From c3fd41010d41b2c8ca3ff07fca043128c6ee42d1 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Fri, 15 May 2015 16:33:17 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13464 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/USER/fep/CH4hyd/fdti01/fdti01.lmp | 44 +- examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp | 53 +- examples/USER/fep/CH4hyd/fdti01/log.lammps | 7682 ++++++----------- examples/USER/fep/CH4hyd/fdti10/fdti10.lmp | 44 +- examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp | 52 +- examples/USER/fep/CH4hyd/fdti10/log.lammps | 7674 ++++++---------- examples/USER/fep/CH4hyd/fep01/fep01.lmp | 44 +- examples/USER/fep/CH4hyd/fep01/in.fep01.lmp | 53 +- examples/USER/fep/CH4hyd/fep01/log.lammps | 7682 ++++++----------- examples/USER/fep/CH4hyd/fep10/fep10.lmp | 44 +- examples/USER/fep/CH4hyd/fep10/in.fep10.lmp | 52 +- examples/USER/fep/CH4hyd/fep10/log.lammps | 7674 ++++++---------- lib/gpu/lal_coul_dsf.cu | 24 +- lib/gpu/lal_lj_dsf.cu | 16 +- src/GPU/pair_coul_dsf_gpu.cpp | 10 +- src/GPU/pair_lj_cut_coul_dsf_gpu.cpp | 8 +- src/USER-OMP/pair_born_coul_wolf_omp.cpp | 2 +- src/USER-OMP/pair_coul_dsf_omp.cpp | 9 +- src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp | 21 +- src/pair_born_coul_wolf.cpp | 2 +- src/pair_coul_dsf.cpp | 10 +- src/pair_coul_wolf.cpp | 8 +- src/pair_lj_cut_coul_dsf.cpp | 9 +- 23 files changed, 10777 insertions(+), 20440 deletions(-) diff --git a/examples/USER/fep/CH4hyd/fdti01/fdti01.lmp b/examples/USER/fep/CH4hyd/fdti01/fdti01.lmp index b6a6ca23a0..2dec639e92 100644 --- a/examples/USER/fep/CH4hyd/fdti01/fdti01.lmp +++ b/examples/USER/fep/CH4hyd/fdti01/fdti01.lmp @@ -1,22 +1,22 @@ -# Time-averaged data for fix fFEP -# TimeStep c_cFEP[1] c_cFEP[2] -125000 0.000490778 0.999186 -250000 0.00619786 0.989679 -375000 0.0128045 0.978813 -500000 0.0203102 0.96667 -625000 0.0272161 0.955808 -750000 0.0215735 0.965087 -875000 0.0148509 0.975821 -1000000 0.00936378 0.984752 -1125000 0.00490088 0.992007 -1250000 0.00388501 0.99366 -1375000 0.00122887 0.998043 -1500000 0.000498063 0.999247 -1625000 -0.000468616 1.00085 -1750000 -0.00131731 1.00226 -1875000 -0.00247035 1.00419 -2000000 -0.00306799 1.00519 -2125000 -0.00355565 1.006 -2250000 -0.00434289 1.00733 -2375000 -0.00497634 1.00839 -2500000 -0.00576373 1.00972 +# Time-averaged data for fix FEP +# TimeStep c_FEP[1] c_FEP[2] +100000 0.000289416 0.999521 +200000 0.00590502 0.990163 +300000 0.0115179 0.980934 +400000 0.0216052 0.96457 +500000 0.0222451 0.963797 +600000 0.0200038 0.967603 +700000 0.0152292 0.975176 +800000 0.00896315 0.985384 +900000 0.00585213 0.990434 +1000000 0.00327599 0.99467 +1100000 0.00159845 0.997437 +1200000 0.000171108 0.999804 +1300000 -0.000313183 1.00059 +1400000 -0.00148 1.00254 +1500000 -0.00297976 1.00504 +1600000 -0.00287926 1.00487 +1700000 -0.00430671 1.00727 +1800000 -0.00453729 1.00765 +1900000 -0.00507356 1.00856 +2000000 -0.00586954 1.0099 diff --git a/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp b/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp index 9c57446ca4..27597c7fd7 100644 --- a/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp +++ b/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp @@ -30,51 +30,54 @@ pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # C4H Hw pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 0.0 # H Ow pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # H Hw -variable nsteps equal 2500000 -variable nprint equal ${nsteps}/500 -variable ndump equal ${nsteps}/100 +variable TK equal 300.0 +variable PBAR equal 1.0 -variable temp equal 300.0 -variable press equal 1.0 - -fix fSHAKE all shake 0.0001 20 ${nprint} b 2 a 2 +fix SHAKE all shake 0.0001 20 0 b 2 a 2 neighbor 2.0 bin -timestep 2.0 +timestep 1.0 -velocity all create ${temp} 12345 +velocity all create ${TK} 12345 thermo_style multi -thermo ${nprint} +thermo 5000 -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 1000 +fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000 -run 250000 +set type 1*2 charge 0.0 +run 100000 reset_timestep 0 variable lambda equal ramp(0.0,1.0) +variable q1 equal -0.24*v_lambda +variable q2 equal 0.06*v_lambda -fix fADAPT all adapt/fep 125000 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda after yes +fix ADAPT all adapt/fep 100000 & + pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda & + atom charge 1 v_q1 & + atom charge 2 v_q2 & + after yes +fix PRINT all print 100000 "adapt lambda = ${lambda} q1 = ${q1} q2 = ${q2}" + variable dlambda equal 0.002 +variable dq1 equal -0.24*v_dlambda +variable dq2 equal 0.06*v_dlambda -compute cFEP all fep ${temp} pair lj/cut/tip4p/long/soft lambda 1*2 3*4 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 -fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fdti01.lmp +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti01.lmp -# compute cRDF all rdf 100 3 3 3 4 4 4 -# fix fRDF all ave/time 2000 500 ${nsteps} c_cRDF file rdf.lammps mode vector +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 -group owater type 3 -compute cMSD owater msd -fix fMSD owater ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C H O H - -run ${nsteps} +run 2000000 # write_restart restart.*.lmp write_data data.*.lmp diff --git a/examples/USER/fep/CH4hyd/fdti01/log.lammps b/examples/USER/fep/CH4hyd/fdti01/log.lammps index 138f0974e3..75d0a501da 100644 --- a/examples/USER/fep/CH4hyd/fdti01/log.lammps +++ b/examples/USER/fep/CH4hyd/fdti01/log.lammps @@ -1,4 +1,6 @@ -LAMMPS (12 Apr 2014) +LAMMPS (21 Jan 2015) +WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:89) + using 1 OpenMP thread(s) per MPI task # created by fftool print "Methane in TIP4P water" @@ -14,7 +16,7 @@ special_bonds lj/coul 0.0 0.0 0.5 read_data data.lmp orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 1 by 2 by 3 MPI processor grid + 2 by 2 by 3 MPI processor grid reading atoms ... 1085 atoms scanning bonds ... @@ -46,17 +48,10 @@ pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # C4H Hw pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 0.0 # H Ow pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # H Hw -variable nsteps equal 2500000 -variable nprint equal ${nsteps}/500 -variable nprint equal 2500000/500 -variable ndump equal ${nsteps}/100 -variable ndump equal 2500000/100 +variable TK equal 300.0 +variable PBAR equal 1.0 -variable temp equal 300.0 -variable press equal 1.0 - -fix fSHAKE all shake 0.0001 20 ${nprint} b 2 a 2 -fix fSHAKE all shake 0.0001 20 5000 b 2 a 2 +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 @@ -64,5093 +59,2678 @@ fix fSHAKE all shake 0.0001 20 5000 b 2 a 2 neighbor 2.0 bin -timestep 2.0 +timestep 1.0 -velocity all create ${temp} 12345 +velocity all create ${TK} 12345 velocity all create 300 12345 thermo_style multi -thermo ${nprint} thermo 5000 -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 1000 -fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 1000 -fix fNPT all npt temp 300 300 100 iso ${press} ${press} 1000 -fix fNPT all npt temp 300 300 100 iso 1 ${press} 1000 -fix fNPT all npt temp 300 300 100 iso 1 1 1000 +fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000 +fix TPSTAT all npt temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 1000 +fix TPSTAT all npt temp 300 300 100 iso ${PBAR} ${PBAR} 1000 +fix TPSTAT all npt temp 300 300 100 iso 1 ${PBAR} 1000 +fix TPSTAT all npt temp 300 300 100 iso 1 1 1000 -run 250000 +set type 1*2 charge 0.0 + 5 settings made for charge + +run 100000 PPPM initialization ... + extracting TIP4P info from pair style G vector (1/distance) = 0.270215 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0258727 - estimated relative force accuracy = 7.7915e-05 + estimated absolute RMS force accuracy = 0.0258696 + estimated relative force accuracy = 7.79055e-05 using double precision FFTs - 3d grid and FFT values/proc = 3696 675 -SHAKE stats (type/ave/delta) on step 0 - 2 0.9572 1.71599e-05 - 2 104.52 0.00161974 -Memory usage per processor = 5.49587 Mbytes + 3d grid and FFT values/proc = 2352 450 +Memory usage per processor = 8.39864 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = 548.4796 KinEng = 647.4319 Temp = 300.0000 -PotEng = -98.9523 E_bond = 0.0000 E_angle = 0.1685 +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 = 29920.5812 E_long = -29816.5343 Press = 1377.9650 +E_coul = 29916.9431 E_long = -29812.8842 Press = 44.8021 Volume = 19438.0383 -SHAKE stats (type/ave/delta) on step 5000 - 2 0.956968 4.77628e-06 - 2 104.52 0.000366538 ----------------- Step 5000 ----- CPU = 42.2769 (sec) ---------------- -TotEng = -3261.6530 KinEng = 675.4307 Temp = 312.9738 -PotEng = -3937.0837 E_bond = 0.0236 E_angle = 0.3781 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.8532 -E_coul = 25375.4347 E_long = -30014.7734 Press = -888.2693 -Volume = 11066.8588 -SHAKE stats (type/ave/delta) on step 10000 - 2 0.957012 1.18919e-05 - 2 104.52 0.00072573 ----------------- Step 10000 ----- CPU = 88.2123 (sec) ---------------- -TotEng = -3350.2405 KinEng = 632.1568 Temp = 292.9220 -PotEng = -3982.3973 E_bond = 0.1222 E_angle = 0.2802 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9283 -E_coul = 25235.0410 E_long = -30015.7690 Press = 860.1290 -Volume = 10823.1490 -SHAKE stats (type/ave/delta) on step 15000 - 2 0.957028 5.94589e-06 - 2 104.52 0.000452914 ----------------- Step 15000 ----- CPU = 133.6248 (sec) ---------------- -TotEng = -3253.3514 KinEng = 658.5546 Temp = 305.1539 -PotEng = -3911.9059 E_bond = 0.1628 E_angle = 0.2740 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8094 -E_coul = 25338.6631 E_long = -30013.8153 Press = 965.2953 -Volume = 10852.2681 -SHAKE stats (type/ave/delta) on step 20000 - 2 0.95701 7.89244e-06 - 2 104.52 0.000606133 ----------------- Step 20000 ----- CPU = 180.7964 (sec) ---------------- -TotEng = -3335.3868 KinEng = 640.8566 Temp = 296.9532 -PotEng = -3976.2434 E_bond = 0.1646 E_angle = 0.3530 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.3216 -E_coul = 25251.4611 E_long = -30016.5438 Press = 991.0030 -Volume = 10827.2117 -SHAKE stats (type/ave/delta) on step 25000 - 2 0.956982 4.95943e-06 - 2 104.52 0.000416774 ----------------- Step 25000 ----- CPU = 227.1977 (sec) ---------------- -TotEng = -3285.7314 KinEng = 646.3870 Temp = 299.5158 -PotEng = -3932.1184 E_bond = 0.0967 E_angle = 0.4742 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4949 -E_coul = 25343.9098 E_long = -30015.0940 Press = 241.6040 -Volume = 10872.6141 -SHAKE stats (type/ave/delta) on step 30000 - 2 0.957056 5.61182e-06 - 2 104.52 0.000408936 ----------------- Step 30000 ----- CPU = 272.8836 (sec) ---------------- -TotEng = -3318.8395 KinEng = 648.4176 Temp = 300.4567 -PotEng = -3967.2570 E_bond = 0.1351 E_angle = 0.5602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8163 -E_coul = 25324.0564 E_long = -30017.8250 Press = -265.2656 -Volume = 10781.4914 -SHAKE stats (type/ave/delta) on step 35000 - 2 0.956985 8.2853e-06 - 2 104.52 0.000556762 ----------------- Step 35000 ----- CPU = 318.6148 (sec) ---------------- -TotEng = -3299.5940 KinEng = 660.3016 Temp = 305.9634 -PotEng = -3959.8956 E_bond = 0.3736 E_angle = 1.7534 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1063 -E_coul = 25324.1309 E_long = -30015.2598 Press = -158.5254 -Volume = 10876.2249 -SHAKE stats (type/ave/delta) on step 40000 - 2 0.957031 6.43591e-06 - 2 104.52 0.000614817 ----------------- Step 40000 ----- CPU = 364.2919 (sec) ---------------- -TotEng = -3299.9588 KinEng = 667.8986 Temp = 309.4836 -PotEng = -3967.8574 E_bond = 1.4133 E_angle = 2.0654 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4264 -E_coul = 25295.6354 E_long = -30016.3980 Press = 589.5396 -Volume = 10735.8951 -SHAKE stats (type/ave/delta) on step 45000 - 2 0.956983 6.58241e-06 - 2 104.52 0.000493721 ----------------- Step 45000 ----- CPU = 410.1968 (sec) ---------------- -TotEng = -3254.7978 KinEng = 649.1467 Temp = 300.7946 -PotEng = -3903.9444 E_bond = 0.1729 E_angle = 3.7133 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.7228 -E_coul = 25407.0641 E_long = -30015.6174 Press = -714.6113 -Volume = 11080.9641 -SHAKE stats (type/ave/delta) on step 50000 - 2 0.956917 7.18125e-06 - 2 104.52 0.000555664 ----------------- Step 50000 ----- CPU = 455.7746 (sec) ---------------- -TotEng = -3219.8680 KinEng = 652.5554 Temp = 302.3740 -PotEng = -3872.4234 E_bond = 0.7415 E_angle = 3.6026 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7208 -E_coul = 25451.5357 E_long = -30014.0240 Press = -283.5741 -Volume = 11062.7961 -SHAKE stats (type/ave/delta) on step 55000 - 2 0.95703 8.65925e-06 - 2 104.52 0.000682672 ----------------- Step 55000 ----- CPU = 502.5155 (sec) ---------------- -TotEng = -3241.4708 KinEng = 656.6128 Temp = 304.2541 -PotEng = -3898.0836 E_bond = 0.1563 E_angle = 2.9743 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.7689 -E_coul = 25444.1233 E_long = -30013.1064 Press = -847.7078 -Volume = 10862.9815 -SHAKE stats (type/ave/delta) on step 60000 - 2 0.957024 6.999e-06 - 2 104.52 0.000467865 ----------------- Step 60000 ----- CPU = 548.1857 (sec) ---------------- -TotEng = -3323.3213 KinEng = 657.6342 Temp = 304.7274 -PotEng = -3980.9555 E_bond = 0.1265 E_angle = 1.3334 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3079 -E_coul = 25304.1427 E_long = -30015.8659 Press = -382.3928 -Volume = 10833.4955 -SHAKE stats (type/ave/delta) on step 65000 - 2 0.957017 6.16431e-06 - 2 104.52 0.000698347 ----------------- Step 65000 ----- CPU = 593.8617 (sec) ---------------- -TotEng = -3269.5237 KinEng = 652.6305 Temp = 302.4089 -PotEng = -3922.1543 E_bond = 0.5510 E_angle = 2.3685 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 650.1288 -E_coul = 25437.7283 E_long = -30012.9309 Press = -1838.8479 -Volume = 11019.4740 -SHAKE stats (type/ave/delta) on step 70000 - 2 0.956962 8.47486e-06 - 2 104.52 0.00072569 ----------------- Step 70000 ----- CPU = 640.0453 (sec) ---------------- -TotEng = -3250.4962 KinEng = 679.0148 Temp = 314.6345 -PotEng = -3929.5110 E_bond = 0.6351 E_angle = 2.1948 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9926 -E_coul = 25342.1330 E_long = -30016.4665 Press = 127.8404 -Volume = 10892.6747 -SHAKE stats (type/ave/delta) on step 75000 - 2 0.956984 5.3197e-06 - 2 104.52 0.000491953 ----------------- Step 75000 ----- CPU = 686.5123 (sec) ---------------- -TotEng = -3245.1295 KinEng = 647.0642 Temp = 299.8296 -PotEng = -3892.1938 E_bond = 0.9918 E_angle = 2.0617 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2054 -E_coul = 25344.9247 E_long = -30015.3773 Press = 749.8880 -Volume = 11036.5014 -SHAKE stats (type/ave/delta) on step 80000 - 2 0.956989 1.10749e-05 - 2 104.52 0.00095038 ----------------- Step 80000 ----- CPU = 731.8046 (sec) ---------------- -TotEng = -3277.7092 KinEng = 659.0808 Temp = 305.3977 -PotEng = -3936.7900 E_bond = 0.0622 E_angle = 1.2634 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1695 -E_coul = 25324.8367 E_long = -30016.1219 Press = 690.7946 -Volume = 10661.6681 -SHAKE stats (type/ave/delta) on step 85000 - 2 0.95696 1.4632e-05 - 2 104.52 0.0014576 ----------------- Step 85000 ----- CPU = 777.5935 (sec) ---------------- -TotEng = -3350.1970 KinEng = 644.9031 Temp = 298.8282 -PotEng = -3995.1001 E_bond = 0.2619 E_angle = 1.7342 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6592 -E_coul = 25291.9437 E_long = -30015.6990 Press = -603.0925 -Volume = 10883.9729 -SHAKE stats (type/ave/delta) on step 90000 - 2 0.957015 9.01738e-06 - 2 104.52 0.000584204 ----------------- Step 90000 ----- CPU = 823.6037 (sec) ---------------- -TotEng = -3250.1864 KinEng = 667.9152 Temp = 309.4913 -PotEng = -3918.1017 E_bond = 0.6827 E_angle = 1.8989 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9144 -E_coul = 25359.0232 E_long = -30013.6208 Press = -22.5886 -Volume = 10875.0529 -SHAKE stats (type/ave/delta) on step 95000 - 2 0.956966 4.45216e-06 - 2 104.52 0.000468467 ----------------- Step 95000 ----- CPU = 868.3451 (sec) ---------------- -TotEng = -3226.5749 KinEng = 686.4924 Temp = 318.0994 -PotEng = -3913.0673 E_bond = 0.4594 E_angle = 2.3576 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.7521 -E_coul = 25394.0058 E_long = -30017.6422 Press = -590.0308 -Volume = 11164.9080 -SHAKE stats (type/ave/delta) on step 100000 - 2 0.956965 3.84316e-06 - 2 104.52 0.000419589 ----------------- Step 100000 ----- CPU = 914.0204 (sec) ---------------- -TotEng = -3299.4886 KinEng = 661.1259 Temp = 306.3454 -PotEng = -3960.6145 E_bond = 0.2970 E_angle = 0.7014 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5829 -E_coul = 25335.0081 E_long = -30014.2040 Press = -590.0463 -Volume = 10966.0304 -SHAKE stats (type/ave/delta) on step 105000 - 2 0.957028 7.13879e-06 - 2 104.52 0.000586686 ----------------- Step 105000 ----- CPU = 959.5495 (sec) ---------------- -TotEng = -3289.9948 KinEng = 651.9836 Temp = 302.1091 -PotEng = -3941.9784 E_bond = 0.2471 E_angle = 1.3715 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.8860 -E_coul = 25369.5967 E_long = -30014.0797 Press = -995.6877 -Volume = 11013.3668 -SHAKE stats (type/ave/delta) on step 110000 - 2 0.956939 1.04553e-05 - 2 104.52 0.000977278 ----------------- Step 110000 ----- CPU = 1005.9892 (sec) ---------------- -TotEng = -3276.5970 KinEng = 618.5929 Temp = 286.6369 -PotEng = -3895.1899 E_bond = 0.5222 E_angle = 1.5001 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.2747 -E_coul = 25446.0002 E_long = -30012.4870 Press = -1065.9462 -Volume = 10924.4868 -SHAKE stats (type/ave/delta) on step 115000 - 2 0.957031 6.35306e-06 - 2 104.52 0.000479819 ----------------- Step 115000 ----- CPU = 1052.5881 (sec) ---------------- -TotEng = -3248.7233 KinEng = 697.8955 Temp = 323.3833 -PotEng = -3946.6188 E_bond = 0.3911 E_angle = 1.4356 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6401 -E_coul = 25354.7831 E_long = -30015.8687 Press = -529.9856 -Volume = 10997.6645 -SHAKE stats (type/ave/delta) on step 120000 - 2 0.957048 9.35823e-06 - 2 104.52 0.000786696 ----------------- Step 120000 ----- CPU = 1098.3726 (sec) ---------------- -TotEng = -3261.9928 KinEng = 660.3334 Temp = 305.9781 -PotEng = -3922.3262 E_bond = 0.2038 E_angle = 3.0592 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5641 -E_coul = 25346.7929 E_long = -30013.9463 Press = 366.9393 -Volume = 10792.0763 -SHAKE stats (type/ave/delta) on step 125000 - 2 0.95703 7.14548e-06 - 2 104.52 0.00059386 ----------------- Step 125000 ----- CPU = 1144.3526 (sec) ---------------- -TotEng = -3210.8530 KinEng = 637.6372 Temp = 295.4614 -PotEng = -3848.4902 E_bond = 0.2314 E_angle = 0.9520 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7914 -E_coul = 25481.9392 E_long = -30015.4041 Press = -753.9689 -Volume = 11195.2292 -SHAKE stats (type/ave/delta) on step 130000 - 2 0.956987 9.4431e-06 - 2 104.52 0.00107295 ----------------- Step 130000 ----- CPU = 1190.7503 (sec) ---------------- -TotEng = -3237.1189 KinEng = 656.3368 Temp = 304.1262 -PotEng = -3893.4557 E_bond = 0.2412 E_angle = 1.0955 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 658.1563 -E_coul = 25458.0023 E_long = -30010.9510 Press = -1170.2654 -Volume = 11004.7570 -SHAKE stats (type/ave/delta) on step 135000 - 2 0.95709 1.22165e-05 - 2 104.52 0.000883651 ----------------- Step 135000 ----- CPU = 1236.6124 (sec) ---------------- -TotEng = -3336.2683 KinEng = 658.5569 Temp = 305.1549 -PotEng = -3994.8251 E_bond = 0.3943 E_angle = 2.3077 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5759 -E_coul = 25258.9883 E_long = -30014.0914 Press = -110.7044 -Volume = 10907.1110 -SHAKE stats (type/ave/delta) on step 140000 - 2 0.956975 4.83107e-06 - 2 104.52 0.000488248 ----------------- Step 140000 ----- CPU = 1282.2805 (sec) ---------------- -TotEng = -3235.3660 KinEng = 691.1155 Temp = 320.2416 -PotEng = -3926.4815 E_bond = 0.2526 E_angle = 1.8747 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.5012 -E_coul = 25263.9340 E_long = -30013.0441 Press = 1745.9023 -Volume = 10890.7152 -SHAKE stats (type/ave/delta) on step 145000 - 2 0.957001 5.22341e-06 - 2 104.52 0.000565075 ----------------- Step 145000 ----- CPU = 1327.2427 (sec) ---------------- -TotEng = -3231.9934 KinEng = 698.3624 Temp = 323.5996 -PotEng = -3930.3558 E_bond = 0.1289 E_angle = 1.0878 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9974 -E_coul = 25335.5893 E_long = -30014.1591 Press = 217.9036 -Volume = 10984.8547 -SHAKE stats (type/ave/delta) on step 150000 - 2 0.95702 9.01208e-06 - 2 104.52 0.000792029 ----------------- Step 150000 ----- CPU = 1373.3829 (sec) ---------------- -TotEng = -3284.2033 KinEng = 640.6539 Temp = 296.8593 -PotEng = -3924.8572 E_bond = 0.6905 E_angle = 1.6019 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3551 -E_coul = 25366.9114 E_long = -30013.4161 Press = -634.8505 -Volume = 11002.5408 -SHAKE stats (type/ave/delta) on step 155000 - 2 0.956992 4.88837e-06 - 2 104.52 0.000498395 ----------------- Step 155000 ----- CPU = 1420.3029 (sec) ---------------- -TotEng = -3285.0607 KinEng = 645.7119 Temp = 299.2030 -PotEng = -3930.7726 E_bond = 0.3269 E_angle = 0.8991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0374 -E_coul = 25364.1352 E_long = -30013.1713 Press = -319.9065 -Volume = 11022.1151 -SHAKE stats (type/ave/delta) on step 160000 - 2 0.957014 4.36225e-06 - 2 104.52 0.000430434 ----------------- Step 160000 ----- CPU = 1465.7328 (sec) ---------------- -TotEng = -3284.8686 KinEng = 669.9561 Temp = 310.4370 -PotEng = -3954.8247 E_bond = 0.0605 E_angle = 1.0846 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3307 -E_coul = 25322.8929 E_long = -30013.1935 Press = -177.1609 -Volume = 10939.6940 -SHAKE stats (type/ave/delta) on step 165000 - 2 0.957006 9.67824e-06 - 2 104.52 0.000706776 ----------------- Step 165000 ----- CPU = 1510.3093 (sec) ---------------- -TotEng = -3255.4074 KinEng = 675.8542 Temp = 313.1700 -PotEng = -3931.2616 E_bond = 0.7014 E_angle = 0.7025 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6234 -E_coul = 25358.6859 E_long = -30013.9748 Press = 352.9565 -Volume = 10747.7812 -SHAKE stats (type/ave/delta) on step 170000 - 2 0.956965 4.77626e-06 - 2 104.52 0.000401707 ----------------- Step 170000 ----- CPU = 1555.3861 (sec) ---------------- -TotEng = -3258.2644 KinEng = 651.7962 Temp = 302.0223 -PotEng = -3910.0606 E_bond = 0.2779 E_angle = 0.8190 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.7077 -E_coul = 25416.4394 E_long = -30014.3046 Press = -785.8779 -Volume = 10943.2420 -SHAKE stats (type/ave/delta) on step 175000 - 2 0.957002 6.06603e-06 - 2 104.52 0.000487489 ----------------- Step 175000 ----- CPU = 1600.6773 (sec) ---------------- -TotEng = -3324.2215 KinEng = 622.2995 Temp = 288.3544 -PotEng = -3946.5210 E_bond = 0.0541 E_angle = 0.5692 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.3517 -E_coul = 25358.9376 E_long = -30016.4335 Press = -1174.3802 -Volume = 11130.0495 -SHAKE stats (type/ave/delta) on step 180000 - 2 0.956991 5.44625e-06 - 2 104.52 0.000423557 ----------------- Step 180000 ----- CPU = 1645.9018 (sec) ---------------- -TotEng = -3279.6857 KinEng = 612.0161 Temp = 283.5894 -PotEng = -3891.7018 E_bond = 0.3323 E_angle = 1.2392 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.1119 -E_coul = 25443.6203 E_long = -30015.0055 Press = -862.1657 -Volume = 10980.6252 -SHAKE stats (type/ave/delta) on step 185000 - 2 0.957017 9.48599e-06 - 2 104.52 0.000701994 ----------------- Step 185000 ----- CPU = 1691.0521 (sec) ---------------- -TotEng = -3308.2799 KinEng = 595.0199 Temp = 275.7139 -PotEng = -3903.2998 E_bond = 0.0753 E_angle = 0.6889 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2358 -E_coul = 25359.3732 E_long = -30013.6730 Press = 626.3829 -Volume = 10787.3922 -SHAKE stats (type/ave/delta) on step 190000 - 2 0.956959 7.6424e-06 - 2 104.52 0.000681996 ----------------- Step 190000 ----- CPU = 1736.8226 (sec) ---------------- -TotEng = -3264.3621 KinEng = 639.0031 Temp = 296.0944 -PotEng = -3903.3653 E_bond = 0.3424 E_angle = 0.7981 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5881 -E_coul = 25413.3057 E_long = -30014.3996 Press = -1002.1916 -Volume = 11292.6496 -SHAKE stats (type/ave/delta) on step 195000 - 2 0.956987 8.1644e-06 - 2 104.52 0.000452502 ----------------- Step 195000 ----- CPU = 1782.5105 (sec) ---------------- -TotEng = -3354.7260 KinEng = 612.9352 Temp = 284.0153 -PotEng = -3967.6612 E_bond = 0.1625 E_angle = 0.9645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.8442 -E_coul = 25345.5221 E_long = -30014.1546 Press = -973.5914 -Volume = 10844.9906 -SHAKE stats (type/ave/delta) on step 200000 - 2 0.957033 5.12299e-06 - 2 104.52 0.000421499 ----------------- Step 200000 ----- CPU = 1828.0561 (sec) ---------------- -TotEng = -3281.1087 KinEng = 623.0758 Temp = 288.7141 -PotEng = -3904.1845 E_bond = 0.0715 E_angle = 1.0939 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.0582 -E_coul = 25408.0308 E_long = -30011.4389 Press = -776.5805 -Volume = 11038.7545 -SHAKE stats (type/ave/delta) on step 205000 - 2 0.956978 4.55978e-06 - 2 104.52 0.000385713 ----------------- Step 205000 ----- CPU = 1874.2735 (sec) ---------------- -TotEng = -3246.6011 KinEng = 653.5378 Temp = 302.8293 -PotEng = -3900.1389 E_bond = 0.1694 E_angle = 0.3307 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.5200 -E_coul = 25418.0968 E_long = -30016.2558 Press = -887.2637 -Volume = 11157.0520 -SHAKE stats (type/ave/delta) on step 210000 - 2 0.956977 8.03622e-06 - 2 104.52 0.000924772 ----------------- Step 210000 ----- CPU = 1920.3043 (sec) ---------------- -TotEng = -3281.4669 KinEng = 656.1145 Temp = 304.0232 -PotEng = -3937.5814 E_bond = 0.0614 E_angle = 0.8318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7740 -E_coul = 25361.3307 E_long = -30017.5793 Press = -207.5765 -Volume = 10847.7256 -SHAKE stats (type/ave/delta) on step 215000 - 2 0.956961 7.12639e-06 - 2 104.52 0.000831357 ----------------- Step 215000 ----- CPU = 1966.0145 (sec) ---------------- -TotEng = -3274.7630 KinEng = 668.5510 Temp = 309.7859 -PotEng = -3943.3140 E_bond = 0.0993 E_angle = 0.7566 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.4783 -E_coul = 25360.1714 E_long = -30015.8195 Press = -695.5255 -Volume = 11073.6289 -SHAKE stats (type/ave/delta) on step 220000 - 2 0.956965 6.03075e-06 - 2 104.52 0.000521382 ----------------- Step 220000 ----- CPU = 2010.9260 (sec) ---------------- -TotEng = -3306.4196 KinEng = 630.5215 Temp = 292.1642 -PotEng = -3936.9411 E_bond = 0.0255 E_angle = 0.8214 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3053 -E_coul = 25378.5302 E_long = -30015.6236 Press = -520.5682 -Volume = 10764.0966 -SHAKE stats (type/ave/delta) on step 225000 - 2 0.957029 7.01426e-06 - 2 104.52 0.000511497 ----------------- Step 225000 ----- CPU = 2055.4542 (sec) ---------------- -TotEng = -3278.6329 KinEng = 639.6705 Temp = 296.4036 -PotEng = -3918.3035 E_bond = 0.0866 E_angle = 1.1566 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0165 -E_coul = 25347.6505 E_long = -30012.2136 Press = 148.7011 -Volume = 11048.8413 -SHAKE stats (type/ave/delta) on step 230000 - 2 0.957002 5.67262e-06 - 2 104.52 0.000425866 ----------------- Step 230000 ----- CPU = 2101.2546 (sec) ---------------- -TotEng = -3308.3905 KinEng = 656.9594 Temp = 304.4147 -PotEng = -3965.3499 E_bond = 0.1041 E_angle = 0.7477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.8971 -E_coul = 25257.7179 E_long = -30018.8167 Press = 1053.1112 -Volume = 11021.7748 -SHAKE stats (type/ave/delta) on step 235000 - 2 0.956992 8.51553e-06 - 2 104.52 0.000522681 ----------------- Step 235000 ----- CPU = 2147.1847 (sec) ---------------- -TotEng = -3322.2716 KinEng = 637.1935 Temp = 295.2558 -PotEng = -3959.4651 E_bond = 0.0684 E_angle = 0.5009 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1126 -E_coul = 25287.7069 E_long = -30015.8540 Press = 715.3348 -Volume = 10905.8659 -SHAKE stats (type/ave/delta) on step 240000 - 2 0.956997 5.34547e-06 - 2 104.52 0.000507774 ----------------- Step 240000 ----- CPU = 2191.9163 (sec) ---------------- -TotEng = -3322.1988 KinEng = 680.2343 Temp = 315.1996 -PotEng = -4002.4330 E_bond = 0.1115 E_angle = 1.4446 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.1362 -E_coul = 25270.8471 E_long = -30015.9723 Press = -480.3050 -Volume = 10834.3737 -SHAKE stats (type/ave/delta) on step 245000 - 2 0.957023 7.16271e-06 - 2 104.52 0.000613841 ----------------- Step 245000 ----- CPU = 2238.1185 (sec) ---------------- -TotEng = -3216.6028 KinEng = 660.4428 Temp = 306.0288 -PotEng = -3877.0455 E_bond = 0.3660 E_angle = 1.1907 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.8242 -E_coul = 25439.8159 E_long = -30014.2423 Press = -192.2300 -Volume = 10954.1892 -SHAKE stats (type/ave/delta) on step 250000 - 2 0.956956 1.56888e-05 - 2 104.52 0.00115842 ----------------- Step 250000 ----- CPU = 2284.6057 (sec) ---------------- -TotEng = -3317.8720 KinEng = 637.0838 Temp = 295.2050 -PotEng = -3954.9558 E_bond = 0.0376 E_angle = 0.9403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.4157 -E_coul = 25346.8154 E_long = -30016.1649 Press = -587.3899 -Volume = 10951.7519 -Loop time of 2284.61 on 6 procs for 250000 steps with 1085 atoms +---------------- Step 5000 ----- CPU = 23.9973 (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 = 50.6541 (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 = 76.4332 (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 = 102.3833 (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 = 127.6678 (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 = 153.2489 (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 = 178.7390 (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 = 204.3248 (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 = 230.3334 (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 = 256.4890 (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 = 282.3468 (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 = 308.1508 (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 = 333.7004 (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 = 359.4256 (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 = 385.4701 (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 = 411.3937 (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 = 437.0063 (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 = 462.8088 (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 = 488.4703 (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 = 514.7015 (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 514.702 on 12 procs (12 MPI x 1 OpenMP) for 100000 steps with 1085 atoms -Pair time (%) = 1704.81 (74.6216) -Bond time (%) = 0.277084 (0.0121283) -Kspce time (%) = 262.656 (11.4968) -Neigh time (%) = 65.8276 (2.88135) -Comm time (%) = 86.2444 (3.77502) -Outpt time (%) = 0.00291228 (0.000127474) -Other time (%) = 164.789 (7.21302) +Pair time (%) = 343.208 (66.681) +Bond time (%) = 0.0763082 (0.0148257) +Kspce time (%) = 83.1945 (16.1636) +Neigh time (%) = 7.06672 (1.37298) +Comm time (%) = 31.3564 (6.09214) +Outpt time (%) = 0.00136105 (0.000264435) +Other time (%) = 49.798 (9.67511) -Nlocal: 180.833 ave 190 max 172 min -Histogram: 1 0 1 1 0 0 1 1 0 1 -Nghost: 5066.83 ave 5116 max 5044 min -Histogram: 2 0 3 0 0 0 0 0 0 1 -Neighs: 68886.7 ave 71528 max 66314 min -Histogram: 2 0 0 1 0 0 1 0 1 1 +Nlocal: 90.4167 ave 99 max 82 min +Histogram: 1 2 1 2 0 1 0 3 1 1 +Nghost: 3963 ave 4019 max 3876 min +Histogram: 1 0 1 1 1 1 2 1 2 2 +Neighs: 34547.3 ave 39833 max 30346 min +Histogram: 2 2 1 1 1 1 0 2 1 1 -Total # of neighbors = 413320 -Ave neighs/atom = 380.94 +Total # of neighbors = 414568 +Ave neighs/atom = 382.09 Ave special neighs/atom = 2.00922 -Neighbor list builds = 19934 -Dangerous builds = 2476 - +Neighbor list builds = 4077 +Dangerous builds = 1 reset_timestep 0 variable lambda equal ramp(0.0,1.0) +variable q1 equal -0.24*v_lambda +variable q2 equal 0.06*v_lambda -fix fADAPT all adapt/fep 125000 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda after yes +fix ADAPT all adapt/fep 100000 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 after yes + +fix PRINT all print 100000 "adapt lambda = ${lambda} q1 = ${q1} q2 = ${q2}" variable dlambda equal 0.002 +variable dq1 equal -0.24*v_dlambda +variable dq2 equal 0.06*v_dlambda -compute cFEP all fep ${temp} pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda -compute cFEP all fep 300 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda +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 fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fdti01.lmp +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti01.lmp -# compute cRDF all rdf 100 3 3 3 4 4 4 -# fix fRDF all ave/time 2000 500 ${nsteps} c_cRDF file rdf.lammps mode vector +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 -group owater type 3 -360 atoms in group owater -compute cMSD owater msd -fix fMSD owater ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps -fix fMSD owater ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C H O H - -run ${nsteps} -run 2500000 +run 2000000 PPPM initialization ... - G vector (1/distance) = 0.28573 + extracting TIP4P info from pair style + G vector (1/distance) = 0.285792 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0145422 - estimated relative force accuracy = 4.37936e-05 + estimated absolute RMS force accuracy = 0.0145065 + estimated relative force accuracy = 4.3686e-05 using double precision FFTs - 3d grid and FFT values/proc = 3696 675 + 3d grid and FFT values/proc = 2352 450 FEP settings ... temperature = 300.000000 tail no lj/cut/tip4p/long/soft lambda 1-2 3-4 -SHAKE stats (type/ave/delta) on step 0 - 2 0.956956 1.56888e-05 - 2 104.52 0.00115842 -Memory usage per processor = 7.2998 Mbytes + 1-1 charge + 2-2 charge +Memory usage per processor = 10.176 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3317.7893 KinEng = 637.0838 Temp = 295.2050 -PotEng = -3954.8731 E_bond = 0.0376 E_angle = 0.9403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.4157 -E_coul = 27068.4151 E_long = -31737.6818 Press = -586.0302 -Volume = 10951.7519 -SHAKE stats (type/ave/delta) on step 5000 - 2 0.957022 5.18487e-06 - 2 104.52 0.000397825 ----------------- Step 5000 ----- CPU = 45.4275 (sec) ---------------- -TotEng = -3210.1147 KinEng = 657.0809 Temp = 304.4710 -PotEng = -3867.1955 E_bond = 0.0625 E_angle = 1.1704 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.6302 -E_coul = 27096.0003 E_long = -31735.0590 Press = 1070.3816 -Volume = 11132.4310 -SHAKE stats (type/ave/delta) on step 10000 - 2 0.957017 4.53181e-06 - 2 104.52 0.000404742 ----------------- Step 10000 ----- CPU = 90.8405 (sec) ---------------- -TotEng = -3279.5294 KinEng = 643.3725 Temp = 298.1190 -PotEng = -3922.9019 E_bond = 0.1620 E_angle = 1.3446 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3192 -E_coul = 27058.1261 E_long = -31736.8538 Press = 654.9338 -Volume = 10973.0228 -SHAKE stats (type/ave/delta) on step 15000 - 2 0.957008 6.0649e-06 - 2 104.52 0.000424725 ----------------- Step 15000 ----- CPU = 136.8711 (sec) ---------------- -TotEng = -3239.0235 KinEng = 653.4613 Temp = 302.7938 -PotEng = -3892.4848 E_bond = 0.2169 E_angle = 1.3733 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0443 -E_coul = 27103.0568 E_long = -31739.1761 Press = 577.7604 -Volume = 10892.4178 -SHAKE stats (type/ave/delta) on step 20000 - 2 0.956991 8.34477e-06 - 2 104.52 0.000670139 ----------------- Step 20000 ----- CPU = 183.4176 (sec) ---------------- -TotEng = -3345.5191 KinEng = 629.9077 Temp = 291.8798 -PotEng = -3975.4268 E_bond = 0.0933 E_angle = 2.5915 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 856.7924 -E_coul = 26904.1424 E_long = -31739.0464 Press = 2100.3988 -Volume = 10886.1187 -SHAKE stats (type/ave/delta) on step 25000 - 2 0.957021 4.23416e-06 - 2 104.52 0.000422409 ----------------- Step 25000 ----- CPU = 228.9071 (sec) ---------------- -TotEng = -3306.8400 KinEng = 650.5061 Temp = 301.4245 -PotEng = -3957.3461 E_bond = 0.1685 E_angle = 1.1100 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8771 -E_coul = 26996.1358 E_long = -31735.6375 Press = 1059.3837 -Volume = 10767.7219 -SHAKE stats (type/ave/delta) on step 30000 - 2 0.957031 6.53054e-06 - 2 104.52 0.000717541 ----------------- Step 30000 ----- CPU = 277.2233 (sec) ---------------- -TotEng = -3235.6639 KinEng = 690.8332 Temp = 320.1108 -PotEng = -3926.4971 E_bond = 0.2780 E_angle = 1.7477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3939 -E_coul = 27080.1784 E_long = -31735.0950 Press = -361.9679 -Volume = 11132.1699 -SHAKE stats (type/ave/delta) on step 35000 - 2 0.956977 6.73399e-06 - 2 104.52 0.000555424 ----------------- Step 35000 ----- CPU = 325.9490 (sec) ---------------- -TotEng = -3271.9853 KinEng = 644.1546 Temp = 298.4814 -PotEng = -3916.1398 E_bond = 0.2605 E_angle = 1.3362 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3578 -E_coul = 27089.0814 E_long = -31738.1758 Press = 155.4860 -Volume = 10834.2100 -SHAKE stats (type/ave/delta) on step 40000 - 2 0.957033 1.10618e-05 - 2 104.52 0.000971595 ----------------- Step 40000 ----- CPU = 374.3418 (sec) ---------------- -TotEng = -3276.8256 KinEng = 641.3795 Temp = 297.1955 -PotEng = -3918.2052 E_bond = 0.4366 E_angle = 1.2559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8583 -E_coul = 27094.7897 E_long = -31738.5456 Press = -333.6602 -Volume = 11165.6815 -SHAKE stats (type/ave/delta) on step 45000 - 2 0.956991 7.27808e-06 - 2 104.52 0.000462359 ----------------- Step 45000 ----- CPU = 422.3349 (sec) ---------------- -TotEng = -3305.4768 KinEng = 633.2454 Temp = 293.4264 -PotEng = -3938.7223 E_bond = 0.0892 E_angle = 0.3176 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8690 -E_coul = 27051.3895 E_long = -31737.3876 Press = 528.0387 -Volume = 10682.9279 -SHAKE stats (type/ave/delta) on step 50000 - 2 0.957027 4.95492e-06 - 2 104.52 0.000572622 ----------------- Step 50000 ----- CPU = 469.9504 (sec) ---------------- -TotEng = -3286.8480 KinEng = 655.6879 Temp = 303.8255 -PotEng = -3942.5359 E_bond = 0.8049 E_angle = 1.2430 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9839 -E_coul = 27020.5102 E_long = -31737.0779 Press = 713.1284 -Volume = 10920.1944 -SHAKE stats (type/ave/delta) on step 55000 - 2 0.957032 8.86739e-06 - 2 104.52 0.000979198 ----------------- Step 55000 ----- CPU = 518.0873 (sec) ---------------- -TotEng = -3289.5937 KinEng = 660.5791 Temp = 306.0920 -PotEng = -3950.1728 E_bond = 0.0604 E_angle = 1.3416 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.2528 -E_coul = 27113.2838 E_long = -31736.1115 Press = -1018.0653 -Volume = 10630.5483 -SHAKE stats (type/ave/delta) on step 60000 - 2 0.957001 4.40006e-06 - 2 104.52 0.000445069 ----------------- Step 60000 ----- CPU = 567.2747 (sec) ---------------- -TotEng = -3291.2307 KinEng = 630.5979 Temp = 292.1996 -PotEng = -3921.8286 E_bond = 0.0866 E_angle = 0.7558 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5626 -E_coul = 27050.3718 E_long = -31736.6054 Press = 850.8037 -Volume = 10836.7407 -SHAKE stats (type/ave/delta) on step 65000 - 2 0.956969 6.93331e-06 - 2 104.52 0.000584579 ----------------- Step 65000 ----- CPU = 616.2061 (sec) ---------------- -TotEng = -3323.7501 KinEng = 652.3679 Temp = 302.2872 -PotEng = -3976.1180 E_bond = 0.2765 E_angle = 1.4066 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.6808 -E_coul = 27027.6008 E_long = -31738.0827 Press = -305.9971 -Volume = 10874.4089 -SHAKE stats (type/ave/delta) on step 70000 - 2 0.956991 2.20985e-05 - 2 104.52 0.000944368 ----------------- Step 70000 ----- CPU = 664.1603 (sec) ---------------- -TotEng = -3335.3906 KinEng = 642.7675 Temp = 297.8386 -PotEng = -3978.1580 E_bond = 0.7591 E_angle = 1.7600 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0040 -E_coul = 27012.3058 E_long = -31739.9870 Press = 133.3509 -Volume = 10784.1991 -SHAKE stats (type/ave/delta) on step 75000 - 2 0.957006 1.81215e-05 - 2 104.52 0.00109075 ----------------- Step 75000 ----- CPU = 711.7634 (sec) ---------------- -TotEng = -3282.0875 KinEng = 640.0487 Temp = 296.5788 -PotEng = -3922.1362 E_bond = 0.1134 E_angle = 2.1346 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.1429 -E_coul = 27036.0722 E_long = -31737.5992 Press = 938.1891 -Volume = 10914.6264 -SHAKE stats (type/ave/delta) on step 80000 - 2 0.956994 8.25194e-06 - 2 104.52 0.000479215 ----------------- Step 80000 ----- CPU = 758.9546 (sec) ---------------- -TotEng = -3338.7488 KinEng = 622.8591 Temp = 288.6137 -PotEng = -3961.6079 E_bond = 0.0699 E_angle = 2.6516 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9562 -E_coul = 27027.0890 E_long = -31737.3747 Press = -71.8923 -Volume = 10875.1683 -SHAKE stats (type/ave/delta) on step 85000 - 2 0.956989 7.45287e-06 - 2 104.52 0.000507058 ----------------- Step 85000 ----- CPU = 806.5742 (sec) ---------------- -TotEng = -3264.7654 KinEng = 649.8485 Temp = 301.1198 -PotEng = -3914.6139 E_bond = 0.8795 E_angle = 2.7008 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6112 -E_coul = 27102.6178 E_long = -31737.4231 Press = -136.8185 -Volume = 10933.7508 -SHAKE stats (type/ave/delta) on step 90000 - 2 0.957052 5.98695e-06 - 2 104.52 0.000367235 ----------------- Step 90000 ----- CPU = 854.8540 (sec) ---------------- -TotEng = -3270.7300 KinEng = 644.8527 Temp = 298.8049 -PotEng = -3915.5827 E_bond = 0.0863 E_angle = 2.5878 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7960 -E_coul = 27044.4646 E_long = -31735.5175 Press = 612.1084 -Volume = 11191.2010 -SHAKE stats (type/ave/delta) on step 95000 - 2 0.956995 5.63229e-06 - 2 104.52 0.00054231 ----------------- Step 95000 ----- CPU = 903.3659 (sec) ---------------- -TotEng = -3281.0225 KinEng = 630.3383 Temp = 292.0793 -PotEng = -3911.3609 E_bond = 0.2972 E_angle = 0.6262 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1500 -E_coul = 27068.5928 E_long = -31738.0270 Press = 190.1640 -Volume = 11036.8858 -SHAKE stats (type/ave/delta) on step 100000 - 2 0.956979 7.37557e-06 - 2 104.52 0.000610369 ----------------- Step 100000 ----- CPU = 952.1738 (sec) ---------------- -TotEng = -3321.8796 KinEng = 626.4823 Temp = 290.2926 -PotEng = -3948.3620 E_bond = 0.0739 E_angle = 0.5421 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2777 -E_coul = 27025.9343 E_long = -31734.1899 Press = 332.8049 -Volume = 10882.5339 -SHAKE stats (type/ave/delta) on step 105000 - 2 0.956949 1.14982e-05 - 2 104.52 0.00145312 ----------------- Step 105000 ----- CPU = 1000.0601 (sec) ---------------- -TotEng = -3309.1607 KinEng = 618.2082 Temp = 286.4586 -PotEng = -3927.3689 E_bond = 0.1354 E_angle = 1.0053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.1024 -E_coul = 27131.2253 E_long = -31738.8372 Press = -730.0264 -Volume = 10737.1084 -SHAKE stats (type/ave/delta) on step 110000 - 2 0.956957 9.17896e-06 - 2 104.52 0.000800969 ----------------- Step 110000 ----- CPU = 1048.0627 (sec) ---------------- -TotEng = -3271.4493 KinEng = 660.8804 Temp = 306.2316 -PotEng = -3932.3298 E_bond = 0.3002 E_angle = 1.1945 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6492 -E_coul = 27075.4525 E_long = -31739.9261 Press = -158.8395 -Volume = 10955.4191 -SHAKE stats (type/ave/delta) on step 115000 - 2 0.957021 7.42143e-06 - 2 104.52 0.00055615 ----------------- Step 115000 ----- CPU = 1097.1037 (sec) ---------------- -TotEng = -3248.1267 KinEng = 669.8718 Temp = 310.3979 -PotEng = -3917.9985 E_bond = 0.2315 E_angle = 0.4127 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.0717 -E_coul = 27007.7960 E_long = -31737.5105 Press = 1322.8682 -Volume = 11048.4982 -SHAKE stats (type/ave/delta) on step 120000 - 2 0.956999 7.96671e-06 - 2 104.52 0.000579283 ----------------- Step 120000 ----- CPU = 1145.4803 (sec) ---------------- -TotEng = -3310.0145 KinEng = 637.2246 Temp = 295.2702 -PotEng = -3947.2391 E_bond = 0.1451 E_angle = 0.5016 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4019 -E_coul = 27008.4440 E_long = -31738.7316 Press = 646.2746 -Volume = 10934.9299 -SHAKE stats (type/ave/delta) on step 125000 - 2 0.956952 6.01232e-06 - 2 104.52 0.000654633 ----------------- Step 125000 ----- CPU = 1193.3289 (sec) ---------------- -TotEng = -3281.0934 KinEng = 619.3915 Temp = 287.0069 -PotEng = -3900.4849 E_bond = 0.1590 E_angle = 1.1067 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7803 -E_coul = 27079.9763 E_long = -31737.5072 Press = 717.9892 -Volume = 10972.8750 -SHAKE stats (type/ave/delta) on step 130000 - 2 0.957033 5.59519e-06 - 2 104.52 0.000531758 ----------------- Step 130000 ----- CPU = 1239.5934 (sec) ---------------- -TotEng = -3344.7481 KinEng = 653.8682 Temp = 302.9823 -PotEng = -3998.6163 E_bond = 0.1029 E_angle = 0.7229 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3354 -E_coul = 26984.0494 E_long = -31737.8269 Press = -172.3705 -Volume = 10862.9715 -SHAKE stats (type/ave/delta) on step 135000 - 2 0.957036 9.73056e-06 - 2 104.52 0.000871463 ----------------- Step 135000 ----- CPU = 1285.8812 (sec) ---------------- -TotEng = -3302.2800 KinEng = 641.2780 Temp = 297.1485 -PotEng = -3943.5580 E_bond = 0.0789 E_angle = 1.3995 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.5185 -E_coul = 27118.2677 E_long = -31735.8225 Press = -1578.2513 -Volume = 11143.2818 -SHAKE stats (type/ave/delta) on step 140000 - 2 0.956975 4.22525e-06 - 2 104.52 0.000410356 ----------------- Step 140000 ----- CPU = 1331.5812 (sec) ---------------- -TotEng = -3334.9250 KinEng = 645.6175 Temp = 299.1593 -PotEng = -3980.5425 E_bond = 0.1562 E_angle = 1.4451 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.6984 -E_coul = 26944.0599 E_long = -31735.9020 Press = 851.2756 -Volume = 10953.8988 -SHAKE stats (type/ave/delta) on step 145000 - 2 0.957007 4.22112e-06 - 2 104.52 0.000396806 ----------------- Step 145000 ----- CPU = 1377.4610 (sec) ---------------- -TotEng = -3255.6490 KinEng = 660.9967 Temp = 306.2855 -PotEng = -3916.6456 E_bond = 0.1446 E_angle = 2.0249 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.4165 -E_coul = 27115.4315 E_long = -31735.6630 Press = -962.4281 -Volume = 11180.1163 -SHAKE stats (type/ave/delta) on step 150000 - 2 0.956991 6.00102e-06 - 2 104.52 0.00041542 ----------------- Step 150000 ----- CPU = 1423.3662 (sec) ---------------- -TotEng = -3256.5165 KinEng = 675.1656 Temp = 312.8509 -PotEng = -3931.6821 E_bond = 0.1526 E_angle = 1.2645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0012 -E_coul = 27072.4564 E_long = -31738.5568 Press = 360.2344 -Volume = 10894.4303 -SHAKE stats (type/ave/delta) on step 155000 - 2 0.956996 1.48218e-05 - 2 104.52 0.00162271 ----------------- Step 155000 ----- CPU = 1472.2872 (sec) ---------------- -TotEng = -3330.1959 KinEng = 628.5222 Temp = 291.2378 -PotEng = -3958.7180 E_bond = 0.3135 E_angle = 1.3609 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.6052 -E_coul = 27072.4567 E_long = -31736.4543 Press = -1082.9832 -Volume = 10950.8913 -SHAKE stats (type/ave/delta) on step 160000 - 2 0.956989 7.69648e-06 - 2 104.52 0.000486252 ----------------- Step 160000 ----- CPU = 1520.6896 (sec) ---------------- -TotEng = -3279.3656 KinEng = 645.6459 Temp = 299.1724 -PotEng = -3925.0115 E_bond = 0.1590 E_angle = 1.2673 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.3269 -E_coul = 27126.1725 E_long = -31736.9373 Press = -934.8837 -Volume = 11041.3554 -SHAKE stats (type/ave/delta) on step 165000 - 2 0.956971 7.32989e-06 - 2 104.52 0.000623346 ----------------- Step 165000 ----- CPU = 1569.8133 (sec) ---------------- -TotEng = -3324.7703 KinEng = 641.5662 Temp = 297.2820 -PotEng = -3966.3365 E_bond = 0.1759 E_angle = 1.4368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.2663 -E_coul = 26949.2926 E_long = -31735.5081 Press = 1152.8597 -Volume = 11010.1541 -SHAKE stats (type/ave/delta) on step 170000 - 2 0.956987 1.08119e-05 - 2 104.52 0.00101441 ----------------- Step 170000 ----- CPU = 1618.4205 (sec) ---------------- -TotEng = -3303.6805 KinEng = 609.3868 Temp = 282.3711 -PotEng = -3913.0673 E_bond = 0.1110 E_angle = 1.7140 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.5629 -E_coul = 27045.4702 E_long = -31737.9255 Press = 993.1652 -Volume = 10911.0550 -SHAKE stats (type/ave/delta) on step 175000 - 2 0.95701 6.37324e-06 - 2 104.52 0.000424177 ----------------- Step 175000 ----- CPU = 1666.6971 (sec) ---------------- -TotEng = -3295.3168 KinEng = 655.6687 Temp = 303.8167 -PotEng = -3950.9855 E_bond = 0.2930 E_angle = 1.4714 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4532 -E_coul = 27042.4572 E_long = -31735.6603 Press = 157.7193 -Volume = 10842.1940 -SHAKE stats (type/ave/delta) on step 180000 - 2 0.956998 7.31707e-06 - 2 104.52 0.000507804 ----------------- Step 180000 ----- CPU = 1714.7454 (sec) ---------------- -TotEng = -3301.6028 KinEng = 626.9665 Temp = 290.5169 -PotEng = -3928.5693 E_bond = 0.2745 E_angle = 1.3952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0397 -E_coul = 27073.7844 E_long = -31739.0631 Press = -281.8689 -Volume = 11090.4114 -SHAKE stats (type/ave/delta) on step 185000 - 2 0.957004 6.8476e-06 - 2 104.52 0.000545233 ----------------- Step 185000 ----- CPU = 1763.7639 (sec) ---------------- -TotEng = -3269.9581 KinEng = 624.6795 Temp = 289.4572 -PotEng = -3894.6376 E_bond = 0.3021 E_angle = 0.7232 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.4709 -E_coul = 27174.8301 E_long = -31738.9639 Press = -775.6738 -Volume = 10824.9363 -SHAKE stats (type/ave/delta) on step 190000 - 2 0.957008 5.36452e-06 - 2 104.52 0.000403318 ----------------- Step 190000 ----- CPU = 1812.8594 (sec) ---------------- -TotEng = -3268.0362 KinEng = 663.4869 Temp = 307.4394 -PotEng = -3931.5231 E_bond = 0.4297 E_angle = 2.4843 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.6304 -E_coul = 27090.7899 E_long = -31738.8573 Press = -323.8265 -Volume = 10926.3099 -SHAKE stats (type/ave/delta) on step 195000 - 2 0.95702 4.5176e-06 - 2 104.52 0.000374218 ----------------- Step 195000 ----- CPU = 1861.7414 (sec) ---------------- -TotEng = -3316.5254 KinEng = 648.8663 Temp = 300.6646 -PotEng = -3965.3917 E_bond = 0.3019 E_angle = 0.5383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.8806 -E_coul = 26988.4798 E_long = -31734.5923 Press = 508.1798 -Volume = 10877.3384 -SHAKE stats (type/ave/delta) on step 200000 - 2 0.956979 4.63919e-06 - 2 104.52 0.000456019 ----------------- Step 200000 ----- CPU = 1910.3103 (sec) ---------------- -TotEng = -3215.7558 KinEng = 651.2190 Temp = 301.7548 -PotEng = -3866.9748 E_bond = 0.5678 E_angle = 0.6661 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.9384 -E_coul = 27179.3935 E_long = -31736.5406 Press = -58.5989 -Volume = 10907.5369 -SHAKE stats (type/ave/delta) on step 205000 - 2 0.956997 4.74452e-06 - 2 104.52 0.000435271 ----------------- Step 205000 ----- CPU = 1958.9186 (sec) ---------------- -TotEng = -3257.2505 KinEng = 654.3610 Temp = 303.2107 -PotEng = -3911.6115 E_bond = 0.4324 E_angle = 1.6873 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8104 -E_coul = 27073.3703 E_long = -31735.9119 Press = 478.4983 -Volume = 10892.6503 -SHAKE stats (type/ave/delta) on step 210000 - 2 0.957028 9.2755e-06 - 2 104.52 0.000720092 ----------------- Step 210000 ----- CPU = 2007.6586 (sec) ---------------- -TotEng = -3305.9432 KinEng = 642.4308 Temp = 297.6826 -PotEng = -3948.3740 E_bond = 0.3480 E_angle = 2.2906 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.8035 -E_coul = 27055.5524 E_long = -31738.3684 Press = -515.1509 -Volume = 11010.5221 -SHAKE stats (type/ave/delta) on step 215000 - 2 0.957046 5.03518e-06 - 2 104.52 0.000416955 ----------------- Step 