_angle = 1.4178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.3673 -E_coul = 26926.4133 E_long = -31700.3899 Press = 552.9935 -Volume = 10909.1780 ----------------- Step 175000 ----- CPU = 949.5725 (sec) ---------------- -TotEng = -3312.2664 KinEng = 619.6305 Temp = 287.1177 -PotEng = -3931.8968 E_bond = 3.1460 E_angle = 2.2297 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.4122 -E_coul = 27076.6794 E_long = -31699.3642 Press = -1249.1495 -Volume = 11096.4420 ----------------- Step 180000 ----- CPU = 977.4163 (sec) ---------------- -TotEng = -3322.0331 KinEng = 645.7769 Temp = 299.2331 -PotEng = -3967.8100 E_bond = 3.0030 E_angle = 1.7461 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2128 -E_coul = 26969.7108 E_long = -31695.4827 Press = 371.1394 -Volume = 10937.7714 ----------------- Step 185000 ----- CPU = 1005.1428 (sec) ---------------- -TotEng = -3385.9768 KinEng = 656.4477 Temp = 304.1776 -PotEng = -4042.4245 E_bond = 1.0007 E_angle = 4.4014 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0898 -E_coul = 26888.1358 E_long = -31699.0522 Press = -199.5974 -Volume = 10952.3734 ----------------- Step 190000 ----- CPU = 1032.5904 (sec) ---------------- -TotEng = -3310.3343 KinEng = 633.7541 Temp = 293.6621 -PotEng = -3944.0884 E_bond = 3.4692 E_angle = 0.5351 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0978 -E_coul = 26984.6470 E_long = -31697.8376 Press = 456.1527 -Volume = 10994.9205 ----------------- Step 195000 ----- CPU = 1060.7912 (sec) ---------------- -TotEng = -3303.5913 KinEng = 651.7036 Temp = 301.9793 -PotEng = -3955.2949 E_bond = 0.9622 E_angle = 1.6080 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.1812 -E_coul = 27002.9745 E_long = -31698.0207 Press = -77.9729 -Volume = 10938.5673 +---------------- Step 100000 ----- CPU = 1094.3573 (sec) ---------------- +TotEng = -3242.7723 KinEng = 657.4354 Temp = 304.6353 +PotEng = -3900.2077 E_bond = 0.4630 E_angle = 0.8479 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.8003 +E_coul = 27081.8195 E_long = -31668.1384 Press = -318.8299 +Volume = 10871.5900 +---------------- Step 105000 ----- CPU = 1147.1655 (sec) ---------------- +TotEng = -3295.7549 KinEng = 663.2122 Temp = 307.3121 +PotEng = -3958.9672 E_bond = 1.1863 E_angle = 1.5790 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 656.3895 +E_coul = 27052.0860 E_long = -31670.2078 Press = -1576.9773 +Volume = 11037.5010 +---------------- Step 110000 ----- CPU = 1197.8597 (sec) ---------------- +TotEng = -3287.0193 KinEng = 649.1851 Temp = 300.8123 +PotEng = -3936.2044 E_bond = 1.0215 E_angle = 2.8465 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5450 +E_coul = 27037.5336 E_long = -31669.1510 Press = -1464.0354 +Volume = 11321.6192 +---------------- Step 115000 ----- CPU = 1248.7239 (sec) ---------------- +TotEng = -3311.5134 KinEng = 658.6436 Temp = 305.1952 +PotEng = -3970.1571 E_bond = 0.6856 E_angle = 0.7784 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2799 +E_coul = 26978.7782 E_long = -31667.6790 Press = -852.6587 +Volume = 11193.3207 +---------------- Step 120000 ----- CPU = 1300.5133 (sec) ---------------- +TotEng = -3353.8475 KinEng = 638.8277 Temp = 296.0131 +PotEng = -3992.6751 E_bond = 0.3809 E_angle = 1.9922 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4726 +E_coul = 26898.9044 E_long = -31666.4253 Press = 192.2667 +Volume = 10968.1679 +---------------- Step 125000 ----- CPU = 1356.4309 (sec) ---------------- +TotEng = -3311.2379 KinEng = 640.6164 Temp = 296.8419 +PotEng = -3951.8543 E_bond = 0.8675 E_angle = 3.1351 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0879 +E_coul = 26949.5552 E_long = -31664.5000 Press = 465.9414 +Volume = 11047.7837 +---------------- Step 130000 ----- CPU = 1412.0595 (sec) ---------------- +TotEng = -3275.3458 KinEng = 669.7630 Temp = 310.3475 +PotEng = -3945.1088 E_bond = 0.6802 E_angle = 1.5983 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.3980 +E_coul = 27011.9268 E_long = -31666.7121 Press = -716.1341 +Volume = 11047.4197 +---------------- Step 135000 ----- CPU = 1468.2001 (sec) ---------------- +TotEng = -3243.0579 KinEng = 655.5438 Temp = 303.7588 +PotEng = -3898.6017 E_bond = 0.5433 E_angle = 0.9613 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.2150 +E_coul = 27019.3814 E_long = -31666.7027 Press = 403.1722 +Volume = 11203.9914 +---------------- Step 140000 ----- CPU = 1524.5364 (sec) ---------------- +TotEng = -3350.4879 KinEng = 672.8658 Temp = 311.7853 +PotEng = -4023.3537 E_bond = 0.3629 E_angle = 1.3447 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.3335 +E_coul = 26887.5768 E_long = -31670.9716 Press = 210.7947 +Volume = 10743.4321 +---------------- Step 145000 ----- CPU = 1580.5787 (sec) ---------------- +TotEng = -3343.6416 KinEng = 612.8459 Temp = 283.9739 +PotEng = -3956.4875 E_bond = 0.6743 E_angle = 1.6793 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 827.4844 +E_coul = 26882.7734 E_long = -31669.0988 Press = 1441.0026 +Volume = 11083.5728 +---------------- Step 150000 ----- CPU = 1634.8026 (sec) ---------------- +TotEng = -3280.2900 KinEng = 694.6386 Temp = 321.8741 +PotEng = -3974.9287 E_bond = 0.5583 E_angle = 1.5379 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5503 +E_coul = 26947.4837 E_long = -31668.0588 Press = 274.4745 +Volume = 10880.5380 +---------------- Step 155000 ----- CPU = 1691.3788 (sec) ---------------- +TotEng = -3324.7883 KinEng = 647.3400 Temp = 299.9574 +PotEng = -3972.1283 E_bond = 0.8767 E_angle = 1.4087 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6817 +E_coul = 26941.2329 E_long = -31665.3283 Press = 323.3037 +Volume = 10675.7932 +---------------- Step 160000 ----- CPU = 1748.8866 (sec) ---------------- +TotEng = -3299.2891 KinEng = 661.0284 Temp = 306.3002 +PotEng = -3960.3174 E_bond = 0.8343 E_angle = 1.2199 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6775 +E_coul = 26930.0222 E_long = -31669.0713 Press = 1204.0623 +Volume = 10697.8634 +---------------- Step 165000 ----- CPU = 1805.3282 (sec) ---------------- +TotEng = -3321.3987 KinEng = 653.4194 Temp = 302.7744 +PotEng = -3974.8181 E_bond = 0.5055 E_angle = 0.6169 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.6164 +E_coul = 26904.2502 E_long = -31668.8070 Press = 849.2124 +Volume = 10904.9624 +---------------- Step 170000 ----- CPU = 1860.5083 (sec) ---------------- +TotEng = -3331.1358 KinEng = 647.9590 Temp = 300.2442 +PotEng = -3979.0948 E_bond = 0.9918 E_angle = 2.2343 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.8852 +E_coul = 26988.0707 E_long = -31668.2767 Press = -1267.3062 +Volume = 11049.4308 +---------------- Step 175000 ----- CPU = 1916.1128 (sec) ---------------- +TotEng = -3369.4098 KinEng = 641.2188 Temp = 297.1210 +PotEng = -4010.6286 E_bond = 0.5064 E_angle = 2.1078 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.5051 +E_coul = 26867.1641 E_long = -31666.9120 Press = 38.8437 +Volume = 11148.5273 +---------------- Step 180000 ----- CPU = 1971.4419 (sec) ---------------- +TotEng = -3334.4336 KinEng = 643.4136 Temp = 298.1380 +PotEng = -3977.8473 E_bond = 0.1585 E_angle = 1.9893 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4203 +E_coul = 26936.0305 E_long = -31668.4459 Press = -125.1326 +Volume = 11116.3214 +---------------- Step 185000 ----- CPU = 2027.5630 (sec) ---------------- +TotEng = -3303.5669 KinEng = 650.7552 Temp = 301.5399 +PotEng = -3954.3221 E_bond = 0.4152 E_angle = 1.5748 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.3623 +E_coul = 26960.7817 E_long = -31665.4561 Press = 6.1221 +Volume = 11102.5217 +---------------- Step 190000 ----- CPU = 2083.6952 (sec) ---------------- +TotEng = -3360.8678 KinEng = 640.2984 Temp = 296.6945 +PotEng = -4001.1662 E_bond = 0.3345 E_angle = 1.8199 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6720 +E_coul = 26908.4798 E_long = -31669.4725 Press = 357.1182 +Volume = 10806.9274 +---------------- Step 195000 ----- CPU = 2137.9546 (sec) ---------------- +TotEng = -3329.7702 KinEng = 618.1422 Temp = 286.4280 +PotEng = -3947.9124 E_bond = 0.2600 E_angle = 1.4125 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.2150 +E_coul = 26931.6292 E_long = -31665.4292 Press = 745.3542 +Volume = 10920.4477 adapt lambda = 0.9 q1 = -0.216 q2 = 0.054 ----------------- Step 200000 ----- CPU = 1088.3068 (sec) ---------------- -TotEng = -3308.3725 KinEng = 655.1809 Temp = 303.5906 -PotEng = -3963.5534 E_bond = 2.9662 E_angle = 0.7779 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0478 -E_coul = 26990.8451 E_long = -31696.1904 Press = 530.2010 -Volume = 10742.0215 ----------------- Step 205000 ----- CPU = 1114.5847 (sec) ---------------- -TotEng = -3290.2338 KinEng = 651.3972 Temp = 301.8374 -PotEng = -3941.6310 E_bond = 3.2779 E_angle = 1.8601 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4750 -E_coul = 26984.5985 E_long = -31695.8424 Press = 247.1216 -Volume = 11046.3863 ----------------- Step 210000 ----- CPU = 1140.4399 (sec) ---------------- -TotEng = -3274.8066 KinEng = 665.6919 Temp = 308.4611 -PotEng = -3940.4985 E_bond = 1.5035 E_angle = 1.4804 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.8780 -E_coul = 26937.2185 E_long = -31697.5790 Press = 1797.7130 -Volume = 10966.4369 ----------------- Step 215000 ----- CPU = 1166.1315 (sec) ---------------- -TotEng = -3297.7561 KinEng = 649.4088 Temp = 300.9160 -PotEng = -3947.1649 E_bond = 3.8342 E_angle = 1.8311 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.5396 -E_coul = 27039.3312 E_long = -31695.7010 Press = -1287.8502 -Volume = 11118.4632 ----------------- Step 220000 ----- CPU = 1191.7287 (sec) ---------------- -TotEng = -3281.2891 KinEng = 666.3034 Temp = 308.7444 -PotEng = -3947.5925 E_bond = 0.5564 E_angle = 2.1993 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.5244 -E_coul = 26966.6190 E_long = -31697.4917 Press = 481.9149 -Volume = 11208.9091 ----------------- Step 225000 ----- CPU = 1219.0394 (sec) ---------------- -TotEng = -3324.9173 KinEng = 653.7480 Temp = 302.9267 -PotEng = -3978.6653 E_bond = 2.4138 E_angle = 1.4318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.2023 -E_coul = 26908.6045 E_long = -31696.3177 Press = 1120.7573 -Volume = 10916.4467 ----------------- Step 230000 ----- CPU = 1247.4369 (sec) ---------------- -TotEng = -3314.9787 KinEng = 646.6027 Temp = 299.6157 -PotEng = -3961.5814 E_bond = 1.0877 E_angle = 1.7719 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.6840 -E_coul = 27036.2438 E_long = -31697.3689 Press = -980.1720 -Volume = 11031.3351 ----------------- Step 235000 ----- CPU = 1274.9584 (sec) ---------------- -TotEng = -3315.0972 KinEng = 635.6090 Temp = 294.5216 -PotEng = -3950.7062 E_bond = 2.6968 E_angle = 1.6314 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5683 -E_coul = 27016.9459 E_long = -31696.5486 Press = 88.7956 -Volume = 10738.1042 ----------------- Step 240000 ----- CPU = 1302.2551 (sec) ---------------- -TotEng = -3316.2953 KinEng = 622.8250 Temp = 288.5979 -PotEng = -3939.1203 E_bond = 1.1784 E_angle = 1.7143 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8697 -E_coul = 27002.8812 E_long = -31695.7639 Press = -199.5235 -Volume = 11184.0075 ----------------- Step 245000 ----- CPU = 1329.3935 (sec) ---------------- -TotEng = -3372.4250 KinEng = 633.2955 Temp = 293.4496 -PotEng = -4005.7205 E_bond = 1.7420 E_angle = 1.5843 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.6639 -E_coul = 26890.7690 E_long = -31694.4797 Press = 690.2714 -Volume = 10775.6159 ----------------- Step 250000 ----- CPU = 1356.6192 (sec) ---------------- -TotEng = -3318.9445 KinEng = 622.0694 Temp = 288.2478 -PotEng = -3941.0139 E_bond = 0.0627 E_angle = 1.2206 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4479 -E_coul = 27026.6423 E_long = -31697.3874 Press = 338.3653 -Volume = 10850.8673 ----------------- Step 255000 ----- CPU = 1383.9561 (sec) ---------------- -TotEng = -3289.3478 KinEng = 637.7728 Temp = 295.5243 -PotEng = -3927.1207 E_bond = 0.4002 E_angle = 0.5717 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9822 -E_coul = 27046.1626 E_long = -31698.2374 Press = 474.1028 -Volume = 10726.5636 ----------------- Step 260000 ----- CPU = 1410.7985 (sec) ---------------- -TotEng = -3316.8380 KinEng = 664.8403 Temp = 308.0665 -PotEng = -3981.6784 E_bond = 0.7207 E_angle = 0.5166 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8551 -E_coul = 26995.8366 E_long = -31697.6073 Press = -942.9008 -Volume = 11170.5250 ----------------- Step 265000 ----- CPU = 1438.2826 (sec) ---------------- -TotEng = -3295.2338 KinEng = 648.0117 Temp = 300.2687 -PotEng = -3943.2455 E_bond = 1.6395 E_angle = 3.5922 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.1491 -E_coul = 26985.2531 E_long = -31696.8794 Press = 365.3371 -Volume = 11099.3339 ----------------- Step 270000 ----- CPU = 1465.3861 (sec) ---------------- -TotEng = -3332.9248 KinEng = 627.8289 Temp = 290.9165 -PotEng = -3960.7537 E_bond = 0.8516 E_angle = 1.6139 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.0540 -E_coul = 27040.3732 E_long = -31695.6464 Press = -1244.4029 -Volume = 10952.9587 ----------------- Step 275000 ----- CPU = 1492.5799 (sec) ---------------- -TotEng = -3299.0072 KinEng = 672.7655 Temp = 311.7388 -PotEng = -3971.7727 E_bond = 2.6993 E_angle = 1.8217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2411 -E_coul = 26974.1769 E_long = -31700.7117 Press = 246.3867 -Volume = 10951.5376 ----------------- Step 280000 ----- CPU = 1519.5162 (sec) ---------------- -TotEng = -3287.4147 KinEng = 653.9704 Temp = 303.0297 -PotEng = -3941.3851 E_bond = 2.4287 E_angle = 3.4491 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.0350 -E_coul = 27042.7172 E_long = -31699.0151 Press = -1128.8974 -Volume = 11149.6320 ----------------- Step 285000 ----- CPU = 1547.6955 (sec) ---------------- -TotEng = -3314.8550 KinEng = 666.3535 Temp = 308.7677 -PotEng = -3981.2085 E_bond = 1.0301 E_angle = 1.8649 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.5437 -E_coul = 26967.2468 E_long = -31697.8940 Press = -416.2362 -Volume = 11098.4359 ----------------- Step 290000 ----- CPU = 1575.1641 (sec) ---------------- -TotEng = -3304.9040 KinEng = 588.2260 Temp = 272.5658 -PotEng = -3893.1300 E_bond = 1.6090 E_angle = 0.3954 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4980 -E_coul = 27062.9605 E_long = -31697.5928 Press = 348.2407 -Volume = 11074.2230 ----------------- Step 295000 ----- CPU = 1602.8596 (sec) ---------------- -TotEng = -3377.4388 KinEng = 619.0606 Temp = 286.8536 -PotEng = -3996.4995 E_bond = 1.1556 E_angle = 0.9323 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.9898 -E_coul = 26890.0203 E_long = -31698.5975 Press = 637.0729 -Volume = 10990.7460 +---------------- Step 200000 ----- CPU = 2191.7878 (sec) ---------------- +TotEng = -3242.9155 KinEng = 648.7907 Temp = 300.6296 +PotEng = -3891.7062 E_bond = 0.5748 E_angle = 0.8721 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.6283 +E_coul = 27081.1865 E_long = -31668.9679 Press = -628.7188 +Volume = 10985.1023 +---------------- Step 205000 ----- CPU = 2242.0074 (sec) ---------------- +TotEng = -3268.8985 KinEng = 623.4008 Temp = 288.8647 +PotEng = -3892.2993 E_bond = 0.2744 E_angle = 1.8840 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7305 +E_coul = 27027.0305 E_long = -31669.2188 Press = 683.3985 +Volume = 10918.6674 +---------------- Step 210000 ----- CPU = 2291.9957 (sec) ---------------- +TotEng = -3357.8135 KinEng = 650.1500 Temp = 301.2594 +PotEng = -4007.9634 E_bond = 0.5337 E_angle = 0.5313 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.0418 +E_coul = 26891.5531 E_long = -31666.6234 Press = -173.0635 +Volume = 11136.9420 +---------------- Step 215000 ----- CPU = 2343.7781 (sec) ---------------- +TotEng = -3277.8135 KinEng = 652.2864 Temp = 302.2494 +PotEng = -3930.1000 E_bond = 0.2144 E_angle = 1.1704 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.2743 +E_coul = 27031.4561 E_long = -31666.2152 Press = -783.7720 +Volume = 11080.1234 +---------------- Step 220000 ----- CPU = 2396.0453 (sec) ---------------- +TotEng = -3258.6810 KinEng = 650.3197 Temp = 301.3381 +PotEng = -3909.0007 E_bond = 0.8447 E_angle = 0.8568 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.5912 +E_coul = 27017.5288 E_long = -31664.8221 Press = 10.4350 +Volume = 11072.5036 +---------------- Step 225000 ----- CPU = 2451.4223 (sec) ---------------- +TotEng = -3352.5051 KinEng = 632.2203 Temp = 292.9514 +PotEng = -3984.7254 E_bond = 1.4952 E_angle = 1.4931 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4849 +E_coul = 26937.8603 E_long = -31666.0590 Press = -131.4237 +Volume = 10971.6985 +---------------- Step 230000 ----- CPU = 2506.2660 (sec) ---------------- +TotEng = -3344.0398 KinEng = 644.2435 Temp = 298.5226 +PotEng = -3988.2833 E_bond = 0.6013 E_angle = 0.6982 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7592 +E_coul = 26931.4996 E_long = -31669.8416 Press = -249.9668 +Volume = 11082.7434 +---------------- Step 235000 ----- CPU = 2561.0106 (sec) ---------------- +TotEng = -3313.1917 KinEng = 666.3282 Temp = 308.7559 +PotEng = -3979.5198 E_bond = 0.2061 E_angle = 1.4350 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2036 +E_coul = 26964.7622 E_long = -31668.1267 Press = -567.8442 +Volume = 11008.3335 +---------------- Step 240000 ----- CPU = 2615.8896 (sec) ---------------- +TotEng = -3296.9349 KinEng = 644.3328 Temp = 298.5640 +PotEng = -3941.2677 E_bond = 0.2896 E_angle = 1.7019 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5158 +E_coul = 27005.7868 E_long = -31666.5618 Press = -480.1116 +Volume = 11159.0381 +---------------- Step 245000 ----- CPU = 2671.2868 (sec) ---------------- +TotEng = -3242.0932 KinEng = 647.8857 Temp = 300.2102 +PotEng = -3889.9789 E_bond = 1.7715 E_angle = 1.0061 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6079 +E_coul = 27057.1342 E_long = -31666.4986 Press = 94.3884 +Volume = 11081.2836 +---------------- Step 250000 ----- CPU = 2728.2594 (sec) ---------------- +TotEng = -3257.8677 KinEng = 664.9930 Temp = 308.1372 +PotEng = -3922.8607 E_bond = 1.1802 E_angle = 0.5243 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7770 +E_coul = 26954.2681 E_long = -31666.6102 Press = 1458.6951 +Volume = 10871.9408 +---------------- Step 255000 ----- CPU = 2784.8587 (sec) ---------------- +TotEng = -3294.3954 KinEng = 629.9877 Temp = 291.9169 +PotEng = -3924.3830 E_bond = 0.5922 E_angle = 1.0125 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7035 +E_coul = 27031.1626 E_long = -31663.8538 Press = -506.2190 +Volume = 11092.1662 +---------------- Step 260000 ----- CPU = 2840.6781 (sec) ---------------- +TotEng = -3263.8464 KinEng = 687.5157 Temp = 318.5736 +PotEng = -3951.3622 E_bond = 0.9475 E_angle = 1.0739 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7915 +E_coul = 26958.6661 E_long = -31664.8412 Press = 5.4195 +Volume = 11260.1574 +---------------- Step 265000 ----- CPU = 2895.7422 (sec) ---------------- +TotEng = -3313.9831 KinEng = 668.5370 Temp = 309.7794 +PotEng = -3982.5202 E_bond = 0.4702 E_angle = 1.4305 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7670 +E_coul = 26912.0974 E_long = -31667.2853 Press = 235.2419 +Volume = 11081.1685 +---------------- Step 270000 ----- CPU = 2951.7594 (sec) ---------------- +TotEng = -3361.7956 KinEng = 612.5257 Temp = 283.8255 +PotEng = -3974.3213 E_bond = 0.6447 E_angle = 0.8808 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1675 +E_coul = 26941.9580 E_long = -31666.9723 Press = 225.5484 +Volume = 10819.6100 +---------------- Step 275000 ----- CPU = 3006.3559 (sec) ---------------- +TotEng = -3235.9166 KinEng = 674.5175 Temp = 312.5506 +PotEng = -3910.4341 E_bond = 0.6148 E_angle = 2.4868 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.0128 +E_coul = 27029.6593 E_long = -31661.2078 Press = -11.6046 +Volume = 11075.1903 +---------------- Step 280000 ----- CPU = 3060.8665 (sec) ---------------- +TotEng = -3309.1743 KinEng = 639.6309 Temp = 296.3852 +PotEng = -3948.8052 E_bond = 0.7537 E_angle = 2.0382 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9856 +E_coul = 26941.7689 E_long = -31666.3516 Press = 729.7464 +Volume = 10868.2205 +---------------- Step 285000 ----- CPU = 3116.1130 (sec) ---------------- +TotEng = -3345.2183 KinEng = 652.7967 Temp = 302.4859 +PotEng = -3998.0151 E_bond = 0.9151 E_angle = 1.0907 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6830 +E_coul = 26930.6823 E_long = -31665.3862 Press = -768.0709 +Volume = 11135.0905 +---------------- Step 290000 ----- CPU = 3171.4662 (sec) ---------------- +TotEng = -3369.7247 KinEng = 646.2058 Temp = 299.4318 +PotEng = -4015.9305 E_bond = 0.7896 E_angle = 1.2234 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9566 +E_coul = 26875.5124 E_long = -31665.4125 Press = 164.5855 +Volume = 10969.4532 +---------------- Step 295000 ----- CPU = 3226.2965 (sec) ---------------- +TotEng = -3326.5567 KinEng = 592.8117 Temp = 274.6906 +PotEng = -3919.3684 E_bond = 0.6725 E_angle = 1.2448 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.6326 +E_coul = 27058.8533 E_long = -31666.7715 Press = -1093.1540 +Volume = 11263.6016 adapt lambda = 0.85 q1 = -0.204 q2 = 0.051 ----------------- Step 300000 ----- CPU = 1630.6406 (sec) ---------------- -TotEng = -3335.5630 KinEng = 623.3500 Temp = 288.8412 -PotEng = -3958.9130 E_bond = 2.5370 E_angle = 1.0801 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1944 -E_coul = 26970.2152 E_long = -31698.9396 Press = 353.2191 -Volume = 10896.7086 ----------------- Step 305000 ----- CPU = 1656.0793 (sec) ---------------- -TotEng = -3335.2479 KinEng = 644.4758 Temp = 298.6302 -PotEng = -3979.7237 E_bond = 1.0754 E_angle = 0.3357 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.9882 -E_coul = 26934.2341 E_long = -31696.3571 Press = 581.8700 -Volume = 10874.2820 ----------------- Step 310000 ----- CPU = 1681.8286 (sec) ---------------- -TotEng = -3274.4509 KinEng = 668.8767 Temp = 309.9368 -PotEng = -3943.3275 E_bond = 1.4554 E_angle = 2.0717 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.5319 -E_coul = 27074.3536 E_long = -31696.7402 Press = -993.1522 -Volume = 11069.2504 ----------------- Step 315000 ----- CPU = 1707.7506 (sec) ---------------- -TotEng = -3282.3011 KinEng = 648.0074 Temp = 300.2667 -PotEng = -3930.3085 E_bond = 1.4808 E_angle = 2.6866 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8813 -E_coul = 27010.6070 E_long = -31698.9642 Press = 844.8426 -Volume = 10879.9136 ----------------- Step 320000 ----- CPU = 1733.4330 (sec) ---------------- -TotEng = -3328.5856 KinEng = 672.2927 Temp = 311.5197 -PotEng = -4000.8783 E_bond = 1.4608 E_angle = 2.1121 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.2675 -E_coul = 26936.9827 E_long = -31693.7014 Press = -562.4701 -Volume = 11128.4865 ----------------- Step 325000 ----- CPU = 1760.6819 (sec) ---------------- -TotEng = -3371.5452 KinEng = 616.6547 Temp = 285.7388 -PotEng = -3988.1999 E_bond = 0.7365 E_angle = 2.0089 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.7169 -E_coul = 26922.7059 E_long = -31698.3681 Press = 916.7112 -Volume = 10774.3341 ----------------- Step 330000 ----- CPU = 1787.9128 (sec) ---------------- -TotEng = -3283.9639 KinEng = 650.8843 Temp = 301.5997 -PotEng = -3934.8482 E_bond = 1.5393 E_angle = 1.4084 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.6238 -E_coul = 27071.6480 E_long = -31699.0677 Press = -500.7883 -Volume = 10851.8453 ----------------- Step 335000 ----- CPU = 1815.2036 (sec) ---------------- -TotEng = -3281.9840 KinEng = 673.1472 Temp = 311.9157 -PotEng = -3955.1313 E_bond = 2.2844 E_angle = 1.4005 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1157 -E_coul = 26964.7785 E_long = -31698.7103 Press = 730.0574 -Volume = 10823.1911 ----------------- Step 340000 ----- CPU = 1843.5831 (sec) ---------------- -TotEng = -3294.6590 KinEng = 644.8099 Temp = 298.7850 -PotEng = -3939.4689 E_bond = 0.5630 E_angle = 1.4969 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8729 -E_coul = 26998.5115 E_long = -31694.9132 Press = 486.6661 -Volume = 11010.5061 ----------------- Step 345000 ----- CPU = 1870.9988 (sec) ---------------- -TotEng = -3304.0275 KinEng = 609.4652 Temp = 282.4074 -PotEng = -3913.4927 E_bond = 2.2801 E_angle = 0.3897 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.2526 -E_coul = 27069.8355 E_long = -31698.2507 Press = -593.1289 -Volume = 11092.0883 ----------------- Step 350000 ----- CPU = 1897.9435 (sec) ---------------- -TotEng = -3284.3654 KinEng = 646.3709 Temp = 299.5084 -PotEng = -3930.7363 E_bond = 1.6553 E_angle = 1.6133 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.9724 -E_coul = 27005.9947 E_long = -31697.9720 Press = 439.1068 -Volume = 10915.7316 ----------------- Step 355000 ----- CPU = 1925.0340 (sec) ---------------- -TotEng = -3322.7683 KinEng = 624.1406 Temp = 289.2075 -PotEng = -3946.9089 E_bond = 3.0633 E_angle = 0.8669 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.5826 -E_coul = 26968.5360 E_long = -31697.9578 Press = 452.0375 -Volume = 11116.2913 ----------------- Step 360000 ----- CPU = 1952.3902 (sec) ---------------- -TotEng = -3304.1821 KinEng = 659.1480 Temp = 305.4288 -PotEng = -3963.3300 E_bond = 0.6225 E_angle = 1.3113 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.8028 -E_coul = 27030.5659 E_long = -31696.6325 Press = -1011.8469 -Volume = 11094.6492 ----------------- Step 365000 ----- CPU = 1979.8839 (sec) ---------------- -TotEng = -3303.3692 KinEng = 649.1523 Temp = 300.7971 -PotEng = -3952.5214 E_bond = 0.6836 E_angle = 0.7706 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.9752 -E_coul = 27077.0588 E_long = -31697.0096 Press = -1653.0673 -Volume = 11164.3089 ----------------- Step 370000 ----- CPU = 2007.0864 (sec) ---------------- -TotEng = -3275.1464 KinEng = 673.1894 Temp = 311.9352 -PotEng = -3948.3358 E_bond = 1.3973 E_angle = 0.7236 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.5040 -E_coul = 26947.7092 E_long = -31695.6699 Press = 1588.8226 -Volume = 10726.1718 ----------------- Step 375000 ----- CPU = 2034.0577 (sec) ---------------- -TotEng = -3348.4805 KinEng = 642.9367 Temp = 297.9170 -PotEng = -3991.4172 E_bond = 1.1593 E_angle = 0.6505 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.0783 -E_coul = 26885.8681 E_long = -31700.1733 Press = 1195.6162 -Volume = 10939.3479 ----------------- Step 380000 ----- CPU = 2060.9968 (sec) ---------------- -TotEng = -3324.7249 KinEng = 615.8237 Temp = 285.3537 -PotEng = -3940.5486 E_bond = 1.7965 E_angle = 1.4612 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4473 -E_coul = 27012.7597 E_long = -31697.0132 Press = 214.2558 -Volume = 10965.9618 ----------------- Step 385000 ----- CPU = 2087.8943 (sec) ---------------- -TotEng = -3286.6743 KinEng = 665.4444 Temp = 308.3464 -PotEng = -3952.1187 E_bond = 0.1468 E_angle = 0.9365 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7630 -E_coul = 27027.6265 E_long = -31698.5915 Press = -218.7235 -Volume = 10835.3564 ----------------- Step 390000 ----- CPU = 2115.7772 (sec) ---------------- -TotEng = -3362.1223 KinEng = 627.3661 Temp = 290.7021 -PotEng = -3989.4885 E_bond = 2.0702 E_angle = 1.6408 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8840 -E_coul = 26977.0500 E_long = -31698.1334 Press = -452.6145 -Volume = 10841.7835 ----------------- Step 395000 ----- CPU = 2143.8416 (sec) ---------------- -TotEng = -3288.1423 KinEng = 619.8162 Temp = 287.2037 -PotEng = -3907.9585 E_bond = 2.9513 E_angle = 1.6961 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.9020 -E_coul = 27071.3756 E_long = -31692.8835 Press = -276.9063 -Volume = 10876.5522 +---------------- Step 300000 ----- CPU = 3280.8970 (sec) ---------------- +TotEng = -3311.9404 KinEng = 635.9700 Temp = 294.6889 +PotEng = -3947.9103 E_bond = 1.0250 E_angle = 2.7876 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0964 +E_coul = 26978.1632 E_long = -31664.9826 Press = -124.4636 +Volume = 10977.6414 +---------------- Step 305000 ----- CPU = 3332.5392 (sec) ---------------- +TotEng = -3297.0243 KinEng = 662.5603 Temp = 307.0100 +PotEng = -3959.5846 E_bond = 0.0465 E_angle = 2.6438 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.4372 +E_coul = 26918.8730 E_long = -31667.5851 Press = 700.4153 +Volume = 11145.0912 +---------------- Step 310000 ----- CPU = 3382.9056 (sec) ---------------- +TotEng = -3377.9762 KinEng = 619.1751 Temp = 286.9066 +PotEng = -3997.1513 E_bond = 0.4824 E_angle = 2.1661 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1327 +E_coul = 26928.5990 E_long = -31666.5315 Press = -526.0275 +Volume = 10979.5030 +---------------- Step 315000 ----- CPU = 3435.1068 (sec) ---------------- +TotEng = -3333.1127 KinEng = 655.7097 Temp = 303.8356 +PotEng = -3988.8224 E_bond = 0.3932 E_angle = 1.5410 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.7757 +E_coul = 26951.2308 E_long = -31666.7631 Press = -133.8123 +Volume = 10746.9844 +---------------- Step 320000 ----- CPU = 3487.3153 (sec) ---------------- +TotEng = -3299.4780 KinEng = 659.9422 Temp = 305.7968 +PotEng = -3959.4201 E_bond = 0.4442 E_angle = 2.2478 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.7156 +E_coul = 26963.2501 E_long = -31666.0779 Press = 70.1378 +Volume = 10869.9332 +---------------- Step 325000 ----- CPU = 3542.5491 (sec) ---------------- +TotEng = -3225.1913 KinEng = 666.4041 Temp = 308.7911 +PotEng = -3891.5954 E_bond = 4.1155 E_angle = 1.6453 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9672 +E_coul = 27013.2292 E_long = -31662.5526 Press = 525.6162 +Volume = 11319.9930 +---------------- Step 330000 ----- CPU = 3597.5267 (sec) ---------------- +TotEng = -3296.2514 KinEng = 648.1589 Temp = 300.3368 +PotEng = -3944.4103 E_bond = 0.4323 E_angle = 1.4917 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.8845 +E_coul = 26941.6726 E_long = -31666.8913 Press = 569.2253 +Volume = 11181.6489 +---------------- Step 335000 ----- CPU = 3653.4224 (sec) ---------------- +TotEng = -3357.5736 KinEng = 611.6395 Temp = 283.4149 +PotEng = -3969.2131 E_bond = 0.8284 E_angle = 1.5776 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5031 +E_coul = 26972.1062 E_long = -31668.2283 Press = -705.2135 +Volume = 11017.6021 +---------------- Step 340000 ----- CPU = 3708.7949 (sec) ---------------- +TotEng = -3318.8720 KinEng = 654.4528 Temp = 303.2532 +PotEng = -3973.3248 E_bond = 0.9978 E_angle = 3.0616 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.2453 +E_coul = 26877.8261 E_long = -31665.4556 Press = 1151.6538 +Volume = 10965.4603 +---------------- Step 345000 ----- CPU = 3763.5193 (sec) ---------------- +TotEng = -3306.5341 KinEng = 656.9941 Temp = 304.4308 +PotEng = -3963.5282 E_bond = 0.7370 E_angle = 0.5374 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.5988 +E_coul = 26974.6555 E_long = -31668.0570 Press = 62.7932 +Volume = 10941.2987 +---------------- Step 350000 ----- CPU = 3819.8272 (sec) ---------------- +TotEng = -3242.0745 KinEng = 670.6735 Temp = 310.7694 +PotEng = -3912.7481 E_bond = 0.6554 E_angle = 1.1886 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6668 +E_coul = 27048.8309 E_long = -31666.0898 Press = -85.6917 +Volume = 10929.3189 +---------------- Step 355000 ----- CPU = 3876.5168 (sec) ---------------- +TotEng = -3269.9191 KinEng = 646.2347 Temp = 299.4452 +PotEng = -3916.1538 E_bond = 1.0458 E_angle = 1.1933 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7785 +E_coul = 27002.0020 E_long = -31668.1733 Press = 174.0338 +Volume = 11134.6169 +---------------- Step 360000 ----- CPU = 3931.4122 (sec) ---------------- +TotEng = -3304.2228 KinEng = 614.7542 Temp = 284.8582 +PotEng = -3918.9770 E_bond = 1.8163 E_angle = 0.8143 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.0317 +E_coul = 26976.4230 E_long = -31669.0623 Press = 568.9011 +Volume = 11084.6235 +---------------- Step 365000 ----- CPU = 3987.3445 (sec) ---------------- +TotEng = -3268.8058 KinEng = 672.1944 Temp = 311.4741 +PotEng = -3941.0002 E_bond = 0.8903 E_angle = 2.1161 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.6064 +E_coul = 27011.6685 E_long = -31662.2815 Press = -1043.3859 +Volume = 11190.2785 +---------------- Step 370000 ----- CPU = 4043.3116 (sec) ---------------- +TotEng = -3335.2048 KinEng = 622.6982 Temp = 288.5392 +PotEng = -3957.9030 E_bond = 1.4499 E_angle = 1.6241 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4923 +E_coul = 26940.7263 E_long = -31667.1956 Press = 639.4420 +Volume = 11018.1173 +---------------- Step 375000 ----- CPU = 4099.7598 (sec) ---------------- +TotEng = -3299.7190 KinEng = 652.7558 Temp = 302.4669 +PotEng = -3952.4748 E_bond = 1.7722 E_angle = 2.2402 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7898 +E_coul = 26973.7718 E_long = -31667.0488 Press = 190.6581 +Volume = 10831.9803 +---------------- Step 380000 ----- CPU = 4155.1001 (sec) ---------------- +TotEng = -3311.0831 KinEng = 651.0803 Temp = 301.6905 +PotEng = -3962.1634 E_bond = 2.2209 E_angle = 1.1954 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.9475 +E_coul = 27010.4451 E_long = -31662.9723 Press = -1419.6007 +Volume = 11087.9134 +---------------- Step 385000 ----- CPU = 4211.7055 (sec) ---------------- +TotEng = -3410.2187 KinEng = 579.1981 Temp = 268.3825 +PotEng = -3989.4168 E_bond = 3.9347 E_angle = 0.8895 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3433 +E_coul = 26956.4533 E_long = -31668.0376 Press = -612.0198 +Volume = 10639.0176 +---------------- Step 390000 ----- CPU = 4267.1551 (sec) ---------------- +TotEng = -3312.5874 KinEng = 632.7135 Temp = 293.1799 +PotEng = -3945.3009 E_bond = 2.5283 E_angle = 0.6773 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8020 +E_coul = 26988.5273 E_long = -31664.8359 Press = -381.5326 +Volume = 11166.7804 +---------------- Step 395000 ----- CPU = 4323.2559 (sec) ---------------- +TotEng = -3334.8344 KinEng = 641.1754 Temp = 297.1009 +PotEng = -3976.0098 E_bond = 1.0671 E_angle = 0.9197 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.6646 +E_coul = 26935.2054 E_long = -31666.8665 Press = 94.4417 +Volume = 10924.6540 adapt lambda = 0.8 q1 = -0.192 q2 = 0.048 ----------------- Step 400000 ----- CPU = 2171.3986 (sec) ---------------- -TotEng = -3288.8421 KinEng = 632.7953 Temp = 293.2178 -PotEng = -3921.6374 E_bond = 1.7678 E_angle = 2.7074 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5132 -E_coul = 27028.0300 E_long = -31697.6557 Press = 566.5763 -Volume = 10873.5848 ----------------- Step 405000 ----- CPU = 2196.8010 (sec) ---------------- -TotEng = -3251.0161 KinEng = 663.4546 Temp = 307.4244 -PotEng = -3914.4707 E_bond = 1.6869 E_angle = 2.1999 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2045 -E_coul = 27005.8372 E_long = -31697.3993 Press = 635.4603 -Volume = 10986.3694 ----------------- Step 410000 ----- CPU = 2222.9975 (sec) ---------------- -TotEng = -3299.8486 KinEng = 634.6854 Temp = 294.0936 -PotEng = -3934.5340 E_bond = 2.4525 E_angle = 1.0293 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2833 -E_coul = 27000.8712 E_long = -31698.1703 Press = 462.9912 -Volume = 10874.0688 ----------------- Step 415000 ----- CPU = 2249.7601 (sec) ---------------- -TotEng = -3385.5010 KinEng = 653.8951 Temp = 302.9948 -PotEng = -4039.3961 E_bond = 2.1111 E_angle = 1.3809 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.5820 -E_coul = 26870.4688 E_long = -31697.9389 Press = 530.5427 -Volume = 10790.1018 ----------------- Step 420000 ----- CPU = 2275.5529 (sec) ---------------- -TotEng = -3287.3268 KinEng = 591.5921 Temp = 274.1255 -PotEng = -3878.9188 E_bond = 1.2701 E_angle = 2.8750 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.1782 -E_coul = 27115.4926 E_long = -31690.7348 Press = -653.4904 -Volume = 10966.6271 ----------------- Step 425000 ----- CPU = 2302.8292 (sec) ---------------- -TotEng = -3339.9478 KinEng = 655.6429 Temp = 303.8047 -PotEng = -3995.5907 E_bond = 2.9021 E_angle = 2.1322 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.2983 -E_coul = 26878.2527 E_long = -31697.1760 Press = 1134.5401 -Volume = 11059.9857 ----------------- Step 430000 ----- CPU = 2330.0130 (sec) ---------------- -TotEng = -3280.1576 KinEng = 653.2809 Temp = 302.7102 -PotEng = -3933.4385 E_bond = 1.9781 E_angle = 1.8445 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.2222 -E_coul = 26948.1454 E_long = -31696.6287 Press = 1223.9840 -Volume = 11160.5219 ----------------- Step 435000 ----- CPU = 2357.3113 (sec) ---------------- -TotEng = -3360.3202 KinEng = 599.4857 Temp = 277.7832 -PotEng = -3959.8059 E_bond = 0.8094 E_angle = 0.7501 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.0734 -E_coul = 26936.3469 E_long = -31693.7857 Press = 1115.2620 -Volume = 10840.2420 ----------------- Step 440000 ----- CPU = 2385.0585 (sec) ---------------- -TotEng = -3339.8824 KinEng = 624.4787 Temp = 289.3642 -PotEng = -3964.3611 E_bond = 2.2138 E_angle = 1.8570 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9374 -E_coul = 26995.4497 E_long = -31699.8190 Press = -249.7501 -Volume = 10831.4719 ----------------- Step 445000 ----- CPU = 2412.4829 (sec) ---------------- -TotEng = -3312.5098 KinEng = 644.1144 Temp = 298.4628 -PotEng = -3956.6243 E_bond = 0.4716 E_angle = 2.3755 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.5031 -E_coul = 26954.6908 E_long = -31697.6652 Press = 565.7730 -Volume = 11231.9263 ----------------- Step 450000 ----- CPU = 2439.9031 (sec) ---------------- -TotEng = -3334.9652 KinEng = 624.1447 Temp = 289.2094 -PotEng = -3959.1099 E_bond = 4.0196 E_angle = 1.7933 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.3827 -E_coul = 26940.4714 E_long = -31696.7769 Press = 834.1987 -Volume = 11002.1462 ----------------- Step 455000 ----- CPU = 2467.5969 (sec) ---------------- -TotEng = -3307.1391 KinEng = 638.3820 Temp = 295.8065 -PotEng = -3945.5211 E_bond = 1.3259 E_angle = 1.8303 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2376 -E_coul = 27040.4847 E_long = -31697.3996 Press = -621.8113 -Volume = 10957.5703 ----------------- Step 460000 ----- CPU = 2495.4424 (sec) ---------------- -TotEng = -3286.9814 KinEng = 649.1864 Temp = 300.8130 -PotEng = -3936.1678 E_bond = 1.6831 E_angle = 1.4027 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3033 -E_coul = 27016.6044 E_long = -31696.1613 Press = 112.2963 -Volume = 10976.9943 ----------------- Step 465000 ----- CPU = 2522.8940 (sec) ---------------- -TotEng = -3284.1320 KinEng = 662.4011 Temp = 306.9363 -PotEng = -3946.5331 E_bond = 1.0517 E_angle = 2.7278 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.2130 -E_coul = 27016.3751 E_long = -31695.9007 Press = -196.9667 -Volume = 11067.8516 ----------------- Step 470000 ----- CPU = 2550.1774 (sec) ---------------- -TotEng = -3275.9539 KinEng = 663.6593 Temp = 307.5192 -PotEng = -3939.6132 E_bond = 0.7505 E_angle = 1.2651 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.8711 -E_coul = 27019.3372 E_long = -31694.8372 Press = 35.5611 -Volume = 11125.3944 ----------------- Step 475000 ----- CPU = 2577.2363 (sec) ---------------- -TotEng = -3315.6494 KinEng = 643.2144 Temp = 298.0457 -PotEng = -3958.8638 E_bond = 1.0031 E_angle = 2.8693 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6842 -E_coul = 26959.6353 E_long = -31695.0557 Press = 265.0052 -Volume = 11170.0289 ----------------- Step 480000 ----- CPU = 2604.4049 (sec) ---------------- -TotEng = -3300.2088 KinEng = 631.9884 Temp = 292.8439 -PotEng = -3932.1972 E_bond = 1.5638 E_angle = 1.6215 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.2481 -E_coul = 27024.9747 E_long = -31697.6052 Press = 98.0408 -Volume = 10985.3784 ----------------- Step 485000 ----- CPU = 2631.6741 (sec) ---------------- -TotEng = -3293.9062 KinEng = 631.8748 Temp = 292.7913 -PotEng = -3925.7810 E_bond = 0.7339 E_angle = 1.9200 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1497 -E_coul = 27011.6106 E_long = -31695.1951 Press = 556.8139 -Volume = 10986.7206 ----------------- Step 490000 ----- CPU = 2658.8260 (sec) ---------------- -TotEng = -3304.3176 KinEng = 615.3633 Temp = 285.1404 -PotEng = -3919.6810 E_bond = 1.0880 E_angle = 2.1637 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.3809 -E_coul = 27098.8812 E_long = -31696.1947 Press = -1081.0526 -Volume = 11000.2332 ----------------- Step 495000 ----- CPU = 2686.0712 (sec) ---------------- -TotEng = -3266.9552 KinEng = 661.7746 Temp = 306.6460 -PotEng = -3928.7298 E_bond = 0.3767 E_angle = 0.9780 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 643.3273 -E_coul = 27123.2672 E_long = -31696.6790 Press = -1257.9064 -Volume = 10841.1346 +---------------- Step 400000 ----- CPU = 4379.1964 (sec) ---------------- +TotEng = -3238.6581 KinEng = 673.5246 Temp = 312.0905 +PotEng = -3912.1827 E_bond = 2.7899 E_angle = 1.2900 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.1250 +E_coul = 27057.5651 E_long = -31666.9527 Press = -656.5921 +Volume = 11158.9136 +---------------- Step 405000 ----- CPU = 4430.6679 (sec) ---------------- +TotEng = -3247.4051 KinEng = 685.7988 Temp = 317.7780 +PotEng = -3933.2038 E_bond = 1.1098 E_angle = 0.4031 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4109 +E_coul = 27019.0821 E_long = -31666.2097 Press = -184.9011 +Volume = 11026.6260 +---------------- Step 410000 ----- CPU = 4482.3587 (sec) ---------------- +TotEng = -3306.5912 KinEng = 644.3895 Temp = 298.5902 +PotEng = -3950.9807 E_bond = 3.9852 E_angle = 1.4771 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.7305 +E_coul = 26889.5240 E_long = -31665.6975 Press = 1849.3274 +Volume = 10788.7809 +---------------- Step 415000 ----- CPU = 4526.5529 (sec) ---------------- +TotEng = -3279.3923 KinEng = 635.2518 Temp = 294.3561 +PotEng = -3914.6442 E_bond = 2.4275 E_angle = 1.9968 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2668 +E_coul = 27007.6229 E_long = -31664.9582 Press = -220.6380 +Volume = 11353.6689 +---------------- Step 420000 ----- CPU = 4573.2928 (sec) ---------------- +TotEng = -3308.0565 KinEng = 644.2791 Temp = 298.5391 +PotEng = -3952.3357 E_bond = 0.6445 E_angle = 3.9890 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0556 +E_coul = 26950.6747 E_long = -31665.6994 Press = 714.7563 +Volume = 10720.5758 +---------------- Step 425000 ----- CPU = 4622.9874 (sec) ---------------- +TotEng = -3270.5926 KinEng = 641.4313 Temp = 297.2195 +PotEng = -3912.0239 E_bond = 3.4049 E_angle = 3.2546 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9168 +E_coul = 27050.8541 E_long = -31667.4544 Press = -398.2223 +Volume = 10920.7900 +---------------- Step 430000 ----- CPU = 4672.4480 (sec) ---------------- +TotEng = -3302.1334 KinEng = 667.1868 Temp = 309.1538 +PotEng = -3969.3202 E_bond = 0.2741 E_angle = 1.4299 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9322 +E_coul = 26967.9326 E_long = -31667.8889 Press = -304.8656 +Volume = 11036.9056 +---------------- Step 435000 ----- CPU = 4721.8312 (sec) ---------------- +TotEng = -3326.1002 KinEng = 643.8293 Temp = 298.3306 +PotEng = -3969.9295 E_bond = 2.7265 E_angle = 3.7387 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9342 +E_coul = 26943.8925 E_long = -31667.2213 Press = 294.4594 +Volume = 10815.8054 +---------------- Step 440000 ----- CPU = 4773.7359 (sec) ---------------- +TotEng = -3329.6996 KinEng = 640.5833 Temp = 296.8265 +PotEng = -3970.2829 E_bond = 1.1200 E_angle = 1.2129 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.5801 +E_coul = 26890.9997 E_long = -31667.1956 Press = 973.4490 +Volume = 11015.4334 +---------------- Step 445000 ----- CPU = 4828.7091 (sec) ---------------- +TotEng = -3331.6895 KinEng = 658.2833 Temp = 305.0282 +PotEng = -3989.9728 E_bond = 2.2518 E_angle = 2.3666 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8192 +E_coul = 26909.3049 E_long = -31665.7153 Press = 141.8378 +Volume = 10935.5506 +---------------- Step 450000 ----- CPU = 4884.2839 (sec) ---------------- +TotEng = -3331.6743 KinEng = 630.4501 Temp = 292.1312 +PotEng = -3962.1244 E_bond = 1.7273 E_angle = 2.3680 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0327 +E_coul = 26944.8346 E_long = -31664.0870 Press = 125.6148 +Volume = 10897.5988 +---------------- Step 455000 ----- CPU = 4939.0742 (sec) ---------------- +TotEng = -3329.5597 KinEng = 649.7349 Temp = 301.0671 +PotEng = -3979.2946 E_bond = 2.0772 E_angle = 1.7278 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.0854 +E_coul = 26947.9103 E_long = -31665.0954 Press = -414.3524 +Volume = 10995.8600 +---------------- Step 460000 ----- CPU = 4994.7004 (sec) ---------------- +TotEng = -3379.6204 KinEng = 619.1567 Temp = 286.8981 +PotEng = -3998.7771 E_bond = 1.4201 E_angle = 2.1667 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.6072 +E_coul = 26914.0580 E_long = -31665.0291 Press = -252.4319 +Volume = 10872.4329 +---------------- Step 465000 ----- CPU = 5050.1780 (sec) ---------------- +TotEng = -3301.1408 KinEng = 643.6139 Temp = 298.2308 +PotEng = -3944.7547 E_bond = 1.2768 E_angle = 2.6212 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9152 +E_coul = 26988.7890 E_long = -31666.3570 Press = -162.1364 +Volume = 11003.9643 +---------------- Step 470000 ----- CPU = 5104.9216 (sec) ---------------- +TotEng = -3294.9279 KinEng = 643.7383 Temp = 298.2885 +PotEng = -3938.6662 E_bond = 2.2761 E_angle = 2.8392 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7908 +E_coul = 26989.8398 E_long = -31664.4121 Press = -428.5520 +Volume = 10980.2391 +---------------- Step 475000 ----- CPU = 5159.6753 (sec) ---------------- +TotEng = -3308.4577 KinEng = 685.8159 Temp = 317.7859 +PotEng = -3994.2736 E_bond = 1.9560 E_angle = 0.9429 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7780 +E_coul = 26894.7893 E_long = -31664.7398 Press = 146.4570 +Volume = 10962.3981 +---------------- Step 480000 ----- CPU = 5215.0816 (sec) ---------------- +TotEng = -3274.6729 KinEng = 616.4525 Temp = 285.6451 +PotEng = -3891.1254 E_bond = 1.7482 E_angle = 1.7069 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.0573 +E_coul = 27089.7416 E_long = -31665.3793 Press = -691.9540 +Volume = 11091.3491 +---------------- Step 485000 ----- CPU = 5270.6411 (sec) ---------------- +TotEng = -3370.3470 KinEng = 644.9884 Temp = 298.8678 +PotEng = -4015.3354 E_bond = 0.7480 E_angle = 2.7842 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1976 +E_coul = 26913.5489 E_long = -31668.6141 Press = -710.0505 +Volume = 10931.0493 +---------------- Step 490000 ----- CPU = 5325.4811 (sec) ---------------- +TotEng = -3326.1893 KinEng = 641.8742 Temp = 297.4247 +PotEng = -3968.0635 E_bond = 1.7690 E_angle = 1.0967 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.9522 +E_coul = 26912.1594 E_long = -31668.0406 Press = 467.1757 +Volume = 11059.3317 +---------------- Step 495000 ----- CPU = 5380.6625 (sec) ---------------- +TotEng = -3323.9051 KinEng = 633.1894 Temp = 293.4004 +PotEng = -3957.0945 E_bond = 1.4692 E_angle = 2.3043 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.7558 +E_coul = 26932.4150 E_long = -31665.0388 Press = 156.0522 +Volume = 11051.0015 adapt lambda = 0.75 q1 = -0.18 q2 = 0.045 ----------------- Step 500000 ----- CPU = 2713.0790 (sec) ---------------- -TotEng = -3319.7016 KinEng = 662.2073 Temp = 306.8465 -PotEng = -3981.9089 E_bond = 0.5507 E_angle = 1.9305 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4053 -E_coul = 26944.6490 E_long = -31696.4444 Press = 207.0579 -Volume = 10946.0005 ----------------- Step 505000 ----- CPU = 2738.8309 (sec) ---------------- -TotEng = -3260.3033 KinEng = 679.6695 Temp = 314.9379 -PotEng = -3939.9728 E_bond = 2.4868 E_angle = 0.5106 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.1612 -E_coul = 27002.9942 E_long = -31696.1255 Press = 501.5179 -Volume = 10785.1439 ----------------- Step 510000 ----- CPU = 2765.3059 (sec) ---------------- -TotEng = -3287.2293 KinEng = 660.7313 Temp = 306.1625 -PotEng = -3947.9606 E_bond = 0.9769 E_angle = 1.3043 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9271 -E_coul = 27015.5195 E_long = -31697.6884 Press = 324.7076 -Volume = 10696.6079 ----------------- Step 515000 ----- CPU = 2791.1283 (sec) ---------------- -TotEng = -3331.8478 KinEng = 676.2530 Temp = 313.3548 -PotEng = -4008.1008 E_bond = 2.0756 E_angle = 1.8035 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0214 -E_coul = 26935.0844 E_long = -31697.0857 Press = -37.1603 -Volume = 10885.1045 ----------------- Step 520000 ----- CPU = 2817.0201 (sec) ---------------- -TotEng = -3300.1154 KinEng = 660.9023 Temp = 306.2418 -PotEng = -3961.0177 E_bond = 1.2646 E_angle = 1.0446 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5368 -E_coul = 26954.3742 E_long = -31697.2380 Press = 430.1479 -Volume = 11080.0478 ----------------- Step 525000 ----- CPU = 2844.8141 (sec) ---------------- -TotEng = -3330.6155 KinEng = 640.1286 Temp = 296.6159 -PotEng = -3970.7442 E_bond = 0.8661 E_angle = 2.1870 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.8676 -E_coul = 26980.8170 E_long = -31697.4819 Press = -337.1684 -Volume = 11130.2111 ----------------- Step 530000 ----- CPU = 2872.5555 (sec) ---------------- -TotEng = -3286.4935 KinEng = 664.7684 Temp = 308.0332 -PotEng = -3951.2619 E_bond = 0.5712 E_angle = 1.2135 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0906 -E_coul = 26974.3880 E_long = -31695.5251 Press = 497.9143 -Volume = 11091.8396 ----------------- Step 535000 ----- CPU = 2899.8602 (sec) ---------------- -TotEng = -3283.7682 KinEng = 658.5636 Temp = 305.1581 -PotEng = -3942.3318 E_bond = 1.8519 E_angle = 2.0985 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5664 -E_coul = 27061.6751 E_long = -31699.5237 Press = -1001.2357 -Volume = 11006.3734 ----------------- Step 540000 ----- CPU = 2927.0656 (sec) ---------------- -TotEng = -3311.3096 KinEng = 677.0431 Temp = 313.7209 -PotEng = -3988.3527 E_bond = 1.2073 E_angle = 3.4420 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9881 -E_coul = 26971.7891 E_long = -31697.7791 Press = -447.8375 -Volume = 11071.8107 ----------------- Step 545000 ----- CPU = 2954.6826 (sec) ---------------- -TotEng = -3353.7934 KinEng = 615.3086 Temp = 285.1150 -PotEng = -3969.1020 E_bond = 1.5301 E_angle = 1.1897 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5437 -E_coul = 27016.5140 E_long = -31698.8795 Press = -826.3433 -Volume = 10909.8948 ----------------- Step 550000 ----- CPU = 2982.1374 (sec) ---------------- -TotEng = -3251.4687 KinEng = 663.1567 Temp = 307.2864 -PotEng = -3914.6254 E_bond = 1.0660 E_angle = 2.3139 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0021 -E_coul = 27039.1944 E_long = -31698.2018 Press = 310.7260 -Volume = 10970.9199 ----------------- Step 555000 ----- CPU = 3009.4498 (sec) ---------------- -TotEng = -3277.7880 KinEng = 671.9088 Temp = 311.3418 -PotEng = -3949.6968 E_bond = 1.8000 E_angle = 1.7733 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.5882 -E_coul = 26972.7890 E_long = -31692.6473 Press = 1278.0270 -Volume = 10782.3895 ----------------- Step 560000 ----- CPU = 3036.8619 (sec) ---------------- -TotEng = -3337.6602 KinEng = 621.0388 Temp = 287.7702 -PotEng = -3958.6990 E_bond = 0.1542 E_angle = 1.2319 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.0583 -E_coul = 26978.6809 E_long = -31695.8244 Press = -58.1022 -Volume = 11167.0071 ----------------- Step 565000 ----- CPU = 3064.8655 (sec) ---------------- -TotEng = -3320.8713 KinEng = 639.5843 Temp = 296.3636 -PotEng = -3960.4556 E_bond = 1.5682 E_angle = 1.5760 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0540 -E_coul = 26962.0989 E_long = -31698.7527 Press = 354.7496 -Volume = 10991.5456 ----------------- Step 570000 ----- CPU = 3092.2552 (sec) ---------------- -TotEng = -3283.5884 KinEng = 669.4225 Temp = 310.1898 -PotEng = -3953.0109 E_bond = 0.9776 E_angle = 0.5726 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0253 -E_coul = 26992.6480 E_long = -31698.2344 Press = 213.1690 -Volume = 11011.4297 ----------------- Step 575000 ----- CPU = 3120.0002 (sec) ---------------- -TotEng = -3282.6866 KinEng = 642.7868 Temp = 297.8476 -PotEng = -3925.4735 E_bond = 0.8055 E_angle = 3.8914 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3415 -E_coul = 27013.4399 E_long = -31696.9517 Press = 387.8683 -Volume = 10996.1508 ----------------- Step 580000 ----- CPU = 3147.9186 (sec) ---------------- -TotEng = -3306.5688 KinEng = 624.7193 Temp = 289.4757 -PotEng = -3931.2881 E_bond = 0.8176 E_angle = 2.0363 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2757 -E_coul = 27050.5309 E_long = -31699.9486 Press = -361.0969 -Volume = 11202.7077 ----------------- Step 585000 ----- CPU = 3175.3927 (sec) ---------------- -TotEng = -3259.3174 KinEng = 669.9141 Temp = 310.4175 -PotEng = -3929.2315 E_bond = 0.7810 E_angle = 2.2160 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8412 -E_coul = 27066.8772 E_long = -31693.9470 Press = -740.0161 -Volume = 11070.6616 ----------------- Step 590000 ----- CPU = 3202.7119 (sec) ---------------- -TotEng = -3293.9750 KinEng = 645.6611 Temp = 299.1795 -PotEng = -3939.6361 E_bond = 1.6028 E_angle = 0.5910 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0970 -E_coul = 26974.4425 E_long = -31695.3694 Press = 630.8082 -Volume = 10933.9243 ----------------- Step 595000 ----- CPU = 3230.0867 (sec) ---------------- -TotEng = -3280.9159 KinEng = 639.0575 Temp = 296.1195 -PotEng = -3919.9734 E_bond = 1.7545 E_angle = 1.4886 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3494 -E_coul = 27018.6068 E_long = -31696.1726 Press = 74.1736 -Volume = 11077.7513 +---------------- Step 500000 ----- CPU = 5428.3553 (sec) ---------------- +TotEng = -3346.9410 KinEng = 647.2998 Temp = 299.9388 +PotEng = -3994.2407 E_bond = 1.5422 E_angle = 2.9660 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5565 +E_coul = 26913.7500 E_long = -31664.0554 Press = -19.8046 +Volume = 10846.9729 +---------------- Step 505000 ----- CPU = 5474.9418 (sec) ---------------- +TotEng = -3350.3705 KinEng = 627.5256 Temp = 290.7760 +PotEng = -3977.8961 E_bond = 1.1860 E_angle = 1.9971 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.8740 +E_coul = 26910.8946 E_long = -31668.8479 Press = 92.2291 +Volume = 10972.7478 +---------------- Step 510000 ----- CPU = 5527.1213 (sec) ---------------- +TotEng = -3236.5258 KinEng = 673.4383 Temp = 312.0505 +PotEng = -3909.9641 E_bond = 1.8004 E_angle = 1.3550 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.3573 +E_coul = 26941.3496 E_long = -31662.8264 Press = 1417.9705 +Volume = 11078.1587 +---------------- Step 515000 ----- CPU = 5578.8146 (sec) ---------------- +TotEng = -3270.5906 KinEng = 669.8172 Temp = 310.3727 +PotEng = -3940.4079 E_bond = 0.6008 E_angle = 2.1946 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1315 +E_coul = 26978.0815 E_long = -31665.4163 Press = 615.1712 +Volume = 10920.4703 +---------------- Step 520000 ----- CPU = 5629.5183 (sec) ---------------- +TotEng = -3292.9978 KinEng = 657.0905 Temp = 304.4755 +PotEng = -3950.0883 E_bond = 1.6944 E_angle = 2.6631 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.2648 +E_coul = 26985.1720 E_long = -31665.8825 Press = -143.4431 +Volume = 10962.3170 +---------------- Step 525000 ----- CPU = 5684.4312 (sec) ---------------- +TotEng = -3293.7102 KinEng = 649.9827 Temp = 301.1819 +PotEng = -3943.6929 E_bond = 1.2451 E_angle = 2.1819 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7637 +E_coul = 26947.5775 E_long = -31665.4610 Press = 462.2283 +Volume = 11039.5792 +---------------- Step 530000 ----- CPU = 5739.4699 (sec) ---------------- +TotEng = -3311.8490 KinEng = 653.4276 Temp = 302.7782 +PotEng = -3965.2766 E_bond = 2.7811 E_angle = 2.3489 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4936 +E_coul = 26945.1977 E_long = -31664.0979 Press = 31.6098 +Volume = 11083.4627 +---------------- Step 535000 ----- CPU = 5794.8809 (sec) ---------------- +TotEng = -3353.7725 KinEng = 657.1180 Temp = 304.4882 +PotEng = -4010.8905 E_bond = 1.5063 E_angle = 1.5013 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1199 +E_coul = 26876.5176 E_long = -31665.5355 Press = -66.0955 +Volume = 11031.8394 +---------------- Step 540000 ----- CPU = 5849.8934 (sec) ---------------- +TotEng = -3364.4542 KinEng = 637.1863 Temp = 295.2525 +PotEng = -4001.6405 E_bond = 0.2327 E_angle = 4.1396 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 861.6320 +E_coul = 26796.8713 E_long = -31664.5161 Press = 1830.9664 +Volume = 10984.2866 +---------------- Step 545000 ----- CPU = 5904.4645 (sec) ---------------- +TotEng = -3312.0382 KinEng = 641.6934 Temp = 297.3409 +PotEng = -3953.7316 E_bond = 2.4834 E_angle = 1.2780 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.6233 +E_coul = 26960.7498 E_long = -31666.8660 Press = -216.7845 +Volume = 11218.4189 +---------------- Step 550000 ----- CPU = 5958.9673 (sec) ---------------- +TotEng = -3264.2544 KinEng = 650.0904 Temp = 301.2318 +PotEng = -3914.3448 E_bond = 1.9951 E_angle = 1.2793 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.7727 +E_coul = 27033.7588 E_long = -31665.1507 Press = -410.2072 +Volume = 11074.4802 +---------------- Step 555000 ----- CPU = 6014.4647 (sec) ---------------- +TotEng = -3268.1571 KinEng = 685.9355 Temp = 317.8414 +PotEng = -3954.0926 E_bond = 0.2439 E_angle = 0.8163 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.4395 +E_coul = 26995.4432 E_long = -31666.0355 Press = -672.2028 +Volume = 11136.3760 +---------------- Step 560000 ----- CPU = 6070.9174 (sec) ---------------- +TotEng = -3307.6925 KinEng = 626.2125 Temp = 290.1676 +PotEng = -3933.9050 E_bond = 2.0007 E_angle = 1.2689 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.6773 +E_coul = 27057.9140 E_long = -31665.7660 Press = -1271.6820 +Volume = 11123.8333 +---------------- Step 565000 ----- CPU = 6126.6265 (sec) ---------------- +TotEng = -3284.0848 KinEng = 667.6833 Temp = 309.3838 +PotEng = -3951.7681 E_bond = 0.6407 E_angle = 1.3517 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.4421 +E_coul = 27012.1508 E_long = -31665.3534 Press = -335.6264 +Volume = 10815.3495 +---------------- Step 570000 ----- CPU = 6182.3058 (sec) ---------------- +TotEng = -3310.2989 KinEng = 636.3926 Temp = 294.8847 +PotEng = -3946.6915 E_bond = 1.1423 E_angle = 0.6467 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1889 +E_coul = 26981.3688 E_long = -31665.0381 Press = -154.9040 +Volume = 11092.7774 +---------------- Step 575000 ----- CPU = 6237.2444 (sec) ---------------- +TotEng = -3313.5387 KinEng = 644.4556 Temp = 298.6208 +PotEng = -3957.9943 E_bond = 1.9977 E_angle = 1.7988 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.8112 +E_coul = 26906.7225 E_long = -31667.3244 Press = 1256.1790 +Volume = 10880.9202 +---------------- Step 580000 ----- CPU = 6292.8186 (sec) ---------------- +TotEng = -3327.1254 KinEng = 644.6287 Temp = 298.7010 +PotEng = -3971.7540 E_bond = 3.0313 E_angle = 1.3458 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7631 +E_coul = 26938.6236 E_long = -31664.5179 Press = -167.8054 +Volume = 11149.8298 +---------------- Step 585000 ----- CPU = 6345.0707 (sec) ---------------- +TotEng = -3252.9825 KinEng = 680.5921 Temp = 315.3654 +PotEng = -3933.5745 E_bond = 2.7948 E_angle = 1.7633 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.6628 +E_coul = 26934.6841 E_long = -31665.4795 Press = 1174.8384 +Volume = 10903.1426 +---------------- Step 590000 ----- CPU = 6399.9590 (sec) ---------------- +TotEng = -3301.2007 KinEng = 642.0381 Temp = 297.5007 +PotEng = -3943.2388 E_bond = 3.1860 E_angle = 1.5967 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2811 +E_coul = 26944.4435 E_long = -31664.7461 Press = 710.6074 +Volume = 10947.3068 +---------------- Step 595000 ----- CPU = 6456.4459 (sec) ---------------- +TotEng = -3287.4358 KinEng = 649.7662 Temp = 301.0816 +PotEng = -3937.2020 E_bond = 3.0508 E_angle = 1.3188 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0436 +E_coul = 26977.4067 E_long = -31666.0219 Press = -17.1168 +Volume = 10907.5550 adapt lambda = 0.7 q1 = -0.168 q2 = 0.042 ----------------- Step 600000 ----- CPU = 3257.5516 (sec) ---------------- -TotEng = -3286.7557 KinEng = 673.5752 Temp = 312.1140 -PotEng = -3960.3309 E_bond = 0.8551 E_angle = 1.5229 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.7113 -E_coul = 26928.3190 E_long = -31696.7391 Press = 1286.1393 -Volume = 10980.9960 ----------------- Step 605000 ----- CPU = 3283.4868 (sec) ---------------- -TotEng = -3283.7584 KinEng = 653.8057 Temp = 302.9534 -PotEng = -3937.5641 E_bond = 0.9593 E_angle = 1.3464 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1544 -E_coul = 27000.6133 E_long = -31695.6376 Press = 421.5802 -Volume = 10840.7329 ----------------- Step 610000 ----- CPU = 3308.9074 (sec) ---------------- -TotEng = -3366.7656 KinEng = 632.3441 Temp = 293.0088 -PotEng = -3999.1097 E_bond = 1.5934 E_angle = 1.2498 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5897 -E_coul = 26932.6108 E_long = -31694.1534 Press = 70.0111 -Volume = 10891.6713 ----------------- Step 615000 ----- CPU = 3335.0049 (sec) ---------------- -TotEng = -3323.1866 KinEng = 667.8655 Temp = 309.4683 -PotEng = -3991.0521 E_bond = 0.8031 E_angle = 1.9722 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.3085 -E_coul = 26991.8036 E_long = -31698.9394 Press = -765.6580 -Volume = 11008.5002 ----------------- Step 620000 ----- CPU = 3361.2946 (sec) ---------------- -TotEng = -3282.1232 KinEng = 637.8671 Temp = 295.5680 -PotEng = -3919.9904 E_bond = 2.0027 E_angle = 1.6630 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.6596 -E_coul = 27033.9645 E_long = -31697.2801 Press = 779.6495 -Volume = 10593.4508 ----------------- Step 625000 ----- CPU = 3388.6103 (sec) ---------------- -TotEng = -3336.3780 KinEng = 645.9420 Temp = 299.3096 -PotEng = -3982.3200 E_bond = 1.2579 E_angle = 0.8999 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1157 -E_coul = 26957.1922 E_long = -31696.7856 Press = 65.8139 -Volume = 10998.0327 ----------------- Step 630000 ----- CPU = 3415.8808 (sec) ---------------- -TotEng = -3280.5945 KinEng = 631.6570 Temp = 292.6904 -PotEng = -3912.2515 E_bond = 0.3270 E_angle = 1.6595 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9825 -E_coul = 27052.0286 E_long = -31695.2492 Press = -212.1891 -Volume = 11097.7487 ----------------- Step 635000 ----- CPU = 3443.0643 (sec) ---------------- -TotEng = -3314.5326 KinEng = 655.5008 Temp = 303.7388 -PotEng = -3970.0334 E_bond = 0.6726 E_angle = 1.7240 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 658.2658 -E_coul = 27067.1854 E_long = -31697.8811 Press = -1715.1464 -Volume = 10945.8249 ----------------- Step 640000 ----- CPU = 3470.6671 (sec) ---------------- -TotEng = -3319.7689 KinEng = 626.8453 Temp = 290.4608 -PotEng = -3946.6142 E_bond = 1.3442 E_angle = 1.9096 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2298 -E_coul = 26980.5607 E_long = -31696.6585 Press = 497.3238 -Volume = 11112.7744 ----------------- Step 645000 ----- CPU = 3498.0026 (sec) ---------------- -TotEng = -3271.5131 KinEng = 676.6897 Temp = 313.5571 -PotEng = -3948.2027 E_bond = 1.7611 E_angle = 0.7674 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5932 -E_coul = 26993.3967 E_long = -31692.7211 Press = 303.2085 -Volume = 10907.6033 ----------------- Step 650000 ----- CPU = 3525.6279 (sec) ---------------- -TotEng = -3352.0976 KinEng = 632.3797 Temp = 293.0253 -PotEng = -3984.4773 E_bond = 2.3127 E_angle = 2.0833 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.0669 -E_coul = 26993.7226 E_long = -31697.6629 Press = -986.8835 -Volume = 11145.3920 ----------------- Step 655000 ----- CPU = 3553.0480 (sec) ---------------- -TotEng = -3317.3159 KinEng = 673.3862 Temp = 312.0264 -PotEng = -3990.7021 E_bond = 0.3322 E_angle = 2.3344 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.7337 -E_coul = 26917.7234 E_long = -31694.8258 Press = 106.4784 -Volume = 11246.8534 ----------------- Step 660000 ----- CPU = 3580.5545 (sec) ---------------- -TotEng = -3358.6356 KinEng = 612.2230 Temp = 283.6853 -PotEng = -3970.8586 E_bond = 2.0466 E_angle = 3.3559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7563 -E_coul = 26963.7833 E_long = -31697.8008 Press = -239.1874 -Volume = 11125.2455 ----------------- Step 665000 ----- CPU = 3607.5422 (sec) ---------------- -TotEng = -3281.1286 KinEng = 665.6609 Temp = 308.4467 -PotEng = -3946.7895 E_bond = 1.3869 E_angle = 3.3384 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2274 -E_coul = 27024.6577 E_long = -31694.3998 Press = -482.2415 -Volume = 11013.3465 ----------------- Step 670000 ----- CPU = 3634.4827 (sec) ---------------- -TotEng = -3295.0012 KinEng = 628.4329 Temp = 291.1964 -PotEng = -3923.4341 E_bond = 1.0698 E_angle = 2.0100 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2812 -E_coul = 27040.6610 E_long = -31695.4561 Press = -380.7799 -Volume = 11169.1631 ----------------- Step 675000 ----- CPU = 3662.6365 (sec) ---------------- -TotEng = -3276.3480 KinEng = 663.2477 Temp = 307.3286 -PotEng = -3939.5958 E_bond = 0.8179 E_angle = 1.6618 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4019 -E_coul = 26984.1332 E_long = -31698.6106 Press = 642.5822 -Volume = 11009.7430 ----------------- Step 680000 ----- CPU = 3690.2744 (sec) ---------------- -TotEng = -3298.0899 KinEng = 622.0408 Temp = 288.2345 -PotEng = -3920.1307 E_bond = 1.7797 E_angle = 2.3703 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.7714 -E_coul = 27072.8336 E_long = -31695.8857 Press = -420.0144 -Volume = 10950.2352 ----------------- Step 685000 ----- CPU = 3717.6477 (sec) ---------------- -TotEng = -3268.4644 KinEng = 642.6689 Temp = 297.7930 -PotEng = -3911.1333 E_bond = 1.2132 E_angle = 0.7133 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2296 -E_coul = 27014.8411 E_long = -31697.1304 Press = 808.3071 -Volume = 10956.6940 ----------------- Step 690000 ----- CPU = 3744.9199 (sec) ---------------- -TotEng = -3330.4430 KinEng = 658.4575 Temp = 305.1089 -PotEng = -3988.9005 E_bond = 0.9855 E_angle = 3.3230 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4416 -E_coul = 26912.3387 E_long = -31697.9892 Press = 326.9942 -Volume = 11264.0041 ----------------- Step 695000 ----- CPU = 3772.2522 (sec) ---------------- -TotEng = -3325.3946 KinEng = 651.2336 Temp = 301.7616 -PotEng = -3976.6283 E_bond = 2.3379 E_angle = 1.3880 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.5773 -E_coul = 26919.2253 E_long = -31698.1568 Press = 556.8012 -Volume = 11054.3589 +---------------- Step 600000 ----- CPU = 6512.2461 (sec) ---------------- +TotEng = -3281.1810 KinEng = 663.9890 Temp = 307.6720 +PotEng = -3945.1700 E_bond = 0.2975 E_angle = 2.6069 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.1129 +E_coul = 26919.6032 E_long = -31666.7905 Press = 1250.3016 +Volume = 11083.0232 +---------------- Step 605000 ----- CPU = 6562.1219 (sec) ---------------- +TotEng = -3301.7978 KinEng = 665.3831 Temp = 308.3180 +PotEng = -3967.1809 E_bond = 0.9384 E_angle = 0.4353 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3219 +E_coul = 26995.8737 E_long = -31663.7502 Press = -1090.6992 +Volume = 11073.8516 +---------------- Step 610000 ----- CPU = 6612.9143 (sec) ---------------- +TotEng = -3322.1586 KinEng = 646.1141 Temp = 299.3894 +PotEng = -3968.2728 E_bond = 0.5806 E_angle = 1.1261 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9841 +E_coul = 26933.4332 E_long = -31667.3967 Press = 94.7401 +Volume = 11065.0994 +---------------- Step 615000 ----- CPU = 6664.4489 (sec) ---------------- +TotEng = -3217.8774 KinEng = 679.5400 Temp = 314.8779 +PotEng = -3897.4174 E_bond = 2.3625 E_angle = 1.3725 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3605 +E_coul = 27042.0275 E_long = -31665.5404 Press = 78.7259 +Volume = 10933.4873 +---------------- Step 620000 ----- CPU = 6715.7580 (sec) ---------------- +TotEng = -3268.9010 KinEng = 647.2512 Temp = 299.9162 +PotEng = -3916.1521 E_bond = 1.0027 E_angle = 1.1254 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.0170 +E_coul = 27048.8673 E_long = -31669.1646 Press = -676.2053 +Volume = 10971.0680 +---------------- Step 625000 ----- CPU = 6772.0632 (sec) ---------------- +TotEng = -3270.6632 KinEng = 664.3930 Temp = 307.8592 +PotEng = -3935.0562 E_bond = 0.5235 E_angle = 2.2611 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8157 +E_coul = 27005.0592 E_long = -31661.7158 Press = -416.1257 +Volume = 11080.0869 +---------------- Step 630000 ----- CPU = 6829.1157 (sec) ---------------- +TotEng = -3304.5075 KinEng = 677.3130 Temp = 313.8460 +PotEng = -3981.8205 E_bond = 1.4544 E_angle = 2.2067 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.8841 +E_coul = 26947.2499 E_long = -31664.6156 Press = -509.5949 +Volume = 10981.7115 +---------------- Step 635000 ----- CPU = 6885.2602 (sec) ---------------- +TotEng = -3276.5528 KinEng = 680.5910 Temp = 315.3649 +PotEng = -3957.1439 E_bond = 1.4066 E_angle = 1.5639 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6719 +E_coul = 26938.9140 E_long = -31666.7003 Press = 932.6063 +Volume = 10773.2345 +---------------- Step 640000 ----- CPU = 6939.0367 (sec) ---------------- +TotEng = -3309.2080 KinEng = 634.3162 Temp = 293.9226 +PotEng = -3943.5243 E_bond = 0.4766 E_angle = 1.6164 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.0390 +E_coul = 26944.8734 E_long = -31664.5297 Press = 903.1847 +Volume = 10995.9710 +---------------- Step 645000 ----- CPU = 6994.7440 (sec) ---------------- +TotEng = -3339.7806 KinEng = 671.1090 Temp = 310.9712 +PotEng = -4010.8896 E_bond = 1.0935 E_angle = 1.8462 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1138 +E_coul = 26880.9528 E_long = -31665.8960 Press = 285.3407 +Volume = 10962.1361 +---------------- Step 650000 ----- CPU = 7050.6552 (sec) ---------------- +TotEng = -3247.4698 KinEng = 688.5096 Temp = 319.0341 +PotEng = -3935.9794 E_bond = 0.1995 E_angle = 2.5301 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0837 +E_coul = 27000.2021 E_long = -31665.9948 Press = 315.1042 +Volume = 10671.3384 +---------------- Step 655000 ----- CPU = 7106.7767 (sec) ---------------- +TotEng = -3250.1446 KinEng = 653.6386 Temp = 302.8760 +PotEng = -3903.7831 E_bond = 1.4785 E_angle = 0.8982 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4442 +E_coul = 27008.5693 E_long = -31666.1734 Press = 468.9945 +Volume = 11169.1291 +---------------- Step 660000 ----- CPU = 7161.4451 (sec) ---------------- +TotEng = -3286.6978 KinEng = 639.4716 Temp = 296.3114 +PotEng = -3926.1694 E_bond = 1.6066 E_angle = 1.4800 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.1281 +E_coul = 26956.5271 E_long = -31666.9112 Press = 1310.9153 +Volume = 10932.3154 +---------------- Step 665000 ----- CPU = 7216.8842 (sec) ---------------- +TotEng = -3340.4525 KinEng = 635.2997 Temp = 294.3783 +PotEng = -3975.7522 E_bond = 0.9907 E_angle = 1.5672 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.7099 +E_coul = 26907.9773 E_long = -31663.9972 Press = 494.9100 +Volume = 11008.5980 +---------------- Step 670000 ----- CPU = 7270.7894 (sec) ---------------- +TotEng = -3292.4009 KinEng = 624.5926 Temp = 289.4169 +PotEng = -3916.9935 E_bond = 0.7176 E_angle = 1.9514 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.2142 +E_coul = 27010.9312 E_long = -31662.8079 Press = 142.4258 +Volume = 10975.9777 +---------------- Step 675000 ----- CPU = 7324.5935 (sec) ---------------- +TotEng = -3277.0129 KinEng = 634.4331 Temp = 293.9767 +PotEng = -3911.4460 E_bond = 1.6076 E_angle = 1.3051 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.7015 +E_coul = 27003.2567 E_long = -31661.3168 Press = 40.9110 +Volume = 11035.9337 +---------------- Step 680000 ----- CPU = 7379.3040 (sec) ---------------- +TotEng = -3378.1959 KinEng = 626.3944 Temp = 290.2518 +PotEng = -4004.5903 E_bond = 0.3180 E_angle = 0.9333 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8159 +E_coul = 26935.7783 E_long = -31667.4359 Press = -717.8344 +Volume = 10781.7947 +---------------- Step 685000 ----- CPU = 7434.4874 (sec) ---------------- +TotEng = -3277.7814 KinEng = 664.0430 Temp = 307.6971 +PotEng = -3941.8244 E_bond = 0.3277 E_angle = 0.5570 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.3954 +E_coul = 26960.9907 E_long = -31661.0952 Press = 492.7126 +Volume = 10885.1230 +---------------- Step 690000 ----- CPU = 7488.0867 (sec) ---------------- +TotEng = -3267.9027 KinEng = 639.8343 Temp = 296.4795 +PotEng = -3907.7369 E_bond = 1.3995 E_angle = 1.5297 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9625 +E_coul = 27009.2540 E_long = -31665.8827 Press = 504.4155 +Volume = 10961.1202 +---------------- Step 695000 ----- CPU = 7543.3450 (sec) ---------------- +TotEng = -3233.5878 KinEng = 663.3017 Temp = 307.3536 +PotEng = -3896.8895 E_bond = 2.0066 E_angle = 1.3472 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7038 +E_coul = 27018.8786 E_long = -31667.8256 Press = 203.0081 +Volume = 11366.4084 adapt lambda = 0.65 q1 = -0.156 q2 = 0.039 ----------------- Step 700000 ----- CPU = 3799.9698 (sec) ---------------- -TotEng = -3288.5793 KinEng = 635.8093 Temp = 294.6144 -PotEng = -3924.3886 E_bond = 0.5552 E_angle = 4.9859 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.6903 -E_coul = 27018.8816 E_long = -31696.5016 Press = 71.5096 -Volume = 11052.1157 ----------------- Step 705000 ----- CPU = 3825.4573 (sec) ---------------- -TotEng = -3344.1917 KinEng = 649.2507 Temp = 300.8427 -PotEng = -3993.4424 E_bond = 1.6624 E_angle = 3.0223 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.9483 -E_coul = 26887.4809 E_long = -31695.5563 Press = 779.9936 -Volume = 11014.2710 ----------------- Step 710000 ----- CPU = 3851.4950 (sec) ---------------- -TotEng = -3269.6560 KinEng = 650.9614 Temp = 301.6354 -PotEng = -3920.6174 E_bond = 0.5061 E_angle = 2.4603 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7124 -E_coul = 27065.2091 E_long = -31693.5054 Press = -327.4397 -Volume = 10781.9768 ----------------- Step 715000 ----- CPU = 3877.7027 (sec) ---------------- -TotEng = -3288.5112 KinEng = 660.8912 Temp = 306.2366 -PotEng = -3949.4024 E_bond = 0.4205 E_angle = 2.6574 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.6219 -E_coul = 27028.0560 E_long = -31696.1582 Press = -775.7687 -Volume = 11339.3919 ----------------- Step 720000 ----- CPU = 3903.5553 (sec) ---------------- -TotEng = -3341.2437 KinEng = 658.8628 Temp = 305.2967 -PotEng = -4000.1066 E_bond = 1.7683 E_angle = 2.4952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2992 -E_coul = 26932.1676 E_long = -31694.8368 Press = -161.0121 -Volume = 10962.8407 ----------------- Step 725000 ----- CPU = 3930.7256 (sec) ---------------- -TotEng = -3311.6543 KinEng = 628.7296 Temp = 291.3339 -PotEng = -3940.3839 E_bond = 1.8277 E_angle = 1.5407 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1159 -E_coul = 26995.6372 E_long = -31695.5054 Press = 229.3290 -Volume = 11162.7128 ----------------- Step 730000 ----- CPU = 3958.7239 (sec) ---------------- -TotEng = -3338.2434 KinEng = 634.0390 Temp = 293.7941 -PotEng = -3972.2824 E_bond = 0.7059 E_angle = 3.7185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.0949 -E_coul = 26996.5515 E_long = -31696.3532 Press = -709.8180 -Volume = 11037.0003 ----------------- Step 735000 ----- CPU = 3986.0359 (sec) ---------------- -TotEng = -3289.6210 KinEng = 672.1766 Temp = 311.4659 -PotEng = -3961.7976 E_bond = 1.2229 E_angle = 2.9072 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5196 -E_coul = 26965.8978 E_long = -31696.3451 Press = 407.4248 -Volume = 10913.0841 ----------------- Step 740000 ----- CPU = 4013.4834 (sec) ---------------- -TotEng = -3313.7001 KinEng = 639.5373 Temp = 296.3419 -PotEng = -3953.2374 E_bond = 3.1088 E_angle = 1.9351 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2480 -E_coul = 26980.1792 E_long = -31696.7085 Press = 401.3674 -Volume = 10968.0286 ----------------- Step 745000 ----- CPU = 4040.8006 (sec) ---------------- -TotEng = -3280.4813 KinEng = 655.6999 Temp = 303.8311 -PotEng = -3936.1812 E_bond = 2.1691 E_angle = 1.7080 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7674 -E_coul = 26989.9009 E_long = -31692.7266 Press = 517.1966 -Volume = 10913.6924 ----------------- Step 750000 ----- CPU = 4068.2321 (sec) ---------------- -TotEng = -3352.7051 KinEng = 635.8785 Temp = 294.6465 -PotEng = -3988.5836 E_bond = 2.0759 E_angle = 3.6742 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.6886 -E_coul = 26891.9003 E_long = -31696.9227 Press = 950.4682 -Volume = 11004.4252 ----------------- Step 755000 ----- CPU = 4096.4055 (sec) ---------------- -TotEng = -3306.2564 KinEng = 666.7237 Temp = 308.9392 -PotEng = -3972.9801 E_bond = 2.1891 E_angle = 2.1114 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.7083 -E_coul = 26950.4019 E_long = -31694.3908 Press = 1057.5569 -Volume = 10654.0804 ----------------- Step 760000 ----- CPU = 4124.3585 (sec) ---------------- -TotEng = -3337.0546 KinEng = 655.8825 Temp = 303.9157 -PotEng = -3992.9371 E_bond = 1.3200 E_angle = 1.3829 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5964 -E_coul = 26993.8781 E_long = -31694.1145 Press = -857.1421 -Volume = 10834.6402 ----------------- Step 765000 ----- CPU = 4151.7020 (sec) ---------------- -TotEng = -3400.1961 KinEng = 604.5937 Temp = 280.1501 -PotEng = -4004.7898 E_bond = 0.3957 E_angle = 1.6042 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.2570 -E_coul = 26891.1516 E_long = -31696.1984 Press = 641.8381 -Volume = 10857.5803 ----------------- Step 770000 ----- CPU = 4179.2232 (sec) ---------------- -TotEng = -3350.8602 KinEng = 617.3569 Temp = 286.0641 -PotEng = -3968.2171 E_bond = 1.2583 E_angle = 1.2214 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4811 -E_coul = 26968.9555 E_long = -31694.1334 Press = 297.4269 -Volume = 10856.9968 ----------------- Step 775000 ----- CPU = 4207.1601 (sec) ---------------- -TotEng = -3361.0646 KinEng = 624.2634 Temp = 289.2644 -PotEng = -3985.3280 E_bond = 1.3450 E_angle = 2.2580 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4128 -E_coul = 26956.4562 E_long = -31696.8000 Press = -3.7759 -Volume = 10901.2024 ----------------- Step 780000 ----- CPU = 4234.9411 (sec) ---------------- -TotEng = -3374.2917 KinEng = 606.1081 Temp = 280.8518 -PotEng = -3980.3998 E_bond = 2.4530 E_angle = 0.5237 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8216 -E_coul = 26957.5402 E_long = -31694.7383 Press = 265.2023 -Volume = 10862.5987 ----------------- Step 785000 ----- CPU = 4262.7893 (sec) ---------------- -TotEng = -3358.1140 KinEng = 614.2647 Temp = 284.6313 -PotEng = -3972.3787 E_bond = 0.1975 E_angle = 1.2500 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.1718 -E_coul = 26913.2141 E_long = -31699.2121 Press = 933.9179 -Volume = 11203.1131 ----------------- Step 790000 ----- CPU = 4289.8632 (sec) ---------------- -TotEng = -3258.5200 KinEng = 664.5478 Temp = 307.9309 -PotEng = -3923.0678 E_bond = 0.4689 E_angle = 1.3421 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.1048 -E_coul = 27019.2802 E_long = -31695.2638 Press = 148.3227 -Volume = 11158.1035 ----------------- Step 795000 ----- CPU = 4317.3108 (sec) ---------------- -TotEng = -3281.0787 KinEng = 676.5769 Temp = 313.5049 -PotEng = -3957.6556 E_bond = 0.3541 E_angle = 1.7465 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7517 -E_coul = 27018.3164 E_long = -31694.8243 Press = -861.2890 -Volume = 11145.1045 +---------------- Step 700000 ----- CPU = 7599.5226 (sec) ---------------- +TotEng = -3341.3615 KinEng = 657.4687 Temp = 304.6507 +PotEng = -3998.8302 E_bond = 1.2327 E_angle = 2.5924 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4811 +E_coul = 26926.3194 E_long = -31667.4557 Press = -722.9886 +Volume = 11205.2253 +---------------- Step 705000 ----- CPU = 7650.6264 (sec) ---------------- +TotEng = -3286.3322 KinEng = 655.3005 Temp = 303.6460 +PotEng = -3941.6327 E_bond = 3.0706 E_angle = 3.9854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1254 +E_coul = 26968.3189 E_long = -31666.1330 Press = 67.3075 +Volume = 10950.6639 +---------------- Step 710000 ----- CPU = 7703.1145 (sec) ---------------- +TotEng = -3275.0381 KinEng = 680.7992 Temp = 315.4614 +PotEng = -3955.8373 E_bond = 1.5341 E_angle = 2.5603 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6282 +E_coul = 26942.3419 E_long = -31665.9019 Press = 270.6248 +Volume = 10918.5036 +---------------- Step 715000 ----- CPU = 7755.8071 (sec) ---------------- +TotEng = -3352.1289 KinEng = 625.1856 Temp = 289.6917 +PotEng = -3977.3145 E_bond = 2.2417 E_angle = 1.5897 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8584 +E_coul = 26935.6216 E_long = -31663.6259 Press = -12.8214 +Volume = 11038.4748 +---------------- Step 720000 ----- CPU = 7805.6824 (sec) ---------------- +TotEng = -3295.9304 KinEng = 634.8142 Temp = 294.1533 +PotEng = -3930.7445 E_bond = 2.4933 E_angle = 1.2020 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2563 +E_coul = 27016.8503 E_long = -31668.5463 Press = -776.1316 +Volume = 11078.5788 +---------------- Step 725000 ----- CPU = 7860.6504 (sec) ---------------- +TotEng = -3316.4107 KinEng = 657.9574 Temp = 304.8772 +PotEng = -3974.3681 E_bond = 1.5108 E_angle = 1.7364 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.7176 +E_coul = 26917.5659 E_long = -31663.8988 Press = 651.5028 +Volume = 10746.3663 +---------------- Step 730000 ----- CPU = 7916.0024 (sec) ---------------- +TotEng = -3281.3780 KinEng = 641.5781 Temp = 297.2875 +PotEng = -3922.9562 E_bond = 2.6545 E_angle = 0.6376 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1149 +E_coul = 27017.5235 E_long = -31664.8867 Press = -942.9722 +Volume = 11381.5305 +---------------- Step 735000 ----- CPU = 7972.1724 (sec) ---------------- +TotEng = -3340.8771 KinEng = 632.8913 Temp = 293.2623 +PotEng = -3973.7684 E_bond = 0.8429 E_angle = 3.2223 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8364 +E_coul = 26937.5723 E_long = -31661.2423 Press = -166.9148 +Volume = 11014.4418 +---------------- Step 740000 ----- CPU = 8026.6290 (sec) ---------------- +TotEng = -3357.1725 KinEng = 602.2543 Temp = 279.0661 +PotEng = -3959.4268 E_bond = 1.7437 E_angle = 1.8999 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.9336 +E_coul = 27007.8845 E_long = -31662.8884 Press = -942.7668 +Volume = 11028.1554 +---------------- Step 745000 ----- CPU = 8082.1550 (sec) ---------------- +TotEng = -3321.2580 KinEng = 630.6830 Temp = 292.2391 +PotEng = -3951.9410 E_bond = 0.5055 E_angle = 1.7107 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4973 +E_coul = 26968.5063 E_long = -31667.1608 Press = 1.3819 +Volume = 10961.6902 +---------------- Step 750000 ----- CPU = 8136.8757 (sec) ---------------- +TotEng = -3308.7212 KinEng = 624.6213 Temp = 289.4302 +PotEng = -3933.3424 E_bond = 1.2691 E_angle = 1.4768 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7622 +E_coul = 26980.7850 E_long = -31664.6355 Press = 225.2618 +Volume = 11014.2898 +---------------- Step 755000 ----- CPU = 8191.4027 (sec) ---------------- +TotEng = -3297.6001 KinEng = 661.6274 Temp = 306.5777 +PotEng = -3959.2275 E_bond = 0.6912 E_angle = 1.6591 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.4524 +E_coul = 27029.0871 E_long = -31666.1172 Press = -1316.9287 +Volume = 10880.5904 +---------------- Step 760000 ----- CPU = 8247.0923 (sec) ---------------- +TotEng = -3273.9792 KinEng = 658.3236 Temp = 305.0469 +PotEng = -3932.3028 E_bond = 1.8784 E_angle = 2.8019 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4884 +E_coul = 27018.5257 E_long = -31667.9971 Press = -764.0814 +Volume = 11195.2645 +---------------- Step 765000 ----- CPU = 8302.7638 (sec) ---------------- +TotEng = -3343.6495 KinEng = 630.7877 Temp = 292.2876 +PotEng = -3974.4372 E_bond = 0.4783 E_angle = 1.7319 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5462 +E_coul = 26917.2512 E_long = -31665.4448 Press = 661.1479 +Volume = 10694.7646 +---------------- Step 770000 ----- CPU = 8357.6932 (sec) ---------------- +TotEng = -3373.6751 KinEng = 624.7310 Temp = 289.4811 +PotEng = -3998.4061 E_bond = 1.1408 E_angle = 1.4762 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2932 +E_coul = 26949.8129 E_long = -31664.1292 Press = -1478.4242 +Volume = 11136.1946 +---------------- Step 775000 ----- CPU = 8412.5064 (sec) ---------------- +TotEng = -3322.4203 KinEng = 674.0253 Temp = 312.3226 +PotEng = -3996.4457 E_bond = 1.5074 E_angle = 1.7884 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1616 +E_coul = 26925.9080 E_long = -31667.8110 Press = -324.3180 +Volume = 10932.4591 +---------------- Step 780000 ----- CPU = 8468.5087 (sec) ---------------- +TotEng = -3327.5812 KinEng = 613.4575 Temp = 284.2573 +PotEng = -3941.0387 E_bond = 2.7417 E_angle = 1.2144 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8372 +E_coul = 26987.0820 E_long = -31666.9140 Press = -122.1460 +Volume = 11104.3855 +---------------- Step 785000 ----- CPU = 8524.2354 (sec) ---------------- +TotEng = -3272.2359 KinEng = 639.2679 Temp = 296.2170 +PotEng = -3911.5039 E_bond = 1.1189 E_angle = 2.2312 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8759 +E_coul = 27045.8826 E_long = -31666.6124 Press = 26.6112 +Volume = 10801.1004 +---------------- Step 790000 ----- CPU = 8578.5330 (sec) ---------------- +TotEng = -3340.7739 KinEng = 632.2020 Temp = 292.9429 +PotEng = -3972.9759 E_bond = 1.6833 E_angle = 2.3685 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9162 +E_coul = 26969.3372 E_long = -31665.2811 Press = -502.1868 +Volume = 10906.1391 +---------------- Step 795000 ----- CPU = 8633.9278 (sec) ---------------- +TotEng = -3292.4294 KinEng = 636.3864 Temp = 294.8818 +PotEng = -3928.8159 E_bond = 1.0089 E_angle = 2.3857 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6651 +E_coul = 27010.3918 E_long = -31667.2673 Press = -27.6600 +Volume = 10881.1156 adapt lambda = 0.6 q1 = -0.144 q2 = 0.036 ----------------- Step 800000 ----- CPU = 4345.0384 (sec) ---------------- -TotEng = -3336.2824 KinEng = 643.2815 Temp = 298.0768 -PotEng = -3979.5639 E_bond = 1.2605 E_angle = 1.6899 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3939 -E_coul = 26951.2911 E_long = -31696.1994 Press = 502.7766 -Volume = 10811.0653 ----------------- Step 805000 ----- CPU = 4371.1398 (sec) ---------------- -TotEng = -3300.1895 KinEng = 672.6202 Temp = 311.6715 -PotEng = -3972.8097 E_bond = 0.9570 E_angle = 1.3213 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.9901 -E_coul = 26941.8238 E_long = -31694.9018 Press = 549.6916 -Volume = 11008.3494 ----------------- Step 810000 ----- CPU = 4396.4437 (sec) ---------------- -TotEng = -3299.7519 KinEng = 665.7491 Temp = 308.4876 -PotEng = -3965.5010 E_bond = 1.0042 E_angle = 1.7856 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4246 -E_coul = 26972.2428 E_long = -31695.9581 Press = 91.6614 -Volume = 11053.3374 ----------------- Step 815000 ----- CPU = 4421.5488 (sec) ---------------- -TotEng = -3293.5422 KinEng = 662.9807 Temp = 307.2048 -PotEng = -3956.5229 E_bond = 1.9925 E_angle = 1.6531 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6662 -E_coul = 27001.5071 E_long = -31696.3418 Press = -595.9048 -Volume = 11215.8040 ----------------- Step 820000 ----- CPU = 4447.1064 (sec) ---------------- -TotEng = -3233.1271 KinEng = 681.2027 Temp = 315.6483 -PotEng = -3914.3298 E_bond = 0.7782 E_angle = 2.0051 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7468 -E_coul = 27059.2001 E_long = -31694.0600 Press = -146.3384 -Volume = 10889.4404 ----------------- Step 825000 ----- CPU = 4475.3283 (sec) ---------------- -TotEng = -3260.3312 KinEng = 662.8299 Temp = 307.1350 -PotEng = -3923.1612 E_bond = 0.7682 E_angle = 1.9354 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.5658 -E_coul = 27046.7824 E_long = -31695.2129 Press = 161.3802 -Volume = 10800.3475 ----------------- Step 830000 ----- CPU = 4502.6951 (sec) ---------------- -TotEng = -3307.4545 KinEng = 638.6755 Temp = 295.9425 -PotEng = -3946.1300 E_bond = 0.8319 E_angle = 1.6169 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9757 -E_coul = 27000.4327 E_long = -31695.9871 Press = -238.7388 -Volume = 11104.3415 ----------------- Step 835000 ----- CPU = 4530.2172 (sec) ---------------- -TotEng = -3336.5643 KinEng = 642.1350 Temp = 297.5455 -PotEng = -3978.6993 E_bond = 0.3253 E_angle = 1.2003 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7111 -E_coul = 26917.8657 E_long = -31694.8018 Press = 1182.8943 -Volume = 10791.7495 ----------------- Step 840000 ----- CPU = 4558.0869 (sec) ---------------- -TotEng = -3327.6869 KinEng = 619.5112 Temp = 287.0624 -PotEng = -3947.1981 E_bond = 1.2011 E_angle = 1.9038 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.5719 -E_coul = 27026.8654 E_long = -31693.7403 Press = -751.9425 -Volume = 11095.8942 ----------------- Step 845000 ----- CPU = 4585.6327 (sec) ---------------- -TotEng = -3337.3124 KinEng = 643.0616 Temp = 297.9749 -PotEng = -3980.3740 E_bond = 1.6343 E_angle = 2.2284 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0550 -E_coul = 26963.4720 E_long = -31694.7637 Press = 141.4922 -Volume = 10688.1094 ----------------- Step 850000 ----- CPU = 4613.1314 (sec) ---------------- -TotEng = -3276.4025 KinEng = 647.3447 Temp = 299.9596 -PotEng = -3923.7472 E_bond = 0.3566 E_angle = 1.7346 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.1900 -E_coul = 27052.3778 E_long = -31693.4063 Press = -490.7275 -Volume = 11153.1257 ----------------- Step 855000 ----- CPU = 4641.0584 (sec) ---------------- -TotEng = -3340.3328 KinEng = 631.4017 Temp = 292.5721 -PotEng = -3971.7345 E_bond = 0.9481 E_angle = 2.8112 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.3134 -E_coul = 26995.2121 E_long = -31695.0193 Press = -644.9582 -Volume = 11078.5991 ----------------- Step 860000 ----- CPU = 4669.2265 (sec) ---------------- -TotEng = -3356.8111 KinEng = 604.3476 Temp = 280.0360 -PotEng = -3961.1586 E_bond = 0.8874 E_angle = 2.2071 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3946 -E_coul = 27018.5057 E_long = -31699.1534 Press = -518.2708 -Volume = 10847.6844 ----------------- Step 865000 ----- CPU = 4696.8535 (sec) ---------------- -TotEng = -3336.2457 KinEng = 641.8125 Temp = 297.3961 -PotEng = -3978.0582 E_bond = 0.5182 E_angle = 2.4374 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2924 -E_coul = 26938.7115 E_long = -31695.0176 Press = 691.2574 -Volume = 10864.8508 ----------------- Step 870000 ----- CPU = 4724.2122 (sec) ---------------- -TotEng = -3287.6912 KinEng = 655.5411 Temp = 303.7575 -PotEng = -3943.2324 E_bond = 1.2653 E_angle = 2.2389 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8111 -E_coul = 26983.7331 E_long = -31696.2808 Press = 602.2266 -Volume = 10952.3684 ----------------- Step 875000 ----- CPU = 4751.8166 (sec) ---------------- -TotEng = -3302.6988 KinEng = 634.6543 Temp = 294.0792 -PotEng = -3937.3531 E_bond = 1.1109 E_angle = 1.9110 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9282 -E_coul = 27020.6188 E_long = -31693.9219 Press = -483.3578 -Volume = 11119.6363 ----------------- Step 880000 ----- CPU = 4779.5497 (sec) ---------------- -TotEng = -3301.8949 KinEng = 646.5954 Temp = 299.6124 -PotEng = -3948.4903 E_bond = 1.0064 E_angle = 0.6885 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.0609 -E_coul = 27018.4285 E_long = -31697.6746 Press = -140.7106 -Volume = 10964.6585 ----------------- Step 885000 ----- CPU = 4807.2673 (sec) ---------------- -TotEng = -3331.2164 KinEng = 639.9109 Temp = 296.5150 -PotEng = -3971.1274 E_bond = 0.2985 E_angle = 1.9349 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4527 -E_coul = 26952.0329 E_long = -31692.8464 Press = 186.7991 -Volume = 11106.7627 ----------------- Step 890000 ----- CPU = 4834.9897 (sec) ---------------- -TotEng = -3266.5429 KinEng = 673.0280 Temp = 311.8604 -PotEng = -3939.5709 E_bond = 0.8094 E_angle = 0.5100 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.4430 -E_coul = 27071.3907 E_long = -31694.7239 Press = -1261.4741 -Volume = 10981.3405 ----------------- Step 895000 ----- CPU = 4863.1078 (sec) ---------------- -TotEng = -3226.5789 KinEng = 701.4012 Temp = 325.0077 -PotEng = -3927.9802 E_bond = 0.6393 E_angle = 2.4529 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4506 -E_coul = 26971.2703 E_long = -31694.7933 Press = 1386.0314 -Volume = 10977.0769 +---------------- Step 800000 ----- CPU = 8687.7257 (sec) ---------------- +TotEng = -3317.6578 KinEng = 660.3748 Temp = 305.9973 +PotEng = -3978.0326 E_bond = 0.8814 E_angle = 1.2672 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1933 +E_coul = 26926.1701 E_long = -31662.5446 Press = -34.5131 +Volume = 11205.6682 +---------------- Step 805000 ----- CPU = 8733.2973 (sec) ---------------- +TotEng = -3332.9215 KinEng = 679.3490 Temp = 314.7894 +PotEng = -4012.2705 E_bond = 2.1048 E_angle = 1.8758 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.0423 +E_coul = 26852.6233 E_long = -31665.9167 Press = 571.1158 +Volume = 11003.4667 +---------------- Step 810000 ----- CPU = 8778.8590 (sec) ---------------- +TotEng = -3266.2801 KinEng = 638.1016 Temp = 295.6766 +PotEng = -3904.3817 E_bond = 2.0581 E_angle = 1.5721 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.0435 +E_coul = 27033.0674 E_long = -31665.1229 Press = 111.3253 +Volume = 10980.8448 +---------------- Step 815000 ----- CPU = 8824.6049 (sec) ---------------- +TotEng = -3253.0459 KinEng = 641.3505 Temp = 297.1821 +PotEng = -3894.3964 E_bond = 1.3611 E_angle = 1.1607 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7104 +E_coul = 27049.9738 E_long = -31667.6024 Press = -204.7702 +Volume = 11051.9439 +---------------- Step 820000 ----- CPU = 8871.9803 (sec) ---------------- +TotEng = -3289.5621 KinEng = 644.2179 Temp = 298.5107 +PotEng = -3933.7800 E_bond = 1.1378 E_angle = 1.5599 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.5496 +E_coul = 27034.4111 E_long = -31665.4384 Press = -788.4690 +Volume = 10849.2737 +---------------- Step 825000 ----- CPU = 8926.5271 (sec) ---------------- +TotEng = -3286.0739 KinEng = 649.4819 Temp = 300.9499 +PotEng = -3935.5558 E_bond = 1.7179 E_angle = 0.8364 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7501 +E_coul = 27006.7819 E_long = -31665.6420 Press = -241.9896 +Volume = 10940.3191 +---------------- Step 830000 ----- CPU = 8982.5758 (sec) ---------------- +TotEng = -3311.7237 KinEng = 647.4047 Temp = 299.9874 +PotEng = -3959.1284 E_bond = 1.6569 E_angle = 1.6319 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7823 +E_coul = 26943.3392 E_long = -31660.5387 Press = 422.2343 +Volume = 10879.2403 +---------------- Step 835000 ----- CPU = 9039.9287 (sec) ---------------- +TotEng = -3280.9665 KinEng = 640.5733 Temp = 296.8219 +PotEng = -3921.5399 E_bond = 0.1819 E_angle = 1.5042 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.6329 +E_coul = 26974.7181 E_long = -31662.5769 Press = 575.6034 +Volume = 11105.6055 +---------------- Step 840000 ----- CPU = 9093.3960 (sec) ---------------- +TotEng = -3365.6445 KinEng = 634.5896 Temp = 294.0493 +PotEng = -4000.2341 E_bond = 2.0537 E_angle = 1.7711 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6895 +E_coul = 26889.0376 E_long = -31666.7860 Press = -41.2181 +Volume = 10982.1800 +---------------- Step 845000 ----- CPU = 9149.2659 (sec) ---------------- +TotEng = -3348.6792 KinEng = 629.5405 Temp = 291.7097 +PotEng = -3978.2197 E_bond = 1.7623 E_angle = 0.9769 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5142 +E_coul = 26942.7725 E_long = -31667.2455 Press = -291.4493 +Volume = 10884.9279 +---------------- Step 850000 ----- CPU = 9205.0979 (sec) ---------------- +TotEng = -3326.2737 KinEng = 631.7493 Temp = 292.7331 +PotEng = -3958.0230 E_bond = 1.4359 E_angle = 0.9611 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6207 +E_coul = 26971.2415 E_long = -31665.2822 Press = -477.1957 +Volume = 11046.1679 +---------------- Step 855000 ----- CPU = 9261.9189 (sec) ---------------- +TotEng = -3191.1594 KinEng = 682.8334 Temp = 316.4039 +PotEng = -3873.9927 E_bond = 3.5211 E_angle = 2.3278 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 662.3270 +E_coul = 27120.3070 E_long = -31662.4756 Press = -1082.1975 +Volume = 11008.8591 +---------------- Step 860000 ----- CPU = 9310.1455 (sec) ---------------- +TotEng = -3365.4292 KinEng = 612.8183 Temp = 283.9611 +PotEng = -3978.2475 E_bond = 2.1418 E_angle = 2.9215 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2016 +E_coul = 26960.6095 E_long = -31665.1221 Press = -708.9923 +Volume = 10912.1950 +---------------- Step 865000 ----- CPU = 9360.9632 (sec) ---------------- +TotEng = -3249.8917 KinEng = 671.3411 Temp = 311.0788 +PotEng = -3921.2328 E_bond = 1.2789 E_angle = 1.5003 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.4725 +E_coul = 26972.5818 E_long = -31666.0664 Press = 766.6021 +Volume = 11089.4063 +---------------- Step 870000 ----- CPU = 9411.6496 (sec) ---------------- +TotEng = -3389.0156 KinEng = 649.8172 Temp = 301.1053 +PotEng = -4038.8328 E_bond = 1.2357 E_angle = 3.2640 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.9974 +E_coul = 26905.8526 E_long = -31665.1825 Press = -1366.3415 +Volume = 11028.6466 +---------------- Step 875000 ----- CPU = 9459.4141 (sec) ---------------- +TotEng = -3237.7195 KinEng = 665.3453 Temp = 308.3005 +PotEng = -3903.0649 E_bond = 0.1543 E_angle = 4.0153 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1502 +E_coul = 27035.7109 E_long = -31664.0956 Press = 165.2728 +Volume = 10882.7358 +---------------- Step 880000 ----- CPU = 9509.4305 (sec) ---------------- +TotEng = -3256.2489 KinEng = 660.8910 Temp = 306.2365 +PotEng = -3917.1400 E_bond = 1.6521 E_angle = 2.2044 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6439 +E_coul = 26996.0627 E_long = -31662.7030 Press = 690.4516 +Volume = 10796.1124 +---------------- Step 885000 ----- CPU = 9558.8052 (sec) ---------------- +TotEng = -3308.4596 KinEng = 675.9544 Temp = 313.2164 +PotEng = -3984.4140 E_bond = 1.8448 E_angle = 1.9232 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0000 +E_coul = 26936.3344 E_long = -31665.5164 Press = -362.2359 +Volume = 10985.6408 +---------------- Step 890000 ----- CPU = 9612.0717 (sec) ---------------- +TotEng = -3332.5245 KinEng = 626.1488 Temp = 290.1381 +PotEng = -3958.6733 E_bond = 1.0339 E_angle = 1.3177 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2218 +E_coul = 26981.6464 E_long = -31664.8931 Press = -637.8010 +Volume = 11080.9981 +---------------- Step 895000 ----- CPU = 9661.7570 (sec) ---------------- +TotEng = -3272.6303 KinEng = 680.5626 Temp = 315.3517 +PotEng = -3953.1928 E_bond = 1.2806 E_angle = 0.7942 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.3625 +E_coul = 26995.7713 E_long = -31665.4014 Press = -371.9193 +Volume = 10841.4869 adapt lambda = 0.55 q1 = -0.132 q2 = 0.033 ----------------- Step 900000 ----- CPU = 4890.7673 (sec) ---------------- -TotEng = -3312.1936 KinEng = 626.0833 Temp = 290.1077 -PotEng = -3938.2769 E_bond = 1.0771 E_angle = 1.2333 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6329 -E_coul = 27006.8881 E_long = -31693.1084 Press = 235.4017 -Volume = 10879.3495 ----------------- Step 905000 ----- CPU = 4916.7764 (sec) ---------------- -TotEng = -3269.5724 KinEng = 647.4385 Temp = 300.0031 -PotEng = -3917.0109 E_bond = 0.3909 E_angle = 1.2848 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.3629 -E_coul = 27018.1343 E_long = -31696.1838 Press = 835.7695 -Volume = 10836.0582 ----------------- Step 910000 ----- CPU = 4942.7826 (sec) ---------------- -TotEng = -3259.7098 KinEng = 619.8806 Temp = 287.2336 -PotEng = -3879.5904 E_bond = 1.1693 E_angle = 0.9127 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.7481 -E_coul = 27105.0203 E_long = -31694.4408 Press = -267.7404 -Volume = 10986.2906 ----------------- Step 915000 ----- CPU = 4968.8374 (sec) ---------------- -TotEng = -3341.9220 KinEng = 658.8574 Temp = 305.2942 -PotEng = -4000.7794 E_bond = 1.4726 E_angle = 0.8096 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7065 -E_coul = 26903.0517 E_long = -31691.8198 Press = 687.5198 -Volume = 10886.2840 ----------------- Step 920000 ----- CPU = 4994.7148 (sec) ---------------- -TotEng = -3314.5066 KinEng = 656.7345 Temp = 304.3105 -PotEng = -3971.2411 E_bond = 0.6578 E_angle = 1.4449 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.6482 -E_coul = 26945.6965 E_long = -31694.6885 Press = 630.1847 -Volume = 10869.9866 ----------------- Step 925000 ----- CPU = 5022.3581 (sec) ---------------- -TotEng = -3288.4747 KinEng = 665.8206 Temp = 308.5207 -PotEng = -3954.2953 E_bond = 1.0554 E_angle = 0.7692 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.8217 -E_coul = 27029.4972 E_long = -31697.4388 Press = -809.0469 -Volume = 11120.1189 ----------------- Step 930000 ----- CPU = 5049.7078 (sec) ---------------- -TotEng = -3352.6639 KinEng = 627.0933 Temp = 290.5757 -PotEng = -3979.7572 E_bond = 0.4325 E_angle = 0.4331 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.8530 -E_coul = 26925.6212 E_long = -31694.0970 Press = 863.2074 -Volume = 10927.3009 ----------------- Step 935000 ----- CPU = 5077.2422 (sec) ---------------- -TotEng = -3280.7395 KinEng = 679.4103 Temp = 314.8178 -PotEng = -3960.1499 E_bond = 1.1599 E_angle = 0.6663 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7681 -E_coul = 26977.6971 E_long = -31694.4413 Press = 161.1885 -Volume = 11115.0598 ----------------- Step 940000 ----- CPU = 5104.4391 (sec) ---------------- -TotEng = -3300.4970 KinEng = 630.9986 Temp = 292.3853 -PotEng = -3931.4956 E_bond = 0.8688 E_angle = 1.1137 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7836 -E_coul = 27033.2681 E_long = -31693.5298 Press = -475.6142 -Volume = 11062.6843 ----------------- Step 945000 ----- CPU = 5131.4314 (sec) ---------------- -TotEng = -3346.5608 KinEng = 616.6969 Temp = 285.7583 -PotEng = -3963.2577 E_bond = 0.3448 E_angle = 1.9115 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.3150 -E_coul = 26936.1655 E_long = -31698.9945 Press = 597.9085 -Volume = 11114.3826 ----------------- Step 950000 ----- CPU = 5159.3263 (sec) ---------------- -TotEng = -3313.8562 KinEng = 685.1862 Temp = 317.4942 -PotEng = -3999.0424 E_bond = 0.6345 E_angle = 1.1502 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1055 -E_coul = 26974.9467 E_long = -31693.8792 Press = -1194.5242 -Volume = 11191.3655 ----------------- Step 955000 ----- CPU = 5187.3048 (sec) ---------------- -TotEng = -3329.6028 KinEng = 646.1704 Temp = 299.4154 -PotEng = -3975.7732 E_bond = 0.6317 E_angle = 0.9622 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9271 -E_coul = 26972.4705 E_long = -31695.7647 Press = -269.3523 -Volume = 11128.2312 ----------------- Step 960000 ----- CPU = 5215.0641 (sec) ---------------- -TotEng = -3289.4357 KinEng = 647.6506 Temp = 300.1013 -PotEng = -3937.0863 E_bond = 0.7613 E_angle = 0.8934 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.8564 -E_coul = 27033.0068 E_long = -31696.6042 Press = 234.6366 -Volume = 10878.8053 ----------------- Step 965000 ----- CPU = 5242.5417 (sec) ---------------- -TotEng = -3288.1023 KinEng = 629.7627 Temp = 291.8126 -PotEng = -3917.8651 E_bond = 0.8472 E_angle = 0.6794 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.8736 -E_coul = 27064.8380 E_long = -31696.1033 Press = -141.6922 -Volume = 10926.9460 ----------------- Step 970000 ----- CPU = 5270.5338 (sec) ---------------- -TotEng = -3310.9365 KinEng = 650.0001 Temp = 301.1900 -PotEng = -3960.9366 E_bond = 0.9977 E_angle = 1.7178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.4173 -E_coul = 27024.0667 E_long = -31695.1362 Press = -563.1140 -Volume = 10769.4456 ----------------- Step 975000 ----- CPU = 5298.9352 (sec) ---------------- -TotEng = -3324.1423 KinEng = 658.3141 Temp = 305.0424 -PotEng = -3982.4564 E_bond = 0.9179 E_angle = 1.8462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1133 -E_coul = 26974.0436 E_long = -31694.3775 Press = -637.7186 -Volume = 11228.7596 ----------------- Step 980000 ----- CPU = 5326.6612 (sec) ---------------- -TotEng = -3234.6135 KinEng = 674.2102 Temp = 312.4082 -PotEng = -3908.8237 E_bond = 0.3346 E_angle = 1.3397 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4657 -E_coul = 27017.1859 E_long = -31693.1495 Press = 508.7792 -Volume = 11287.9131 ----------------- Step 985000 ----- CPU = 5354.0329 (sec) ---------------- -TotEng = -3281.0871 KinEng = 652.8081 Temp = 302.4912 -PotEng = -3933.8952 E_bond = 0.8022 E_angle = 0.5516 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1461 -E_coul = 27015.7604 E_long = -31695.1556 Press = 497.8163 -Volume = 10855.7510 ----------------- Step 990000 ----- CPU = 5381.4068 (sec) ---------------- -TotEng = -3305.9913 KinEng = 641.3567 Temp = 297.1849 -PotEng = -3947.3480 E_bond = 0.0960 E_angle = 1.2520 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.8477 -E_coul = 27026.9163 E_long = -31692.4600 Press = -1001.2136 -Volume = 11204.4359 ----------------- Step 995000 ----- CPU = 5409.6921 (sec) ---------------- -TotEng = -3273.5222 KinEng = 683.8635 Temp = 316.8812 -PotEng = -3957.3857 E_bond = 0.2469 E_angle = 1.6182 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.2079 -E_coul = 27046.9720 E_long = -31695.4306 Press = -895.9458 -Volume = 10866.9412 +---------------- Step 900000 ----- CPU = 9710.3334 (sec) ---------------- +TotEng = -3287.3522 KinEng = 643.0845 Temp = 297.9855 +PotEng = -3930.4366 E_bond = 1.9985 E_angle = 1.6871 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.2581 +E_coul = 26951.8588 E_long = -31664.2392 Press = 722.8401 +Volume = 11152.5483 +---------------- Step 905000 ----- CPU = 9759.4562 (sec) ---------------- +TotEng = -3370.3196 KinEng = 619.7150 Temp = 287.1568 +PotEng = -3990.0346 E_bond = 1.8339 E_angle = 1.7531 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.4567 +E_coul = 26875.4682 E_long = -31667.5464 Press = 684.5065 +Volume = 11015.8804 +---------------- Step 910000 ----- CPU = 9812.3134 (sec) ---------------- +TotEng = -3309.2976 KinEng = 624.2328 Temp = 289.2502 +PotEng = -3933.5304 E_bond = 0.8315 E_angle = 1.6048 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9992 +E_coul = 26998.8721 E_long = -31665.8381 Press = -399.0738 +Volume = 11057.5269 +---------------- Step 915000 ----- CPU = 9863.7489 (sec) ---------------- +TotEng = -3265.4891 KinEng = 661.2720 Temp = 306.4130 +PotEng = -3926.7611 E_bond = 1.6794 E_angle = 0.9346 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4745 +E_coul = 26954.8070 E_long = -31666.6567 Press = 793.2156 +Volume = 11099.7355 +---------------- Step 920000 ----- CPU = 9914.7708 (sec) ---------------- +TotEng = -3335.6597 KinEng = 633.0741 Temp = 293.3470 +PotEng = -3968.7338 E_bond = 1.0441 E_angle = 2.2477 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.3745 +E_coul = 26935.3436 E_long = -31663.7437 Press = -69.0869 +Volume = 11051.1473 +---------------- Step 925000 ----- CPU = 9969.9545 (sec) ---------------- +TotEng = -3294.8925 KinEng = 632.0138 Temp = 292.8557 +PotEng = -3926.9062 E_bond = 1.1103 E_angle = 1.0049 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7593 +E_coul = 27029.5561 E_long = -31665.3368 Press = -849.2438 +Volume = 11236.4984 +---------------- Step 930000 ----- CPU = 10024.9740 (sec) ---------------- +TotEng = -3258.8916 KinEng = 668.6191 Temp = 309.8175 +PotEng = -3927.5107 E_bond = 0.8862 E_angle = 1.4185 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9323 +E_coul = 27035.7966 E_long = -31665.5442 Press = -552.5516 +Volume = 10903.0693 +---------------- Step 935000 ----- CPU = 10080.7977 (sec) ---------------- +TotEng = -3313.2419 KinEng = 618.3528 Temp = 286.5256 +PotEng = -3931.5947 E_bond = 0.9362 E_angle = 1.1101 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.0898 +E_coul = 27009.7808 E_long = -31662.5116 Press = -740.3286 +Volume = 11326.6494 +---------------- Step 940000 ----- CPU = 10135.0599 (sec) ---------------- +TotEng = -3337.2801 KinEng = 646.2990 Temp = 299.4751 +PotEng = -3983.5792 E_bond = 1.5981 E_angle = 1.6247 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.3551 +E_coul = 26895.4717 E_long = -31665.6288 Press = 943.2260 +Volume = 10822.6413 +---------------- Step 945000 ----- CPU = 10190.0972 (sec) ---------------- +TotEng = -3296.6019 KinEng = 653.7001 Temp = 302.9045 +PotEng = -3950.3019 E_bond = 0.6116 E_angle = 2.0789 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2932 +E_coul = 26957.4862 E_long = -31664.7719 Press = 610.7976 +Volume = 10854.5830 +---------------- Step 950000 ----- CPU = 10247.0306 (sec) ---------------- +TotEng = -3261.1208 KinEng = 618.0470 Temp = 286.3839 +PotEng = -3879.1678 E_bond = 0.8113 E_angle = 0.6634 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.3904 +E_coul = 27100.1736 E_long = -31664.2066 Press = -1063.3434 +Volume = 11215.2781 +---------------- Step 955000 ----- CPU = 10303.0913 (sec) ---------------- +TotEng = -3282.9863 KinEng = 671.5056 Temp = 311.1550 +PotEng = -3954.4919 E_bond = 1.5368 E_angle = 2.5862 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.9191 +E_coul = 27020.0775 E_long = -31665.6116 Press = -820.9323 +Volume = 10864.0711 +---------------- Step 960000 ----- CPU = 10359.0832 (sec) ---------------- +TotEng = -3340.7438 KinEng = 631.3371 Temp = 292.5421 +PotEng = -3972.0809 E_bond = 0.4722 E_angle = 2.8778 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3644 +E_coul = 26953.7722 E_long = -31664.5675 Press = -96.7401 +Volume = 10715.0648 +---------------- Step 965000 ----- CPU = 10415.2699 (sec) ---------------- +TotEng = -3264.3667 KinEng = 650.9972 Temp = 301.6521 +PotEng = -3915.3639 E_bond = 0.1994 E_angle = 0.7385 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 647.0529 +E_coul = 27102.0280 E_long = -31665.3827 Press = -1443.6548 +Volume = 10928.3512 +---------------- Step 970000 ----- CPU = 10470.5832 (sec) ---------------- +TotEng = -3283.1006 KinEng = 642.9409 Temp = 297.9190 +PotEng = -3926.0415 E_bond = 0.7103 E_angle = 1.3598 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.5008 +E_coul = 26999.9795 E_long = -31664.5919 Press = 552.8737 +Volume = 10810.1810 +---------------- Step 975000 ----- CPU = 10527.0885 (sec) ---------------- +TotEng = -3274.0848 KinEng = 658.7489 Temp = 305.2439 +PotEng = -3932.8337 E_bond = 0.9668 E_angle = 1.7328 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.2809 +E_coul = 26925.4995 E_long = -31665.3137 Press = 1206.7568 +Volume = 11079.7951 +---------------- Step 980000 ----- CPU = 10582.3515 (sec) ---------------- +TotEng = -3326.6945 KinEng = 664.3932 Temp = 307.8593 +PotEng = -3991.0877 E_bond = 0.8620 E_angle = 1.3163 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1728 +E_coul = 26912.7531 E_long = -31664.1919 Press = -18.2000 +Volume = 11065.6873 +---------------- Step 985000 ----- CPU = 10636.4706 (sec) ---------------- +TotEng = -3330.5305 KinEng = 666.7944 Temp = 308.9719 +PotEng = -3997.3249 E_bond = 1.1301 E_angle = 0.8610 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.6726 +E_coul = 26863.8192 E_long = -31666.8077 Press = 617.7523 +Volume = 11055.5576 +---------------- Step 990000 ----- CPU = 10690.5683 (sec) ---------------- +TotEng = -3307.6511 KinEng = 611.4331 Temp = 283.3192 +PotEng = -3919.0842 E_bond = 1.4253 E_angle = 1.5687 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.2939 +E_coul = 26992.2074 E_long = -31665.5795 Press = 63.2855 +Volume = 11085.5373 +---------------- Step 995000 ----- CPU = 10744.9033 (sec) ---------------- +TotEng = -3358.9126 KinEng = 628.9095 Temp = 291.4173 +PotEng = -3987.8221 E_bond = 0.1683 E_angle = 1.0427 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1560 +E_coul = 26896.9981 E_long = -31666.1872 Press = 279.7070 +Volume = 11075.3062 adapt lambda = 0.5 q1 = -0.12 q2 = 0.03 ----------------- Step 1000000 ----- CPU = 5437.4936 (sec) ---------------- -TotEng = -3296.2655 KinEng = 638.8819 Temp = 296.0382 -PotEng = -3935.1473 E_bond = 1.1933 E_angle = 1.1625 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6961 -E_coul = 27041.9430 E_long = -31696.1423 Press = -132.6999 -Volume = 10887.9241 ----------------- Step 1005000 ----- CPU = 5464.2741 (sec) ---------------- -TotEng = -3274.9529 KinEng = 650.8662 Temp = 301.5913 -PotEng = -3925.8191 E_bond = 0.4248 E_angle = 2.1567 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1438 -E_coul = 27048.2309 E_long = -31695.7752 Press = 0.4108 -Volume = 10802.5240 ----------------- Step 1010000 ----- CPU = 5490.3326 (sec) ---------------- -TotEng = -3304.3721 KinEng = 640.2677 Temp = 296.6803 -PotEng = -3944.6399 E_bond = 0.8315 E_angle = 2.9513 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4652 -E_coul = 27005.7119 E_long = -31695.5997 Press = -64.4707 -Volume = 11196.5312 ----------------- Step 1015000 ----- CPU = 5516.3642 (sec) ---------------- -TotEng = -3377.4192 KinEng = 612.3764 Temp = 283.7563 -PotEng = -3989.7956 E_bond = 0.5105 E_angle = 1.1537 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8854 -E_coul = 26951.8016 E_long = -31696.1468 Press = 177.1126 -Volume = 10736.0232 ----------------- Step 1020000 ----- CPU = 5542.2410 (sec) ---------------- -TotEng = -3261.8392 KinEng = 668.7391 Temp = 309.8731 -PotEng = -3930.5783 E_bond = 1.4779 E_angle = 1.2136 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4257 -E_coul = 27013.2148 E_long = -31693.9103 Press = -627.7881 -Volume = 11607.3630 ----------------- Step 1025000 ----- CPU = 5569.4512 (sec) ---------------- -TotEng = -3284.1309 KinEng = 647.4651 Temp = 300.0154 -PotEng = -3931.5961 E_bond = 1.3715 E_angle = 1.0437 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.3673 -E_coul = 26995.0999 E_long = -31694.4785 Press = 908.2514 -Volume = 10889.5923 ----------------- Step 1030000 ----- CPU = 5596.7956 (sec) ---------------- -TotEng = -3279.3084 KinEng = 602.8468 Temp = 279.3406 -PotEng = -3882.1552 E_bond = 0.4863 E_angle = 1.0688 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1068 -E_coul = 27060.0066 E_long = -31692.8238 Press = 343.0063 -Volume = 11115.0315 ----------------- Step 1035000 ----- CPU = 5624.9557 (sec) ---------------- -TotEng = -3306.9866 KinEng = 640.1626 Temp = 296.6316 -PotEng = -3947.1492 E_bond = 0.3087 E_angle = 1.0253 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.7787 -E_coul = 27022.1229 E_long = -31695.3848 Press = -531.9147 -Volume = 11070.0815 ----------------- Step 1040000 ----- CPU = 5652.5050 (sec) ---------------- -TotEng = -3377.2811 KinEng = 660.1979 Temp = 305.9153 -PotEng = -4037.4790 E_bond = 0.6357 E_angle = 0.5782 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5235 -E_coul = 26916.6787 E_long = -31697.8950 Press = -501.6576 -Volume = 10802.6632 ----------------- Step 1045000 ----- CPU = 5680.2474 (sec) ---------------- -TotEng = -3261.2247 KinEng = 666.7437 Temp = 308.9485 -PotEng = -3927.9684 E_bond = 0.4041 E_angle = 0.9185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.0300 -E_coul = 27055.3931 E_long = -31693.7141 Press = -265.2374 -Volume = 10985.2320 ----------------- Step 1050000 ----- CPU = 5707.8911 (sec) ---------------- -TotEng = -3263.7081 KinEng = 670.0555 Temp = 310.4830 -PotEng = -3933.7636 E_bond = 0.2667 E_angle = 0.5385 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7412 -E_coul = 27022.2885 E_long = -31696.5984 Press = 499.8930 -Volume = 10946.5772 ----------------- Step 1055000 ----- CPU = 5735.8052 (sec) ---------------- -TotEng = -3307.9931 KinEng = 633.5333 Temp = 293.5598 -PotEng = -3941.5263 E_bond = 1.2018 E_angle = 0.7015 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2093 -E_coul = 26976.3404 E_long = -31693.9793 Press = 1332.9812 -Volume = 10691.2076 ----------------- Step 1060000 ----- CPU = 5764.0259 (sec) ---------------- -TotEng = -3324.0435 KinEng = 631.8216 Temp = 292.7666 -PotEng = -3955.8650 E_bond = 0.7449 E_angle = 0.5605 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2444 -E_coul = 27013.3714 E_long = -31694.7863 Press = -761.1404 -Volume = 11032.1955 ----------------- Step 1065000 ----- CPU = 5791.9994 (sec) ---------------- -TotEng = -3262.2758 KinEng = 660.6425 Temp = 306.1214 -PotEng = -3922.9183 E_bond = 0.9320 E_angle = 0.8449 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3094 -E_coul = 27043.3701 E_long = -31696.3746 Press = 477.7757 -Volume = 10658.2586 ----------------- Step 1070000 ----- CPU = 5819.5403 (sec) ---------------- -TotEng = -3294.5752 KinEng = 656.9539 Temp = 304.4122 -PotEng = -3951.5290 E_bond = 0.8073 E_angle = 2.0970 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.3096 -E_coul = 27029.7429 E_long = -31697.4858 Press = -447.8931 -Volume = 10874.2356 ----------------- Step 1075000 ----- CPU = 5847.5611 (sec) ---------------- -TotEng = -3302.9311 KinEng = 655.3783 Temp = 303.6821 -PotEng = -3958.3093 E_bond = 0.7108 E_angle = 1.3775 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9456 -E_coul = 27035.6816 E_long = -31697.0248 Press = -913.1596 -Volume = 11024.0874 ----------------- Step 1080000 ----- CPU = 5875.1709 (sec) ---------------- -TotEng = -3289.9715 KinEng = 651.8641 Temp = 302.0537 -PotEng = -3941.8356 E_bond = 0.7244 E_angle = 1.1635 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.1603 -E_coul = 26971.6823 E_long = -31694.5661 Press = 750.1701 -Volume = 11050.1684 ----------------- Step 1085000 ----- CPU = 5902.4028 (sec) ---------------- -TotEng = -3290.4534 KinEng = 632.1725 Temp = 292.9292 -PotEng = -3922.6259 E_bond = 0.8302 E_angle = 1.8692 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6715 -E_coul = 27047.9429 E_long = -31691.9397 Press = -307.5454 -Volume = 11060.4265 ----------------- Step 1090000 ----- CPU = 5930.1722 (sec) ---------------- -TotEng = -3297.5488 KinEng = 648.1566 Temp = 300.3358 -PotEng = -3945.7054 E_bond = 1.0991 E_angle = 0.3624 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3183 -E_coul = 27006.0864 E_long = -31697.5715 Press = 431.0118 -Volume = 10818.5469 ----------------- Step 1095000 ----- CPU = 5958.4077 (sec) ---------------- -TotEng = -3320.1810 KinEng = 651.6197 Temp = 301.9405 -PotEng = -3971.8008 E_bond = 0.6051 E_angle = 0.6326 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2304 -E_coul = 26994.8722 E_long = -31696.1411 Press = -657.7104 -Volume = 11126.0712 +---------------- Step 1000000 ----- CPU = 10801.4178 (sec) ---------------- +TotEng = -3249.3715 KinEng = 673.5416 Temp = 312.0984 +PotEng = -3922.9131 E_bond = 0.2865 E_angle = 2.5604 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 663.7729 +E_coul = 27076.9963 E_long = -31666.5292 Press = -1748.2086 +Volume = 11346.3701 +---------------- Step 1005000 ----- CPU = 10852.3038 (sec) ---------------- +TotEng = -3285.6316 KinEng = 645.5202 Temp = 299.1141 +PotEng = -3931.1517 E_bond = 0.9671 E_angle = 0.2544 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.0697 +E_coul = 26916.8619 E_long = -31664.3048 Press = 1197.1626 +Volume = 11111.6392 +---------------- Step 1010000 ----- CPU = 10902.6635 (sec) ---------------- +TotEng = -3316.8760 KinEng = 685.4787 Temp = 317.6297 +PotEng = -4002.3547 E_bond = 0.7499 E_angle = 2.4804 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.8793 +E_coul = 26836.8882 E_long = -31664.3525 Press = 1068.2917 +Volume = 11162.1165 +---------------- Step 1015000 ----- CPU = 10954.8274 (sec) ---------------- +TotEng = -3328.3241 KinEng = 639.9667 Temp = 296.5408 +PotEng = -3968.2909 E_bond = 0.4441 E_angle = 1.5255 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.9381 +E_coul = 26907.2854 E_long = -31664.4840 Press = 590.4589 +Volume = 11028.8069 +---------------- Step 1020000 ----- CPU = 11007.1254 (sec) ---------------- +TotEng = -3288.2008 KinEng = 674.9662 Temp = 312.7585 +PotEng = -3963.1669 E_bond = 0.6989 E_angle = 0.9408 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6015 +E_coul = 26945.7670 E_long = -31661.1750 Press = -5.1783 +Volume = 10932.4982 +---------------- Step 1025000 ----- CPU = 11062.9399 (sec) ---------------- +TotEng = -3352.1076 KinEng = 625.2373 Temp = 289.7157 +PotEng = -3977.3449 E_bond = 0.6736 E_angle = 2.4546 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3227 +E_coul = 26940.5713 E_long = -31663.3670 Press = -468.6671 +Volume = 11223.0716 +---------------- Step 1030000 ----- CPU = 11117.8698 (sec) ---------------- +TotEng = -3311.9576 KinEng = 669.3700 Temp = 310.1654 +PotEng = -3981.3276 E_bond = 0.6434 E_angle = 2.4411 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.6767 +E_coul = 26910.3717 E_long = -31663.4604 Press = 431.1466 +Volume = 10822.9288 +---------------- Step 1035000 ----- CPU = 11173.7234 (sec) ---------------- +TotEng = -3269.8227 KinEng = 650.4411 Temp = 301.3943 +PotEng = -3920.2638 E_bond = 0.5307 E_angle = 0.9920 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7101 +E_coul = 26995.9658 E_long = -31665.4624 Press = 123.4461 +Volume = 11194.4145 +---------------- Step 1040000 ----- CPU = 11227.9243 (sec) ---------------- +TotEng = -3332.4590 KinEng = 630.5654 Temp = 292.1846 +PotEng = -3963.0244 E_bond = 0.4747 E_angle = 1.3277 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5842 +E_coul = 26944.6726 E_long = -31664.0836 Press = 329.6698 +Volume = 10874.3576 +---------------- Step 1045000 ----- CPU = 11284.6090 (sec) ---------------- +TotEng = -3325.3897 KinEng = 648.3697 Temp = 300.4345 +PotEng = -3973.7594 E_bond = 0.5389 E_angle = 0.5735 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.8304 +E_coul = 26924.6986 E_long = -31663.4008 Press = 485.5078 +Volume = 10860.9692 +---------------- Step 1050000 ----- CPU = 11340.6852 (sec) ---------------- +TotEng = -3315.1890 KinEng = 661.9070 Temp = 306.7073 +PotEng = -3977.0959 E_bond = 0.1604 E_angle = 0.6996 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.4054 +E_coul = 26872.4821 E_long = -31665.8435 Press = 1252.8253 +Volume = 11096.7140 +---------------- Step 1055000 ----- CPU = 11395.9536 (sec) ---------------- +TotEng = -3305.2111 KinEng = 652.4702 Temp = 302.3346 +PotEng = -3957.6813 E_bond = 0.4000 E_angle = 1.3232 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1551 +E_coul = 26939.4366 E_long = -31664.9963 Press = 727.7647 +Volume = 10929.2182 +---------------- Step 1060000 ----- CPU = 11451.9092 (sec) ---------------- +TotEng = -3333.8170 KinEng = 609.5008 Temp = 282.4239 +PotEng = -3943.3178 E_bond = 0.4620 E_angle = 1.0044 