215000 ----- CPU = 2055.4203 (sec) ---------------- -TotEng = -3337.3438 KinEng = 615.9450 Temp = 285.4099 -PotEng = -3953.2888 E_bond = 0.1704 E_angle = 1.1270 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3993 -E_coul = 27003.0680 E_long = -31740.0535 Press = 523.0144 -Volume = 11077.4546 -SHAKE stats (type/ave/delta) on step 220000 - 2 0.957005 9.18316e-06 - 2 104.52 0.000703892 ----------------- Step 220000 ----- CPU = 2102.7277 (sec) ---------------- -TotEng = -3254.3749 KinEng = 654.6940 Temp = 303.3650 -PotEng = -3909.0689 E_bond = 0.1050 E_angle = 0.8757 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2038 -E_coul = 27095.2404 E_long = -31735.4938 Press = 157.6413 -Volume = 10943.4521 -SHAKE stats (type/ave/delta) on step 225000 - 2 0.957037 5.0528e-06 - 2 104.52 0.000437055 ----------------- Step 225000 ----- CPU = 2150.1017 (sec) ---------------- -TotEng = -3274.5456 KinEng = 651.9825 Temp = 302.1086 -PotEng = -3926.5281 E_bond = 0.1621 E_angle = 2.0057 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5170 -E_coul = 27096.2166 E_long = -31735.4296 Press = -276.1525 -Volume = 10992.1723 -SHAKE stats (type/ave/delta) on step 230000 - 2 0.956981 6.52626e-06 - 2 104.52 0.000617088 ----------------- Step 230000 ----- CPU = 2197.3254 (sec) ---------------- -TotEng = -3319.4746 KinEng = 637.2571 Temp = 295.2853 -PotEng = -3956.7317 E_bond = 0.1287 E_angle = 1.5557 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8887 -E_coul = 27017.2480 E_long = -31737.5527 Press = 557.0290 -Volume = 10820.0249 -SHAKE stats (type/ave/delta) on step 235000 - 2 0.956989 4.93138e-06 - 2 104.52 0.000424092 ----------------- Step 235000 ----- CPU = 2245.1346 (sec) ---------------- -TotEng = -3330.1533 KinEng = 641.9484 Temp = 297.4591 -PotEng = -3972.1016 E_bond = 0.2895 E_angle = 1.1706 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.4588 -E_coul = 27044.9563 E_long = -31738.9769 Press = -473.2057 -Volume = 10949.6219 -SHAKE stats (type/ave/delta) on step 240000 - 2 0.956926 1.05216e-05 - 2 104.52 0.000603143 ----------------- Step 240000 ----- CPU = 2293.4435 (sec) ---------------- -TotEng = -3279.8020 KinEng = 659.6524 Temp = 305.6626 -PotEng = -3939.4544 E_bond = 0.5262 E_angle = 1.5705 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1027 -E_coul = 27056.9445 E_long = -31737.5982 Press = 139.0912 -Volume = 10791.9755 -SHAKE stats (type/ave/delta) on step 245000 - 2 0.957031 7.35633e-06 - 2 104.52 0.000475889 ----------------- Step 245000 ----- CPU = 2341.8614 (sec) ---------------- -TotEng = -3323.0349 KinEng = 650.2333 Temp = 301.2981 -PotEng = -3973.2682 E_bond = 0.0816 E_angle = 2.0098 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5445 -E_coul = 26994.0226 E_long = -31736.9268 Press = 380.5477 -Volume = 10862.3053 -SHAKE stats (type/ave/delta) on step 250000 - 2 0.95702 1.06199e-05 - 2 104.52 0.00076307 ----------------- Step 250000 ----- CPU = 2390.4025 (sec) ---------------- -TotEng = -3239.8790 KinEng = 672.0422 Temp = 311.4036 -PotEng = -3911.9212 E_bond = 0.4667 E_angle = 1.7991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3129 -E_coul = 27091.8170 E_long = -31735.3169 Press = -227.2628 -Volume = 11198.9187 -SHAKE stats (type/ave/delta) on step 255000 - 2 0.957043 5.36448e-06 - 2 104.52 0.000440738 ----------------- Step 255000 ----- CPU = 2436.5335 (sec) ---------------- -TotEng = -3346.9799 KinEng = 617.0453 Temp = 285.9198 -PotEng = -3964.0253 E_bond = 0.0600 E_angle = 1.5093 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7734 -E_coul = 26996.2741 E_long = -31737.6421 Press = 215.4162 -Volume = 11079.9573 -SHAKE stats (type/ave/delta) on step 260000 - 2 0.957015 8.82266e-06 - 2 104.52 0.000495981 ----------------- Step 260000 ----- CPU = 2482.1895 (sec) ---------------- -TotEng = -3263.1994 KinEng = 641.1428 Temp = 297.0858 -PotEng = -3904.3422 E_bond = 0.3283 E_angle = 1.7844 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7976 -E_coul = 27073.8903 E_long = -31735.1427 Press = 840.3867 -Volume = 10880.2420 -SHAKE stats (type/ave/delta) on step 265000 - 2 0.956968 4.74335e-06 - 2 104.52 0.000545374 ----------------- Step 265000 ----- CPU = 2528.7308 (sec) ---------------- -TotEng = -3322.4925 KinEng = 671.4653 Temp = 311.1363 -PotEng = -3993.9578 E_bond = 0.0586 E_angle = 2.1809 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.2043 -E_coul = 26939.6660 E_long = -31738.0676 Press = 711.1618 -Volume = 10885.0947 -SHAKE stats (type/ave/delta) on step 270000 - 2 0.957003 2.44894e-05 - 2 104.52 0.00188634 ----------------- Step 270000 ----- CPU = 2574.2190 (sec) ---------------- -TotEng = -3287.7174 KinEng = 625.0631 Temp = 289.6350 -PotEng = -3912.7805 E_bond = 1.0394 E_angle = 2.0713 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2081 -E_coul = 27101.0123 E_long = -31738.1116 Press = -425.3938 -Volume = 11072.2340 -SHAKE stats (type/ave/delta) on step 275000 - 2 0.957052 2.3755e-05 - 2 104.52 0.00160034 ----------------- Step 275000 ----- CPU = 2620.2517 (sec) ---------------- -TotEng = -3224.8200 KinEng = 659.5250 Temp = 305.6035 -PotEng = -3884.3450 E_bond = 0.7360 E_angle = 1.9736 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.7089 -E_coul = 27175.5178 E_long = -31735.2813 Press = -679.0213 -Volume = 10776.0378 -SHAKE stats (type/ave/delta) on step 280000 - 2 0.95695 5.08589e-06 - 2 104.52 0.000415969 ----------------- Step 280000 ----- CPU = 2668.3115 (sec) ---------------- -TotEng = -3241.9796 KinEng = 670.3438 Temp = 310.6167 -PotEng = -3912.3234 E_bond = 0.0242 E_angle = 1.3693 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7806 -E_coul = 27065.2858 E_long = -31736.7833 Press = 534.9253 -Volume = 11017.9459 -SHAKE stats (type/ave/delta) on step 285000 - 2 0.956993 8.21309e-06 - 2 104.52 0.000554261 ----------------- Step 285000 ----- CPU = 2717.4506 (sec) ---------------- -TotEng = -3279.3795 KinEng = 618.2746 Temp = 286.4894 -PotEng = -3897.6541 E_bond = 0.2725 E_angle = 1.6627 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.8973 -E_coul = 27131.1861 E_long = -31734.6726 Press = -782.1150 -Volume = 11152.8461 -SHAKE stats (type/ave/delta) on step 290000 - 2 0.957073 4.84517e-06 - 2 104.52 0.000410716 ----------------- Step 290000 ----- CPU = 2765.2123 (sec) ---------------- -TotEng = -3261.2564 KinEng = 652.6837 Temp = 302.4335 -PotEng = -3913.9401 E_bond = 0.6450 E_angle = 1.3389 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.5574 -E_coul = 27061.4251 E_long = -31738.9064 Press = 769.6580 -Volume = 11016.7445 -SHAKE stats (type/ave/delta) on step 295000 - 2 0.95705 1.46144e-05 - 2 104.52 0.000867214 ----------------- Step 295000 ----- CPU = 2814.1168 (sec) ---------------- -TotEng = -3315.2966 KinEng = 638.5570 Temp = 295.8876 -PotEng = -3953.8535 E_bond = 0.0947 E_angle = 1.0339 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4254 -E_coul = 27029.5394 E_long = -31735.9470 Press = 3.5273 -Volume = 11046.1634 -SHAKE stats (type/ave/delta) on step 300000 - 2 0.956986 5.34253e-06 - 2 104.52 0.000519314 ----------------- Step 300000 ----- CPU = 2862.3906 (sec) ---------------- -TotEng = -3297.3479 KinEng = 647.9223 Temp = 300.2272 -PotEng = -3945.2702 E_bond = 0.2073 E_angle = 1.3663 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.6468 -E_coul = 27067.4893 E_long = -31735.9798 Press = -400.3429 -Volume = 11021.9097 -SHAKE stats (type/ave/delta) on step 305000 - 2 0.95697 5.68212e-06 - 2 104.52 0.000705387 ----------------- Step 305000 ----- CPU = 2910.3556 (sec) ---------------- -TotEng = -3337.9919 KinEng = 626.2299 Temp = 290.1756 -PotEng = -3964.2219 E_bond = 0.0603 E_angle = 0.6009 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2801 -E_coul = 27018.5038 E_long = -31739.6669 Press = 465.0449 -Volume = 10712.5280 -SHAKE stats (type/ave/delta) on step 310000 - 2 0.956978 4.927e-06 - 2 104.52 0.000490676 ----------------- Step 310000 ----- CPU = 2958.1915 (sec) ---------------- -TotEng = -3300.1638 KinEng = 637.0428 Temp = 295.1860 -PotEng = -3937.2066 E_bond = 0.2224 E_angle = 0.4649 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3123 -E_coul = 27070.4963 E_long = -31736.7025 Press = -438.4283 -Volume = 11178.1311 -SHAKE stats (type/ave/delta) on step 315000 - 2 0.956975 6.44445e-06 - 2 104.52 0.000435982 ----------------- Step 315000 ----- CPU = 3005.6128 (sec) ---------------- -TotEng = -3296.0732 KinEng = 647.2876 Temp = 299.9331 -PotEng = -3943.3608 E_bond = 0.0955 E_angle = 0.9996 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7871 -E_coul = 27058.3446 E_long = -31739.5875 Press = -9.4694 -Volume = 10784.6470 -SHAKE stats (type/ave/delta) on step 320000 - 2 0.956966 6.75268e-06 - 2 104.52 0.000790104 ----------------- Step 320000 ----- CPU = 3053.6165 (sec) ---------------- -TotEng = -3299.7223 KinEng = 647.2103 Temp = 299.8973 -PotEng = -3946.9326 E_bond = 0.1039 E_angle = 0.7728 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6184 -E_coul = 27080.2903 E_long = -31739.7180 Press = -646.8601 -Volume = 10880.1876 -SHAKE stats (type/ave/delta) on step 325000 - 2 0.957028 1.73251e-05 - 2 104.52 0.00151343 ----------------- Step 325000 ----- CPU = 3101.1583 (sec) ---------------- -TotEng = -3332.6281 KinEng = 617.1541 Temp = 285.9702 -PotEng = -3949.7822 E_bond = 0.1253 E_angle = 0.5746 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6613 -E_coul = 27061.1063 E_long = -31737.2497 Press = -548.1481 -Volume = 11023.1265 -SHAKE stats (type/ave/delta) on step 330000 - 2 0.956978 4.87571e-06 - 2 104.52 0.000452563 ----------------- Step 330000 ----- CPU = 3149.3371 (sec) ---------------- -TotEng = -3295.5778 KinEng = 641.4928 Temp = 297.2480 -PotEng = -3937.0706 E_bond = 0.0800 E_angle = 0.9159 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0867 -E_coul = 27020.1922 E_long = -31736.3453 Press = 736.6243 -Volume = 11053.4988 -SHAKE stats (type/ave/delta) on step 335000 - 2 0.957005 8.99351e-06 - 2 104.52 0.000633111 ----------------- Step 335000 ----- CPU = 3197.9304 (sec) ---------------- -TotEng = -3295.7008 KinEng = 649.1201 Temp = 300.7822 -PotEng = -3944.8209 E_bond = 0.0264 E_angle = 0.4985 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1730 -E_coul = 27024.8422 E_long = -31736.3610 Press = 1132.1319 -Volume = 10634.5882 -SHAKE stats (type/ave/delta) on step 340000 - 2 0.957066 7.36676e-06 - 2 104.52 0.000820825 ----------------- Step 340000 ----- CPU = 3246.7823 (sec) ---------------- -TotEng = -3219.7995 KinEng = 629.8161 Temp = 291.8374 -PotEng = -3849.6157 E_bond = 0.2511 E_angle = 0.7575 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 633.5587 -E_coul = 27251.1910 E_long = -31735.3739 Press = -1284.0219 -Volume = 10943.5708 -SHAKE stats (type/ave/delta) on step 345000 - 2 0.957086 5.70767e-06 - 2 104.52 0.000480085 ----------------- Step 345000 ----- CPU = 3295.3216 (sec) ---------------- -TotEng = -3272.5718 KinEng = 643.5958 Temp = 298.2224 -PotEng = -3916.1676 E_bond = 0.4005 E_angle = 0.4802 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7537 -E_coul = 27068.3347 E_long = -31738.1366 Press = 630.5407 -Volume = 10866.4505 -SHAKE stats (type/ave/delta) on step 350000 - 2 0.957034 8.1037e-06 - 2 104.52 0.000678895 ----------------- Step 350000 ----- CPU = 3343.6134 (sec) ---------------- -TotEng = -3246.4503 KinEng = 666.0288 Temp = 308.6172 -PotEng = -3912.4791 E_bond = 0.6735 E_angle = 2.2950 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7094 -E_coul = 27115.7893 E_long = -31736.9463 Press = -130.0815 -Volume = 10784.4104 -SHAKE stats (type/ave/delta) on step 355000 - 2 0.956992 8.32623e-06 - 2 104.52 0.000461083 ----------------- Step 355000 ----- CPU = 3391.6770 (sec) ---------------- -TotEng = -3260.4531 KinEng = 648.6160 Temp = 300.5486 -PotEng = -3909.0691 E_bond = 1.2653 E_angle = 1.9640 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.9928 -E_coul = 27073.3959 E_long = -31733.6870 Press = 772.6068 -Volume = 10712.4453 -SHAKE stats (type/ave/delta) on step 360000 - 2 0.957014 6.15488e-06 - 2 104.52 0.000565192 ----------------- Step 360000 ----- CPU = 3439.9309 (sec) ---------------- -TotEng = -3313.4922 KinEng = 635.8635 Temp = 294.6396 -PotEng = -3949.3558 E_bond = 0.2244 E_angle = 0.9055 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4359 -E_coul = 27003.4670 E_long = -31735.3884 Press = 779.8066 -Volume = 10811.8121 -SHAKE stats (type/ave/delta) on step 365000 - 2 0.956992 5.51843e-06 - 2 104.52 0.000478838 ----------------- Step 365000 ----- CPU = 3488.5548 (sec) ---------------- -TotEng = -3285.0488 KinEng = 620.2425 Temp = 287.4012 -PotEng = -3905.2913 E_bond = 0.1308 E_angle = 2.0353 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5250 -E_coul = 27135.1094 E_long = -31736.0918 Press = -714.0830 -Volume = 10899.2186 -SHAKE stats (type/ave/delta) on step 370000 - 2 0.957001 9.6802e-06 - 2 104.52 0.000959553 ----------------- Step 370000 ----- CPU = 3536.7582 (sec) ---------------- -TotEng = -3292.7576 KinEng = 629.1651 Temp = 291.5357 -PotEng = -3921.9227 E_bond = 0.3077 E_angle = 0.7828 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.8487 -E_coul = 27110.7535 E_long = -31736.6154 Press = -348.4454 -Volume = 10891.9770 -SHAKE stats (type/ave/delta) on step 375000 - 2 0.957019 5.03595e-06 - 2 104.52 0.000408806 ----------------- Step 375000 ----- CPU = 3584.9102 (sec) ---------------- -TotEng = -3346.2108 KinEng = 644.3284 Temp = 298.5619 -PotEng = -3990.5392 E_bond = 1.4167 E_angle = 1.8446 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9027 -E_coul = 27032.4492 E_long = -31739.1523 Press = -1078.4956 -Volume = 10872.8716 -SHAKE stats (type/ave/delta) on step 380000 - 2 0.957014 6.59509e-06 - 2 104.52 0.000653493 ----------------- Step 380000 ----- CPU = 3630.9576 (sec) ---------------- -TotEng = -3318.2089 KinEng = 659.8605 Temp = 305.7590 -PotEng = -3978.0694 E_bond = 0.9925 E_angle = 2.4501 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2163 -E_coul = 27039.5104 E_long = -31738.2388 Press = -581.8468 -Volume = 10952.4952 -SHAKE stats (type/ave/delta) on step 385000 - 2 0.957046 8.61881e-06 - 2 104.52 0.000865287 ----------------- Step 385000 ----- CPU = 3676.7051 (sec) ---------------- -TotEng = -3288.0682 KinEng = 669.5886 Temp = 310.2667 -PotEng = -3957.6568 E_bond = 0.1384 E_angle = 2.4553 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9085 -E_coul = 27026.2168 E_long = -31738.3757 Press = 428.5714 -Volume = 10783.1475 -SHAKE stats (type/ave/delta) on step 390000 - 2 0.956979 8.28436e-06 - 2 104.52 0.000851922 ----------------- Step 390000 ----- CPU = 3721.5361 (sec) ---------------- -TotEng = -3290.8859 KinEng = 626.2016 Temp = 290.1625 -PotEng = -3917.0875 E_bond = 0.6045 E_angle = 2.9547 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1380 -E_coul = 27058.7904 E_long = -31735.5751 Press = 107.5843 -Volume = 11233.7445 -SHAKE stats (type/ave/delta) on step 395000 - 2 0.956969 5.49049e-06 - 2 104.52 0.000458352 ----------------- Step 395000 ----- CPU = 3766.1464 (sec) ---------------- -TotEng = -3280.4823 KinEng = 661.6336 Temp = 306.5806 -PotEng = -3942.1159 E_bond = 1.1661 E_angle = 0.7305 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.7926 -E_coul = 27104.5220 E_long = -31737.3270 Press = -969.3715 -Volume = 10738.9832 -SHAKE stats (type/ave/delta) on step 400000 - 2 0.956951 5.86779e-06 - 2 104.52 0.000541001 ----------------- Step 400000 ----- CPU = 3811.8164 (sec) ---------------- -TotEng = -3273.3258 KinEng = 631.2917 Temp = 292.5211 -PotEng = -3904.6175 E_bond = 0.1001 E_angle = 4.5799 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.7905 -E_coul = 27150.8030 E_long = -31734.8910 Press = -1089.0884 -Volume = 11052.8720 -SHAKE stats (type/ave/delta) on step 405000 - 2 0.956975 4.63424e-06 - 2 104.52 0.000459991 ----------------- Step 405000 ----- CPU = 3861.0787 (sec) ---------------- -TotEng = -3259.8100 KinEng = 630.1482 Temp = 291.9912 -PotEng = -3889.9582 E_bond = 0.1335 E_angle = 1.8416 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.1188 -E_coul = 27137.9658 E_long = -31735.0178 Press = -260.3248 -Volume = 10941.1107 -SHAKE stats (type/ave/delta) on step 410000 - 2 0.957016 6.98333e-06 - 2 104.52 0.000692676 ----------------- Step 410000 ----- CPU = 3909.3051 (sec) ---------------- -TotEng = -3271.0420 KinEng = 632.0459 Temp = 292.8706 -PotEng = -3903.0879 E_bond = 0.1187 E_angle = 2.1870 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2430 -E_coul = 27105.3953 E_long = -31739.0320 Press = 472.1840 -Volume = 10781.3268 -SHAKE stats (type/ave/delta) on step 415000 - 2 0.956951 4.05832e-06 - 2 104.52 0.000370053 ----------------- Step 415000 ----- CPU = 3957.1819 (sec) ---------------- -TotEng = -3252.1724 KinEng = 657.9258 Temp = 304.8625 -PotEng = -3910.0983 E_bond = 0.5271 E_angle = 0.7096 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0186 -E_coul = 27112.2423 E_long = -31736.5959 Press = 2.9874 -Volume = 10855.6127 -SHAKE stats (type/ave/delta) on step 420000 - 2 0.956953 8.05814e-06 - 2 104.52 0.000738544 ----------------- Step 420000 ----- CPU = 4005.7787 (sec) ---------------- -TotEng = -3373.4114 KinEng = 633.8190 Temp = 293.6922 -PotEng = -4007.2305 E_bond = 1.6560 E_angle = 1.4362 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.0746 -E_coul = 26946.6800 E_long = -31739.0772 Press = 167.4820 -Volume = 10677.2101 -SHAKE stats (type/ave/delta) on step 425000 - 2 0.956984 9.73831e-06 - 2 104.52 0.000870894 ----------------- Step 425000 ----- CPU = 4054.6753 (sec) ---------------- -TotEng = -3249.3321 KinEng = 679.6507 Temp = 314.9292 -PotEng = -3928.9828 E_bond = 0.2302 E_angle = 2.2612 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.7510 -E_coul = 27107.7834 E_long = -31738.0086 Press = -498.9518 -Volume = 10931.1166 -SHAKE stats (type/ave/delta) on step 430000 - 2 0.957043 8.44971e-06 - 2 104.52 0.000573258 ----------------- Step 430000 ----- CPU = 4103.5681 (sec) ---------------- -TotEng = -3281.3727 KinEng = 656.4370 Temp = 304.1727 -PotEng = -3937.8097 E_bond = 1.4310 E_angle = 1.7355 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.8292 -E_coul = 27049.2344 E_long = -31738.0398 Press = 78.5216 -Volume = 10809.6204 -SHAKE stats (type/ave/delta) on step 435000 - 2 0.957017 4.6223e-06 - 2 104.52 0.000495876 ----------------- Step 435000 ----- CPU = 4152.3587 (sec) ---------------- -TotEng = -3242.8309 KinEng = 675.9029 Temp = 313.1926 -PotEng = -3918.7338 E_bond = 0.1696 E_angle = 2.3928 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.4822 -E_coul = 27118.7188 E_long = -31737.4971 Press = -768.2445 -Volume = 10998.1783 -SHAKE stats (type/ave/delta) on step 440000 - 2 0.957011 6.29869e-06 - 2 104.52 0.000457296 ----------------- Step 440000 ----- CPU = 4202.0330 (sec) ---------------- -TotEng = -3246.3175 KinEng = 652.7857 Temp = 302.4808 -PotEng = -3899.1032 E_bond = 0.4741 E_angle = 1.2318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6523 -E_coul = 27114.0300 E_long = -31733.4915 Press = 54.4052 -Volume = 10767.6215 -SHAKE stats (type/ave/delta) on step 445000 - 2 0.957047 7.49404e-06 - 2 104.52 0.000623454 ----------------- Step 445000 ----- CPU = 4250.8522 (sec) ---------------- -TotEng = -3262.0602 KinEng = 660.4567 Temp = 306.0353 -PotEng = -3922.5169 E_bond = 0.3623 E_angle = 2.4148 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6630 -E_coul = 27061.2358 E_long = -31738.1928 Press = 478.0984 -Volume = 10882.2957 -SHAKE stats (type/ave/delta) on step 450000 - 2 0.956994 1.2224e-05 - 2 104.52 0.00105909 ----------------- Step 450000 ----- CPU = 4299.3836 (sec) ---------------- -TotEng = -3299.0142 KinEng = 613.2751 Temp = 284.1728 -PotEng = -3912.2892 E_bond = 0.3207 E_angle = 2.1195 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8265 -E_coul = 27063.7890 E_long = -31734.3449 Press = 61.4815 -Volume = 11258.0807 -SHAKE stats (type/ave/delta) on step 455000 - 2 0.956987 6.02372e-06 - 2 104.52 0.0005195 ----------------- Step 455000 ----- CPU = 4347.3482 (sec) ---------------- -TotEng = -3307.7741 KinEng = 648.7607 Temp = 300.6157 -PotEng = -3956.5348 E_bond = 0.9182 E_angle = 2.1642 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1109 -E_coul = 27042.5420 E_long = -31737.2702 Press = -483.1812 -Volume = 11020.0782 -SHAKE stats (type/ave/delta) on step 460000 - 2 0.956987 8.9005e-06 - 2 104.52 0.000669093 ----------------- Step 460000 ----- CPU = 4394.0139 (sec) ---------------- -TotEng = -3343.5339 KinEng = 651.1486 Temp = 301.7222 -PotEng = -3994.6825 E_bond = 0.3370 E_angle = 2.5204 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8258 -E_coul = 26988.3442 E_long = -31736.7100 Press = -390.0611 -Volume = 11142.5047 -SHAKE stats (type/ave/delta) on step 465000 - 2 0.95698 9.78183e-06 - 2 104.52 0.000726445 ----------------- Step 465000 ----- CPU = 4440.2475 (sec) ---------------- -TotEng = -3336.9544 KinEng = 661.8629 Temp = 306.6869 -PotEng = -3998.8173 E_bond = 0.2092 E_angle = 2.4254 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4747 -E_coul = 26990.0166 E_long = -31734.9433 Press = -615.1866 -Volume = 11060.8749 -SHAKE stats (type/ave/delta) on step 470000 - 2 0.956982 5.50053e-06 - 2 104.52 0.000458926 ----------------- Step 470000 ----- CPU = 4487.1702 (sec) ---------------- -TotEng = -3241.6498 KinEng = 637.9878 Temp = 295.6239 -PotEng = -3879.6377 E_bond = 0.3390 E_angle = 0.6506 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2331 -E_coul = 27165.7496 E_long = -31736.6100 Press = -457.2133 -Volume = 11156.7255 -SHAKE stats (type/ave/delta) on step 475000 - 2 0.956975 6.09678e-06 - 2 104.52 0.00060886 ----------------- Step 475000 ----- CPU = 4535.0100 (sec) ---------------- -TotEng = -3322.1178 KinEng = 631.2789 Temp = 292.5152 -PotEng = -3953.3967 E_bond = 0.1151 E_angle = 1.0275 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8916 -E_coul = 27040.4028 E_long = -31735.8337 Press = -346.8495 -Volume = 10985.7074 -SHAKE stats (type/ave/delta) on step 480000 - 2 0.95702 1.11489e-05 - 2 104.52 0.000501159 ----------------- Step 480000 ----- CPU = 4583.4648 (sec) ---------------- -TotEng = -3274.1908 KinEng = 660.4297 Temp = 306.0228 -PotEng = -3934.6205 E_bond = 1.5379 E_angle = 1.5134 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.5003 -E_coul = 27012.4953 E_long = -31735.6675 Press = 1335.5467 -Volume = 10834.8938 -SHAKE stats (type/ave/delta) on step 485000 - 2 0.95699 7.69195e-06 - 2 104.52 0.000668182 ----------------- Step 485000 ----- CPU = 4631.8364 (sec) ---------------- -TotEng = -3262.7448 KinEng = 660.0522 Temp = 305.8479 -PotEng = -3922.7971 E_bond = 0.1804 E_angle = 0.7676 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0946 -E_coul = 27082.6033 E_long = -31737.4429 Press = -199.4004 -Volume = 11290.7315 -SHAKE stats (type/ave/delta) on step 490000 - 2 0.957051 8.84509e-06 - 2 104.52 0.000808004 ----------------- Step 490000 ----- CPU = 4679.4081 (sec) ---------------- -TotEng = -3344.6546 KinEng = 624.8327 Temp = 289.5282 -PotEng = -3969.4873 E_bond = 0.8212 E_angle = 1.1622 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3658 -E_coul = 27020.4104 E_long = -31738.2470 Press = 409.6071 -Volume = 10791.8278 -SHAKE stats (type/ave/delta) on step 495000 - 2 0.957044 4.56807e-06 - 2 104.52 0.000419893 ----------------- Step 495000 ----- CPU = 4728.3216 (sec) ---------------- -TotEng = -3271.7087 KinEng = 643.8236 Temp = 298.3280 -PotEng = -3915.5323 E_bond = 0.3438 E_angle = 1.9874 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3628 -E_coul = 27096.4128 E_long = -31737.6391 Press = -353.4733 -Volume = 11009.7599 -SHAKE stats (type/ave/delta) on step 500000 - 2 0.956991 8.63469e-06 - 2 104.52 0.000828753 ----------------- Step 500000 ----- CPU = 4777.4330 (sec) ---------------- -TotEng = -3260.3599 KinEng = 674.6947 Temp = 312.6327 -PotEng = -3935.0546 E_bond = 0.6658 E_angle = 0.5298 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5172 -E_coul = 27087.8301 E_long = -31737.5975 Press = -713.5000 -Volume = 11124.8555 -SHAKE stats (type/ave/delta) on step 505000 - 2 0.957006 5.84627e-06 - 2 104.52 0.000458717 ----------------- Step 505000 ----- CPU = 4825.7688 (sec) ---------------- -TotEng = -3304.2558 KinEng = 653.1391 Temp = 302.6445 -PotEng = -3957.3949 E_bond = 0.5788 E_angle = 1.3818 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.2410 -E_coul = 27005.6537 E_long = -31735.2501 Press = 653.4642 -Volume = 10782.4164 -SHAKE stats (type/ave/delta) on step 510000 - 2 0.957048 4.48921e-06 - 2 104.52 0.000509265 ----------------- Step 510000 ----- CPU = 4872.5574 (sec) ---------------- -TotEng = -3293.6183 KinEng = 659.3135 Temp = 305.5055 -PotEng = -3952.9317 E_bond = 1.6527 E_angle = 1.5647 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.1979 -E_coul = 27019.9663 E_long = -31738.3134 Press = 56.9969 -Volume = 11012.8592 -SHAKE stats (type/ave/delta) on step 515000 - 2 0.956967 6.71726e-06 - 2 104.52 0.000541522 ----------------- Step 515000 ----- CPU = 4917.5137 (sec) ---------------- -TotEng = -3242.9252 KinEng = 689.9725 Temp = 319.7120 -PotEng = -3932.8977 E_bond = 0.2898 E_angle = 2.8102 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0751 -E_coul = 27031.9326 E_long = -31737.0055 Press = 729.9840 -Volume = 10869.6685 -SHAKE stats (type/ave/delta) on step 520000 - 2 0.957013 6.56296e-06 - 2 104.52 0.000501103 ----------------- Step 520000 ----- CPU = 4962.4741 (sec) ---------------- -TotEng = -3293.6638 KinEng = 650.2473 Temp = 301.3046 -PotEng = -3943.9112 E_bond = 0.2120 E_angle = 1.4162 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.7695 -E_coul = 27032.4466 E_long = -31736.7555 Press = 662.8957 -Volume = 10829.7459 -SHAKE stats (type/ave/delta) on step 525000 - 2 0.957036 6.42912e-06 - 2 104.52 0.000452223 ----------------- Step 525000 ----- CPU = 5007.5880 (sec) ---------------- -TotEng = -3330.9128 KinEng = 615.7198 Temp = 285.3056 -PotEng = -3946.6327 E_bond = 0.0431 E_angle = 2.2611 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.2606 -E_coul = 27096.9383 E_long = -31737.1358 Press = -923.1458 -Volume = 11046.6674 -SHAKE stats (type/ave/delta) on step 530000 - 2 0.957061 7.95756e-06 - 2 104.52 0.000532457 ----------------- Step 530000 ----- CPU = 5055.0605 (sec) ---------------- -TotEng = -3264.3850 KinEng = 621.3875 Temp = 287.9318 -PotEng = -3885.7725 E_bond = 0.2857 E_angle = 3.1816 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8664 -E_coul = 27128.0458 E_long = -31735.1521 Press = -288.5803 -Volume = 11139.3826 -SHAKE stats (type/ave/delta) on step 535000 - 2 0.957022 7.61916e-06 - 2 104.52 0.000808932 ----------------- Step 535000 ----- CPU = 5101.8269 (sec) ---------------- -TotEng = -3315.0353 KinEng = 641.9741 Temp = 297.4710 -PotEng = -3957.0093 E_bond = 0.4205 E_angle = 1.7196 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4042 -E_coul = 27071.8316 E_long = -31737.3853 Press = -752.4177 -Volume = 10981.3564 -SHAKE stats (type/ave/delta) on step 540000 - 2 0.956966 1.35687e-05 - 2 104.52 0.00122103 ----------------- Step 540000 ----- CPU = 5149.7076 (sec) ---------------- -TotEng = -3282.7617 KinEng = 648.4848 Temp = 300.4878 -PotEng = -3931.2465 E_bond = 0.7607 E_angle = 0.8254 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0558 -E_coul = 27025.3485 E_long = -31736.2369 Press = 756.0638 -Volume = 11167.3623 -SHAKE stats (type/ave/delta) on step 545000 - 2 0.956989 1.07362e-05 - 2 104.52 0.000809491 ----------------- Step 545000 ----- CPU = 5197.7028 (sec) ---------------- -TotEng = -3271.6181 KinEng = 677.1060 Temp = 313.7500 -PotEng = -3948.7241 E_bond = 0.2094 E_angle = 1.2737 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.6301 -E_coul = 27054.6852 E_long = -31737.5224 Press = 76.3684 -Volume = 10972.5287 -SHAKE stats (type/ave/delta) on step 550000 - 2 0.957064 7.45279e-06 - 2 104.52 0.000537593 ----------------- Step 550000 ----- CPU = 5245.9285 (sec) ---------------- -TotEng = -3303.0612 KinEng = 659.6100 Temp = 305.6429 -PotEng = -3962.6712 E_bond = 0.1593 E_angle = 1.1800 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.0004 -E_coul = 27020.7271 E_long = -31736.7381 Press = 58.1078 -Volume = 10884.6243 -SHAKE stats (type/ave/delta) on step 555000 - 2 0.95702 1.31433e-05 - 2 104.52 0.000835434 ----------------- Step 555000 ----- CPU = 5293.9056 (sec) ---------------- -TotEng = -3291.0264 KinEng = 654.2868 Temp = 303.1763 -PotEng = -3945.3133 E_bond = 0.4425 E_angle = 0.6121 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.4245 -E_coul = 27031.6705 E_long = -31736.4628 Press = -5.5604 -Volume = 10999.6353 -SHAKE stats (type/ave/delta) on step 560000 - 2 0.956993 6.54949e-06 - 2 104.52 0.000745404 ----------------- Step 560000 ----- CPU = 5342.4827 (sec) ---------------- -TotEng = -3265.6512 KinEng = 642.2693 Temp = 297.6078 -PotEng = -3907.9205 E_bond = 0.4311 E_angle = 1.0226 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.5693 -E_coul = 27151.8338 E_long = -31736.7774 Press = -621.0268 -Volume = 10904.5766 -SHAKE stats (type/ave/delta) on step 565000 - 2 0.956983 1.5896e-05 - 2 104.52 0.000975904 ----------------- Step 565000 ----- CPU = 5391.5371 (sec) ---------------- -TotEng = -3261.9352 KinEng = 652.9975 Temp = 302.5789 -PotEng = -3914.9328 E_bond = 0.5013 E_angle = 1.0113 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.0568 -E_coul = 27113.9436 E_long = -31736.4457 Press = -595.7914 -Volume = 10934.2760 -SHAKE stats (type/ave/delta) on step 570000 - 2 0.957002 5.52398e-06 - 2 104.52 0.000394741 ----------------- Step 570000 ----- CPU = 5440.7108 (sec) ---------------- -TotEng = -3293.0019 KinEng = 630.9970 Temp = 292.3846 -PotEng = -3923.9989 E_bond = 0.2881 E_angle = 1.6189 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.6072 -E_coul = 27098.7855 E_long = -31735.2985 Press = -703.0074 -Volume = 11057.7729 -SHAKE stats (type/ave/delta) on step 575000 - 2 0.956994 5.23565e-06 - 2 104.52 0.000403578 ----------------- Step 575000 ----- CPU = 5488.2429 (sec) ---------------- -TotEng = -3238.4544 KinEng = 645.8540 Temp = 299.2688 -PotEng = -3884.3084 E_bond = 3.0361 E_angle = 1.5387 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3341 -E_coul = 27121.2787 E_long = -31737.4961 Press = -486.1457 -Volume = 11173.3613 -SHAKE stats (type/ave/delta) on step 580000 - 2 0.957011 5.03439e-06 - 2 104.52 0.000404145 ----------------- Step 580000 ----- CPU = 5536.2059 (sec) ---------------- -TotEng = -3305.8920 KinEng = 632.6991 Temp = 293.1733 -PotEng = -3938.5911 E_bond = 0.9338 E_angle = 1.8281 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.0542 -E_coul = 27119.0939 E_long = -31739.5011 Press = -1031.8731 -Volume = 10904.9162 -SHAKE stats (type/ave/delta) on step 585000 - 2 0.957022 5.13613e-06 - 2 104.52 0.000597267 ----------------- Step 585000 ----- CPU = 5583.6933 (sec) ---------------- -TotEng = -3349.4541 KinEng = 640.9815 Temp = 297.0111 -PotEng = -3990.4356 E_bond = 0.1689 E_angle = 1.6397 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.5718 -E_coul = 26963.7885 E_long = -31736.6046 Press = 279.5246 -Volume = 10997.4550 -SHAKE stats (type/ave/delta) on step 590000 - 2 0.956999 5.12121e-06 - 2 104.52 0.000428482 ----------------- Step 590000 ----- CPU = 5631.3436 (sec) ---------------- -TotEng = -3304.1872 KinEng = 640.6962 Temp = 296.8789 -PotEng = -3944.8835 E_bond = 0.6694 E_angle = 1.5188 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.7789 -E_coul = 27023.9775 E_long = -31735.8280 Press = 729.6177 -Volume = 10869.8402 -SHAKE stats (type/ave/delta) on step 595000 - 2 0.95697 4.76793e-06 - 2 104.52 0.00042217 ----------------- Step 595000 ----- CPU = 5679.3054 (sec) ---------------- -TotEng = -3318.2179 KinEng = 659.9521 Temp = 305.8015 -PotEng = -3978.1700 E_bond = 2.3420 E_angle = 4.3113 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2758 -E_coul = 27020.0916 E_long = -31738.1906 Press = -733.9966 -Volume = 10919.4034 -SHAKE stats (type/ave/delta) on step 600000 - 2 0.956974 4.81476e-06 - 2 104.52 0.000388134 ----------------- Step 600000 ----- CPU = 5728.2315 (sec) ---------------- -TotEng = -3268.7744 KinEng = 623.1896 Temp = 288.7668 -PotEng = -3891.9639 E_bond = 0.3876 E_angle = 0.4578 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.1592 -E_coul = 27173.9682 E_long = -31738.9367 Press = -1013.3035 -Volume = 10991.0692 -SHAKE stats (type/ave/delta) on step 605000 - 2 0.957001 5.03021e-06 - 2 104.52 0.000602476 ----------------- Step 605000 ----- CPU = 5775.6971 (sec) ---------------- -TotEng = -3298.6954 KinEng = 647.7874 Temp = 300.1647 -PotEng = -3946.4828 E_bond = 0.0425 E_angle = 1.6622 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3288 -E_coul = 27058.3914 E_long = -31737.9076 Press = -312.8014 -Volume = 10953.9862 -SHAKE stats (type/ave/delta) on step 610000 - 2 0.957087 5.35441e-06 - 2 104.52 0.000446057 ----------------- Step 610000 ----- CPU = 5824.3250 (sec) ---------------- -TotEng = -3262.8429 KinEng = 635.5076 Temp = 294.4746 -PotEng = -3898.3506 E_bond = 0.7113 E_angle = 1.8787 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.7674 -E_coul = 27122.8533 E_long = -31733.5613 Press = -608.9595 -Volume = 11147.1644 -SHAKE stats (type/ave/delta) on step 615000 - 2 0.957015 8.5301e-06 - 2 104.52 0.000944159 ----------------- Step 615000 ----- CPU = 5872.3401 (sec) ---------------- -TotEng = -3313.0552 KinEng = 655.9955 Temp = 303.9681 -PotEng = -3969.0507 E_bond = 0.7572 E_angle = 1.5288 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8674 -E_coul = 27013.3718 E_long = -31738.5760 Press = 316.3048 -Volume = 10829.0191 -SHAKE stats (type/ave/delta) on step 620000 - 2 0.957011 5.68359e-06 - 2 104.52 0.000387917 ----------------- Step 620000 ----- CPU = 5921.4169 (sec) ---------------- -TotEng = -3317.7979 KinEng = 623.2702 Temp = 288.8042 -PotEng = -3941.0681 E_bond = 0.0655 E_angle = 0.7292 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.2170 -E_coul = 27116.9268 E_long = -31737.0066 Press = -1136.6353 -Volume = 10941.0239 -SHAKE stats (type/ave/delta) on step 625000 - 2 0.957084 1.01098e-05 - 2 104.52 0.000837614 ----------------- Step 625000 ----- CPU = 5969.3659 (sec) ---------------- -TotEng = -3242.1027 KinEng = 677.4362 Temp = 313.9030 -PotEng = -3919.5388 E_bond = 0.3099 E_angle = 2.1646 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3097 -E_coul = 27061.7245 E_long = -31734.0474 Press = 453.3772 -Volume = 10921.7687 -SHAKE stats (type/ave/delta) on step 630000 - 2 0.95697 7.08786e-06 - 2 104.52 0.000550137 ----------------- Step 630000 ----- CPU = 6015.8111 (sec) ---------------- -TotEng = -3301.7001 KinEng = 614.4080 Temp = 284.6977 -PotEng = -3916.1081 E_bond = 0.3336 E_angle = 1.7334 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2708 -E_coul = 27079.7654 E_long = -31738.2113 Press = -143.5267 -Volume = 11119.5943 -SHAKE stats (type/ave/delta) on step 635000 - 2 0.95704 4.81999e-06 - 2 104.52 0.00037957 ----------------- Step 635000 ----- CPU = 6061.3106 (sec) ---------------- -TotEng = -3283.1947 KinEng = 663.2851 Temp = 307.3458 -PotEng = -3946.4797 E_bond = 0.0111 E_angle = 3.5488 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6411 -E_coul = 27052.0780 E_long = -31735.7587 Press = -362.7774 -Volume = 11123.9713 -SHAKE stats (type/ave/delta) on step 640000 - 2 0.95697 4.69383e-06 - 2 104.52 0.000447864 ----------------- Step 640000 ----- CPU = 6106.8287 (sec) ---------------- -TotEng = -3229.7935 KinEng = 661.3159 Temp = 306.4334 -PotEng = -3891.1094 E_bond = 0.3129 E_angle = 4.0022 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6875 -E_coul = 27065.3360 E_long = -31734.4480 Press = 809.7617 -Volume = 10990.2942 -SHAKE stats (type/ave/delta) on step 645000 - 2 0.956976 6.49576e-06 - 2 104.52 0.000630388 ----------------- Step 645000 ----- CPU = 6152.8990 (sec) ---------------- -TotEng = -3313.9684 KinEng = 641.7348 Temp = 297.3601 -PotEng = -3955.7032 E_bond = 0.4298 E_angle = 2.8922 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6185 -E_coul = 27007.6948 E_long = -31736.3386 Press = 432.8490 -Volume = 10841.1593 -SHAKE stats (type/ave/delta) on step 650000 - 2 0.957029 4.8344e-06 - 2 104.52 0.000430669 ----------------- Step 650000 ----- CPU = 6199.9058 (sec) ---------------- -TotEng = -3208.0381 KinEng = 656.3444 Temp = 304.1298 -PotEng = -3864.3825 E_bond = 0.1699 E_angle = 3.0744 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7112 -E_coul = 27159.3435 E_long = -31738.6814 Press = -121.3845 -Volume = 11204.4302 -SHAKE stats (type/ave/delta) on step 655000 - 2 0.957023 7.01449e-06 - 2 104.52 0.000692141 ----------------- Step 655000 ----- CPU = 6247.1800 (sec) ---------------- -TotEng = -3286.9484 KinEng = 660.0441 Temp = 305.8441 -PotEng = -3946.9925 E_bond = 0.4925 E_angle = 1.4769 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0937 -E_coul = 27055.1500 E_long = -31737.2056 Press = -211.8370 -Volume = 11049.7726 -SHAKE stats (type/ave/delta) on step 660000 - 2 0.957018 7.42666e-06 - 2 104.52 0.0006365 ----------------- Step 660000 ----- CPU = 6294.4313 (sec) ---------------- -TotEng = -3272.8930 KinEng = 646.9505 Temp = 299.7769 -PotEng = -3919.8435 E_bond = 0.2306 E_angle = 1.7247 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2327 -E_coul = 27057.3037 E_long = -31734.3352 Press = 32.9459 -Volume = 11184.5705 -SHAKE stats (type/ave/delta) on step 665000 - 2 0.957074 6.76684e-06 - 2 104.52 0.000684115 ----------------- Step 665000 ----- CPU = 6342.0667 (sec) ---------------- -TotEng = -3284.9055 KinEng = 683.0558 Temp = 316.5070 -PotEng = -3967.9613 E_bond = 0.5619 E_angle = 0.7440 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0797 -E_coul = 27008.9252 E_long = -31734.2722 Press = 68.1396 -Volume = 10930.8499 -SHAKE stats (type/ave/delta) on step 670000 - 2 0.957016 1.64372e-05 - 2 104.52 0.00123774 ----------------- Step 670000 ----- CPU = 6390.4507 (sec) ---------------- -TotEng = -3264.3151 KinEng = 669.0073 Temp = 309.9974 -PotEng = -3933.3225 E_bond = 2.1593 E_angle = 1.5556 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9152 -E_coul = 27048.2578 E_long = -31736.2103 Press = -28.3427 -Volume = 11105.5920 -SHAKE stats (type/ave/delta) on step 675000 - 2 0.957017 6.58807e-06 - 2 104.52 0.000599524 ----------------- Step 675000 ----- CPU = 6439.0621 (sec) ---------------- -TotEng = -3346.3335 KinEng = 643.0427 Temp = 297.9662 -PotEng = -3989.3762 E_bond = 0.4879 E_angle = 2.5155 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1286 -E_coul = 26988.0596 E_long = -31740.5679 Press = 122.9091 -Volume = 10976.3610 -SHAKE stats (type/ave/delta) on step 680000 - 2 0.95701 7.03337e-06 - 2 104.52 0.000466886 ----------------- Step 680000 ----- CPU = 6488.0748 (sec) ---------------- -TotEng = -3276.5446 KinEng = 658.1143 Temp = 304.9499 -PotEng = -3934.6589 E_bond = 1.2394 E_angle = 1.6440 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.1260 -E_coul = 27119.2487 E_long = -31739.9170 Press = -1740.5122 -Volume = 11271.9340 -SHAKE stats (type/ave/delta) on step 685000 - 2 0.957025 1.17754e-05 - 2 104.52 0.00111883 ----------------- Step 685000 ----- CPU = 6536.1981 (sec) ---------------- -TotEng = -3276.4089 KinEng = 653.1273 Temp = 302.6391 -PotEng = -3929.5362 E_bond = 0.2500 E_angle = 2.2196 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.5816 -E_coul = 26997.6477 E_long = -31733.2351 Press = 1268.3477 -Volume = 10896.9503 -SHAKE stats (type/ave/delta) on step 690000 - 2 0.956987 1.0538e-05 - 2 104.52 0.000759119 ----------------- Step 690000 ----- CPU = 6584.7817 (sec) ---------------- -TotEng = -3283.7584 KinEng = 651.5480 Temp = 301.9073 -PotEng = -3935.3064 E_bond = 1.0996 E_angle = 3.0684 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5772 -E_coul = 27076.7360 E_long = -31737.7876 Press = -452.5598 -Volume = 10912.7155 -SHAKE stats (type/ave/delta) on step 695000 - 2 0.957013 4.97016e-06 - 2 104.52 0.000409833 ----------------- Step 695000 ----- CPU = 6633.2044 (sec) ---------------- -TotEng = -3354.2193 KinEng = 621.4752 Temp = 287.9725 -PotEng = -3975.6946 E_bond = 0.4964 E_angle = 1.4535 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.8801 -E_coul = 26989.7208 E_long = -31737.2454 Press = 319.2131 -Volume = 10925.2025 -SHAKE stats (type/ave/delta) on step 700000 - 2 0.957004 6.54071e-06 - 2 104.52 0.000696233 ----------------- Step 700000 ----- CPU = 6681.8917 (sec) ---------------- -TotEng = -3278.7998 KinEng = 667.0668 Temp = 309.0982 -PotEng = -3945.8666 E_bond = 0.4429 E_angle = 1.5173 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2897 -E_coul = 27029.9037 E_long = -31737.0203 Press = 164.9725 -Volume = 11033.5266 -SHAKE stats (type/ave/delta) on step 705000 - 2 0.956981 7.78993e-06 - 2 104.52 0.000582881 ----------------- Step 705000 ----- CPU = 6731.3599 (sec) ---------------- -TotEng = -3234.0752 KinEng = 668.3040 Temp = 309.6715 -PotEng = -3902.3792 E_bond = 0.1158 E_angle = 2.8403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 654.6531 -E_coul = 27179.7770 E_long = -31739.7655 Press = -1190.2588 -Volume = 10922.1230 -SHAKE stats (type/ave/delta) on step 710000 - 2 0.957051 5.67787e-06 - 2 104.52 0.000380921 ----------------- Step 710000 ----- CPU = 6779.7755 (sec) ---------------- -TotEng = -3284.8609 KinEng = 637.2246 Temp = 295.2702 -PotEng = -3922.0854 E_bond = 0.2248 E_angle = 1.5491 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2154 -E_coul = 27069.0520 E_long = -31732.1268 Press = -49.2904 -Volume = 10954.1536 -SHAKE stats (type/ave/delta) on step 715000 - 2 0.956991 8.7121e-06 - 2 104.52 0.000679366 ----------------- Step 715000 ----- CPU = 6828.1320 (sec) ---------------- -TotEng = -3278.7391 KinEng = 619.8527 Temp = 287.2206 -PotEng = -3898.5918 E_bond = 0.3434 E_angle = 2.7711 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2937 -E_coul = 27068.0208 E_long = -31734.0207 Press = 554.1986 -Volume = 11068.1725 -SHAKE stats (type/ave/delta) on step 720000 - 2 0.956995 6.22077e-06 - 2 104.52 0.000747947 ----------------- Step 720000 ----- CPU = 6876.5784 (sec) ---------------- -TotEng = -3318.2098 KinEng = 659.0284 Temp = 305.3735 -PotEng = -3977.2383 E_bond = 0.3714 E_angle = 0.4646 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0190 -E_coul = 27000.8016 E_long = -31736.8949 Press = 616.1958 -Volume = 10698.1853 -SHAKE stats (type/ave/delta) on step 725000 - 2 0.957058 4.38174e-06 - 2 104.52 0.000386026 ----------------- Step 725000 ----- CPU = 6924.8811 (sec) ---------------- -TotEng = -3302.4961 KinEng = 665.1975 Temp = 308.2320 -PotEng = -3967.6936 E_bond = 0.6776 E_angle = 1.3515 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6150 -E_coul = 27012.7622 E_long = -31737.0999 Press = 307.2345 -Volume = 10753.1960 -SHAKE stats (type/ave/delta) on step 730000 - 2 0.956956 1.12332e-05 - 2 104.52 0.000924574 ----------------- Step 730000 ----- CPU = 6973.2839 (sec) ---------------- -TotEng = -3255.7802 KinEng = 638.4122 Temp = 295.8205 -PotEng = -3894.1924 E_bond = 0.2766 E_angle = 2.2920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3517 -E_coul = 27115.7489 E_long = -31731.8615 Press = -432.5106 -Volume = 11184.7166 -SHAKE stats (type/ave/delta) on step 735000 - 2 0.956929 4.63001e-06 - 2 104.52 0.000393615 ----------------- Step 735000 ----- CPU = 7020.7505 (sec) ---------------- -TotEng = -3298.8252 KinEng = 643.4151 Temp = 298.1387 -PotEng = -3942.2403 E_bond = 0.0699 E_angle = 2.0700 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.4597 -E_coul = 27001.9739 E_long = -31737.8138 Press = 1297.7263 -Volume = 10843.1396 -SHAKE stats (type/ave/delta) on step 740000 - 2 0.957061 8.20049e-06 - 2 104.52 0.000806496 ----------------- Step 740000 ----- CPU = 7069.2425 (sec) ---------------- -TotEng = -3282.5632 KinEng = 664.8686 Temp = 308.0796 -PotEng = -3947.4317 E_bond = 0.2096 E_angle = 2.2530 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6050 -E_coul = 27016.5747 E_long = -31738.0740 Press = 607.2162 -Volume = 10850.9363 -SHAKE stats (type/ave/delta) on step 745000 - 2 0.956962 6.1008e-06 - 2 104.52 0.000494443 ----------------- Step 745000 ----- CPU = 7117.9125 (sec) ---------------- -TotEng = -3345.2979 KinEng = 631.8409 Temp = 292.7756 -PotEng = -3977.1388 E_bond = 0.1403 E_angle = 2.0648 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.3539 -E_coul = 26953.6182 E_long = -31737.3159 Press = 776.3186 -Volume = 10848.0790 -SHAKE stats (type/ave/delta) on step 750000 - 2 0.956965 5.29407e-06 - 2 104.52 0.000508209 ----------------- Step 750000 ----- CPU = 7166.6656 (sec) ---------------- -TotEng = -3246.1527 KinEng = 669.3388 Temp = 310.1510 -PotEng = -3915.4916 E_bond = 0.7163 E_angle = 1.3550 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2558 -E_coul = 27049.6663 E_long = -31736.4851 Press = 607.0295 -Volume = 11037.1321 -SHAKE stats (type/ave/delta) on step 755000 - 2 0.957003 6.45238e-06 - 2 104.52 0.000564112 ----------------- Step 755000 ----- CPU = 7213.2348 (sec) ---------------- -TotEng = -3298.5564 KinEng = 661.6989 Temp = 306.6109 -PotEng = -3960.2553 E_bond = 0.1121 E_angle = 0.9835 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8604 -E_coul = 27037.4775 E_long = -31739.6888 Press = -568.6065 -Volume = 11338.3474 -SHAKE stats (type/ave/delta) on step 760000 - 2 0.957021 7.46608e-06 - 2 104.52 0.0005403 ----------------- Step 760000 ----- CPU = 7258.7477 (sec) ---------------- -TotEng = -3389.3193 KinEng = 627.3220 Temp = 290.6817 -PotEng = -4016.6414 E_bond = 0.6521 E_angle = 0.8405 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.3278 -E_coul = 26938.7699 E_long = -31737.2316 Press = -42.2470 -Volume = 10914.4897 -SHAKE stats (type/ave/delta) on step 765000 - 2 0.957009 1.22038e-05 - 2 104.52 0.000807044 ----------------- Step 765000 ----- CPU = 7304.3914 (sec) ---------------- -TotEng = -3299.8923 KinEng = 665.0735 Temp = 308.1746 -PotEng = -3964.9658 E_bond = 0.1512 E_angle = 1.0361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1521 -E_coul = 27039.4969 E_long = -31733.8021 Press = -792.9973 -Volume = 11180.3737 -SHAKE stats (type/ave/delta) on step 770000 - 2 0.957012 1.29767e-05 - 2 104.52 0.00128241 ----------------- Step 770000 ----- CPU = 7349.4965 (sec) ---------------- -TotEng = -3222.0114 KinEng = 679.8626 Temp = 315.0274 -PotEng = -3901.8741 E_bond = 0.2421 E_angle = 2.0487 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3995 -E_coul = 27085.5848 E_long = -31739.1491 Press = 575.8400 -Volume = 10958.6563 -SHAKE stats (type/ave/delta) on step 775000 - 2 0.956992 7.31938e-06 - 2 104.52 0.000680309 ----------------- Step 775000 ----- CPU = 7396.0096 (sec) ---------------- -TotEng = -3231.3661 KinEng = 662.2680 Temp = 306.8746 -PotEng = -3893.6341 E_bond = 0.1925 E_angle = 0.8098 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.2409 -E_coul = 27174.8379 E_long = -31739.7151 Press = -685.7856 -Volume = 10853.4303 -SHAKE stats (type/ave/delta) on step 780000 - 2 0.957035 7.48295e-06 - 2 104.52 0.000522718 ----------------- Step 780000 ----- CPU = 7444.7709 (sec) ---------------- -TotEng = -3270.6427 KinEng = 672.9702 Temp = 311.8336 -PotEng = -3943.6129 E_bond = 0.2002 E_angle = 1.0429 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.1150 -E_coul = 27024.4688 E_long = -31738.4399 Press = 973.3971 -Volume = 10756.6906 -SHAKE stats (type/ave/delta) on step 785000 - 2 0.957022 9.01205e-06 - 2 104.52 0.00113895 ----------------- Step 785000 ----- CPU = 7493.2878 (sec) ---------------- -TotEng = -3293.7534 KinEng = 657.6893 Temp = 304.7529 -PotEng = -3951.4428 E_bond = 0.0899 E_angle = 0.5925 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.0464 -E_coul = 27025.6881 E_long = -31739.8598 Press = 319.2660 -Volume = 10880.3234 -SHAKE stats (type/ave/delta) on step 790000 - 2 0.957017 5.4536e-06 - 2 104.52 0.000549055 ----------------- Step 790000 ----- CPU = 7541.9710 (sec) ---------------- -TotEng = -3316.8440 KinEng = 653.3073 Temp = 302.7225 -PotEng = -3970.1513 E_bond = 0.4233 E_angle = 0.5807 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.8673 -E_coul = 26961.6221 E_long = -31739.6446 Press = 1103.9927 -Volume = 11065.1458 -SHAKE stats (type/ave/delta) on step 795000 - 2 0.95699 6.12731e-06 - 2 104.52 0.000446813 ----------------- Step 795000 ----- CPU = 7589.9240 (sec) ---------------- -TotEng = -3335.8827 KinEng = 630.9388 Temp = 292.3576 -PotEng = -3966.8215 E_bond = 0.2410 E_angle = 0.5411 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.7225 -E_coul = 26978.9319 E_long = -31736.2579 Press = 634.6951 -Volume = 11062.8731 -SHAKE stats (type/ave/delta) on step 800000 - 2 0.956948 5.71733e-06 - 2 104.52 0.000421614 ----------------- Step 800000 ----- CPU = 7638.2135 (sec) ---------------- -TotEng = -3288.0924 KinEng = 655.9612 Temp = 303.9522 -PotEng = -3944.0536 E_bond = 0.2339 E_angle = 0.8380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.6094 -E_coul = 27003.2957 E_long = -31737.0306 Press = 1046.2191 -Volume = 10837.7725 -SHAKE stats (type/ave/delta) on step 805000 - 2 0.957002 8.39664e-06 - 2 104.52 0.000920722 ----------------- Step 805000 ----- CPU = 7686.2047 (sec) ---------------- -TotEng = -3289.4018 KinEng = 683.6638 Temp = 316.7887 -PotEng = -3973.0656 E_bond = 0.1014 E_angle = 1.0547 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5034 -E_coul = 27029.0379 E_long = -31734.7630 Press = -105.6887 -Volume = 10902.5571 -SHAKE stats (type/ave/delta) on step 810000 - 2 0.956953 4.74593e-06 - 2 104.52 0.000434192 ----------------- Step 810000 ----- CPU = 7734.5063 (sec) ---------------- -TotEng = -3298.0238 KinEng = 673.5094 Temp = 312.0835 -PotEng = -3971.5331 E_bond = 0.2881 E_angle = 1.3703 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.3261 -E_coul = 27094.9642 E_long = -31739.4819 Press = -1307.9122 -Volume = 10987.2298 -SHAKE stats (type/ave/delta) on step 815000 - 2 0.95701 5.37456e-06 - 2 104.52 0.000522758 ----------------- Step 815000 ----- CPU = 7781.9220 (sec) ---------------- -TotEng = -3289.2990 KinEng = 620.4361 Temp = 287.4910 -PotEng = -3909.7351 E_bond = 0.5028 E_angle = 1.1936 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1027 -E_coul = 27124.3595 E_long = -31737.8937 Press = -688.9604 -Volume = 11038.2239 -SHAKE stats (type/ave/delta) on step 820000 - 2 0.957022 6.76624e-06 - 2 104.52 0.00057461 ----------------- Step 820000 ----- CPU = 7830.4815 (sec) ---------------- -TotEng = -3287.6336 KinEng = 639.0861 Temp = 296.1328 -PotEng = -3926.7197 E_bond = 1.3591 E_angle = 0.7965 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6624 -E_coul = 27036.1495 E_long = -31737.6872 Press = 269.0462 -Volume = 11052.4172 -SHAKE stats (type/ave/delta) on step 825000 - 2 0.957011 6.90808e-06 - 2 104.52 0.000496759 ----------------- Step 825000 ----- CPU = 7878.0210 (sec) ---------------- -TotEng = -3258.9597 KinEng = 649.6553 Temp = 301.0302 -PotEng = -3908.6150 E_bond = 0.6629 E_angle = 0.6272 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0352 -E_coul = 27089.5015 E_long = -31737.4417 Press = 169.6306 -Volume = 10872.1833 -SHAKE stats (type/ave/delta) on step 830000 - 2 0.957028 4.87126e-06 - 2 104.52 0.000441742 ----------------- Step 830000 ----- CPU = 7926.0394 (sec) ---------------- -TotEng = -3290.8151 KinEng = 621.5900 Temp = 288.0256 -PotEng = -3912.4051 E_bond = 0.3467 E_angle = 0.8072 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3415 -E_coul = 27078.7293 E_long = -31736.6298 Press = 459.6902 -Volume = 10967.5523 -SHAKE stats (type/ave/delta) on step 835000 - 2 0.956977 1.26311e-05 - 2 104.52 0.000883175 ----------------- Step 835000 ----- CPU = 7974.7910 (sec) ---------------- -TotEng = -3332.7526 KinEng = 652.2819 Temp = 302.2473 -PotEng = -3985.0344 E_bond = 0.1658 E_angle = 0.5421 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.0087 -E_coul = 27054.4982 E_long = -31739.2492 Press = -1285.0776 -Volume = 11018.8637 -SHAKE stats (type/ave/delta) on step 840000 - 2 0.956994 5.22784e-06 - 2 104.52 0.000370858 ----------------- Step 840000 ----- CPU = 8023.9085 (sec) ---------------- -TotEng = -3278.6601 KinEng = 647.4805 Temp = 300.0225 -PotEng = -3926.1405 E_bond = 0.2156 E_angle = 0.8002 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.2883 -E_coul = 27079.6451 E_long = -31734.0896 Press = -360.3805 -Volume = 10978.8331 -SHAKE stats (type/ave/delta) on step 845000 - 2 0.956997 6.30681e-06 - 2 104.52 0.000545786 ----------------- Step 845000 ----- CPU = 8072.4606 (sec) ---------------- -TotEng = -3242.3804 KinEng = 708.8975 Temp = 328.4812 -PotEng = -3951.2779 E_bond = 0.2110 E_angle = 0.7096 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3072 -E_coul = 27052.9153 E_long = -31738.4209 Press = -142.7411 -Volume = 11081.6934 -SHAKE stats (type/ave/delta) on step 850000 - 2 0.95697 4.35509e-06 - 2 104.52 0.000538615 ----------------- Step 850000 ----- CPU = 8121.8050 (sec) ---------------- -TotEng = -3250.9384 KinEng = 620.8572 Temp = 287.6861 -PotEng = -3871.7955 E_bond = 0.3059 E_angle = 2.3119 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.9315 -E_coul = 27178.5000 E_long = -31735.8447 Press = -423.6776 -Volume = 10810.5041 -SHAKE stats (type/ave/delta) on step 855000 - 2 0.956988 6.30951e-06 - 2 104.52 0.000661022 ----------------- Step 855000 ----- CPU = 8171.6695 (sec) ---------------- -TotEng = -3281.4086 KinEng = 664.1028 Temp = 307.7248 -PotEng = -3945.5114 E_bond = 0.2750 E_angle = 1.3779 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.5011 -E_coul = 27112.2831 E_long = -31736.9485 Press = -1009.5251 -Volume = 10874.5272 -SHAKE stats (type/ave/delta) on step 860000 - 2 0.957029 2.05088e-05 - 2 104.52 0.00112731 ----------------- Step 860000 ----- CPU = 8220.1465 (sec) ---------------- -TotEng = -3279.7819 KinEng = 659.4686 Temp = 305.5774 -PotEng = -3939.2505 E_bond = 0.1591 E_angle = 1.2732 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6092 -E_coul = 27082.1299 E_long = -31737.4219 Press = -470.2161 -Volume = 10946.2074 -SHAKE stats (type/ave/delta) on step 865000 - 2 0.956998 1.01752e-05 - 2 104.52 0.0008607 ----------------- Step 865000 ----- CPU = 8268.2593 (sec) ---------------- -TotEng = -3279.8083 KinEng = 615.0923 Temp = 285.0148 -PotEng = -3894.9007 E_bond = 0.1769 E_angle = 0.6190 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7236 -E_coul = 27135.8778 E_long = -31738.2980 Press = -75.9088 -Volume = 10975.8212 -SHAKE stats (type/ave/delta) on step 870000 - 2 0.956998 5.32187e-06 - 2 104.52 0.000408217 ----------------- Step 870000 ----- CPU = 8316.7208 (sec) ---------------- -TotEng = -3225.8720 KinEng = 649.6523 Temp = 301.0289 -PotEng = -3875.5244 E_bond = 0.0977 E_angle = 1.6390 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.0172 -E_coul = 27115.7434 E_long = -31732.0217 Press = 322.4748 -Volume = 11117.3362 -SHAKE stats (type/ave/delta) on step 875000 - 2 0.957013 6.18423e-06 - 2 104.52 0.000604736 ----------------- Step 875000 ----- CPU = 8365.8473 (sec) ---------------- -TotEng = -3364.1534 KinEng = 624.7111 Temp = 289.4719 -PotEng = -3988.8646 E_bond = 0.4681 E_angle = 2.7576 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9771 -E_coul = 27046.9913 E_long = -31737.0587 Press = -1141.1950 -Volume = 10897.3756 -SHAKE stats (type/ave/delta) on step 880000 - 2 0.956991 6.46663e-06 - 2 104.52 0.000537245 ----------------- Step 880000 ----- CPU = 8411.4008 (sec) ---------------- -TotEng = -3301.9155 KinEng = 636.6695 Temp = 295.0130 -PotEng = -3938.5850 E_bond = 0.5516 E_angle = 2.4561 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9515 -E_coul = 27022.9606 E_long = -31737.5048 Press = 636.4447 -Volume = 11010.0508 -SHAKE stats (type/ave/delta) on step 885000 - 2 0.957048 5.0664e-06 - 2 104.52 0.000428807 ----------------- Step 885000 ----- CPU = 8456.9894 (sec) ---------------- -TotEng = -3251.8333 KinEng = 678.9430 Temp = 314.6012 -PotEng = -3930.7763 E_bond = 0.7314 E_angle = 1.0092 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9125 -E_coul = 27083.0720 E_long = -31739.5013 Press = -210.9877 -Volume = 11092.4612 -SHAKE stats (type/ave/delta) on step 890000 - 2 0.956967 1.22363e-05 - 2 104.52 0.000838771 ----------------- Step 890000 ----- CPU = 8501.2626 (sec) ---------------- -TotEng = -3290.1131 KinEng = 627.2330 Temp = 290.6404 -PotEng = -3917.3461 E_bond = 0.0559 E_angle = 2.6369 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.0026 -E_coul = 27140.4880 E_long = -31740.5295 Press = -1111.5112 -Volume = 11196.1123 -SHAKE stats (type/ave/delta) on step 895000 - 2 0.956926 4.38118e-06 - 2 104.52 0.000410918 ----------------- Step 895000 ----- CPU = 8545.8825 (sec) ---------------- -TotEng = -3295.6085 KinEng = 642.8138 Temp = 297.8601 -PotEng = -3938.4222 E_bond = 0.0972 E_angle = 2.8671 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.5394 -E_coul = 27116.9160 E_long = -31739.8420 Press = -1185.8053 -Volume = 11066.2420 -SHAKE stats (type/ave/delta) on step 900000 - 2 0.956949 1.02306e-05 - 2 104.52 0.000949209 ----------------- Step 900000 ----- CPU = 8590.3937 (sec) ---------------- -TotEng = -3228.6359 KinEng = 670.7519 Temp = 310.8057 -PotEng = -3899.3878 E_bond = 0.2759 E_angle = 1.5286 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4499 -E_coul = 27098.6645 E_long = -31736.3067 Press = 170.5608 -Volume = 11074.7271 -SHAKE stats (type/ave/delta) on step 905000 - 2 0.957014 6.34117e-06 - 2 104.52 0.000553058 ----------------- Step 905000 ----- CPU = 8638.4408 (sec) ---------------- -TotEng = -3301.5421 KinEng = 630.0059 Temp = 291.9253 -PotEng = -3931.5480 E_bond = 0.1271 E_angle = 4.0464 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6757 -E_coul = 27062.6875 E_long = -31735.0848 Press = -564.2244 -Volume = 11361.0173 -SHAKE stats (type/ave/delta) on step 910000 - 2 0.957042 7.97296e-06 - 2 104.52 0.00071478 ----------------- Step 910000 ----- CPU = 8685.5656 (sec) ---------------- -TotEng = -3265.0280 KinEng = 631.7340 Temp = 292.7261 -PotEng = -3896.7620 E_bond = 0.8414 E_angle = 3.3266 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.5817 -E_coul = 27150.5458 E_long = -31734.0575 Press = -1078.1372 -Volume = 11238.7339 -SHAKE stats (type/ave/delta) on step 915000 - 2 0.957008 6.0638e-06 - 2 104.52 0.000394848 ----------------- Step 915000 ----- CPU = 8733.4764 (sec) ---------------- -TotEng = -3276.9166 KinEng = 607.0642 Temp = 281.2948 -PotEng = -3883.9808 E_bond = 0.2513 E_angle = 3.2107 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6895 -E_coul = 27077.1661 E_long = -31736.2984 Press = 811.6050 -Volume = 11105.9063 -SHAKE stats (type/ave/delta) on step 920000 - 2 0.957014 1.1886e-05 - 2 104.52 0.000941672 ----------------- Step 920000 ----- CPU = 8781.1934 (sec) ---------------- -TotEng = -3245.9640 KinEng = 690.6232 Temp = 320.0135 -PotEng = -3936.5872 E_bond = 0.1883 E_angle = 5.1704 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.8823 -E_coul = 27024.7593 E_long = -31738.5875 Press = 950.1347 -Volume = 10882.9322 -SHAKE stats (type/ave/delta) on step 925000 - 2 0.957008 1.39777e-05 - 2 104.52 0.00114558 ----------------- Step 925000 ----- CPU = 8829.1776 (sec) ---------------- -TotEng = -3346.7007 KinEng = 660.1737 Temp = 305.9041 -PotEng = -4006.8744 E_bond = 0.1173 E_angle = 4.3787 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9049 -E_coul = 26987.3012 E_long = -31737.5765 Press = -501.2684 -Volume = 11047.5761 -SHAKE stats (type/ave/delta) on step 930000 - 2 0.956989 7.90586e-06 - 2 104.52 0.000633133 ----------------- Step 930000 ----- CPU = 8876.1813 (sec) ---------------- -TotEng = -3274.8723 KinEng = 673.6975 Temp = 312.1706 -PotEng = -3948.5698 E_bond = 1.4125 E_angle = 2.0896 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5839 -E_coul = 27060.4495 E_long = -31737.1053 Press = -701.0177 -Volume = 10995.5894 -SHAKE stats (type/ave/delta) on step 935000 - 2 0.956974 7.35623e-06 - 2 104.52 0.000777435 ----------------- Step 935000 ----- CPU = 8923.5696 (sec) ---------------- -TotEng = -3286.7676 KinEng = 670.0813 Temp = 310.4950 -PotEng = -3956.8489 E_bond = 1.4445 E_angle = 1.9651 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3329 -E_coul = 27001.4800 E_long = -31739.0714 Press = 923.0676 -Volume = 10704.0916 -SHAKE stats (type/ave/delta) on step 940000 - 2 0.957005 6.15451e-06 - 2 104.52 0.000481817 ----------------- Step 940000 ----- CPU = 8971.2290 (sec) ---------------- -TotEng = -3304.1516 KinEng = 650.5215 Temp = 301.4316 -PotEng = -3954.6732 E_bond = 0.2180 E_angle = 2.9361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.8690 -E_coul = 26959.4166 E_long = -31739.1129 Press = 1408.8192 -Volume = 10962.3428 -SHAKE stats (type/ave/delta) on step 945000 - 2 0.957005 1.45713e-05 - 2 104.52 0.00110087 ----------------- Step 945000 ----- CPU = 9017.6516 (sec) ---------------- -TotEng = -3355.5277 KinEng = 629.3404 Temp = 291.6169 -PotEng = -3984.8681 E_bond = 0.4209 E_angle = 1.1919 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3721 -E_coul = 26966.0345 E_long = -31734.8875 Press = 337.5400 -Volume = 11165.5566 -SHAKE stats (type/ave/delta) on step 950000 - 2 0.956961 7.69135e-06 - 2 104.52 0.000459828 ----------------- Step 950000 ----- CPU = 9066.0146 (sec) ---------------- -TotEng = -3315.5906 KinEng = 626.3280 Temp = 290.2211 -PotEng = -3941.9186 E_bond = 0.5921 E_angle = 2.1574 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.8417 -E_coul = 27006.1741 E_long = -31737.6840 Press = 865.6212 -Volume = 11020.0388 -SHAKE stats (type/ave/delta) on step 955000 - 2 0.956951 4.93746e-06 - 2 104.52 0.000464613 ----------------- Step 955000 ----- CPU = 9114.3663 (sec) ---------------- -TotEng = -3282.4133 KinEng = 643.7491 Temp = 298.2935 -PotEng = -3926.1624 E_bond = 0.6634 E_angle = 2.3659 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3983 -E_coul = 27078.9389 E_long = -31735.5289 Press = -292.7918 -Volume = 11034.7604 -SHAKE stats (type/ave/delta) on step 960000 - 2 0.957019 8.23547e-06 - 2 104.52 0.000722152 ----------------- Step 960000 ----- CPU = 9161.7077 (sec) ---------------- -TotEng = -3329.9437 KinEng = 647.3315 Temp = 299.9535 -PotEng = -3977.2752 E_bond = 0.1044 E_angle = 1.3292 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.1131 -E_coul = 27003.7346 E_long = -31736.5565 Press = 205.0574 -Volume = 10943.5162 -SHAKE stats (type/ave/delta) on step 965000 - 2 0.957035 7.69438e-06 - 2 104.52 0.000546706 ----------------- Step 965000 ----- CPU = 9209.9845 (sec) ---------------- -TotEng = -3297.9522 KinEng = 648.6054 Temp = 300.5437 -PotEng = -3946.5576 E_bond = 0.4078 E_angle = 1.0027 +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 = 26.3791 (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 = 52.6430 (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 = 78.7762 (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 = 104.7771 (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 = 132.3085 (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 = 160.0457 (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 = 187.0387 (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 = 214.6419 (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 = 242.4794 (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 = 269.8871 (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 = 296.9572 (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 = 324.9859 (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 = 352.4849 (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 = 379.7260 (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 = 407.2939 (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 = 434.5326 (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 = 461.8819 (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 = 489.2181 (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 = 516.7583 (sec) ---------------- +TotEng = -3276.4085 KinEng = 726.5019 Temp = 336.6386 +PotEng = -4002.9105 E_bond = 0.2246 E_angle = 0.2361 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1381 +E_coul = 26989.7459 E_long = -31741.2551 Press = -60.5749 +Volume = 10950.1879 +adapt lambda = 0.05 q1 = -0.012 q2 = 0.003 +---------------- Step 100000 ----- CPU = 544.2694 (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 = 570.2307 (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 = 596.4686 (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 = 622.9122 (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 = 649.4067 (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 = 677.3623 (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 = 704.9231 (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 = 732.3628 (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 = 760.3243 (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 = 787.8201 (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 = 815.4156 (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 = 843.5272 (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 = 871.1079 (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 = 898.7544 (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 = 926.9214 (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 = 954.2292 (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 = 981.8102 (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 = 1009.3501 (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 = 1036.4516 (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 = 1064.0185 (sec) ---------------- +TotEng = -3358.0564 KinEng = 657.4345 Temp = 304.6349 +PotEng = -4015.4909 E_bond = 0.1803 E_angle = 0.4141 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4799 +E_coul = 26946.2251 E_long = -31744.7903 Press = 470.8228 +Volume = 10725.2612 +adapt lambda = 0.1 q1 = -0.024 q2 = 0.006 +---------------- Step 200000 ----- CPU = 1091.7280 (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 = 1117.3343 (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 = 1143.9131 (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 = 1169.9844 (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 = 1196.2819 (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 = 1224.5388 (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 = 1252.4078 (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 = 1279.5479 (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 = 1306.9785 (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 = 1333.9870 (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 = 1360.9628 (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 = 1388.6379 (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 = 1416.0983 (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 = 1443.3589 (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 = 1471.0929 (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 = 1498.3800 (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 = 1527.3275 (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 = 1555.5288 (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 = 1583.0711 (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 = 1610.4535 (sec) ---------------- +TotEng = -3343.6718 KinEng = 636.2258 Temp = 294.8074 +PotEng = -3979.8976 E_bond = 0.0771 E_angle = 0.2271 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3694 +E_coul = 27024.4263 E_long = -31739.9975 Press = -406.2132 +Volume = 10974.6736 +adapt lambda = 0.15 q1 = -0.036 q2 = 0.009 +---------------- Step 300000 ----- CPU = 1638.3840 (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 = 1663.9807 (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 = 1690.3405 (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 = 1716.2247 (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 = 1742.2695 (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 = 1769.8540 (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 = 1797.4865 (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 = 1825.6082 (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 = 1853.3771 (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 = 27042.6133 E_long = -31737.4813 Press = 95.4753 -Volume = 11047.1650 -SHAKE stats (type/ave/delta) on step 970000 - 2 0.957028 4.71097e-06 - 2 104.52 0.000411909 ----------------- Step 970000 ----- CPU = 9258.8006 (sec) ---------------- -TotEng = -3292.7731 KinEng = 654.2089 Temp = 303.1402 -PotEng = -3946.9820 E_bond = 0.6395 E_angle = 0.8750 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8809 -E_coul = 27060.4364 E_long = -31736.8138 Press = -420.5273 -Volume = 11139.2020 -SHAKE stats (type/ave/delta) on step 975000 - 2 0.95694 5.95219e-06 - 2 104.52 0.000641663 ----------------- Step 975000 ----- CPU = 9307.1406 (sec) ---------------- -TotEng = -3303.2285 KinEng = 651.6130 Temp = 301.9374 -PotEng = -3954.8415 E_bond = 0.3041 E_angle = 2.1972 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.5360 -E_coul = 27083.9275 E_long = -31735.8063 Press = -1073.2402 -Volume = 11032.2037 -SHAKE stats (type/ave/delta) on step 980000 - 2 0.957021 7.49724e-06 - 2 104.52 0.000559835 ----------------- Step 980000 ----- CPU = 9355.2510 (sec) ---------------- -TotEng = -3321.1447 KinEng = 637.4992 Temp = 295.3975 -PotEng = -3958.6438 E_bond = 1.7288 E_angle = 1.6331 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0251 -E_coul = 27022.8347 E_long = -31737.8654 Press = 128.6937 -Volume = 10860.4600 -SHAKE stats (type/ave/delta) on step 985000 - 2 0.957057 9.07812e-06 - 2 104.52 0.00055691 ----------------- Step 985000 ----- CPU = 9402.2684 (sec) ---------------- -TotEng = -3313.6900 KinEng = 647.6935 Temp = 300.1212 -PotEng = -3961.3834 E_bond = 0.5087 E_angle = 5.1097 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.1039 -E_coul = 26969.2267 E_long = -31735.3325 Press = 953.4608 -Volume = 11017.0461 -SHAKE stats (type/ave/delta) on step 990000 - 2 0.956972 6.21376e-06 - 2 104.52 0.00043264 ----------------- Step 990000 ----- CPU = 9449.8619 (sec) ---------------- -TotEng = -3336.8315 KinEng = 652.0223 Temp = 302.1270 -PotEng = -3988.8537 E_bond = 1.3202 E_angle = 2.1224 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.3711 -E_coul = 27026.6294 E_long = -31737.2968 Press = -1065.7016 -Volume = 11105.3010 -SHAKE stats (type/ave/delta) on step 995000 - 2 0.956948 8.57563e-06 - 2 104.52 0.000830853 ----------------- Step 995000 ----- CPU = 9497.6389 (sec) ---------------- -TotEng = -3275.1751 KinEng = 663.3221 Temp = 307.3630 -PotEng = -3938.4973 E_bond = 0.4061 E_angle = 1.8870 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6376 -E_coul = 27037.8928 E_long = -31736.3208 Press = 528.9071 -Volume = 11045.4295 -SHAKE stats (type/ave/delta) on step 1000000 - 2 0.957007 5.54954e-06 - 2 104.52 0.000463788 ----------------- Step 1000000 ----- CPU = 9545.8111 (sec) ---------------- -TotEng = -3260.7980 KinEng = 660.8686 Temp = 306.2261 -PotEng = -3921.6666 E_bond = 0.7413 E_angle = 2.8457 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7691 -E_coul = 27062.1731 E_long = -31737.1958 Press = 251.8723 -Volume = 11125.5138 -SHAKE stats (type/ave/delta) on step 1005000 - 2 0.957004 4.73359e-06 - 2 104.52 0.000360476 ----------------- Step 1005000 ----- CPU = 9592.1664 (sec) ---------------- -TotEng = -3243.0693 KinEng = 625.0862 Temp = 289.6457 -PotEng = -3868.1555 E_bond = 0.0565 E_angle = 1.2994 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 663.4016 -E_coul = 27203.3106 E_long = -31736.2236 Press = -575.5099 -Volume = 10774.4674 -SHAKE stats (type/ave/delta) on step 1010000 - 2 0.956957 5.82599e-06 - 2 104.52 0.000529176 ----------------- Step 1010000 ----- CPU = 9639.2421 (sec) ---------------- -TotEng = -3303.8282 KinEng = 635.5026 Temp = 294.4723 -PotEng = -3939.3308 E_bond = 0.5630 E_angle = 2.6849 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7526 -E_coul = 27077.2639 E_long = -31734.5953 Press = -390.3934 -Volume = 10714.3806 -SHAKE stats (type/ave/delta) on step 1015000 - 2 0.956966 7.35555e-06 - 2 104.52 0.000565215 ----------------- Step 1015000 ----- CPU = 9684.7462 (sec) ---------------- -TotEng = -3317.8611 KinEng = 633.5311 Temp = 293.5588 -PotEng = -3951.3922 E_bond = 0.3868 E_angle = 1.0219 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6930 -E_coul = 27025.9256 E_long = -31737.4195 Press = 293.6837 -Volume = 10985.1789 -SHAKE stats (type/ave/delta) on step 1020000 - 2 0.956998 6.03469e-06 - 2 104.52 0.000440294 ----------------- Step 1020000 ----- CPU = 9730.3143 (sec) ---------------- -TotEng = -3306.4136 KinEng = 630.1834 Temp = 292.0075 -PotEng = -3936.5970 E_bond = 0.0503 E_angle = 1.2261 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1130 -E_coul = 27063.0032 E_long = -31738.9896 Press = -20.9973 -Volume = 10946.5756 -SHAKE stats (type/ave/delta) on step 1025000 - 2 0.957008 6.28887e-06 - 2 104.52 0.000448234 ----------------- Step 1025000 ----- CPU = 9776.2769 (sec) ---------------- -TotEng = -3317.8121 KinEng = 643.2409 Temp = 298.0580 -PotEng = -3961.0529 E_bond = 0.3067 E_angle = 1.5793 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6787 -E_coul = 27020.7396 E_long = -31739.3572 Press = 273.0853 -Volume = 10859.5508 -SHAKE stats (type/ave/delta) on step 1030000 - 2 0.956999 5.88788e-06 - 2 104.52 0.000411443 ----------------- Step 1030000 ----- CPU = 9824.8507 (sec) ---------------- -TotEng = -3297.3530 KinEng = 671.1996 Temp = 311.0132 -PotEng = -3968.5526 E_bond = 0.0871 E_angle = 1.1335 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5228 -E_coul = 27009.7133 E_long = -31735.0092 Press = -150.5074 -Volume = 11066.4467 -SHAKE stats (type/ave/delta) on step 1035000 - 2 0.956977 6.29483e-06 - 2 104.52 0.000444923 ----------------- Step 1035000 ----- CPU = 9873.6100 (sec) ---------------- -TotEng = -3240.9994 KinEng = 656.5957 Temp = 304.2462 -PotEng = -3897.5951 E_bond = 0.5996 E_angle = 2.7297 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5337 -E_coul = 27132.1087 E_long = -31737.5668 Press = -750.2327 -Volume = 11126.1710 -SHAKE stats (type/ave/delta) on step 1040000 - 2 0.957027 4.81972e-06 - 2 104.52 0.000449818 ----------------- Step 1040000 ----- CPU = 9922.6574 (sec) ---------------- -TotEng = -3376.0888 KinEng = 612.4407 Temp = 283.7861 -PotEng = -3988.5295 E_bond = 1.2543 E_angle = 0.6201 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6453 -E_coul = 27014.0042 E_long = -31736.0534 Press = -440.8660 -Volume = 11051.6949 -SHAKE stats (type/ave/delta) on step 1045000 - 2 0.957051 5.8631e-06 - 2 104.52 0.000576858 ----------------- Step 1045000 ----- CPU = 9970.0948 (sec) ---------------- -TotEng = -3281.4002 KinEng = 643.6426 Temp = 298.2441 -PotEng = -3925.0428 E_bond = 1.0501 E_angle = 1.2498 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5716 -E_coul = 27069.5368 E_long = -31738.4511 Press = 1108.4422 -Volume = 10423.1733 -SHAKE stats (type/ave/delta) on step 1050000 - 2 0.956952 7.27422e-06 - 2 104.52 0.000761965 ----------------- Step 1050000 ----- CPU = 10018.6394 (sec) ---------------- -TotEng = -3332.5758 KinEng = 620.9359 Temp = 287.7225 -PotEng = -3953.5117 E_bond = 0.0852 E_angle = 1.0609 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8356 -E_coul = 27009.8686 E_long = -31738.3620 Press = 303.3586 -Volume = 11089.0695 -SHAKE stats (type/ave/delta) on step 1055000 - 2 0.956978 6.97073e-06 - 2 104.52 0.000441225 ----------------- Step 1055000 ----- CPU = 10066.7855 (sec) ---------------- -TotEng = -3329.2569 KinEng = 617.1730 Temp = 285.9789 -PotEng = -3946.4299 E_bond = 0.7545 E_angle = 1.1746 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2637 -E_coul = 27064.4115 E_long = -31737.0342 Press = -746.4444 -Volume = 11114.0076 -SHAKE stats (type/ave/delta) on step 1060000 - 2 0.956963 5.90448e-06 - 2 104.52 0.000474112 ----------------- Step 1060000 ----- CPU = 10114.9141 (sec) ---------------- -TotEng = -3345.9111 KinEng = 615.3875 Temp = 285.1516 -PotEng = -3961.2986 E_bond = 0.0904 E_angle = 3.1551 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0075 -E_coul = 27044.4020 E_long = -31735.9536 Press = -365.7406 -Volume = 11048.8572 -SHAKE stats (type/ave/delta) on step 1065000 - 2 0.957043 4.20583e-06 - 2 104.52 0.000352844 ----------------- Step 1065000 ----- CPU = 10161.7241 (sec) ---------------- -TotEng = -3338.2577 KinEng = 650.2476 Temp = 301.3047 -PotEng = -3988.5053 E_bond = 0.0224 E_angle = 1.0498 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3158 -E_coul = 26996.8571 E_long = -31740.7503 Press = -131.6806 -Volume = 10954.6196 -SHAKE stats (type/ave/delta) on step 1070000 - 2 0.956947 6.88386e-06 - 2 104.52 0.000577091 ----------------- Step 1070000 ----- CPU = 10210.2291 (sec) ---------------- -TotEng = -3257.1235 KinEng = 651.6390 Temp = 301.9494 -PotEng = -3908.7625 E_bond = 0.1084 E_angle = 0.9417 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.0123 -E_coul = 27039.1266 E_long = -31737.9515 Press = 1618.6696 -Volume = 10764.3831 -SHAKE stats (type/ave/delta) on step 1075000 - 2 0.956971 6.61255e-06 - 2 104.52 0.000528014 ----------------- Step 1075000 ----- CPU = 10259.4898 (sec) ---------------- -TotEng = -3296.3894 KinEng = 641.0371 Temp = 297.0368 -PotEng = -3937.4265 E_bond = 0.0580 E_angle = 1.1351 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4357 -E_coul = 27018.5074 E_long = -31738.5627 Press = 724.7464 -Volume = 10940.4914 -SHAKE stats (type/ave/delta) on step 1080000 - 2 0.95699 4.58095e-06 - 2 104.52 0.000377079 ----------------- Step 1080000 ----- CPU = 10308.3812 (sec) ---------------- -TotEng = -3313.3171 KinEng = 639.7605 Temp = 296.4453 -PotEng = -3953.0776 E_bond = 0.1398 E_angle = 0.6872 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.0694 -E_coul = 27072.4691 E_long = -31737.4431 Press = -485.4223 -Volume = 10811.2744 -SHAKE stats (type/ave/delta) on step 1085000 - 2 0.956923 9.00398e-06 - 2 104.52 0.00064614 ----------------- Step 1085000 ----- CPU = 10356.5469 (sec) ---------------- -TotEng = -3325.6186 KinEng = 659.9495 Temp = 305.8003 -PotEng = -3985.5682 E_bond = 0.1702 E_angle = 0.8871 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9558 -E_coul = 27014.1732 E_long = -31735.7543 Press = -344.7086 -Volume = 10942.8020 -SHAKE stats (type/ave/delta) on step 1090000 - 2 0.957015 9.99831e-06 - 2 104.52 0.00079144 ----------------- Step 1090000 ----- CPU = 10405.3438 (sec) ---------------- -TotEng = -3293.4204 KinEng = 712.7014 Temp = 330.2439 -PotEng = -4006.1219 E_bond = 0.0289 E_angle = 0.8442 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.5316 -E_coul = 26924.4471 E_long = -31738.9738 Press = 1186.8393 -Volume = 10760.8345 -SHAKE stats (type/ave/delta) on step 1095000 - 2 0.956978 6.74712e-06 - 2 104.52 0.000531637 ----------------- Step 1095000 ----- CPU = 10453.9533 (sec) ---------------- -TotEng = -3353.1958 KinEng = 613.4443 Temp = 284.2512 -PotEng = -3966.6401 E_bond = 0.0620 E_angle = 0.8679 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.0717 -E_coul = 27013.6170 E_long = -31736.2587 Press = -354.0235 -Volume = 11084.4205 -SHAKE stats (type/ave/delta) on step 1100000 - 2 0.956982 6.26517e-06 - 2 104.52 0.000503431 ----------------- Step 1100000 ----- CPU = 10502.8028 (sec) ---------------- -TotEng = -3290.7944 KinEng = 677.5468 Temp = 313.9543 -PotEng = -3968.3412 E_bond = 0.4137 E_angle = 1.1928 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4886 -E_coul = 27009.7574 E_long = -31735.1937 Press = 286.0593 -Volume = 10924.9932 -SHAKE stats (type/ave/delta) on step 1105000 - 2 0.957064 4.79551e-06 - 2 104.52 0.000412537 ----------------- Step 1105000 ----- CPU = 10551.6186 (sec) ---------------- -TotEng = -3290.1376 KinEng = 670.5896 Temp = 310.7305 -PotEng = -3960.7271 E_bond = 1.4677 E_angle = 1.5821 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.8887 -E_coul = 26964.6738 E_long = -31735.3395 Press = 692.6804 -Volume = 11138.4748 -SHAKE stats (type/ave/delta) on step 1110000 - 2 0.957019 1.21862e-05 - 2 104.52 0.00102545 ----------------- Step 1110000 ----- CPU = 10599.6816 (sec) ---------------- -TotEng = -3369.3774 KinEng = 614.8917 Temp = 284.9219 -PotEng = -3984.2692 E_bond = 0.9587 E_angle = 0.9663 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7326 -E_coul = 26997.4324 E_long = -31738.3591 Press = -80.2546 -Volume = 10987.2551 -SHAKE stats (type/ave/delta) on step 1115000 - 2 0.956964 1.0029e-05 - 2 104.52 0.000771968 ----------------- Step 1115000 ----- CPU = 10647.4029 (sec) ---------------- -TotEng = -3304.1488 KinEng = 659.5147 Temp = 305.5988 -PotEng = -3963.6635 E_bond = 1.3091 E_angle = 0.7090 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7818 -E_coul = 27021.2259 E_long = -31737.6892 Press = -92.8557 -Volume = 10885.9751 -SHAKE stats (type/ave/delta) on step 1120000 - 2 0.957023 5.53463e-06 - 2 104.52 0.00057012 ----------------- Step 1120000 ----- CPU = 10694.9783 (sec) ---------------- -TotEng = -3205.2032 KinEng = 669.2322 Temp = 310.1016 -PotEng = -3874.4354 E_bond = 0.7045 E_angle = 1.1997 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0303 -E_coul = 27144.9222 E_long = -31738.2921 Press = 92.8454 -Volume = 10938.8927 -SHAKE stats (type/ave/delta) on step 1125000 - 2 0.956965 1.70423e-05 - 2 104.52 0.00179462 ----------------- Step 1125000 ----- CPU = 10742.9751 (sec) ---------------- -TotEng = -3295.5939 KinEng = 663.4558 Temp = 307.4250 -PotEng = -3959.0497 E_bond = 0.1856 E_angle = 1.7459 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.1305 -E_coul = 26985.0835 E_long = -31736.1954 Press = 1006.8189 -Volume = 10788.3673 -SHAKE stats (type/ave/delta) on step 1130000 - 2 0.957066 8.64929e-06 - 2 104.52 0.000927621 ----------------- Step 1130000 ----- CPU = 10788.5797 (sec) ---------------- -TotEng = -3260.9998 KinEng = 659.4808 Temp = 305.5831 -PotEng = -3920.4805 E_bond = 0.2281 E_angle = 1.7902 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4240 -E_coul = 27071.3276 E_long = -31737.2505 Press = 71.7907 -Volume = 11074.0732 -SHAKE stats (type/ave/delta) on step 1135000 - 2 0.956973 5.57882e-06 - 2 104.52 0.000439029 ----------------- Step 1135000 ----- CPU = 10835.0946 (sec) ---------------- -TotEng = -3334.8045 KinEng = 630.0071 Temp = 291.9259 -PotEng = -3964.8116 E_bond = 0.4897 E_angle = 1.9452 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.9613 -E_coul = 26983.0572 E_long = -31738.2650 Press = 477.6673 -Volume = 11153.7641 -SHAKE stats (type/ave/delta) on step 1140000 - 2 0.957009 5.40343e-06 - 2 104.52 0.000550244 ----------------- Step 1140000 ----- CPU = 10879.5791 (sec) ---------------- -TotEng = -3278.3689 KinEng = 658.9557 Temp = 305.3397 -PotEng = -3937.3246 E_bond = 3.2725 E_angle = 0.7026 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0811 -E_coul = 27049.8080 E_long = -31734.1887 Press = 531.4710 -Volume = 10958.3611 -SHAKE stats (type/ave/delta) on step 1145000 - 2 0.956954 5.20026e-06 - 2 104.52 0.000435727 ----------------- Step 1145000 ----- CPU = 10924.8382 (sec) ---------------- -TotEng = -3300.1152 KinEng = 666.2990 Temp = 308.7424 -PotEng = -3966.4142 E_bond = 1.1731 E_angle = 1.2889 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4693 -E_coul = 27026.2908 E_long = -31739.6363 Press = 41.7390 -Volume = 11074.6134 -SHAKE stats (type/ave/delta) on step 1150000 - 2 0.957002 4.17316e-06 - 2 104.52 0.000383266 ----------------- Step 1150000 ----- CPU = 10970.6786 (sec) ---------------- -TotEng = -3291.8984 KinEng = 657.1379 Temp = 304.4975 -PotEng = -3949.0364 E_bond = 0.1914 E_angle = 1.3986 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2811 -E_coul = 27065.3570 E_long = -31737.2644 Press = -667.5708 -Volume = 11135.8485 -SHAKE stats (type/ave/delta) on step 1155000 - 2 0.95699 5.93228e-06 - 2 104.52 0.000430523 ----------------- Step 1155000 ----- CPU = 11019.0452 (sec) ---------------- -TotEng = -3280.6413 KinEng = 647.6729 Temp = 300.1117 -PotEng = -3928.3142 E_bond = 0.3868 E_angle = 4.3604 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1423 -E_coul = 27084.5841 E_long = -31737.7878 Press = -246.4226 -Volume = 10868.5446 -SHAKE stats (type/ave/delta) on step 1160000 - 2 0.957016 6.03668e-06 - 2 104.52 0.000542696 ----------------- Step 1160000 ----- CPU = 11066.6152 (sec) ---------------- -TotEng = -3249.9650 KinEng = 657.5601 Temp = 304.6931 -PotEng = -3907.5250 E_bond = 0.1089 E_angle = 1.1880 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.8865 -E_coul = 27096.1758 E_long = -31737.8841 Press = 151.1466 -Volume = 11004.2712 -SHAKE stats (type/ave/delta) on step 1165000 - 2 0.956963 6.60872e-06 - 2 104.52 0.000451014 ----------------- Step 1165000 ----- CPU = 11115.3722 (sec) ---------------- -TotEng = -3272.0921 KinEng = 654.6281 Temp = 303.3345 -PotEng = -3926.7201 E_bond = 0.9843 E_angle = 4.0243 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4613 -E_coul = 27109.8255 E_long = -31738.0156 Press = -653.4151 -Volume = 10932.6713 -SHAKE stats (type/ave/delta) on step 1170000 - 2 0.956986 5.80098e-06 - 2 104.52 0.000405004 ----------------- Step 1170000 ----- CPU = 11163.6377 (sec) ---------------- -TotEng = -3274.4197 KinEng = 663.9226 Temp = 307.6413 -PotEng = -3938.3423 E_bond = 0.2220 E_angle = 1.3248 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.8312 -E_coul = 27107.5080 E_long = -31737.2282 Press = -955.2742 -Volume = 11085.6621 -SHAKE stats (type/ave/delta) on step 1175000 - 2 0.956982 1.01851e-05 - 2 104.52 0.000682708 ----------------- Step 1175000 ----- CPU = 11212.5206 (sec) ---------------- -TotEng = -3345.8520 KinEng = 654.4669 Temp = 303.2598 -PotEng = -4000.3190 E_bond = 0.0864 E_angle = 2.0804 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.2086 -E_coul = 27021.8144 E_long = -31740.5088 Press = -1003.0814 -Volume = 10979.4045 -SHAKE stats (type/ave/delta) on step 1180000 - 2 0.95694 5.48094e-06 - 2 104.52 0.000569811 ----------------- Step 1180000 ----- CPU = 11260.7889 (sec) ---------------- -TotEng = -3309.7615 KinEng = 651.0513 Temp = 301.6771 -PotEng = -3960.8127 E_bond = 0.4957 E_angle = 0.8207 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.2445 -E_coul = 27064.8381 E_long = -31738.2117 Press = -470.7921 -Volume = 10989.5921 -SHAKE stats (type/ave/delta) on step 1185000 - 2 0.956941 6.88083e-06 - 2 104.52 0.00043724 ----------------- Step 1185000 ----- CPU = 11309.3933 (sec) ---------------- -TotEng = -3307.1944 KinEng = 634.0869 Temp = 293.8163 -PotEng = -3941.2813 E_bond = 0.0365 E_angle = 2.0891 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.2499 -E_coul = 27089.1205 E_long = -31739.7772 Press = -899.3758 -Volume = 11157.8954 -SHAKE stats (type/ave/delta) on step 1190000 - 2 0.957002 9.49271e-06 - 2 104.52 0.000891995 ----------------- Step 1190000 ----- CPU = 11357.7555 (sec) ---------------- -TotEng = -3276.1521 KinEng = 652.9417 Temp = 302.5530 -PotEng = -3929.0938 E_bond = 0.8785 E_angle = 2.7897 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.7540 -E_coul = 27002.5092 E_long = -31737.0252 Press = 1640.7134 -Volume = 10729.1626 -SHAKE stats (type/ave/delta) on step 1195000 - 2 0.956995 1.29384e-05 - 2 104.52 0.00066118 ----------------- Step 1195000 ----- CPU = 11406.4190 (sec) ---------------- -TotEng = -3319.8349 KinEng = 631.8329 Temp = 292.7719 -PotEng = -3951.6678 E_bond = 0.1952 E_angle = 1.7831 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.1070 -E_coul = 27082.4010 E_long = -31739.1541 Press = -599.7330 -Volume = 10820.6752 -SHAKE stats (type/ave/delta) on step 1200000 - 2 0.957011 5.48293e-06 - 2 104.52 0.000559379 ----------------- Step 1200000 ----- CPU = 11454.5018 (sec) ---------------- -TotEng = -3246.8387 KinEng = 664.0449 Temp = 307.6979 -PotEng = -3910.8836 E_bond = 0.8862 E_angle = 2.4013 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.5724 -E_coul = 27138.8269 E_long = -31735.5705 Press = -855.2404 -Volume = 10886.5672 -SHAKE stats (type/ave/delta) on step 1205000 - 2 0.957018 9.45038e-06 - 2 104.52 0.00056812 ----------------- Step 1205000 ----- CPU = 11501.6768 (sec) ---------------- -TotEng = -3313.2037 KinEng = 637.1189 Temp = 295.2213 -PotEng = -3950.3226 E_bond = 0.4638 E_angle = 5.1559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2628 -E_coul = 27008.0541 E_long = -31737.2592 Press = 344.8128 -Volume = 11208.5607 -SHAKE stats (type/ave/delta) on step 1210000 - 2 0.957018 5.34461e-06 - 2 104.52 0.000654333 ----------------- Step 1210000 ----- CPU = 11549.2417 (sec) ---------------- -TotEng = -3339.6906 KinEng = 627.4790 Temp = 290.7544 -PotEng = -3967.1696 E_bond = 0.5405 E_angle = 2.9424 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.5438 -E_coul = 27041.0136 E_long = -31737.2099 Press = -297.9416 -Volume = 11059.2455 -SHAKE stats (type/ave/delta) on step 1215000 - 2 0.957 6.08372e-06 - 2 104.52 0.000506682 ----------------- Step 1215000 ----- CPU = 11597.3461 (sec) ---------------- -TotEng = -3286.6485 KinEng = 627.2035 Temp = 290.6268 -PotEng = -3913.8520 E_bond = 0.1675 E_angle = 3.3737 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1498 -E_coul = 27090.2508 E_long = -31735.7937 Press = -96.9829 -Volume = 10997.8293 -SHAKE stats (type/ave/delta) on step 1220000 - 2 0.957009 1.7927e-05 - 2 104.52 0.00199647 ----------------- Step 1220000 ----- CPU = 11644.9881 (sec) ---------------- -TotEng = -3289.6663 KinEng = 651.4207 Temp = 301.8483 -PotEng = -3941.0870 E_bond = 0.0787 E_angle = 6.7381 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.3181 -E_coul = 27078.6698 E_long = -31736.8918 Press = -273.6904 -Volume = 10868.1573 -SHAKE stats (type/ave/delta) on step 1225000 - 2 0.957063 1.13324e-05 - 2 104.52 0.00108244 ----------------- Step 1225000 ----- CPU = 11693.5312 (sec) ---------------- -TotEng = -3261.6443 KinEng = 644.3122 Temp = 298.5544 -PotEng = -3905.9565 E_bond = 0.0861 E_angle = 0.5460 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7028 -E_coul = 27111.3896 E_long = -31735.6811 Press = -299.2590 -Volume = 11099.2593 -SHAKE stats (type/ave/delta) on step 1230000 - 2 0.957054 1.08964e-05 - 2 104.52 0.000617789 ----------------- Step 1230000 ----- CPU = 11741.6357 (sec) ---------------- -TotEng = -3286.7602 KinEng = 656.8165 Temp = 304.3485 -PotEng = -3943.5768 E_bond = 0.0244 E_angle = 4.8563 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1138 -E_coul = 27025.1764 E_long = -31733.7478 Press = 331.2460 -Volume = 11024.1902 -SHAKE stats (type/ave/delta) on step 1235000 - 2 0.957032 1.09662e-05 - 2 104.52 0.000802951 ----------------- Step 1235000 ----- CPU = 11788.6186 (sec) ---------------- -TotEng = -3317.5221 KinEng = 653.6539 Temp = 302.8831 -PotEng = -3971.1760 E_bond = 0.4405 E_angle = 2.0427 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.7388 -E_coul = 26985.6598 E_long = -31738.0580 Press = 422.5987 -Volume = 11031.7368 -SHAKE stats (type/ave/delta) on step 1240000 - 2 0.95697 8.02493e-06 - 2 104.52 0.00060389 ----------------- Step 1240000 ----- CPU = 11835.9731 (sec) ---------------- -TotEng = -3228.7634 KinEng = 658.4874 Temp = 305.1228 -PotEng = -3887.2508 E_bond = 1.1175 E_angle = 1.8414 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1121 -E_coul = 27125.1810 E_long = -31734.5027 Press = 141.4787 -Volume = 11052.8826 -SHAKE stats (type/ave/delta) on step 1245000 - 2 0.957058 1.01788e-05 - 2 104.52 0.000835979 ----------------- Step 1245000 ----- CPU = 11884.2758 (sec) ---------------- -TotEng = -3239.9122 KinEng = 656.9254 Temp = 304.3990 -PotEng = -3896.8377 E_bond = 1.3735 E_angle = 1.5269 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.1801 -E_coul = 27127.8592 E_long = -31735.7772 Press = -511.3658 -Volume = 11136.8428 -SHAKE stats (type/ave/delta) on step 1250000 - 2 0.956988 5.79261e-06 - 2 104.52 0.000518531 ----------------- Step 1250000 ----- CPU = 11932.9312 (sec) ---------------- -TotEng = -3287.1074 KinEng = 653.4080 Temp = 302.7691 -PotEng = -3940.5153 E_bond = 0.3738 E_angle = 0.9564 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.0668 -E_coul = 27073.9979 E_long = -31734.9103 Press = -32.9644 -Volume = 10803.7804 -SHAKE stats (type/ave/delta) on step 1255000 - 2 0.95705 5.59268e-06 - 2 104.52 0.000466059 ----------------- Step 1255000 ----- CPU = 11979.7690 (sec) ---------------- -TotEng = -3283.6270 KinEng = 656.3436 Temp = 304.1294 -PotEng = -3939.9705 E_bond = 0.5153 E_angle = 2.1156 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2654 -E_coul = 27033.5291 E_long = -31739.3959 Press = 313.3581 -Volume = 10927.2470 -SHAKE stats (type/ave/delta) on step 1260000 - 2 0.956963 6.06932e-06 - 2 104.52 0.00057979 ----------------- Step 1260000 ----- CPU = 12025.2228 (sec) ---------------- -TotEng = -3287.0916 KinEng = 649.2294 Temp = 300.8329 -PotEng = -3936.3210 E_bond = 0.8098 E_angle = 1.3682 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.0445 -E_coul = 27090.5679 E_long = -31737.1114 Press = -487.0132 -Volume = 10982.1288 -SHAKE stats (type/ave/delta) on step 1265000 - 2 0.957027 1.46188e-05 - 2 104.52 0.00179072 ----------------- Step 1265000 ----- CPU = 12071.3466 (sec) ---------------- -TotEng = -3300.4602 KinEng = 662.3333 Temp = 306.9048 -PotEng = -3962.7935 E_bond = 0.0462 E_angle = 1.5924 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9218 -E_coul = 27032.4045 E_long = -31736.7585 Press = -128.5400 -Volume = 10933.2709 -SHAKE stats (type/ave/delta) on step 1270000 - 2 0.957026 5.40867e-06 - 2 104.52 0.000436782 ----------------- Step 1270000 ----- CPU = 12116.4083 (sec) ---------------- -TotEng = -3255.9934 KinEng = 645.6657 Temp = 299.1816 -PotEng = -3901.6591 E_bond = 0.0826 E_angle = 1.1587 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8011 -E_coul = 27078.9933 E_long = -31734.6948 Press = 616.7928 -Volume = 10902.2295 -SHAKE stats (type/ave/delta) on step 1275000 - 2 0.95703 9.83282e-06 - 2 104.52 0.000909242 ----------------- Step 1275000 ----- CPU = 12161.8469 (sec) ---------------- -TotEng = -3286.4893 KinEng = 625.6483 Temp = 289.9062 -PotEng = -3912.1376 E_bond = 0.3598 E_angle = 0.9581 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.6829 -E_coul = 27080.2738 E_long = -31735.4123 Press = -296.1808 -Volume = 11232.0891 -SHAKE stats (type/ave/delta) on step 1280000 - 2 0.957007 6.8669e-06 - 2 104.52 0.00054498 ----------------- Step 1280000 ----- CPU = 12210.3944 (sec) ---------------- -TotEng = -3186.7817 KinEng = 673.6082 Temp = 312.1293 -PotEng = -3860.3900 E_bond = 0.1518 E_angle = 0.8917 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2528 -E_coul = 27165.6153 E_long = -31736.3015 Press = 103.9252 -Volume = 11057.1374 -SHAKE stats (type/ave/delta) on step 1285000 - 2 0.957024 7.01771e-06 - 2 104.52 0.000412726 ----------------- Step 1285000 ----- CPU = 12258.5571 (sec) ---------------- -TotEng = -3295.6868 KinEng = 649.2271 Temp = 300.8318 -PotEng = -3944.9139 E_bond = 0.5022 E_angle = 0.6982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9881 -E_coul = 27059.5065 E_long = -31739.6088 Press = 397.3496 -Volume = 10724.9517 -SHAKE stats (type/ave/delta) on step 1290000 - 2 0.957013 1.16119e-05 - 2 104.52 0.000653249 ----------------- Step 1290000 ----- CPU = 12306.9580 (sec) ---------------- -TotEng = -3261.1579 KinEng = 684.7024 Temp = 317.2700 -PotEng = -3945.8603 E_bond = 0.2932 E_angle = 1.6049 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3414 -E_coul = 27010.8780 E_long = -31735.9777 Press = 785.9173 -Volume = 10942.7850 -SHAKE stats (type/ave/delta) on step 1295000 - 2 0.956995 9.92786e-06 - 2 104.52 0.00082956 ----------------- Step 1295000 ----- CPU = 12355.9782 (sec) ---------------- -TotEng = -3301.5213 KinEng = 635.6052 Temp = 294.5198 -PotEng = -3937.1265 E_bond = 0.2825 E_angle = 1.1781 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8307 -E_coul = 27030.4522 E_long = -31736.8700 Press = 678.8833 -Volume = 10943.2692 -SHAKE stats (type/ave/delta) on step 1300000 - 2 0.956973 4.6874e-06 - 2 104.52 0.000436941 ----------------- Step 1300000 ----- CPU = 12404.2198 (sec) ---------------- -TotEng = -3312.1278 KinEng = 636.3948 Temp = 294.8857 -PotEng = -3948.5226 E_bond = 0.3675 E_angle = 1.0764 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.9142 -E_coul = 27062.9031 E_long = -31733.7837 Press = -411.1210 -Volume = 11117.9012 -SHAKE stats (type/ave/delta) on step 1305000 - 2 0.956991 4.92693e-06 - 2 104.52 0.000348076 ----------------- Step 1305000 ----- CPU = 12452.1767 (sec) ---------------- -TotEng = -3203.6965 KinEng = 664.9648 Temp = 308.1242 -PotEng = -3868.6613 E_bond = 0.0981 E_angle = 3.0435 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8332 -E_coul = 27116.6250 E_long = -31735.2611 Press = 944.9614 -Volume = 10939.3429 -SHAKE stats (type/ave/delta) on step 1310000 - 2 0.956953 6.42255e-06 - 2 104.52 0.000533813 ----------------- Step 1310000 ----- CPU = 12500.6247 (sec) ---------------- -TotEng = -3304.5931 KinEng = 633.1924 Temp = 293.4018 -PotEng = -3937.7854 E_bond = 0.1435 E_angle = 1.6302 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8819 -E_coul = 27114.5940 E_long = -31738.0350 Press = -1067.7026 -Volume = 10938.2340 -SHAKE stats (type/ave/delta) on step 1315000 - 2 0.956971 6.79866e-06 - 2 104.52 0.000572809 ----------------- Step 1315000 ----- CPU = 12549.3834 (sec) ---------------- -TotEng = -3304.0968 KinEng = 638.4136 Temp = 295.8212 -PotEng = -3942.5104 E_bond = 0.3159 E_angle = 2.0314 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.2343 -E_coul = 27067.5424 E_long = -31738.6343 Press = -70.0525 -Volume = 10725.1472 -SHAKE stats (type/ave/delta) on step 1320000 - 2 0.957051 4.69868e-06 - 2 104.52 0.000373764 ----------------- Step 1320000 ----- CPU = 12597.7829 (sec) ---------------- -TotEng = -3233.7934 KinEng = 666.5595 Temp = 308.8631 -PotEng = -3900.3529 E_bond = 0.1270 E_angle = 1.6654 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7367 -E_coul = 27088.4849 E_long = -31733.3669 Press = 581.7822 -Volume = 10880.1362 -SHAKE stats (type/ave/delta) on step 1325000 - 2 0.956938 5.92419e-06 - 2 104.52 0.000416431 ----------------- Step 1325000 ----- CPU = 12646.8063 (sec) ---------------- -TotEng = -3290.8275 KinEng = 661.3857 Temp = 306.4657 -PotEng = -3952.2133 E_bond = 0.0714 E_angle = 2.5742 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3277 -E_coul = 27049.1480 E_long = -31735.3345 Press = -507.0047 -Volume = 11141.2945 -SHAKE stats (type/ave/delta) on step 1330000 - 2 0.957057 7.78262e-06 - 2 104.52 0.00069289 ----------------- Step 1330000 ----- CPU = 12694.8688 (sec) ---------------- -TotEng = -3290.8977 KinEng = 650.0659 Temp = 301.2205 -PotEng = -3940.9637 E_bond = 0.4070 E_angle = 1.2804 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6176 -E_coul = 27063.5953 E_long = -31739.8640 Press = -122.5377 -Volume = 11148.0452 -SHAKE stats (type/ave/delta) on step 1335000 - 2 0.956978 5.74875e-06 - 2 104.52 0.00054468 ----------------- Step 1335000 ----- CPU = 12742.9059 (sec) ---------------- -TotEng = -3299.6396 KinEng = 622.6136 Temp = 288.4999 -PotEng = -3922.2532 E_bond = 1.9563 E_angle = 0.9005 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7451 -E_coul = 27093.3741 E_long = -31739.2291 Press = -459.5349 -Volume = 11263.4825 -SHAKE stats (type/ave/delta) on step 1340000 - 2 0.957025 8.93664e-06 - 2 104.52 0.000726453 ----------------- Step 1340000 ----- CPU = 12791.5116 (sec) ---------------- -TotEng = -3250.4197 KinEng = 688.3515 Temp = 318.9609 -PotEng = -3938.7712 E_bond = 0.4072 E_angle = 2.5800 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.9783 -E_coul = 27108.7110 E_long = -31738.4477 Press = -1363.7471 -Volume = 11256.3313 -SHAKE stats (type/ave/delta) on step 1345000 - 2 0.957012 6.19211e-06 - 2 104.52 0.000440176 ----------------- Step 1345000 ----- CPU = 12839.6361 (sec) ---------------- -TotEng = -3332.4424 KinEng = 652.6190 Temp = 302.4035 -PotEng = -3985.0615 E_bond = 0.4603 E_angle = 2.0298 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8998 -E_coul = 26981.8181 E_long = -31736.2693 Press = 402.7150 -Volume = 10722.9487 -SHAKE stats (type/ave/delta) on step 1350000 - 2 0.957001 5.8236e-06 - 2 104.52 0.000570457 ----------------- Step 1350000 ----- CPU = 12888.1129 (sec) ---------------- -TotEng = -3368.3559 KinEng = 654.5327 Temp = 303.2903 -PotEng = -4022.8886 E_bond = 0.1210 E_angle = 0.7363 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.6452 -E_coul = 26932.6940 E_long = -31739.0851 Press = 401.5467 -Volume = 10814.6954 -SHAKE stats (type/ave/delta) on step 1355000 - 2 0.956981 5.96231e-06 - 2 104.52 0.000477959 ----------------- Step 1355000 ----- CPU = 12936.7819 (sec) ---------------- -TotEng = -3318.4703 KinEng = 641.1855 Temp = 297.1056 -PotEng = -3959.6559 E_bond = 0.2376 E_angle = 1.4398 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6849 -E_coul = 27046.9763 E_long = -31739.9945 Press = -70.6587 -Volume = 10840.4073 -SHAKE stats (type/ave/delta) on step 1360000 - 2 0.957014 4.88977e-06 - 2 104.52 0.000490157 ----------------- Step 1360000 ----- CPU = 12984.4350 (sec) ---------------- -TotEng = -3349.3212 KinEng = 653.6632 Temp = 302.8874 -PotEng = -4002.9844 E_bond = 0.1249 E_angle = 1.0150 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.1816 -E_coul = 27018.1020 E_long = -31735.4078 Press = -1124.7608 -Volume = 11000.7866 -SHAKE stats (type/ave/delta) on step 1365000 - 2 0.95697 7.64255e-06 - 2 104.52 0.000478675 ----------------- Step 1365000 ----- CPU = 13032.3100 (sec) ---------------- -TotEng = -3307.1284 KinEng = 620.5934 Temp = 287.5638 -PotEng = -3927.7218 E_bond = 0.4276 E_angle = 0.5276 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3289 -E_coul = 27083.7648 E_long = -31734.7707 Press = -17.4480 -Volume = 10929.4034 -SHAKE stats (type/ave/delta) on step 1370000 - 2 0.957042 5.41851e-06 - 2 104.52 0.000533204 ----------------- Step 1370000 ----- CPU = 13079.7775 (sec) ---------------- -TotEng = -3309.4477 KinEng = 658.7214 Temp = 305.2312 -PotEng = -3968.1691 E_bond = 0.3233 E_angle = 1.8518 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.1102 -E_coul = 26975.3479 E_long = -31738.8024 Press = 848.6397 -Volume = 11032.9057 -SHAKE stats (type/ave/delta) on step 1375000 - 2 0.956989 7.11901e-06 - 2 104.52 0.000499433 ----------------- Step 1375000 ----- CPU = 13127.2863 (sec) ---------------- -TotEng = -3344.4045 KinEng = 632.2360 Temp = 292.9587 -PotEng = -3976.6406 E_bond = 0.2109 E_angle = 1.2120 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6334 -E_coul = 27019.9048 E_long = -31738.6016 Press = -82.3428 -Volume = 10846.9960 -SHAKE stats (type/ave/delta) on step 1380000 - 2 0.956968 4.38697e-06 - 2 104.52 0.000458355 ----------------- Step 1380000 ----- CPU = 13172.2314 (sec) ---------------- -TotEng = -3296.4793 KinEng = 657.6559 Temp = 304.7375 -PotEng = -3954.1352 E_bond = 0.1577 E_angle = 1.3685 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9400 -E_coul = 26984.6966 E_long = -31738.2980 Press = 953.6416 -Volume = 11018.1428 -SHAKE stats (type/ave/delta) on step 1385000 - 2 0.957003 9.66672e-06 - 2 104.52 0.000478762 ----------------- Step 1385000 ----- CPU = 13217.1854 (sec) ---------------- -TotEng = -3218.5456 KinEng = 656.9172 Temp = 304.3952 -PotEng = -3875.4629 E_bond = 0.1572 E_angle = 1.1254 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2636 -E_coul = 27168.5572 E_long = -31735.5662 Press = -96.4439 -Volume = 10812.3981 -SHAKE stats (type/ave/delta) on step 1390000 - 2 0.957002 5.43526e-06 - 2 104.52 0.000390601 ----------------- Step 1390000 ----- CPU = 13262.2153 (sec) ---------------- -TotEng = -3313.1534 