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.9281 +E_coul = 26907.8510 E_long = -31664.5633 Press = 1174.8371 +Volume = 11108.6545 +---------------- Step 1065000 ----- CPU = 11505.8271 (sec) ---------------- +TotEng = -3258.5067 KinEng = 637.5217 Temp = 295.4079 +PotEng = -3896.0284 E_bond = 0.7814 E_angle = 1.8644 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8507 +E_coul = 27016.5841 E_long = -31666.1091 Press = 693.2430 +Volume = 10996.7265 +---------------- Step 1070000 ----- CPU = 11561.1225 (sec) ---------------- +TotEng = -3283.6435 KinEng = 642.6121 Temp = 297.7666 +PotEng = -3926.2556 E_bond = 0.6595 E_angle = 1.4431 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.4677 +E_coul = 27049.3202 E_long = -31664.1461 Press = -840.5038 +Volume = 10847.1859 +---------------- Step 1075000 ----- CPU = 11615.9311 (sec) ---------------- +TotEng = -3317.2159 KinEng = 676.0771 Temp = 313.2733 +PotEng = -3993.2930 E_bond = 1.0984 E_angle = 1.6790 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9786 +E_coul = 26897.8973 E_long = -31664.9462 Press = 597.5868 +Volume = 10902.9971 +---------------- Step 1080000 ----- CPU = 11669.2955 (sec) ---------------- +TotEng = -3304.6829 KinEng = 647.6254 Temp = 300.0896 +PotEng = -3952.3083 E_bond = 0.3339 E_angle = 2.0025 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.9633 +E_coul = 26972.1460 E_long = -31664.7540 Press = 227.4272 +Volume = 10803.2288 +---------------- Step 1085000 ----- CPU = 11725.5073 (sec) ---------------- +TotEng = -3306.4407 KinEng = 621.9441 Temp = 288.1897 +PotEng = -3928.3847 E_bond = 0.9784 E_angle = 1.0330 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0986 +E_coul = 27006.7749 E_long = -31663.2697 Press = -200.4248 +Volume = 10907.4840 +---------------- Step 1090000 ----- CPU = 11780.0663 (sec) ---------------- +TotEng = -3352.5099 KinEng = 633.3434 Temp = 293.4718 +PotEng = -3985.8532 E_bond = 0.3831 E_angle = 3.1206 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5835 +E_coul = 26917.8473 E_long = -31664.7878 Press = -36.9325 +Volume = 10931.4712 +---------------- Step 1095000 ----- CPU = 11836.1274 (sec) ---------------- +TotEng = -3317.3873 KinEng = 630.4596 Temp = 292.1355 +PotEng = -3947.8469 E_bond = 1.2398 E_angle = 1.2697 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.8354 +E_coul = 26970.4851 E_long = -31663.6769 Press = -206.2655 +Volume = 11016.5311 adapt lambda = 0.45 q1 = -0.108 q2 = 0.027 ----------------- Step 1100000 ----- CPU = 5986.2441 (sec) ---------------- -TotEng = -3343.0100 KinEng = 612.9768 Temp = 284.0346 -PotEng = -3955.9868 E_bond = 0.3760 E_angle = 2.5662 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.6723 -E_coul = 27022.3124 E_long = -31694.9137 Press = -764.2618 -Volume = 11200.4136 ----------------- Step 1105000 ----- CPU = 6011.8785 (sec) ---------------- -TotEng = -3349.6626 KinEng = 629.0016 Temp = 291.4600 -PotEng = -3978.6643 E_bond = 0.9333 E_angle = 2.6912 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.7758 -E_coul = 26973.6123 E_long = -31694.6768 Press = -501.6489 -Volume = 10936.6270 ----------------- Step 1110000 ----- CPU = 6037.6148 (sec) ---------------- -TotEng = -3292.2912 KinEng = 634.4623 Temp = 293.9902 -PotEng = -3926.7535 E_bond = 1.7831 E_angle = 1.4894 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.0458 -E_coul = 27067.2840 E_long = -31691.3558 Press = -964.4117 -Volume = 11112.4021 ----------------- Step 1115000 ----- CPU = 6064.4213 (sec) ---------------- -TotEng = -3241.8365 KinEng = 666.9189 Temp = 309.0296 -PotEng = -3908.7554 E_bond = 1.0831 E_angle = 1.9588 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.1232 -E_coul = 27044.1006 E_long = -31696.0211 Press = 437.7309 -Volume = 10988.0254 ----------------- Step 1120000 ----- CPU = 6090.1286 (sec) ---------------- -TotEng = -3289.5660 KinEng = 668.1512 Temp = 309.6007 -PotEng = -3957.7172 E_bond = 1.4795 E_angle = 1.0472 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.0776 -E_coul = 26962.0610 E_long = -31693.3824 Press = 648.6388 -Volume = 10877.4603 ----------------- Step 1125000 ----- CPU = 6118.2191 (sec) ---------------- -TotEng = -3283.6127 KinEng = 663.3633 Temp = 307.3821 -PotEng = -3946.9760 E_bond = 0.8431 E_angle = 1.9178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2196 -E_coul = 27015.2721 E_long = -31695.2287 Press = -262.9660 -Volume = 11063.7889 ----------------- Step 1130000 ----- CPU = 6146.0056 (sec) ---------------- -TotEng = -3241.0721 KinEng = 659.8300 Temp = 305.7449 -PotEng = -3900.9021 E_bond = 1.5027 E_angle = 1.3677 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8407 -E_coul = 27051.9313 E_long = -31693.5445 Press = 248.0902 -Volume = 11012.5468 ----------------- Step 1135000 ----- CPU = 6173.5991 (sec) ---------------- -TotEng = -3375.7369 KinEng = 617.5565 Temp = 286.1566 -PotEng = -3993.2933 E_bond = 1.5135 E_angle = 0.9208 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.6894 -E_coul = 26913.0916 E_long = -31697.5087 Press = 867.3764 -Volume = 10642.2709 ----------------- Step 1140000 ----- CPU = 6201.1020 (sec) ---------------- -TotEng = -3376.0502 KinEng = 627.3341 Temp = 290.6873 -PotEng = -4003.3843 E_bond = 0.6092 E_angle = 1.4592 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0354 -E_coul = 26952.6050 E_long = -31696.0932 Press = -319.0859 -Volume = 10859.0237 ----------------- Step 1145000 ----- CPU = 6228.2581 (sec) ---------------- -TotEng = -3304.6743 KinEng = 641.8643 Temp = 297.4201 -PotEng = -3946.5386 E_bond = 0.6666 E_angle = 0.4645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.4155 -E_coul = 26983.1563 E_long = -31692.2415 Press = 598.2008 -Volume = 10917.8041 ----------------- Step 1150000 ----- CPU = 6255.7613 (sec) ---------------- -TotEng = -3297.5103 KinEng = 632.3970 Temp = 293.0332 -PotEng = -3929.9072 E_bond = 1.8131 E_angle = 1.0486 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0442 -E_coul = 27010.8459 E_long = -31694.6590 Press = 256.3287 -Volume = 11027.2262 ----------------- Step 1155000 ----- CPU = 6283.5538 (sec) ---------------- -TotEng = -3315.3667 KinEng = 628.3157 Temp = 291.1421 -PotEng = -3943.6824 E_bond = 1.3123 E_angle = 1.7312 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3185 -E_coul = 26991.3847 E_long = -31693.4292 Press = 448.3079 -Volume = 10915.4752 ----------------- Step 1160000 ----- CPU = 6310.5913 (sec) ---------------- -TotEng = -3300.5873 KinEng = 650.4501 Temp = 301.3985 -PotEng = -3951.0374 E_bond = 0.6260 E_angle = 1.3427 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1325 -E_coul = 26984.0583 E_long = -31696.1970 Press = 190.8053 -Volume = 10987.6334 ----------------- Step 1165000 ----- CPU = 6338.0171 (sec) ---------------- -TotEng = -3273.5977 KinEng = 644.6462 Temp = 298.7092 -PotEng = -3918.2439 E_bond = 0.6685 E_angle = 1.0933 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3362 -E_coul = 27031.5415 E_long = -31693.8833 Press = -345.1881 -Volume = 11187.9818 ----------------- Step 1170000 ----- CPU = 6365.3917 (sec) ---------------- -TotEng = -3308.3642 KinEng = 625.0951 Temp = 289.6498 -PotEng = -3933.4593 E_bond = 1.0713 E_angle = 1.1871 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.4167 -E_coul = 26970.4844 E_long = -31691.6188 Press = 706.7337 -Volume = 11261.9859 ----------------- Step 1175000 ----- CPU = 6392.5152 (sec) ---------------- -TotEng = -3302.6498 KinEng = 632.9887 Temp = 293.3074 -PotEng = -3935.6385 E_bond = 1.1297 E_angle = 1.4175 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.3090 -E_coul = 27062.0354 E_long = -31697.5301 Press = -1230.2302 -Volume = 11363.0202 ----------------- Step 1180000 ----- CPU = 6419.8531 (sec) ---------------- -TotEng = -3308.7158 KinEng = 620.1626 Temp = 287.3642 -PotEng = -3928.8784 E_bond = 0.9493 E_angle = 0.6295 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0858 -E_coul = 27019.3739 E_long = -31696.9169 Press = 95.1147 -Volume = 10949.6017 ----------------- Step 1185000 ----- CPU = 6446.9492 (sec) ---------------- -TotEng = -3352.2289 KinEng = 616.6951 Temp = 285.7575 -PotEng = -3968.9240 E_bond = 0.5251 E_angle = 1.0609 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2099 -E_coul = 26974.8810 E_long = -31695.6009 Press = -23.4530 -Volume = 11088.3933 ----------------- Step 1190000 ----- CPU = 6474.2577 (sec) ---------------- -TotEng = -3339.9325 KinEng = 654.4149 Temp = 303.2357 -PotEng = -3994.3473 E_bond = 1.0102 E_angle = 0.9210 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4230 -E_coul = 26967.0692 E_long = -31694.7708 Press = -807.0512 -Volume = 11022.0607 ----------------- Step 1195000 ----- CPU = 6501.7561 (sec) ---------------- -TotEng = -3337.9707 KinEng = 616.0344 Temp = 285.4513 -PotEng = -3954.0051 E_bond = 1.4417 E_angle = 1.7868 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.1733 -E_coul = 27026.4716 E_long = -31695.8785 Press = -1032.0712 -Volume = 11187.4679 +---------------- Step 1100000 ----- CPU = 11892.5161 (sec) ---------------- +TotEng = -3276.1436 KinEng = 673.2826 Temp = 311.9784 +PotEng = -3949.4263 E_bond = 0.8810 E_angle = 0.7578 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7699 +E_coul = 27009.9884 E_long = -31665.8233 Press = -1149.3154 +Volume = 11326.9701 +---------------- Step 1105000 ----- CPU = 11945.4821 (sec) ---------------- +TotEng = -3366.1812 KinEng = 610.4045 Temp = 282.8426 +PotEng = -3976.5857 E_bond = 0.5441 E_angle = 2.2203 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2797 +E_coul = 26964.1007 E_long = -31665.7306 Press = -1060.2876 +Volume = 11076.7275 +---------------- Step 1110000 ----- CPU = 11995.6185 (sec) ---------------- +TotEng = -3316.9948 KinEng = 671.6538 Temp = 311.2237 +PotEng = -3988.6487 E_bond = 0.5790 E_angle = 1.4657 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.4047 +E_coul = 26851.9631 E_long = -31666.0612 Press = 1273.8271 +Volume = 10933.8288 +---------------- Step 1115000 ----- CPU = 12046.6261 (sec) ---------------- +TotEng = -3281.8360 KinEng = 667.1677 Temp = 309.1449 +PotEng = -3949.0036 E_bond = 0.7047 E_angle = 1.7214 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5957 +E_coul = 27020.5454 E_long = -31665.5708 Press = -836.2509 +Volume = 10940.4969 +---------------- Step 1120000 ----- CPU = 12098.0795 (sec) ---------------- +TotEng = -3239.4353 KinEng = 688.7849 Temp = 319.1617 +PotEng = -3928.2202 E_bond = 0.4390 E_angle = 2.7589 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5946 +E_coul = 27041.5560 E_long = -31664.5687 Press = -850.1491 +Volume = 11115.4660 +---------------- Step 1125000 ----- CPU = 12153.1699 (sec) ---------------- +TotEng = -3308.9917 KinEng = 646.2402 Temp = 299.4478 +PotEng = -3955.2319 E_bond = 0.9758 E_angle = 2.2347 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.8308 +E_coul = 26936.7944 E_long = -31665.0676 Press = 498.9926 +Volume = 11013.3418 +---------------- Step 1130000 ----- CPU = 12207.8737 (sec) ---------------- +TotEng = -3269.5937 KinEng = 672.9609 Temp = 311.8293 +PotEng = -3942.5545 E_bond = 0.7888 E_angle = 1.2861 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.3387 +E_coul = 26978.5305 E_long = -31664.4985 Press = 255.9463 +Volume = 10903.7730 +---------------- Step 1135000 ----- CPU = 12262.4536 (sec) ---------------- +TotEng = -3296.8318 KinEng = 643.4640 Temp = 298.1614 +PotEng = -3940.2958 E_bond = 0.6964 E_angle = 2.4700 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4407 +E_coul = 27014.1533 E_long = -31666.0562 Press = -888.4724 +Volume = 11123.8611 +---------------- Step 1140000 ----- CPU = 12315.6199 (sec) ---------------- +TotEng = -3292.0850 KinEng = 666.0457 Temp = 308.6251 +PotEng = -3958.1307 E_bond = 0.7302 E_angle = 1.9448 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.2660 +E_coul = 26923.2989 E_long = -31665.3706 Press = 631.8580 +Volume = 11067.2610 +---------------- Step 1145000 ----- CPU = 12371.3281 (sec) ---------------- +TotEng = -3298.2121 KinEng = 636.2467 Temp = 294.8171 +PotEng = -3934.4589 E_bond = 1.2030 E_angle = 1.1658 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.5912 +E_coul = 27001.7286 E_long = -31666.1474 Press = -150.9525 +Volume = 11056.7040 +---------------- Step 1150000 ----- CPU = 12425.3950 (sec) ---------------- +TotEng = -3306.8099 KinEng = 639.1609 Temp = 296.1675 +PotEng = -3945.9709 E_bond = 0.9503 E_angle = 1.7458 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4883 +E_coul = 26976.5785 E_long = -31666.7338 Press = 75.0324 +Volume = 10989.8439 +---------------- Step 1155000 ----- CPU = 12480.8769 (sec) ---------------- +TotEng = -3321.5562 KinEng = 652.6930 Temp = 302.4378 +PotEng = -3974.2492 E_bond = 0.2294 E_angle = 1.6867 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.7962 +E_coul = 26865.1001 E_long = -31664.0616 Press = 1644.7966 +Volume = 10834.1340 +---------------- Step 1160000 ----- CPU = 12536.8418 (sec) ---------------- +TotEng = -3327.8587 KinEng = 627.6662 Temp = 290.8411 +PotEng = -3955.5249 E_bond = 0.8713 E_angle = 1.4027 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1656 +E_coul = 26968.7725 E_long = -31664.7369 Press = -340.6814 +Volume = 11184.5222 +---------------- Step 1165000 ----- CPU = 12592.1032 (sec) ---------------- +TotEng = -3297.0193 KinEng = 665.3282 Temp = 308.2926 +PotEng = -3962.3475 E_bond = 0.4746 E_angle = 1.9210 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2461 +E_coul = 26996.8346 E_long = -31665.8238 Press = -434.2216 +Volume = 10811.6269 +---------------- Step 1170000 ----- CPU = 12648.3579 (sec) ---------------- +TotEng = -3289.2071 KinEng = 645.1497 Temp = 298.9425 +PotEng = -3934.3569 E_bond = 0.9736 E_angle = 1.6426 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.1328 +E_coul = 27021.1445 E_long = -31661.2504 Press = -855.5074 +Volume = 11061.0402 +---------------- Step 1175000 ----- CPU = 12703.8800 (sec) ---------------- +TotEng = -3302.3715 KinEng = 631.3422 Temp = 292.5445 +PotEng = -3933.7137 E_bond = 0.3814 E_angle = 3.0523 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3586 +E_coul = 27019.9245 E_long = -31666.4305 Press = -546.2675 +Volume = 10947.2537 +---------------- Step 1180000 ----- CPU = 12758.4548 (sec) ---------------- +TotEng = -3274.1990 KinEng = 661.7559 Temp = 306.6373 +PotEng = -3935.9549 E_bond = 0.5817 E_angle = 0.9059 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.8906 +E_coul = 27049.8651 E_long = -31665.1981 Press = -990.0578 +Volume = 10856.2007 +---------------- Step 1185000 ----- CPU = 12814.2684 (sec) ---------------- +TotEng = -3278.5213 KinEng = 641.3178 Temp = 297.1669 +PotEng = -3919.8391 E_bond = 0.9281 E_angle = 2.3474 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4814 +E_coul = 27035.2778 E_long = -31664.8738 Press = -396.9961 +Volume = 10990.8550 +---------------- Step 1190000 ----- CPU = 12869.3588 (sec) ---------------- +TotEng = -3249.8149 KinEng = 666.4513 Temp = 308.8130 +PotEng = -3916.2662 E_bond = 1.0147 E_angle = 2.4374 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4635 +E_coul = 27012.6661 E_long = -31665.8478 Press = -98.1065 +Volume = 11027.0569 +---------------- Step 1195000 ----- CPU = 12925.5784 (sec) ---------------- +TotEng = -3242.8523 KinEng = 640.4073 Temp = 296.7450 +PotEng = -3883.2596 E_bond = 0.2552 E_angle = 1.7931 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.3324 +E_coul = 27103.3857 E_long = -31666.0261 Press = -1082.7015 +Volume = 11157.8401 adapt lambda = 0.4 q1 = -0.096 q2 = 0.024 ----------------- Step 1200000 ----- CPU = 6528.7647 (sec) ---------------- -TotEng = -3295.5942 KinEng = 647.9350 Temp = 300.2331 -PotEng = -3943.5292 E_bond = 0.9713 E_angle = 1.9338 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0100 -E_coul = 27003.6963 E_long = -31695.1407 Press = -214.3906 -Volume = 11054.8027 ----------------- Step 1205000 ----- CPU = 6554.3224 (sec) ---------------- -TotEng = -3324.1367 KinEng = 641.7418 Temp = 297.3634 -PotEng = -3965.8784 E_bond = 1.6221 E_angle = 1.3727 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.7596 -E_coul = 27004.7309 E_long = -31693.3638 Press = -712.9115 -Volume = 10914.0572 ----------------- Step 1210000 ----- CPU = 6579.9551 (sec) ---------------- -TotEng = -3312.5056 KinEng = 612.7555 Temp = 283.9320 -PotEng = -3925.2612 E_bond = 0.6794 E_angle = 3.0039 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.4074 -E_coul = 26993.2093 E_long = -31692.5612 Press = 374.9037 -Volume = 11082.4131 ----------------- Step 1215000 ----- CPU = 6605.8829 (sec) ---------------- -TotEng = -3340.3554 KinEng = 632.4787 Temp = 293.0711 -PotEng = -3972.8341 E_bond = 1.1370 E_angle = 0.9645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4382 -E_coul = 26961.2427 E_long = -31692.6166 Press = -30.0350 -Volume = 10941.0708 ----------------- Step 1220000 ----- CPU = 6631.2744 (sec) ---------------- -TotEng = -3270.9061 KinEng = 653.6911 Temp = 302.9003 -PotEng = -3924.5972 E_bond = 1.6036 E_angle = 0.9444 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.9982 -E_coul = 27053.1843 E_long = -31696.3277 Press = -66.0629 -Volume = 10819.1004 ----------------- Step 1225000 ----- CPU = 6659.1838 (sec) ---------------- -TotEng = -3284.9256 KinEng = 691.4105 Temp = 320.3783 -PotEng = -3976.3360 E_bond = 2.4525 E_angle = 0.9617 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.1953 -E_coul = 27003.5796 E_long = -31694.5252 Press = -727.4574 -Volume = 11118.5882 ----------------- Step 1230000 ----- CPU = 6686.8111 (sec) ---------------- -TotEng = -3278.9850 KinEng = 653.7960 Temp = 302.9489 -PotEng = -3932.7810 E_bond = 1.0215 E_angle = 2.4012 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7405 -E_coul = 27019.7768 E_long = -31693.7209 Press = 176.4167 -Volume = 10917.8999 ----------------- Step 1235000 ----- CPU = 6714.7556 (sec) ---------------- -TotEng = -3419.9559 KinEng = 605.2446 Temp = 280.4517 -PotEng = -4025.2005 E_bond = 1.4280 E_angle = 1.1325 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.9889 -E_coul = 26870.8987 E_long = -31697.6487 Press = 345.9186 -Volume = 10996.7947 ----------------- Step 1240000 ----- CPU = 6741.6368 (sec) ---------------- -TotEng = -3280.6917 KinEng = 643.6406 Temp = 298.2432 -PotEng = -3924.3322 E_bond = 0.4170 E_angle = 1.8755 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.8067 -E_coul = 27068.7886 E_long = -31693.2200 Press = -943.4803 -Volume = 11242.8171 ----------------- Step 1245000 ----- CPU = 6769.0459 (sec) ---------------- -TotEng = -3293.7874 KinEng = 656.4953 Temp = 304.1997 -PotEng = -3950.2826 E_bond = 1.6825 E_angle = 1.5404 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.9164 -E_coul = 27021.4165 E_long = -31692.8384 Press = -698.6331 -Volume = 11030.9131 ----------------- Step 1250000 ----- CPU = 6795.8994 (sec) ---------------- -TotEng = -3355.5233 KinEng = 597.8811 Temp = 277.0397 -PotEng = -3953.4044 E_bond = 1.6089 E_angle = 0.7247 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9944 -E_coul = 27015.3194 E_long = -31693.0518 Press = -843.6322 -Volume = 10999.6028 ----------------- Step 1255000 ----- CPU = 6823.2885 (sec) ---------------- -TotEng = -3260.4025 KinEng = 664.1319 Temp = 307.7382 -PotEng = -3924.5344 E_bond = 0.7485 E_angle = 0.9805 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.0592 -E_coul = 27088.8463 E_long = -31695.1689 Press = -1210.8557 -Volume = 11237.3299 ----------------- Step 1260000 ----- CPU = 6850.4530 (sec) ---------------- -TotEng = -3313.7507 KinEng = 627.7086 Temp = 290.8608 -PotEng = -3941.4593 E_bond = 0.4546 E_angle = 1.8562 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5744 -E_coul = 26976.6190 E_long = -31693.9634 Press = 521.1832 -Volume = 11088.3510 ----------------- Step 1265000 ----- CPU = 6877.1309 (sec) ---------------- -TotEng = -3295.0011 KinEng = 621.7572 Temp = 288.1031 -PotEng = -3916.7583 E_bond = 1.2761 E_angle = 0.8649 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4281 -E_coul = 27032.1338 E_long = -31693.4612 Press = 290.0465 -Volume = 10853.5576 ----------------- Step 1270000 ----- CPU = 6904.6051 (sec) ---------------- -TotEng = -3303.3014 KinEng = 640.3845 Temp = 296.7344 -PotEng = -3943.6858 E_bond = 2.0167 E_angle = 1.7360 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.9548 -E_coul = 26986.6642 E_long = -31695.0575 Press = 52.5030 -Volume = 11128.4356 ----------------- Step 1275000 ----- CPU = 6931.6388 (sec) ---------------- -TotEng = -3353.2641 KinEng = 655.0301 Temp = 303.5208 -PotEng = -4008.2942 E_bond = 0.9021 E_angle = 1.3954 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8469 -E_coul = 26939.8834 E_long = -31694.3220 Press = -406.1904 -Volume = 11029.2542 ----------------- Step 1280000 ----- CPU = 6959.6225 (sec) ---------------- -TotEng = -3246.9852 KinEng = 683.9952 Temp = 316.9423 -PotEng = -3930.9804 E_bond = 0.8851 E_angle = 1.5426 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.1175 -E_coul = 27053.8645 E_long = -31696.3901 Press = -543.4241 -Volume = 11068.4996 ----------------- Step 1285000 ----- CPU = 6987.1009 (sec) ---------------- -TotEng = -3303.5263 KinEng = 629.6011 Temp = 291.7377 -PotEng = -3933.1274 E_bond = 0.4340 E_angle = 1.2733 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3393 -E_coul = 27009.0863 E_long = -31695.2602 Press = -30.5789 -Volume = 10997.6611 ----------------- Step 1290000 ----- CPU = 7014.6169 (sec) ---------------- -TotEng = -3264.9354 KinEng = 661.2412 Temp = 306.3988 -PotEng = -3926.1766 E_bond = 1.5981 E_angle = 0.6203 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.1011 -E_coul = 27053.9228 E_long = -31694.4189 Press = -274.3003 -Volume = 11026.1400 ----------------- Step 1295000 ----- CPU = 7042.0807 (sec) ---------------- -TotEng = -3322.5074 KinEng = 649.9036 Temp = 301.1453 -PotEng = -3972.4109 E_bond = 1.7822 E_angle = 0.8483 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6467 -E_coul = 26995.3411 E_long = -31694.0293 Press = -195.1350 -Volume = 10796.9469 +---------------- Step 1200000 ----- CPU = 12980.8315 (sec) ---------------- +TotEng = -3282.3154 KinEng = 632.8612 Temp = 293.2484 +PotEng = -3915.1766 E_bond = 1.6078 E_angle = 0.3584 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7446 +E_coul = 27014.3424 E_long = -31665.2298 Press = 533.0505 +Volume = 10973.3238 +---------------- Step 1205000 ----- CPU = 13032.9045 (sec) ---------------- +TotEng = -3306.5286 KinEng = 643.2095 Temp = 298.0435 +PotEng = -3949.7381 E_bond = 1.2983 E_angle = 2.2954 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5044 +E_coul = 26942.0036 E_long = -31666.8398 Press = 493.9247 +Volume = 11018.9896 +---------------- Step 1210000 ----- CPU = 13085.2236 (sec) ---------------- +TotEng = -3333.8661 KinEng = 620.3756 Temp = 287.4629 +PotEng = -3954.2417 E_bond = 1.1055 E_angle = 0.9328 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6836 +E_coul = 26957.3938 E_long = -31663.3574 Press = -135.3473 +Volume = 11200.3452 +---------------- Step 1215000 ----- CPU = 13137.8806 (sec) ---------------- +TotEng = -3255.1307 KinEng = 673.7292 Temp = 312.1854 +PotEng = -3928.8599 E_bond = 0.8951 E_angle = 4.2305 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9800 +E_coul = 26961.0150 E_long = -31665.9806 Press = 392.2676 +Volume = 11212.3163 +---------------- Step 1220000 ----- CPU = 13186.3105 (sec) ---------------- +TotEng = -3363.2158 KinEng = 628.5324 Temp = 291.2425 +PotEng = -3991.7482 E_bond = 0.2864 E_angle = 3.3408 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3295 +E_coul = 26887.4179 E_long = -31665.1227 Press = 420.3825 +Volume = 10990.2834 +---------------- Step 1225000 ----- CPU = 13241.6593 (sec) ---------------- +TotEng = -3284.7198 KinEng = 615.2086 Temp = 285.0687 +PotEng = -3899.9284 E_bond = 0.2824 E_angle = 3.0657 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0760 +E_coul = 27024.2172 E_long = -31662.5697 Press = -168.3705 +Volume = 11277.6077 +---------------- Step 1230000 ----- CPU = 13298.1179 (sec) ---------------- +TotEng = -3377.4065 KinEng = 631.3073 Temp = 292.5283 +PotEng = -4008.7138 E_bond = 0.7773 E_angle = 3.7804 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9339 +E_coul = 26852.4191 E_long = -31667.6245 Press = 528.8147 +Volume = 11006.6181 +---------------- Step 1235000 ----- CPU = 13354.0160 (sec) ---------------- +TotEng = -3240.4912 KinEng = 661.9464 Temp = 306.7255 +PotEng = -3902.4376 E_bond = 0.6654 E_angle = 3.4640 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.1333 +E_coul = 27091.5748 E_long = -31663.2751 Press = -1511.3497 +Volume = 11066.4057 +---------------- Step 1240000 ----- CPU = 13409.2632 (sec) ---------------- +TotEng = -3317.1426 KinEng = 640.5080 Temp = 296.7917 +PotEng = -3957.6507 E_bond = 0.2595 E_angle = 1.1692 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.4353 +E_coul = 27013.4968 E_long = -31663.0115 Press = -1377.1289 +Volume = 11253.3538 +---------------- Step 1245000 ----- CPU = 13464.3169 (sec) ---------------- +TotEng = -3326.6389 KinEng = 648.5490 Temp = 300.5176 +PotEng = -3975.1879 E_bond = 0.9462 E_angle = 1.9610 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3753 +E_coul = 26939.4358 E_long = -31666.9061 Press = -189.9911 +Volume = 11075.7029 +---------------- Step 1250000 ----- CPU = 13519.8452 (sec) ---------------- +TotEng = -3262.0719 KinEng = 663.7946 Temp = 307.5819 +PotEng = -3925.8664 E_bond = 0.2325 E_angle = 3.1989 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.4505 +E_coul = 27016.7013 E_long = -31664.4496 Press = -555.6975 +Volume = 11242.6506 +---------------- Step 1255000 ----- CPU = 13575.1206 (sec) ---------------- +TotEng = -3254.8341 KinEng = 687.1924 Temp = 318.4237 +PotEng = -3942.0265 E_bond = 1.1254 E_angle = 0.9336 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.4972 +E_coul = 27022.9179 E_long = -31661.5005 Press = -741.1972 +Volume = 11064.8749 +---------------- Step 1260000 ----- CPU = 13630.2850 (sec) ---------------- +TotEng = -3302.3772 KinEng = 659.8737 Temp = 305.7651 +PotEng = -3962.2509 E_bond = 1.6607 E_angle = 2.0593 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.8762 +E_coul = 26909.6558 E_long = -31665.5029 Press = 827.5292 +Volume = 10776.2918 +---------------- Step 1265000 ----- CPU = 13687.1222 (sec) ---------------- +TotEng = -3230.7398 KinEng = 658.5268 Temp = 305.1410 +PotEng = -3889.2666 E_bond = 0.1796 E_angle = 2.4077 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0981 +E_coul = 27039.7428 E_long = -31661.6948 Press = 345.7429 +Volume = 10966.3244 +---------------- Step 1270000 ----- CPU = 13742.6632 (sec) ---------------- +TotEng = -3320.7196 KinEng = 632.8561 Temp = 293.2460 +PotEng = -3953.5757 E_bond = 0.3570 E_angle = 2.8327 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.2737 +E_coul = 26969.8530 E_long = -31662.8921 Press = -268.6986 +Volume = 11048.3759 +---------------- Step 1275000 ----- CPU = 13799.6745 (sec) ---------------- +TotEng = -3343.7288 KinEng = 666.0714 Temp = 308.6370 +PotEng = -4009.8003 E_bond = 0.8746 E_angle = 1.8291 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3609 +E_coul = 26886.4301 E_long = -31665.2949 Press = 43.7491 +Volume = 10905.6884 +---------------- Step 1280000 ----- CPU = 13855.8494 (sec) ---------------- +TotEng = -3318.9914 KinEng = 682.3685 Temp = 316.1885 +PotEng = -4001.3600 E_bond = 1.4632 E_angle = 1.0074 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9092 +E_coul = 26890.0950 E_long = -31664.8348 Press = 487.3443 +Volume = 10880.5059 +---------------- Step 1285000 ----- CPU = 13911.1355 (sec) ---------------- +TotEng = -3350.7267 KinEng = 622.1146 Temp = 288.2687 +PotEng = -3972.8413 E_bond = 0.5713 E_angle = 2.2137 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7749 +E_coul = 26953.2952 E_long = -31662.6963 Press = -572.1852 +Volume = 11015.5118 +---------------- Step 1290000 ----- CPU = 13966.2914 (sec) ---------------- +TotEng = -3322.2728 KinEng = 617.1894 Temp = 285.9866 +PotEng = -3939.4622 E_bond = 0.6931 E_angle = 2.4818 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.4493 +E_coul = 26947.6534 E_long = -31664.7398 Press = 649.1396 +Volume = 10967.8942 +---------------- Step 1295000 ----- CPU = 14022.5483 (sec) ---------------- +TotEng = -3303.3403 KinEng = 648.3036 Temp = 300.4039 +PotEng = -3951.6439 E_bond = 1.1892 E_angle = 2.8779 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7265 +E_coul = 26977.6704 E_long = -31666.1078 Press = -154.1517 +Volume = 11140.9589 adapt lambda = 0.35 q1 = -0.084 q2 = 0.021 ----------------- Step 1300000 ----- CPU = 7069.4342 (sec) ---------------- -TotEng = -3274.9630 KinEng = 621.2636 Temp = 287.8744 -PotEng = -3896.2266 E_bond = 1.5342 E_angle = 1.2535 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6945 -E_coul = 27029.2485 E_long = -31695.9573 Press = 1227.7737 -Volume = 10799.7557 ----------------- Step 1305000 ----- CPU = 7095.0565 (sec) ---------------- -TotEng = -3268.4980 KinEng = 672.2952 Temp = 311.5209 -PotEng = -3940.7932 E_bond = 1.4408 E_angle = 0.5905 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3806 -E_coul = 27015.8279 E_long = -31694.0330 Press = -178.5521 -Volume = 10960.2594 ----------------- Step 1310000 ----- CPU = 7120.4278 (sec) ---------------- -TotEng = -3328.2740 KinEng = 619.5751 Temp = 287.0920 -PotEng = -3947.8491 E_bond = 0.9542 E_angle = 0.8871 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 833.9312 -E_coul = 26910.4210 E_long = -31694.0425 Press = 1326.5599 -Volume = 11177.1719 ----------------- Step 1315000 ----- CPU = 7146.3194 (sec) ---------------- -TotEng = -3247.7815 KinEng = 667.8363 Temp = 309.4547 -PotEng = -3915.6177 E_bond = 1.8061 E_angle = 1.4636 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0878 -E_coul = 27036.6809 E_long = -31690.6561 Press = 117.3163 -Volume = 11093.4622 ----------------- Step 1320000 ----- CPU = 7171.5547 (sec) ---------------- -TotEng = -3304.6089 KinEng = 649.6170 Temp = 301.0125 -PotEng = -3954.2258 E_bond = 0.7435 E_angle = 1.5309 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6273 -E_coul = 26987.4053 E_long = -31693.5328 Press = 457.7895 -Volume = 10825.4905 ----------------- Step 1325000 ----- CPU = 7199.1313 (sec) ---------------- -TotEng = -3270.5683 KinEng = 668.3207 Temp = 309.6792 -PotEng = -3938.8890 E_bond = 1.1369 E_angle = 1.0195 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.7326 -E_coul = 26975.2692 E_long = -31695.0474 Press = 334.1459 -Volume = 11107.9763 ----------------- Step 1330000 ----- CPU = 7225.8619 (sec) ---------------- -TotEng = -3310.4611 KinEng = 669.0881 Temp = 310.0348 -PotEng = -3979.5491 E_bond = 1.9371 E_angle = 0.7656 