KinEng = 633.5667 Temp = 293.5753 -PotEng = -3946.7201 E_bond = 0.1850 E_angle = 0.5479 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9859 -E_coul = 27061.1065 E_long = -31737.5454 Press = -633.9647 -Volume = 11205.8296 -SHAKE stats (type/ave/delta) on step 1395000 - 2 0.957025 7.50791e-06 - 2 104.52 0.000713995 ----------------- Step 1395000 ----- CPU = 13307.5238 (sec) ---------------- -TotEng = -3311.3395 KinEng = 634.6066 Temp = 294.0571 -PotEng = -3945.9461 E_bond = 0.1681 E_angle = 0.5869 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5119 -E_coul = 27024.4968 E_long = -31735.7096 Press = 258.4176 -Volume = 11045.7264 -SHAKE stats (type/ave/delta) on step 1400000 - 2 0.957018 9.77279e-06 - 2 104.52 0.000636464 ----------------- Step 1400000 ----- CPU = 13352.0606 (sec) ---------------- -TotEng = -3302.7137 KinEng = 667.4411 Temp = 309.2716 -PotEng = -3970.1549 E_bond = 0.2731 E_angle = 0.8342 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.6410 -E_coul = 27006.0100 E_long = -31736.9131 Press = 80.7653 -Volume = 11041.9762 -SHAKE stats (type/ave/delta) on step 1405000 - 2 0.957005 4.85648e-06 - 2 104.52 0.000418995 ----------------- Step 1405000 ----- CPU = 13398.5636 (sec) ---------------- -TotEng = -3292.1924 KinEng = 661.0606 Temp = 306.3151 -PotEng = -3953.2530 E_bond = 0.1968 E_angle = 0.6300 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6002 -E_coul = 27064.6739 E_long = -31737.3539 Press = -682.4913 -Volume = 11281.7489 -SHAKE stats (type/ave/delta) on step 1410000 - 2 0.956992 1.14012e-05 - 2 104.52 0.000740056 ----------------- Step 1410000 ----- CPU = 13445.5554 (sec) ---------------- -TotEng = -3233.2021 KinEng = 658.4274 Temp = 305.0949 -PotEng = -3891.6294 E_bond = 0.8599 E_angle = 1.1473 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 651.6595 -E_coul = 27191.9812 E_long = -31737.2773 Press = -1061.4164 -Volume = 11039.2891 -SHAKE stats (type/ave/delta) on step 1415000 - 2 0.957047 5.36912e-06 - 2 104.52 0.000483205 ----------------- Step 1415000 ----- CPU = 13493.3521 (sec) ---------------- -TotEng = -3313.6756 KinEng = 650.3953 Temp = 301.3731 -PotEng = -3964.0709 E_bond = 0.3633 E_angle = 0.8596 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.6524 -E_coul = 27045.3041 E_long = -31739.2503 Press = -331.8779 -Volume = 11030.3637 -SHAKE stats (type/ave/delta) on step 1420000 - 2 0.957015 5.63142e-06 - 2 104.52 0.000473091 ----------------- Step 1420000 ----- CPU = 13541.6223 (sec) ---------------- -TotEng = -3326.6484 KinEng = 636.0661 Temp = 294.7334 -PotEng = -3962.7144 E_bond = 0.2477 E_angle = 0.3668 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.4679 -E_coul = 26964.1630 E_long = -31735.9598 Press = 1066.6678 -Volume = 10908.9714 -SHAKE stats (type/ave/delta) on step 1425000 - 2 0.957003 9.15187e-06 - 2 104.52 0.000690114 ----------------- Step 1425000 ----- CPU = 13590.0504 (sec) ---------------- -TotEng = -3303.6217 KinEng = 623.1803 Temp = 288.7625 -PotEng = -3926.8020 E_bond = 0.0742 E_angle = 0.9278 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8917 -E_coul = 27048.6325 E_long = -31735.3281 Press = 361.0007 -Volume = 11009.6731 -SHAKE stats (type/ave/delta) on step 1430000 - 2 0.956994 1.66992e-05 - 2 104.52 0.00151708 ----------------- Step 1430000 ----- CPU = 13638.9314 (sec) ---------------- -TotEng = -3238.9994 KinEng = 652.6628 Temp = 302.4238 -PotEng = -3891.6622 E_bond = 0.0588 E_angle = 0.8187 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.8114 -E_coul = 27121.8820 E_long = -31734.2331 Press = 165.1523 -Volume = 10940.1839 -SHAKE stats (type/ave/delta) on step 1435000 - 2 0.956991 5.23626e-06 - 2 104.52 0.000453108 ----------------- Step 1435000 ----- CPU = 13688.0529 (sec) ---------------- -TotEng = -3250.2357 KinEng = 658.5306 Temp = 305.1428 -PotEng = -3908.7664 E_bond = 0.5187 E_angle = 0.4490 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6453 -E_coul = 27119.6614 E_long = -31739.0407 Press = -306.7791 -Volume = 11001.2438 -SHAKE stats (type/ave/delta) on step 1440000 - 2 0.956978 1.30459e-05 - 2 104.52 0.000946905 ----------------- Step 1440000 ----- CPU = 13736.7194 (sec) ---------------- -TotEng = -3281.3915 KinEng = 675.5688 Temp = 313.0378 -PotEng = -3956.9603 E_bond = 0.0845 E_angle = 1.1540 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6577 -E_coul = 27053.2852 E_long = -31737.1418 Press = -4.2625 -Volume = 10879.2632 -SHAKE stats (type/ave/delta) on step 1445000 - 2 0.956977 8.38314e-06 - 2 104.52 0.000620907 ----------------- Step 1445000 ----- CPU = 13786.1259 (sec) ---------------- -TotEng = -3344.5059 KinEng = 657.4369 Temp = 304.6360 -PotEng = -4001.9427 E_bond = 0.2696 E_angle = 0.8423 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.6231 -E_coul = 26952.1485 E_long = -31735.8263 Press = 497.0324 -Volume = 10884.0260 -SHAKE stats (type/ave/delta) on step 1450000 - 2 0.956978 1.56448e-05 - 2 104.52 0.00165559 ----------------- Step 1450000 ----- CPU = 13835.1056 (sec) ---------------- -TotEng = -3262.0858 KinEng = 659.0849 Temp = 305.3996 -PotEng = -3921.1707 E_bond = 0.4343 E_angle = 0.5333 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3453 -E_coul = 27068.6977 E_long = -31735.1813 Press = 140.6861 -Volume = 11107.8722 -SHAKE stats (type/ave/delta) on step 1455000 - 2 0.956954 7.56904e-06 - 2 104.52 0.000430862 ----------------- Step 1455000 ----- CPU = 13883.5079 (sec) ---------------- -TotEng = -3244.4078 KinEng = 657.8620 Temp = 304.8330 -PotEng = -3902.2699 E_bond = 0.2706 E_angle = 2.2282 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2970 -E_coul = 27098.5763 E_long = -31737.6420 Press = 308.4406 -Volume = 10934.3812 -SHAKE stats (type/ave/delta) on step 1460000 - 2 0.957067 6.95348e-06 - 2 104.52 0.000449485 ----------------- Step 1460000 ----- CPU = 13931.6727 (sec) ---------------- -TotEng = -3276.5457 KinEng = 664.9279 Temp = 308.1071 -PotEng = -3941.4736 E_bond = 1.7731 E_angle = 2.5560 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.6263 -E_coul = 26979.7734 E_long = -31736.2024 Press = 839.2719 -Volume = 11140.1905 -SHAKE stats (type/ave/delta) on step 1465000 - 2 0.956944 8.66511e-06 - 2 104.52 0.000789584 ----------------- Step 1465000 ----- CPU = 13979.6560 (sec) ---------------- -TotEng = -3276.8810 KinEng = 678.4614 Temp = 314.3781 -PotEng = -3955.3424 E_bond = 0.8181 E_angle = 2.3730 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.0840 -E_coul = 27061.3906 E_long = -31736.0081 Press = -363.7728 -Volume = 10926.1715 -SHAKE stats (type/ave/delta) on step 1470000 - 2 0.956962 8.08353e-06 - 2 104.52 0.000529044 ----------------- Step 1470000 ----- CPU = 14027.9788 (sec) ---------------- -TotEng = -3355.4384 KinEng = 623.6510 Temp = 288.9806 -PotEng = -3979.0894 E_bond = 0.0715 E_angle = 1.5256 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7624 -E_coul = 26980.9738 E_long = -31737.4227 Press = 1001.0570 -Volume = 10622.5121 -SHAKE stats (type/ave/delta) on step 1475000 - 2 0.957063 6.53615e-06 - 2 104.52 0.000428598 ----------------- Step 1475000 ----- CPU = 14076.2820 (sec) ---------------- -TotEng = -3290.1415 KinEng = 634.6356 Temp = 294.0706 -PotEng = -3924.7771 E_bond = 0.3768 E_angle = 0.9459 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8138 -E_coul = 27065.5858 E_long = -31736.4995 Press = -98.4177 -Volume = 11167.8904 -SHAKE stats (type/ave/delta) on step 1480000 - 2 0.957047 6.04613e-06 - 2 104.52 0.00049924 ----------------- Step 1480000 ----- CPU = 14124.9657 (sec) ---------------- -TotEng = -3354.7501 KinEng = 617.5678 Temp = 286.1619 -PotEng = -3972.3180 E_bond = 1.3282 E_angle = 1.2778 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4366 -E_coul = 27018.8571 E_long = -31737.2177 Press = -288.6305 -Volume = 11089.4850 -SHAKE stats (type/ave/delta) on step 1485000 - 2 0.957056 9.43791e-06 - 2 104.52 0.000861878 ----------------- Step 1485000 ----- CPU = 14173.6323 (sec) ---------------- -TotEng = -3259.4198 KinEng = 685.6959 Temp = 317.7303 -PotEng = -3945.1157 E_bond = 0.0427 E_angle = 1.2590 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0988 -E_coul = 27035.9992 E_long = -31738.5155 Press = 49.8824 -Volume = 11147.4149 -SHAKE stats (type/ave/delta) on step 1490000 - 2 0.957 1.32093e-05 - 2 104.52 0.000948274 ----------------- Step 1490000 ----- CPU = 14221.6115 (sec) ---------------- -TotEng = -3216.0892 KinEng = 684.1865 Temp = 317.0309 -PotEng = -3900.2757 E_bond = 0.0219 E_angle = 0.6400 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.4616 -E_coul = 27120.4714 E_long = -31735.8705 Press = 106.3556 -Volume = 10936.5110 -SHAKE stats (type/ave/delta) on step 1495000 - 2 0.957029 4.57632e-06 - 2 104.52 0.000493848 ----------------- Step 1495000 ----- CPU = 14269.6624 (sec) ---------------- -TotEng = -3347.8270 KinEng = 660.0742 Temp = 305.8580 -PotEng = -4007.9013 E_bond = 0.3055 E_angle = 2.4395 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7329 -E_coul = 27013.2940 E_long = -31738.6731 Press = -1098.3589 -Volume = 11144.3477 -SHAKE stats (type/ave/delta) on step 1500000 - 2 0.957003 5.15996e-06 - 2 104.52 0.00041284 ----------------- Step 1500000 ----- CPU = 14317.5232 (sec) ---------------- -TotEng = -3332.0196 KinEng = 651.9249 Temp = 302.0819 -PotEng = -3983.9446 E_bond = 0.3678 E_angle = 1.1966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2871 -E_coul = 26969.3403 E_long = -31735.1364 Press = 883.5411 -Volume = 10797.8785 -SHAKE stats (type/ave/delta) on step 1505000 - 2 0.957036 6.42507e-06 - 2 104.52 0.000544076 ----------------- Step 1505000 ----- CPU = 14363.0084 (sec) ---------------- -TotEng = -3297.8152 KinEng = 626.8610 Temp = 290.4680 -PotEng = -3924.6762 E_bond = 0.2248 E_angle = 2.3727 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8395 -E_coul = 27065.9004 E_long = -31735.0136 Press = -108.8672 -Volume = 11257.2874 -SHAKE stats (type/ave/delta) on step 1510000 - 2 0.956979 1.04601e-05 - 2 104.52 0.00096112 ----------------- Step 1510000 ----- CPU = 14409.9112 (sec) ---------------- -TotEng = -3288.1342 KinEng = 655.7745 Temp = 303.8657 -PotEng = -3943.9087 E_bond = 0.9886 E_angle = 1.2301 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.3033 -E_coul = 27084.1785 E_long = -31738.6092 Press = -561.9853 -Volume = 10941.7039 -SHAKE stats (type/ave/delta) on step 1515000 - 2 0.95704 4.91128e-06 - 2 104.52 0.000483904 ----------------- Step 1515000 ----- CPU = 14456.2332 (sec) ---------------- -TotEng = -3311.4102 KinEng = 639.5723 Temp = 296.3581 -PotEng = -3950.9825 E_bond = 0.1845 E_angle = 1.8949 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.5179 -E_coul = 27045.7798 E_long = -31737.3595 Press = -276.1184 -Volume = 11175.2646 -SHAKE stats (type/ave/delta) on step 1520000 - 2 0.95696 9.30526e-06 - 2 104.52 0.000758192 ----------------- Step 1520000 ----- CPU = 14503.4296 (sec) ---------------- -TotEng = -3306.4094 KinEng = 636.8786 Temp = 295.1099 -PotEng = -3943.2881 E_bond = 0.0636 E_angle = 2.9096 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.8819 -E_coul = 27086.0304 E_long = -31737.1735 Press = -620.9091 -Volume = 10960.2307 -SHAKE stats (type/ave/delta) on step 1525000 - 2 0.957019 4.51423e-06 - 2 104.52 0.000425206 ----------------- Step 1525000 ----- CPU = 14549.5159 (sec) ---------------- -TotEng = -3262.5733 KinEng = 681.7496 Temp = 315.9017 -PotEng = -3944.3228 E_bond = 0.7487 E_angle = 2.9774 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8184 -E_coul = 27067.5281 E_long = -31739.3953 Press = -187.4467 -Volume = 10919.3370 -SHAKE stats (type/ave/delta) on step 1530000 - 2 0.95701 6.27054e-06 - 2 104.52 0.000517073 ----------------- Step 1530000 ----- CPU = 14596.6209 (sec) ---------------- -TotEng = -3238.1076 KinEng = 668.9729 Temp = 309.9814 -PotEng = -3907.0804 E_bond = 1.7258 E_angle = 1.4754 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9607 -E_coul = 27124.9309 E_long = -31735.1732 Press = -453.3267 -Volume = 10982.8301 -SHAKE stats (type/ave/delta) on step 1535000 - 2 0.957003 7.03012e-06 - 2 104.52 0.000579283 ----------------- Step 1535000 ----- CPU = 14644.4397 (sec) ---------------- -TotEng = -3370.9415 KinEng = 601.4332 Temp = 278.6856 -PotEng = -3972.3747 E_bond = 0.5022 E_angle = 5.1483 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.2954 -E_coul = 27009.8583 E_long = -31737.1788 Press = -69.0476 -Volume = 10845.9989 -SHAKE stats (type/ave/delta) on step 1540000 - 2 0.957006 1.28218e-05 - 2 104.52 0.000987519 ----------------- Step 1540000 ----- CPU = 14693.0617 (sec) ---------------- -TotEng = -3272.9019 KinEng = 664.6055 Temp = 307.9577 -PotEng = -3937.5074 E_bond = 2.8821 E_angle = 3.3268 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.4613 -E_coul = 27098.3655 E_long = -31735.5431 Press = -844.4310 -Volume = 11126.4584 -SHAKE stats (type/ave/delta) on step 1545000 - 2 0.957036 4.61444e-06 - 2 104.52 0.000365539 ----------------- Step 1545000 ----- CPU = 14741.2404 (sec) ---------------- -TotEng = -3210.0512 KinEng = 660.2462 Temp = 305.9377 -PotEng = -3870.2974 E_bond = 0.2511 E_angle = 3.2246 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.1569 -E_coul = 27185.0406 E_long = -31735.9707 Press = -794.2839 -Volume = 11129.4600 -SHAKE stats (type/ave/delta) on step 1550000 - 2 0.956987 5.44024e-06 - 2 104.52 0.000439955 ----------------- Step 1550000 ----- CPU = 14789.4370 (sec) ---------------- -TotEng = -3327.9315 KinEng = 648.3330 Temp = 300.4175 -PotEng = -3976.2645 E_bond = 0.6730 E_angle = 1.6676 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8314 -E_coul = 27005.3308 E_long = -31736.7674 Press = 245.9373 -Volume = 10789.6600 -SHAKE stats (type/ave/delta) on step 1555000 - 2 0.957016 7.15724e-06 - 2 104.52 0.000484941 ----------------- Step 1555000 ----- CPU = 14837.7165 (sec) ---------------- -TotEng = -3311.9871 KinEng = 660.5891 Temp = 306.0966 -PotEng = -3972.5761 E_bond = 0.7228 E_angle = 4.9183 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.2436 -E_coul = 27038.2337 E_long = -31736.6946 Press = -1029.4436 -Volume = 11092.7818 -SHAKE stats (type/ave/delta) on step 1560000 - 2 0.956903 9.43674e-06 - 2 104.52 0.00144853 ----------------- Step 1560000 ----- CPU = 14885.8670 (sec) ---------------- -TotEng = -3258.7214 KinEng = 630.1454 Temp = 291.9899 -PotEng = -3888.8668 E_bond = 1.7853 E_angle = 2.6046 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2706 -E_coul = 27101.2651 E_long = -31732.7924 Press = 615.4499 -Volume = 10871.3895 -SHAKE stats (type/ave/delta) on step 1565000 - 2 0.95697 6.23404e-06 - 2 104.52 0.00048253 ----------------- Step 1565000 ----- CPU = 14934.6832 (sec) ---------------- -TotEng = -3273.5599 KinEng = 644.8659 Temp = 298.8110 -PotEng = -3918.4257 E_bond = 1.7031 E_angle = 1.0506 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7764 -E_coul = 27100.3944 E_long = -31737.3502 Press = -7.2033 -Volume = 10910.3340 -SHAKE stats (type/ave/delta) on step 1570000 - 2 0.956976 9.47243e-06 - 2 104.52 0.000631488 ----------------- Step 1570000 ----- CPU = 14982.8279 (sec) ---------------- -TotEng = -3367.3257 KinEng = 608.9357 Temp = 282.1620 -PotEng = -3976.2614 E_bond = 1.6731 E_angle = 2.0397 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6627 -E_coul = 27001.0723 E_long = -31739.7093 Press = 441.3890 -Volume = 11038.8801 -SHAKE stats (type/ave/delta) on step 1575000 - 2 0.956997 6.90949e-06 - 2 104.52 0.000604998 ----------------- Step 1575000 ----- CPU = 15030.3153 (sec) ---------------- -TotEng = -3357.3085 KinEng = 625.0602 Temp = 289.6336 -PotEng = -3982.3687 E_bond = 0.9787 E_angle = 3.9286 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.9821 -E_coul = 26945.0418 E_long = -31737.2999 Press = 1530.5181 -Volume = 10634.0819 -SHAKE stats (type/ave/delta) on step 1580000 - 2 0.957025 5.63713e-06 - 2 104.52 0.000481769 ----------------- Step 1580000 ----- CPU = 15078.1802 (sec) ---------------- -TotEng = -3265.1869 KinEng = 652.5947 Temp = 302.3923 -PotEng = -3917.7816 E_bond = 0.5940 E_angle = 1.7917 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.0152 -E_coul = 27099.3484 E_long = -31735.5309 Press = -590.6812 -Volume = 11223.1426 -SHAKE stats (type/ave/delta) on step 1585000 - 2 0.956976 1.89102e-05 - 2 104.52 0.00258353 ----------------- Step 1585000 ----- CPU = 15125.6506 (sec) ---------------- -TotEng = -3329.6589 KinEng = 633.4112 Temp = 293.5032 -PotEng = -3963.0701 E_bond = 0.9646 E_angle = 0.8059 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5742 -E_coul = 26988.1044 E_long = -31732.5193 Press = 781.2038 -Volume = 10774.0860 -SHAKE stats (type/ave/delta) on step 1590000 - 2 0.956993 5.95557e-06 - 2 104.52 0.000589636 ----------------- Step 1590000 ----- CPU = 15173.9140 (sec) ---------------- -TotEng = -3276.9579 KinEng = 626.5242 Temp = 290.3120 -PotEng = -3903.4821 E_bond = 0.7490 E_angle = 1.6998 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9726 -E_coul = 27094.9215 E_long = -31736.8251 Press = -6.2058 -Volume = 10954.2033 -SHAKE stats (type/ave/delta) on step 1595000 - 2 0.956964 5.73787e-06 - 2 104.52 0.000523415 ----------------- Step 1595000 ----- CPU = 15222.2444 (sec) ---------------- -TotEng = -3316.5940 KinEng = 617.6906 Temp = 286.2188 -PotEng = -3934.2845 E_bond = 1.8206 E_angle = 2.2101 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1255 -E_coul = 27047.6460 E_long = -31735.0867 Press = -306.7136 -Volume = 11153.6541 -SHAKE stats (type/ave/delta) on step 1600000 - 2 0.956967 1.0783e-05 - 2 104.52 0.0011872 ----------------- Step 1600000 ----- CPU = 15270.7417 (sec) ---------------- -TotEng = -3321.8974 KinEng = 635.8317 Temp = 294.6248 -PotEng = -3957.7291 E_bond = 1.1984 E_angle = 1.5388 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7244 -E_coul = 27040.3585 E_long = -31737.5492 Press = -367.9571 -Volume = 11072.0449 -SHAKE stats (type/ave/delta) on step 1605000 - 2 0.957027 1.10982e-05 - 2 104.52 0.000635358 ----------------- Step 1605000 ----- CPU = 15319.2050 (sec) ---------------- -TotEng = -3289.2950 KinEng = 632.7880 Temp = 293.2145 -PotEng = -3922.0831 E_bond = 0.9189 E_angle = 3.1540 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.9247 -E_coul = 27099.8588 E_long = -31734.9394 Press = -499.4994 -Volume = 10974.1569 -SHAKE stats (type/ave/delta) on step 1610000 - 2 0.957002 1.35969e-05 - 2 104.52 0.000885895 ----------------- Step 1610000 ----- CPU = 15367.3015 (sec) ---------------- -TotEng = -3299.5506 KinEng = 645.4559 Temp = 299.0844 -PotEng = -3945.0065 E_bond = 0.1080 E_angle = 1.1688 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9613 -E_coul = 27045.4209 E_long = -31734.6655 Press = 109.2473 -Volume = 11062.0040 -SHAKE stats (type/ave/delta) on step 1615000 - 2 0.956964 4.7381e-06 - 2 104.52 0.000432508 ----------------- Step 1615000 ----- CPU = 15415.4674 (sec) ---------------- -TotEng = -3337.9463 KinEng = 648.5613 Temp = 300.5233 -PotEng = -3986.5075 E_bond = 2.7840 E_angle = 2.8494 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1166 -E_coul = 26984.1563 E_long = -31736.4139 Press = 127.3283 -Volume = 11008.8862 -SHAKE stats (type/ave/delta) on step 1620000 - 2 0.957013 6.79509e-06 - 2 104.52 0.000604846 ----------------- Step 1620000 ----- CPU = 15463.8733 (sec) ---------------- -TotEng = -3329.2974 KinEng = 631.0739 Temp = 292.4202 -PotEng = -3960.3712 E_bond = 0.7552 E_angle = 3.1276 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.1551 -E_coul = 26978.2596 E_long = -31737.6688 Press = 649.1432 -Volume = 11049.3855 -SHAKE stats (type/ave/delta) on step 1625000 - 2 0.957043 4.90652e-06 - 2 104.52 0.000406735 ----------------- Step 1625000 ----- CPU = 15511.8948 (sec) ---------------- -TotEng = -3281.3302 KinEng = 648.1112 Temp = 300.3148 -PotEng = -3929.4415 E_bond = 1.3094 E_angle = 1.1514 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4018 -E_coul = 27068.5422 E_long = -31738.8464 Press = 258.9615 -Volume = 10950.6677 -SHAKE stats (type/ave/delta) on step 1630000 - 2 0.956967 4.55965e-06 - 2 104.52 0.000419589 ----------------- Step 1630000 ----- CPU = 15557.3580 (sec) ---------------- -TotEng = -3304.0042 KinEng = 640.0843 Temp = 296.5953 -PotEng = -3944.0885 E_bond = 1.5850 E_angle = 0.5161 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7611 -E_coul = 27062.6683 E_long = -31736.6189 Press = 443.6710 -Volume = 10639.1043 -SHAKE stats (type/ave/delta) on step 1635000 - 2 0.956945 6.73778e-06 - 2 104.52 0.000429679 ----------------- Step 1635000 ----- CPU = 15603.1656 (sec) ---------------- -TotEng = -3316.9423 KinEng = 656.2882 Temp = 304.1037 -PotEng = -3973.2306 E_bond = 1.2560 E_angle = 0.6905 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.1395 -E_coul = 26967.2473 E_long = -31738.5639 Press = 1051.5869 -Volume = 10993.0348 -SHAKE stats (type/ave/delta) on step 1640000 - 2 0.957022 5.07272e-06 - 2 104.52 0.000418465 ----------------- Step 1640000 ----- CPU = 15649.5037 (sec) ---------------- -TotEng = -3292.6049 KinEng = 650.1881 Temp = 301.2771 -PotEng = -3942.7930 E_bond = 0.0565 E_angle = 1.0175 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.9880 -E_coul = 27023.6828 E_long = -31736.5378 Press = 600.9702 -Volume = 11003.1796 -SHAKE stats (type/ave/delta) on step 1645000 - 2 0.957015 6.27645e-06 - 2 104.52 0.000476858 ----------------- Step 1645000 ----- CPU = 15695.0967 (sec) ---------------- -TotEng = -3341.9343 KinEng = 612.1498 Temp = 283.6514 -PotEng = -3954.0842 E_bond = 1.8106 E_angle = 1.5146 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.3848 -E_coul = 27128.3112 E_long = -31738.1053 Press = -1984.8401 -Volume = 10956.8496 -SHAKE stats (type/ave/delta) on step 1650000 - 2 0.956937 7.33041e-06 - 2 104.52 0.000561999 ----------------- Step 1650000 ----- CPU = 15740.8029 (sec) ---------------- -TotEng = -3338.2772 KinEng = 614.9612 Temp = 284.9540 -PotEng = -3953.2383 E_bond = 2.8766 E_angle = 0.8925 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0554 -E_coul = 27044.2653 E_long = -31737.3281 Press = -234.7392 -Volume = 11132.1294 -SHAKE stats (type/ave/delta) on step 1655000 - 2 0.956972 9.07529e-06 - 2 104.52 0.000901936 ----------------- Step 1655000 ----- CPU = 15788.9135 (sec) ---------------- -TotEng = -3336.2215 KinEng = 653.4044 Temp = 302.7675 -PotEng = -3989.6259 E_bond = 1.8312 E_angle = 1.4055 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.0759 -E_coul = 26957.0307 E_long = -31739.9691 Press = 687.7061 -Volume = 10927.7295 -SHAKE stats (type/ave/delta) on step 1660000 - 2 0.956997 5.61722e-06 - 2 104.52 0.000781822 ----------------- Step 1660000 ----- CPU = 15837.0728 (sec) ---------------- -TotEng = -3251.9392 KinEng = 680.7976 Temp = 315.4606 -PotEng = -3932.7368 E_bond = 0.9250 E_angle = 1.9368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4234 -E_coul = 27099.7427 E_long = -31738.7647 Press = -810.8406 -Volume = 11132.3104 -SHAKE stats (type/ave/delta) on step 1665000 - 2 0.956928 5.08238e-06 - 2 104.52 0.000447197 ----------------- Step 1665000 ----- CPU = 15886.0733 (sec) ---------------- -TotEng = -3385.8965 KinEng = 635.5609 Temp = 294.4993 -PotEng = -4021.4574 E_bond = 0.5458 E_angle = 0.8047 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.6214 -E_coul = 26910.5339 E_long = -31737.9633 Press = 602.9725 -Volume = 10912.2110 -SHAKE stats (type/ave/delta) on step 1670000 - 2 0.956984 7.01846e-06 - 2 104.52 0.000556973 ----------------- Step 1670000 ----- CPU = 15934.2754 (sec) ---------------- -TotEng = -3249.6990 KinEng = 682.3737 Temp = 316.1909 -PotEng = -3932.0727 E_bond = 2.7122 E_angle = 1.5444 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1459 -E_coul = 27037.4277 E_long = -31737.9030 Press = 559.9555 -Volume = 10998.7222 -SHAKE stats (type/ave/delta) on step 1675000 - 2 0.957006 7.97234e-06 - 2 104.52 0.000474158 ----------------- Step 1675000 ----- CPU = 15982.2346 (sec) ---------------- -TotEng = -3228.8709 KinEng = 684.3227 Temp = 317.0940 -PotEng = -3913.1935 E_bond = 1.7010 E_angle = 0.6562 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.0991 -E_coul = 27109.6415 E_long = -31739.2912 Press = 215.3868 -Volume = 10784.1166 -SHAKE stats (type/ave/delta) on step 1680000 - 2 0.956938 4.75917e-06 - 2 104.52 0.000380895 ----------------- Step 1680000 ----- CPU = 16030.2905 (sec) ---------------- -TotEng = -3348.5725 KinEng = 667.0860 Temp = 309.1071 -PotEng = -4015.6585 E_bond = 2.0552 E_angle = 0.7593 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2126 -E_coul = 27009.7874 E_long = -31737.4731 Press = -1509.6655 -Volume = 11197.9938 -SHAKE stats (type/ave/delta) on step 1685000 - 2 0.957032 5.25333e-06 - 2 104.52 0.000558172 ----------------- Step 1685000 ----- CPU = 16078.9989 (sec) ---------------- -TotEng = -3293.0291 KinEng = 642.0060 Temp = 297.4858 -PotEng = -3935.0350 E_bond = 2.2406 E_angle = 1.1382 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6864 -E_coul = 27068.3073 E_long = -31736.4075 Press = -264.2205 -Volume = 11013.0715 -SHAKE stats (type/ave/delta) on step 1690000 - 2 0.956973 1.38786e-05 - 2 104.52 0.00154613 ----------------- Step 1690000 ----- CPU = 16126.7687 (sec) ---------------- -TotEng = -3316.6187 KinEng = 657.0205 Temp = 304.4430 -PotEng = -3973.6392 E_bond = 1.2391 E_angle = 1.9291 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5764 -E_coul = 27019.7104 E_long = -31737.0942 Press = -442.5312 -Volume = 11048.6834 -SHAKE stats (type/ave/delta) on step 1695000 - 2 0.956977 4.75239e-06 - 2 104.52 0.000364964 ----------------- Step 1695000 ----- CPU = 16174.7344 (sec) ---------------- -TotEng = -3282.6196 KinEng = 647.3000 Temp = 299.9389 -PotEng = -3929.9195 E_bond = 2.9260 E_angle = 3.6763 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2422 -E_coul = 27035.5967 E_long = -31735.3607 Press = 641.5610 -Volume = 11004.9708 -SHAKE stats (type/ave/delta) on step 1700000 - 2 0.95703 8.29275e-06 - 2 104.52 0.000736529 ----------------- Step 1700000 ----- CPU = 16223.1488 (sec) ---------------- -TotEng = -3315.3869 KinEng = 621.7152 Temp = 288.0836 -PotEng = -3937.1021 E_bond = 3.8213 E_angle = 0.4495 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1035 -E_coul = 27036.0348 E_long = -31736.5112 Press = -32.8495 -Volume = 11140.9287 -SHAKE stats (type/ave/delta) on step 1705000 - 2 0.957023 1.03742e-05 - 2 104.52 0.000485554 ----------------- Step 1705000 ----- CPU = 16270.7531 (sec) ---------------- -TotEng = -3303.7282 KinEng = 630.9309 Temp = 292.3539 -PotEng = -3934.6592 E_bond = 3.4588 E_angle = 1.3098 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.3277 -E_coul = 27099.8165 E_long = -31737.5720 Press = -576.4473 -Volume = 11065.5577 -SHAKE stats (type/ave/delta) on step 1710000 - 2 0.956984 5.32703e-06 - 2 104.52 0.000412609 ----------------- Step 1710000 ----- CPU = 16318.8291 (sec) ---------------- -TotEng = -3294.8852 KinEng = 637.0964 Temp = 295.2108 -PotEng = -3931.9816 E_bond = 2.0283 E_angle = 1.3787 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.1215 -E_coul = 27086.4407 E_long = -31735.9508 Press = -231.6832 -Volume = 10866.9458 -SHAKE stats (type/ave/delta) on step 1715000 - 2 0.956937 4.87183e-06 - 2 104.52 0.000428602 ----------------- Step 1715000 ----- CPU = 16366.6964 (sec) ---------------- -TotEng = -3251.0116 KinEng = 665.9908 Temp = 308.5996 -PotEng = -3917.0023 E_bond = 0.4554 E_angle = 1.4649 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0604 -E_coul = 27096.4490 E_long = -31737.4320 Press = -39.0768 -Volume = 10984.6306 -SHAKE stats (type/ave/delta) on step 1720000 - 2 0.957007 5.33972e-06 - 2 104.52 0.00047366 ----------------- Step 1720000 ----- CPU = 16413.9824 (sec) ---------------- -TotEng = -3328.9486 KinEng = 655.4154 Temp = 303.6993 -PotEng = -3984.3640 E_bond = 0.4776 E_angle = 0.2960 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6093 -E_coul = 27032.0240 E_long = -31739.7710 Press = -562.8203 -Volume = 10896.1122 -SHAKE stats (type/ave/delta) on step 1725000 - 2 0.957016 8.51658e-06 - 2 104.52 0.000542227 ----------------- Step 1725000 ----- CPU = 16462.1796 (sec) ---------------- -TotEng = -3249.0950 KinEng = 647.1339 Temp = 299.8619 -PotEng = -3896.2289 E_bond = 1.1878 E_angle = 0.4523 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3706 -E_coul = 27125.9050 E_long = -31739.1446 Press = -175.0795 -Volume = 10980.7116 -SHAKE stats (type/ave/delta) on step 1730000 - 2 0.956961 9.1399e-06 - 2 104.52 0.000670912 ----------------- Step 1730000 ----- CPU = 16510.4095 (sec) ---------------- -TotEng = -3333.1816 KinEng = 637.4127 Temp = 295.3574 -PotEng = -3970.5943 E_bond = 0.7201 E_angle = 0.8543 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6603 -E_coul = 27006.9373 E_long = -31736.7662 Press = 53.2362 -Volume = 10966.1398 -SHAKE stats (type/ave/delta) on step 1735000 - 2 0.956999 5.62492e-06 - 2 104.52 0.000444988 ----------------- Step 1735000 ----- CPU = 16559.9227 (sec) ---------------- -TotEng = -3248.0887 KinEng = 657.8599 Temp = 304.8320 -PotEng = -3905.9486 E_bond = 0.5788 E_angle = 0.5189 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.1426 -E_coul = 27152.1055 E_long = -31737.2943 Press = -861.7507 -Volume = 10932.0429 -SHAKE stats (type/ave/delta) on step 1740000 - 2 0.957037 4.84127e-06 - 2 104.52 0.000442592 ----------------- Step 1740000 ----- CPU = 16608.6604 (sec) ---------------- -TotEng = -3253.3672 KinEng = 641.5434 Temp = 297.2715 -PotEng = -3894.9106 E_bond = 1.0345 E_angle = 1.7651 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9616 -E_coul = 27150.1108 E_long = -31738.7826 Press = -393.8146 -Volume = 10862.4407 -SHAKE stats (type/ave/delta) on step 1745000 - 2 0.957005 8.92616e-06 - 2 104.52 0.000900265 ----------------- Step 1745000 ----- CPU = 16656.6113 (sec) ---------------- -TotEng = -3324.9191 KinEng = 614.7187 Temp = 284.8417 -PotEng = -3939.6378 E_bond = 1.1104 E_angle = 2.3925 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2753 -E_coul = 27035.6964 E_long = -31738.1124 Press = 580.1652 -Volume = 10782.4719 -SHAKE stats (type/ave/delta) on step 1750000 - 2 0.957009 4.48207e-06 - 2 104.52 0.0004101 ----------------- Step 1750000 ----- CPU = 16704.8561 (sec) ---------------- -TotEng = -3294.3613 KinEng = 638.4990 Temp = 295.8608 -PotEng = -3932.8603 E_bond = 1.1601 E_angle = 4.2040 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9824 -E_coul = 27067.3863 E_long = -31734.5931 Press = -258.8826 -Volume = 11101.7524 -SHAKE stats (type/ave/delta) on step 1755000 - 2 0.957061 8.15186e-06 - 2 104.52 0.000655715 ----------------- Step 1755000 ----- CPU = 16750.4031 (sec) ---------------- -TotEng = -3208.6172 KinEng = 652.1765 Temp = 302.1985 -PotEng = -3860.7937 E_bond = 0.9047 E_angle = 2.0702 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.7521 -E_coul = 27182.9687 E_long = -31735.4894 Press = -603.7459 -Volume = 11131.7482 -SHAKE stats (type/ave/delta) on step 1760000 - 2 0.957042 5.52322e-06 - 2 104.52 0.000393878 ----------------- Step 1760000 ----- CPU = 16797.0703 (sec) ---------------- -TotEng = -3330.8147 KinEng = 623.4775 Temp = 288.9003 -PotEng = -3954.2922 E_bond = 0.6344 E_angle = 2.2195 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7195 -E_coul = 27020.4823 E_long = -31735.3478 Press = 858.5604 -Volume = 10648.2618 -SHAKE stats (type/ave/delta) on step 1765000 - 2 0.957008 5.88549e-06 - 2 104.52 0.000577457 ----------------- Step 1765000 ----- CPU = 16843.1211 (sec) ---------------- -TotEng = -3297.7730 KinEng = 641.7639 Temp = 297.3736 -PotEng = -3939.5369 E_bond = 1.3918 E_angle = 2.3098 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.0247 -E_coul = 26969.8353 E_long = -31734.0985 Press = 1300.5244 -Volume = 11139.9642 -SHAKE stats (type/ave/delta) on step 1770000 - 2 0.956997 5.63067e-06 - 2 104.52 0.000516422 ----------------- Step 1770000 ----- CPU = 16887.3766 (sec) ---------------- -TotEng = -3306.2721 KinEng = 632.7746 Temp = 293.2082 -PotEng = -3939.0466 E_bond = 0.7999 E_angle = 0.4666 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.9591 -E_coul = 27103.5901 E_long = -31737.8624 Press = -934.4849 -Volume = 11229.0782 -SHAKE stats (type/ave/delta) on step 1775000 - 2 0.957008 1.30721e-05 - 2 104.52 0.000728545 ----------------- Step 1775000 ----- CPU = 16930.8307 (sec) ---------------- -TotEng = -3299.7738 KinEng = 652.9927 Temp = 302.5767 -PotEng = -3952.7665 E_bond = 1.1442 E_angle = 1.0585 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5996 -E_coul = 27034.2469 E_long = -31737.8157 Press = 155.4287 -Volume = 10940.9096 -SHAKE stats (type/ave/delta) on step 1780000 - 2 0.957052 5.12079e-06 - 2 104.52 0.000489961 ----------------- Step 1780000 ----- CPU = 16977.2833 (sec) ---------------- -TotEng = -3334.0401 KinEng = 629.0783 Temp = 291.4955 -PotEng = -3963.1184 E_bond = 1.0971 E_angle = 0.7422 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8777 -E_coul = 26993.9302 E_long = -31739.7657 Press = 627.0998 -Volume = 11065.5922 -SHAKE stats (type/ave/delta) on step 1785000 - 2 0.95703 1.01247e-05 - 2 104.52 0.00110197 ----------------- Step 1785000 ----- CPU = 17024.2079 (sec) ---------------- -TotEng = -3268.2687 KinEng = 648.4335 Temp = 300.4641 -PotEng = -3916.7023 E_bond = 0.8788 E_angle = 0.4020 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.1145 -E_coul = 27128.3985 E_long = -31736.4961 Press = -602.2326 -Volume = 11026.5487 -SHAKE stats (type/ave/delta) on step 1790000 - 2 0.956999 1.71471e-05 - 2 104.52 0.00134014 ----------------- Step 1790000 ----- CPU = 17071.3150 (sec) ---------------- -TotEng = -3271.9441 KinEng = 649.4105 Temp = 300.9168 -PotEng = -3921.3546 E_bond = 0.6489 E_angle = 0.6422 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5250 -E_coul = 27066.0299 E_long = -31736.2006 Press = 195.8166 -Volume = 11015.5383 -SHAKE stats (type/ave/delta) on step 1795000 - 2 0.956991 7.36077e-06 - 2 104.52 0.000858324 ----------------- Step 1795000 ----- CPU = 17119.1112 (sec) ---------------- -TotEng = -3276.5782 KinEng = 642.8745 Temp = 297.8882 -PotEng = -3919.4527 E_bond = 0.7846 E_angle = 1.2278 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.0250 -E_coul = 27126.7365 E_long = -31736.2267 Press = -419.9070 -Volume = 10814.9297 -SHAKE stats (type/ave/delta) on step 1800000 - 2 0.957013 7.83633e-06 - 2 104.52 0.000615347 ----------------- Step 1800000 ----- CPU = 17165.8301 (sec) ---------------- -TotEng = -3294.1251 KinEng = 641.5546 Temp = 297.2766 -PotEng = -3935.6797 E_bond = 1.2994 E_angle = 0.9763 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8829 -E_coul = 27056.5657 E_long = -31736.4040 Press = 273.2838 -Volume = 10915.7875 -SHAKE stats (type/ave/delta) on step 1805000 - 2 0.957078 1.73766e-05 - 2 104.52 0.00142302 ----------------- Step 1805000 ----- CPU = 17213.0602 (sec) ---------------- -TotEng = -3245.4740 KinEng = 672.8447 Temp = 311.7755 -PotEng = -3918.3187 E_bond = 1.1446 E_angle = 1.2507 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0414 -E_coul = 27084.5350 E_long = -31736.2904 Press = -0.5234 -Volume = 11053.9931 -SHAKE stats (type/ave/delta) on step 1810000 - 2 0.957023 4.81195e-06 - 2 104.52 0.000448163 ----------------- Step 1810000 ----- CPU = 17259.8958 (sec) ---------------- -TotEng = -3293.3350 KinEng = 675.9787 Temp = 313.2277 -PotEng = -3969.3137 E_bond = 1.6329 E_angle = 1.8763 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2795 -E_coul = 27046.7499 E_long = -31736.8523 Press = -141.9181 -Volume = 10760.1549 -SHAKE stats (type/ave/delta) on step 1815000 - 2 0.956948 9.02247e-06 - 2 104.52 0.000863961 ----------------- Step 1815000 ----- CPU = 17306.5099 (sec) ---------------- -TotEng = -3333.7414 KinEng = 637.1420 Temp = 295.2319 -PotEng = -3970.8834 E_bond = 0.3092 E_angle = 4.6374 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7623 -E_coul = 27075.2320 E_long = -31736.8242 Press = -1317.7367 -Volume = 10840.0922 -SHAKE stats (type/ave/delta) on step 1820000 - 2 0.95696 7.16269e-06 - 2 104.52 0.000788439 ----------------- Step 1820000 ----- CPU = 17353.5675 (sec) ---------------- -TotEng = -3336.9215 KinEng = 644.9584 Temp = 298.8538 -PotEng = -3981.8799 E_bond = 2.6366 E_angle = 1.1463 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5328 -E_coul = 27004.2849 E_long = -31738.4805 Press = 308.2947 -Volume = 10815.3377 -SHAKE stats (type/ave/delta) on step 1825000 - 2 0.957 5.48962e-06 - 2 104.52 0.000404879 ----------------- Step 1825000 ----- CPU = 17402.3460 (sec) ---------------- -TotEng = -3303.5278 KinEng = 628.0178 Temp = 291.0041 -PotEng = -3931.5456 E_bond = 0.9585 E_angle = 4.0375 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3253 -E_coul = 27083.1149 E_long = -31738.9818 Press = -428.7272 -Volume = 10895.7381 -SHAKE stats (type/ave/delta) on step 1830000 - 2 0.957009 7.99228e-06 - 2 104.52 0.000503309 ----------------- Step 1830000 ----- CPU = 17450.7504 (sec) ---------------- -TotEng = -3287.1961 KinEng = 633.5809 Temp = 293.5818 -PotEng = -3920.7770 E_bond = 1.5339 E_angle = 3.4434 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.2019 -E_coul = 27156.7959 E_long = -31734.7521 Press = -1475.7429 -Volume = 10849.9248 -SHAKE stats (type/ave/delta) on step 1835000 - 2 0.957042 5.88317e-06 - 2 104.52 0.000508966 ----------------- Step 1835000 ----- CPU = 17498.9376 (sec) ---------------- -TotEng = -3274.4192 KinEng = 691.1193 Temp = 320.2434 -PotEng = -3965.5385 E_bond = 0.9019 E_angle = 1.6179 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0811 -E_coul = 26999.7360 E_long = -31737.8753 Press = 438.2655 -Volume = 11020.3809 -SHAKE stats (type/ave/delta) on step 1840000 - 2 0.956974 8.643e-06 - 2 104.52 0.000531554 ----------------- Step 1840000 ----- CPU = 17546.5030 (sec) ---------------- -TotEng = -3307.5453 KinEng = 635.9209 Temp = 294.6661 -PotEng = -3943.4662 E_bond = 2.4841 E_angle = 2.2271 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6697 -E_coul = 27030.2576 E_long = -31737.1047 Press = 612.1552 -Volume = 10833.4780 -SHAKE stats (type/ave/delta) on step 1845000 - 2 0.956948 5.17103e-06 - 2 104.52 0.000408615 ----------------- Step 1845000 ----- CPU = 17594.6604 (sec) ---------------- -TotEng = -3246.3617 KinEng = 653.7057 Temp = 302.9071 -PotEng = -3900.0675 E_bond = 1.4313 E_angle = 4.5167 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 656.7115 -E_coul = 27175.9251 E_long = -31738.6520 Press = -1427.1110 -Volume = 11135.8353 -SHAKE stats (type/ave/delta) on step 1850000 - 2 0.956963 1.0239e-05 - 2 104.52 0.000685449 ----------------- Step 1850000 ----- CPU = 17642.7636 (sec) ---------------- -TotEng = -3329.8404 KinEng = 655.6435 Temp = 303.8050 -PotEng = -3985.4839 E_bond = 1.8494 E_angle = 1.3418 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.5444 -E_coul = 26967.7191 E_long = -31737.9386 Press = 417.1159 -Volume = 11085.6671 -SHAKE stats (type/ave/delta) on step 1855000 - 2 0.956979 1.42221e-05 - 2 104.52 0.000948358 ----------------- Step 1855000 ----- CPU = 17690.7763 (sec) ---------------- -TotEng = -3323.2342 KinEng = 650.9825 Temp = 301.6452 -PotEng = -3974.2167 E_bond = 3.3286 E_angle = 0.6137 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.1923 -E_coul = 26994.2040 E_long = -31734.5553 Press = -257.3238 -Volume = 11211.6839 -SHAKE stats (type/ave/delta) on step 1860000 - 2 0.957029 6.68623e-06 - 2 104.52 0.000456937 ----------------- Step 1860000 ----- CPU = 17739.9150 (sec) ---------------- -TotEng = -3303.9390 KinEng = 664.4305 Temp = 307.8766 -PotEng = -3968.3695 E_bond = 0.7278 E_angle = 0.8487 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6166 -E_coul = 26988.0245 E_long = -31735.5870 Press = 499.6088 -Volume = 11056.7880 -SHAKE stats (type/ave/delta) on step 1865000 - 2 0.95699 5.25444e-06 - 2 104.52 0.000516341 ----------------- Step 1865000 ----- CPU = 17788.0477 (sec) ---------------- -TotEng = -3257.5787 KinEng = 660.1926 Temp = 305.9129 -PotEng = -3917.7713 E_bond = 1.5893 E_angle = 0.3071 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1260 -E_coul = 27080.4087 E_long = -31735.2024 Press = 205.0816 -Volume = 11068.0230 -SHAKE stats (type/ave/delta) on step 1870000 - 2 0.956993 4.42897e-06 - 2 104.52 0.000432226 ----------------- Step 1870000 ----- CPU = 17836.2293 (sec) ---------------- -TotEng = -3316.5068 KinEng = 653.2475 Temp = 302.6947 -PotEng = -3969.7543 E_bond = 1.7120 E_angle = 2.6960 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8528 -E_coul = 27012.0650 E_long = -31737.0800 Press = 219.9920 -Volume = 10874.1728 -SHAKE stats (type/ave/delta) on step 1875000 - 2 0.957034 7.57984e-06 - 2 104.52 0.000579246 ----------------- Step 1875000 ----- CPU = 17883.9462 (sec) ---------------- -TotEng = -3300.7782 KinEng = 641.9893 Temp = 297.4780 -PotEng = -3942.7674 E_bond = 1.0898 E_angle = 1.1916 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4294 -E_coul = 27040.2929 E_long = -31736.7712 Press = -13.7910 -Volume = 11058.9377 -SHAKE stats (type/ave/delta) on step 1880000 - 2 0.956947 8.79465e-06 - 2 104.52 0.000800969 ----------------- Step 1880000 ----- CPU = 17928.8938 (sec) ---------------- -TotEng = -3327.7515 KinEng = 649.2890 Temp = 300.8605 -PotEng = -3977.0405 E_bond = 1.1565 E_angle = 2.2769 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.8438 -E_coul = 26956.7691 E_long = -31739.0868 Press = 1282.5198 -Volume = 10784.6532 -SHAKE stats (type/ave/delta) on step 1885000 - 2 0.957029 5.58641e-06 - 2 104.52 0.000488078 ----------------- Step 1885000 ----- CPU = 17974.6844 (sec) ---------------- -TotEng = -3350.8283 KinEng = 603.3595 Temp = 279.5782 -PotEng = -3954.1878 E_bond = 1.9558 E_angle = 2.2053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.3332 -E_coul = 27032.1533 E_long = -31737.8354 Press = 38.9917 -Volume = 10809.1722 -SHAKE stats (type/ave/delta) on step 1890000 - 2 0.95698 5.78715e-06 - 2 104.52 0.000497769 ----------------- Step 1890000 ----- CPU = 18021.1274 (sec) ---------------- -TotEng = -3295.4616 KinEng = 666.9202 Temp = 309.0303 -PotEng = -3962.3819 E_bond = 1.9518 E_angle = 1.5052 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.7196 -E_coul = 26968.5778 E_long = -31737.1363 Press = 1234.1435 -Volume = 10908.3814 -SHAKE stats (type/ave/delta) on step 1895000 - 2 0.956997 1.08629e-05 - 2 104.52 0.000810739 ----------------- Step 1895000 ----- CPU = 18065.5895 (sec) ---------------- -TotEng = -3330.7965 KinEng = 612.1902 Temp = 283.6700 -PotEng = -3942.9867 E_bond = 0.8763 E_angle = 1.4053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6997 -E_coul = 27086.5161 E_long = -31737.4842 Press = -298.1072 -Volume = 10783.9115 -SHAKE stats (type/ave/delta) on step 1900000 - 2 0.956963 4.97044e-06 - 2 104.52 0.000485627 ----------------- Step 1900000 ----- CPU = 18110.7668 (sec) ---------------- -TotEng = -3307.9336 KinEng = 651.4661 Temp = 301.8693 -PotEng = -3959.3996 E_bond = 0.5939 E_angle = 0.5695 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8999 -E_coul = 27013.6812 E_long = -31740.1443 Press = 676.9874 -Volume = 10889.1152 -SHAKE stats (type/ave/delta) on step 1905000 - 2 0.957027 1.29693e-05 - 2 104.52 0.00113969 ----------------- Step 1905000 ----- CPU = 18158.5080 (sec) ---------------- -TotEng = -3311.4547 KinEng = 620.7947 Temp = 287.6571 -PotEng = -3932.2494 E_bond = 0.2361 E_angle = 1.6242 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.8819 -E_coul = 27104.2986 E_long = -31736.2902 Press = -391.0350 -Volume = 10739.4901 -SHAKE stats (type/ave/delta) on step 1910000 - 2 0.95706 8.61314e-06 - 2 104.52 0.000527818 ----------------- Step 1910000 ----- CPU = 18206.9930 (sec) ---------------- -TotEng = -3347.6901 KinEng = 612.9644 Temp = 284.0288 -PotEng = -3960.6545 E_bond = 2.6058 E_angle = 0.9025 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.8038 -E_coul = 27104.2252 E_long = -31736.1918 Press = -1642.2574 -Volume = 10947.7446 -SHAKE stats (type/ave/delta) on step 1915000 - 2 0.957011 5.38254e-06 - 2 104.52 0.000493962 ----------------- Step 1915000 ----- CPU = 18255.9825 (sec) ---------------- -TotEng = -3339.9438 KinEng = 635.4252 Temp = 294.4365 -PotEng = -3975.3691 E_bond = 2.8409 E_angle = 2.4007 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.3271 -E_coul = 26951.5830 E_long = -31737.5208 Press = 546.7694 -Volume = 11046.2342 -SHAKE stats (type/ave/delta) on step 1920000 - 2 0.957003 6.73837e-06 - 2 104.52 0.000487341 ----------------- Step 1920000 ----- CPU = 18304.9727 (sec) ---------------- -TotEng = -3269.4937 KinEng = 658.2411 Temp = 305.0086 -PotEng = -3927.7347 E_bond = 1.9845 E_angle = 2.4380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.2565 -E_coul = 27055.0969 E_long = -31735.5106 Press = 728.5068 -Volume = 10832.7312 -SHAKE stats (type/ave/delta) on step 1925000 - 2 0.956978 6.68442e-06 - 2 104.52 0.000657959 ----------------- Step 1925000 ----- CPU = 18352.7388 (sec) ---------------- -TotEng = -3329.8488 KinEng = 621.4757 Temp = 287.9727 -PotEng = -3951.3245 E_bond = 0.5595 E_angle = 1.6438 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6665 -E_coul = 27058.9863 E_long = -31737.1805 Press = -530.2923 -Volume = 11063.1986 -SHAKE stats (type/ave/delta) on step 1930000 - 2 0.957011 4.84113e-06 - 2 104.52 0.000477614 ----------------- Step 1930000 ----- CPU = 18399.4244 (sec) ---------------- -TotEng = -3371.5053 KinEng = 650.9721 Temp = 301.6404 -PotEng = -4022.4774 E_bond = 0.6302 E_angle = 2.2228 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0510 -E_coul = 26930.3554 E_long = -31735.7369 Press = -17.6381 -Volume = 11040.9196 -SHAKE stats (type/ave/delta) on step 1935000 - 2 0.95703 7.28535e-06 - 2 104.52 0.000573541 ----------------- Step 1935000 ----- CPU = 18447.3285 (sec) ---------------- -TotEng = -3241.2551 KinEng = 666.0673 Temp = 308.6350 -PotEng = -3907.3224 E_bond = 2.7455 E_angle = 2.2689 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 656.8306 -E_coul = 27168.4006 E_long = -31737.5681 Press = -1188.2598 -Volume = 11030.5777 -SHAKE stats (type/ave/delta) on step 1940000 - 2 0.957051 7.82625e-06 - 2 104.52 0.000507891 ----------------- Step 1940000 ----- CPU = 18496.0545 (sec) ---------------- -TotEng = -3325.7232 KinEng = 623.0256 Temp = 288.6908 -PotEng = -3948.7488 E_bond = 0.6834 E_angle = 1.2674 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6518 -E_coul = 27069.1768 E_long = -31738.5282 Press = -530.7905 -Volume = 11051.2344 -SHAKE stats (type/ave/delta) on step 1945000 - 2 0.957041 7.47425e-06 - 2 104.52 0.000414658 ----------------- Step 1945000 ----- CPU = 18543.9420 (sec) ---------------- -TotEng = -3327.9664 KinEng = 616.9613 Temp = 285.8808 -PotEng = -3944.9277 E_bond = 0.9088 E_angle = 0.5895 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.0182 -E_coul = 27055.8648 E_long = -31736.3090 Press = 604.8628 -Volume = 10616.5594 -SHAKE stats (type/ave/delta) on step 1950000 - 2 0.956999 7.69569e-06 - 2 104.52 0.000579507 ----------------- Step 1950000 ----- CPU = 18591.8830 (sec) ---------------- -TotEng = -3320.3166 KinEng = 657.1211 Temp = 304.4897 -PotEng = -3977.4377 E_bond = 0.2219 E_angle = 2.9230 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5904 -E_coul = 26997.4777 E_long = -31737.6507 Press = -54.7152 -Volume = 11049.6384 -SHAKE stats (type/ave/delta) on step 1955000 - 2 0.956976 1.216e-05 - 2 104.52 0.00153349 ----------------- Step 1955000 ----- CPU = 18639.9106 (sec) ---------------- -TotEng = -3264.6311 KinEng = 675.7439 Temp = 313.1189 -PotEng = -3940.3751 E_bond = 2.0334 E_angle = 3.0291 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.2091 -E_coul = 27031.6567 E_long = -31734.3033 Press = 764.6312 -Volume = 10851.9400 -SHAKE stats (type/ave/delta) on step 1960000 - 2 0.95699 8.48691e-06 - 2 104.52 0.00061512 ----------------- Step 1960000 ----- CPU = 18687.9245 (sec) ---------------- -TotEng = -3308.5195 KinEng = 631.8878 Temp = 292.7973 -PotEng = -3940.4073 E_bond = 3.5486 E_angle = 1.6922 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3123 -E_coul = 27055.0216 E_long = -31735.9821 Press = -283.2373 -Volume = 10947.6073 -SHAKE stats (type/ave/delta) on step 1965000 - 2 0.956978 6.27681e-06 - 2 104.52 0.000480132 ----------------- Step 1965000 ----- CPU = 18735.5859 (sec) ---------------- -TotEng = -3268.1285 KinEng = 663.9854 Temp = 307.6704 -PotEng = -3932.1140 E_bond = 1.6907 E_angle = 1.1645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.1699 -E_coul = 27022.3486 E_long = -31738.4876 Press = 1009.0134 -Volume = 11057.8622 -SHAKE stats (type/ave/delta) on step 1970000 - 2 0.956956 5.40465e-06 - 2 104.52 0.000462651 ----------------- Step 1970000 ----- CPU = 18784.1087 (sec) ---------------- -TotEng = -3338.3301 KinEng = 634.6335 Temp = 294.0696 -PotEng = -3972.9636 E_bond = 0.4771 E_angle = 1.9628 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7876 -E_coul = 26979.6877 E_long = -31736.8788 Press = 485.1180 -Volume = 11037.6740 -SHAKE stats (type/ave/delta) on step 1975000 - 2 0.956982 7.50841e-06 - 2 104.52 0.000512176 ----------------- Step 1975000 ----- CPU = 18831.7384 (sec) ---------------- -TotEng = -3341.9239 KinEng = 633.8873 Temp = 293.7238 -PotEng = -3975.8111 E_bond = 1.3391 E_angle = 1.6183 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0370 -E_coul = 27015.0547 E_long = -31736.8602 Press = -513.8174 -Volume = 11185.9876 -SHAKE stats (type/ave/delta) on step 1980000 - 2 0.956966 5.44033e-06 - 2 104.52 0.000572872 ----------------- Step 1980000 ----- CPU = 18880.1463 (sec) ---------------- -TotEng = -3237.5420 KinEng = 671.5949 Temp = 311.1964 -PotEng = -3909.1369 E_bond = 0.6658 E_angle = 1.8762 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3851 -E_coul = 27104.5916 E_long = -31735.6555 Press = -332.6153 -Volume = 10948.0469 -SHAKE stats (type/ave/delta) on step 1985000 - 2 0.957027 6.15912e-06 - 2 104.52 0.000853542 ----------------- Step 1985000 ----- CPU = 18929.4453 (sec) ---------------- -TotEng = -3286.1743 KinEng = 641.4920 Temp = 297.2476 -PotEng = -3927.6663 E_bond = 0.4656 E_angle = 3.8239 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7371 -E_coul = 27066.3519 E_long = -31734.0448 Press = -140.7352 -Volume = 11078.3293 -SHAKE stats (type/ave/delta) on step 1990000 - 2 0.957034 6.57687e-06 - 2 104.52 0.000489643 ----------------- Step 1990000 ----- CPU = 18977.3309 (sec) ---------------- -TotEng = -3317.0576 KinEng = 657.8739 Temp = 304.8385 -PotEng = -3974.9316 E_bond = 1.1331 E_angle = 1.3301 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9295 -E_coul = 27001.5772 E_long = -31737.9014 Press = 91.4296 -Volume = 11088.3398 -SHAKE stats (type/ave/delta) on step 1995000 - 2 0.95701 4.7425e-06 - 2 104.52 0.000433122 ----------------- Step 1995000 ----- CPU = 19024.1304 (sec) ---------------- -TotEng = -3309.0458 KinEng = 648.9564 Temp = 300.7064 -PotEng = -3958.0022 E_bond = 0.7988 E_angle = 1.5072 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4452 -E_coul = 26985.5850 E_long = -31738.3385 Press = 992.1787 -Volume = 11022.3168 -SHAKE stats (type/ave/delta) on step 2000000 - 2 0.957033 1.14314e-05 - 2 104.52 0.00119721 ----------------- Step 2000000 ----- CPU = 19073.1388 (sec) ---------------- -TotEng = -3338.8039 KinEng = 651.6728 Temp = 301.9651 -PotEng = -3990.4767 E_bond = 0.1786 E_angle = 2.6130 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5196 -E_coul = 27031.4670 E_long = -31738.2549 Press = -826.9246 -Volume = 10865.5761 -SHAKE stats (type/ave/delta) on step 2005000 - 2 0.956986 9.92551e-06 - 2 104.52 0.000898676 ----------------- Step 2005000 ----- CPU = 19119.0893 (sec) ---------------- -TotEng = -3276.5089 KinEng = 663.3352 Temp = 307.3691 -PotEng = -3939.8441 E_bond = 0.6140 E_angle = 1.5074 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.1739 -E_coul = 26992.3377 E_long = -31738.4772 Press = 1236.5333 -Volume = 11126.2839 -SHAKE stats (type/ave/delta) on step 2010000 - 2 0.956981 5.60134e-06 - 2 104.52 0.000505603 ----------------- Step 2010000 ----- CPU = 19165.1649 (sec) ---------------- -TotEng = -3275.8646 KinEng = 649.1820 Temp = 300.8109 -PotEng = -3925.0466 E_bond = 0.5735 E_angle = 1.5014 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.1899 -E_coul = 27042.9860 E_long = -31739.2974 Press = 948.7912 -Volume = 10880.4769 -SHAKE stats (type/ave/delta) on step 2015000 - 2 0.956975 8.4519e-06 - 2 104.52 0.000597865 ----------------- Step 2015000 ----- CPU = 19211.2591 (sec) ---------------- -TotEng = -3376.4282 KinEng = 606.9883 Temp = 281.2597 -PotEng = -3983.4166 E_bond = 0.2913 E_angle = 1.5534 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.6653 -E_coul = 26971.5780 E_long = -31737.5046 Press = 279.2555 -Volume = 11072.4414 -SHAKE stats (type/ave/delta) on step 2020000 - 2 0.957002 4.63307e-06 - 2 104.52 0.000452049 ----------------- Step 2020000 ----- CPU = 19258.4315 (sec) ---------------- -TotEng = -3320.2395 KinEng = 639.3293 Temp = 296.2455 -PotEng = -3959.5688 E_bond = 0.8911 E_angle = 1.5694 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9325 -E_coul = 27042.6631 E_long = -31738.6250 Press = -235.2539 -Volume = 10950.7492 -SHAKE stats (type/ave/delta) on step 2025000 - 2 0.956987 1.35275e-05 - 2 104.52 0.0011688 ----------------- Step 2025000 ----- CPU = 19305.2265 (sec) ---------------- -TotEng = -3277.1020 KinEng = 634.0404 Temp = 293.7948 -PotEng = -3911.1424 E_bond = 2.2569 E_angle = 1.4463 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9536 -E_coul = 27080.0650 E_long = -31739.8642 Press = 1116.5121 -Volume = 10807.1391 -SHAKE stats (type/ave/delta) on step 2030000 - 2 0.956976 5.22908e-06 - 2 104.52 0.000378366 ----------------- Step 2030000 ----- CPU = 19353.9682 (sec) ---------------- -TotEng = -3333.0836 KinEng = 654.2407 Temp = 303.1550 -PotEng = -3987.3243 E_bond = 1.1288 E_angle = 1.2261 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9868 -E_coul = 26998.5037 E_long = -31734.1696 Press = -624.6502 -Volume = 11164.3265 -SHAKE stats (type/ave/delta) on step 2035000 - 2 0.956996 7.66432e-06 - 2 104.52 0.00050343 ----------------- Step 2035000 ----- CPU = 19402.5992 (sec) ---------------- -TotEng = -3297.8287 KinEng = 641.4121 Temp = 297.2106 -PotEng = -3939.2408 E_bond = 1.2095 E_angle = 1.3809 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7264 -E_coul = 26998.5150 E_long = -31737.0726 Press = 1245.8494 -Volume = 10992.9062 -SHAKE stats (type/ave/delta) on step 2040000 - 2 0.956994 6.35607e-06 - 2 104.52 0.000570012 ----------------- Step 2040000 ----- CPU = 19451.0663 (sec) ---------------- -TotEng = -3233.6381 KinEng = 699.5078 Temp = 324.1303 -PotEng = -3933.1459 E_bond = 1.3633 E_angle = 1.3288 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3490 -E_coul = 27071.2297 E_long = -31736.4167 Press = 344.2476 -Volume = 10953.3475 -SHAKE stats (type/ave/delta) on step 2045000 - 2 0.957025 5.74219e-06 - 2 104.52 0.000416179 ----------------- Step 2045000 ----- CPU = 19500.0833 (sec) ---------------- -TotEng = -3272.4951 KinEng = 645.4685 Temp = 299.0902 -PotEng = -3917.9637 E_bond = 0.3431 E_angle = 1.7647 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.9749 -E_coul = 27111.1138 E_long = -31738.1602 Press = -540.5494 -Volume = 10932.3781 -SHAKE stats (type/ave/delta) on step 2050000 - 2 0.956999 5.70922e-06 - 2 104.52 0.000407692 ----------------- Step 2050000 ----- CPU = 19548.1724 (sec) ---------------- -TotEng = -3271.4469 KinEng = 636.2323 Temp = 294.8104 -PotEng = -3907.6792 E_bond = 0.7360 E_angle = 1.4134 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.2741 -E_coul = 27116.8138 E_long = -31737.9165 Press = -465.1142 -Volume = 11258.9620 -SHAKE stats (type/ave/delta) on step 2055000 - 2 0.956979 6.82178e-06 - 2 104.52 0.000508389 ----------------- Step 2055000 ----- CPU = 19596.9648 (sec) ---------------- -TotEng = -3233.6244 KinEng = 681.6684 Temp = 315.8641 -PotEng = -3915.2928 E_bond = 1.6679 E_angle = 2.0495 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.1845 -E_coul = 27141.1656 E_long = -31737.3603 Press = -214.2213 -Volume = 10668.4942 -SHAKE stats (type/ave/delta) on step 2060000 - 2 0.956982 1.04228e-05 - 2 104.52 0.000911313 ----------------- Step 2060000 ----- CPU = 19645.2341 (sec) ---------------- -TotEng = -3235.5520 KinEng = 686.6353 Temp = 318.1656 -PotEng = -3922.1873 E_bond = 0.4376 E_angle = 0.4875 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1524 -E_coul = 27086.1996 E_long = -31739.4643 Press = -162.3332 -Volume = 11101.2497 -SHAKE stats (type/ave/delta) on step 2065000 - 2 0.956948 5.17018e-06 - 2 104.52 0.00045293 ----------------- Step 2065000 ----- CPU = 19693.3321 (sec) ---------------- -TotEng = -3290.4359 KinEng = 663.6591 Temp = 307.5192 -PotEng = -3954.0950 E_bond = 1.5997 E_angle = 0.8790 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5463 -E_coul = 27028.5017 E_long = -31738.6219 Press = 154.5374 -Volume = 11099.9248 -SHAKE stats (type/ave/delta) on step 2070000 - 2 0.957011 5.38749e-06 - 2 104.52 0.000414238 ----------------- Step 2070000 ----- CPU = 19740.5550 (sec) ---------------- -TotEng = -3306.4723 KinEng = 663.2714 Temp = 307.3395 -PotEng = -3969.7437 E_bond = 0.7878 E_angle = 0.9632 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5043 -E_coul = 26991.1388 E_long = -31735.1378 Press = 432.9307 -Volume = 11004.0755 -SHAKE stats (type/ave/delta) on step 2075000 - 2 0.956973 4.94026e-06 - 2 104.52 0.00040874 ----------------- Step 2075000 ----- CPU = 19788.4960 (sec) ---------------- -TotEng = -3262.1671 KinEng = 609.1078 Temp = 282.2418 -PotEng = -3871.2749 E_bond = 0.5834 E_angle = 2.2190 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.6084 -E_coul = 27162.1590 E_long = -31732.8447 Press = -314.5225 -Volume = 11030.6751 -SHAKE stats (type/ave/delta) on step 2080000 - 2 0.956944 6.10331e-06 - 2 104.52 0.000514957 ----------------- Step 2080000 ----- CPU = 19836.9537 (sec) ---------------- -TotEng = -3272.7655 KinEng = 650.9092 Temp = 301.6113 -PotEng = -3923.6747 E_bond = 0.0707 E_angle = 1.1610 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6955 -E_coul = 27049.8265 E_long = -31738.4282 Press = 768.5741 -Volume = 10927.7605 -SHAKE stats (type/ave/delta) on step 2085000 - 2 0.957002 7.25198e-06 - 2 104.52 0.000529256 ----------------- Step 2085000 ----- CPU = 19885.8409 (sec) ---------------- -TotEng = -3281.1454 KinEng = 619.6945 Temp = 287.1473 -PotEng = -3900.8399 E_bond = 1.1070 E_angle = 2.8000 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3546 -E_coul = 27120.4206 E_long = -31737.5221 Press = -154.0545 -Volume = 10972.7950 -SHAKE stats (type/ave/delta) on step 2090000 - 2 0.956936 1.47767e-05 - 2 104.52 0.00108554 ----------------- Step 2090000 ----- CPU = 19934.0495 (sec) ---------------- -TotEng = -3302.0930 KinEng = 642.1813 Temp = 297.5670 -PotEng = -3944.2743 E_bond = 0.6030 E_angle = 1.7903 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2160 -E_coul = 27103.8954 E_long = -31740.7790 Press = -1119.0600 -Volume = 11095.9380 -SHAKE stats (type/ave/delta) on step 2095000 - 2 0.956959 6.96884e-06 - 2 104.52 0.000622127 ----------------- Step 2095000 ----- CPU = 19980.3104 (sec) ---------------- -TotEng = -3189.3338 KinEng = 654.9500 Temp = 303.4836 -PotEng = -3844.2838 E_bond = 1.1135 E_angle = 1.7955 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.3118 -E_coul = 27204.2093 E_long = -31736.7138 Press = -514.2800 -Volume = 11083.8060 -SHAKE stats (type/ave/delta) on step 2100000 - 2 0.956979 5.07322e-06 - 2 104.52 0.000615103 ----------------- Step 2100000 ----- CPU = 20027.8549 (sec) ---------------- -TotEng = -3287.5210 KinEng = 681.8768 Temp = 315.9607 -PotEng = -3969.3979 E_bond = 0.2870 E_angle = 1.9300 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.5446 -E_coul = 27043.6286 E_long = -31735.7880 Press = -413.3333 -Volume = 11000.4286 -SHAKE stats (type/ave/delta) on step 2105000 - 2 0.957026 9.04336e-06 - 2 104.52 0.000501992 ----------------- Step 2105000 ----- CPU = 20074.5644 (sec) ---------------- -TotEng = -3241.8813 KinEng = 667.2425 Temp = 309.1796 -PotEng = -3909.1237 E_bond = 1.7366 E_angle = 2.5910 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8766 -E_coul = 27065.5907 E_long = -31738.9187 Press = 867.0908 -Volume = 10918.3228 -SHAKE stats (type/ave/delta) on step 2110000 - 2 0.957028 1.98762e-05 - 2 104.52 0.00142427 ----------------- Step 2110000 ----- CPU = 20124.0278 (sec) ---------------- -TotEng = -3268.8078 KinEng = 665.5042 Temp = 308.3741 -PotEng = -3934.3120 E_bond = 1.9327 E_angle = 1.2948 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7268 -E_coul = 27044.2345 E_long = -31736.5008 Press = 567.4897 -Volume = 10788.4492 -SHAKE stats (type/ave/delta) on step 2115000 - 2 0.956982 7.21593e-06 - 2 104.52 0.000710691 ----------------- Step 2115000 ----- CPU = 20173.0245 (sec) ---------------- -TotEng = -3252.0067 KinEng = 667.7603 Temp = 309.4195 -PotEng = -3919.7670 E_bond = 0.6100 E_angle = 2.0363 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.9924 -E_coul = 27142.0436 E_long = -31735.4493 Press = -1040.2239 -Volume = 11060.5154 -SHAKE stats (type/ave/delta) on step 2120000 - 2 0.95702 6.05763e-06 - 2 104.52 0.000493375 ----------------- Step 2120000 ----- CPU = 20221.3832 (sec) ---------------- -TotEng = -3251.5119 KinEng = 676.6157 Temp = 313.5229 -PotEng = -3928.1276 E_bond = 1.1879 E_angle = 1.1231 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6958 -E_coul = 27038.4768 E_long = -31732.6113 Press = 458.1767 -Volume = 11134.4462 -SHAKE stats (type/ave/delta) on step 2125000 - 2 0.956966 8.13861e-06 - 2 104.52 0.000748499 ----------------- Step 2125000 ----- CPU = 20269.9940 (sec) ---------------- -TotEng = -3303.5851 KinEng = 677.2868 Temp = 313.8338 -PotEng = -3980.8719 E_bond = 0.6385 E_angle = 2.2926 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4964 -E_coul = 26964.0786 E_long = -31736.3780 Press = 611.6923 -Volume = 11050.8254 -SHAKE stats (type/ave/delta) on step 2130000 - 2 0.957029 1.2768e-05 - 2 104.52 0.00112209 ----------------- Step 2130000 ----- CPU = 20315.7423 (sec) ---------------- -TotEng = -3197.9831 KinEng = 698.1501 Temp = 323.5012 -PotEng = -3896.1332 E_bond = 0.6354 E_angle = 2.4860 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5102 -E_coul = 27089.3573 E_long = -31736.1221 Press = 556.0986 -Volume = 11102.4422 -SHAKE stats (type/ave/delta) on step 2135000 - 2 0.95696 6.05079e-06 - 2 104.52 0.000488414 ----------------- Step 2135000 ----- CPU = 20361.8381 (sec) ---------------- -TotEng = -3293.6827 KinEng = 621.1522 Temp = 287.8228 -PotEng = -3914.8349 E_bond = 0.3172 E_angle = 1.4180 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2547 -E_coul = 27049.0227 E_long = -31734.8476 Press = 1012.9126 -Volume = 10813.5303 -SHAKE stats (type/ave/delta) on step 2140000 - 2 0.956966 4.76881e-06 - 2 104.52 0.000432965 ----------------- Step 2140000 ----- CPU = 20407.2655 (sec) ---------------- -TotEng = -3290.0084 KinEng = 638.8968 Temp = 296.0451 -PotEng = -3928.9052 E_bond = 0.9558 E_angle = 2.7360 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.2393 -E_coul = 27091.8355 E_long = -31738.6717 Press = -176.5957 -Volume = 10897.8525 -SHAKE stats (type/ave/delta) on step 2145000 - 2 0.956928 5.35552e-06 - 2 104.52 0.00054203 ----------------- Step 2145000 ----- CPU = 20452.1492 (sec) ---------------- -TotEng = -3244.5867 KinEng = 644.1071 Temp = 298.4594 -PotEng = -3888.6938 E_bond = 0.1297 E_angle = 0.7319 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.8811 -E_coul = 27136.7942 E_long = -31735.2306 Press = -227.9857 -Volume = 11092.2877 -SHAKE stats (type/ave/delta) on step 2150000 - 2 0.956965 6.24372e-06 - 2 104.52 0.000486739 ----------------- Step 2150000 ----- CPU = 20497.1540 (sec) ---------------- -TotEng = -3289.9806 KinEng = 679.6605 Temp = 314.9337 -PotEng = -3969.6411 E_bond = 0.7061 E_angle = 1.8213 +E_coul = 27024.4735 E_long = -31739.3868 Press = -116.5567 +Volume = 10915.3251 +---------------- Step 345000 ----- CPU = 1881.4853 (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 = 1909.2564 (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 = 1936.8719 (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 = 1964.4805 (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 = 1992.0386 (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 = 2019.3598 (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 = 2047.0821 (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 = 2074.3467 (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 = 2102.0375 (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 = 2130.5698 (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 = 2158.4121 (sec) ---------------- +TotEng = -3300.9249 KinEng = 664.7617 Temp = 308.0301 +PotEng = -3965.6866 E_bond = 0.0624 E_angle = 0.3417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5935 +E_coul = 26990.6611 E_long = -31739.3452 Press = 298.1054 +Volume = 11121.3347 +adapt lambda = 0.2 q1 = -0.048 q2 = 0.012 +---------------- Step 400000 ----- CPU = 2186.0840 (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 = 2212.1615 (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 = 2238.8440 (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 = 2264.7842 (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 = 2290.9691 (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 = 2318.8070 (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 = 2346.2241 (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 = 2373.3576 (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 = 2401.4026 (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 = 2429.6228 (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 = 2457.1811 (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 = 2484.6847 (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 = 2512.7932 (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 = 2540.7132 (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 = 2567.8787 (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 = 2595.3096 (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 = 2622.1596 (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 = 2649.7051 (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 = 2677.2910 (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 = 2705.5092 (sec) ---------------- +TotEng = -3303.2274 KinEng = 630.9277 Temp = 292.3525 +PotEng = -3934.1551 E_bond = 0.0088 E_angle = 0.3092 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.4176 +E_coul = 27014.5896 E_long = -31738.4803 Press = 1432.1546 +Volume = 10624.1053 +adapt lambda = 0.25 q1 = -0.06 q2 = 0.015 +---------------- Step 500000 ----- CPU = 2733.9663 (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 = 2760.1219 (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 = 2786.2778 (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 = 2812.1833 (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 = 2838.4814 (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 = 2866.1842 (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 = 2893.7394 (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 = 2921.8007 (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 = 2950.2435 (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 = 2977.7864 (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 = 3005.3392 (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 = 3033.4312 (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 = 3061.3101 (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 = 3088.9424 (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 = 3116.8344 (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 = 3144.3301 (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 = 3171.8983 (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 = 3199.0187 (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 = 3227.2804 (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 = 3254.4729 (sec) ---------------- +TotEng = -3312.2211 KinEng = 638.5778 Temp = 295.8973 +PotEng = -3950.7989 E_bond = 0.1505 E_angle = 0.4945 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8674 +E_coul = 27026.6521 E_long = -31740.9634 Press = 424.9132 +Volume = 10887.2204 +adapt lambda = 0.3 q1 = -0.072 q2 = 0.018 +---------------- Step 600000 ----- CPU = 3281.7200 (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 = 3307.7272 (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 = 3334.4701 (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 = 3360.5583 (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 = 3386.4889 (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 = 3413.8562 (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 = 3441.4492 (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 = 3468.9076 (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 = 3496.9337 (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 = 3524.4680 (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 = 3551.5884 (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 = 3579.1421 (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 = 3606.8773 (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 = 3634.8881 (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 = 3663.1199 (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 = 3690.5530 (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 = 3718.2848 (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 = 3745.6669 (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 = 3773.2032 (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 = 3800.8303 (sec) ---------------- +TotEng = -3279.0958 KinEng = 635.9007 Temp = 294.6568 +PotEng = -3914.9965 E_bond = 0.7932 E_angle = 0.4661 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.7954 +E_coul = 27116.9129 E_long = -31736.9642 Press = -693.2302 +Volume = 10950.1796 +adapt lambda = 0.35 q1 = -0.084 q2 = 0.021 +---------------- Step 700000 ----- CPU = 3828.6275 (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 = 3854.5761 (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 = 3880.7820 (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 = 3906.5521 (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 = 3933.3134 (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 = 3961.0548 (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 = 3988.6535 (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 = 4016.0049 (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 = 4043.8550 (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 = 4071.5995 (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 = 4099.0378 (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 = 4126.4265 (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 = 4153.9824 (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 = 4181.2667 (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 = 4208.3551 (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 = 4236.0568 (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 = 4263.4871 (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 = 4291.1102 (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 = 4319.1526 (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 = 4347.0843 (sec) ---------------- +TotEng = -3363.3917 KinEng = 632.6070 Temp = 293.1306 +PotEng = -3995.9987 E_bond = 0.0893 E_angle = 0.8776 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.5159 +E_coul = 27017.7316 E_long = -31742.2131 Press = -406.5953 +Volume = 10765.5417 +adapt lambda = 0.4 q1 = -0.096 q2 = 0.024 +---------------- Step 800000 ----- CPU = 4375.2079 (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 = 4401.0098 (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 = 4426.5517 (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 = 4452.3651 (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 = 4478.5726 (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 = 4506.3233 (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 = 4534.2517 (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 = 4560.8838 (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 = 4588.0338 (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 = 4615.0949 (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 = 4641.9823 (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 = 4668.7432 (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 = 4696.2166 (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 = 4723.0967 (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 = 4750.2165 (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 = 4777.2177 (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 = 4804.3852 (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 = 4831.9382 (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 = 4858.9915 (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 = 4886.3612 (sec) ---------------- +TotEng = -3344.7326 KinEng = 628.9205 Temp = 291.4223 +PotEng = -3973.6530 E_bond = 0.2088 E_angle = 1.1147 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.7918 +E_coul = 27008.0984 E_long = -31742.8668 Press = 33.9701 +Volume = 10969.9957 +adapt lambda = 0.45 q1 = -0.108 q2 = 0.027 +---------------- Step 900000 ----- CPU = 4913.1180 (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 = 4939.0022 (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 = 4964.3707 (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 = 4989.7608 (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 = 5014.6528 (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 = 5041.5259 (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 = 5068.3708 (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 = 5095.1370 (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 = 5122.9997 (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 = 5150.3635 (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 = 5177.3729 (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 = 5204.8685 (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 = 5231.3780 (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 = 5258.2131 (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 = 5285.1330 (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 = 5312.1249 (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 = 5338.8044 (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 = 5365.9846 (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 = 5392.9186 (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 = 5421.0798 (sec) ---------------- +TotEng = -3351.0410 KinEng = 604.9959 Temp = 280.3364 +PotEng = -3956.0369 E_bond = 0.0583 E_angle = 0.8934 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.8203 +E_coul = 26966.5003 E_long = -31740.3092 Press = 1080.0433 +Volume = 10978.3113 +adapt lambda = 0.5 q1 = -0.12 q2 = 0.03 +---------------- Step 1000000 ----- CPU = 5448.8160 (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 = 5474.6895 (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 = 5500.4377 (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 = 5526.2707 (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 = 5551.7823 (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 = 5579.4243 (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 = 5606.9312 (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 = 5634.6398 (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 = 5661.8512 (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 = 5689.4074 (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 = 5717.1323 (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 = 5745.0262 (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 = 5772.5358 (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 = 5799.9230 (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 = 5827.6346 (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 = 5855.4663 (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 = 5883.4536 (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 = 5910.9804 (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 = 5939.0979 (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 = 5966.6626 (sec) ---------------- +TotEng = -3297.6367 KinEng = 623.5207 Temp = 288.9203 +PotEng = -3921.1574 E_bond = 0.5085 E_angle = 1.6807 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4191 +E_coul = 27074.4517 E_long = -31740.2173 Press = 558.1540 +Volume = 10810.2556 +adapt lambda = 0.55 q1 = -0.132 q2 = 0.033 +---------------- Step 1100000 ----- CPU = 5994.6700 (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 = 6020.5599 (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 = 6046.2233 (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 = 6072.1923 (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 = 6097.9834 (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 = 6125.7631 (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 = 6153.5081 (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 = 6181.1544 (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 = 6208.7300 (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 = 6236.3491 (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 = 6263.6831 (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 = 6291.4133 (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 = 6320.0068 (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 = 6348.0992 (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 = 6375.9291 (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 = 6403.0654 (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 = 6430.1806 (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 = 6457.3016 (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 = 6484.4390 (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 = 6511.6984 (sec) ---------------- +TotEng = -3291.8085 KinEng = 689.0308 Temp = 319.2756 +PotEng = -3980.8393 E_bond = 0.1927 E_angle = 2.1268 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.3796 +E_coul = 26957.9750 E_long = -31740.5133 Press = 912.1444 +Volume = 10980.7288 +adapt lambda = 0.6 q1 = -0.144 q2 = 0.036 +---------------- Step 1200000 ----- CPU = 6539.5106 (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 = 6565.3581 (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 = 6590.7797 (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 = 6616.8552 (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 = 6642.6289 (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 = 6669.8260 (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 = 6697.4622 (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 = 6725.1871 (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 = 6752.4733 (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 = 6780.0400 (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 = 6807.7188 (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 = 6835.0183 (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 = 6862.4211 (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 = 6889.5190 (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 = 6918.1240 (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 = 6945.4208 (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 = 6973.1693 (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 = 7000.5771 (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 = 7027.3590 (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 = 7054.6279 (sec) ---------------- +TotEng = -3353.9002 KinEng = 642.3720 Temp = 297.6554 +PotEng = -3996.2721 E_bond = 0.8201 E_angle = 0.7600 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.9011 +E_coul = 26985.0693 E_long = -31742.8226 Press = -155.4115 +Volume = 10922.5982 +adapt lambda = 0.65 q1 = -0.156 q2 = 0.039 +---------------- Step 1300000 ----- CPU = 7081.7022 (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 = 7107.4778 (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 = 7132.4319 (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 = 7157.6727 (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 = 7183.4361 (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 = 7210.6033 (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 = 7238.4087 (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 = 7265.2498 (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 = 7292.3773 (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 = 7319.4717 (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 = 7346.8002 (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 = 7374.2784 (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 = 7401.2690 (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 = 7428.6513 (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 = 7455.7218 (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 = 7483.3550 (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 = 7510.9944 (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 = 7538.2610 (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 = 7565.3347 (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 = 7592.3910 (sec) ---------------- +TotEng = -3239.3674 KinEng = 643.7258 Temp = 298.2827 +PotEng = -3883.0932 E_bond = 0.2258 E_angle = 1.4860 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.9650 +E_coul = 27175.4138 E_long = -31741.1838 Press = -839.8894 +Volume = 11113.0638 +adapt lambda = 0.7 q1 = -0.168 q2 = 0.042 +---------------- Step 1400000 ----- CPU = 7619.1973 (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 = 7645.1213 (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 = 7670.9594 (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 = 7696.4869 (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 = 7721.8645 (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 = 7749.5189 (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 = 7776.6245 (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 = 7803.8034 (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 = 7831.9910 (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 = 7859.4256 (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 = 7886.5115 (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 = 7913.2767 (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 = 7940.4736 (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 = 7967.0251 (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 = 7994.1572 (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 = 8021.3328 (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 = 8048.3933 (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 = 8075.4557 (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 = 8102.8401 (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 = 8131.1825 (sec) ---------------- +TotEng = -3249.3485 KinEng = 652.1038 Temp = 302.1648 +PotEng = -3901.4523 E_bond = 0.7830 E_angle = 1.3550 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8364 +E_coul = 27089.7113 E_long = -31742.1380 Press = 130.3557 +Volume = 11122.7210 +adapt lambda = 0.75 q1 = -0.18 q2 = 0.045 +---------------- Step 1500000 ----- CPU = 8158.4070 (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 = 8184.2268 (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 = 8209.7919 (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 = 8235.2332 (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 = 8261.0681 (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 = 8288.8177 (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 = 8316.1323 (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 = 8343.3690 (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 = 8371.1064 (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 = 8399.1267 (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 = 8427.0093 (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 = 8454.2843 (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 = 8481.6574 (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 = 8509.3545 (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 = 8536.5446 (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 = 8563.8922 (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 = 8591.4701 (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 = 8619.0329 (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 = 8646.4903 (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 = 8673.9330 (sec) ---------------- +TotEng = -3263.4050 KinEng = 649.7336 Temp = 301.0665 +PotEng = -3913.1386 E_bond = 0.8400 E_angle = 2.7077 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.8821 +E_coul = 27100.9041 E_long = -31742.4725 Press = 126.2520 +Volume = 10877.9606 +adapt lambda = 0.8 q1 = -0.192 q2 = 0.048 +---------------- Step 1600000 ----- CPU = 8701.2761 (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 = 8727.7138 (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 = 8753.4822 (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 = 8779.3942 (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 = 8804.9241 (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 = 8831.6418 (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 = 8859.5332 (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 = 8886.9293 (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 = 8913.7959 (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 = 8940.8963 (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 = 8967.9314 (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 = 8995.6020 (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 = 9023.8188 (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 = 9051.0202 (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 = 9078.1112 (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 = 9105.5140 (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 = 9132.4067 (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 = 9159.4681 (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 = 9186.5128 (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 = 9214.4905 (sec) ---------------- +TotEng = -3299.5345 KinEng = 641.1494 Temp = 297.0889 +PotEng = -3940.6839 E_bond = 2.5632 E_angle = 1.8462 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.1720 +E_coul = 27081.5186 E_long = -31743.7840 Press = -680.7639 +Volume = 11177.7932 +adapt lambda = 0.85 q1 = -0.204 q2 = 0.051 +---------------- Step 1700000 ----- CPU = 9241.4052 (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 = 9266.6566 (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 = 9292.2714 (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 = 9318.4253 (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 = 9343.9134 (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 = 9371.3738 (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 = 9397.9025 (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 = 9425.1719 (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 = 9452.7221 (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 = 9479.8264 (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 = 9507.3203 (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 = 9534.8077 (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 = 9561.9745 (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 = 9589.3599 (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 = 9616.6197 (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 = 9644.2643 (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 = 9671.7574 (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 = 9699.3412 (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 = 9726.0422 (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 = 9753.3234 (sec) ---------------- +TotEng = -3301.2212 KinEng = 652.6189 Temp = 302.4035 +PotEng = -3953.8401 E_bond = 2.2973 E_angle = 1.0103 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8615 +E_coul = 27024.2921 E_long = -31744.3013 Press = 352.5576 +Volume = 11005.2270 +adapt lambda = 0.9 q1 = -0.216 q2 = 0.054 +---------------- Step 1800000 ----- CPU = 9780.8104 (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 = 9806.2075 (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 = 9831.5586 (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 = 9856.9177 (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 = 9882.2502 (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 = 9908.9860 (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 = 9936.9599 (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 = 9964.1520 (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 = 9991.2065 (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 = 10018.6011 (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 = 10045.4212 (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 = 10072.1804 (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 = 10099.0997 (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 = 10125.8721 (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 = 27009.2020 E_long = -31735.9331 Press = 136.6924 -Volume = 11115.4344 -SHAKE stats (type/ave/delta) on step 2155000 - 2 0.957016 6.07932e-06 - 2 104.52 0.000429598 ----------------- Step 2155000 ----- CPU = 20544.8138 (sec) ---------------- -TotEng = -3272.6039 KinEng = 631.1520 Temp = 292.4564 -PotEng = -3903.7559 E_bond = 0.4308 E_angle = 1.0178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4066 -E_coul = 27100.4068 E_long = -31734.0178 Press = 258.9165 -Volume = 10905.5975 -SHAKE stats (type/ave/delta) on step 2160000 - 2 0.956949 7.62147e-06 - 2 104.52 0.000504499 ----------------- Step 2160000 ----- CPU = 20593.3348 (sec) ---------------- -TotEng = -3286.1642 KinEng = 621.1290 Temp = 287.8120 -PotEng = -3907.2932 E_bond = 1.2285 E_angle = 2.2815 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8650 -E_coul = 27069.6932 E_long = -31736.3614 Press = 514.9692 -Volume = 11099.8765 -SHAKE stats (type/ave/delta) on step 2165000 - 2 0.957038 4.44542e-06 - 2 104.52 0.000412884 ----------------- Step 2165000 ----- CPU = 20642.8155 (sec) ---------------- -TotEng = -3266.2856 KinEng = 651.2900 Temp = 301.7877 -PotEng = -3917.5756 E_bond = 0.0580 E_angle = 1.2364 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1624 -E_coul = 27050.9956 E_long = -31734.0280 Press = 1142.3026 -Volume = 10863.9628 -SHAKE stats (type/ave/delta) on step 2170000 - 2 0.957054 5.22967e-06 - 2 104.52 0.000480017 ----------------- Step 2170000 ----- CPU = 20691.6042 (sec) ---------------- -TotEng = -3272.9273 KinEng = 675.8234 Temp = 313.1557 -PotEng = -3948.7506 E_bond = 0.8222 E_angle = 2.5224 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3045 -E_coul = 27065.0106 E_long = -31734.4103 Press = -399.8811 -Volume = 11090.4381 -SHAKE stats (type/ave/delta) on step 2175000 - 2 0.956982 4.94784e-06 - 2 104.52 0.000392245 ----------------- Step 2175000 ----- CPU = 20739.3712 (sec) ---------------- -TotEng = -3266.1540 KinEng = 637.6785 Temp = 295.4805 -PotEng = -3903.8324 E_bond = 0.5856 E_angle = 1.0879 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.2844 -E_coul = 27164.9715 E_long = -31737.7619 Press = -956.2105 -Volume = 11002.4208 -SHAKE stats (type/ave/delta) on step 2180000 - 2 0.956987 9.19998e-06 - 2 104.52 0.00079501 ----------------- Step 2180000 ----- CPU = 20786.8514 (sec) ---------------- -TotEng = -3317.9472 KinEng = 639.3141 Temp = 296.2384 -PotEng = -3957.2613 E_bond = 0.6007 E_angle = 1.4514 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2271 -E_coul = 27046.8431 E_long = -31739.3837 Press = -214.9931 -Volume = 11034.7589 -SHAKE stats (type/ave/delta) on step 2185000 - 2 0.957003 5.91898e-06 - 2 104.52 0.000498249 ----------------- Step 2185000 ----- CPU = 20834.4185 (sec) ---------------- -TotEng = -3327.0166 KinEng = 635.7150 Temp = 294.5707 -PotEng = -3962.7315 E_bond = 1.7686 E_angle = 1.8819 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.4634 -E_coul = 27034.7576 E_long = -31738.6031 Press = -268.1233 -Volume = 11044.5061 -SHAKE stats (type/ave/delta) on step 2190000 - 2 0.957003 1.53275e-05 - 2 104.52 0.00175724 ----------------- Step 2190000 ----- CPU = 20882.3311 (sec) ---------------- -TotEng = -3320.4345 KinEng = 671.3130 Temp = 311.0658 -PotEng = -3991.7475 E_bond = 2.6866 E_angle = 0.4724 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.9522 -E_coul = 26973.5280 E_long = -31737.3867 Press = 532.8270 -Volume = 10817.5013 -SHAKE stats (type/ave/delta) on step 2195000 - 2 0.956958 7.19369e-06 - 2 104.52 0.000731135 ----------------- Step 2195000 ----- CPU = 20929.5619 (sec) ---------------- -TotEng = -3294.8474 KinEng = 657.1361 Temp = 304.4966 -PotEng = -3951.9835 E_bond = 0.4338 E_angle = 1.2635 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3162 -E_coul = 27044.6057 E_long = -31734.6028 Press = -628.9591 -Volume = 11347.6522 -SHAKE stats (type/ave/delta) on step 2200000 - 2 0.957036 4.53987e-06 - 2 104.52 0.000380317 ----------------- Step 2200000 ----- CPU = 20977.4012 (sec) ---------------- -TotEng = -3314.6488 KinEng = 632.8135 Temp = 293.2263 -PotEng = -3947.4623 E_bond = 1.0934 E_angle = 1.8395 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2157 -E_coul = 27015.0773 E_long = -31737.6882 Press = 608.4468 -Volume = 11019.8283 -SHAKE stats (type/ave/delta) on step 2205000 - 2 0.957005 6.15414e-06 - 2 104.52 0.000479957 ----------------- Step 2205000 ----- CPU = 21026.0229 (sec) ---------------- -TotEng = -3239.6451 KinEng = 675.7127 Temp = 313.1044 -PotEng = -3915.3578 E_bond = 2.6551 E_angle = 1.1257 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.6816 -E_coul = 27122.4983 E_long = -31737.3185 Press = -662.9655 -Volume = 10948.1892 -SHAKE stats (type/ave/delta) on step 2210000 - 2 0.957039 9.45652e-06 - 2 104.52 0.000830135 ----------------- Step 2210000 ----- CPU = 21074.8764 (sec) ---------------- -TotEng = -3280.3908 KinEng = 652.7087 Temp = 302.4451 -PotEng = -3933.0995 E_bond = 3.7132 E_angle = 0.9099 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1792 -E_coul = 27086.4879 E_long = -31734.3897 Press = -782.5441 -Volume = 11051.2318 -SHAKE stats (type/ave/delta) on step 2215000 - 2 0.956987 7.15381e-06 - 2 104.52 0.000736267 ----------------- Step 2215000 ----- CPU = 21123.6034 (sec) ---------------- -TotEng = -3270.8423 KinEng = 632.7816 Temp = 293.2115 -PotEng = -3903.6239 E_bond = 1.1865 E_angle = 0.6571 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.1570 -E_coul = 27054.8842 E_long = -31736.5087 Press = 1407.9303 -Volume = 10822.9341 -SHAKE stats (type/ave/delta) on step 2220000 - 2 0.956947 5.19294e-06 - 2 104.52 0.000443711 ----------------- Step 2220000 ----- CPU = 21172.1535 (sec) ---------------- -TotEng = -3273.8395 KinEng = 618.8056 Temp = 286.7354 -PotEng = -3892.6451 E_bond = 1.3302 E_angle = 1.8402 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3363 -E_coul = 27121.3066 E_long = -31733.4584 Press = 185.5441 -Volume = 10937.0451 -SHAKE stats (type/ave/delta) on step 2225000 - 2 0.957015 8.88246e-06 - 2 104.52 0.000814162 ----------------- Step 2225000 ----- CPU = 21220.3490 (sec) ---------------- -TotEng = -3355.7500 KinEng = 622.2403 Temp = 288.3270 -PotEng = -3977.9904 E_bond = 0.8435 E_angle = 0.5897 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4522 -E_coul = 26988.7628 E_long = -31736.6385 Press = -88.1458 -Volume = 11197.6972 -SHAKE stats (type/ave/delta) on step 2230000 - 2 0.956966 4.2675e-06 - 2 104.52 0.000374729 ----------------- Step 2230000 ----- CPU = 21268.8942 (sec) ---------------- -TotEng = -3340.9118 KinEng = 629.4039 Temp = 291.6463 -PotEng = -3970.3157 E_bond = 0.5177 E_angle = 2.1909 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2565 -E_coul = 27055.2136 E_long = -31736.4945 Press = -713.0786 -Volume = 10846.5685 -SHAKE stats (type/ave/delta) on step 2235000 - 2 0.957022 8.81386e-06 - 2 104.52 0.00058838 ----------------- Step 2235000 ----- CPU = 21317.6841 (sec) ---------------- -TotEng = -3312.1637 KinEng = 668.4165 Temp = 309.7236 -PotEng = -3980.5802 E_bond = 0.2461 E_angle = 1.2266 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1102 -E_coul = 26983.1306 E_long = -31736.2938 Press = 665.8778 -Volume = 10814.5630 -SHAKE stats (type/ave/delta) on step 2240000 - 2 0.95704 1.06728e-05 - 2 104.52 0.000678074 ----------------- Step 2240000 ----- CPU = 21365.9022 (sec) ---------------- -TotEng = -3293.5311 KinEng = 651.4771 Temp = 301.8744 -PotEng = -3945.0082 E_bond = 2.0080 E_angle = 1.9256 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6706 -E_coul = 27071.1065 E_long = -31739.7188 Press = -491.1946 -Volume = 11045.1366 -SHAKE stats (type/ave/delta) on step 2245000 - 2 0.956987 5.29612e-06 - 2 104.52 0.00043066 ----------------- Step 2245000 ----- CPU = 21413.4275 (sec) ---------------- -TotEng = -3238.2400 KinEng = 640.6319 Temp = 296.8491 -PotEng = -3878.8719 E_bond = 1.4058 E_angle = 2.9383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.5683 -E_coul = 27175.3988 E_long = -31733.1830 Press = -1089.1387 -Volume = 11226.9158 -SHAKE stats (type/ave/delta) on step 2250000 - 2 0.956973 4.59917e-06 - 2 104.52 0.000375651 ----------------- Step 2250000 ----- CPU = 21460.9390 (sec) ---------------- -TotEng = -3255.8854 KinEng = 630.5709 Temp = 292.1871 -PotEng = -3886.4563 E_bond = 1.6758 E_angle = 1.0710 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.5268 -E_coul = 27147.0518 E_long = -31735.7818 Press = -945.5488 -Volume = 11275.1501 -SHAKE stats (type/ave/delta) on step 2255000 - 2 0.956939 9.67457e-06 - 2 104.52 0.000872883 ----------------- Step 2255000 ----- CPU = 21506.3398 (sec) ---------------- -TotEng = -3240.1982 KinEng = 664.5739 Temp = 307.9431 -PotEng = -3904.7721 E_bond = 0.4312 E_angle = 1.0194 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 630.8492 -E_coul = 27200.1352 E_long = -31737.2072 Press = -1687.2300 -Volume = 11021.2675 -SHAKE stats (type/ave/delta) on step 2260000 - 2 0.95703 1.29798e-05 - 2 104.52 0.000648982 ----------------- Step 2260000 ----- CPU = 21551.8527 (sec) ---------------- -TotEng = -3282.9730 KinEng = 631.7931 Temp = 292.7534 -PotEng = -3914.7661 E_bond = 0.2268 E_angle = 2.7072 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2744 -E_coul = 27078.1758 E_long = -31734.1503 Press = 54.1039 -Volume = 10922.9634 -SHAKE stats (type/ave/delta) on step 2265000 - 2 0.957035 7.42468e-06 - 2 104.52 0.000545054 ----------------- Step 2265000 ----- CPU = 21597.5178 (sec) ---------------- -TotEng = -3301.7104 KinEng = 653.1486 Temp = 302.6489 -PotEng = -3954.8591 E_bond = 0.2881 E_angle = 2.9493 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.6599 -E_coul = 27087.7145 E_long = -31736.4709 Press = -1186.7152 -Volume = 11170.4930 -SHAKE stats (type/ave/delta) on step 2270000 - 2 0.957024 5.52326e-06 - 2 104.52 0.000443451 ----------------- Step 2270000 ----- CPU = 21642.8167 (sec) ---------------- -TotEng = -3276.3431 KinEng = 655.3466 Temp = 303.6674 -PotEng = -3931.6897 E_bond = 0.9047 E_angle = 1.3519 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.4984 -E_coul = 27024.4585 E_long = -31736.9032 Press = 1610.4770 -Volume = 10609.9167 -SHAKE stats (type/ave/delta) on step 2275000 - 2 0.956992 6.51295e-06 - 2 104.52 0.00078878 ----------------- Step 2275000 ----- CPU = 21688.2070 (sec) ---------------- -TotEng = -3291.9280 KinEng = 656.6596 Temp = 304.2758 -PotEng = -3948.5875 E_bond = 0.3875 E_angle = 1.3777 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.5863 -E_coul = 27067.6736 E_long = -31737.6127 Press = -224.7311 -Volume = 10948.0592 -SHAKE stats (type/ave/delta) on step 2280000 - 2 0.956976 1.00514e-05 - 2 104.52 0.000610357 ----------------- Step 2280000 ----- CPU = 21736.8912 (sec) ---------------- -TotEng = -3316.6588 KinEng = 666.2796 Temp = 308.7334 -PotEng = -3982.9384 E_bond = 0.8079 E_angle = 0.5722 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4979 -E_coul = 27013.4251 E_long = -31738.2415 Press = -698.5822 -Volume = 11131.2260 -SHAKE stats (type/ave/delta) on step 2285000 - 2 0.956969 5.29663e-06 - 2 104.52 0.000496851 ----------------- Step 2285000 ----- CPU = 21784.9936 (sec) ---------------- -TotEng = -3277.8060 KinEng = 651.2660 Temp = 301.7766 -PotEng = -3929.0719 E_bond = 0.5906 E_angle = 1.7032 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1332 -E_coul = 27055.2896 E_long = -31733.7885 Press = 58.8377 -Volume = 11168.5988 -SHAKE stats (type/ave/delta) on step 2290000 - 2 0.956987 1.54635e-05 - 2 104.52 0.00140327 ----------------- Step 2290000 ----- CPU = 21832.8303 (sec) ---------------- -TotEng = -3267.9925 KinEng = 649.9538 Temp = 301.1685 -PotEng = -3917.9463 E_bond = 0.9597 E_angle = 1.3229 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6025 -E_coul = 27105.0128 E_long = -31736.8441 Press = -84.0372 -Volume = 10847.6606 -SHAKE stats (type/ave/delta) on step 2295000 - 2 0.957012 9.78794e-06 - 2 104.52 0.00083845 ----------------- Step 2295000 ----- CPU = 21880.4850 (sec) ---------------- -TotEng = -3257.6843 KinEng = 630.7442 Temp = 292.2674 -PotEng = -3888.4285 E_bond = 0.6379 E_angle = 1.3116 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.0510 -E_coul = 27153.2627 E_long = -31738.6917 Press = -155.5156 -Volume = 10913.0700 -SHAKE stats (type/ave/delta) on step 2300000 - 2 0.956953 4.976e-06 - 2 104.52 0.0005661 ----------------- Step 2300000 ----- CPU = 21928.6777 (sec) ---------------- -TotEng = -3290.0187 KinEng = 656.3824 Temp = 304.1474 -PotEng = -3946.4011 E_bond = 0.1122 E_angle = 2.6029 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8571 -E_coul = 27092.0043 E_long = -31735.9775 Press = -987.7793 -Volume = 10967.0908 -SHAKE stats (type/ave/delta) on step 2305000 - 2 0.956934 8.14907e-06 - 2 104.52 0.000871308 ----------------- Step 2305000 ----- CPU = 21976.6654 (sec) ---------------- -TotEng = -3224.3595 KinEng = 661.4308 Temp = 306.4867 -PotEng = -3885.7903 E_bond = 0.2302 E_angle = 2.4210 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 642.5722 -E_coul = 27205.2238 E_long = -31736.2375 Press = -1501.8498 -Volume = 11108.9386 -SHAKE stats (type/ave/delta) on step 2310000 - 2 0.957031 7.64921e-06 - 2 104.52 0.000755676 ----------------- Step 2310000 ----- CPU = 22024.2214 (sec) ---------------- -TotEng = -3357.6972 KinEng = 610.4385 Temp = 282.8584 -PotEng = -3968.1357 E_bond = 0.8202 E_angle = 0.7568 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.6377 -E_coul = 27041.2717 E_long = -31738.6221 Press = -538.1882 -Volume = 11094.5928 -SHAKE stats (type/ave/delta) on step 2315000 - 2 0.95692 6.27253e-06 - 2 104.52 0.000453879 ----------------- Step 2315000 ----- CPU = 22072.6273 (sec) ---------------- -TotEng = -3341.3473 KinEng = 640.4876 Temp = 296.7822 -PotEng = -3981.8349 E_bond = 0.0952 E_angle = 1.1038 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2288 -E_coul = 26996.7984 E_long = -31735.0611 Press = -109.7200 -Volume = 11072.4413 -SHAKE stats (type/ave/delta) on step 2320000 - 2 0.957083 8.13305e-06 - 2 104.52 0.000781041 ----------------- Step 2320000 ----- CPU = 22120.7469 (sec) ---------------- -TotEng = -3256.3365 KinEng = 682.7237 Temp = 316.3531 -PotEng = -3939.0603 E_bond = 0.6076 E_angle = 0.9394 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.0266 -E_coul = 27084.1947 E_long = -31732.8285 Press = -694.4769 -Volume = 11143.2988 -SHAKE stats (type/ave/delta) on step 2325000 - 2 0.957039 5.90568e-06 - 2 104.52 0.000460353 ----------------- Step 2325000 ----- CPU = 22168.3529 (sec) ---------------- -TotEng = -3265.9504 KinEng = 688.0735 Temp = 318.8321 -PotEng = -3954.0239 E_bond = 0.5792 