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.9832 -E_coul = 26906.9857 E_long = -31696.2208 Press = 1098.5915 -Volume = 10844.1859 ----------------- Step 1335000 ----- CPU = 7253.9041 (sec) ---------------- -TotEng = -3312.9310 KinEng = 656.9158 Temp = 304.3945 -PotEng = -3969.8468 E_bond = 1.5136 E_angle = 1.4045 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.2314 -E_coul = 26971.8749 E_long = -31695.8712 Press = -19.2273 -Volume = 10911.7585 ----------------- Step 1340000 ----- CPU = 7281.2292 (sec) ---------------- -TotEng = -3203.9697 KinEng = 691.9806 Temp = 320.6425 -PotEng = -3895.9503 E_bond = 0.6994 E_angle = 1.0775 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.0551 -E_coul = 27092.5336 E_long = -31695.3160 Press = 8.2418 -Volume = 10911.4785 ----------------- Step 1345000 ----- CPU = 7308.7419 (sec) ---------------- -TotEng = -3318.6890 KinEng = 643.2757 Temp = 298.0741 -PotEng = -3961.9647 E_bond = 1.0929 E_angle = 1.7694 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6037 -E_coul = 27025.9322 E_long = -31693.3628 Press = -767.5962 -Volume = 10922.8497 ----------------- Step 1350000 ----- CPU = 7336.0204 (sec) ---------------- -TotEng = -3319.1686 KinEng = 641.5486 Temp = 297.2738 -PotEng = -3960.7172 E_bond = 1.9280 E_angle = 0.5485 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.7153 -E_coul = 26937.5557 E_long = -31692.4646 Press = 534.8949 -Volume = 11249.9261 ----------------- Step 1355000 ----- CPU = 7363.3713 (sec) ---------------- -TotEng = -3326.8623 KinEng = 643.9839 Temp = 298.4023 -PotEng = -3970.8462 E_bond = 0.9183 E_angle = 1.2364 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7897 -E_coul = 26934.1639 E_long = -31694.9545 Press = 1295.7170 -Volume = 10685.6504 ----------------- Step 1360000 ----- CPU = 7390.2555 (sec) ---------------- -TotEng = -3253.7441 KinEng = 661.7183 Temp = 306.6199 -PotEng = -3915.4624 E_bond = 0.4821 E_angle = 2.7372 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5525 -E_coul = 27070.8839 E_long = -31694.1181 Press = -253.2631 -Volume = 10829.6387 ----------------- Step 1365000 ----- CPU = 7417.4512 (sec) ---------------- -TotEng = -3352.1309 KinEng = 631.8040 Temp = 292.7585 -PotEng = -3983.9348 E_bond = 0.6810 E_angle = 0.7494 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1812 -E_coul = 26982.7851 E_long = -31692.3315 Press = -406.1924 -Volume = 10782.7350 ----------------- Step 1370000 ----- CPU = 7445.1208 (sec) ---------------- -TotEng = -3348.7437 KinEng = 637.0426 Temp = 295.1859 -PotEng = -3985.7863 E_bond = 1.8737 E_angle = 0.8366 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9252 -E_coul = 26948.4174 E_long = -31693.8393 Press = -166.6027 -Volume = 11054.0288 ----------------- Step 1375000 ----- CPU = 7472.6061 (sec) ---------------- -TotEng = -3263.4059 KinEng = 678.7617 Temp = 314.5172 -PotEng = -3942.1676 E_bond = 0.2911 E_angle = 1.8886 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7966 -E_coul = 26999.9353 E_long = -31693.0792 Press = 124.3903 -Volume = 11087.9299 ----------------- Step 1380000 ----- CPU = 7499.4668 (sec) ---------------- -TotEng = -3283.5066 KinEng = 657.7417 Temp = 304.7772 -PotEng = -3941.2484 E_bond = 0.9340 E_angle = 0.6743 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5632 -E_coul = 26997.2635 E_long = -31695.6834 Press = -96.5252 -Volume = 11157.4291 ----------------- Step 1385000 ----- CPU = 7526.8484 (sec) ---------------- -TotEng = -3266.3039 KinEng = 659.4103 Temp = 305.5504 -PotEng = -3925.7142 E_bond = 1.5770 E_angle = 0.4993 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.2188 -E_coul = 27038.6245 E_long = -31691.6339 Press = -474.3327 -Volume = 11145.4038 ----------------- Step 1390000 ----- CPU = 7555.0972 (sec) ---------------- -TotEng = -3305.0745 KinEng = 682.1547 Temp = 316.0895 -PotEng = -3987.2292 E_bond = 1.1771 E_angle = 2.5019 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.2406 -E_coul = 26918.7893 E_long = -31691.9382 Press = 329.1179 -Volume = 11052.6588 ----------------- Step 1395000 ----- CPU = 7582.2081 (sec) ---------------- -TotEng = -3344.0018 KinEng = 631.3999 Temp = 292.5713 -PotEng = -3975.4018 E_bond = 1.5276 E_angle = 1.8097 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9535 -E_coul = 26969.1757 E_long = -31693.8683 Press = -171.8782 -Volume = 10997.6565 +---------------- Step 1300000 ----- CPU = 14073.6342 (sec) ---------------- +TotEng = -3304.7431 KinEng = 653.2293 Temp = 302.6863 +PotEng = -3957.9723 E_bond = 1.9573 E_angle = 1.4162 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.6845 +E_coul = 26922.4726 E_long = -31667.5029 Press = 584.9789 +Volume = 11012.7361 +---------------- Step 1305000 ----- CPU = 14103.0443 (sec) ---------------- +TotEng = -3215.2628 KinEng = 708.5469 Temp = 328.3188 +PotEng = -3923.8097 E_bond = 0.2392 E_angle = 1.8342 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.3093 +E_coul = 26982.3941 E_long = -31660.5866 Press = 356.6993 +Volume = 11029.9840 +---------------- Step 1310000 ----- CPU = 14133.2183 (sec) ---------------- +TotEng = -3304.8145 KinEng = 679.5105 Temp = 314.8642 +PotEng = -3984.3250 E_bond = 0.6060 E_angle = 3.0563 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.8096 +E_coul = 26967.8033 E_long = -31663.6002 Press = -828.5184 +Volume = 10993.9070 +---------------- Step 1315000 ----- CPU = 14166.0648 (sec) ---------------- +TotEng = -3317.9241 KinEng = 638.8056 Temp = 296.0028 +PotEng = -3956.7297 E_bond = 0.7064 E_angle = 1.3730 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3368 +E_coul = 26983.3754 E_long = -31664.5214 Press = -204.5837 +Volume = 10777.9546 +---------------- Step 1320000 ----- CPU = 14210.0305 (sec) ---------------- +TotEng = -3287.8579 KinEng = 625.2488 Temp = 289.7210 +PotEng = -3913.1067 E_bond = 0.4570 E_angle = 3.3286 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9157 +E_coul = 27024.4440 E_long = -31661.2521 Press = 79.4368 +Volume = 10885.6092 +---------------- Step 1325000 ----- CPU = 14241.3161 (sec) ---------------- +TotEng = -3262.2594 KinEng = 656.3227 Temp = 304.1197 +PotEng = -3918.5821 E_bond = 1.5524 E_angle = 0.7340 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6921 +E_coul = 26975.3296 E_long = -31662.8902 Press = 1107.8443 +Volume = 11062.6125 +---------------- Step 1330000 ----- CPU = 14272.7828 (sec) ---------------- +TotEng = -3306.2048 KinEng = 641.9771 Temp = 297.4724 +PotEng = -3948.1818 E_bond = 1.3463 E_angle = 1.8422 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.5304 +E_coul = 27040.2110 E_long = -31664.1117 Press = -1489.7134 +Volume = 11033.1843 +---------------- Step 1335000 ----- CPU = 14312.3493 (sec) ---------------- +TotEng = -3272.2536 KinEng = 642.7182 Temp = 297.8158 +PotEng = -3914.9717 E_bond = 1.3329 E_angle = 0.7172 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9784 +E_coul = 26980.5711 E_long = -31662.5714 Press = 588.6926 +Volume = 10977.1415 +---------------- Step 1340000 ----- CPU = 14358.2451 (sec) ---------------- +TotEng = -3270.7375 KinEng = 672.2225 Temp = 311.4872 +PotEng = -3942.9600 E_bond = 0.5292 E_angle = 1.7452 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3156 +E_coul = 26989.3369 E_long = -31665.8870 Press = 95.9687 +Volume = 10779.3919 +---------------- Step 1345000 ----- CPU = 14406.9741 (sec) ---------------- +TotEng = -3250.9746 KinEng = 683.4955 Temp = 316.7107 +PotEng = -3934.4701 E_bond = 0.3029 E_angle = 2.0141 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.1855 +E_coul = 27072.3781 E_long = -31661.3507 Press = -1191.4691 +Volume = 10779.9897 +---------------- Step 1350000 ----- CPU = 14457.7631 (sec) ---------------- +TotEng = -3342.6557 KinEng = 627.2900 Temp = 290.6668 +PotEng = -3969.9457 E_bond = 0.5707 E_angle = 2.1130 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.0934 +E_coul = 26934.8103 E_long = -31661.5331 Press = -401.3256 +Volume = 11232.0522 +---------------- Step 1355000 ----- CPU = 14514.2210 (sec) ---------------- +TotEng = -3252.5314 KinEng = 638.5621 Temp = 295.8900 +PotEng = -3891.0935 E_bond = 1.1444 E_angle = 1.3323 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.7202 +E_coul = 27026.1642 E_long = -31663.4546 Press = 906.2109 +Volume = 10858.7267 +---------------- Step 1360000 ----- CPU = 14570.7195 (sec) ---------------- +TotEng = -3312.1354 KinEng = 624.8092 Temp = 289.5173 +PotEng = -3936.9446 E_bond = 0.6526 E_angle = 1.6946 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.5173 +E_coul = 26993.7917 E_long = -31663.6007 Press = -276.7405 +Volume = 11068.2413 +---------------- Step 1365000 ----- CPU = 14626.6705 (sec) ---------------- +TotEng = -3248.3527 KinEng = 647.2495 Temp = 299.9154 +PotEng = -3895.6022 E_bond = 0.8288 E_angle = 1.4290 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4068 +E_coul = 27016.3461 E_long = -31663.6129 Press = 530.7825 +Volume = 10973.8717 +---------------- Step 1370000 ----- CPU = 14682.3835 (sec) ---------------- +TotEng = -3279.4683 KinEng = 665.7526 Temp = 308.4892 +PotEng = -3945.2209 E_bond = 0.5811 E_angle = 0.6453 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.2216 +E_coul = 26898.3529 E_long = -31667.0217 Press = 1550.8931 +Volume = 11087.1233 +---------------- Step 1375000 ----- CPU = 14737.5218 (sec) ---------------- +TotEng = -3293.1160 KinEng = 646.7970 Temp = 299.7058 +PotEng = -3939.9130 E_bond = 0.4985 E_angle = 2.0796 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0052 +E_coul = 27017.0012 E_long = -31666.4976 Press = -840.8083 +Volume = 10964.5867 +---------------- Step 1380000 ----- CPU = 14792.5090 (sec) ---------------- +TotEng = -3309.3232 KinEng = 640.3064 Temp = 296.6982 +PotEng = -3949.6296 E_bond = 0.4432 E_angle = 1.4120 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6064 +E_coul = 26980.6871 E_long = -31666.7783 Press = -218.7087 +Volume = 11004.7381 +---------------- Step 1385000 ----- CPU = 14847.7548 (sec) ---------------- +TotEng = -3329.2099 KinEng = 645.6234 Temp = 299.1620 +PotEng = -3974.8333 E_bond = 1.0062 E_angle = 1.2727 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4204 +E_coul = 26976.9310 E_long = -31662.4636 Press = -787.5025 +Volume = 10895.1907 +---------------- Step 1390000 ----- CPU = 14903.2887 (sec) ---------------- +TotEng = -3295.5645 KinEng = 647.9406 Temp = 300.2357 +PotEng = -3943.5051 E_bond = 0.4534 E_angle = 2.1909 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3393 +E_coul = 26967.2295 E_long = -31662.7182 Press = 169.6535 +Volume = 11004.2749 +---------------- Step 1395000 ----- CPU = 14959.4472 (sec) ---------------- +TotEng = -3229.9399 KinEng = 665.6313 Temp = 308.4330 +PotEng = -3895.5713 E_bond = 0.8628 E_angle = 2.2199 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 651.1647 +E_coul = 27112.8921 E_long = -31662.7108 Press = -1631.2748 +Volume = 11171.1394 adapt lambda = 0.3 q1 = -0.072 q2 = 0.018 ----------------- Step 1400000 ----- CPU = 7609.1362 (sec) ---------------- -TotEng = -3285.5450 KinEng = 648.2703 Temp = 300.3885 -PotEng = -3933.8153 E_bond = 1.7913 E_angle = 1.0400 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1581 -E_coul = 27059.7082 E_long = -31693.5129 Press = -1012.2235 -Volume = 11136.3065 ----------------- Step 1405000 ----- CPU = 7635.1799 (sec) ---------------- -TotEng = -3349.3191 KinEng = 627.7956 Temp = 290.9011 -PotEng = -3977.1148 E_bond = 1.8339 E_angle = 1.0385 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.5984 -E_coul = 26979.1248 E_long = -31695.7104 Press = -483.6955 -Volume = 10987.4492 ----------------- Step 1410000 ----- CPU = 7660.9112 (sec) ---------------- -TotEng = -3311.6797 KinEng = 645.0790 Temp = 298.9097 -PotEng = -3956.7587 E_bond = 1.4761 E_angle = 0.9880 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.7525 -E_coul = 26959.7401 E_long = -31692.7154 Press = 1003.2311 -Volume = 10661.4471 ----------------- Step 1415000 ----- CPU = 7686.9275 (sec) ---------------- -TotEng = -3271.1534 KinEng = 667.5977 Temp = 309.3442 -PotEng = -3938.7511 E_bond = 0.3691 E_angle = 0.4920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.6789 -E_coul = 26966.8912 E_long = -31691.1823 Press = 946.9302 -Volume = 10977.5509 ----------------- Step 1420000 ----- CPU = 7712.3087 (sec) ---------------- -TotEng = -3340.9367 KinEng = 646.1181 Temp = 299.3912 -PotEng = -3987.0548 E_bond = 1.2612 E_angle = 1.4588 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.8760 -E_coul = 26884.3948 E_long = -31695.0456 Press = 1492.1162 -Volume = 10796.0263 ----------------- Step 1425000 ----- CPU = 7739.6253 (sec) ---------------- -TotEng = -3322.8355 KinEng = 677.1751 Temp = 313.7821 -PotEng = -4000.0105 E_bond = 1.3728 E_angle = 1.5880 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.6057 -E_coul = 26886.2696 E_long = -31695.8467 Press = 539.0971 -Volume = 11158.3902 ----------------- Step 1430000 ----- CPU = 7766.4863 (sec) ---------------- -TotEng = -3285.0002 KinEng = 684.4486 Temp = 317.1524 -PotEng = -3969.4487 E_bond = 0.2693 E_angle = 0.8036 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5333 -E_coul = 26977.3801 E_long = -31696.4350 Press = -55.4991 -Volume = 10958.3502 ----------------- Step 1435000 ----- CPU = 7793.6904 (sec) ---------------- -TotEng = -3286.9030 KinEng = 676.2000 Temp = 313.3303 -PotEng = -3963.1031 E_bond = 0.3624 E_angle = 0.3994 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.4827 -E_coul = 26925.5061 E_long = -31691.8536 Press = 1522.9143 -Volume = 10790.3346 ----------------- Step 1440000 ----- CPU = 7820.9068 (sec) ---------------- -TotEng = -3331.6040 KinEng = 654.0133 Temp = 303.0496 -PotEng = -3985.6173 E_bond = 0.8120 E_angle = 2.2838 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6788 -E_coul = 26936.8622 E_long = -31695.2541 Press = 244.2123 -Volume = 10949.5152 ----------------- Step 1445000 ----- CPU = 7848.6596 (sec) ---------------- -TotEng = -3297.9548 KinEng = 665.2912 Temp = 308.2754 -PotEng = -3963.2460 E_bond = 1.1938 E_angle = 1.0882 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3868 -E_coul = 26983.6187 E_long = -31694.5336 Press = -90.5233 -Volume = 11065.7085 ----------------- Step 1450000 ----- CPU = 7876.1396 (sec) ---------------- -TotEng = -3323.8666 KinEng = 619.1597 Temp = 286.8995 -PotEng = -3943.0263 E_bond = 0.7421 E_angle = 2.2701 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.8099 -E_coul = 26959.7479 E_long = -31696.5962 Press = 1401.6708 -Volume = 10643.0607 ----------------- Step 1455000 ----- CPU = 7903.5179 (sec) ---------------- -TotEng = -3306.9225 KinEng = 629.0447 Temp = 291.4799 -PotEng = -3935.9673 E_bond = 2.8365 E_angle = 0.9752 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.6356 -E_coul = 27044.0856 E_long = -31694.5001 Press = -830.5730 -Volume = 11270.2852 ----------------- Step 1460000 ----- CPU = 7930.9711 (sec) ---------------- -TotEng = -3322.4348 KinEng = 612.5377 Temp = 283.8311 -PotEng = -3934.9726 E_bond = 0.7906 E_angle = 2.5112 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.9638 -E_coul = 27044.9342 E_long = -31695.1723 Press = -927.7733 -Volume = 11084.2787 ----------------- Step 1465000 ----- CPU = 7958.1856 (sec) ---------------- -TotEng = -3348.0064 KinEng = 655.2591 Temp = 303.6269 -PotEng = -4003.2655 E_bond = 0.1371 E_angle = 0.5581 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3819 -E_coul = 26960.7050 E_long = -31695.0476 Press = -1042.8363 -Volume = 11174.0508 ----------------- Step 1470000 ----- CPU = 7985.1550 (sec) ---------------- -TotEng = -3328.0812 KinEng = 661.6457 Temp = 306.5862 -PotEng = -3989.7269 E_bond = 0.6171 E_angle = 1.4051 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 832.8967 -E_coul = 26871.4912 E_long = -31696.1370 Press = 1676.8322 -Volume = 10855.8109 ----------------- Step 1475000 ----- CPU = 8013.1658 (sec) ---------------- -TotEng = -3363.7013 KinEng = 639.9173 Temp = 296.5179 -PotEng = -4003.6186 E_bond = 1.2076 E_angle = 0.5484 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9632 -E_coul = 26950.9431 E_long = -31695.2809 Press = -603.7291 -Volume = 10926.0037 ----------------- Step 1480000 ----- CPU = 8040.2825 (sec) ---------------- -TotEng = -3349.2264 KinEng = 628.0270 Temp = 291.0084 -PotEng = -3977.2535 E_bond = 1.1924 E_angle = 0.9478 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.5648 -E_coul = 26895.3842 E_long = -31694.3427 Press = 1638.9668 -Volume = 10794.3286 ----------------- Step 1485000 ----- CPU = 8067.3442 (sec) ---------------- -TotEng = -3335.7594 KinEng = 618.3992 Temp = 286.5471 -PotEng = -3954.1585 E_bond = 1.2735 E_angle = 1.6961 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.5858 -E_coul = 26951.3481 E_long = -31692.0620 Press = 439.2087 -Volume = 11156.0859 ----------------- Step 1490000 ----- CPU = 8094.3996 (sec) ---------------- -TotEng = -3332.0572 KinEng = 637.4438 Temp = 295.3718 -PotEng = -3969.5010 E_bond = 2.2634 E_angle = 1.9530 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.6903 -E_coul = 26994.8033 E_long = -31696.2110 Press = -380.1469 -Volume = 10872.4872 ----------------- Step 1495000 ----- CPU = 8122.1505 (sec) ---------------- -TotEng = -3262.9741 KinEng = 655.6830 Temp = 303.8233 -PotEng = -3918.6571 E_bond = 0.1459 E_angle = 1.3941 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.6193 -E_coul = 27068.3139 E_long = -31695.1303 Press = 33.0993 -Volume = 10708.9018 +---------------- Step 1400000 ----- CPU = 15015.4331 (sec) ---------------- +TotEng = -3317.3131 KinEng = 653.5855 Temp = 302.8513 +PotEng = -3970.8985 E_bond = 0.6703 E_angle = 1.6504 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.9000 +E_coul = 27012.5121 E_long = -31666.6314 Press = -1586.1033 +Volume = 11085.9008 +---------------- Step 1405000 ----- CPU = 15066.4883 (sec) ---------------- +TotEng = -3285.6087 KinEng = 656.0380 Temp = 303.9878 +PotEng = -3941.6467 E_bond = 1.0710 E_angle = 1.2033 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2889 +E_coul = 26952.5779 E_long = -31659.7879 Press = 921.2034 +Volume = 10907.8057 +---------------- Step 1410000 ----- CPU = 15117.8204 (sec) ---------------- +TotEng = -3311.5868 KinEng = 646.5915 Temp = 299.6106 +PotEng = -3958.1783 E_bond = 0.4270 E_angle = 1.3528 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0031 +E_coul = 26960.2515 E_long = -31664.2126 Press = -114.6279 +Volume = 10984.8573 +---------------- Step 1415000 ----- CPU = 15169.3271 (sec) ---------------- +TotEng = -3287.6729 KinEng = 661.2554 Temp = 306.4054 +PotEng = -3948.9283 E_bond = 0.3750 E_angle = 0.7617 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7049 +E_coul = 26993.5426 E_long = -31664.3125 Press = -243.6579 +Volume = 10848.9629 +---------------- Step 1420000 ----- CPU = 15220.6801 (sec) ---------------- +TotEng = -3312.5478 KinEng = 633.6262 Temp = 293.6028 +PotEng = -3946.1739 E_bond = 0.7362 E_angle = 2.7047 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1566 +E_coul = 26971.3279 E_long = -31665.0993 Press = -153.9362 +Volume = 10936.5655 +---------------- Step 1425000 ----- CPU = 15274.9601 (sec) ---------------- +TotEng = -3336.6765 KinEng = 643.9903 Temp = 298.4053 +PotEng = -3980.6668 E_bond = 1.5293 E_angle = 1.0037 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3703 +E_coul = 26908.3699 E_long = -31663.9400 Press = 777.5531 +Volume = 10824.0073 +---------------- Step 1430000 ----- CPU = 15330.5742 (sec) ---------------- +TotEng = -3347.0012 KinEng = 651.0303 Temp = 301.6674 +PotEng = -3998.0315 E_bond = 0.8112 E_angle = 2.0469 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.2598 +E_coul = 26877.3297 E_long = -31661.4790 Press = 896.3605 +Volume = 10669.5750 +---------------- Step 1435000 ----- CPU = 15385.7565 (sec) ---------------- +TotEng = -3301.0418 KinEng = 665.2810 Temp = 308.2707 +PotEng = -3966.3228 E_bond = 0.7997 E_angle = 1.1901 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6593 +E_coul = 26941.5078 E_long = -31664.4796 Press = 622.0591 +Volume = 10678.9121 +---------------- Step 1440000 ----- CPU = 15443.7456 (sec) ---------------- +TotEng = -3285.6461 KinEng = 662.8423 Temp = 307.1407 +PotEng = -3948.4884 E_bond = 0.7053 E_angle = 1.3588 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.7767 +E_coul = 26987.3150 E_long = -31660.6442 Press = -414.2411 +Volume = 10859.1096 +---------------- Step 1445000 ----- CPU = 15499.8929 (sec) ---------------- +TotEng = -3276.0111 KinEng = 654.7420 Temp = 303.3873 +PotEng = -3930.7531 E_bond = 0.7192 E_angle = 0.8099 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9816 +E_coul = 27014.1894 E_long = -31665.4532 Press = -778.0223 +Volume = 11110.1398 +---------------- Step 1450000 ----- CPU = 15554.8824 (sec) ---------------- +TotEng = -3299.0017 KinEng = 641.4360 Temp = 297.2217 +PotEng = -3940.4377 E_bond = 0.7937 E_angle = 1.9428 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0318 +E_coul = 26995.3944 E_long = -31664.6005 Press = -313.9034 +Volume = 10989.5636 +---------------- Step 1455000 ----- CPU = 15602.9061 (sec) ---------------- +TotEng = -3262.1136 KinEng = 669.1343 Temp = 310.0562 +PotEng = -3931.2479 E_bond = 0.8779 E_angle = 1.2231 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9859 +E_coul = 26964.3157 E_long = -31662.6506 Press = 535.0083 +Volume = 10923.5873 +---------------- Step 1460000 ----- CPU = 15651.0077 (sec) ---------------- +TotEng = -3266.1447 KinEng = 661.6920 Temp = 306.6077 +PotEng = -3927.8367 E_bond = 0.8377 E_angle = 2.6058 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4326 +E_coul = 26990.2660 E_long = -31665.9787 Press = 368.6099 +Volume = 10917.9315 +---------------- Step 1465000 ----- CPU = 15700.3491 (sec) ---------------- +TotEng = -3228.5045 KinEng = 656.5113 Temp = 304.2071 +PotEng = -3885.0158 E_bond = 0.4182 E_angle = 1.6114 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.7164 +E_coul = 27096.4056 E_long = -31665.1673 Press = -891.5643 +Volume = 11120.2274 +---------------- Step 1470000 ----- CPU = 15756.2018 (sec) ---------------- +TotEng = -3261.2212 KinEng = 657.6479 Temp = 304.7337 +PotEng = -3918.8691 E_bond = 0.2877 E_angle = 0.9805 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9073 +E_coul = 26989.9444 E_long = -31664.9890 Press = 1072.0049 +Volume = 10794.2638 +---------------- Step 1475000 ----- CPU = 15810.5372 (sec) ---------------- +TotEng = -3325.3372 KinEng = 617.1963 Temp = 285.9897 +PotEng = -3942.5335 E_bond = 0.6371 E_angle = 2.2294 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2281 +E_coul = 26962.9902 E_long = -31661.6183 Press = 126.1189 +Volume = 10996.7278 +---------------- Step 1480000 ----- CPU = 15866.6037 (sec) ---------------- +TotEng = -3319.7681 KinEng = 626.1140 Temp = 290.1219 +PotEng = -3945.8821 E_bond = 1.1567 E_angle = 0.4945 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.0965 +E_coul = 26933.8011 E_long = -31665.4309 Press = 798.6435 +Volume = 10888.5567 +---------------- Step 1485000 ----- CPU = 15919.9725 (sec) ---------------- +TotEng = -3355.4047 KinEng = 627.9774 Temp = 290.9854 +PotEng = -3983.3821 E_bond = 0.7517 E_angle = 1.6449 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.4901 +E_coul = 26914.7294 E_long = -31658.9982 Press = -239.0272 +Volume = 11027.9748 +---------------- Step 1490000 ----- CPU = 15976.5688 (sec) ---------------- +TotEng = -3274.1863 KinEng = 623.0182 Temp = 288.6874 +PotEng = -3897.2046 E_bond = 0.1468 E_angle = 2.7576 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.8871 +E_coul = 27087.5344 E_long = -31663.5305 Press = -1017.4990 +Volume = 11138.1135 +---------------- Step 1495000 ----- CPU = 16032.6429 (sec) ---------------- +TotEng = -3312.7530 KinEng = 675.2314 Temp = 312.8814 +PotEng = -3987.9844 E_bond = 1.1495 E_angle = 2.0288 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.6253 +E_coul = 26914.3578 E_long = -31662.1458 Press = -114.7534 +Volume = 11132.3161 adapt lambda = 0.25 q1 = -0.06 q2 = 0.015 ----------------- Step 1500000 ----- CPU = 8150.3310 (sec) ---------------- -TotEng = -3325.4073 KinEng = 630.4749 Temp = 292.1426 -PotEng = -3955.8821 E_bond = 0.5413 E_angle = 1.4966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.6882 -E_coul = 27030.1949 E_long = -31692.8031 Press = -849.6389 -Volume = 10879.8517 ----------------- Step 1505000 ----- CPU = 8175.6880 (sec) ---------------- -TotEng = -3277.4714 KinEng = 654.5937 Temp = 303.3186 -PotEng = -3932.0651 E_bond = 1.2305 E_angle = 2.1146 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0427 -E_coul = 27022.8086 E_long = -31693.2615 Press = 206.8458 -Volume = 10902.4895 ----------------- Step 1510000 ----- CPU = 8201.5251 (sec) ---------------- -TotEng = -3278.1861 KinEng = 665.3774 Temp = 308.3154 -PotEng = -3943.5635 E_bond = 0.9944 E_angle = 1.4733 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.3321 -E_coul = 26999.1833 E_long = -31692.5466 Press = 53.9746 -Volume = 10828.6133 ----------------- Step 1515000 ----- CPU = 8227.4348 (sec) ---------------- -TotEng = -3333.2820 KinEng = 659.7864 Temp = 305.7247 -PotEng = -3993.0684 E_bond = 0.5963 E_angle = 1.6998 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9952 -E_coul = 26952.8461 E_long = -31695.2059 Press = -78.1426 -Volume = 10738.4422 ----------------- Step 1520000 ----- CPU = 8252.9661 (sec) ---------------- -TotEng = -3356.3053 KinEng = 657.5225 Temp = 304.6757 -PotEng = -4013.8278 E_bond = 0.6866 E_angle = 1.5111 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.6470 -E_coul = 26871.5268 E_long = -31694.1994 Press = 783.8902 -Volume = 10993.6730 ----------------- Step 1525000 ----- CPU = 8280.3658 (sec) ---------------- -TotEng = -3287.6951 KinEng = 660.1651 Temp = 305.9002 -PotEng = -3947.8602 E_bond = 0.7354 E_angle = 0.7142 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.2280 -E_coul = 27062.7218 E_long = -31696.2596 Press = -1107.6557 -Volume = 10943.7564 ----------------- Step 1530000 ----- CPU = 8307.8286 (sec) ---------------- -TotEng = -3256.0973 KinEng = 653.1340 Temp = 302.6422 -PotEng = -3909.2313 E_bond = 0.6984 E_angle = 2.0919 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.7701 -E_coul = 26981.1946 E_long = -31688.9863 Press = 1313.1927 -Volume = 10947.4266 ----------------- Step 1535000 ----- CPU = 8334.9914 (sec) ---------------- -TotEng = -3344.8902 KinEng = 655.0063 Temp = 303.5097 -PotEng = -3999.8965 E_bond = 1.7332 E_angle = 2.3257 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8141 -E_coul = 26948.8069 E_long = -31693.5765 Press = -806.7972 -Volume = 11188.8809 ----------------- Step 1540000 ----- CPU = 8362.6183 (sec) ---------------- -TotEng = -3275.9071 KinEng = 652.1651 Temp = 302.1932 -PotEng = -3928.0722 E_bond = 0.1318 E_angle = 1.0173 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5136 -E_coul = 27013.7053 E_long = -31695.4402 Press = -43.4400 -Volume = 11246.3278 ----------------- Step 1545000 ----- CPU = 8389.9742 (sec) ---------------- -TotEng = -3354.8450 KinEng = 665.4867 Temp = 308.3660 -PotEng = -4020.3316 E_bond = 1.5260 E_angle = 1.9060 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.6319 -E_coul = 26910.3209 E_long = -31696.7164 Press = 152.6087 -Volume = 10786.4722 ----------------- Step 1550000 ----- CPU = 8417.2320 (sec) ---------------- -TotEng = -3320.3627 KinEng = 634.5305 Temp = 294.0219 -PotEng = -3954.8932 E_bond = 0.7235 E_angle = 1.1898 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6052 -E_coul = 26996.8638 E_long = -31692.2755 Press = -505.9203 -Volume = 11083.7917 ----------------- Step 1555000 ----- CPU = 8444.9389 (sec) ---------------- -TotEng = -3339.8810 KinEng = 648.1677 Temp = 300.3409 -PotEng = -3988.0487 E_bond = 0.6038 E_angle = 1.9649 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.0996 -E_coul = 26899.3137 E_long = -31697.0308 Press = 776.1330 -Volume = 10976.4005 ----------------- Step 1560000 ----- CPU = 8472.3354 (sec) ---------------- -TotEng = -3321.7657 KinEng = 647.7661 Temp = 300.1548 -PotEng = -3969.5318 E_bond = 1.3673 E_angle = 0.7203 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2523 -E_coul = 26942.4503 E_long = -31694.3220 Press = 327.3877 -Volume = 10916.5363 ----------------- Step 1565000 ----- CPU = 8500.4710 (sec) ---------------- -TotEng = -3277.9640 KinEng = 657.6301 Temp = 304.7255 -PotEng = -3935.5940 E_bond = 1.0431 E_angle = 1.1382 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.9414 -E_coul = 27067.5406 E_long = -31695.2573 Press = -586.5674 -Volume = 10855.5984 ----------------- Step 1570000 ----- CPU = 8528.4703 (sec) ---------------- -TotEng = -3289.4433 KinEng = 661.8997 Temp = 306.7039 -PotEng = -3951.3430 E_bond = 1.2116 E_angle = 0.8559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.6083 -E_coul = 27033.6330 E_long = -31694.6517 Press = -453.1678 -Volume = 10865.4974 ----------------- Step 1575000 ----- CPU = 8556.0025 (sec) ---------------- -TotEng = -3290.3077 KinEng = 664.9931 Temp = 308.1373 -PotEng = -3955.3008 E_bond = 0.3308 E_angle = 1.4449 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4044 -E_coul = 27009.7734 E_long = -31693.2543 Press = -317.1263 -Volume = 10869.9991 ----------------- Step 1580000 ----- CPU = 8583.6837 (sec) ---------------- -TotEng = -3269.8667 KinEng = 639.3209 Temp = 296.2416 -PotEng = -3909.1876 E_bond = 1.6929 E_angle = 1.3154 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.8130 -E_coul = 27060.9662 E_long = -31693.9751 Press = 93.1817 -Volume = 10755.9403 ----------------- Step 1585000 ----- CPU = 8611.3949 (sec) ---------------- -TotEng = -3233.6231 KinEng = 660.3608 Temp = 305.9908 -PotEng = -3893.9839 E_bond = 0.6758 E_angle = 0.7793 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.8764 -E_coul = 27063.0147 E_long = -31691.3300 Press = 307.7101 -Volume = 11003.8004 ----------------- Step 1590000 ----- CPU = 8639.2743 (sec) ---------------- -TotEng = -3274.2887 KinEng = 642.1472 Temp = 297.5512 -PotEng = -3916.4359 E_bond = 1.1433 E_angle = 1.6913 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.5291 -E_coul = 27051.6263 E_long = -31694.4258 Press = -95.5783 -Volume = 10921.6528 ----------------- Step 1595000 ----- CPU = 8666.7473 (sec) ---------------- -TotEng = -3300.2658 KinEng = 669.5008 Temp = 310.2260 -PotEng = -3969.7666 E_bond = 0.9152 E_angle = 1.4235 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8281 -E_coul = 26957.9340 E_long = -31695.8674 Press = -155.2841 -Volume = 11220.2433 +---------------- Step 1500000 ----- CPU = 16089.4287 (sec) ---------------- +TotEng = -3337.9769 KinEng = 664.2637 Temp = 307.7993 +PotEng = -4002.2407 E_bond = 1.3835 E_angle = 1.7003 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6657 +E_coul = 26891.8661 E_long = -31658.8562 Press = -383.6658 +Volume = 11058.0715 +---------------- Step 1505000 ----- CPU = 16142.4435 (sec) ---------------- +TotEng = -3329.9798 KinEng = 673.9625 Temp = 312.2935 +PotEng = -4003.9423 E_bond = 0.6694 E_angle = 0.9481 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6327 +E_coul = 26906.8353 E_long = -31665.0278 Press = 149.6524 +Volume = 10811.6685 +---------------- Step 1510000 ----- CPU = 16194.3226 (sec) ---------------- +TotEng = -3212.7550 KinEng = 678.5175 Temp = 314.4041 +PotEng = -3891.2725 E_bond = 1.9809 E_angle = 0.8948 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6808 +E_coul = 27040.3731 E_long = -31665.2020 Press = 481.1014 +Volume = 10981.3032 +---------------- Step 1515000 ----- CPU = 16245.4559 (sec) ---------------- +TotEng = -3246.4123 KinEng = 637.2113 Temp = 295.2641 +PotEng = -3883.6236 E_bond = 0.3455 E_angle = 1.8222 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5488 +E_coul = 27056.1014 E_long = -31663.4415 Press = 629.4147 +Volume = 10640.1254 +---------------- Step 1520000 ----- CPU = 16297.3549 (sec) ---------------- +TotEng = -3301.6089 KinEng = 679.9821 Temp = 315.0827 +PotEng = -3981.5911 E_bond = 0.5564 E_angle = 1.2458 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3214 +E_coul = 26946.4965 E_long = -31664.2112 Press = -84.2162 +Volume = 10834.1588 +---------------- Step 1525000 ----- CPU = 16352.2604 (sec) ---------------- +TotEng = -3308.3619 KinEng = 620.1241 Temp = 287.3464 +PotEng = -3928.4860 E_bond = 1.3561 E_angle = 2.9774 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7206 +E_coul = 27003.1355 E_long = -31663.6756 Press = -427.5060 +Volume = 11076.2123 +---------------- Step 1530000 ----- CPU = 16406.5604 (sec) ---------------- +TotEng = -3288.1743 KinEng = 617.9516 Temp = 286.3397 +PotEng = -3906.1259 E_bond = 1.2235 E_angle = 2.2998 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6335 +E_coul = 27031.6293 E_long = -31664.9121 Press = -256.3932 +Volume = 11149.1609 +---------------- Step 1535000 ----- CPU = 16461.5409 (sec) ---------------- +TotEng = -3341.5184 KinEng = 612.0889 Temp = 283.6231 +PotEng = -3953.6073 E_bond = 0.5810 E_angle = 3.0597 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2890 +E_coul = 26958.7175 E_long = -31662.2545 Press = -173.7822 +Volume = 11002.6660 +---------------- Step 1540000 ----- CPU = 16516.0680 (sec) ---------------- +TotEng = -3294.1042 KinEng = 660.4022 Temp = 306.0100 +PotEng = -3954.5064 E_bond = 0.2403 E_angle = 2.1375 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.9769 +E_coul = 26982.8791 E_long = -31664.7402 Press = 71.9012 +Volume = 10730.8333 +---------------- Step 1545000 ----- CPU = 16572.7912 (sec) ---------------- +TotEng = -3262.7172 KinEng = 627.7084 Temp = 290.8607 +PotEng = -3890.4255 E_bond = 1.7924 E_angle = 1.0452 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6162 +E_coul = 27015.8443 E_long = -31659.7237 Press = 1046.1487 +Volume = 10719.9553 +---------------- Step 1550000 ----- CPU = 16628.0748 (sec) ---------------- +TotEng = -3278.8854 KinEng = 673.2311 Temp = 311.9545 +PotEng = -3952.1165 E_bond = 0.8360 E_angle = 2.9525 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8873 +E_coul = 26933.1492 E_long = -31662.9416 Press = 536.3781 +Volume = 11037.7997 +---------------- Step 1555000 ----- CPU = 16682.1036 (sec) ---------------- +TotEng = -3257.0402 KinEng = 656.8299 Temp = 304.3547 +PotEng = -3913.8701 E_bond = 1.1856 E_angle = 3.2314 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0520 +E_coul = 27032.7038 E_long = -31664.0429 Press = -365.7462 +Volume = 10844.3969 +---------------- Step 1560000 ----- CPU = 16737.6756 (sec) ---------------- +TotEng = -3235.5482 KinEng = 651.7773 Temp = 302.0135 +PotEng = -3887.3255 E_bond = 2.1877 E_angle = 2.0827 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.9912 +E_coul = 27102.4423 E_long = -31664.0295 Press = -677.4275 +Volume = 11134.4350 +---------------- Step 1565000 ----- CPU = 16793.2126 (sec) ---------------- +TotEng = -3328.7427 KinEng = 632.7729 Temp = 293.2075 +PotEng = -3961.5156 E_bond = 0.9620 E_angle = 3.0958 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0076 +E_coul = 26947.5200 E_long = -31663.1009 Press = -239.5241 +Volume = 10937.9723 +---------------- Step 1570000 ----- CPU = 16849.6892 (sec) ---------------- +TotEng = -3287.2503 KinEng = 632.8271 Temp = 293.2326 +PotEng = -3920.0774 E_bond = 1.4786 E_angle = 3.5347 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9993 +E_coul = 26990.0411 E_long = -31666.1310 Press = -372.8747 +Volume = 11296.0839 +---------------- Step 1575000 ----- CPU = 16905.7504 (sec) ---------------- +TotEng = -3297.7877 KinEng = 658.8329 Temp = 305.2829 +PotEng = -3956.6206 E_bond = 0.9368 E_angle = 5.8334 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.0491 +E_coul = 26977.6439 E_long = -31665.0837 Press = -1119.3879 +Volume = 11323.3439 +---------------- Step 1580000 ----- CPU = 16961.3847 (sec) ---------------- +TotEng = -3330.2836 KinEng = 651.0172 Temp = 301.6613 +PotEng = -3981.3009 E_bond = 1.0208 E_angle = 2.5019 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0470 +E_coul = 26909.9009 E_long = -31663.7715 Press = 110.1050 +Volume = 11013.5522 +---------------- Step 1585000 ----- CPU = 17016.0730 (sec) ---------------- +TotEng = -3306.0829 KinEng = 646.9743 Temp = 299.7879 +PotEng = -3953.0571 E_bond = 1.5867 E_angle = 0.9410 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0352 +E_coul = 26937.5222 E_long = -31663.1423 Press = 90.8900 +Volume = 11166.6774 +---------------- Step 1590000 ----- CPU = 17071.1185 (sec) ---------------- +TotEng = -3322.4842 KinEng = 644.6339 Temp = 298.7035 +PotEng = -3967.1181 E_bond = 0.8192 E_angle = 1.9073 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.0923 +E_coul = 26980.6245 E_long = -31664.5614 Press = -709.6235 +Volume = 10820.9381 +---------------- Step 1595000 ----- CPU = 17128.7214 (sec) ---------------- +TotEng = -3292.5163 KinEng = 685.3578 Temp = 317.5737 +PotEng = -3977.8741 E_bond = 0.6225 E_angle = 3.2336 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3847 +E_coul = 26927.7336 E_long = -31664.8484 Press = 29.0158 +Volume = 11027.1674 adapt lambda = 0.2 q1 = -0.048 q2 = 0.012 ----------------- Step 1600000 ----- CPU = 8694.4217 (sec) ---------------- -TotEng = -3282.0182 KinEng = 641.7168 Temp = 297.3518 -PotEng = -3923.7349 E_bond = 1.1138 E_angle = 1.8556 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.0489 -E_coul = 27045.0825 E_long = -31691.8356 Press = -489.4236 -Volume = 11092.3396 ----------------- Step 1605000 ----- CPU = 8720.1881 (sec) ---------------- -TotEng = -3254.1644 KinEng = 643.1087 Temp = 297.9967 -PotEng = -3897.2732 E_bond = 0.5198 E_angle = 1.8385 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5296 -E_coul = 27092.9680 E_long = -31694.1291 Press = -269.1667 -Volume = 10779.0919 ----------------- Step 1610000 ----- CPU = 8746.7807 (sec) ---------------- -TotEng = -3302.8179 KinEng = 649.4510 Temp = 300.9356 -PotEng = -3952.2689 E_bond = 0.7913 E_angle = 0.5780 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.0380 -E_coul = 27038.6210 E_long = -31691.2972 Press = -941.9553 -Volume = 10753.7528 ----------------- Step 1615000 ----- CPU = 8772.5384 (sec) ---------------- -TotEng = -3300.7269 KinEng = 631.9016 Temp = 292.8037 -PotEng = -3932.6285 E_bond = 1.5734 E_angle = 1.0235 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.9958 -E_coul = 27080.9387 E_long = -31696.1599 Press = -709.9846 -Volume = 10796.8348 ----------------- Step 1620000 ----- CPU = 8799.2229 (sec) ---------------- -TotEng = -3316.0768 KinEng = 668.0686 Temp = 309.5624 -PotEng = -3984.1453 E_bond = 0.9456 E_angle = 1.6258 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5487 -E_coul = 26925.9483 E_long = -31695.2137 Press = 626.9706 -Volume = 10810.4393 ----------------- Step 1625000 ----- CPU = 8826.7323 (sec) ---------------- -TotEng = -3342.7688 KinEng = 656.4512 Temp = 304.1792 -PotEng = -3999.2200 E_bond = 1.1784 E_angle = 0.9931 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8643 -E_coul = 26935.4661 E_long = -31692.7219 Press = -66.9268 -Volume = 10826.9779 ----------------- Step 1630000 ----- CPU = 8854.1267 (sec) ---------------- -TotEng = -3281.5441 KinEng = 631.3138 Temp = 292.5314 -PotEng = -3912.8579 E_bond = 0.5436 E_angle = 0.6959 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4376 -E_coul = 27046.0357 E_long = -31691.5707 Press = -228.8752 -Volume = 11075.7036 ----------------- Step 1635000 ----- CPU = 8881.7008 (sec) ---------------- -TotEng = -3360.2866 KinEng = 634.3611 Temp = 293.9434 -PotEng = -3994.6476 E_bond = 1.5110 E_angle = 1.6891 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2834 -E_coul = 26922.2460 E_long = -31694.3771 Press = 685.3301 -Volume = 10694.3640 ----------------- Step 1640000 ----- CPU = 8909.7129 (sec) ---------------- -TotEng = -3247.3076 KinEng = 664.8035 Temp = 308.0494 -PotEng = -3912.1111 E_bond = 0.6803 E_angle = 1.4078 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6627 -E_coul = 27067.9914 E_long = -31694.8533 Press = -339.4113 -Volume = 11092.9365 ----------------- Step 1645000 ----- CPU = 8938.3344 (sec) ---------------- -TotEng = -3313.8224 KinEng = 621.4748 Temp = 287.9723 -PotEng = -3935.2972 E_bond = 1.4286 E_angle = 1.7228 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9785 -E_coul = 27051.2751 E_long = -31694.7022 Press = -698.4787 -Volume = 10979.3235 ----------------- Step 1650000 ----- CPU = 8966.1536 (sec) ---------------- -TotEng = -3264.2893 KinEng = 621.8758 Temp = 288.1581 -PotEng = -3886.1651 E_bond = 1.6386 E_angle = 1.3128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.6751 -E_coul = 27105.6943 E_long = -31693.4859 Press = -117.6650 -Volume = 10868.6483 ----------------- Step 1655000 ----- CPU = 8993.9601 (sec) ---------------- -TotEng = -3350.7002 KinEng = 627.3520 Temp = 290.6956 -PotEng = -3978.0522 E_bond = 1.0978 E_angle = 1.6634 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.5394 -E_coul = 26903.8731 E_long = -31693.2259 Press = 1149.8018 -Volume = 10767.7849 ----------------- Step 1660000 ----- CPU = 9021.7979 (sec) ---------------- -TotEng = -3300.8983 KinEng = 653.9268 Temp = 303.0095 -PotEng = -3954.8251 E_bond = 0.5787 E_angle = 0.9436 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2698 -E_coul = 26971.6868 E_long = -31694.3039 Press = 195.3979 -Volume = 11111.2531 ----------------- Step 1665000 ----- CPU = 9050.6004 (sec) ---------------- -TotEng = -3317.7076 KinEng = 618.8083 Temp = 286.7367 -PotEng = -3936.5159 E_bond = 2.1286 E_angle = 0.2539 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1898 -E_coul = 27016.6783 E_long = -31694.7665 Press = 185.5275 -Volume = 10821.7829 ----------------- Step 1670000 ----- CPU = 9078.5947 (sec) ---------------- -TotEng = -3275.4009 KinEng = 661.7956 Temp = 306.6557 -PotEng = -3937.1965 E_bond = 0.1472 E_angle = 1.3350 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.4521 -E_coul = 27081.2173 E_long = -31692.3481 Press = -1127.7718 -Volume = 10952.1775 ----------------- Step 1675000 ----- CPU = 9106.2439 (sec) ---------------- -TotEng = -3253.7071 KinEng = 644.7644 Temp = 298.7639 -PotEng = -3898.4715 E_bond = 1.5530 E_angle = 1.0108 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.1698 -E_coul = 27072.4666 E_long = -31695.6717 Press = 531.9949 -Volume = 10646.9652 ----------------- Step 1680000 ----- CPU = 9133.7831 (sec) ---------------- -TotEng = -3309.4192 KinEng = 648.4211 Temp = 300.4584 -PotEng = -3957.8403 E_bond = 0.2980 E_angle = 1.3981 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7133 -E_coul = 27020.9373 E_long = -31692.1870 Press = -894.1767 -Volume = 10935.2317 ----------------- Step 1685000 ----- CPU = 9161.1336 (sec) ---------------- -TotEng = -3326.7692 KinEng = 616.1116 Temp = 285.4871 -PotEng = -3942.8809 E_bond = 1.8164 E_angle = 1.0263 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.8149 -E_coul = 26963.1055 E_long = -31695.6440 Press = 1003.2408 -Volume = 10938.0382 ----------------- Step 1690000 ----- CPU = 9188.5846 (sec) ---------------- -TotEng = -3288.8058 KinEng = 629.5446 Temp = 291.7116 -PotEng = -3918.3504 E_bond = 0.5300 E_angle = 0.7327 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6837 -E_coul = 27020.1233 E_long = -31691.4201 Press = 725.9068 -Volume = 10711.3875 ----------------- Step 1695000 ----- CPU = 9216.4060 (sec) ---------------- -TotEng = -3300.2155 KinEng = 659.4407 Temp = 305.5645 -PotEng = -3959.6563 E_bond = 0.4229 E_angle = 0.7112 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2457 -E_coul = 26968.9555 E_long = -31692.9916 Press = 332.6153 -Volume = 10907.4769 +---------------- Step 1600000 ----- CPU = 17182.6654 (sec) ---------------- +TotEng = -3290.4637 KinEng = 634.2837 Temp = 293.9075 +PotEng = -3924.7474 E_bond = 1.9891 E_angle = 1.8368 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7487 +E_coul = 26993.9760 E_long = -31662.2980 Press = -297.3337 +Volume = 10931.4404 +---------------- Step 1605000 ----- CPU = 17234.4180 (sec) ---------------- +TotEng = -3328.5334 KinEng = 640.8239 Temp = 296.9380 +PotEng = -3969.3573 E_bond = 0.3304 E_angle = 5.0153 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2939 +E_coul = 26941.8093 E_long = -31662.8062 Press = -57.2380 +Volume = 10992.2369 +---------------- Step 1610000 ----- CPU = 17285.4185 (sec) ---------------- +TotEng = -3289.6862 KinEng = 650.8662 Temp = 301.5913 +PotEng = -3940.5523 E_bond = 1.2119 E_angle = 0.8817 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.2663 +E_coul = 27016.6995 E_long = -31665.6118 Press = -932.3968 +Volume = 11229.2344 +---------------- Step 1615000 ----- CPU = 17336.7045 (sec) ---------------- +TotEng = -3324.6047 KinEng = 669.8124 Temp = 310.3704 +PotEng = -3994.4171 E_bond = 1.5388 E_angle = 2.5827 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.8599 +E_coul = 26850.4415 E_long = -31664.8400 Press = 690.3466 +Volume = 10903.4134 +---------------- Step 1620000 ----- CPU = 17387.1115 (sec) ---------------- +TotEng = -3311.1984 KinEng = 634.6972 Temp = 294.0991 +PotEng = -3945.8956 E_bond = 0.8101 E_angle = 2.6561 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.0229 +E_coul = 26905.9721 E_long = -31664.3568 Press = 1527.6077 +Volume = 10871.4407 +---------------- Step 1625000 ----- CPU = 17443.4440 (sec) ---------------- +TotEng = -3296.2127 KinEng = 629.0802 Temp = 291.4964 +PotEng = -3925.2929 E_bond = 0.6814 E_angle = 2.5645 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.4063 +E_coul = 26932.8542 E_long = -31663.7994 Press = 1306.4072 +Volume = 10857.4500 +---------------- Step 1630000 ----- CPU = 17498.9193 (sec) ---------------- +TotEng = -3325.0284 KinEng = 647.1653 Temp = 299.8765 +PotEng = -3972.1937 E_bond = 0.9159 E_angle = 1.4890 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.2605 +E_coul = 26971.7651 E_long = -31665.6241 Press = -617.0596 +Volume = 10958.6255 +---------------- Step 1635000 ----- CPU = 17553.7262 (sec) ---------------- +TotEng = -3321.5603 KinEng = 662.4284 Temp = 306.9489 +PotEng = -3983.9887 E_bond = 1.7857 E_angle = 3.2420 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.7471 +E_coul = 26911.3999 E_long = -31667.1634 Press = 450.4350 +Volume = 10942.0239 +---------------- Step 1640000 ----- CPU = 17608.9406 (sec) ---------------- +TotEng = -3347.9858 KinEng = 618.9742 Temp = 286.8135 +PotEng = -3966.9600 E_bond = 0.8667 E_angle = 3.5958 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.1756 +E_coul = 26967.6815 E_long = -31665.2796 Press = -806.7720 +Volume = 11085.0660 +---------------- Step 1645000 ----- CPU = 17665.3691 (sec) ---------------- +TotEng = -3376.7364 KinEng = 637.7885 Temp = 295.5315 +PotEng = -4014.5250 E_bond = 0.8495 E_angle = 1.3631 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 813.9390 +E_coul = 26835.2349 E_long = -31665.9115 Press = 720.2862 +Volume = 10947.5280 +---------------- Step 1650000 ----- CPU = 17719.6705 (sec) ---------------- +TotEng = -3293.4669 KinEng = 660.7421 Temp = 306.1675 +PotEng = -3954.2090 E_bond = 0.7517 E_angle = 2.1794 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2438 +E_coul = 26942.4515 E_long = -31662.8355 Press = 143.5960 +Volume = 11026.1928 +---------------- Step 1655000 ----- CPU = 17774.7362 (sec) ---------------- +TotEng = -3311.3092 KinEng = 639.7708 Temp = 296.4500 +PotEng = -3951.0800 E_bond = 0.3310 E_angle = 3.5923 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.2332 +E_coul = 26967.5536 E_long = -31664.7900 Press = 24.6095 +Volume = 10853.3628 +---------------- Step 1660000 ----- CPU = 17830.0209 (sec) ---------------- +TotEng = -3320.3599 KinEng = 671.0745 Temp = 310.9553 +PotEng = -3991.4344 E_bond = 0.6234 E_angle = 3.6471 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.8659 +E_coul = 26885.3852 E_long = -31663.9560 Press = 479.9177 +Volume = 11041.4126 +---------------- Step 1665000 ----- CPU = 17885.4844 (sec) ---------------- +TotEng = -3358.7583 KinEng = 623.9912 Temp = 289.1383 +PotEng = -3982.7495 E_bond = 0.6055 E_angle = 3.7835 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.9579 +E_coul = 26860.0023 E_long = -31666.0987 Press = 1113.2484 +Volume = 11003.4941 +---------------- Step 1670000 ----- CPU = 17940.0632 (sec) ---------------- +TotEng = -3234.9223 KinEng = 654.5953 Temp = 303.3193 +PotEng = -3889.5175 E_bond = 2.0997 E_angle = 0.8405 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5734 +E_coul = 27030.6653 E_long = -31656.6964 Press = -257.7265 +Volume = 11295.5669 +---------------- Step 1675000 ----- CPU = 17995.7530 (sec) ---------------- +TotEng = -3303.5668 KinEng = 651.8746 Temp = 302.0586 +PotEng = -3955.4413 E_bond = 2.2339 E_angle = 2.5119 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5430 +E_coul = 26963.5469 E_long = -31661.2771 Press = -191.0139 +Volume = 11029.0397 +---------------- Step 1680000 ----- CPU = 18051.7053 (sec) ---------------- +TotEng = -3287.7730 KinEng = 630.9716 Temp = 292.3728 +PotEng = -3918.7446 E_bond = 3.4109 E_angle = 2.3983 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.4503 +E_coul = 26930.0554 E_long = -31664.0595 Press = 2013.9867 +Volume = 10838.3954 +---------------- Step 1685000 ----- CPU = 18106.6415 (sec) ---------------- +TotEng = -3328.2469 KinEng = 592.6480 Temp = 274.6148 +PotEng = -3920.8950 E_bond = 0.3555 E_angle = 1.3324 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.5080 +E_coul = 27052.1942 E_long = -31662.2851 Press = -1395.5974 +Volume = 11248.5421 +---------------- Step 1690000 ----- CPU = 18161.9247 (sec) ---------------- +TotEng = -3302.2294 KinEng = 647.8491 Temp = 300.1933 +PotEng = -3950.0785 E_bond = 0.4839 E_angle = 3.6498 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9586 +E_coul = 26942.6955 E_long = -31663.8663 Press = 718.8414 +Volume = 10880.2023 +---------------- Step 1695000 ----- CPU = 18219.1067 (sec) ---------------- +TotEng = -3361.7582 KinEng = 635.3362 Temp = 294.3952 +PotEng = -3997.0944 E_bond = 1.2211 E_angle = 3.7275 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1210 +E_coul = 26905.7419 E_long = -31666.9059 Press = 91.8398 +Volume = 10962.3521 adapt lambda = 0.15 q1 = -0.036 q2 = 0.009 ----------------- Step 1700000 ----- CPU = 9243.9200 (sec) ---------------- -TotEng = -3309.1481 KinEng = 652.7160 Temp = 302.4485 -PotEng = -3961.8640 E_bond = 1.2241 E_angle = 1.1766 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4230 -E_coul = 27005.0243 E_long = -31695.7120 Press = -38.4830 -Volume = 10805.5542 ----------------- Step 1705000 ----- CPU = 9269.7589 (sec) ---------------- -TotEng = -3294.9945 KinEng = 637.9100 Temp = 295.5878 -PotEng = -3932.9045 E_bond = 1.2484 E_angle = 0.7656 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.1756 -E_coul = 27043.8591 E_long = -31692.9533 Press = -704.2546 -Volume = 10962.0264 ----------------- Step 1710000 ----- CPU = 9295.3176 (sec) ---------------- -TotEng = -3321.9762 KinEng = 633.1118 Temp = 293.3645 -PotEng = -3955.0880 E_bond = 0.6824 E_angle = 1.4965 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4353 -E_coul = 26976.0699 E_long = -31693.7721 Press = 423.3486 -Volume = 10820.5213 ----------------- Step 1715000 ----- CPU = 9321.3980 (sec) ---------------- -TotEng = -3300.0521 KinEng = 649.8249 Temp = 301.1088 -PotEng = -3949.8770 E_bond = 1.0138 E_angle = 0.8087 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4958 -E_coul = 27000.8518 E_long = -31694.0472 Press = 737.4936 -Volume = 10569.7458 ----------------- Step 1720000 ----- CPU = 9347.8896 (sec) ---------------- -TotEng = -3355.7806 KinEng = 619.0312 Temp = 286.8400 -PotEng = -3974.8118 E_bond = 1.1045 E_angle = 0.8439 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.7078 -E_coul = 26948.9336 E_long = -31694.4017 Press = -120.5541 -Volume = 11221.1150 ----------------- Step 1725000 ----- CPU = 9374.8937 (sec) ---------------- -TotEng = -3317.5418 KinEng = 654.4073 Temp = 303.2322 -PotEng = -3971.9490 E_bond = 0.6315 E_angle = 1.2353 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.7287 -E_coul = 26937.1858 E_long = -31691.7303 Press = 553.7391 -Volume = 10940.5987 ----------------- Step 1730000 ----- CPU = 9402.5626 (sec) ---------------- -TotEng = -3272.4070 KinEng = 655.0617 Temp = 303.5354 -PotEng = -3927.4686 E_bond = 1.7287 E_angle = 0.5403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.1823 -E_coul = 26986.0496 E_long = -31692.9695 Press = 1088.0923 -Volume = 10838.7795 ----------------- Step 1735000 ----- CPU = 9430.4645 (sec) ---------------- -TotEng = -3304.3714 KinEng = 646.5847 Temp = 299.6074 -PotEng = -3950.9561 E_bond = 0.5396 E_angle = 1.1586 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.3805 -E_coul = 27054.6712 E_long = -31694.7061 Press = -1304.6824 -Volume = 11151.8469 ----------------- Step 1740000 ----- CPU = 9458.1483 (sec) ---------------- -TotEng = -3241.2292 KinEng = 679.6538 Temp = 314.9306 -PotEng = -3920.8830 E_bond = 0.8130 E_angle = 0.8125 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5916 -E_coul = 27057.4829 E_long = -31693.5830 Press = -354.5453 -Volume = 10990.5783 ----------------- Step 1745000 ----- CPU = 9486.2430 (sec) ---------------- -TotEng = -3273.2780 KinEng = 662.6984 Temp = 307.0740 -PotEng = -3935.9763 E_bond = 1.1023 E_angle = 1.6597 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.4264 -E_coul = 26999.2455 E_long = -31695.4103 Press = 294.3278 -Volume = 11142.4575 ----------------- Step 1750000 ----- CPU = 9514.1268 (sec) ---------------- -TotEng = -3303.4260 KinEng = 668.9457 Temp = 309.9688 -PotEng = -3972.3717 E_bond = 1.0004 E_angle = 0.8454 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.9453 -E_coul = 26946.0620 E_long = -31694.2248 Press = 545.4658 -Volume = 10933.1198 ----------------- Step 1755000 ----- CPU = 9542.1166 (sec) ---------------- -TotEng = -3300.9339 KinEng = 624.1870 Temp = 289.2290 -PotEng = -3925.1209 E_bond = 1.4277 E_angle = 0.5380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.9949 -E_coul = 27047.2760 E_long = -31695.3574 Press = -312.8885 -Volume = 10888.2599 ----------------- Step 1760000 ----- CPU = 9570.2965 (sec) ---------------- -TotEng = -3244.7322 KinEng = 672.0653 Temp = 311.4143 -PotEng = -3916.7975 E_bond = 0.3596 E_angle = 0.4260 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 664.3163 -E_coul = 27113.4642 E_long = -31695.3635 Press = -1094.2782 -Volume = 10986.7235 ----------------- Step 1765000 ----- CPU = 9597.6784 (sec) ---------------- -TotEng = -3353.3926 KinEng = 631.1096 Temp = 292.4367 -PotEng = -3984.5022 E_bond = 1.6256 E_angle = 1.0877 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.2594 -E_coul = 26927.8180 E_long = -31692.2929 Press = 370.2214 -Volume = 10980.1018 ----------------- Step 1770000 ----- CPU = 9624.9979 (sec) ---------------- -TotEng = -3259.7322 KinEng = 662.6865 Temp = 307.0685 -PotEng = -3922.4187 E_bond = 0.1556 E_angle = 0.7784 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3951 -E_coul = 27017.4288 E_long = -31692.1767 Press = 463.0255 -Volume = 10871.8547 ----------------- Step 1775000 ----- CPU = 9653.7777 (sec) ---------------- -TotEng = -3317.4438 KinEng = 647.2289 Temp = 299.9059 -PotEng = -3964.6727 E_bond = 1.6656 E_angle = 0.5574 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.0622 -E_coul = 26977.0735 E_long = -31693.0314 Press = 222.9508 -Volume = 10776.1018 ----------------- Step 1780000 ----- CPU = 9681.4456 (sec) ---------------- -TotEng = -3438.1042 KinEng = 581.2978 Temp = 269.3555 -PotEng = -4019.4020 E_bond = 2.1546 E_angle = 0.3371 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.1081 -E_coul = 26887.1902 E_long = -31694.1921 Press = -136.2600 -Volume = 11100.8325 ----------------- Step 1785000 ----- CPU = 9708.7042 (sec) ---------------- -TotEng = -3399.5770 KinEng = 620.5203 Temp = 287.5300 -PotEng = -4020.0973 E_bond = 1.5093 E_angle = 0.2467 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.2938 -E_coul = 26892.0903 E_long = -31697.2374 Press = -351.1895 -Volume = 11259.0041 ----------------- Step 1790000 ----- CPU = 9736.0666 (sec) ---------------- -TotEng = -3345.4048 KinEng = 629.3299 Temp = 291.6121 -PotEng = -3974.7347 E_bond = 0.2266 E_angle = 1.2544 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.2166 -E_coul = 26984.1513 E_long = -31696.5836 Press = -417.5990 -Volume = 10897.4907 ----------------- Step 1795000 ----- CPU = 9763.2131 (sec) ---------------- -TotEng = -3391.3031 KinEng = 611.0670 Temp = 283.1496 -PotEng = -4002.3701 E_bond = 0.6882 E_angle = 0.7071 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3859 -E_coul = 26915.5976 E_long = -31696.7489 Press = -18.1320 -Volume = 10980.6649 +---------------- Step 1700000 ----- CPU = 18275.8316 (sec) ---------------- +TotEng = -3277.5405 KinEng = 659.1624 Temp = 305.4355 +PotEng = -3936.7029 E_bond = 1.4642 E_angle = 2.0274 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0452 +E_coul = 26976.0090 E_long = -31663.2487 Press = 57.5246 +Volume = 11077.0291 +---------------- Step 1705000 ----- CPU = 18326.3711 (sec) ---------------- +TotEng = -3307.5420 KinEng = 642.4672 Temp = 297.6995 +PotEng = -3950.0091 E_bond = 2.0526 E_angle = 4.9705 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.8434 +E_coul = 26928.3539 E_long = -31663.2296 Press = 644.4847 +Volume = 10843.6433 +---------------- Step 1710000 ----- CPU = 18378.4800 (sec) ---------------- +TotEng = -3266.8077 KinEng = 667.9708 Temp = 309.5171 +PotEng = -3934.7785 E_bond = 1.6730 E_angle = 4.5532 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.7790 +E_coul = 26938.9490 E_long = -31662.7327 Press = 988.2583 +Volume = 10938.9740 +---------------- Step 1715000 ----- CPU = 18432.1698 (sec) ---------------- +TotEng = -3358.1590 KinEng = 627.4566 Temp = 290.7440 +PotEng = -3985.6155 E_bond = 1.7912 E_angle = 2.0000 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5083 +E_coul = 26916.8869 E_long = -31663.8018 Press = -150.1011 +Volume = 11076.7667 +---------------- Step 1720000 ----- CPU = 18485.0732 (sec) ---------------- +TotEng = -3247.7920 KinEng = 636.1546 Temp = 294.7744 +PotEng = -3883.9466 E_bond = 0.8257 E_angle = 3.7628 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1865 +E_coul = 27076.0780 E_long = -31661.7996 Press = -314.9070 +Volume = 10818.0274 +---------------- Step 1725000 ----- CPU = 18540.8352 (sec) ---------------- +TotEng = -3258.3019 KinEng = 651.7383 Temp = 301.9954 +PotEng = -3910.0402 E_bond = 0.8936 E_angle = 4.7888 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0479 +E_coul = 26989.6816 E_long = -31664.4521 Press = 276.9756 +Volume = 11148.6571 +---------------- Step 1730000 ----- CPU = 18594.0788 (sec) ---------------- +TotEng = -3339.7281 KinEng = 664.2647 Temp = 307.7998 +PotEng = -4003.9928 E_bond = 0.2385 E_angle = 1.5724 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4309 +E_coul = 26936.3752 E_long = -31663.6098 Press = -1432.4207 +Volume = 11286.0652 +---------------- Step 1735000 ----- CPU = 18642.1108 (sec) ---------------- +TotEng = -3274.2206 KinEng = 640.8496 Temp = 296.9499 +PotEng = -3915.0701 E_bond = 0.8082 E_angle = 3.2068 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2451 +E_coul = 26991.8409 E_long = -31665.1712 Press = 198.7401 +Volume = 10982.0429 +---------------- Step 1740000 ----- CPU = 18697.4889 (sec) ---------------- +TotEng = -3331.7232 KinEng = 622.7018 Temp = 288.5408 +PotEng = -3954.4249 E_bond = 0.3747 E_angle = 2.1465 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.6533 +E_coul = 26947.9213 E_long = -31661.5206 Press = -93.4941 +Volume = 10957.2960 +---------------- Step 1745000 ----- CPU = 18753.2244 (sec) ---------------- +TotEng = -3336.1574 KinEng = 671.8283 Temp = 311.3045 +PotEng = -4007.9858 E_bond = 0.9288 E_angle = 2.5118 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.2903 +E_coul = 26867.0439 E_long = -31667.7605 Press = 803.8872 +Volume = 10748.3336 +---------------- Step 1750000 ----- CPU = 18809.9417 (sec) ---------------- +TotEng = -3317.2650 KinEng = 635.3450 Temp = 294.3993 +PotEng = -3952.6100 E_bond = 0.1355 E_angle = 4.1939 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5416 +E_coul = 26955.4265 E_long = -31663.9074 Press = 31.9096 +Volume = 11004.7944 +---------------- Step 1755000 ----- CPU = 18866.2806 (sec) ---------------- +TotEng = -3317.1888 KinEng = 633.7715 Temp = 293.6702 +PotEng = -3950.9603 E_bond = 1.0832 E_angle = 3.0166 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2007 +E_coul = 26997.7788 E_long = -31666.0397 Press = -1006.8247 +Volume = 11012.8662 +---------------- Step 1760000 ----- CPU = 18921.7206 (sec) ---------------- +TotEng = -3366.1988 KinEng = 644.0693 Temp = 298.4419 +PotEng = -4010.2681 E_bond = 1.0172 E_angle = 4.9818 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.9737 +E_coul = 26879.3461 E_long = -31661.5869 Press = -130.1822 +Volume = 10911.0315 +---------------- Step 1765000 ----- CPU = 18977.1279 (sec) ---------------- +TotEng = -3381.1667 KinEng = 628.8473 Temp = 291.3884 +PotEng = -4010.0140 E_bond = 1.4546 E_angle = 1.9153 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1327 +E_coul = 26896.4458 E_long = -31665.9623 Press = -412.7580 +Volume = 10909.5183 +---------------- Step 1770000 ----- CPU = 19034.6202 (sec) ---------------- +TotEng = -3375.7017 KinEng = 598.1114 Temp = 277.1464 +PotEng = -3973.8131 E_bond = 1.5070 E_angle = 2.2778 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5833 +E_coul = 26913.3820 E_long = -31665.5632 Press = 310.6086 +Volume = 10854.8593 +---------------- Step 1775000 ----- CPU = 19091.4896 (sec) ---------------- +TotEng = -3317.7968 KinEng = 657.7611 Temp = 304.7862 +PotEng = -3975.5579 E_bond = 0.2594 E_angle = 2.8698 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.0395 +E_coul = 26976.7176 E_long = -31665.4442 Press = -829.2568 +Volume = 10970.4027 +---------------- Step 1780000 ----- CPU = 19147.2586 (sec) ---------------- +TotEng = -3299.9412 KinEng = 668.6730 Temp = 309.8425 +PotEng = -3968.6143 E_bond = 1.9034 E_angle = 2.9472 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3569 +E_coul = 26963.5719 E_long = -31664.3936 Press = -95.6780 +Volume = 10786.0129 +---------------- Step 1785000 ----- CPU = 19201.6829 (sec) ---------------- +TotEng = -3356.1235 KinEng = 608.0803 Temp = 281.7657 +PotEng = -3964.2038 E_bond = 1.6199 E_angle = 2.6177 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7674 +E_coul = 26930.7821 E_long = -31666.9909 Press = 633.3085 +Volume = 10813.3087 +---------------- Step 1790000 ----- CPU = 19256.4894 (sec) ---------------- +TotEng = -3325.1725 KinEng = 641.3761 Temp = 297.1939 +PotEng = -3966.5486 E_bond = 0.3661 E_angle = 1.7040 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9999 +E_coul = 26949.1124 E_long = -31660.7309 Press = 25.9161 +Volume = 10675.3364 +---------------- Step 1795000 ----- CPU = 19311.8342 (sec) ---------------- +TotEng = -3345.7824 KinEng = 635.2117 Temp = 294.3375 +PotEng = -3980.9942 E_bond = 0.8066 E_angle = 1.8357 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.5413 +E_coul = 26917.7261 E_long = -31666.9038 Press = 505.6751 +Volume = 10734.3636 adapt lambda = 0.1 q1 = -0.024 q2 = 0.006 ----------------- Step 1800000 ----- CPU = 9790.8026 (sec) ---------------- -TotEng = -3347.0349 KinEng = 651.6845 Temp = 301.9705 -PotEng = -3998.7194 E_bond = 0.6503 E_angle = 0.8473 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9263 -E_coul = 26912.4400 E_long = -31696.5833 Press = 709.3748 -Volume = 10839.0112 ----------------- Step 1805000 ----- CPU = 9816.7793 (sec) ---------------- -TotEng = -3309.6117 KinEng = 653.5042 Temp = 302.8137 -PotEng = -3963.1159 E_bond = 0.8035 E_angle = 0.4594 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.4541 -E_coul = 26932.9873 E_long = -31692.8202 Press = 1475.1309 -Volume = 10657.5715 ----------------- Step 1810000 ----- CPU = 9842.7107 (sec) ---------------- -TotEng = -3270.4005 KinEng = 643.6039 Temp = 298.2262 -PotEng = -3914.0045 E_bond = 0.9671 E_angle = 0.5689 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5501 -E_coul = 27002.8067 E_long = -31692.8973 Press = 764.1031 -Volume = 11026.0848 ----------------- Step 1815000 ----- CPU = 9868.0941 (sec) ---------------- -TotEng = -3305.2940 KinEng = 638.0770 Temp = 295.6652 -PotEng = -3943.3710 E_bond = 0.6644 E_angle = 0.5884 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0541 -E_coul = 27018.2812 E_long = -31695.9591 Press = -152.1781 -Volume = 10968.6913 ----------------- Step 1820000 ----- CPU = 9894.0101 (sec) ---------------- -TotEng = -3311.2948 KinEng = 640.7117 Temp = 296.8861 -PotEng = -3952.0065 E_bond = 0.5235 E_angle = 0.4325 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 846.7684 -E_coul = 26891.6744 E_long = -31691.4053 Press = 1916.1600 -Volume = 10977.9854 ----------------- Step 1825000 ----- CPU = 9922.0284 (sec) ---------------- -TotEng = -3301.4206 KinEng = 639.4269 Temp = 296.2907 -PotEng = -3940.8475 E_bond = 1.1526 E_angle = 0.7109 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1189 -E_coul = 26992.4288 E_long = -31695.2586 Press = 305.0582 -Volume = 10873.4640 ----------------- Step 1830000 ----- CPU = 9950.5425 (sec) ---------------- -TotEng = -3276.5336 KinEng = 680.1718 Temp = 315.1706 -PotEng = -3956.7054 E_bond = 1.7491 E_angle = 0.7564 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5473 -E_coul = 26977.4424 E_long = -31695.2007 Press = 254.7271 -Volume = 10937.9890 ----------------- Step 1835000 ----- CPU = 9979.0008 (sec) ---------------- -TotEng = -3382.9922 KinEng = 610.1130 Temp = 282.7076 -PotEng = -3993.1053 E_bond = 1.3903 E_angle = 0.6157 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3590 -E_coul = 26917.0639 E_long = -31694.5341 Press = 377.3641 -Volume = 10908.6038 ----------------- Step 1840000 ----- CPU = 10006.8487 (sec) ---------------- -TotEng = -3331.4987 KinEng = 630.0168 Temp = 291.9303 -PotEng = -3961.5155 E_bond = 1.2377 E_angle = 0.4966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.6065 -E_coul = 27046.0740 E_long = -31696.9303 Press = -945.1097 -Volume = 10856.6786 ----------------- Step 1845000 ----- CPU = 10034.6905 (sec) ---------------- -TotEng = -3313.0010 KinEng = 629.7812 Temp = 291.8212 -PotEng = -3942.7821 E_bond = 1.0912 E_angle = 1.1634 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9050 -E_coul = 27000.0891 E_long = -31697.0309 Press = 122.6129 -Volume = 11073.6072 ----------------- Step 1850000 ----- CPU = 10062.5654 (sec) ---------------- -TotEng = -3289.7438 KinEng = 651.1429 Temp = 301.7196 -PotEng = -3940.8868 E_bond = 1.3044 E_angle = 0.3068 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.4581 -E_coul = 27031.8286 E_long = -31697.7847 Press = -190.3337 -Volume = 10869.5661 ----------------- Step 1855000 ----- CPU = 10090.2962 (sec) ---------------- -TotEng = -3287.9622 KinEng = 637.2101 Temp = 295.2635 -PotEng = -3925.1723 E_bond = 1.4071 E_angle = 0.7430 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.4194 -E_coul = 26975.9623 E_long = -31697.7041 Press = 1449.4967 -Volume = 10839.2812 ----------------- Step 1860000 ----- CPU = 10118.1461 (sec) ---------------- -TotEng = -3330.3482 KinEng = 656.6235 Temp = 304.2591 -PotEng = -3986.9716 E_bond = 1.9704 E_angle = 0.6207 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.0532 -E_coul = 26939.3300 E_long = -31692.9460 Press = 257.5119 -Volume = 10929.9502 ----------------- Step 1865000 ----- CPU = 10145.7839 (sec) ---------------- -TotEng = -3358.0468 KinEng = 639.8720 Temp = 296.4970 -PotEng = -3997.9188 E_bond = 1.7859 E_angle = 0.7235 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.4079 -E_coul = 26906.9449 E_long = -31696.7809 Press = 606.8042 -Volume = 10891.0017 ----------------- Step 1870000 ----- CPU = 10173.5269 (sec) ---------------- -TotEng = -3307.0336 KinEng = 639.8066 Temp = 296.4666 -PotEng = -3946.8402 E_bond = 1.5260 E_angle = 0.6484 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.2406 -E_coul = 26961.4956 E_long = -31693.7507 Press = 958.7679 -Volume = 10767.6475 ----------------- Step 1875000 ----- CPU = 10201.8272 (sec) ---------------- -TotEng = -3262.6682 KinEng = 633.0086 Temp = 293.3167 -PotEng = -3895.6767 E_bond = 2.3357 E_angle = 0.8416 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.7952 -E_coul = 27068.0017 E_long = -31692.6510 Press = 99.6303 -Volume = 11027.6060 ----------------- Step 1880000 ----- CPU = 10229.5132 (sec) ---------------- -TotEng = -3334.6543 KinEng = 630.2332 Temp = 292.0306 -PotEng = -3964.8874 E_bond = 1.6438 E_angle = 0.6889 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.2938 -E_coul = 27027.7180 E_long = -31695.2319 Press = -878.2856 -Volume = 10808.0121 ----------------- Step 1885000 ----- CPU = 10257.7794 (sec) ---------------- -TotEng = -3298.6546 KinEng = 640.3712 Temp = 296.7283 -PotEng = -3939.0258 E_bond = 1.3871 E_angle = 0.5255 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2561 -E_coul = 26999.8288 E_long = -31694.0233 Press = 228.1861 -Volume = 11064.2807 ----------------- Step 1890000 ----- CPU = 10285.3163 (sec) ---------------- -TotEng = -3333.8996 KinEng = 641.3522 Temp = 297.1828 -PotEng = -3975.2518 E_bond = 0.5412 E_angle = 1.4360 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4028 -E_coul = 26963.3622 E_long = -31695.9940 Press = -10.8904 -Volume = 10868.6574 ----------------- Step 1895000 ----- CPU = 10312.4909 (sec) ---------------- -TotEng = -3284.5734 KinEng = 634.4834 Temp = 294.0000 -PotEng = -3919.0567 E_bond = 1.8230 E_angle = 1.3661 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.4416 -E_coul = 27056.8328 E_long = -31693.5202 Press = -189.8063 -Volume = 10836.1757 +---------------- Step 1800000 ----- CPU = 19367.9631 (sec) ---------------- +TotEng = -3306.0640 KinEng = 647.5910 Temp = 300.0737 +PotEng = -3953.6550 E_bond = 0.3161 E_angle = 0.5921 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4484 +E_coul = 26963.2377 E_long = -31663.2492 Press = -543.3128 +Volume = 11249.4872 +---------------- Step 1805000 ----- CPU = 19418.5973 (sec) ---------------- +TotEng = -3379.5686 KinEng = 642.3619 Temp = 297.6507 +PotEng = -4021.9305 E_bond = 0.3774 E_angle = 3.6428 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.2374 +E_coul = 26823.9208 E_long = -31667.1090 Press = 845.6310 +Volume = 10868.0649 +---------------- Step 1810000 ----- CPU = 19470.5115 (sec) ---------------- +TotEng = -3375.5355 KinEng = 661.3615 Temp = 306.4545 +PotEng = -4036.8970 E_bond = 0.4001 E_angle = 2.6194 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.3208 +E_coul = 26808.0705 E_long = -31663.3078 Press = 1197.8668 +Volume = 10714.4454 +---------------- Step 1815000 ----- CPU = 19522.1981 (sec) ---------------- +TotEng = -3289.9615 KinEng = 624.9948 Temp = 289.6033 +PotEng = -3914.9563 E_bond = 1.1846 E_angle = 2.9408 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5218 +E_coul = 27000.9648 E_long = -31664.5683 Press = -29.1940 +Volume = 11003.0792 +---------------- Step 1820000 ----- CPU = 19572.3529 (sec) ---------------- +TotEng = -3296.9942 KinEng = 649.4757 Temp = 300.9470 +PotEng = -3946.4699 E_bond = 0.5780 E_angle = 1.9238 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7797 +E_coul = 26953.5790 E_long = -31663.3304 Press = 542.7022 +Volume = 10913.1981 +---------------- Step 1825000 ----- CPU = 19628.2913 (sec) ---------------- +TotEng = -3299.0200 KinEng = 639.1004 Temp = 296.1394 +PotEng = -3938.1205 E_bond = 1.0838 E_angle = 3.9874 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5791 +E_coul = 26948.2272 E_long = -31663.9979 Press = 379.8963 +Volume = 11031.4476 +---------------- Step 1830000 ----- CPU = 19684.3087 (sec) ---------------- +TotEng = -3228.6574 KinEng = 649.2485 Temp = 300.8417 +PotEng = -3877.9059 E_bond = 0.5107 E_angle = 4.5122 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6647 +E_coul = 27057.7189 E_long = -31665.3124 Press = 264.8675 +Volume = 10931.5607 +---------------- Step 1835000 ----- CPU = 19740.4983 (sec) ---------------- +TotEng = -3248.4805 KinEng = 666.8662 Temp = 309.0052 +PotEng = -3915.3467 E_bond = 1.8159 E_angle = 1.4881 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.5027 +E_coul = 27016.8834 E_long = -31664.0368 Press = -339.7849 +Volume = 11163.0547 +---------------- Step 1840000 ----- CPU = 19794.4049 (sec) ---------------- +TotEng = -3217.3798 KinEng = 658.8960 Temp = 305.3121 +PotEng = -3876.2758 E_bond = 1.3104 E_angle = 3.9732 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.5679 +E_coul = 27061.0144 E_long = -31662.1416 Press = 161.3510 +Volume = 10876.8239 +---------------- Step 1845000 ----- CPU = 19850.3772 (sec) ---------------- +TotEng = -3303.4333 KinEng = 653.8165 Temp = 302.9584 +PotEng = -3957.2498 E_bond = 0.4361 E_angle = 3.7826 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.8849 +E_coul = 26983.3556 E_long = -31664.7089 Press = -151.3585 +Volume = 10836.9030 +---------------- Step 1850000 ----- CPU = 19903.6545 (sec) ---------------- +TotEng = -3320.8708 KinEng = 649.1417 Temp = 300.7922 +PotEng = -3970.0125 E_bond = 0.3916 E_angle = 4.0102 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8166 +E_coul = 26934.5095 E_long = -31662.7403 Press = -261.2857 +Volume = 11197.0008 +---------------- Step 1855000 ----- CPU = 19959.6812 (sec) ---------------- +TotEng = -3316.5180 KinEng = 658.6286 Temp = 305.1882 +PotEng = -3975.1466 E_bond = 1.3811 E_angle = 4.1312 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6905 +E_coul = 26928.4278 E_long = -31664.7773 Press = 457.7984 +Volume = 10739.1705 +---------------- Step 1860000 ----- CPU = 20016.0693 (sec) ---------------- +TotEng = -3328.4550 KinEng = 628.9934 Temp = 291.4561 +PotEng = -3957.4484 E_bond = 1.3900 E_angle = 0.3459 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.5963 +E_coul = 26981.8034 E_long = -31661.5840 Press = -462.5291 +Volume = 10905.0638 +---------------- Step 1865000 ----- CPU = 20071.4524 (sec) ---------------- +TotEng = -3305.4749 KinEng = 649.4227 Temp = 300.9224 +PotEng = -3954.8976 E_bond = 0.8755 E_angle = 3.8434 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1944 +E_coul = 26953.6980 E_long = -31665.5090 Press = 312.4622 +Volume = 10868.5436 +---------------- Step 1870000 ----- CPU = 20121.7689 (sec) ---------------- +TotEng = -3223.0816 KinEng = 640.3838 Temp = 296.7341 +PotEng = -3863.4655 E_bond = 0.7833 E_angle = 2.9198 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 666.9942 +E_coul = 27129.1471 E_long = -31663.3099 Press = -1012.4376 +Volume = 11020.1071 +---------------- Step 1875000 ----- CPU = 20176.6991 (sec) ---------------- +TotEng = -3258.3752 KinEng = 666.1463 Temp = 308.6717 +PotEng = -3924.5216 E_bond = 1.0534 E_angle = 5.0131 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3630 +E_coul = 27011.3262 E_long = -31659.2773 Press = -669.7139 +Volume = 11064.4089 +---------------- Step 1880000 ----- CPU = 20232.7508 (sec) ---------------- +TotEng = -3321.3635 KinEng = 645.6168 Temp = 299.1589 +PotEng = -3966.9803 E_bond = 1.4878 E_angle = 3.7574 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.4190 +E_coul = 26946.8675 E_long = -31665.5120 Press = -2.9620 +Volume = 11000.5658 +---------------- Step 1885000 ----- CPU = 20290.1364 (sec) ---------------- +TotEng = -3287.2327 KinEng = 640.6946 Temp = 296.8781 +PotEng = -3927.9272 E_bond = 1.1125 E_angle = 4.3211 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.4972 +E_coul = 26904.4578 E_long = -31664.3159 Press = 1444.3865 +Volume = 10950.5403 +---------------- Step 1890000 ----- CPU = 20346.8542 (sec) ---------------- +TotEng = -3379.1208 KinEng = 648.4104 Temp = 300.4534 +PotEng = -4027.5312 E_bond = 0.6097 E_angle = 2.8556 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.4050 +E_coul = 26945.6053 E_long = -31666.0067 Press = -1262.0361 +Volume = 10593.2926 +---------------- Step 1895000 ----- CPU = 20395.1658 (sec) ---------------- +TotEng = -3333.3206 KinEng = 655.4596 Temp = 303.7198 +PotEng = -3988.7803 E_bond = 0.5395 E_angle = 4.4535 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1324 +E_coul = 26926.7066 E_long = -31664.6122 Press = -250.3400 +Volume = 10779.0175 adapt lambda = 0.05 q1 = -0.012 q2 = 0.003 ----------------- Step 1900000 ----- CPU = 10339.9085 (sec) ---------------- -TotEng = -3340.7722 KinEng = 612.1878 Temp = 283.6690 -PotEng = -3952.9600 E_bond = 1.1021 E_angle = 1.1174 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5048 -E_coul = 27032.7959 E_long = -31692.4803 Press = -742.0718 -Volume = 10965.7934 ----------------- Step 1905000 ----- CPU = 10365.7756 (sec) ---------------- -TotEng = -3257.4569 KinEng = 670.4707 Temp = 310.6754 -PotEng = -3927.9276 E_bond = 1.8840 E_angle = 1.2782 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7174 -E_coul = 27002.3144 E_long = -31694.1216 Press = 552.4639 -Volume = 10944.5452 ----------------- Step 1910000 ----- CPU = 10391.6789 (sec) ---------------- -TotEng = -3348.9003 KinEng = 641.9619 Temp = 297.4654 -PotEng = -3990.8623 E_bond = 0.1772 E_angle = 0.5546 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.7291 -E_coul = 26898.9116 E_long = -31696.2348 Press = 1329.2372 -Volume = 10740.9392 ----------------- Step 1915000 ----- CPU = 10417.8228 (sec) ---------------- -TotEng = -3262.5910 KinEng = 678.8519 Temp = 314.5590 -PotEng = -3941.4429 E_bond = 1.7010 E_angle = 0.7428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4975 -E_coul = 26990.9750 E_long = -31694.3592 Press = 936.8117 -Volume = 10689.1874 ----------------- Step 1920000 ----- CPU = 10443.8458 (sec) ---------------- -TotEng = -3317.0347 KinEng = 640.8856 Temp = 296.9666 -PotEng = -3957.9203 E_bond = 0.5548 E_angle = 1.1697 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.2388 -E_coul = 27061.8901 E_long = -31691.7736 Press = -1506.4688 -Volume = 11053.9327 ----------------- Step 1925000 ----- CPU = 10471.2334 (sec) ---------------- -TotEng = -3288.4613 KinEng = 616.8887 Temp = 285.8472 -PotEng = -3905.3500 E_bond = 1.2432 E_angle = 0.7815 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.7944 -E_coul = 27098.5591 E_long = -31694.7282 Press = -696.2575 -Volume = 10864.1484 ----------------- Step 1930000 ----- CPU = 10498.9084 (sec) ---------------- -TotEng = -3229.4423 KinEng = 637.0457 Temp = 295.1874 -PotEng = -3866.4880 E_bond = 1.2426 E_angle = 1.0901 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0961 -E_coul = 27090.0398 E_long = -31691.9568 Press = 349.0067 -Volume = 11064.1277 ----------------- Step 1935000 ----- CPU = 10526.6916 (sec) ---------------- -TotEng = -3315.6909 KinEng = 616.5505 Temp = 285.6905 -PotEng = -3932.2414 E_bond = 0.2956 E_angle = 0.9786 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.8529 -E_coul = 27054.0130 E_long = -31695.3816 Press = -613.4715 -Volume = 11073.8001 ----------------- Step 1940000 ----- CPU = 10555.4330 (sec) ---------------- -TotEng = -3261.0461 KinEng = 637.8521 Temp = 295.5610 -PotEng = -3898.8982 E_bond = 1.0795 E_angle = 1.4805 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.4983 -E_coul = 27091.2752 E_long = -31692.2317 Press = -400.8613 -Volume = 11038.6609 ----------------- Step 1945000 ----- CPU = 10583.2109 (sec) ---------------- -TotEng = -3265.6697 KinEng = 658.2277 Temp = 305.0024 -PotEng = -3923.8975 E_bond = 0.5368 E_angle = 1.2174 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.2241 -E_coul = 27028.3227 E_long = -31689.1984 Press = 363.0319 -Volume = 10793.1396 ----------------- Step 1950000 ----- CPU = 10611.1287 (sec) ---------------- -TotEng = -3303.6923 KinEng = 659.0446 Temp = 305.3810 -PotEng = -3962.7369 E_bond = 1.2993 E_angle = 0.8733 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3106 -E_coul = 27002.6568 E_long = -31694.8769 Press = -118.7128 -Volume = 10727.2248 ----------------- Step 1955000 ----- CPU = 10638.5453 (sec) ---------------- -TotEng = -3310.0862 KinEng = 672.6446 Temp = 311.6828 -PotEng = -3982.7308 E_bond = 1.5408 E_angle = 0.7557 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6525 -E_coul = 26974.5776 E_long = -31694.2573 Press = 83.5884 -Volume = 10769.8472 ----------------- Step 1960000 ----- CPU = 10665.9763 (sec) ---------------- -TotEng = -3340.7314 KinEng = 646.3661 Temp = 299.5061 -PotEng = -3987.0974 E_bond = 0.4475 E_angle = 0.5082 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.1982 -E_coul = 26983.0039 E_long = -31698.2551 Press = -464.9030 -Volume = 10913.3865 ----------------- Step 1965000 ----- CPU = 10693.1937 (sec) ---------------- -TotEng = -3292.4360 KinEng = 635.1730 Temp = 294.3196 -PotEng = -3927.6089 E_bond = 2.3672 E_angle = 0.3545 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5113 -E_coul = 27006.8838 E_long = -31695.7257 Press = 237.8672 -Volume = 11017.4316 ----------------- Step 1970000 ----- CPU = 10721.4335 (sec) ---------------- -TotEng = -3327.0402 KinEng = 639.7094 Temp = 296.4216 -PotEng = -3966.7497 E_bond = 2.3892 E_angle = 0.9228 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.1526 -E_coul = 27001.7200 E_long = -31694.9343 Press = -853.8948 -Volume = 10903.0780 ----------------- Step 1975000 ----- CPU = 10748.7986 (sec) ---------------- -TotEng = -3306.1302 KinEng = 612.3967 Temp = 283.7658 -PotEng = -3918.5269 E_bond = 0.3173 E_angle = 0.3563 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.3342 -E_coul = 27088.5416 E_long = -31696.0764 Press = -1107.9987 -Volume = 11177.2929 ----------------- Step 1980000 ----- CPU = 10776.4316 (sec) ---------------- -TotEng = -3261.2720 KinEng = 641.0701 Temp = 297.0521 -PotEng = -3902.3421 E_bond = 1.3948 E_angle = 0.7233 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 666.2835 -E_coul = 27123.6189 E_long = -31694.3626 Press = -1241.0354 -Volume = 11193.4349 ----------------- Step 1985000 ----- CPU = 10803.8179 (sec) ---------------- -TotEng = -3315.3221 KinEng = 636.4179 Temp = 294.8964 -PotEng = -3951.7400 E_bond = 1.7347 E_angle = 0.6400 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0718 -E_coul = 26992.0020 E_long = -31697.1885 Press = 156.5247 -Volume = 11046.2312 ----------------- Step 1990000 ----- CPU = 10831.2070 (sec) ---------------- -TotEng = -3339.7769 KinEng = 634.6947 Temp = 294.0979 -PotEng = -3974.4716 E_bond = 0.4911 E_angle = 0.6085 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3525 -E_coul = 26949.4851 E_long = -31693.4088 Press = 350.3066 -Volume = 10911.5848 ----------------- Step 1995000 ----- CPU = 10859.8571 (sec) ---------------- -TotEng = -3313.8312 KinEng = 621.9261 Temp = 288.1814 -PotEng = -3935.7573 E_bond = 0.5607 E_angle = 0.7331 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.6502 -E_coul = 26961.7293 E_long = -31695.4306 Press = 1233.2052 -Volume = 10833.6584 +---------------- Step 1900000 ----- CPU = 20442.1735 (sec) ---------------- +TotEng = -3342.1276 KinEng = 605.2832 Temp = 280.4696 +PotEng = -3947.4108 E_bond = 1.2204 E_angle = 5.0066 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.2691 +E_coul = 26887.8379 E_long = -31663.7449 Press = 1524.3238 +Volume = 10842.7961 +---------------- Step 1905000 ----- CPU = 20487.6569 (sec) ---------------- +TotEng = -3263.8352 KinEng = 659.7057 Temp = 305.6873 +PotEng = -3923.5408 E_bond = 0.4352 E_angle = 4.0497 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2896 +E_coul = 26983.9643 E_long = -31662.2796 Press = 605.4643 +Volume = 10757.6605 +---------------- Step 1910000 ----- CPU = 20534.5276 (sec) ---------------- +TotEng = -3278.4378 KinEng = 652.4514 Temp = 302.3259 +PotEng = -3930.8893 E_bond = 0.6387 E_angle = 5.6283 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8375 +E_coul = 26969.6103 E_long = -31663.6041 Press = 630.4573 +Volume = 10840.6821 +---------------- Step 1915000 ----- CPU = 20580.5646 (sec) ---------------- +TotEng = -3343.4429 KinEng = 656.9776 Temp = 304.4232 +PotEng = -4000.4206 E_bond = 0.5653 E_angle = 4.7397 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.6075 +E_coul = 26867.8587 E_long = -31664.1918 Press = 206.1717 +Volume = 10921.4460 +---------------- Step 1920000 ----- CPU = 20627.7005 (sec) ---------------- +TotEng = -3325.5846 KinEng = 654.9902 Temp = 303.5023 +PotEng = -3980.5748 E_bond = 2.5867 E_angle = 2.2154 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6387 +E_coul = 26944.6894 E_long = -31659.7050 Press = -935.2154 +Volume = 10962.6179 +---------------- Step 1925000 ----- CPU = 20679.2824 (sec) ---------------- +TotEng = -3361.2441 KinEng = 610.5524 Temp = 282.9111 +PotEng = -3971.7965 E_bond = 1.6878 E_angle = 1.9786 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3554 +E_coul = 26923.9847 E_long = -31665.8030 Press = 41.6015 +Volume = 11008.1245 +---------------- Step 1930000 ----- CPU = 20734.2436 (sec) ---------------- +TotEng = -3264.4805 KinEng = 649.0246 Temp = 300.7380 +PotEng = -3913.5051 E_bond = 2.0256 E_angle = 4.3985 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7447 +E_coul = 27022.2198 E_long = -31665.8937 Press = 76.4740 +Volume = 10883.8729 +---------------- Step 1935000 ----- CPU = 20789.5700 (sec) ---------------- +TotEng = -3335.1813 KinEng = 626.1095 Temp = 290.1198 +PotEng = -3961.2908 E_bond = 2.0371 E_angle = 1.5029 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.0927 +E_coul = 26945.3669 E_long = -31665.2903 Press = -213.0496 +Volume = 11009.2569 +---------------- Step 1940000 ----- CPU = 20845.5176 (sec) ---------------- +TotEng = -3364.2681 KinEng = 604.9479 Temp = 280.3142 +PotEng = -3969.2160 E_bond = 0.6206 E_angle = 4.4551 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.4234 +E_coul = 26912.9664 E_long = -31664.6816 Press = 356.2305 +Volume = 10945.4759 +---------------- Step 1945000 ----- CPU = 20900.1256 (sec) ---------------- +TotEng = -3263.3773 KinEng = 677.7307 Temp = 314.0395 +PotEng = -3941.1080 E_bond = 0.8449 E_angle = 3.6282 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.8720 +E_coul = 27033.2333 E_long = -31665.6864 Press = -724.8834 +Volume = 10955.2074 +---------------- Step 1950000 ----- CPU = 20957.1828 (sec) ---------------- +TotEng = -3310.7685 KinEng = 641.2021 Temp = 297.1133 +PotEng = -3951.9706 E_bond = 1.4312 E_angle = 0.8353 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9138 +E_coul = 27008.4309 E_long = -31662.5817 Press = -1124.8593 +Volume = 11007.5408 +---------------- Step 1955000 ----- CPU = 21012.6710 (sec) ---------------- +TotEng = -3322.0777 KinEng = 668.3289 Temp = 309.6830 +PotEng = -3990.4066 E_bond = 0.7167 E_angle = 4.7117 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.5990 +E_coul = 26876.9239 E_long = -31663.3579 Press = 612.5248 +Volume = 10967.9098 +---------------- Step 1960000 ----- CPU = 21068.0071 (sec) ---------------- +TotEng = -3309.2113 KinEng = 656.1540 Temp = 304.0416 +PotEng = -3965.3653 E_bond = 1.0790 E_angle = 1.1433 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6968 +E_coul = 26924.3268 E_long = -31663.6113 Press = 172.1668 +Volume = 11090.8842 +---------------- Step 1965000 ----- CPU = 21124.2218 (sec) ---------------- +TotEng = -3286.0807 KinEng = 681.2442 Temp = 315.6676 +PotEng = -3967.3250 E_bond = 1.1179 E_angle = 2.3449 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7612 +E_coul = 26926.5623 E_long = -31665.1112 Press = 860.9468 +Volume = 10542.8407 +---------------- Step 1970000 ----- CPU = 21179.8181 (sec) ---------------- +TotEng = -3201.5711 KinEng = 674.6630 Temp = 312.6180 +PotEng = -3876.2341 E_bond = 0.3835 E_angle = 3.7961 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4928 +E_coul = 27053.3884 E_long = -31660.2949 Press = -34.4229 +Volume = 11028.3727 +---------------- Step 1975000 ----- CPU = 21234.1850 (sec) ---------------- +TotEng = -3341.2522 KinEng = 620.8443 Temp = 287.6801 +PotEng = -3962.0965 E_bond = 0.4086 E_angle = 3.3545 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6069 +E_coul = 26981.5227 E_long = -31661.9892 Press = -786.5663 +Volume = 10967.9502 +---------------- Step 1980000 ----- CPU = 21288.5632 (sec) ---------------- +TotEng = -3356.9101 KinEng = 653.1698 Temp = 302.6588 +PotEng = -4010.0799 E_bond = 2.7772 E_angle = 1.4362 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.8995 +E_coul = 26884.4380 E_long = -31667.6308 Press = -416.6091 +Volume = 11050.0587 +---------------- Step 1985000 ----- CPU = 21338.2313 (sec) ---------------- +TotEng = -3357.1642 KinEng = 647.9748 Temp = 300.2515 +PotEng = -4005.1389 E_bond = 1.4281 E_angle = 3.3403 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7547 +E_coul = 26893.4688 E_long = -31665.1309 Press = 186.5038 +Volume = 10707.2452 +---------------- Step 1990000 ----- CPU = 21388.8295 (sec) ---------------- +TotEng = -3380.8066 KinEng = 627.8377 Temp = 290.9206 +PotEng = -4008.6443 E_bond = 0.7221 E_angle = 3.1707 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9034 +E_coul = 26919.1039 E_long = -31665.5444 Press = -1068.4474 +Volume = 11026.7485 +---------------- Step 1995000 ----- CPU = 21441.6154 (sec) ---------------- +TotEng = -3329.7316 KinEng = 637.6888 Temp = 295.4853 +PotEng = -3967.4204 E_bond = 1.1799 E_angle = 2.0628 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8259 +E_coul = 26970.1476 E_long = -31664.6365 Press = -224.8194 +Volume = 10812.1309 adapt lambda = 0 q1 = -0 q2 = 0 ----------------- Step 2000000 ----- CPU = 10887.3184 (sec) ---------------- -TotEng = -3295.6022 KinEng = 661.1299 Temp = 306.3472 -PotEng = -3956.7321 E_bond = 1.2693 E_angle = 0.8105 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8149 -E_coul = 26984.9878 E_long = -31693.6146 Press = 627.0608 -Volume = 10755.0226 -Loop time of 10887.3 on 12 procs (12 MPI x 1 OpenMP) for 2000000 steps with 1085 atoms +---------------- Step 2000000 ----- CPU = 21496.8871 (sec) ---------------- +TotEng = -3336.7667 KinEng = 618.0878 Temp = 286.4028 +PotEng = -3954.8545 E_bond = 1.0415 E_angle = 2.3742 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4424 +E_coul = 26935.2999 E_long = -31666.0124 Press = -137.5629 +Volume = 11143.2691 +Loop time of 21496.9 on 8 procs for 2000000 steps with 1085 atoms -Pair time (%) = 7355.59 (67.5611) -Bond time (%) = 1.49825 (0.0137615) -Kspce time (%) = 1771.67 (16.2728) -Neigh time (%) = 139.298 (1.27945) -Comm time (%) = 611.729 (5.61873) -Outpt time (%) = 0.0604326 (0.000555073) -Other time (%) = 1007.46 (9.25356) +Performance: 8.038 ns/day, 2.986 hours/ns, 93.037 timesteps/s +97.8% CPU use with 8 MPI tasks x 1 OpenMP threads -Nlocal: 90.4167 ave 104 max 78 min -Histogram: 1 1 0 2 3 2 0 2 0 1 -Nghost: 3967.25 ave 4032 max 3903 min -Histogram: 2 1 0 3 0 0 1 2 2 1 -Neighs: 35076 ave 40309 max 29087 min -Histogram: 1 0 1 1 5 0 0 1 1 2 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14210 | 15784 | 17215 | 781.2 | 73.42 +Bond | 2.2478 | 2.6697 | 3.2134 | 18.0 | 0.01 +Kspace | 2374.7 | 3809.1 | 5381.5 |1592.6 | 17.72 +Neigh | 329.94 | 330.16 | 330.4 | 1.0 | 1.54 +Comm | 544.24 | 563.67 | 646.58 | 133.0 | 2.62 +Output | 0.096739 | 0.098015 | 0.10628 | 1.0 | 0.00 +Modify | 656.66 | 881.84 | 928.94 | 288.4 | 4.10 +Other | | 125.8 | | | 0.59 -Total # of neighbors = 420912 -Ave neighs/atom = 387.937 -Ave special neighs/atom = 2.00922 -Neighbor list builds = 80745 +Nlocal: 135.625 ave 147 max 129 min +Histogram: 2 1 1 1 0 2 0 0 0 1 +Nghost: 4325.00 ave 4397 max 4285 min +Histogram: 2 1 0 2 1 1 0 0 0 1 +Neighs: 1.25000 ave 7 max 0 min +Histogram: 6 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 10 +Ave neighs/atom = 0.0092165899 +Ave special neighs/atom = 2.0092166 +Neighbor list builds = 80625 Dangerous builds = 0 # write_restart restart.*.lmp write_data data.*.lmp +System init for write_data ... PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.286206 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.2852746 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0142783 - estimated relative force accuracy = 4.29986e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2352 450 + estimated absolute RMS force accuracy = 0.01479583 + estimated relative force accuracy = 4.4557202e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Total wall time: 6:12:48