E_angle = 1.3432 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0357 -E_coul = 27040.2447 E_long = -31736.2267 Press = 157.0943 -Volume = 10865.7861 -SHAKE stats (type/ave/delta) on step 2330000 - 2 0.956974 7.36079e-06 - 2 104.52 0.000704208 ----------------- Step 2330000 ----- CPU = 22217.0161 (sec) ---------------- -TotEng = -3310.4298 KinEng = 640.3671 Temp = 296.7264 -PotEng = -3950.7968 E_bond = 0.3421 E_angle = 0.3403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5687 -E_coul = 27031.8932 E_long = -31737.9412 Press = 62.4059 -Volume = 11092.6754 -SHAKE stats (type/ave/delta) on step 2335000 - 2 0.957011 1.51794e-05 - 2 104.52 0.000898295 ----------------- Step 2335000 ----- CPU = 22264.3821 (sec) ---------------- -TotEng = -3338.1237 KinEng = 638.7919 Temp = 295.9965 -PotEng = -3976.9156 E_bond = 0.2284 E_angle = 2.0150 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.0607 -E_coul = 26947.6788 E_long = -31737.8985 Press = 1257.9914 -Volume = 11012.4863 -SHAKE stats (type/ave/delta) on step 2340000 - 2 0.956991 7.73991e-06 - 2 104.52 0.00068234 ----------------- Step 2340000 ----- CPU = 22312.0430 (sec) ---------------- -TotEng = -3323.6928 KinEng = 651.1610 Temp = 301.7279 -PotEng = -3974.8539 E_bond = 0.4296 E_angle = 0.6769 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.2428 -E_coul = 27047.3574 E_long = -31739.5605 Press = -703.6167 -Volume = 11067.8711 -SHAKE stats (type/ave/delta) on step 2345000 - 2 0.956998 1.061e-05 - 2 104.52 0.00097183 ----------------- Step 2345000 ----- CPU = 22360.0245 (sec) ---------------- -TotEng = -3260.1623 KinEng = 662.8055 Temp = 307.1236 -PotEng = -3922.9679 E_bond = 0.7603 E_angle = 0.3585 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7727 -E_coul = 27073.0117 E_long = -31736.8711 Press = 436.6507 -Volume = 10889.4035 -SHAKE stats (type/ave/delta) on step 2350000 - 2 0.956986 5.322e-06 - 2 104.52 0.00047669 ----------------- Step 2350000 ----- CPU = 22408.3188 (sec) ---------------- -TotEng = -3292.7564 KinEng = 659.7433 Temp = 305.7047 -PotEng = -3952.4997 E_bond = 1.2559 E_angle = 1.1423 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5067 -E_coul = 27082.1582 E_long = -31738.5629 Press = -722.0537 -Volume = 11047.0488 -SHAKE stats (type/ave/delta) on step 2355000 - 2 0.957027 1.00096e-05 - 2 104.52 0.00079093 ----------------- Step 2355000 ----- CPU = 22457.5556 (sec) ---------------- -TotEng = -3271.7967 KinEng = 626.9596 Temp = 290.5138 -PotEng = -3898.7563 E_bond = 0.4841 E_angle = 0.9237 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.6767 -E_coul = 27158.6282 E_long = -31737.4691 Press = -616.5026 -Volume = 10935.6520 -SHAKE stats (type/ave/delta) on step 2360000 - 2 0.957049 6.37222e-06 - 2 104.52 0.000598784 ----------------- Step 2360000 ----- CPU = 22506.0232 (sec) ---------------- -TotEng = -3232.0727 KinEng = 652.8128 Temp = 302.4933 -PotEng = -3884.8855 E_bond = 0.3219 E_angle = 1.2355 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3735 -E_coul = 27096.7828 E_long = -31732.5991 Press = 206.7949 -Volume = 11220.4551 -SHAKE stats (type/ave/delta) on step 2365000 - 2 0.957025 7.81676e-06 - 2 104.52 0.000802034 ----------------- Step 2365000 ----- CPU = 22554.2383 (sec) ---------------- -TotEng = -3305.9959 KinEng = 635.3891 Temp = 294.4197 -PotEng = -3941.3850 E_bond = 1.8138 E_angle = 1.7082 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.6704 -E_coul = 27081.7315 E_long = -31735.3089 Press = -655.8621 -Volume = 10889.7435 -SHAKE stats (type/ave/delta) on step 2370000 - 2 0.957031 8.42076e-06 - 2 104.52 0.00074654 ----------------- Step 2370000 ----- CPU = 22602.6845 (sec) ---------------- -TotEng = -3258.4836 KinEng = 662.9366 Temp = 307.1844 -PotEng = -3921.4202 E_bond = 1.0788 E_angle = 1.1015 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.1128 -E_coul = 27067.5799 E_long = -31737.2932 Press = 620.0008 -Volume = 10898.1046 -SHAKE stats (type/ave/delta) on step 2375000 - 2 0.957004 9.31263e-06 - 2 104.52 0.000745407 ----------------- Step 2375000 ----- CPU = 22650.3173 (sec) ---------------- -TotEng = -3291.1810 KinEng = 653.3217 Temp = 302.7291 -PotEng = -3944.5027 E_bond = 0.4784 E_angle = 0.9291 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5623 -E_coul = 27008.4684 E_long = -31736.9408 Press = 821.0804 -Volume = 11036.5725 -SHAKE stats (type/ave/delta) on step 2380000 - 2 0.957006 5.80047e-06 - 2 104.52 0.000427083 ----------------- Step 2380000 ----- CPU = 22695.0997 (sec) ---------------- -TotEng = -3312.9291 KinEng = 640.2586 Temp = 296.6761 -PotEng = -3953.1877 E_bond = 0.5018 E_angle = 0.9992 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1945 -E_coul = 27063.3208 E_long = -31738.2041 Press = -100.4428 -Volume = 10858.0229 -SHAKE stats (type/ave/delta) on step 2385000 - 2 0.956992 6.22943e-06 - 2 104.52 0.000529974 ----------------- Step 2385000 ----- CPU = 22739.9885 (sec) ---------------- -TotEng = -3211.0516 KinEng = 654.5269 Temp = 303.2876 -PotEng = -3865.5785 E_bond = 1.1576 E_angle = 0.3608 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7400 -E_coul = 27151.3674 E_long = -31735.2043 Press = 111.7950 -Volume = 10978.4139 -SHAKE stats (type/ave/delta) on step 2390000 - 2 0.956987 8.87829e-06 - 2 104.52 0.000960968 ----------------- Step 2390000 ----- CPU = 22785.3863 (sec) ---------------- -TotEng = -3290.5629 KinEng = 637.5816 Temp = 295.4356 -PotEng = -3928.1445 E_bond = 0.8223 E_angle = 0.4640 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.8649 -E_coul = 27099.6337 E_long = -31737.9294 Press = -442.4594 -Volume = 10998.0330 -SHAKE stats (type/ave/delta) on step 2395000 - 2 0.956981 5.37462e-06 - 2 104.52 0.000422199 ----------------- Step 2395000 ----- CPU = 22831.5600 (sec) ---------------- -TotEng = -3330.9780 KinEng = 642.1436 Temp = 297.5495 -PotEng = -3973.1216 E_bond = 0.3166 E_angle = 0.7222 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2425 -E_coul = 27073.6498 E_long = -31738.0526 Press = -609.1824 -Volume = 10762.8302 -SHAKE stats (type/ave/delta) on step 2400000 - 2 0.957058 6.00919e-06 - 2 104.52 0.000559939 ----------------- Step 2400000 ----- CPU = 22877.7808 (sec) ---------------- -TotEng = -3283.3067 KinEng = 630.0904 Temp = 291.9645 -PotEng = -3913.3971 E_bond = 1.8366 E_angle = 0.3685 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4341 -E_coul = 27088.6158 E_long = -31735.6523 Press = 691.2850 -Volume = 10657.9516 -SHAKE stats (type/ave/delta) on step 2405000 - 2 0.957024 1.0217e-05 - 2 104.52 0.000880325 ----------------- Step 2405000 ----- CPU = 22926.2329 (sec) ---------------- -TotEng = -3313.0232 KinEng = 658.5880 Temp = 305.1694 -PotEng = -3971.6111 E_bond = 0.5531 E_angle = 1.2528 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1064 -E_coul = 26994.6667 E_long = -31739.1901 Press = 681.5777 -Volume = 10881.5470 -SHAKE stats (type/ave/delta) on step 2410000 - 2 0.956972 1.20061e-05 - 2 104.52 0.000871859 ----------------- Step 2410000 ----- CPU = 22974.2014 (sec) ---------------- -TotEng = -3250.8072 KinEng = 656.7202 Temp = 304.3039 -PotEng = -3907.5274 E_bond = 1.4756 E_angle = 2.4054 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6381 -E_coul = 27093.4890 E_long = -31738.5355 Press = 310.3525 -Volume = 11025.9670 -SHAKE stats (type/ave/delta) on step 2415000 - 2 0.957072 6.57319e-06 - 2 104.52 0.000480464 ----------------- Step 2415000 ----- CPU = 23022.7372 (sec) ---------------- -TotEng = -3281.6683 KinEng = 652.8339 Temp = 302.5031 -PotEng = -3934.5022 E_bond = 1.0796 E_angle = 0.5642 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3112 -E_coul = 27054.6553 E_long = -31737.1125 Press = 397.2494 -Volume = 10824.4866 -SHAKE stats (type/ave/delta) on step 2420000 - 2 0.957014 9.57495e-06 - 2 104.52 0.000936738 ----------------- Step 2420000 ----- CPU = 23071.6387 (sec) ---------------- -TotEng = -3301.3862 KinEng = 637.7079 Temp = 295.4942 -PotEng = -3939.0941 E_bond = 0.7404 E_angle = 0.8948 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.6206 -E_coul = 26989.5455 E_long = -31734.8954 Press = 1143.0496 -Volume = 11283.2803 -SHAKE stats (type/ave/delta) on step 2425000 - 2 0.956948 8.48438e-06 - 2 104.52 0.000891214 ----------------- Step 2425000 ----- CPU = 23120.0483 (sec) ---------------- -TotEng = -3294.0387 KinEng = 644.7298 Temp = 298.7479 -PotEng = -3938.7685 E_bond = 2.0097 E_angle = 1.8725 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1022 -E_coul = 27063.8039 E_long = -31736.5568 Press = -202.9443 -Volume = 10914.9118 -SHAKE stats (type/ave/delta) on step 2430000 - 2 0.956974 5.27285e-06 - 2 104.52 0.000387484 ----------------- Step 2430000 ----- CPU = 23167.1373 (sec) ---------------- -TotEng = -3215.7629 KinEng = 687.6763 Temp = 318.6480 -PotEng = -3903.4392 E_bond = 4.4661 E_angle = 1.3994 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9760 -E_coul = 27131.0483 E_long = -31736.3290 Press = -246.5748 -Volume = 11055.6696 -SHAKE stats (type/ave/delta) on step 2435000 - 2 0.956947 6.6191e-06 - 2 104.52 0.000554268 ----------------- Step 2435000 ----- CPU = 23215.9837 (sec) ---------------- -TotEng = -3308.5729 KinEng = 633.9095 Temp = 293.7341 -PotEng = -3942.4825 E_bond = 3.2837 E_angle = 2.2051 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6248 -E_coul = 27021.1130 E_long = -31736.7090 Press = 606.4568 -Volume = 11106.8656 -SHAKE stats (type/ave/delta) on step 2440000 - 2 0.956962 6.98849e-06 - 2 104.52 0.000429454 ----------------- Step 2440000 ----- CPU = 23264.3883 (sec) ---------------- -TotEng = -3318.5274 KinEng = 646.5790 Temp = 299.6048 -PotEng = -3965.1064 E_bond = 2.5543 E_angle = 1.5975 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.7592 -E_coul = 26973.2443 E_long = -31738.2616 Press = 889.2526 -Volume = 11096.2893 -SHAKE stats (type/ave/delta) on step 2445000 - 2 0.95699 1.70064e-05 - 2 104.52 0.00115672 ----------------- Step 2445000 ----- CPU = 23312.1262 (sec) ---------------- -TotEng = -3270.6260 KinEng = 662.8960 Temp = 307.1656 -PotEng = -3933.5219 E_bond = 1.3193 E_angle = 1.6240 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.9404 -E_coul = 27019.3799 E_long = -31732.7856 Press = 846.2894 -Volume = 11015.8973 -SHAKE stats (type/ave/delta) on step 2450000 - 2 0.957005 4.01474e-06 - 2 104.52 0.000377848 ----------------- Step 2450000 ----- CPU = 23360.3875 (sec) ---------------- -TotEng = -3222.0469 KinEng = 658.8555 Temp = 305.2933 -PotEng = -3880.9024 E_bond = 5.0192 E_angle = 1.3392 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.4939 -E_coul = 27159.7051 E_long = -31738.4599 Press = -270.4907 -Volume = 11035.3301 -SHAKE stats (type/ave/delta) on step 2455000 - 2 0.957037 1.25674e-05 - 2 104.52 0.000952326 ----------------- Step 2455000 ----- CPU = 23408.1773 (sec) ---------------- -TotEng = -3390.5689 KinEng = 630.9475 Temp = 292.3616 -PotEng = -4021.5164 E_bond = 2.8574 E_angle = 1.7839 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7788 -E_coul = 26925.7261 E_long = -31737.6626 Press = 197.1428 -Volume = 10996.2520 -SHAKE stats (type/ave/delta) on step 2460000 - 2 0.956998 6.37274e-06 - 2 104.52 0.00050904 ----------------- Step 2460000 ----- CPU = 23455.9645 (sec) ---------------- -TotEng = -3325.3592 KinEng = 677.7436 Temp = 314.0455 -PotEng = -4003.1029 E_bond = 0.4546 E_angle = 1.1532 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9940 -E_coul = 26995.1870 E_long = -31738.8918 Press = -399.9313 -Volume = 10952.6515 -SHAKE stats (type/ave/delta) on step 2465000 - 2 0.957012 4.67415e-06 - 2 104.52 0.000383605 ----------------- Step 2465000 ----- CPU = 23504.7508 (sec) ---------------- -TotEng = -3232.4121 KinEng = 661.6677 Temp = 306.5964 -PotEng = -3894.0798 E_bond = 5.0292 E_angle = 1.0085 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.1479 -E_coul = 27113.7909 E_long = -31737.0563 Press = 129.1084 -Volume = 10887.3271 -SHAKE stats (type/ave/delta) on step 2470000 - 2 0.956992 6.2081e-06 - 2 104.52 0.000440472 ----------------- Step 2470000 ----- CPU = 23551.6600 (sec) ---------------- -TotEng = -3341.3691 KinEng = 626.6821 Temp = 290.3852 -PotEng = -3968.0512 E_bond = 1.0364 E_angle = 1.5383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5976 -E_coul = 26991.9249 E_long = -31737.1484 Press = 606.4567 -Volume = 11002.3112 -SHAKE stats (type/ave/delta) on step 2475000 - 2 0.957002 6.71265e-06 - 2 104.52 0.000653129 ----------------- Step 2475000 ----- CPU = 23599.0365 (sec) ---------------- -TotEng = -3261.3067 KinEng = 652.1356 Temp = 302.1795 -PotEng = -3913.4424 E_bond = 2.2628 E_angle = 2.7389 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.1057 -E_coul = 27072.9833 E_long = -31737.5331 Press = 737.7716 -Volume = 10814.0567 -SHAKE stats (type/ave/delta) on step 2480000 - 2 0.956942 7.10203e-06 - 2 104.52 0.000523597 ----------------- Step 2480000 ----- CPU = 23645.9160 (sec) ---------------- -TotEng = -3347.1738 KinEng = 648.4591 Temp = 300.4760 -PotEng = -3995.6330 E_bond = 1.7456 E_angle = 1.2782 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.3207 -E_coul = 26944.0738 E_long = -31738.0513 Press = 684.6647 -Volume = 11035.1005 -SHAKE stats (type/ave/delta) on step 2485000 - 2 0.957032 2.32183e-05 - 2 104.52 0.00221894 ----------------- Step 2485000 ----- CPU = 23693.4888 (sec) ---------------- -TotEng = -3335.2406 KinEng = 631.3934 Temp = 292.5682 -PotEng = -3966.6340 E_bond = 0.8727 E_angle = 0.9169 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5871 -E_coul = 27001.5163 E_long = -31737.5269 Press = 604.4127 -Volume = 10844.8004 -SHAKE stats (type/ave/delta) on step 2490000 - 2 0.957031 9.01483e-06 - 2 104.52 0.00056211 ----------------- Step 2490000 ----- CPU = 23741.6188 (sec) ---------------- -TotEng = -3182.4998 KinEng = 679.9973 Temp = 315.0898 -PotEng = -3862.4971 E_bond = 1.8181 E_angle = 1.8949 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7172 -E_coul = 27146.0785 E_long = -31729.0057 Press = 366.7564 -Volume = 11144.9440 -SHAKE stats (type/ave/delta) on step 2495000 - 2 0.957008 5.61385e-06 - 2 104.52 0.000448944 ----------------- Step 2495000 ----- CPU = 23789.4192 (sec) ---------------- -TotEng = -3334.8737 KinEng = 631.1025 Temp = 292.4334 -PotEng = -3965.9762 E_bond = 1.1228 E_angle = 0.5136 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3161 -E_coul = 27049.4572 E_long = -31734.3859 Press = -662.4177 -Volume = 10987.0137 -SHAKE stats (type/ave/delta) on step 2500000 - 2 0.957014 7.43193e-06 - 2 104.52 0.000522625 ----------------- Step 2500000 ----- CPU = 23836.2792 (sec) ---------------- -TotEng = -3293.3859 KinEng = 664.3974 Temp = 307.8613 -PotEng = -3957.7833 E_bond = 0.2598 E_angle = 2.1941 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8770 -E_coul = 27031.6851 E_long = -31737.7992 Press = -84.5382 -Volume = 11136.5856 -Loop time of 23836.3 on 6 procs for 2500000 steps with 1085 atoms +E_coul = 27014.1152 E_long = -31741.5168 Press = 260.2012 +Volume = 10941.6639 +---------------- Step 1870000 ----- CPU = 10153.7053 (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 = 10180.8223 (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 = 10207.8314 (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 = 10235.8468 (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 = 10262.9390 (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 = 10289.9011 (sec) ---------------- +TotEng = -3326.4808 KinEng = 623.8377 Temp = 289.0671 +PotEng = -3950.3184 E_bond = 1.0581 E_angle = 2.3904 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.8927 +E_coul = 27059.1936 E_long = -31742.8532 Press = -204.6965 +Volume = 11000.5409 +adapt lambda = 0.95 q1 = -0.228 q2 = 0.057 +---------------- Step 1900000 ----- CPU = 10317.1778 (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 = 10342.3554 (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 = 10368.0542 (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 = 10393.6522 (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 = 10418.7999 (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 = 10445.8107 (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 = 10473.2442 (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 = 10500.5836 (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 = 10528.1724 (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 = 10555.7128 (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 = 10582.9537 (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 = 10610.7076 (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 = 10638.1205 (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 = 10665.2890 (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 = 10692.4943 (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 = 10719.4302 (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 = 10747.0685 (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 = 10774.3664 (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 = 10801.7363 (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 = 10829.9137 (sec) ---------------- +TotEng = -3283.5610 KinEng = 674.8298 Temp = 312.6953 +PotEng = -3958.3907 E_bond = 3.4280 E_angle = 1.6842 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0602 +E_coul = 27030.2554 E_long = -31744.8187 Press = -172.7393 +Volume = 11183.7111 +adapt lambda = 1 q1 = -0.24 q2 = 0.06 +---------------- Step 2000000 ----- CPU = 10857.0905 (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 10857.1 on 12 procs (12 MPI x 1 OpenMP) for 2000000 steps with 1085 atoms -Pair time (%) = 17827.8 (74.7927) -Bond time (%) = 2.80231 (0.0117565) -Kspce time (%) = 2777.91 (11.6541) -Neigh time (%) = 656.521 (2.75429) -Comm time (%) = 891.344 (3.73944) -Outpt time (%) = 0.0957923 (0.000401876) -Other time (%) = 1679.82 (7.0473) +Pair time (%) = 7333.78 (67.5483) +Bond time (%) = 1.48827 (0.0137078) +Kspce time (%) = 1750.97 (16.1275) +Neigh time (%) = 139.228 (1.28237) +Comm time (%) = 619.275 (5.70388) +Outpt time (%) = 0.058737 (0.000541001) +Other time (%) = 1012.29 (9.32377) -Nlocal: 180.833 ave 189 max 168 min -Histogram: 1 0 0 1 0 1 0 0 2 1 -Nghost: 5074.67 ave 5150 max 5007 min -Histogram: 1 1 0 1 0 0 1 1 0 1 -Neighs: 67782.8 ave 74311 max 59390 min -Histogram: 1 0 0 1 0 1 0 2 0 1 +Nlocal: 90.4167 ave 105 max 79 min +Histogram: 2 0 0 2 4 2 1 0 0 1 +Nghost: 3971.75 ave 4040 max 3921 min +Histogram: 2 1 1 1 3 0 2 1 0 1 +Neighs: 34779.7 ave 39707 max 29889 min +Histogram: 1 1 1 0 1 5 1 1 0 1 -Total # of neighbors = 406697 -Ave neighs/atom = 374.836 +Total # of neighbors = 417356 +Ave neighs/atom = 384.66 Ave special neighs/atom = 2.00922 -Neighbor list builds = 198473 -Dangerous builds = 23398 +Neighbor list builds = 80940 +Dangerous builds = 0 # write_restart restart.*.lmp write_data data.*.lmp PPPM initialization ... - G vector (1/distance) = 0.28529 + extracting TIP4P info from pair style + G vector (1/distance) = 0.28598 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0147887 - estimated relative force accuracy = 4.45358e-05 + estimated absolute RMS force accuracy = 0.0144038 + estimated relative force accuracy = 4.33768e-05 using double precision FFTs - 3d grid and FFT values/proc = 3696 675 + 3d grid and FFT values/proc = 2352 450 diff --git a/examples/USER/fep/CH4hyd/fdti10/fdti10.lmp b/examples/USER/fep/CH4hyd/fdti10/fdti10.lmp index a841ef85e2..764cef4c77 100644 --- a/examples/USER/fep/CH4hyd/fdti10/fdti10.lmp +++ b/examples/USER/fep/CH4hyd/fdti10/fdti10.lmp @@ -1,22 +1,22 @@ -# Time-averaged data for fix fFEP -# TimeStep c_cFEP[1] c_cFEP[2] -125000 0.00652155 0.989123 -250000 0.00572718 0.990445 -375000 0.00506788 0.991544 -500000 0.00448303 0.992522 -625000 0.00370796 0.993818 -750000 0.00277535 0.995385 -875000 0.00230833 0.996171 -1000000 0.000982551 0.998409 -1125000 0.000314678 0.99954 -1250000 -0.000839025 1.0015 -1375000 -0.00155615 1.00273 -1500000 -0.00320598 1.00553 -1625000 -0.00587133 1.01011 -1750000 -0.00867306 1.01495 -1875000 -0.0134768 1.02327 -2000000 -0.0229314 1.03995 -2125000 -0.0282333 1.04896 -2250000 -0.0202762 1.03477 -2375000 -0.0123279 1.02096 -2500000 -0.00546203 1.00923 +# Time-averaged data for fix FEP +# TimeStep c_FEP[1] c_FEP[2] +100000 0.00671766 0.988799 +200000 0.00591179 0.990139 +300000 0.00495535 0.991733 +400000 0.00428164 0.992859 +500000 0.00367253 0.993879 +600000 0.00334988 0.994424 +700000 0.00246906 0.995908 +800000 0.00139088 0.997725 +900000 0.000491084 0.99924 +1000000 0.000615407 0.999044 +1100000 -0.00172714 1.00302 +1200000 -0.00333962 1.00579 +1300000 -0.0040424 1.00699 +1400000 -0.0102385 1.01763 +1500000 -0.0173611 1.03006 +1600000 -0.0243837 1.04234 +1700000 -0.0211518 1.03654 +1800000 -0.0220119 1.03776 +1900000 -0.013304 1.02261 +2000000 -0.00648381 1.01095 diff --git a/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp b/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp index b6b9583dba..c9fdc56a6f 100644 --- a/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp +++ b/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp @@ -30,51 +30,53 @@ pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # C4H Hw pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 1.0 # H Ow pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # H Hw -variable nsteps equal 2500000 -variable nprint equal ${nsteps}/500 -variable ndump equal ${nsteps}/100 +variable TK equal 300.0 +variable PBAR equal 1.0 -variable temp equal 300.0 -variable press equal 1.0 - -fix fSHAKE all shake 0.0001 20 ${nprint} b 2 a 2 +fix SHAKE all shake 0.0001 20 0 b 2 a 2 neighbor 2.0 bin -timestep 2.0 +timestep 1.0 -velocity all create ${temp} 12345 +velocity all create ${TK} 12345 thermo_style multi -thermo ${nprint} +thermo 5000 -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 1000 +fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000 -run 250000 +run 100000 reset_timestep 0 variable lambda equal ramp(1.0,0.0) +variable q1 equal -0.24*v_lambda +variable q2 equal 0.06*v_lambda -fix fADAPT all adapt/fep 125000 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda after yes +fix ADAPT all adapt/fep 100000 & + pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda & + atom charge 1 v_q1 & + atom charge 2 v_q2 & + after yes +fix PRINT all print 100000 "adapt lambda = ${lambda} q1 = ${q1} q2 = ${q2}" + variable dlambda equal -0.002 +variable dq1 equal -0.24*v_dlambda +variable dq2 equal 0.06*v_dlambda -compute cFEP all fep ${temp} pair lj/cut/tip4p/long/soft lambda 1*2 3*4 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 -fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fdti10.lmp +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti10.lmp -# compute cRDF all rdf 100 3 3 3 4 4 4 -# fix fRDF all ave/time 2000 500 ${nsteps} c_cRDF file rdf.lammps mode vector +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 -group owater type 3 -compute cMSD owater msd -fix fMSD owater ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C H O H - -run ${nsteps} +run 2000000 # write_restart restart.*.lmp write_data data.*.lmp diff --git a/examples/USER/fep/CH4hyd/fdti10/log.lammps b/examples/USER/fep/CH4hyd/fdti10/log.lammps index 0ad967bdba..38dbace7db 100644 --- a/examples/USER/fep/CH4hyd/fdti10/log.lammps +++ b/examples/USER/fep/CH4hyd/fdti10/log.lammps @@ -1,4 +1,6 @@ -LAMMPS (12 Apr 2014) +LAMMPS (21 Jan 2015) +WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:89) + using 1 OpenMP thread(s) per MPI task # created by fftool print "Methane in TIP4P water" @@ -14,7 +16,7 @@ special_bonds lj/coul 0.0 0.0 0.5 read_data data.lmp orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 1 by 2 by 3 MPI processor grid + 2 by 2 by 3 MPI processor grid reading atoms ... 1085 atoms scanning bonds ... @@ -46,17 +48,10 @@ pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # C4H Hw pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 1.0 # H Ow pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # H Hw -variable nsteps equal 2500000 -variable nprint equal ${nsteps}/500 -variable nprint equal 2500000/500 -variable ndump equal ${nsteps}/100 -variable ndump equal 2500000/100 +variable TK equal 300.0 +variable PBAR equal 1.0 -variable temp equal 300.0 -variable press equal 1.0 - -fix fSHAKE all shake 0.0001 20 ${nprint} b 2 a 2 -fix fSHAKE all shake 0.0001 20 5000 b 2 a 2 +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 @@ -64,5093 +59,2676 @@ fix fSHAKE all shake 0.0001 20 5000 b 2 a 2 neighbor 2.0 bin -timestep 2.0 +timestep 1.0 -velocity all create ${temp} 12345 +velocity all create ${TK} 12345 velocity all create 300 12345 thermo_style multi -thermo ${nprint} thermo 5000 -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 1000 -fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 1000 -fix fNPT all npt temp 300 300 100 iso ${press} ${press} 1000 -fix fNPT all npt temp 300 300 100 iso 1 ${press} 1000 -fix fNPT all npt temp 300 300 100 iso 1 1 1000 +fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000 +fix TPSTAT all npt temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 1000 +fix TPSTAT all npt temp 300 300 100 iso ${PBAR} ${PBAR} 1000 +fix TPSTAT all npt temp 300 300 100 iso 1 ${PBAR} 1000 +fix TPSTAT all npt temp 300 300 100 iso 1 1 1000 -run 250000 +run 100000 PPPM initialization ... + extracting TIP4P info from pair style G vector (1/distance) = 0.270215 grid = 15 15 15 stencil order = 5 estimated absolute RMS force accuracy = 0.0258727 estimated relative force accuracy = 7.7915e-05 using double precision FFTs - 3d grid and FFT values/proc = 3696 675 -SHAKE stats (type/ave/delta) on step 0 - 2 0.9572 1.71599e-05 - 2 104.52 0.00161974 -Memory usage per processor = 5.49587 Mbytes + 3d grid and FFT values/proc = 2352 450 +Memory usage per processor = 8.39864 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- TotEng = 546.3302 KinEng = 647.4319 Temp = 300.0000 PotEng = -101.1018 E_bond = 0.0000 E_angle = 0.1685 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -205.3630 -E_coul = 29920.6270 E_long = -29816.5343 Press = 1374.2647 +E_coul = 29920.6270 E_long = -29816.5343 Press = 41.1133 Volume = 19438.0383 -SHAKE stats (type/ave/delta) on step 5000 - 2 0.956977 9.2537e-06 - 2 104.52 0.000684802 ----------------- Step 5000 ----- CPU = 41.2833 (sec) ---------------- -TotEng = -3241.4316 KinEng = 650.6308 Temp = 301.4822 -PotEng = -3892.0624 E_bond = 0.3318 E_angle = 0.9741 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9653 -E_coul = 25400.6570 E_long = -30013.9907 Press = 97.0860 -Volume = 11162.8405 -SHAKE stats (type/ave/delta) on step 10000 - 2 0.957037 4.4445e-06 - 2 104.52 0.000382362 ----------------- Step 10000 ----- CPU = 85.7555 (sec) ---------------- -TotEng = -3298.5094 KinEng = 670.5728 Temp = 310.7227 -PotEng = -3969.0821 E_bond = 0.6579 E_angle = 2.0270 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.8033 -E_coul = 25279.7506 E_long = -30015.3209 Press = 571.4757 -Volume = 10869.8122 -SHAKE stats (type/ave/delta) on step 15000 - 2 0.956977 8.30765e-06 - 2 104.52 0.000835791 ----------------- Step 15000 ----- CPU = 130.5182 (sec) ---------------- -TotEng = -3207.4931 KinEng = 682.2417 Temp = 316.1298 -PotEng = -3889.7349 E_bond = 0.6095 E_angle = 2.4944 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8656 -E_coul = 25427.1411 E_long = -30014.8455 Press = -317.7555 -Volume = 11015.6721 -SHAKE stats (type/ave/delta) on step 20000 - 2 0.956961 6.2634e-06 - 2 104.52 0.000444797 ----------------- Step 20000 ----- CPU = 175.1755 (sec) ---------------- -TotEng = -3340.0537 KinEng = 609.0641 Temp = 282.2215 -PotEng = -3949.1178 E_bond = 0.7713 E_angle = 1.9685 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.2973 -E_coul = 25383.8651 E_long = -30018.0201 Press = -1007.7751 -Volume = 10843.1873 -SHAKE stats (type/ave/delta) on step 25000 - 2 0.957012 5.00268e-06 - 2 104.52 0.000419482 ----------------- Step 25000 ----- CPU = 221.0249 (sec) ---------------- -TotEng = -3332.1412 KinEng = 629.1362 Temp = 291.5223 -PotEng = -3961.2774 E_bond = 1.1039 E_angle = 0.4019 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.3564 -E_coul = 25296.1639 E_long = -30017.3035 Press = 99.0710 -Volume = 11119.4321 -SHAKE stats (type/ave/delta) on step 30000 - 2 0.957031 5.85213e-06 - 2 104.52 0.00040799 ----------------- Step 30000 ----- CPU = 265.1517 (sec) ---------------- -TotEng = -3295.6929 KinEng = 703.3716 Temp = 325.9207 -PotEng = -3999.0645 E_bond = 0.4476 E_angle = 1.1585 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4338 -E_coul = 25273.1065 E_long = -30015.2109 Press = -36.3974 -Volume = 10848.5333 -SHAKE stats (type/ave/delta) on step 35000 - 2 0.95699 5.44452e-06 - 2 104.52 0.00044312 ----------------- Step 35000 ----- CPU = 309.2079 (sec) ---------------- -TotEng = -3315.1156 KinEng = 645.9869 Temp = 299.3304 -PotEng = -3961.1025 E_bond = 0.6723 E_angle = 1.1941 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5061 -E_coul = 25350.7533 E_long = -30015.2283 Press = -996.3760 -Volume = 11096.6415 -SHAKE stats (type/ave/delta) on step 40000 - 2 0.957005 5.33259e-06 - 2 104.52 0.00037084 ----------------- Step 40000 ----- CPU = 353.6166 (sec) ---------------- -TotEng = -3318.9902 KinEng = 623.5358 Temp = 288.9272 -PotEng = -3942.5259 E_bond = 0.9981 E_angle = 0.9234 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7833 -E_coul = 25353.6641 E_long = -30014.8948 Press = -366.0557 -Volume = 11073.0142 -SHAKE stats (type/ave/delta) on step 45000 - 2 0.956987 5.92932e-06 - 2 104.52 0.000548447 ----------------- Step 45000 ----- CPU = 397.9540 (sec) ---------------- -TotEng = -3319.4482 KinEng = 614.4089 Temp = 284.6981 -PotEng = -3933.8571 E_bond = 1.0764 E_angle = 1.2863 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1668 -E_coul = 25349.0090 E_long = -30016.3956 Press = -336.9724 -Volume = 11018.7109 -SHAKE stats (type/ave/delta) on step 50000 - 2 0.95698 7.47107e-06 - 2 104.52 0.000563539 ----------------- Step 50000 ----- CPU = 442.1569 (sec) ---------------- -TotEng = -3280.4980 KinEng = 642.0130 Temp = 297.4890 -PotEng = -3922.5110 E_bond = 0.1828 E_angle = 2.5854 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.2963 -E_coul = 25387.5940 E_long = -30016.1696 Press = -433.4744 -Volume = 11094.5180 -SHAKE stats (type/ave/delta) on step 55000 - 2 0.956981 7.54019e-06 - 2 104.52 0.000541853 ----------------- Step 55000 ----- CPU = 487.4168 (sec) ---------------- -TotEng = -3226.9836 KinEng = 679.1357 Temp = 314.6905 -PotEng = -3906.1193 E_bond = 0.1364 E_angle = 1.5606 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5041 -E_coul = 25398.6117 E_long = -30014.9320 Press = -91.5855 -Volume = 10859.3567 -SHAKE stats (type/ave/delta) on step 60000 - 2 0.956953 1.07899e-05 - 2 104.52 0.000846309 ----------------- Step 60000 ----- CPU = 532.6815 (sec) ---------------- -TotEng = -3263.2200 KinEng = 651.4533 Temp = 301.8634 -PotEng = -3914.6733 E_bond = 0.8883 E_angle = 1.1068 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4234 -E_coul = 25323.7044 E_long = -30012.7961 Press = 1112.3012 -Volume = 10762.6065 -SHAKE stats (type/ave/delta) on step 65000 - 2 0.95698 1.59768e-05 - 2 104.52 0.00139502 ----------------- Step 65000 ----- CPU = 577.8168 (sec) ---------------- -TotEng = -3284.8282 KinEng = 646.2554 Temp = 299.4548 -PotEng = -3931.0836 E_bond = 1.0870 E_angle = 0.9195 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6459 -E_coul = 25353.4976 E_long = -30016.2336 Press = 336.9164 -Volume = 10925.8742 -SHAKE stats (type/ave/delta) on step 70000 - 2 0.956994 4.24662e-06 - 2 104.52 0.000438721 ----------------- Step 70000 ----- CPU = 623.0213 (sec) ---------------- -TotEng = -3313.6118 KinEng = 650.3754 Temp = 301.3639 -PotEng = -3963.9872 E_bond = 0.5020 E_angle = 1.6735 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7061 -E_coul = 25284.9634 E_long = -30014.8321 Press = 138.0420 -Volume = 11046.0437 -SHAKE stats (type/ave/delta) on step 75000 - 2 0.956989 5.39164e-06 - 2 104.52 0.000408208 ----------------- Step 75000 ----- CPU = 668.2139 (sec) ---------------- -TotEng = -3340.8711 KinEng = 653.2971 Temp = 302.7177 -PotEng = -3994.1683 E_bond = 1.2441 E_angle = 0.3716 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.1339 -E_coul = 25290.7636 E_long = -30013.6814 Press = -270.4910 -Volume = 10889.1590 -SHAKE stats (type/ave/delta) on step 80000 - 2 0.957022 7.10082e-06 - 2 104.52 0.00053061 ----------------- Step 80000 ----- CPU = 713.0857 (sec) ---------------- -TotEng = -3267.2734 KinEng = 645.5161 Temp = 299.1123 -PotEng = -3912.7895 E_bond = 0.4348 E_angle = 6.3750 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3300 -E_coul = 25319.4515 E_long = -30016.3807 Press = 852.2084 -Volume = 11138.3340 -SHAKE stats (type/ave/delta) on step 85000 - 2 0.956964 8.73398e-06 - 2 104.52 0.00066914 ----------------- Step 85000 ----- CPU = 758.0691 (sec) ---------------- -TotEng = -3291.6916 KinEng = 674.0680 Temp = 312.3423 -PotEng = -3965.7596 E_bond = 1.4345 E_angle = 2.5483 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4671 -E_coul = 25306.3265 E_long = -30017.5361 Press = 169.2136 -Volume = 11055.8969 -SHAKE stats (type/ave/delta) on step 90000 - 2 0.957007 6.12156e-06 - 2 104.52 0.000458896 ----------------- Step 90000 ----- CPU = 804.5921 (sec) ---------------- -TotEng = -3315.7857 KinEng = 635.9351 Temp = 294.6727 -PotEng = -3951.7208 E_bond = 1.0817 E_angle = 1.1620 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5503 -E_coul = 25287.1961 E_long = -30016.7110 Press = 822.5877 -Volume = 10920.8331 -SHAKE stats (type/ave/delta) on step 95000 - 2 0.957042 6.45332e-06 - 2 104.52 0.000401069 ----------------- Step 95000 ----- CPU = 850.0700 (sec) ---------------- -TotEng = -3298.4141 KinEng = 661.4141 Temp = 306.4789 -PotEng = -3959.8282 E_bond = 0.4813 E_angle = 2.9507 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.4151 -E_coul = 25321.0902 E_long = -30014.7656 Press = -287.9687 -Volume = 11069.2530 -SHAKE stats (type/ave/delta) on step 100000 - 2 0.956965 9.38718e-06 - 2 104.52 0.000766934 ----------------- Step 100000 ----- CPU = 895.6044 (sec) ---------------- -TotEng = -3342.7635 KinEng = 666.5964 Temp = 308.8802 -PotEng = -4009.3599 E_bond = 1.4377 E_angle = 0.5824 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3286 -E_coul = 25242.3884 E_long = -30015.0970 Press = -372.0969 -Volume = 11289.3009 -SHAKE stats (type/ave/delta) on step 105000 - 2 0.957008 5.94751e-06 - 2 104.52 0.000411838 ----------------- Step 105000 ----- CPU = 941.2766 (sec) ---------------- -TotEng = -3340.6622 KinEng = 614.0591 Temp = 284.5361 -PotEng = -3954.7214 E_bond = 1.8326 E_angle = 0.6057 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.8303 -E_coul = 25335.4797 E_long = -30015.4697 Press = 116.4367 -Volume = 10902.9277 -SHAKE stats (type/ave/delta) on step 110000 - 2 0.957061 7.59926e-06 - 2 104.52 0.000811486 ----------------- Step 110000 ----- CPU = 987.3760 (sec) ---------------- -TotEng = -3257.7241 KinEng = 680.6541 Temp = 315.3941 -PotEng = -3938.3783 E_bond = 0.5393 E_angle = 5.0598 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3285 -E_coul = 25352.5416 E_long = -30015.8475 Press = -763.6801 -Volume = 11171.4467 -SHAKE stats (type/ave/delta) on step 115000 - 2 0.95704 6.3592e-06 - 2 104.52 0.000694746 ----------------- Step 115000 ----- CPU = 1033.3266 (sec) ---------------- -TotEng = -3276.4759 KinEng = 665.5797 Temp = 308.4091 -PotEng = -3942.0556 E_bond = 0.8086 E_angle = 1.4831 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6631 -E_coul = 25298.7745 E_long = -30016.7849 Press = 1013.5590 -Volume = 10857.4169 -SHAKE stats (type/ave/delta) on step 120000 - 2 0.95698 6.08897e-06 - 2 104.52 0.000422737 ----------------- Step 120000 ----- CPU = 1079.1062 (sec) ---------------- -TotEng = -3303.2025 KinEng = 645.4850 Temp = 299.0978 -PotEng = -3948.6874 E_bond = 0.1795 E_angle = 2.1007 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.1640 -E_coul = 25299.3256 E_long = -30017.4571 Press = 949.5711 -Volume = 10740.3035 -SHAKE stats (type/ave/delta) on step 125000 - 2 0.957038 6.51494e-06 - 2 104.52 0.000582964 ----------------- Step 125000 ----- CPU = 1124.6805 (sec) ---------------- -TotEng = -3331.2153 KinEng = 631.2189 Temp = 292.4874 -PotEng = -3962.4341 E_bond = 0.7841 E_angle = 1.0869 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.8280 -E_coul = 25335.4109 E_long = -30015.5440 Press = -830.7134 -Volume = 11116.8887 -SHAKE stats (type/ave/delta) on step 130000 - 2 0.956939 1.23522e-05 - 2 104.52 0.00125815 ----------------- Step 130000 ----- CPU = 1170.5747 (sec) ---------------- -TotEng = -3315.8868 KinEng = 650.1584 Temp = 301.2634 -PotEng = -3966.0452 E_bond = 0.5166 E_angle = 1.0407 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.3402 -E_coul = 25341.1379 E_long = -30016.0807 Press = -761.2865 -Volume = 11099.1210 -SHAKE stats (type/ave/delta) on step 135000 - 2 0.956989 1.31572e-05 - 2 104.52 0.000977781 ----------------- Step 135000 ----- CPU = 1215.2326 (sec) ---------------- -TotEng = -3307.0121 KinEng = 643.2376 Temp = 298.0565 -PotEng = -3950.2497 E_bond = 1.3683 E_angle = 3.0936 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.8439 -E_coul = 25322.2316 E_long = -30015.7872 Press = 40.5525 -Volume = 10864.6021 -SHAKE stats (type/ave/delta) on step 140000 - 2 0.957028 7.68127e-06 - 2 104.52 0.000607747 ----------------- Step 140000 ----- CPU = 1260.0317 (sec) ---------------- -TotEng = -3281.6244 KinEng = 654.8176 Temp = 303.4223 -PotEng = -3936.4421 E_bond = 0.9719 E_angle = 3.9385 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9704 -E_coul = 25380.1609 E_long = -30012.4837 Press = -709.6530 -Volume = 10873.8309 -SHAKE stats (type/ave/delta) on step 145000 - 2 0.957025 6.10008e-06 - 2 104.52 0.000444577 ----------------- Step 145000 ----- CPU = 1305.9041 (sec) ---------------- -TotEng = -3305.1316 KinEng = 655.6367 Temp = 303.8018 -PotEng = -3960.7683 E_bond = 3.1006 E_angle = 0.4912 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.1836 -E_coul = 25274.3291 E_long = -30016.8729 Press = 822.5288 -Volume = 10822.5940 -SHAKE stats (type/ave/delta) on step 150000 - 2 0.957003 6.85766e-06 - 2 104.52 0.00049754 ----------------- Step 150000 ----- CPU = 1351.1657 (sec) ---------------- -TotEng = -3294.3601 KinEng = 642.3072 Temp = 297.6254 -PotEng = -3936.6673 E_bond = 0.8345 E_angle = 1.2302 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7004 -E_coul = 25315.5607 E_long = -30014.9931 Press = 553.3168 -Volume = 10858.3368 -SHAKE stats (type/ave/delta) on step 155000 - 2 0.957036 5.87066e-06 - 2 104.52 0.000405982 ----------------- Step 155000 ----- CPU = 1397.7633 (sec) ---------------- -TotEng = -3301.2440 KinEng = 648.9330 Temp = 300.6955 -PotEng = -3950.1770 E_bond = 1.3264 E_angle = 0.6304 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.2865 -E_coul = 25362.7914 E_long = -30015.2116 Press = -857.9612 -Volume = 11088.9302 -SHAKE stats (type/ave/delta) on step 160000 - 2 0.956989 5.07642e-06 - 2 104.52 0.000358211 ----------------- Step 160000 ----- CPU = 1443.0789 (sec) ---------------- -TotEng = -3293.4468 KinEng = 668.5445 Temp = 309.7829 -PotEng = -3961.9912 E_bond = 2.3234 E_angle = 0.5317 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4575 -E_coul = 25282.3943 E_long = -30015.6981 Press = 904.5284 -Volume = 10784.8916 -SHAKE stats (type/ave/delta) on step 165000 - 2 0.956991 1.73638e-05 - 2 104.52 0.00102903 ----------------- Step 165000 ----- CPU = 1488.3109 (sec) ---------------- -TotEng = -3360.4248 KinEng = 617.8434 Temp = 286.2896 -PotEng = -3978.2682 E_bond = 1.7357 E_angle = 3.3793 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3028 -E_coul = 25307.2090 E_long = -30013.8951 Press = -641.6704 -Volume = 10897.5820 -SHAKE stats (type/ave/delta) on step 170000 - 2 0.956959 4.71829e-06 - 2 104.52 0.00041398 ----------------- Step 170000 ----- CPU = 1533.7098 (sec) ---------------- -TotEng = -3244.7800 KinEng = 647.1740 Temp = 299.8805 -PotEng = -3891.9540 E_bond = 2.0720 E_angle = 1.0380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5599 -E_coul = 25375.0983 E_long = -30014.7222 Press = 174.8219 -Volume = 11092.6775 -SHAKE stats (type/ave/delta) on step 175000 - 2 0.956951 1.0174e-05 - 2 104.52 0.00112007 ----------------- Step 175000 ----- CPU = 1579.0425 (sec) ---------------- -TotEng = -3295.2851 KinEng = 671.8018 Temp = 311.2922 -PotEng = -3967.0869 E_bond = 1.3438 E_angle = 1.3403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 860.0796 -E_coul = 25184.9837 E_long = -30014.8342 Press = 2961.1016 -Volume = 10459.6029 -SHAKE stats (type/ave/delta) on step 180000 - 2 0.957007 1.78346e-05 - 2 104.52 0.00105557 ----------------- Step 180000 ----- CPU = 1624.4897 (sec) ---------------- -TotEng = -3290.2959 KinEng = 641.7186 Temp = 297.3526 -PotEng = -3932.0145 E_bond = 1.6862 E_angle = 0.4257 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1781 -E_coul = 25325.7679 E_long = -30012.0724 Press = -86.9227 -Volume = 11211.8392 -SHAKE stats (type/ave/delta) on step 185000 - 2 0.957012 5.0665e-06 - 2 104.52 0.000437278 ----------------- Step 185000 ----- CPU = 1669.4990 (sec) ---------------- -TotEng = -3299.3554 KinEng = 654.9746 Temp = 303.4950 -PotEng = -3954.3300 E_bond = 1.2383 E_angle = 1.5683 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.5876 -E_coul = 25279.2440 E_long = -30014.9682 Press = 596.2667 -Volume = 10883.0565 -SHAKE stats (type/ave/delta) on step 190000 - 2 0.957008 5.47574e-06 - 2 104.52 0.000473028 ----------------- Step 190000 ----- CPU = 1715.5851 (sec) ---------------- -TotEng = -3325.0188 KinEng = 647.9757 Temp = 300.2519 -PotEng = -3972.9945 E_bond = 1.9411 E_angle = 2.5958 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1854 -E_coul = 25311.3234 E_long = -30017.0401 Press = -633.3418 -Volume = 11035.6311 -SHAKE stats (type/ave/delta) on step 195000 - 2 0.956986 1.03084e-05 - 2 104.52 0.000612563 ----------------- Step 195000 ----- CPU = 1762.3619 (sec) ---------------- -TotEng = -3291.1713 KinEng = 639.6091 Temp = 296.3751 -PotEng = -3930.7804 E_bond = 1.1636 E_angle = 2.1477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5959 -E_coul = 25355.7297 E_long = -30014.4174 Press = -513.0286 -Volume = 11282.9563 -SHAKE stats (type/ave/delta) on step 200000 - 2 0.956971 8.17414e-06 - 2 104.52 0.00049289 ----------------- Step 200000 ----- CPU = 1808.6388 (sec) ---------------- -TotEng = -3333.2677 KinEng = 627.0054 Temp = 290.5349 -PotEng = -3960.2730 E_bond = 0.7624 E_angle = 1.3168 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2251 -E_coul = 25292.6043 E_long = -30014.1816 Press = 678.5686 -Volume = 10841.0172 -SHAKE stats (type/ave/delta) on step 205000 - 2 0.957035 4.24442e-06 - 2 104.52 0.000401991 ----------------- Step 205000 ----- CPU = 1854.8378 (sec) ---------------- -TotEng = -3316.7762 KinEng = 653.2097 Temp = 302.6772 -PotEng = -3969.9859 E_bond = 2.2602 E_angle = 2.3062 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6257 -E_coul = 25310.1275 E_long = -30014.3055 Press = -377.6501 -Volume = 11129.5781 -SHAKE stats (type/ave/delta) on step 210000 - 2 0.956995 7.06412e-06 - 2 104.52 0.000626791 ----------------- Step 210000 ----- CPU = 1901.7651 (sec) ---------------- -TotEng = -3250.5762 KinEng = 644.3912 Temp = 298.5910 -PotEng = -3894.9674 E_bond = 1.1268 E_angle = 1.9973 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.0845 -E_coul = 25433.9891 E_long = -30015.1651 Press = -579.9123 -Volume = 10942.4951 -SHAKE stats (type/ave/delta) on step 215000 - 2 0.956974 1.02558e-05 - 2 104.52 0.000955065 ----------------- Step 215000 ----- CPU = 1947.3396 (sec) ---------------- -TotEng = -3251.6480 KinEng = 648.0439 Temp = 300.2836 -PotEng = -3899.6919 E_bond = 1.4544 E_angle = 0.4459 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5207 -E_coul = 25401.8998 E_long = -30013.0127 Press = -42.4642 -Volume = 11075.1329 -SHAKE stats (type/ave/delta) on step 220000 - 2 0.956985 9.3097e-06 - 2 104.52 0.000626811 ----------------- Step 220000 ----- CPU = 1993.2462 (sec) ---------------- -TotEng = -3276.6555 KinEng = 678.8949 Temp = 314.5790 -PotEng = -3955.5504 E_bond = 2.8313 E_angle = 1.9101 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7684 -E_coul = 25322.0522 E_long = -30015.1123 Press = 184.6773 -Volume = 10944.5081 -SHAKE stats (type/ave/delta) on step 225000 - 2 0.957004 7.87066e-06 - 2 104.52 0.000578292 ----------------- Step 225000 ----- CPU = 2038.3586 (sec) ---------------- -TotEng = -3234.6686 KinEng = 648.5920 Temp = 300.5375 -PotEng = -3883.2605 E_bond = 0.9187 E_angle = 2.3833 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5012 -E_coul = 25434.5578 E_long = -30014.6215 Press = -461.0571 -Volume = 11046.4199 -SHAKE stats (type/ave/delta) on step 230000 - 2 0.956994 5.00169e-06 - 2 104.52 0.000485511 ----------------- Step 230000 ----- CPU = 2084.0679 (sec) ---------------- -TotEng = -3373.7802 KinEng = 622.2320 Temp = 288.3231 -PotEng = -3996.0122 E_bond = 1.5056 E_angle = 2.9749 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.0959 -E_coul = 25266.1826 E_long = -30014.7712 Press = -501.5000 -Volume = 11131.5919 -SHAKE stats (type/ave/delta) on step 235000 - 2 0.957 5.24554e-06 - 2 104.52 0.00042579 ----------------- Step 235000 ----- CPU = 2129.7974 (sec) ---------------- -TotEng = -3337.5913 KinEng = 625.9916 Temp = 290.0652 -PotEng = -3963.5829 E_bond = 0.3875 E_angle = 1.5871 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.7738 -E_coul = 25328.5989 E_long = -30015.9301 Press = -767.4166 -Volume = 11053.1226 -SHAKE stats (type/ave/delta) on step 240000 - 2 0.957062 8.67733e-06 - 2 104.52 0.000581563 ----------------- Step 240000 ----- CPU = 2175.4645 (sec) ---------------- -TotEng = -3266.6302 KinEng = 676.6519 Temp = 313.5396 -PotEng = -3943.2821 E_bond = 0.5961 E_angle = 2.2643 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2505 -E_coul = 25329.5753 E_long = -30016.9683 Press = 423.0248 -Volume = 10820.6669 -SHAKE stats (type/ave/delta) on step 245000 - 2 0.957005 5.70504e-06 - 2 104.52 0.000414264 ----------------- Step 245000 ----- CPU = 2221.1441 (sec) ---------------- -TotEng = -3353.3325 KinEng = 619.5937 Temp = 287.1006 -PotEng = -3972.9263 E_bond = 0.7347 E_angle = 1.2504 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6619 -E_coul = 25318.1791 E_long = -30017.7524 Press = -698.2671 -Volume = 11018.4597 -SHAKE stats (type/ave/delta) on step 250000 - 2 0.95702 6.77971e-06 - 2 104.52 0.000683484 ----------------- Step 250000 ----- CPU = 2267.1974 (sec) ---------------- -TotEng = -3247.1854 KinEng = 639.8384 Temp = 296.4814 -PotEng = -3887.0238 E_bond = 3.2728 E_angle = 3.1778 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8617 -E_coul = 25399.2953 E_long = -30010.6313 Press = 498.2658 -Volume = 10904.7238 -Loop time of 2267.2 on 6 procs for 250000 steps with 1085 atoms +---------------- Step 5000 ----- CPU = 22.6027 (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 = 47.8855 (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 = 73.7912 (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 = 99.6134 (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 = 125.2695 (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 = 151.4081 (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 = 177.2471 (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 = 202.8021 (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 = 228.4856 (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 = 254.3898 (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 = 280.9242 (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 = 306.9028 (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 = 332.6391 (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 = 358.6578 (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 = 384.7427 (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 = 410.4118 (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 = 437.0226 (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 = 462.8031 (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 = 488.6343 (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 = 514.3528 (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 514.353 on 12 procs (12 MPI x 1 OpenMP) for 100000 steps with 1085 atoms -Pair time (%) = 1691.12 (74.5906) -Bond time (%) = 0.271087 (0.0119569) -Kspce time (%) = 257.97 (11.3784) -Neigh time (%) = 65.1134 (2.87198) -Comm time (%) = 86.3757 (3.8098) -Outpt time (%) = 0.00286106 (0.000126194) -Other time (%) = 166.348 (7.33715) +Pair time (%) = 342.509 (66.5903) +Bond time (%) = 0.0774924 (0.015066) +Kspce time (%) = 83.4957 (16.2331) +Neigh time (%) = 6.97558 (1.35619) +Comm time (%) = 31.4449 (6.11348) +Outpt time (%) = 0.00130101 (0.000252941) +Other time (%) = 49.8486 (9.69152) -Nlocal: 180.833 ave 190 max 168 min -Histogram: 1 0 0 0 0 3 0 1 0 1 -Nghost: 5058.83 ave 5086 max 5042 min -Histogram: 1 1 1 1 1 0 0 0 0 1 -Neighs: 69242 ave 74003 max 66251 min -Histogram: 2 2 0 0 0 0 0 0 1 1 +Nlocal: 90.4167 ave 98 max 81 min +Histogram: 1 0 1 3 1 1 1 1 0 3 +Nghost: 3879.75 ave 3962 max 3797 min +Histogram: 1 2 1 1 1 0 1 3 1 1 +Neighs: 34006 ave 37375 max 29574 min +Histogram: 1 0 0 3 3 0 0 1 2 2 -Total # of neighbors = 415452 -Ave neighs/atom = 382.905 +Total # of neighbors = 408072 +Ave neighs/atom = 376.103 Ave special neighs/atom = 2.00922 -Neighbor list builds = 19838 -Dangerous builds = 2399 +Neighbor list builds = 4058 +Dangerous builds = 1 reset_timestep 0 variable lambda equal ramp(1.0,0.0) +variable q1 equal -0.24*v_lambda +variable q2 equal 0.06*v_lambda -fix fADAPT all adapt/fep 125000 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda after yes +fix ADAPT all adapt/fep 100000 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 after yes + +fix PRINT all print 100000 "adapt lambda = ${lambda} q1 = ${q1} q2 = ${q2}" variable dlambda equal -0.002 +variable dq1 equal -0.24*v_dlambda +variable dq2 equal 0.06*v_dlambda -compute cFEP all fep ${temp} pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda -compute cFEP all fep 300 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda +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 fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fdti10.lmp +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti10.lmp -# compute cRDF all rdf 100 3 3 3 4 4 4 -# fix fRDF all ave/time 2000 500 ${nsteps} c_cRDF file rdf.lammps mode vector +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 -group owater type 3 -360 atoms in group owater -compute cMSD owater msd -fix fMSD owater ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps -fix fMSD owater ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C H O H - -run ${nsteps} -run 2500000 +run 2000000 PPPM initialization ... - G vector (1/distance) = 0.285843 + extracting TIP4P info from pair style + G vector (1/distance) = 0.285377 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0144796 - estimated relative force accuracy = 4.36047e-05 + estimated absolute RMS force accuracy = 0.0147399 + estimated relative force accuracy = 4.43888e-05 using double precision FFTs - 3d grid and FFT values/proc = 3696 675 + 3d grid and FFT values/proc = 2352 450 FEP settings ... temperature = 300.000000 tail no lj/cut/tip4p/long/soft lambda 1-2 3-4 -SHAKE stats (type/ave/delta) on step 0 - 2 0.95702 6.77971e-06 - 2 104.52 0.000683484 -Memory usage per processor = 7.22347 Mbytes + 1-1 charge + 2-2 charge +Memory usage per processor = 10.1761 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3247.2102 KinEng = 639.8384 Temp = 296.4814 -PotEng = -3887.0486 E_bond = 3.2728 E_angle = 3.1778 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8617 -E_coul = 27133.0899 E_long = -31744.4508 Press = 495.4427 -Volume = 10904.7238 -SHAKE stats (type/ave/delta) on step 5000 - 2 0.957006 5.3293e-06 - 2 104.52 0.00039328 ----------------- Step 5000 ----- CPU = 45.6890 (sec) ---------------- -TotEng = -3328.7892 KinEng = 646.1501 Temp = 299.4060 -PotEng = -3974.9392 E_bond = 1.0886 E_angle = 1.6626 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7802 -E_coul = 27003.3807 E_long = -31748.8513 Press = 573.3621 -Volume = 10840.7839 -SHAKE stats (type/ave/delta) on step 10000 - 2 0.956998 5.46421e-06 - 2 104.52 0.000480508 ----------------- Step 10000 ----- CPU = 90.4528 (sec) ---------------- -TotEng = -3272.8755 KinEng = 641.2280 Temp = 297.1253 -PotEng = -3914.1035 E_bond = 2.1268 E_angle = 1.6573 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.6168 -E_coul = 27157.1307 E_long = -31750.6350 Press = -990.4329 -Volume = 11054.5810 -SHAKE stats (type/ave/delta) on step 15000 - 2 0.957046 4.61567e-06 - 2 104.52 0.000379913 ----------------- Step 15000 ----- CPU = 135.6481 (sec) ---------------- -TotEng = -3294.2213 KinEng = 662.7668 Temp = 307.1057 -PotEng = -3956.9881 E_bond = 1.1292 E_angle = 0.6601 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.5853 -E_coul = 27020.2692 E_long = -31747.6317 Press = 460.5807 -Volume = 11072.5695 -SHAKE stats (type/ave/delta) on step 20000 - 2 0.957017 1.17793e-05 - 2 104.52 0.00142293 ----------------- Step 20000 ----- CPU = 181.3286 (sec) ---------------- -TotEng = -3324.7221 KinEng = 627.9593 Temp = 290.9770 -PotEng = -3952.6813 E_bond = 1.9203 E_angle = 1.6782 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8177 -E_coul = 27089.6518 E_long = -31751.7493 Press = -714.1644 -Volume = 10949.9409 -SHAKE stats (type/ave/delta) on step 25000 - 2 0.957015 1.08998e-05 - 2 104.52 0.00084596 ----------------- Step 25000 ----- CPU = 226.9653 (sec) ---------------- -TotEng = -3326.6643 KinEng = 624.1091 Temp = 289.1929 -PotEng = -3950.7734 E_bond = 0.4885 E_angle = 1.0690 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6619 -E_coul = 27040.9234 E_long = -31750.9162 Press = -72.0574 -Volume = 11118.6671 -SHAKE stats (type/ave/delta) on step 30000 - 2 0.957021 4.90626e-06 - 2 104.52 0.000473692 ----------------- Step 30000 ----- CPU = 275.2170 (sec) ---------------- -TotEng = -3294.0655 KinEng = 652.8037 Temp = 302.4891 -PotEng = -3946.8691 E_bond = 0.9685 E_angle = 0.5764 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1560 -E_coul = 27085.6421 E_long = -31750.2121 Press = -268.3681 -Volume = 10949.6104 -SHAKE stats (type/ave/delta) on step 35000 - 2 0.956949 7.6714e-06 - 2 104.52 0.000720106 ----------------- Step 35000 ----- CPU = 323.2652 (sec) ---------------- -TotEng = -3269.4196 KinEng = 649.7184 Temp = 301.0595 -PotEng = -3919.1381 E_bond = 0.6630 E_angle = 1.3398 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0998 -E_coul = 27098.1283 E_long = -31749.3690 Press = -186.1316 -Volume = 11080.6525 -SHAKE stats (type/ave/delta) on step 40000 - 2 0.957009 5.17228e-06 - 2 104.52 0.000421519 ----------------- Step 40000 ----- CPU = 370.9767 (sec) ---------------- -TotEng = -3309.5404 KinEng = 622.9128 Temp = 288.6386 -PotEng = -3932.4532 E_bond = 0.4226 E_angle = 1.1392 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.5519 -E_coul = 27096.1759 E_long = -31749.7428 Press = -258.8215 -Volume = 10955.3133 -SHAKE stats (type/ave/delta) on step 45000 - 2 0.957014 1.38139e-05 - 2 104.52 0.000841167 ----------------- Step 45000 ----- CPU = 418.9353 (sec) ---------------- -TotEng = -3276.4803 KinEng = 635.5688 Temp = 294.5030 -PotEng = -3912.0491 E_bond = 0.5522 E_angle = 1.4714 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7084 -E_coul = 27097.9383 E_long = -31751.7195 Press = 375.7500 -Volume = 10983.9489 -SHAKE stats (type/ave/delta) on step 50000 - 2 0.957023 1.20422e-05 - 2 104.52 0.000735749 ----------------- Step 50000 ----- CPU = 467.4875 (sec) ---------------- -TotEng = -3285.7677 KinEng = 661.1836 Temp = 306.3721 -PotEng = -3946.9513 E_bond = 0.9480 E_angle = 0.7063 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4610 -E_coul = 27097.6302 E_long = -31749.6968 Press = -621.4489 -Volume = 10944.8194 -SHAKE stats (type/ave/delta) on step 55000 - 2 0.957004 7.24893e-06 - 2 104.52 0.000724981 ----------------- Step 55000 ----- CPU = 514.3149 (sec) ---------------- -TotEng = -3339.8250 KinEng = 622.8481 Temp = 288.6086 -PotEng = -3962.6731 E_bond = 0.7279 E_angle = 1.2827 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.3027 -E_coul = 27033.0247 E_long = -31750.0111 Press = 19.5747 -Volume = 10929.8899 -SHAKE stats (type/ave/delta) on step 60000 - 2 0.956968 4.5319e-06 - 2 104.52 0.000389803 ----------------- Step 60000 ----- CPU = 562.1307 (sec) ---------------- -TotEng = -3236.3699 KinEng = 654.3300 Temp = 303.1963 -PotEng = -3890.6999 E_bond = 0.4361 E_angle = 3.5401 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.7237 -E_coul = 27174.9538 E_long = -31750.3536 Press = -1003.8314 -Volume = 11259.7929 -SHAKE stats (type/ave/delta) on step 65000 - 2 0.957002 9.59054e-06 - 2 104.52 0.000652025 ----------------- Step 65000 ----- CPU = 610.9810 (sec) ---------------- -TotEng = -3358.4575 KinEng = 607.3797 Temp = 281.4410 -PotEng = -3965.8372 E_bond = 0.7000 E_angle = 1.3040 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.9887 -E_coul = 27120.4998 E_long = -31750.3296 Press = -1801.2342 -Volume = 10906.6887 -SHAKE stats (type/ave/delta) on step 70000 - 2 0.956993 9.78417e-06 - 2 104.52 0.000905381 ----------------- Step 70000 ----- CPU = 658.7982 (sec) ---------------- -TotEng = -3312.1449 KinEng = 652.5030 Temp = 302.3498 -PotEng = -3964.6479 E_bond = 0.6436 E_angle = 2.0754 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.2935 -E_coul = 27095.9767 E_long = -31751.6371 Press = -874.7120 -Volume = 10907.3578 -SHAKE stats (type/ave/delta) on step 75000 - 2 0.957073 1.50218e-05 - 2 104.52 0.00162806 ----------------- Step 75000 ----- CPU = 706.1820 (sec) ---------------- -TotEng = -3334.2267 KinEng = 638.6677 Temp = 295.9389 -PotEng = -3972.8945 E_bond = 1.0645 E_angle = 1.3235 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2429 -E_coul = 27033.4360 E_long = -31749.9613 Press = -515.1539 -Volume = 11136.2031 -SHAKE stats (type/ave/delta) on step 80000 - 2 0.957003 7.45755e-06 - 2 104.52 0.000691201 ----------------- Step 80000 ----- CPU = 753.2309 (sec) ---------------- -TotEng = -3335.7725 KinEng = 626.7367 Temp = 290.4104 -PotEng = -3962.5092 E_bond = 2.8685 E_angle = 0.6226 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.1029 -E_coul = 27051.2021 E_long = -31750.3053 Press = -601.8767 -Volume = 11101.0980 -SHAKE stats (type/ave/delta) on step 85000 - 2 0.957029 1.10238e-05 - 2 104.52 0.000749527 ----------------- Step 85000 ----- CPU = 800.5906 (sec) ---------------- -TotEng = -3330.0000 KinEng = 658.0720 Temp = 304.9303 -PotEng = -3988.0720 E_bond = 0.6360 E_angle = 1.8798 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.9703 -E_coul = 26968.1900 E_long = -31750.7482 Press = 1099.8620 -Volume = 10755.7144 -SHAKE stats (type/ave/delta) on step 90000 - 2 0.95697 1.43365e-05 - 2 104.52 0.00170274 ----------------- Step 90000 ----- CPU = 848.9283 (sec) ---------------- -TotEng = -3290.7353 KinEng = 663.7198 Temp = 307.5473 -PotEng = -3954.4552 E_bond = 1.0773 E_angle = 0.9626 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1640 -E_coul = 27019.8799 E_long = -31747.5389 Press = 368.1956 -Volume = 11022.6419 -SHAKE stats (type/ave/delta) on step 95000 - 2 0.957065 5.92725e-06 - 2 104.52 0.000480869 ----------------- Step 95000 ----- CPU = 896.1188 (sec) ---------------- -TotEng = -3340.7689 KinEng = 665.1563 Temp = 308.2129 -PotEng = -4005.9252 E_bond = 1.7026 E_angle = 2.2508 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.0961 -E_coul = 26936.3642 E_long = -31749.3389 Press = 310.9459 -Volume = 11195.5041 -SHAKE stats (type/ave/delta) on step 100000 - 2 0.956972 1.18928e-05 - 2 104.52 0.000908584 ----------------- Step 100000 ----- CPU = 943.8463 (sec) ---------------- -TotEng = -3290.4582 KinEng = 648.3201 Temp = 300.4115 -PotEng = -3938.7783 E_bond = 1.9880 E_angle = 2.5035 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.5188 -E_coul = 27054.5048 E_long = -31747.2934 Press = 349.6091 -Volume = 10848.1692 -SHAKE stats (type/ave/delta) on step 105000 - 2 0.957001 4.46887e-06 - 2 104.52 0.000464883 ----------------- Step 105000 ----- CPU = 992.1164 (sec) ---------------- -TotEng = -3261.0482 KinEng = 645.6134 Temp = 299.1573 -PotEng = -3906.6616 E_bond = 1.4367 E_angle = 2.4828 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6452 -E_coul = 27115.5333 E_long = -31745.7595 Press = 60.0830 -Volume = 10908.8270 -SHAKE stats (type/ave/delta) on step 110000 - 2 0.957008 5.08991e-06 - 2 104.52 0.000400631 ----------------- Step 110000 ----- CPU = 1040.7845 (sec) ---------------- -TotEng = -3290.5446 KinEng = 655.2759 Temp = 303.6346 -PotEng = -3945.8205 E_bond = 0.7073 E_angle = 3.2320 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2193 -E_coul = 27079.4973 E_long = -31747.4764 Press = -348.9313 -Volume = 10927.3663 -SHAKE stats (type/ave/delta) on step 115000 - 2 0.957073 1.31114e-05 - 2 104.52 0.000994278 ----------------- Step 115000 ----- CPU = 1088.5669 (sec) ---------------- -TotEng = -3247.8019 KinEng = 645.3595 Temp = 299.0397 -PotEng = -3893.1614 E_bond = 1.0227 E_angle = 1.8394 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3768 -E_coul = 27135.9720 E_long = -31748.3723 Press = -139.1882 -Volume = 10988.9364 -SHAKE stats (type/ave/delta) on step 120000 - 2 0.956963 1.22407e-05 - 2 104.52 0.00101767 ----------------- Step 120000 ----- CPU = 1136.4296 (sec) ---------------- -TotEng = -3326.2075 KinEng = 667.8754 Temp = 309.4729 -PotEng = -3994.0829 E_bond = 0.9796 E_angle = 0.4938 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.0574 -E_coul = 26979.1482 E_long = -31750.7620 Press = 867.0909 -Volume = 10691.9496 -SHAKE stats (type/ave/delta) on step 125000 - 2 0.956969 8.48042e-06 - 2 104.52 0.000652829 ----------------- Step 125000 ----- CPU = 1184.1181 (sec) ---------------- -TotEng = -3369.6461 KinEng = 607.1935 Temp = 281.3547 -PotEng = -3976.8396 E_bond = 1.7253 E_angle = 1.3966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.5606 -E_coul = 26979.1901 E_long = -31749.7123 Press = 784.3956 -Volume = 11023.8388 -SHAKE stats (type/ave/delta) on step 130000 - 2 0.957029 6.86644e-06 - 2 104.52 0.000546896 ----------------- Step 130000 ----- CPU = 1229.7943 (sec) ---------------- -TotEng = -3346.1426 KinEng = 625.7103 Temp = 289.9349 -PotEng = -3971.8529 E_bond = 2.4196 E_angle = 0.7407 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.9254 -E_coul = 26960.4332 E_long = -31747.3718 Press = 851.4283 -Volume = 11158.2507 -SHAKE stats (type/ave/delta) on step 135000 - 2 0.956942 4.56997e-06 - 2 104.52 0.000484739 ----------------- Step 135000 ----- CPU = 1275.4857 (sec) ---------------- -TotEng = -3234.1378 KinEng = 663.7213 Temp = 307.5480 -PotEng = -3897.8591 E_bond = 2.0042 E_angle = 1.0686 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7954 -E_coul = 27137.0489 E_long = -31749.7761 Press = -195.4821 -Volume = 10964.9293 -SHAKE stats (type/ave/delta) on step 140000 - 2 0.957003 4.30005e-06 - 2 104.52 0.000441202 ----------------- Step 140000 ----- CPU = 1320.9873 (sec) ---------------- -TotEng = -3277.0723 KinEng = 658.5756 Temp = 305.1636 -PotEng = -3935.6480 E_bond = 1.2870 E_angle = 1.4595 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.9399 -E_coul = 27099.3142 E_long = -31749.6487 Press = -335.4152 -Volume = 10970.6644 -SHAKE stats (type/ave/delta) on step 145000 - 2 0.95702 5.30404e-06 - 2 104.52 0.000343794 ----------------- Step 145000 ----- CPU = 1366.4890 (sec) ---------------- -TotEng = -3222.4427 KinEng = 686.1301 Temp = 317.9315 -PotEng = -3908.5728 E_bond = 1.6011 E_angle = 1.2112 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5763 -E_coul = 27146.1309 E_long = -31749.0922 Press = -580.1974 -Volume = 11099.5163 -SHAKE stats (type/ave/delta) on step 150000 - 2 0.956995 1.10593e-05 - 2 104.52 0.001621 ----------------- Step 150000 ----- CPU = 1411.4828 (sec) ---------------- -TotEng = -3338.3437 KinEng = 622.0886 Temp = 288.2567 -PotEng = -3960.4323 E_bond = 0.9418 E_angle = 1.1907 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3046 -E_coul = 27052.3009 E_long = -31751.1703 Press = -243.5676 -Volume = 11029.6355 -SHAKE stats (type/ave/delta) on step 155000 - 2 0.956935 6.66765e-06 - 2 104.52 0.000992935 ----------------- Step 155000 ----- CPU = 1458.5227 (sec) ---------------- -TotEng = -3327.5144 KinEng = 628.3036 Temp = 291.1365 -PotEng = -3955.8179 E_bond = 1.1414 E_angle = 1.0733 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.3621 -E_coul = 27032.5428 E_long = -31747.9375 Press = -25.4005 -Volume = 11021.1240 -SHAKE stats (type/ave/delta) on step 160000 - 2 0.956993 7.36367e-06 - 2 104.52 0.000778261 ----------------- Step 160000 ----- CPU = 1506.8274 (sec) ---------------- -TotEng = -3230.2194 KinEng = 660.0671 Temp = 305.8548 -PotEng = -3890.2866 E_bond = 1.0473 E_angle = 1.7241 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6471 -E_coul = 27115.4422 E_long = -31747.1473 Press = 369.1288 -Volume = 11095.2683 -SHAKE stats (type/ave/delta) on step 165000 - 2 0.957046 4.8178e-06 - 2 104.52 0.000470275 ----------------- Step 165000 ----- CPU = 1556.2376 (sec) ---------------- -TotEng = -3347.1770 KinEng = 606.1281 Temp = 280.8611 -PotEng = -3953.3051 E_bond = 1.2118 E_angle = 0.8073 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2242 -E_coul = 27083.2335 E_long = -31751.7818 Press = -1137.7944 -Volume = 11262.4202 -SHAKE stats (type/ave/delta) on step 170000 - 2 0.956992 5.46091e-06 - 2 104.52 0.000395393 ----------------- Step 170000 ----- CPU = 1604.8346 (sec) ---------------- -TotEng = -3325.7139 KinEng = 624.8087 Temp = 289.5171 -PotEng = -3950.5226 E_bond = 0.7709 E_angle = 1.0498 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5154 -E_coul = 27043.4095 E_long = -31748.2682 Press = 109.4759 -Volume = 11041.9061 -SHAKE stats (type/ave/delta) on step 175000 - 2 0.956958 4.96276e-06 - 2 104.52 0.000459165 ----------------- Step 175000 ----- CPU = 1653.1025 (sec) ---------------- -TotEng = -3291.1527 KinEng = 657.5078 Temp = 304.6688 -PotEng = -3948.6605 E_bond = 0.9916 E_angle = 3.6192 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.3226 -E_coul = 26994.3911 E_long = -31746.9851 Press = 932.0161 -Volume = 11100.7241 -SHAKE stats (type/ave/delta) on step 180000 - 2 0.957024 7.4436e-06 - 2 104.52 0.000775609 ----------------- Step 180000 ----- CPU = 1701.8371 (sec) ---------------- -TotEng = -3272.3691 KinEng = 654.0577 Temp = 303.0702 -PotEng = -3926.4268 E_bond = 0.3313 E_angle = 0.7128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3180 -E_coul = 27056.7865 E_long = -31750.5753 Press = 679.3884 -Volume = 11084.5732 -SHAKE stats (type/ave/delta) on step 185000 - 2 0.956997 5.20189e-06 - 2 104.52 0.000449568 ----------------- Step 185000 ----- CPU = 1750.3635 (sec) ---------------- -TotEng = -3322.2657 KinEng = 627.6668 Temp = 290.8414 -PotEng = -3949.9325 E_bond = 1.9822 E_angle = 0.3252 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7149 -E_coul = 27079.7376 E_long = -31747.6924 Press = -667.0362 -Volume = 11043.3960 -SHAKE stats (type/ave/delta) on step 190000 - 2 0.957022 6.24639e-06 - 2 104.52 0.000420586 ----------------- Step 190000 ----- CPU = 1799.5411 (sec) ---------------- -TotEng = -3275.7210 KinEng = 666.9271 Temp = 309.0334 -PotEng = -3942.6481 E_bond = 0.2902 E_angle = 0.4664 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4867 -E_coul = 27071.7353 E_long = -31750.6267 Press = -370.8971 -Volume = 11117.6373 -SHAKE stats (type/ave/delta) on step 195000 - 2 0.957018 5.36032e-06 - 2 104.52 0.000518591 ----------------- Step 195000 ----- CPU = 1848.3289 (sec) ---------------- -TotEng = -3353.7421 KinEng = 626.3395 Temp = 290.2264 -PotEng = -3980.0815 E_bond = 0.4161 E_angle = 0.4946 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.3556 -E_coul = 27023.5625 E_long = -31747.9102 Press = -169.4176 -Volume = 10886.3999 -SHAKE stats (type/ave/delta) on step 200000 - 2 0.957014 6.28349e-06 - 2 104.52 0.000535107 ----------------- Step 200000 ----- CPU = 1897.4928 (sec) ---------------- -TotEng = -3345.2895 KinEng = 612.1480 Temp = 283.6505 -PotEng = -3957.4374 E_bond = 0.3691 E_angle = 1.0967 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.6137 -E_coul = 27049.3334 E_long = -31749.8503 Press = -70.4500 -Volume = 10987.3856 -SHAKE stats (type/ave/delta) on step 205000 - 2 0.957007 4.79586e-06 - 2 104.52 0.000485412 ----------------- Step 205000 ----- CPU = 1945.9558 (sec) ---------------- -TotEng = -3292.5795 KinEng = 647.8945 Temp = 300.2143 -PotEng = -3940.4740 E_bond = 1.7038 E_angle = 2.4070 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5687 -E_coul = 27060.5998 E_long = -31750.7533 Press = -600.3070 -Volume = 11320.2093 -SHAKE stats (type/ave/delta) on step 210000 - 2 0.95693 5.60052e-06 - 2 104.52 0.00041251 ----------------- Step 210000 ----- CPU = 1993.9577 (sec) ---------------- -TotEng = -3320.0188 KinEng = 628.7497 Temp = 291.3432 -PotEng = -3948.7685 E_bond = 0.5943 E_angle = 2.0010 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5023 -E_coul = 27083.1230 E_long = -31751.9890 Press = -485.7910 -Volume = 10967.5934 -SHAKE stats (type/ave/delta) on step 215000 - 2 0.956989 1.26509e-05 - 2 104.52 0.000898602 ----------------- Step 215000 ----- CPU = 2042.2405 (sec) ---------------- -TotEng = -3266.4219 KinEng = 660.9972 Temp = 306.2857 -PotEng = -3927.4191 E_bond = 0.4672 E_angle = 1.0278 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7423 -E_coul = 27086.1920 E_long = -31745.8484 Press = -264.2995 -Volume = 11238.7921 -SHAKE stats (type/ave/delta) on step 220000 - 2 0.956891 7.35901e-06 - 2 104.52 0.000614334 ----------------- Step 220000 ----- CPU = 2091.0619 (sec) ---------------- -TotEng = -3265.6552 KinEng = 657.8149 Temp = 304.8112 -PotEng = -3923.4702 E_bond = 0.9198 E_angle = 0.7419 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.4101 -E_coul = 27108.5515 E_long = -31749.0935 Press = 62.6629 -Volume = 10969.5615 -SHAKE stats (type/ave/delta) on step 225000 - 2 0.957012 9.19435e-06 - 2 104.52 0.000581163 ----------------- Step 225000 ----- CPU = 2139.2917 (sec) ---------------- -TotEng = -3310.6139 KinEng = 656.0693 Temp = 304.0023 -PotEng = -3966.6832 E_bond = 1.6220 E_angle = 0.8703 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.7102 -E_coul = 26979.6206 E_long = -31748.5063 Press = 576.4573 -Volume = 11127.3204 -SHAKE stats (type/ave/delta) on step 230000 - 2 0.95704 7.77158e-06 - 2 104.52 0.000630951 ----------------- Step 230000 ----- CPU = 2187.4040 (sec) ---------------- -TotEng = -3383.7164 KinEng = 655.0778 Temp = 303.5429 -PotEng = -4038.7942 E_bond = 0.8227 E_angle = 0.9987 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 863.2931 -E_coul = 26846.1844 E_long = -31750.0931 Press = 1740.9036 -Volume = 10903.8076 -SHAKE stats (type/ave/delta) on step 235000 - 2 0.957018 6.24246e-06 - 2 104.52 0.000403646 ----------------- Step 235000 ----- CPU = 2235.1600 (sec) ---------------- -TotEng = -3266.4215 KinEng = 685.0196 Temp = 317.4169 -PotEng = -3951.4411 E_bond = 0.9463 E_angle = 4.2776 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.9400 -E_coul = 26993.8657 E_long = -31747.4706 Press = 1273.1553 -Volume = 10968.4652 -SHAKE stats (type/ave/delta) on step 240000 - 2 0.957024 4.56796e-06 - 2 104.52 0.000493475 ----------------- Step 240000 ----- CPU = 2283.2573 (sec) ---------------- -TotEng = -3279.6315 KinEng = 662.3536 Temp = 306.9142 -PotEng = -3941.9851 E_bond = 0.5754 E_angle = 2.1602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6550 -E_coul = 27099.5533 E_long = -31749.9290 Press = -636.6149 -Volume = 11028.5031 -SHAKE stats (type/ave/delta) on step 245000 - 2 0.95698 8.8357e-06 - 2 104.52 0.000620858 ----------------- Step 245000 ----- CPU = 2331.0537 (sec) ---------------- -TotEng = -3352.4158 KinEng = 633.2722 Temp = 293.4388 -PotEng = -3985.6880 E_bond = 1.0328 E_angle = 1.0634 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2770 -E_coul = 27005.9696 E_long = -31752.0307 Press = -27.3091 -Volume = 11078.1248 -SHAKE stats (type/ave/delta) on step 250000 - 2 0.956981 7.45741e-06 - 2 104.52 0.000469078 ----------------- Step 250000 ----- CPU = 2378.9346 (sec) ---------------- -TotEng = -3292.1192 KinEng = 653.8512 Temp = 302.9745 -PotEng = -3945.9704 E_bond = 0.0910 E_angle = 1.9782 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7833 -E_coul = 27044.3551 E_long = -31748.1782 Press = 517.3284 -Volume = 10927.5805 -SHAKE stats (type/ave/delta) on step 255000 - 2 0.956934 9.361e-06 - 2 104.52 0.00071429 ----------------- Step 255000 ----- CPU = 2425.6750 (sec) ---------------- -TotEng = -3334.9975 KinEng = 659.1450 Temp = 305.4275 -PotEng = -3994.1425 E_bond = 1.0075 E_angle = 1.0610 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1365 -E_coul = 27020.1084 E_long = -31751.4559 Press = -724.5508 -Volume = 11073.3493 -SHAKE stats (type/ave/delta) on step 260000 - 2 0.956943 1.86214e-05 - 2 104.52 0.00190242 ----------------- Step 260000 ----- CPU = 2471.2375 (sec) ---------------- -TotEng = -3263.2816 KinEng = 641.6661 Temp = 297.3283 -PotEng = -3904.9477 E_bond = 2.7691 E_angle = 1.9615 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6586 -E_coul = 27123.6505 E_long = -31745.9873 Press = -424.6986 -Volume = 11036.8358 -SHAKE stats (type/ave/delta) on step 265000 - 2 0.957024 6.72792e-06 - 2 104.52 0.000577036 ----------------- Step 265000 ----- CPU = 2517.3592 (sec) ---------------- -TotEng = -3252.3239 KinEng = 669.2865 Temp = 310.1267 -PotEng = -3921.6104 E_bond = 0.9275 E_angle = 1.0022 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7141 -E_coul = 27119.7593 E_long = -31750.0135 Press = -781.2370 -Volume = 11085.2690 -SHAKE stats (type/ave/delta) on step 270000 - 2 0.957009 4.77745e-06 - 2 104.52 0.000462287 ----------------- Step 270000 ----- CPU = 2563.4102 (sec) ---------------- -TotEng = -3283.9143 KinEng = 620.5400 Temp = 287.5391 -PotEng = -3904.4543 E_bond = 2.0535 E_angle = 2.9443 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0589 -E_coul = 27120.4990 E_long = -31751.0100 Press = -255.6552 -Volume = 11027.6826 -SHAKE stats (type/ave/delta) on step 275000 - 2 0.956961 4.62823e-06 - 2 104.52 0.000472888 ----------------- Step 275000 ----- CPU = 2609.0575 (sec) ---------------- -TotEng = -3330.9557 KinEng = 644.5017 Temp = 298.6422 -PotEng = -3975.4574 E_bond = 2.9454 E_angle = 3.7035 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9219 -E_coul = 27005.4981 E_long = -31751.5263 Press = -143.6383 -Volume = 11039.7976 -SHAKE stats (type/ave/delta) on step 280000 - 2 0.957042 8.62034e-06 - 2 104.52 0.000751147 ----------------- Step 280000 ----- CPU = 2657.5184 (sec) ---------------- -TotEng = -3342.0853 KinEng = 643.1368 Temp = 298.0098 -PotEng = -3985.2221 E_bond = 2.1526 E_angle = 1.0425 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.2769 -E_coul = 26958.3312 E_long = -31750.0253 Press = 718.8800 -Volume = 11192.2348 -SHAKE stats (type/ave/delta) on step 285000 - 2 0.956979 8.35483e-06 - 2 104.52 0.000501818 ----------------- Step 285000 ----- CPU = 2705.8596 (sec) ---------------- -TotEng = -3368.5605 KinEng = 610.5378 Temp = 282.9044 -PotEng = -3979.0984 E_bond = 1.1167 E_angle = 0.8412 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.9234 -E_coul = 26972.8575 E_long = -31749.8373 Press = 760.5359 -Volume = 10887.8174 -SHAKE stats (type/ave/delta) on step 290000 - 2 0.956978 5.9524e-06 - 2 104.52 0.000495056 ----------------- Step 290000 ----- CPU = 2754.2603 (sec) ---------------- -TotEng = -3305.0463 KinEng = 638.7748 Temp = 295.9885 -PotEng = -3943.8211 E_bond = 1.0270 E_angle = 0.9491 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4449 -E_coul = 27036.7917 E_long = -31748.0338 Press = 122.1167 -Volume = 11093.0372 -SHAKE stats (type/ave/delta) on step 295000 - 2 0.95703 7.44122e-06 - 2 104.52 0.000436681 ----------------- Step 295000 ----- CPU = 2802.5912 (sec) ---------------- -TotEng = -3179.4777 KinEng = 705.4471 Temp = 326.8825 -PotEng = -3884.9249 E_bond = 2.6894 E_angle = 1.4273 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.2326 -E_coul = 27161.6732 E_long = -31748.9474 Press = -552.6314 -Volume = 11227.0467 -SHAKE stats (type/ave/delta) on step 300000 - 2 0.956928 1.09209e-05 - 2 104.52 0.000801304 ----------------- Step 300000 ----- CPU = 2851.2558 (sec) ---------------- -TotEng = -3321.9317 KinEng = 671.0667 Temp = 310.9516 -PotEng = -3992.9984 E_bond = 0.4412 E_angle = 2.1751 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8605 -E_coul = 27004.5044 E_long = -31750.9796 Press = 163.3873 -Volume = 10735.6887 -SHAKE stats (type/ave/delta) on step 305000 - 2 0.95697 9.19645e-06 - 2 104.52 0.000729526 ----------------- Step 305000 ----- CPU = 2899.8857 (sec) ---------------- -TotEng = -3274.3677 KinEng = 661.0894 Temp = 306.3285 -PotEng = -3935.4571 E_bond = 0.9514 E_angle = 2.2141 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.9085 -E_coul = 27127.6399 E_long = -31749.1710 Press = -995.4156 -Volume = 10923.0223 -SHAKE stats (type/ave/delta) on step 310000 - 2 0.957 8.11489e-06 - 2 104.52 0.000882888 ----------------- Step 310000 ----- CPU = 2947.8450 (sec) ---------------- -TotEng = -3261.6237 KinEng = 648.5459 Temp = 300.5162 -PotEng = -3910.1696 E_bond = 0.4482 E_angle = 3.0468 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4580 -E_coul = 27098.1739 E_long = -31748.2965 Press = 584.2417 -Volume = 10895.4264 -SHAKE stats (type/ave/delta) on step 315000 - 2 0.957031 8.61433e-06 - 2 104.52 0.000613011 ----------------- Step 315000 ----- CPU = 2994.7391 (sec) ---------------- -TotEng = -3274.2924 KinEng = 636.8310 Temp = 295.0879 -PotEng = -3911.1235 E_bond = 1.6545 E_angle = 1.6024 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.4381 -E_coul = 27035.8176 E_long = -31747.6359 Press = 1332.0208 -Volume = 11029.3418 -SHAKE stats (type/ave/delta) on step 320000 - 2 0.956965 6.61774e-06 - 2 104.52 0.000389234 ----------------- Step 320000 ----- CPU = 3042.2193 (sec) ---------------- -TotEng = -3283.0436 KinEng = 655.7666 Temp = 303.8620 -PotEng = -3938.8102 E_bond = 0.7906 E_angle = 1.0132 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.9311 -E_coul = 27028.4820 E_long = -31750.0271 Press = 775.9268 -Volume = 10932.8224 -SHAKE stats (type/ave/delta) on step 325000 - 2 0.957008 7.97058e-06 - 2 104.52 0.000634735 ----------------- Step 325000 ----- CPU = 3090.2937 (sec) ---------------- -TotEng = -3336.9447 KinEng = 616.5134 Temp = 285.6733 -PotEng = -3953.4580 E_bond = 1.3760 E_angle = 2.9968 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5853 -E_coul = 27029.3635 E_long = -31747.7797 Press = 248.8050 -Volume = 11072.0321 -SHAKE stats (type/ave/delta) on step 330000 - 2 0.957034 8.52382e-06 - 2 104.52 0.000656581 ----------------- Step 330000 ----- CPU = 3138.2804 (sec) ---------------- -TotEng = -3330.6853 KinEng = 636.0576 Temp = 294.7295 -PotEng = -3966.7429 E_bond = 0.5342 E_angle = 3.3002 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7484 -E_coul = 27045.0678 E_long = -31750.3934 Press = -300.7077 -Volume = 10948.2151 -SHAKE stats (type/ave/delta) on step 335000 - 2 0.957064 4.98434e-06 - 2 104.52 0.000387362 ----------------- Step 335000 ----- CPU = 3186.9235 (sec) ---------------- -TotEng = -3261.6421 KinEng = 656.6228 Temp = 304.2588 -PotEng = -3918.2649 E_bond = 1.4537 E_angle = 1.8371 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9197 -E_coul = 27130.1701 E_long = -31747.6456 Press = -521.0231 -Volume = 11073.2272 -SHAKE stats (type/ave/delta) on step 340000 - 2 0.956994 5.41777e-06 - 2 104.52 0.000497943 ----------------- Step 340000 ----- CPU = 3234.4648 (sec) ---------------- -TotEng = -3298.4111 KinEng = 617.3770 Temp = 286.0735 -PotEng = -3915.7882 E_bond = 0.2042 E_angle = 2.3615 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.8125 -E_coul = 27073.7001 E_long = -31749.8665 Press = 378.7470 -Volume = 11016.7251 -SHAKE stats (type/ave/delta) on step 345000 - 2 0.957008 9.11994e-06 - 2 104.52 0.000624699 ----------------- Step 345000 ----- CPU = 3282.8009 (sec) ---------------- -TotEng = -3333.8249 KinEng = 621.1502 Temp = 287.8218 -PotEng = -3954.9751 E_bond = 0.5810 E_angle = 1.1151 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.8840 -E_coul = 27000.5272 E_long = -31749.0823 Press = 1228.1792 -Volume = 10711.7871 -SHAKE stats (type/ave/delta) on step 350000 - 2 0.957005 7.34847e-06 - 2 104.52 0.000751973 ----------------- Step 350000 ----- CPU = 3331.3320 (sec) ---------------- -TotEng = -3292.6960 KinEng = 642.0544 Temp = 297.5082 -PotEng = -3934.7504 E_bond = 0.6312 E_angle = 0.8597 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.5802 -E_coul = 27108.1131 E_long = -31750.9345 Press = -582.0475 -Volume = 11054.8495 -SHAKE stats (type/ave/delta) on step 355000 - 2 0.957 6.92278e-06 - 2 104.52 0.000616718 ----------------- Step 355000 ----- CPU = 3378.1056 (sec) ---------------- -TotEng = -3270.0417 KinEng = 637.5996 Temp = 295.4440 -PotEng = -3907.6413 E_bond = 1.0201 E_angle = 1.9555 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.0794 -E_coul = 27117.0813 E_long = -31750.7776 Press = 142.2478 -Volume = 10912.8212 -SHAKE stats (type/ave/delta) on step 360000 - 2 0.957039 6.96565e-06 - 2 104.52 0.000591875 ----------------- Step 360000 ----- CPU = 3424.7508 (sec) ---------------- -TotEng = -3399.5568 KinEng = 618.1774 Temp = 286.4443 -PotEng = -4017.7342 E_bond = 1.5462 E_angle = 1.4477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9659 -E_coul = 26928.4846 E_long = -31751.1786 Press = 772.5393 -Volume = 10909.4803 -SHAKE stats (type/ave/delta) on step 365000 - 2 0.957009 4.56603e-06 - 2 104.52 0.000433312 ----------------- Step 365000 ----- CPU = 3471.5987 (sec) ---------------- -TotEng = -3287.5736 KinEng = 674.6592 Temp = 312.6163 -PotEng = -3962.2328 E_bond = 0.9587 E_angle = 2.6947 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0727 -E_coul = 27073.4764 E_long = -31752.4353 Press = -508.2948 -Volume = 11132.4568 -SHAKE stats (type/ave/delta) on step 370000 - 2 0.956932 6.08915e-06 - 2 104.52 0.000433611 ----------------- Step 370000 ----- CPU = 3518.8150 (sec) ---------------- -TotEng = -3327.8885 KinEng = 642.7068 Temp = 297.8105 -PotEng = -3970.5953 E_bond = 0.4921 E_angle = 1.2832 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.2375 -E_coul = 27056.6075 E_long = -31752.2156 Press = -100.4839 -Volume = 10883.9428 -SHAKE stats (type/ave/delta) on step 375000 - 2 0.957039 7.89585e-06 - 2 104.52 0.000652752 ----------------- Step 375000 ----- CPU = 3566.6993 (sec) ---------------- -TotEng = -3263.1497 KinEng = 650.4043 Temp = 301.3773 -PotEng = -3913.5540 E_bond = 2.9221 E_angle = 2.1629 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5396 -E_coul = 27112.7688 E_long = -31748.9474 Press = -190.5868 -Volume = 10966.1699 -SHAKE stats (type/ave/delta) on step 380000 - 2 0.95696 6.12165e-06 - 2 104.52 0.000394455 ----------------- Step 380000 ----- CPU = 3612.6426 (sec) ---------------- -TotEng = -3324.8790 KinEng = 616.4880 Temp = 285.6615 -PotEng = -3941.3671 E_bond = 2.6669 E_angle = 0.9145 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8742 -E_coul = 27031.2859 E_long = -31750.1086 Press = 776.5821 -Volume = 10838.4121 -SHAKE stats (type/ave/delta) on step 385000 - 2 0.957001 7.0625e-06 - 2 104.52 0.000861248 ----------------- Step 385000 ----- CPU = 3657.8365 (sec) ---------------- -TotEng = -3278.1163 KinEng = 661.6048 Temp = 306.5672 -PotEng = -3939.7210 E_bond = 1.2135 E_angle = 1.5764 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1629 -E_coul = 27052.7951 E_long = -31747.4690 Press = -169.6840 -Volume = 11386.3478 -SHAKE stats (type/ave/delta) on step 390000 - 2 0.957002 1.0713e-05 - 2 104.52 0.000683249 ----------------- Step 390000 ----- CPU = 3704.0165 (sec) ---------------- -TotEng = -3267.7720 KinEng = 626.2092 Temp = 290.1660 -PotEng = -3893.9812 E_bond = 1.8657 E_angle = 2.7700 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.3409 -E_coul = 27091.4602 E_long = -31750.4181 Press = 880.6337 -Volume = 10851.7573 -SHAKE stats (type/ave/delta) on step 395000 - 2 0.956974 8.09384e-06 - 2 104.52 0.00056612 ----------------- Step 395000 ----- CPU = 3749.8850 (sec) ---------------- -TotEng = -3263.9410 KinEng = 656.1233 Temp = 304.0273 -PotEng = -3920.0643 E_bond = 1.1398 E_angle = 2.4527 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7487 -E_coul = 27068.6027 E_long = -31749.0082 Press = 607.4166 -Volume = 11006.0441 -SHAKE stats (type/ave/delta) on step 400000 - 2 0.956955 1.24119e-05 - 2 104.52 0.00105207 ----------------- Step 400000 ----- CPU = 3794.9590 (sec) ---------------- -TotEng = -3318.4945 KinEng = 646.2975 Temp = 299.4743 -PotEng = -3964.7920 E_bond = 0.3614 E_angle = 1.2428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7450 -E_coul = 27056.7740 E_long = -31750.9152 Press = -408.1886 -Volume = 10914.7556 -SHAKE stats (type/ave/delta) on step 405000 - 2 0.957002 8.08105e-06 - 2 104.52 0.000768119 ----------------- Step 405000 ----- CPU = 3842.8194 (sec) ---------------- -TotEng = -3293.6700 KinEng = 665.4986 Temp = 308.3715 -PotEng = -3959.1686 E_bond = 1.0975 E_angle = 1.1811 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4164 -E_coul = 27043.5475 E_long = -31748.4110 Press = -528.5450 -Volume = 11224.4591 -SHAKE stats (type/ave/delta) on step 410000 - 2 0.957008 2.37257e-05 - 2 104.52 0.00199547 ----------------- Step 410000 ----- CPU = 3890.8184 (sec) ---------------- -TotEng = -3310.9998 KinEng = 679.6436 Temp = 314.9259 -PotEng = -3990.6434 E_bond = 0.6358 E_angle = 0.2885 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.8299 -E_coul = 27019.1440 E_long = -31750.5415 Press = -387.4516 -Volume = 11199.8948 -SHAKE stats (type/ave/delta) on step 415000 - 2 0.957036 5.54224e-06 - 2 104.52 0.000653227 ----------------- Step 415000 ----- CPU = 3938.1779 (sec) ---------------- -TotEng = -3239.4325 KinEng = 664.4673 Temp = 307.8936 -PotEng = -3903.8998 E_bond = 0.7249 E_angle = 1.9993 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5357 -E_coul = 27099.6052 E_long = -31747.7649 Press = 471.8889 -Volume = 10921.0991 -SHAKE stats (type/ave/delta) on step 420000 - 2 0.957047 8.2591e-06 - 2 104.52 0.000611352 ----------------- Step 420000 ----- CPU = 3985.6679 (sec) ---------------- -TotEng = -3306.7445 KinEng = 640.1817 Temp = 296.6405 -PotEng = -3946.9262 E_bond = 0.2179 E_angle = 0.9053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.0904 -E_coul = 27023.5488 E_long = -31747.6886 Press = 543.6484 -Volume = 11052.8836 -SHAKE stats (type/ave/delta) on step 425000 - 2 0.956983 5.91051e-06 - 2 104.52 0.000438515 ----------------- Step 425000 ----- CPU = 4033.3512 (sec) ---------------- -TotEng = -3226.3218 KinEng = 655.7716 Temp = 303.8643 -PotEng = -3882.0934 E_bond = 0.6854 E_angle = 2.1388 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.4523 -E_coul = 27194.1972 E_long = -31746.5673 Press = -875.1454 -Volume = 11021.6694 -SHAKE stats (type/ave/delta) on step 430000 - 2 0.957017 6.27754e-06 - 2 104.52 0.000846217 ----------------- Step 430000 ----- CPU = 4081.6674 (sec) ---------------- -TotEng = -3317.0833 KinEng = 662.5613 Temp = 307.0105 -PotEng = -3979.6446 E_bond = 1.0053 E_angle = 3.4421 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2793 -E_coul = 27011.2955 E_long = -31751.6668 Press = -31.5796 -Volume = 11045.6413 -SHAKE stats (type/ave/delta) on step 435000 - 2 0.956958 6.67084e-06 - 2 104.52 0.000420311 ----------------- Step 435000 ----- CPU = 4131.3089 (sec) ---------------- -TotEng = -3194.9213 KinEng = 669.1359 Temp = 310.0569 -PotEng = -3864.0571 E_bond = 1.4634 E_angle = 1.0099 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0665 -E_coul = 27183.4780 E_long = -31750.0750 Press = 136.4888 -Volume = 11064.3028 -SHAKE stats (type/ave/delta) on step 440000 - 2 0.956941 6.82295e-06 - 2 104.52 0.0006663 ----------------- Step 440000 ----- CPU = 4180.1152 (sec) ---------------- -TotEng = -3297.8755 KinEng = 648.7666 Temp = 300.6184 -PotEng = -3946.6421 E_bond = 0.3222 E_angle = 2.5476 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0648 -E_coul = 27070.7696 E_long = -31750.3463 Press = 173.7186 -Volume = 10899.0980 -SHAKE stats (type/ave/delta) on step 445000 - 2 0.957072 1.34671e-05 - 2 104.52 0.00114004 ----------------- Step 445000 ----- CPU = 4228.3470 (sec) ---------------- -TotEng = -3319.3102 KinEng = 635.0564 Temp = 294.2656 -PotEng = -3954.3666 E_bond = 3.7101 E_angle = 3.1160 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9784 -E_coul = 27042.6198 E_long = -31750.7910 Press = -185.7558 -Volume = 10903.3423 -SHAKE stats (type/ave/delta) on step 450000 - 2 0.957022 5.283e-06 - 2 104.52 0.000468379 ----------------- Step 450000 ----- CPU = 4276.0274 (sec) ---------------- -TotEng = -3236.9376 KinEng = 684.7570 Temp = 317.2953 -PotEng = -3921.6946 E_bond = 1.7776 E_angle = 1.5874 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0312 -E_coul = 27122.3718 E_long = -31747.4626 Press = -371.6691 -Volume = 10911.9193 -SHAKE stats (type/ave/delta) on step 455000 - 2 0.957055 5.28283e-06 - 2 104.52 0.0004663 ----------------- Step 455000 ----- CPU = 4324.2418 (sec) ---------------- -TotEng = -3247.3522 KinEng = 658.5552 Temp = 305.1542 -PotEng = -3905.9073 E_bond = 0.9251 E_angle = 1.1303 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.3776 -E_coul = 27048.6841 E_long = -31748.0245 Press = 1266.7667 -Volume = 10981.7733 -SHAKE stats (type/ave/delta) on step 460000 - 2 0.957063 4.46837e-06 - 2 104.52 0.000399148 ----------------- Step 460000 ----- CPU = 4372.1699 (sec) ---------------- -TotEng = -3286.0664 KinEng = 653.2839 Temp = 302.7116 -PotEng = -3939.3502 E_bond = 0.7958 E_angle = 1.3654 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.0866 -E_coul = 27111.5358 E_long = -31749.1338 Press = -857.3865 -Volume = 11100.5829 -SHAKE stats (type/ave/delta) on step 465000 - 2 0.956986 4.37291e-06 - 2 104.52 0.000473375 ----------------- Step 465000 ----- CPU = 4420.1950 (sec) ---------------- -TotEng = -3281.0027 KinEng = 629.1479 Temp = 291.5277 -PotEng = -3910.1506 E_bond = 0.9247 E_angle = 2.5504 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6284 -E_coul = 27090.6612 E_long = -31748.9152 Press = 527.8831 -Volume = 10864.5328 -SHAKE stats (type/ave/delta) on step 470000 - 2 0.957016 4.82846e-06 - 2 104.52 0.000379469 ----------------- Step 470000 ----- CPU = 4467.7495 (sec) ---------------- -TotEng = -3256.5514 KinEng = 665.3249 Temp = 308.2911 -PotEng = -3921.8764 E_bond = 0.6730 E_angle = 1.0311 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.9754 -E_coul = 27039.6767 E_long = -31750.2326 Press = 1968.1166 -Volume = 10664.8089 -SHAKE stats (type/ave/delta) on step 475000 - 2 0.956954 6.39101e-06 - 2 104.52 0.00048447 ----------------- Step 475000 ----- CPU = 4515.9864 (sec) ---------------- -TotEng = -3315.3128 KinEng = 656.7892 Temp = 304.3359 -PotEng = -3972.1020 E_bond = 0.6097 E_angle = 2.6674 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7382 -E_coul = 27017.5828 E_long = -31749.7001 Press = 57.8485 -Volume = 11059.1161 -SHAKE stats (type/ave/delta) on step 480000 - 2 0.957012 6.67e-06 - 2 104.52 0.000743037 ----------------- Step 480000 ----- CPU = 4564.7473 (sec) ---------------- -TotEng = -3312.2122 KinEng = 627.5186 Temp = 290.7728 -PotEng = -3939.7308 E_bond = 0.7224 E_angle = 1.3956 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1565 -E_coul = 27072.9062 E_long = -31748.9115 Press = 208.7939 -Volume = 10814.2904 -SHAKE stats (type/ave/delta) on step 485000 - 2 0.956974 5.04947e-06 - 2 104.52 0.00042508 ----------------- Step 485000 ----- CPU = 4612.7890 (sec) ---------------- -TotEng = -3291.1653 KinEng = 634.7769 Temp = 294.1360 -PotEng = -3925.9422 E_bond = 1.2151 E_angle = 0.7048 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7067 -E_coul = 27067.2415 E_long = -31749.8104 Press = 340.8501 -Volume = 11213.1833 -SHAKE stats (type/ave/delta) on step 490000 - 2 0.956956 5.44394e-06 - 2 104.52 0.000414523 ----------------- Step 490000 ----- CPU = 4661.8281 (sec) ---------------- -TotEng = -3261.5866 KinEng = 661.1601 Temp = 306.3612 -PotEng = -3922.7467 E_bond = 1.7023 E_angle = 1.1184 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.7942 -E_coul = 27116.7521 E_long = -31752.1136 Press = -592.6873 -Volume = 11195.5288 -SHAKE stats (type/ave/delta) on step 495000 - 2 0.957025 4.55794e-06 - 2 104.52 0.000416897 ----------------- Step 495000 ----- CPU = 4710.9731 (sec) ---------------- -TotEng = -3338.7241 KinEng = 623.0745 Temp = 288.7135 -PotEng = -3961.7986 E_bond = 1.1768 E_angle = 0.7073 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7901 -E_coul = 27045.3321 E_long = -31748.8049 Press = -529.7957 -Volume = 11250.8097 -SHAKE stats (type/ave/delta) on step 500000 - 2 0.956994 6.5933e-06 - 2 104.52 0.000545463 ----------------- Step 500000 ----- CPU = 4758.6210 (sec) ---------------- -TotEng = -3328.1159 KinEng = 646.7981 Temp = 299.7063 -PotEng = -3974.9139 E_bond = 0.4740 E_angle = 1.4458 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9178 -E_coul = 27031.1751 E_long = -31749.9267 Press = 171.7181 -Volume = 10863.6002 -SHAKE stats (type/ave/delta) on step 505000 - 2 0.956948 5.08354e-06 - 2 104.52 0.000541127 ----------------- Step 505000 ----- CPU = 4804.9009 (sec) ---------------- -TotEng = -3242.4815 KinEng = 653.0142 Temp = 302.5867 -PotEng = -3895.4957 E_bond = 0.3064 E_angle = 1.0084 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.3506 -E_coul = 27131.2086 E_long = -31749.3697 Press = -24.4129 -Volume = 10967.4622 -SHAKE stats (type/ave/delta) on step 510000 - 2 0.957029 4.07198e-06 - 2 104.52 0.000382323 ----------------- Step 510000 ----- CPU = 4851.4860 (sec) ---------------- -TotEng = -3261.6895 KinEng = 656.5204 Temp = 304.2113 -PotEng = -3918.2099 E_bond = 1.0238 E_angle = 1.2664 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.1698 -E_coul = 27138.1173 E_long = -31745.7871 Press = -764.9516 -Volume = 11014.0383 -SHAKE stats (type/ave/delta) on step 515000 - 2 0.957007 4.48952e-06 - 2 104.52 0.00042282 ----------------- Step 515000 ----- CPU = 4897.6119 (sec) ---------------- -TotEng = -3255.5583 KinEng = 652.5972 Temp = 302.3934 -PotEng = -3908.1554 E_bond = 1.6599 E_angle = 2.1497 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0280 -E_coul = 27135.3323 E_long = -31747.3252 Press = -21.7797 -Volume = 10918.5667 -SHAKE stats (type/ave/delta) on step 520000 - 2 0.956996 1.54853e-05 - 2 104.52 0.00125989 ----------------- Step 520000 ----- CPU = 4945.0792 (sec) ---------------- -TotEng = -3271.2066 KinEng = 640.3966 Temp = 296.7400 -PotEng = -3911.6032 E_bond = 0.3958 E_angle = 0.8193 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8707 -E_coul = 27081.4766 E_long = -31751.1656 Press = 440.9966 -Volume = 11163.8456 -SHAKE stats (type/ave/delta) on step 525000 - 2 0.956963 5.4177e-06 - 2 104.52 0.000526088 ----------------- Step 525000 ----- CPU = 4990.6592 (sec) ---------------- -TotEng = -3294.8084 KinEng = 668.3285 Temp = 309.6828 -PotEng = -3963.1370 E_bond = 1.1447 E_angle = 0.7466 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7038 -E_coul = 27049.4765 E_long = -31749.2085 Press = -59.4849 -Volume = 11150.4172 -SHAKE stats (type/ave/delta) on step 530000 - 2 0.956962 4.82127e-06 - 2 104.52 0.000435985 ----------------- Step 530000 ----- CPU = 5039.0634 (sec) ---------------- -TotEng = -3295.3287 KinEng = 661.5254 Temp = 306.5305 -PotEng = -3956.8541 E_bond = 0.9848 E_angle = 1.2440 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9764 -E_coul = 27040.3802 E_long = -31750.4395 Press = 296.2236 -Volume = 10961.8362 -SHAKE stats (type/ave/delta) on step 535000 - 2 0.957033 4.45467e-06 - 2 104.52 0.000375637 ----------------- Step 535000 ----- CPU = 5087.0494 (sec) ---------------- -TotEng = -3332.5466 KinEng = 642.1948 Temp = 297.5733 -PotEng = -3974.7414 E_bond = 1.3968 E_angle = 0.5531 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4308 -E_coul = 27013.5898 E_long = -31749.7119 Press = 323.7833 -Volume = 10985.1852 -SHAKE stats (type/ave/delta) on step 540000 - 2 0.956941 7.87711e-06 - 2 104.52 0.00039362 ----------------- Step 540000 ----- CPU = 5135.3402 (sec) ---------------- -TotEng = -3307.3608 KinEng = 632.3022 Temp = 292.9893 -PotEng = -3939.6630 E_bond = 1.5984 E_angle = 1.5483 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.5978 -E_coul = 27042.1351 E_long = -31750.5426 Press = 598.2250 -Volume = 10872.0880 -SHAKE stats (type/ave/delta) on step 545000 - 2 0.957042 9.05998e-06 - 2 104.52 0.000628185 ----------------- Step 545000 ----- CPU = 5183.7197 (sec) ---------------- -TotEng = -3252.3869 KinEng = 626.8912 Temp = 290.4820 -PotEng = -3879.2780 E_bond = 1.3996 E_angle = 3.1458 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.0878 -E_coul = 27168.0830 E_long = -31748.9941 Press = -391.6282 -Volume = 11014.1164 -SHAKE stats (type/ave/delta) on step 550000 - 2 0.95696 5.87467e-06 - 2 104.52 0.0006609 ----------------- Step 550000 ----- CPU = 5231.3753 (sec) ---------------- -TotEng = -3320.7075 KinEng = 671.5448 Temp = 311.1732 -PotEng = -3992.2523 E_bond = 0.9895 E_angle = 0.5892 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.8821 -E_coul = 26961.3884 E_long = -31749.1014 Press = 567.0981 -Volume = 10976.1713 -SHAKE stats (type/ave/delta) on step 555000 - 2 0.957026 1.26159e-05 - 2 104.52 0.00061707 ----------------- Step 555000 ----- CPU = 5278.6789 (sec) ---------------- -TotEng = -3336.5208 KinEng = 628.2445 Temp = 291.1091 -PotEng = -3964.7654 E_bond = 2.4558 E_angle = 1.2427 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.9149 -E_coul = 27056.9701 E_long = -31750.3489 Press = -795.7777 -Volume = 11239.0943 -SHAKE stats (type/ave/delta) on step 560000 - 2 0.957009 5.73377e-06 - 2 104.52 0.000360196 ----------------- Step 560000 ----- CPU = 5324.9710 (sec) ---------------- -TotEng = -3326.4820 KinEng = 628.0889 Temp = 291.0370 -PotEng = -3954.5709 E_bond = 2.9181 E_angle = 3.6827 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7766 -E_coul = 27022.9963 E_long = -31751.9446 Press = 435.3348 -Volume = 11018.2627 -SHAKE stats (type/ave/delta) on step 565000 - 2 0.956986 5.048e-06 - 2 104.52 0.000400799 ----------------- Step 565000 ----- CPU = 5371.7435 (sec) ---------------- -TotEng = -3284.5110 KinEng = 652.2358 Temp = 302.2260 -PotEng = -3936.7468 E_bond = 4.6403 E_angle = 1.1169 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.6594 -E_coul = 27056.9834 E_long = -31748.1468 Press = -196.2097 -Volume = 11043.2273 -SHAKE stats (type/ave/delta) on step 570000 - 2 0.957062 1.93364e-05 - 2 104.52 0.00121697 ----------------- Step 570000 ----- CPU = 5419.2566 (sec) ---------------- -TotEng = -3281.1660 KinEng = 637.6639 Temp = 295.4738 -PotEng = -3918.8299 E_bond = 3.7143 E_angle = 1.9663 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.1546 -E_coul = 27138.2472 E_long = -31750.9122 Press = -921.3344 -Volume = 10933.4810 -SHAKE stats (type/ave/delta) on step 575000 - 2 0.957046 6.60509e-06 - 2 104.52 0.000516852 ----------------- Step 575000 ----- CPU = 5467.8396 (sec) ---------------- -TotEng = -3352.9223 KinEng = 639.1579 Temp = 296.1661 -PotEng = -3992.0802 E_bond = 0.6222 E_angle = 2.8987 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.6204 -E_coul = 26990.4647 E_long = -31748.6862 Press = 343.7781 -Volume = 10884.5343 -SHAKE stats (type/ave/delta) on step 580000 - 2 0.956986 6.48001e-06 - 2 104.52 0.000578203 ----------------- Step 580000 ----- CPU = 5514.9743 (sec) ---------------- -TotEng = -3339.5399 KinEng = 642.7861 Temp = 297.8472 -PotEng = -3982.3260 E_bond = 0.4054 E_angle = 0.6648 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0365 -E_coul = 27031.6479 E_long = -31753.0806 Press = -417.9428 -Volume = 11140.2745 -SHAKE stats (type/ave/delta) on step 585000 - 2 0.956974 5.93458e-06 - 2 104.52 0.000391176 ----------------- Step 585000 ----- CPU = 5562.3083 (sec) ---------------- -TotEng = -3300.5481 KinEng = 680.0209 Temp = 315.1007 -PotEng = -3980.5690 E_bond = 2.3842 E_angle = 1.6977 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.6799 -E_coul = 26935.8431 E_long = -31749.1739 Press = 1907.4774 -Volume = 10853.4544 -SHAKE stats (type/ave/delta) on step 590000 - 2 0.957028 1.1851e-05 - 2 104.52 0.00083052 ----------------- Step 590000 ----- CPU = 5609.9068 (sec) ---------------- -TotEng = -3247.0646 KinEng = 679.6556 Temp = 314.9315 -PotEng = -3926.7202 E_bond = 2.7698 E_angle = 2.4905 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4707 -E_coul = 27072.9686 E_long = -31748.4199 Press = 410.2955 -Volume = 10877.6054 -SHAKE stats (type/ave/delta) on step 595000 - 2 0.956977 7.45097e-06 - 2 104.52 0.00061345 ----------------- Step 595000 ----- CPU = 5658.5206 (sec) ---------------- -TotEng = -3262.8722 KinEng = 638.5219 Temp = 295.8714 -PotEng = -3901.3941 E_bond = 3.4213 E_angle = 0.4181 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.5210 -E_coul = 27164.6424 E_long = -31745.3970 Press = -1228.3054 -Volume = 11176.9500 -SHAKE stats (type/ave/delta) on step 600000 - 2 0.956995 8.06339e-06 - 2 104.52 0.000782067 ----------------- Step 600000 ----- CPU = 5706.7470 (sec) ---------------- -TotEng = -3345.9019 KinEng = 653.5553 Temp = 302.8374 -PotEng = -3999.4573 E_bond = 2.2786 E_angle = 0.4265 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.1443 -E_coul = 27007.7626 E_long = -31750.0692 Press = -390.3940 -Volume = 10889.4741 -SHAKE stats (type/ave/delta) on step 605000 - 2 0.956998 5.54111e-06 - 2 104.52 0.000437896 ----------------- Step 605000 ----- CPU = 5755.1336 (sec) ---------------- -TotEng = -3317.0028 KinEng = 641.0167 Temp = 297.0274 -PotEng = -3958.0195 E_bond = 2.5722 E_angle = 1.0699 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4619 -E_coul = 27080.5445 E_long = -31748.6679 Press = -876.0252 -Volume = 10914.5810 -SHAKE stats (type/ave/delta) on step 610000 - 2 0.957003 5.34219e-06 - 2 104.52 0.000485888 ----------------- Step 610000 ----- CPU = 5802.7646 (sec) ---------------- -TotEng = -3278.3641 KinEng = 630.3448 Temp = 292.0824 -PotEng = -3908.7089 E_bond = 1.5767 E_angle = 2.5743 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.7695 -E_coul = 27141.6382 E_long = -31751.2677 Press = -859.5942 -Volume = 11117.7739 -SHAKE stats (type/ave/delta) on step 615000 - 2 0.957041 5.66356e-06 - 2 104.52 0.000408259 ----------------- Step 615000 ----- CPU = 5851.0255 (sec) ---------------- -TotEng = -3304.6527 KinEng = 644.8867 Temp = 298.8206 -PotEng = -3949.5394 E_bond = 1.5755 E_angle = 1.1720 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5784 -E_coul = 27038.8867 E_long = -31747.7520 Press = 253.2629 -Volume = 10986.4968 -SHAKE stats (type/ave/delta) on step 620000 - 2 0.957 4.68698e-06 - 2 104.52 0.000384304 ----------------- Step 620000 ----- CPU = 5899.6494 (sec) ---------------- -TotEng = -3352.8673 KinEng = 610.3242 Temp = 282.8054 -PotEng = -3963.1916 E_bond = 0.1649 E_angle = 0.9503 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.7861 -E_coul = 27084.2565 E_long = -31747.3493 Press = -1113.4733 -Volume = 10923.5014 -SHAKE stats (type/ave/delta) on step 625000 - 2 0.957027 5.01287e-06 - 2 104.52 0.000399619 ----------------- Step 625000 ----- CPU = 5947.5388 (sec) ---------------- -TotEng = -3330.1541 KinEng = 635.3851 Temp = 294.4179 -PotEng = -3965.5392 E_bond = 2.2701 E_angle = 0.6065 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.3822 -E_coul = 27005.3224 E_long = -31752.1204 Press = 780.3724 -Volume = 10873.7159 -SHAKE stats (type/ave/delta) on step 630000 - 2 0.956983 6.97021e-06 - 2 104.52 0.000710267 ----------------- Step 630000 ----- CPU = 5993.7642 (sec) ---------------- -TotEng = -3347.2637 KinEng = 639.5958 Temp = 296.3690 -PotEng = -3986.8595 E_bond = 1.2688 E_angle = 0.6630 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3995 -E_coul = 26996.5028 E_long = -31751.6936 Press = 162.0597 -Volume = 10968.4871 -SHAKE stats (type/ave/delta) on step 635000 - 2 0.95698 1.33872e-05 - 2 104.52 0.0013537 ----------------- Step 635000 ----- CPU = 6039.3629 (sec) ---------------- -TotEng = -3222.0927 KinEng = 663.9270 Temp = 307.6433 -PotEng = -3886.0197 E_bond = 1.2777 E_angle = 1.1356 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.4761 -E_coul = 27168.2331 E_long = -31748.1423 Press = -580.6405 -Volume = 11126.2701 -SHAKE stats (type/ave/delta) on step 640000 - 2 0.956987 5.84775e-06 - 2 104.52 0.000530336 ----------------- Step 640000 ----- CPU = 6085.8891 (sec) ---------------- -TotEng = -3236.1341 KinEng = 648.0381 Temp = 300.2809 -PotEng = -3884.1722 E_bond = 1.7362 E_angle = 2.5261 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.5057 -E_coul = 27130.0238 E_long = -31747.9641 Press = 834.7782 -Volume = 10695.6278 -SHAKE stats (type/ave/delta) on step 645000 - 2 0.956981 6.58232e-06 - 2 104.52 0.000542612 ----------------- Step 645000 ----- CPU = 6132.4455 (sec) ---------------- -TotEng = -3307.8007 KinEng = 623.5239 Temp = 288.9218 -PotEng = -3931.3246 E_bond = 2.7156 E_angle = 0.9134 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8026 -E_coul = 27066.5961 E_long = -31751.3523 Press = 915.4337 -Volume = 10670.5024 -SHAKE stats (type/ave/delta) on step 650000 - 2 0.957037 4.7005e-06 - 2 104.52 0.000425198 ----------------- Step 650000 ----- CPU = 6178.7191 (sec) ---------------- -TotEng = -3289.5743 KinEng = 645.3014 Temp = 299.0128 -PotEng = -3934.8757 E_bond = 1.2188 E_angle = 2.8567 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.6887 -E_coul = 27029.0325 E_long = -31747.6723 Press = 958.4614 -Volume = 11004.4120 -SHAKE stats (type/ave/delta) on step 655000 - 2 0.956986 5.15668e-06 - 2 104.52 0.000497041 ----------------- Step 655000 ----- CPU = 6226.3125 (sec) ---------------- -TotEng = -3282.2626 KinEng = 673.4784 Temp = 312.0691 -PotEng = -3955.7410 E_bond = 1.0363 E_angle = 2.7007 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1652 -E_coul = 27068.4942 E_long = -31748.1374 Press = -54.7549 -Volume = 10789.6286 -SHAKE stats (type/ave/delta) on step 660000 - 2 0.956988 5.78544e-06 - 2 104.52 0.000479039 ----------------- Step 660000 ----- CPU = 6274.0847 (sec) ---------------- -TotEng = -3427.6709 KinEng = 602.2799 Temp = 279.0779 -PotEng = -4029.9508 E_bond = 1.3047 E_angle = 2.1590 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.7368 -E_coul = 26906.6974 E_long = -31748.8487 Press = 620.9948 -Volume = 11093.1681 -SHAKE stats (type/ave/delta) on step 665000 - 2 0.956973 4.51664e-06 - 2 104.52 0.000386322 ----------------- Step 665000 ----- CPU = 6322.3364 (sec) ---------------- -TotEng = -3289.1251 KinEng = 680.8979 Temp = 315.5071 -PotEng = -3970.0230 E_bond = 1.2288 E_angle = 3.1601 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0938 -E_coul = 27029.3424 E_long = -31748.8481 Press = -75.8633 -Volume = 11067.1819 -SHAKE stats (type/ave/delta) on step 670000 - 2 0.956992 7.54339e-06 - 2 104.52 0.000538456 ----------------- Step 670000 ----- CPU = 6370.1465 (sec) ---------------- -TotEng = -3241.7833 KinEng = 656.1519 Temp = 304.0406 -PotEng = -3897.9352 E_bond = 0.8040 E_angle = 0.9295 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6537 -E_coul = 27089.6549 E_long = -31747.9773 Press = 939.6075 -Volume = 10879.5649 -SHAKE stats (type/ave/delta) on step 675000 - 2 0.956997 9.49021e-06 - 2 104.52 0.000982895 ----------------- Step 675000 ----- CPU = 6418.1505 (sec) ---------------- -TotEng = -3295.7865 KinEng = 682.1452 Temp = 316.0850 -PotEng = -3977.9317 E_bond = 0.4080 E_angle = 2.6659 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0474 -E_coul = 27011.4398 E_long = -31750.4928 Press = 450.2165 -Volume = 10777.8357 -SHAKE stats (type/ave/delta) on step 680000 - 2 0.957085 5.33662e-06 - 2 104.52 0.000559241 ----------------- Step 680000 ----- CPU = 6465.7651 (sec) ---------------- -TotEng = -3299.5146 KinEng = 656.6951 Temp = 304.2923 -PotEng = -3956.2097 E_bond = 0.9154 E_angle = 1.2532 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7754 -E_coul = 27063.3667 E_long = -31748.5205 Press = -412.5823 -Volume = 10936.7895 -SHAKE stats (type/ave/delta) on step 685000 - 2 0.957027 5.84157e-06 - 2 104.52 0.000498907 ----------------- Step 685000 ----- CPU = 6513.3136 (sec) ---------------- -TotEng = -3245.6792 KinEng = 677.1086 Temp = 313.7513 -PotEng = -3922.7879 E_bond = 1.8857 E_angle = 1.5997 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.4780 -E_coul = 27150.4481 E_long = -31751.1993 Press = -948.9467 -Volume = 10910.0443 -SHAKE stats (type/ave/delta) on step 690000 - 2 0.957057 7.59877e-06 - 2 104.52 0.000648997 ----------------- Step 690000 ----- CPU = 6561.2850 (sec) ---------------- -TotEng = -3266.4999 KinEng = 680.2928 Temp = 315.2267 -PotEng = -3946.7926 E_bond = 1.2381 E_angle = 1.7512 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4302 -E_coul = 27028.2841 E_long = -31749.4963 Press = 1136.1953 -Volume = 10891.9249 -SHAKE stats (type/ave/delta) on step 695000 - 2 0.95699 4.38583e-06 - 2 104.52 0.000384228 ----------------- Step 695000 ----- CPU = 6610.4215 (sec) ---------------- -TotEng = -3362.6284 KinEng = 602.3918 Temp = 279.1298 -PotEng = -3965.0202 E_bond = 2.1458 E_angle = 0.4800 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9260 -E_coul = 27078.4553 E_long = -31747.0273 Press = -730.5239 -Volume = 10831.6002 -SHAKE stats (type/ave/delta) on step 700000 - 2 0.956995 9.47249e-06 - 2 104.52 0.000828394 ----------------- Step 700000 ----- CPU = 6659.2102 (sec) ---------------- -TotEng = -3239.5356 KinEng = 626.8581 Temp = 290.4667 -PotEng = -3866.3937 E_bond = 1.1211 E_angle = 0.6127 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5220 -E_coul = 27186.6377 E_long = -31751.2871 Press = -468.1616 -Volume = 11153.5790 -SHAKE stats (type/ave/delta) on step 705000 - 2 0.957013 1.80953e-05 - 2 104.52 0.00130776 ----------------- Step 705000 ----- CPU = 6707.0907 (sec) ---------------- -TotEng = -3336.0279 KinEng = 620.8482 Temp = 287.6819 -PotEng = -3956.8762 E_bond = 0.6686 E_angle = 0.5777 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5928 -E_coul = 27037.7003 E_long = -31749.4156 Press = 84.8595 -Volume = 10958.7113 -SHAKE stats (type/ave/delta) on step 710000 - 2 0.956967 6.01507e-06 - 2 104.52 0.000533466 ----------------- Step 710000 ----- CPU = 6755.1606 (sec) ---------------- -TotEng = -3203.9342 KinEng = 699.5515 Temp = 324.1506 -PotEng = -3903.4857 E_bond = 1.1967 E_angle = 2.1301 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 660.5184 -E_coul = 27182.9993 E_long = -31750.3302 Press = -783.2804 -Volume = 10993.9650 -SHAKE stats (type/ave/delta) on step 715000 - 2 0.956955 9.78753e-06 - 2 104.52 0.000560437 ----------------- Step 715000 ----- CPU = 6802.6152 (sec) ---------------- -TotEng = -3309.1298 KinEng = 629.3026 Temp = 291.5994 -PotEng = -3938.4324 E_bond = 1.0236 E_angle = 1.7291 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1114 -E_coul = 27052.2456 E_long = -31751.5421 Press = 823.8978 -Volume = 10802.3231 -SHAKE stats (type/ave/delta) on step 720000 - 2 0.956972 6.23556e-06 - 2 104.52 0.000407231 ----------------- Step 720000 ----- CPU = 6850.6860 (sec) ---------------- -TotEng = -3304.1832 KinEng = 638.6930 Temp = 295.9507 -PotEng = -3942.8762 E_bond = 0.2543 E_angle = 1.7194 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.6239 -E_coul = 27041.6600 E_long = -31747.1338 Press = 343.9019 -Volume = 11015.9313 -SHAKE stats (type/ave/delta) on step 725000 - 2 0.957004 7.96251e-06 - 2 104.52 0.000595524 ----------------- Step 725000 ----- CPU = 6898.4463 (sec) ---------------- -TotEng = -3249.2295 KinEng = 661.3650 Temp = 306.4562 -PotEng = -3910.5945 E_bond = 0.6570 E_angle = 0.5494 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.4656 -E_coul = 27118.4817 E_long = -31752.7483 Press = -276.9209 -Volume = 11197.0617 -SHAKE stats (type/ave/delta) on step 730000 - 2 0.956982 4.54289e-06 - 2 104.52 0.00046674 ----------------- Step 730000 ----- CPU = 6947.1053 (sec) ---------------- -TotEng = -3335.2436 KinEng = 636.4961 Temp = 294.9327 -PotEng = -3971.7397 E_bond = 0.2572 E_angle = 0.6155 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5881 -E_coul = 27004.2697 E_long = -31749.4701 Press = 1141.3588 -Volume = 10724.2250 -SHAKE stats (type/ave/delta) on step 735000 - 2 0.956971 8.33711e-06 - 2 104.52 0.000749582 ----------------- Step 735000 ----- CPU = 6994.2934 (sec) ---------------- -TotEng = -3348.5696 KinEng = 619.5811 Temp = 287.0948 -PotEng = -3968.1507 E_bond = 0.1054 E_angle = 0.4010 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.4465 -E_coul = 27014.5769 E_long = -31749.6805 Press = 135.0270 -Volume = 11133.2019 -SHAKE stats (type/ave/delta) on step 740000 - 2 0.956949 1.21608e-05 - 2 104.52 0.00111466 ----------------- Step 740000 ----- CPU = 7042.3947 (sec) ---------------- -TotEng = -3301.7043 KinEng = 641.3456 Temp = 297.1798 -PotEng = -3943.0499 E_bond = 0.5974 E_angle = 0.8212 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3114 -E_coul = 27095.0211 E_long = -31748.8010 Press = -677.0484 -Volume = 11213.7801 -SHAKE stats (type/ave/delta) on step 745000 - 2 0.957021 7.47766e-06 - 2 104.52 0.00063664 ----------------- Step 745000 ----- CPU = 7091.0610 (sec) ---------------- -TotEng = -3264.5194 KinEng = 658.8428 Temp = 305.2875 -PotEng = -3923.3623 E_bond = 1.4170 E_angle = 3.0994 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9158 -E_coul = 27074.1056 E_long = -31747.9000 Press = 447.8739 -Volume = 10803.7247 -SHAKE stats (type/ave/delta) on step 750000 - 2 0.956986 1.06217e-05 - 2 104.52 0.000860677 ----------------- Step 750000 ----- CPU = 7139.1649 (sec) ---------------- -TotEng = -3314.5405 KinEng = 631.6158 Temp = 292.6713 -PotEng = -3946.1564 E_bond = 1.0702 E_angle = 2.7879 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.3254 -E_coul = 27099.2430 E_long = -31750.5828 Press = -844.7934 -Volume = 11172.5913 -SHAKE stats (type/ave/delta) on step 755000 - 2 0.956968 1.22411e-05 - 2 104.52 0.00123958 ----------------- Step 755000 ----- CPU = 7184.3416 (sec) ---------------- -TotEng = -3215.8844 KinEng = 654.9866 Temp = 303.5006 -PotEng = -3870.8709 E_bond = 1.6124 E_angle = 2.3381 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0602 -E_coul = 27170.6729 E_long = -31748.5544 Press = -35.2676 -Volume = 10957.7833 -SHAKE stats (type/ave/delta) on step 760000 - 2 0.957024 7.59313e-06 - 2 104.52 0.000505942 ----------------- Step 760000 ----- CPU = 7230.5953 (sec) ---------------- -TotEng = -3304.0986 KinEng = 618.1804 Temp = 286.4457 -PotEng = -3922.2790 E_bond = 1.6288 E_angle = 1.6763 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5013 -E_coul = 27084.6341 E_long = -31747.7194 Press = -59.5795 -Volume = 10958.6297 -SHAKE stats (type/ave/delta) on step 765000 - 2 0.95704 1.25127e-05 - 2 104.52 0.00107005 ----------------- Step 765000 ----- CPU = 7275.3244 (sec) ---------------- -TotEng = -3317.0756 KinEng = 619.5455 Temp = 287.0783 -PotEng = -3936.6211 E_bond = 1.2449 E_angle = 1.5052 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5805 -E_coul = 27115.5999 E_long = -31746.5516 Press = -1051.7079 -Volume = 11110.1048 -SHAKE stats (type/ave/delta) on step 770000 - 2 0.957009 4.9976e-06 - 2 104.52 0.000386271 ----------------- Step 770000 ----- CPU = 7320.7832 (sec) ---------------- -TotEng = -3319.6891 KinEng = 654.1314 Temp = 303.1043 -PotEng = -3973.8205 E_bond = 0.5051 E_angle = 1.9650 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.5178 -E_coul = 27042.2133 E_long = -31748.0218 Press = -259.0872 -Volume = 10926.2435 -SHAKE stats (type/ave/delta) on step 775000 - 2 0.956967 6.96725e-06 - 2 104.52 0.000806431 ----------------- Step 775000 ----- CPU = 7365.1574 (sec) ---------------- -TotEng = -3293.1712 KinEng = 665.6188 Temp = 308.4272 -PotEng = -3958.7899 E_bond = 1.4878 E_angle = 0.8521 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9031 -E_coul = 27031.3626 E_long = -31749.3956 Press = 332.8294 -Volume = 11070.0613 -SHAKE stats (type/ave/delta) on step 780000 - 2 0.956988 1.29874e-05 - 2 104.52 0.00100738 ----------------- Step 780000 ----- CPU = 7413.1432 (sec) ---------------- -TotEng = -3324.9398 KinEng = 616.0863 Temp = 285.4754 -PotEng = -3941.0261 E_bond = 0.9600 E_angle = 1.0787 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3995 -E_coul = 27035.7805 E_long = -31751.2449 Press = 454.0434 -Volume = 11005.2030 -SHAKE stats (type/ave/delta) on step 785000 - 2 0.957042 5.47055e-06 - 2 104.52 0.000486694 ----------------- Step 785000 ----- CPU = 7460.2445 (sec) ---------------- -TotEng = -3322.2757 KinEng = 659.8501 Temp = 305.7542 -PotEng = -3982.1258 E_bond = 0.7504 E_angle = 0.5964 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 836.0845 -E_coul = 26928.2681 E_long = -31747.8252 Press = 2103.4904 -Volume = 10701.4816 -SHAKE stats (type/ave/delta) on step 790000 - 2 0.956994 5.79006e-06 - 2 104.52 0.00042675 ----------------- Step 790000 ----- CPU = 7508.3511 (sec) ---------------- -TotEng = -3271.3012 KinEng = 641.0047 Temp = 297.0218 -PotEng = -3912.3059 E_bond = 0.8441 E_angle = 0.3909 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4676 -E_coul = 27090.2440 E_long = -31749.2525 Press = 162.9346 -Volume = 11128.7761 -SHAKE stats (type/ave/delta) on step 795000 - 2 0.956926 4.57708e-06 - 2 104.52 0.000379294 ----------------- Step 795000 ----- CPU = 7556.3507 (sec) ---------------- -TotEng = -3392.2602 KinEng = 610.4987 Temp = 282.8863 -PotEng = -4002.7589 E_bond = 0.8736 E_angle = 1.0401 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.8760 -E_coul = 26981.1659 E_long = -31750.7146 Press = -225.8554 -Volume = 10995.4699 -SHAKE stats (type/ave/delta) on step 800000 - 2 0.957005 1.1171e-05 - 2 104.52 0.000857159 ----------------- Step 800000 ----- CPU = 7604.6389 (sec) ---------------- -TotEng = -3317.0813 KinEng = 630.2326 Temp = 292.0304 -PotEng = -3947.3139 E_bond = 1.9651 E_angle = 1.6042 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.8139 -E_coul = 27080.9725 E_long = -31748.6695 Press = -545.7723 -Volume = 10947.6581 -SHAKE stats (type/ave/delta) on step 805000 - 2 0.956974 6.42454e-06 - 2 104.52 0.000443676 ----------------- Step 805000 ----- CPU = 7652.4314 (sec) ---------------- -TotEng = -3356.8272 KinEng = 615.2014 Temp = 285.0654 -PotEng = -3972.0287 E_bond = 1.8350 E_angle = 1.8154 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9761 -E_coul = 27008.0621 E_long = -31748.7172 Press = 231.6188 -Volume = 10892.0773 -SHAKE stats (type/ave/delta) on step 810000 - 2 0.956982 4.99828e-06 - 2 104.52 0.000475982 ----------------- Step 810000 ----- CPU = 7700.8252 (sec) ---------------- -TotEng = -3275.1514 KinEng = 628.6004 Temp = 291.2740 -PotEng = -3903.7518 E_bond = 1.7863 E_angle = 3.2397 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9635 -E_coul = 27101.0239 E_long = -31748.7653 Press = 253.9156 -Volume = 11066.3777 -SHAKE stats (type/ave/delta) on step 815000 - 2 0.956978 9.94591e-06 - 2 104.52 0.000736322 ----------------- Step 815000 ----- CPU = 7748.5406 (sec) ---------------- -TotEng = -3225.6269 KinEng = 678.4068 Temp = 314.3528 -PotEng = -3904.0337 E_bond = 0.8450 E_angle = 3.2921 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.2149 -E_coul = 27158.3964 E_long = -31749.7821 Press = -1206.7049 -Volume = 11272.2381 -SHAKE stats (type/ave/delta) on step 820000 - 2 0.956994 8.85427e-06 - 2 104.52 0.000600927 ----------------- Step 820000 ----- CPU = 7797.1188 (sec) ---------------- -TotEng = -3325.7576 KinEng = 649.7833 Temp = 301.0896 -PotEng = -3975.5409 E_bond = 2.8013 E_angle = 1.6048 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.7298 -E_coul = 26958.8263 E_long = -31749.5033 Press = 1358.4764 -Volume = 10817.7623 -SHAKE stats (type/ave/delta) on step 825000 - 2 0.956996 1.06735e-05 - 2 104.52 0.00105854 ----------------- Step 825000 ----- CPU = 7845.4898 (sec) ---------------- -TotEng = -3330.0029 KinEng = 644.2169 Temp = 298.5103 -PotEng = -3974.2199 E_bond = 2.5489 E_angle = 1.3481 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1782 -E_coul = 27027.6880 E_long = -31748.9830 Press = -195.3031 -Volume = 11060.1174 -SHAKE stats (type/ave/delta) on step 830000 - 2 0.95709 1.01842e-05 - 2 104.52 0.00133591 ----------------- Step 830000 ----- CPU = 7893.1327 (sec) ---------------- -TotEng = -3275.9698 KinEng = 667.0024 Temp = 309.0683 -PotEng = -3942.9721 E_bond = 2.7150 E_angle = 3.0213 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8114 -E_coul = 27040.5847 E_long = -31752.1045 Press = 793.8005 -Volume = 10870.3224 -SHAKE stats (type/ave/delta) on step 835000 - 2 0.957002 5.89592e-06 - 2 104.52 0.00043172 ----------------- Step 835000 ----- CPU = 7940.2708 (sec) ---------------- -TotEng = -3292.3968 KinEng = 632.6475 Temp = 293.1493 -PotEng = -3925.0442 E_bond = 1.0038 E_angle = 2.0715 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2131 -E_coul = 27080.6206 E_long = -31747.9532 Press = 438.7549 -Volume = 10802.4147 -SHAKE stats (type/ave/delta) on step 840000 - 2 0.95707 7.07116e-06 - 2 104.52 0.00051756 ----------------- Step 840000 ----- CPU = 7987.4452 (sec) ---------------- -TotEng = -3338.6207 KinEng = 649.0296 Temp = 300.7403 -PotEng = -3987.6503 E_bond = 0.8709 E_angle = 1.9753 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1378 -E_coul = 27000.4647 E_long = -31750.0990 Press = 469.8851 -Volume = 10869.1357 -SHAKE stats (type/ave/delta) on step 845000 - 2 0.956966 6.54658e-06 - 2 104.52 0.000857792 ----------------- Step 845000 ----- CPU = 8034.4495 (sec) ---------------- -TotEng = -3292.6314 KinEng = 664.4836 Temp = 307.9012 -PotEng = -3957.1150 E_bond = 2.4086 E_angle = 1.3772 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5611 -E_coul = 27036.6919 E_long = -31748.1539 Press = -20.2013 -Volume = 11016.8594 -SHAKE stats (type/ave/delta) on step 850000 - 2 0.956968 1.25966e-05 - 2 104.52 0.00112175 ----------------- Step 850000 ----- CPU = 8081.6543 (sec) ---------------- -TotEng = -3357.4936 KinEng = 631.4438 Temp = 292.5916 -PotEng = -3988.9375 E_bond = 0.1170 E_angle = 0.3475 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.8836 -E_coul = 26974.5028 E_long = -31751.7884 Press = 535.6827 -Volume = 10882.5985 -SHAKE stats (type/ave/delta) on step 855000 - 2 0.95703 7.33474e-06 - 2 104.52 0.000724181 ----------------- Step 855000 ----- CPU = 8129.6228 (sec) ---------------- -TotEng = -3265.0943 KinEng = 640.7768 Temp = 296.9162 -PotEng = -3905.8711 E_bond = 0.8002 E_angle = 1.2900 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.2094 -E_coul = 27171.5601 E_long = -31750.7308 Press = -842.2962 -Volume = 10882.7476 -SHAKE stats (type/ave/delta) on step 860000 - 2 0.956961 5.36148e-06 - 2 104.52 0.000583472 ----------------- Step 860000 ----- CPU = 8177.2207 (sec) ---------------- -TotEng = -3264.7582 KinEng = 666.6241 Temp = 308.8931 -PotEng = -3931.3823 E_bond = 1.5883 E_angle = 2.9065 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.2039 -E_coul = 27051.9017 E_long = -31749.9827 Press = 859.6823 -Volume = 10820.9442 -SHAKE stats (type/ave/delta) on step 865000 - 2 0.956956 5.01127e-06 - 2 104.52 0.000391411 ----------------- Step 865000 ----- CPU = 8225.2256 (sec) ---------------- -TotEng = -3344.5553 KinEng = 617.9666 Temp = 286.3467 -PotEng = -3962.5218 E_bond = 0.8532 E_angle = 1.4982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0608 -E_coul = 27033.2940 E_long = -31748.2280 Press = -25.3232 -Volume = 11145.3123 -SHAKE stats (type/ave/delta) on step 870000 - 2 0.95703 4.62546e-06 - 2 104.52 0.00045099 ----------------- Step 870000 ----- CPU = 8273.1625 (sec) ---------------- -TotEng = -3338.5874 KinEng = 629.0675 Temp = 291.4905 -PotEng = -3967.6548 E_bond = 1.4311 E_angle = 2.3215 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.5399 -E_coul = 27102.7609 E_long = -31748.7082 Press = -948.9243 -Volume = 10711.8301 -SHAKE stats (type/ave/delta) on step 875000 - 2 0.956995 1.04645e-05 - 2 104.52 0.00100717 ----------------- Step 875000 ----- CPU = 8322.1238 (sec) ---------------- -TotEng = -3299.4349 KinEng = 626.1161 Temp = 290.1229 -PotEng = -3925.5511 E_bond = 1.0107 E_angle = 0.5406 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.7802 -E_coul = 27126.1372 E_long = -31751.0197 Press = -868.4797 -Volume = 10973.8065 -SHAKE stats (type/ave/delta) on step 880000 - 2 0.95699 7.36131e-06 - 2 104.52 0.000806109 ----------------- Step 880000 ----- CPU = 8368.2233 (sec) ---------------- -TotEng = -3325.1700 KinEng = 613.5633 Temp = 284.3063 -PotEng = -3938.7333 E_bond = 0.7864 E_angle = 0.3899 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.2234 -E_coul = 27126.1696 E_long = -31749.3026 Press = -1453.2213 -Volume = 11180.3407 -SHAKE stats (type/ave/delta) on step 885000 - 2 0.956967 5.54073e-06 - 2 104.52 0.000446312 ----------------- Step 885000 ----- CPU = 8415.0181 (sec) ---------------- -TotEng = -3292.8194 KinEng = 637.1613 Temp = 295.2409 -PotEng = -3929.9807 E_bond = 1.6056 E_angle = 0.6018 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7654 -E_coul = 27133.1803 E_long = -31749.1339 Press = -670.7644 -Volume = 10719.3962 -SHAKE stats (type/ave/delta) on step 890000 - 2 0.957031 1.08877e-05 - 2 104.52 0.000802821 ----------------- Step 890000 ----- CPU = 8460.8102 (sec) ---------------- -TotEng = -3294.5653 KinEng = 654.8309 Temp = 303.4285 -PotEng = -3949.3962 E_bond = 0.1046 E_angle = 1.0099 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6374 -E_coul = 27022.4730 E_long = -31750.6211 Press = 897.2952 -Volume = 10857.4022 -SHAKE stats (type/ave/delta) on step 895000 - 2 0.956972 5.83689e-06 - 2 104.52 0.000455875 ----------------- Step 895000 ----- CPU = 8506.9644 (sec) ---------------- -TotEng = -3219.3278 KinEng = 682.7989 Temp = 316.3879 -PotEng = -3902.1266 E_bond = 0.0782 E_angle = 1.3142 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.8396 -E_coul = 27149.6805 E_long = -31749.0392 Press = -231.3524 -Volume = 10936.9730 -SHAKE stats (type/ave/delta) on step 900000 - 2 0.957057 6.95178e-06 - 2 104.52 0.000467141 ----------------- Step 900000 ----- CPU = 8552.5779 (sec) ---------------- -TotEng = -3348.7606 KinEng = 650.6847 Temp = 301.5072 -PotEng = -3999.4454 E_bond = 0.8257 E_angle = 0.8161 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3405 -E_coul = 26989.7437 E_long = -31752.1714 Press = 85.1307 -Volume = 10855.6889 -SHAKE stats (type/ave/delta) on step 905000 - 2 0.956989 5.89327e-06 - 2 104.52 0.000593295 ----------------- Step 905000 ----- CPU = 8600.8277 (sec) ---------------- -TotEng = -3310.6806 KinEng = 679.2918 Temp = 314.7629 -PotEng = -3989.9723 E_bond = 0.6734 E_angle = 0.6144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.2121 -E_coul = 27007.0512 E_long = -31750.5234 Press = -150.5613 -Volume = 10939.8222 -SHAKE stats (type/ave/delta) on step 910000 - 2 0.956956 1.40157e-05 - 2 104.52 0.0011803 ----------------- Step 910000 ----- CPU = 8649.1694 (sec) ---------------- -TotEng = -3350.8048 KinEng = 611.2382 Temp = 283.2290 -PotEng = -3962.0430 E_bond = 0.7383 E_angle = 1.7722 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.1028 -E_coul = 27071.0844 E_long = -31749.7407 Press = -790.8559 -Volume = 11178.2647 -SHAKE stats (type/ave/delta) on step 915000 - 2 0.957061 5.16174e-06 - 2 104.52 0.000428455 ----------------- Step 915000 ----- CPU = 8698.0876 (sec) ---------------- -TotEng = -3256.6797 KinEng = 645.0202 Temp = 298.8825 -PotEng = -3901.6999 E_bond = 0.3654 E_angle = 1.4657 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4851 -E_coul = 27115.1323 E_long = -31747.1484 Press = -384.1868 -Volume = 11273.9067 -SHAKE stats (type/ave/delta) on step 920000 - 2 0.95693 5.63115e-06 - 2 104.52 0.000428761 ----------------- Step 920000 ----- CPU = 8746.4772 (sec) ---------------- -TotEng = -3368.3104 KinEng = 612.0485 Temp = 283.6044 -PotEng = -3980.3590 E_bond = 0.2161 E_angle = 2.8173 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9033 -E_coul = 26982.4493 E_long = -31749.7450 Press = 424.8949 -Volume = 10935.4055 -SHAKE stats (type/ave/delta) on step 925000 - 2 0.957013 4.68287e-06 - 2 104.52 0.000378121 ----------------- Step 925000 ----- CPU = 8794.4629 (sec) ---------------- -TotEng = -3346.5853 KinEng = 633.6014 Temp = 293.5913 -PotEng = -3980.1867 E_bond = 1.7335 E_angle = 1.6357 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.1793 -E_coul = 27003.6942 E_long = -31750.4295 Press = 71.0199 -Volume = 11124.9530 -SHAKE stats (type/ave/delta) on step 930000 - 2 0.957013 4.95115e-06 - 2 104.52 0.000413775 ----------------- Step 930000 ----- CPU = 8842.3272 (sec) ---------------- -TotEng = -3309.2995 KinEng = 663.8410 Temp = 307.6034 -PotEng = -3973.1405 E_bond = 2.2065 E_angle = 2.2822 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5372 -E_coul = 27054.8759 E_long = -31746.0423 Press = -616.1486 -Volume = 11073.3808 -SHAKE stats (type/ave/delta) on step 935000 - 2 0.957013 6.10098e-06 - 2 104.52 0.000499488 ----------------- Step 935000 ----- CPU = 8889.7383 (sec) ---------------- -TotEng = -3294.8398 KinEng = 669.2721 Temp = 310.1201 -PotEng = -3964.1119 E_bond = 0.5344 E_angle = 1.5386 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8980 -E_coul = 27063.2197 E_long = -31751.3025 Press = -489.4085 -Volume = 10916.5667 -SHAKE stats (type/ave/delta) on step 940000 - 2 0.957002 6.15593e-06 - 2 104.52 0.000669245 ----------------- Step 940000 ----- CPU = 8938.2082 (sec) ---------------- -TotEng = -3297.6425 KinEng = 635.0500 Temp = 294.2626 -PotEng = -3932.6925 E_bond = 0.7298 E_angle = 1.3492 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3294 -E_coul = 27094.6663 E_long = -31748.7672 Press = -718.7279 -Volume = 11188.4709 -SHAKE stats (type/ave/delta) on step 945000 - 2 0.957009 6.25747e-06 - 2 104.52 0.00059634 ----------------- Step 945000 ----- CPU = 8986.9190 (sec) ---------------- -TotEng = -3348.1151 KinEng = 659.9071 Temp = 305.7806 -PotEng = -4008.0222 E_bond = 0.4689 E_angle = 1.4316 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.9577 -E_coul = 26943.0428 E_long = -31753.9232 Press = 974.4571 -Volume = 10774.6546 -SHAKE stats (type/ave/delta) on step 950000 - 2 0.957002 4.19974e-06 - 2 104.52 0.000408529 ----------------- Step 950000 ----- CPU = 9036.3563 (sec) ---------------- -TotEng = -3363.2005 KinEng = 622.2083 Temp = 288.3122 -PotEng = -3985.4088 E_bond = 0.2051 E_angle = 0.8525 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8124 -E_coul = 27003.7151 E_long = -31746.9939 Press = 132.8915 -Volume = 10798.0596 -SHAKE stats (type/ave/delta) on step 955000 - 2 0.956989 7.68745e-06 - 2 104.52 0.0005761 ----------------- Step 955000 ----- CPU = 9084.8725 (sec) ---------------- -TotEng = -3304.6832 KinEng = 665.2799 Temp = 308.2702 -PotEng = -3969.9631 E_bond = 0.5055 E_angle = 0.6547 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.6552 -E_coul = 27068.2388 E_long = -31750.0173 Press = -588.4915 -Volume = 10866.2659 -SHAKE stats (type/ave/delta) on step 960000 - 2 0.957005 5.34761e-06 - 2 104.52 0.000457009 ----------------- Step 960000 ----- CPU = 9133.2739 (sec) ---------------- -TotEng = -3248.1475 KinEng = 650.8504 Temp = 301.5840 -PotEng = -3898.9979 E_bond = 1.9342 E_angle = 1.1584 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.2072 -E_coul = 27117.9488 E_long = -31749.2465 Press = -56.7747 -Volume = 11168.0668 -SHAKE stats (type/ave/delta) on step 965000 - 2 0.956998 1.24095e-05 - 2 104.52 0.00115795 ----------------- Step 965000 ----- CPU = 9179.7853 (sec) ---------------- -TotEng = -3263.4647 KinEng = 668.3152 Temp = 309.6767 -PotEng = -3931.7799 E_bond = 1.7872 E_angle = 0.4104 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7528 -E_coul = 27092.7876 E_long = -31750.5179 Press = -356.7003 -Volume = 11181.8971 -SHAKE stats (type/ave/delta) on step 970000 - 2 0.957037 8.72843e-06 - 2 104.52 0.000814396 ----------------- Step 970000 ----- CPU = 9227.8721 (sec) ---------------- -TotEng = -3251.8170 KinEng = 658.2536 Temp = 305.0144 -PotEng = -3910.0705 E_bond = 1.7177 E_angle = 2.1309 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4275 -E_coul = 27127.8031 E_long = -31750.1496 Press = -429.1648 -Volume = 10998.5192 -SHAKE stats (type/ave/delta) on step 975000 - 2 0.956964 5.42645e-06 - 2 104.52 0.000444557 ----------------- Step 975000 ----- CPU = 9275.4163 (sec) ---------------- -TotEng = -3270.3984 KinEng = 645.9935 Temp = 299.3335 -PotEng = -3916.3919 E_bond = 0.6251 E_angle = 4.7389 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6960 -E_coul = 27106.6003 E_long = -31751.0521 Press = -397.6724 -Volume = 11132.3743 -SHAKE stats (type/ave/delta) on step 980000 - 2 0.957043 9.25264e-06 - 2 104.52 0.00092678 ----------------- Step 980000 ----- CPU = 9324.6874 (sec) ---------------- -TotEng = -3299.5807 KinEng = 615.4823 Temp = 285.1955 -PotEng = -3915.0629 E_bond = 1.4065 E_angle = 3.0404 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.7989 -E_coul = 27129.4243 E_long = -31748.7331 Press = -605.9972 -Volume = 10994.1398 -SHAKE stats (type/ave/delta) on step 985000 - 2 0.957054 6.82566e-06 - 2 104.52 0.000496254 ----------------- Step 985000 ----- CPU = 9373.6496 (sec) ---------------- -TotEng = -3272.1350 KinEng = 647.9458 Temp = 300.2381 -PotEng = -3920.0809 E_bond = 1.8908 E_angle = 2.5278 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1053 -E_coul = 27102.9580 E_long = -31748.5628 Press = 195.7236 -Volume = 10749.9042 -SHAKE stats (type/ave/delta) on step 990000 - 2 0.957005 5.43095e-06 - 2 104.52 0.00045786 ----------------- Step 990000 ----- CPU = 9422.2530 (sec) ---------------- -TotEng = -3286.6202 KinEng = 661.6149 Temp = 306.5719 -PotEng = -3948.2350 E_bond = 0.3384 E_angle = 3.5977 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5437 -E_coul = 27042.2262 E_long = -31750.9410 Press = 675.8944 -Volume = 10843.9203 -SHAKE stats (type/ave/delta) on step 995000 - 2 0.956962 7.91948e-06 - 2 104.52 0.000791734 ----------------- Step 995000 ----- CPU = 9470.2613 (sec) ---------------- -TotEng = -3292.8341 KinEng = 666.7847 Temp = 308.9675 -PotEng = -3959.6188 E_bond = 2.0177 E_angle = 4.0658 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.6333 -E_coul = 27044.5252 E_long = -31749.8609 Press = 97.2471 -Volume = 10912.2390 -SHAKE stats (type/ave/delta) on step 1000000 - 2 0.956985 9.81406e-06 - 2 104.52 0.000631336 ----------------- Step 1000000 ----- CPU = 9517.9826 (sec) ---------------- -TotEng = -3281.4889 KinEng = 635.1543 Temp = 294.3109 -PotEng = -3916.6432 E_bond = 1.4802 E_angle = 2.7295 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8836 -E_coul = 27068.5673 E_long = -31748.3038 Press = 373.0197 -Volume = 10998.4812 -SHAKE stats (type/ave/delta) on step 1005000 - 2 0.957017 5.66063e-06 - 2 104.52 0.000458834 ----------------- Step 1005000 ----- CPU = 9563.6364 (sec) ---------------- -TotEng = -3222.6368 KinEng = 674.4030 Temp = 312.4976 -PotEng = -3897.0398 E_bond = 1.2438 E_angle = 2.2356 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5940 -E_coul = 27065.1205 E_long = -31748.2337 Press = 1204.1185 -Volume = 11053.9455 -SHAKE stats (type/ave/delta) on step 1010000 - 2 0.957014 9.41982e-06 - 2 104.52 0.000916705 ----------------- Step 1010000 ----- CPU = 9609.2835 (sec) ---------------- -TotEng = -3289.5142 KinEng = 638.2337 Temp = 295.7378 -PotEng = -3927.7480 E_bond = 2.5496 E_angle = 2.0463 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0608 -E_coul = 27051.1909 E_long = -31748.5956 Press = 431.1270 -Volume = 11300.1137 -SHAKE stats (type/ave/delta) on step 1015000 - 2 0.957021 5.6568e-06 - 2 104.52 0.000387295 ----------------- Step 1015000 ----- CPU = 9655.5048 (sec) ---------------- -TotEng = -3362.5154 KinEng = 630.1549 Temp = 291.9944 -PotEng = -3992.6703 E_bond = 1.4590 E_angle = 0.9185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1526 -E_coul = 27002.8908 E_long = -31751.0911 Press = -107.2174 -Volume = 10900.1091 -SHAKE stats (type/ave/delta) on step 1020000 - 2 0.957013 7.04779e-06 - 2 104.52 0.000691327 ----------------- Step 1020000 ----- CPU = 9700.1701 (sec) ---------------- -TotEng = -3308.4353 KinEng = 604.4302 Temp = 280.0743 -PotEng = -3912.8655 E_bond = 2.2890 E_angle = 1.6887 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.7502 -E_coul = 27042.3653 E_long = -31750.9587 Press = 1071.1848 -Volume = 10930.1877 -SHAKE stats (type/ave/delta) on step 1025000 - 2 0.957002 9.31566e-06 - 2 104.52 0.000719907 ----------------- Step 1025000 ----- CPU = 9746.1774 (sec) ---------------- -TotEng = -3232.9316 KinEng = 661.2156 Temp = 306.3869 -PotEng = -3894.1471 E_bond = 2.5702 E_angle = 1.6417 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.1136 -E_coul = 27137.0272 E_long = -31748.4999 Press = -390.1340 -Volume = 11119.0659 -SHAKE stats (type/ave/delta) on step 1030000 - 2 0.95708 4.71259e-06 - 2 104.52 0.000400966 ----------------- Step 1030000 ----- CPU = 9793.6370 (sec) ---------------- -TotEng = -3343.4512 KinEng = 639.8932 Temp = 296.5068 -PotEng = -3983.3444 E_bond = 2.5652 E_angle = 1.9465 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.0274 -E_coul = 26996.0919 E_long = -31750.9754 Press = 1047.7738 -Volume = 10524.8685 -SHAKE stats (type/ave/delta) on step 1035000 - 2 0.957001 1.46118e-05 - 2 104.52 0.00111134 ----------------- Step 1035000 ----- CPU = 9841.8337 (sec) ---------------- -TotEng = -3340.3467 KinEng = 643.4073 Temp = 298.1351 -PotEng = -3983.7541 E_bond = 3.0918 E_angle = 2.2720 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3302 -E_coul = 27012.8528 E_long = -31752.3008 Press = -317.2906 -Volume = 10870.0170 -SHAKE stats (type/ave/delta) on step 1040000 - 2 0.956957 9.10918e-06 - 2 104.52 0.000683773 ----------------- Step 1040000 ----- CPU = 9890.5787 (sec) ---------------- -TotEng = -3304.6856 KinEng = 638.0686 Temp = 295.6613 -PotEng = -3942.7542 E_bond = 0.6376 E_angle = 3.2783 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.6857 -E_coul = 27125.6686 E_long = -31750.0244 Press = -320.2800 -Volume = 10599.8963 -SHAKE stats (type/ave/delta) on step 1045000 - 2 0.956951 6.59958e-06 - 2 104.52 0.000569325 ----------------- Step 1045000 ----- CPU = 9938.4747 (sec) ---------------- -TotEng = -3315.1174 KinEng = 656.8809 Temp = 304.3784 -PotEng = -3971.9984 E_bond = 0.2414 E_angle = 2.2559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.9475 -E_coul = 27025.1466 E_long = -31749.5898 Press = 126.4172 -Volume = 10905.9566 -SHAKE stats (type/ave/delta) on step 1050000 - 2 0.95697 6.59251e-06 - 2 104.52 0.000466173 ----------------- Step 1050000 ----- CPU = 9987.2399 (sec) ---------------- -TotEng = -3317.3979 KinEng = 668.1783 Temp = 309.6132 -PotEng = -3985.5762 E_bond = 3.2033 E_angle = 1.7140 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2951 -E_coul = 26986.4267 E_long = -31751.2152 Press = 24.1795 -Volume = 11082.4856 -SHAKE stats (type/ave/delta) on step 1055000 - 2 0.957018 4.50086e-06 - 2 104.52 0.000481657 ----------------- Step 1055000 ----- CPU = 10035.3591 (sec) ---------------- -TotEng = -3360.6781 KinEng = 653.1659 Temp = 302.6570 -PotEng = -4013.8440 E_bond = 2.0684 E_angle = 1.1789 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.5763 -E_coul = 26935.3396 E_long = -31749.0072 Press = 674.4177 -Volume = 11010.4384 -SHAKE stats (type/ave/delta) on step 1060000 - 2 0.957024 3.90349e-06 - 2 104.52 0.00047651 ----------------- Step 1060000 ----- CPU = 10082.9952 (sec) ---------------- -TotEng = -3239.2763 KinEng = 657.4748 Temp = 304.6535 -PotEng = -3896.7511 E_bond = 1.2695 E_angle = 2.9371 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.9548 -E_coul = 27065.5398 E_long = -31747.4522 Press = 1182.3733 -Volume = 10980.5536 -SHAKE stats (type/ave/delta) on step 1065000 - 2 0.957002 5.06764e-06 - 2 104.52 0.000420503 ----------------- Step 1065000 ----- CPU = 10131.3742 (sec) ---------------- -TotEng = -3313.4188 KinEng = 645.6643 Temp = 299.1809 -PotEng = -3959.0830 E_bond = 1.5229 E_angle = 1.8157 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.3998 -E_coul = 27011.1577 E_long = -31751.9791 Press = 1419.6716 -Volume = 10464.5634 -SHAKE stats (type/ave/delta) on step 1070000 - 2 0.957043 6.17219e-06 - 2 104.52 0.000417867 ----------------- Step 1070000 ----- CPU = 10179.7344 (sec) ---------------- -TotEng = -3307.9672 KinEng = 638.9589 Temp = 296.0738 -PotEng = -3946.9261 E_bond = 1.7153 E_angle = 1.8768 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7553 -E_coul = 27071.2247 E_long = -31749.4982 Press = -372.5821 -Volume = 10863.0622 -SHAKE stats (type/ave/delta) on step 1075000 - 2 0.95699 5.33376e-06 - 2 104.52 0.000448231 ----------------- Step 1075000 ----- CPU = 10228.1371 (sec) ---------------- -TotEng = -3281.7537 KinEng = 666.2012 Temp = 308.6971 -PotEng = -3947.9549 E_bond = 1.0443 E_angle = 4.1752 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.1797 -E_coul = 27034.0628 E_long = -31750.4169 Press = 440.3186 -Volume = 11031.9551 -SHAKE stats (type/ave/delta) on step 1080000 - 2 0.956985 5.84438e-06 - 2 104.52 0.000569602 ----------------- Step 1080000 ----- CPU = 10277.0596 (sec) ---------------- -TotEng = -3295.5875 KinEng = 614.6802 Temp = 284.8239 -PotEng = -3910.2677 E_bond = 2.9385 E_angle = 1.5655 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0854 -E_coul = 27101.7858 E_long = -31752.6429 Press = 20.6984 -Volume = 11152.0191 -SHAKE stats (type/ave/delta) on step 1085000 - 2 0.956958 9.79403e-06 - 2 104.52 0.000828536 ----------------- Step 1085000 ----- CPU = 10326.4352 (sec) ---------------- -TotEng = -3292.0608 KinEng = 643.0736 Temp = 297.9805 -PotEng = -3935.1345 E_bond = 1.6473 E_angle = 3.9112 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.6807 -E_coul = 27079.3598 E_long = -31748.7335 Press = -33.4306 -Volume = 10925.5641 -SHAKE stats (type/ave/delta) on step 1090000 - 2 0.95696 7.71855e-06 - 2 104.52 0.000858289 ----------------- Step 1090000 ----- CPU = 10375.1440 (sec) ---------------- -TotEng = -3352.5583 KinEng = 607.5752 Temp = 281.5316 -PotEng = -3960.1335 E_bond = 2.8048 E_angle = 2.1764 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.4601 -E_coul = 26975.5407 E_long = -31749.1154 Press = 1097.0911 -Volume = 10910.2537 -SHAKE stats (type/ave/delta) on step 1095000 - 2 0.957059 5.3388e-06 - 2 104.52 0.000579364 ----------------- Step 1095000 ----- CPU = 10423.6528 (sec) ---------------- -TotEng = -3294.7188 KinEng = 624.1594 Temp = 289.2162 -PotEng = -3918.8782 E_bond = 2.5104 E_angle = 4.1502 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6380 -E_coul = 27111.0177 E_long = -31751.1945 Press = -367.4506 -Volume = 10954.1746 -SHAKE stats (type/ave/delta) on step 1100000 - 2 0.957048 1.21392e-05 - 2 104.52 0.000700723 ----------------- Step 1100000 ----- CPU = 10473.6744 (sec) ---------------- -TotEng = -3279.5925 KinEng = 640.1741 Temp = 296.6369 -PotEng = -3919.7666 E_bond = 2.5435 E_angle = 1.6094 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.3727 -E_coul = 27007.1792 E_long = -31751.4714 Press = 1213.9510 -Volume = 11225.8759 -SHAKE stats (type/ave/delta) on step 1105000 - 2 0.956967 1.12235e-05 - 2 104.52 0.000543358 ----------------- Step 1105000 ----- CPU = 10522.2582 (sec) ---------------- -TotEng = -3314.6157 KinEng = 639.9473 Temp = 296.5318 -PotEng = -3954.5629 E_bond = 2.1248 E_angle = 4.0366 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.6647 -E_coul = 27069.4830 E_long = -31750.8721 Press = -302.9945 -Volume = 10890.4303 -SHAKE stats (type/ave/delta) on step 1110000 - 2 0.956976 6.01352e-06 - 2 104.52 0.00044498 ----------------- Step 1110000 ----- CPU = 10570.2843 (sec) ---------------- -TotEng = -3287.0567 KinEng = 657.0958 Temp = 304.4779 -PotEng = -3944.1525 E_bond = 0.5444 E_angle = 1.3978 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6102 -E_coul = 27047.5993 E_long = -31748.3043 Press = -117.0841 -Volume = 11184.7463 -SHAKE stats (type/ave/delta) on step 1115000 - 2 0.956976 9.37838e-06 - 2 104.52 0.000705072 ----------------- Step 1115000 ----- CPU = 10618.1391 (sec) ---------------- -TotEng = -3236.4385 KinEng = 663.9145 Temp = 307.6375 -PotEng = -3900.3530 E_bond = 1.5174 E_angle = 2.4506 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.3440 -E_coul = 27080.9088 E_long = -31750.5738 Press = 688.6441 -Volume = 10932.7850 -SHAKE stats (type/ave/delta) on step 1120000 - 2 0.95703 5.71359e-06 - 2 104.52 0.000419667 ----------------- Step 1120000 ----- CPU = 10667.0933 (sec) ---------------- -TotEng = -3313.9234 KinEng = 635.4880 Temp = 294.4655 -PotEng = -3949.4114 E_bond = 1.8207 E_angle = 0.9214 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1807 -E_coul = 27038.9418 E_long = -31749.2761 Press = 846.0295 -Volume = 10716.7224 -SHAKE stats (type/ave/delta) on step 1125000 - 2 0.957024 1.02084e-05 - 2 104.52 0.00100185 ----------------- Step 1125000 ----- CPU = 10715.7788 (sec) ---------------- -TotEng = -3318.5739 KinEng = 640.1556 Temp = 296.6283 -PotEng = -3958.7294 E_bond = 1.2947 E_angle = 1.9642 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.5881 -E_coul = 27098.4604 E_long = -31749.0368 Press = -941.5746 -Volume = 10728.4828 -SHAKE stats (type/ave/delta) on step 1130000 - 2 0.956984 6.44148e-06 - 2 104.52 0.000509185 ----------------- Step 1130000 ----- CPU = 10761.1024 (sec) ---------------- -TotEng = -3271.2143 KinEng = 675.5230 Temp = 313.0165 -PotEng = -3946.7372 E_bond = 1.7221 E_angle = 1.7611 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7109 -E_coul = 27037.5065 E_long = -31745.4378 Press = -171.9769 -Volume = 11254.6824 -SHAKE stats (type/ave/delta) on step 1135000 - 2 0.957011 4.88891e-06 - 2 104.52 0.000412991 ----------------- Step 1135000 ----- CPU = 10807.4076 (sec) ---------------- -TotEng = -3257.2398 KinEng = 677.0894 Temp = 313.7424 -PotEng = -3934.3293 E_bond = 0.6643 E_angle = 0.8403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9808 -E_coul = 27060.0028 E_long = -31747.8175 Press = 791.6936 -Volume = 10874.8224 -SHAKE stats (type/ave/delta) on step 1140000 - 2 0.956928 4.46236e-06 - 2 104.52 0.000423663 ----------------- Step 1140000 ----- CPU = 10853.8094 (sec) ---------------- -TotEng = -3338.6391 KinEng = 636.7471 Temp = 295.0490 -PotEng = -3975.3862 E_bond = 0.9807 E_angle = 0.2360 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9944 -E_coul = 27036.5180 E_long = -31749.1154 Press = -334.7681 -Volume = 10966.0342 -SHAKE stats (type/ave/delta) on step 1145000 - 2 0.957016 5.59148e-06 - 2 104.52 0.000449932 ----------------- Step 1145000 ----- CPU = 10898.4398 (sec) ---------------- -TotEng = -3303.6348 KinEng = 631.1783 Temp = 292.4686 -PotEng = -3934.8131 E_bond = 1.5793 E_angle = 1.8429 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.4651 -E_coul = 27086.1116 E_long = -31748.8119 Press = -511.7001 -Volume = 11067.2808 -SHAKE stats (type/ave/delta) on step 1150000 - 2 0.957045 4.99138e-06 - 2 104.52 0.000431356 ----------------- Step 1150000 ----- CPU = 10943.2765 (sec) ---------------- -TotEng = -3261.8119 KinEng = 665.2458 Temp = 308.2544 -PotEng = -3927.0577 E_bond = 1.7358 E_angle = 0.5469 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5958 -E_coul = 27124.6552 E_long = -31750.5914 Press = -783.4571 -Volume = 11125.2622 -SHAKE stats (type/ave/delta) on step 1155000 - 2 0.957005 7.63902e-06 - 2 104.52 0.000536439 ----------------- Step 1155000 ----- CPU = 10990.4020 (sec) ---------------- -TotEng = -3334.6421 KinEng = 650.1904 Temp = 301.2782 -PotEng = -3984.8324 E_bond = 0.7491 E_angle = 1.2616 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3031 -E_coul = 27032.0793 E_long = -31749.2256 Press = -356.2515 -Volume = 10748.2160 -SHAKE stats (type/ave/delta) on step 1160000 - 2 0.95699 8.72419e-06 - 2 104.52 0.000649018 ----------------- Step 1160000 ----- CPU = 11038.3687 (sec) ---------------- -TotEng = -3261.3324 KinEng = 664.6779 Temp = 307.9912 -PotEng = -3926.0103 E_bond = 1.3978 E_angle = 2.0693 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1734 -E_coul = 27063.5850 E_long = -31751.2358 Press = 322.7329 -Volume = 10977.3243 -SHAKE stats (type/ave/delta) on step 1165000 - 2 0.957011 5.21243e-06 - 2 104.52 0.000454136 ----------------- Step 1165000 ----- CPU = 11088.3178 (sec) ---------------- -TotEng = -3353.4947 KinEng = 621.8527 Temp = 288.1474 -PotEng = -3975.3474 E_bond = 1.3498 E_angle = 0.9705 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9872 -E_coul = 27020.2453 E_long = -31752.9002 Press = -90.5482 -Volume = 10962.0876 -SHAKE stats (type/ave/delta) on step 1170000 - 2 0.956951 5.57238e-06 - 2 104.52 0.000463478 ----------------- Step 1170000 ----- CPU = 11137.0239 (sec) ---------------- -TotEng = -3261.1784 KinEng = 664.9614 Temp = 308.1226 -PotEng = -3926.1397 E_bond = 1.4976 E_angle = 4.1751 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.8051 -E_coul = 27022.4716 E_long = -31748.0891 Press = 947.7558 -Volume = 11078.6005 -SHAKE stats (type/ave/delta) on step 1175000 - 2 0.956971 4.63668e-06 - 2 104.52 0.000409176 ----------------- Step 1175000 ----- CPU = 11185.0555 (sec) ---------------- -TotEng = -3291.1494 KinEng = 632.4303 Temp = 293.0487 -PotEng = -3923.5797 E_bond = 0.3212 E_angle = 2.4686 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.2063 -E_coul = 27087.9220 E_long = -31751.4978 Press = 148.4481 -Volume = 10920.0387 -SHAKE stats (type/ave/delta) on step 1180000 - 2 0.957032 7.59366e-06 - 2 104.52 0.000917025 ----------------- Step 1180000 ----- CPU = 11232.7726 (sec) ---------------- -TotEng = -3372.1013 KinEng = 651.3440 Temp = 301.8127 -PotEng = -4023.4453 E_bond = 1.4052 E_angle = 2.1160 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8601 -E_coul = 26959.1009 E_long = -31751.9275 Press = 59.2900 -Volume = 11066.6126 -SHAKE stats (type/ave/delta) on step 1185000 - 2 0.956961 1.36851e-05 - 2 104.52 0.0013335 ----------------- Step 1185000 ----- CPU = 11280.7930 (sec) ---------------- -TotEng = -3317.1973 KinEng = 637.4704 Temp = 295.3841 -PotEng = -3954.6677 E_bond = 0.3496 E_angle = 0.7534 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.1258 -E_coul = 27054.0114 E_long = -31746.9079 Press = -116.1790 -Volume = 11028.7381 -SHAKE stats (type/ave/delta) on step 1190000 - 2 0.95701 5.1605e-06 - 2 104.52 0.000415532 ----------------- Step 1190000 ----- CPU = 11328.6364 (sec) ---------------- -TotEng = -3295.3259 KinEng = 660.4940 Temp = 306.0525 -PotEng = -3955.8198 E_bond = 1.3223 E_angle = 2.5837 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4612 -E_coul = 27086.9622 E_long = -31750.1493 Press = -993.6671 -Volume = 10970.0784 -SHAKE stats (type/ave/delta) on step 1195000 - 2 0.956959 8.29341e-06 - 2 104.52 0.000566916 ----------------- Step 1195000 ----- CPU = 11376.8291 (sec) ---------------- -TotEng = -3335.9876 KinEng = 626.6940 Temp = 290.3907 -PotEng = -3962.6816 E_bond = 1.1360 E_angle = 2.1837 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5904 -E_coul = 27039.7876 E_long = -31750.3793 Press = 272.1800 -Volume = 10688.7919 -SHAKE stats (type/ave/delta) on step 1200000 - 2 0.956984 6.50927e-06 - 2 104.52 0.000465515 ----------------- Step 1200000 ----- CPU = 11426.1606 (sec) ---------------- -TotEng = -3317.0459 KinEng = 655.0371 Temp = 303.5240 -PotEng = -3972.0830 E_bond = 1.5728 E_angle = 2.2441 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.9021 -E_coul = 26997.6612 E_long = -31751.4632 Press = 521.6406 -Volume = 11018.2020 -SHAKE stats (type/ave/delta) on step 1205000 - 2 0.957085 7.16349e-06 - 2 104.52 0.000885415 ----------------- Step 1205000 ----- CPU = 11473.6828 (sec) ---------------- -TotEng = -3304.8201 KinEng = 656.1966 Temp = 304.0613 -PotEng = -3961.0167 E_bond = 1.5691 E_angle = 0.5964 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9499 -E_coul = 27056.6531 E_long = -31748.7852 Press = -820.6333 -Volume = 11162.0074 -SHAKE stats (type/ave/delta) on step 1210000 - 2 0.956996 6.78825e-06 - 2 104.52 0.000702966 ----------------- Step 1210000 ----- CPU = 11522.0816 (sec) ---------------- -TotEng = -3282.7276 KinEng = 656.6493 Temp = 304.2710 -PotEng = -3939.3769 E_bond = 1.2561 E_angle = 4.1062 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2120 -E_coul = 27071.3814 E_long = -31750.3326 Press = 104.6074 -Volume = 10903.9445 -SHAKE stats (type/ave/delta) on step 1215000 - 2 0.957061 4.1807e-06 - 2 104.52 0.000387886 ----------------- Step 1215000 ----- CPU = 11569.9821 (sec) ---------------- -TotEng = -3357.7243 KinEng = 633.2560 Temp = 293.4313 -PotEng = -3990.9803 E_bond = 0.4823 E_angle = 2.1463 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9451 -E_coul = 26973.6088 E_long = -31751.1627 Press = 483.5038 -Volume = 10933.1109 -SHAKE stats (type/ave/delta) on step 1220000 - 2 0.957051 1.41242e-05 - 2 104.52 0.000920298 ----------------- Step 1220000 ----- CPU = 11618.4477 (sec) ---------------- -TotEng = -3255.4799 KinEng = 641.7280 Temp = 297.3570 -PotEng = -3897.2079 E_bond = 1.3883 E_angle = 3.2882 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 659.1989 -E_coul = 27189.0557 E_long = -31750.1390 Press = -1594.7185 -Volume = 11301.9795 -SHAKE stats (type/ave/delta) on step 1225000 - 2 0.956963 4.5409e-06 - 2 104.52 0.000395432 ----------------- Step 1225000 ----- CPU = 11666.4797 (sec) ---------------- -TotEng = -3365.0861 KinEng = 636.0923 Temp = 294.7456 -PotEng = -4001.1784 E_bond = 1.2799 E_angle = 0.7388 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8615 -E_coul = 26980.3114 E_long = -31750.3701 Press = -154.0587 -Volume = 11181.6769 -SHAKE stats (type/ave/delta) on step 1230000 - 2 0.957026 6.66636e-06 - 2 104.52 0.000524252 ----------------- Step 1230000 ----- CPU = 11714.7166 (sec) ---------------- -TotEng = -3310.0127 KinEng = 643.6517 Temp = 298.2484 -PotEng = -3953.6644 E_bond = 2.0536 E_angle = 1.2718 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3508 -E_coul = 27041.5413 E_long = -31751.8819 Press = 143.3935 -Volume = 10906.6468 -SHAKE stats (type/ave/delta) on step 1235000 - 2 0.956986 3.97912e-06 - 2 104.52 0.000425625 ----------------- Step 1235000 ----- CPU = 11762.3487 (sec) ---------------- -TotEng = -3258.7947 KinEng = 644.2590 Temp = 298.5297 -PotEng = -3903.0537 E_bond = 1.0599 E_angle = 0.8199 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8089 -E_coul = 27113.4748 E_long = -31749.2171 Press = 504.9685 -Volume = 10817.8543 -SHAKE stats (type/ave/delta) on step 1240000 - 2 0.95696 4.62146e-06 - 2 104.52 0.000474269 ----------------- Step 1240000 ----- CPU = 11810.0761 (sec) ---------------- -TotEng = -3321.9352 KinEng = 632.6850 Temp = 293.1667 -PotEng = -3954.6202 E_bond = 0.4570 E_angle = 2.1397 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3594 -E_coul = 27028.5207 E_long = -31747.0969 Press = 52.2031 -Volume = 11157.3839 -SHAKE stats (type/ave/delta) on step 1245000 - 2 0.95694 4.88043e-06 - 2 104.52 0.000442675 ----------------- Step 1245000 ----- CPU = 11857.4141 (sec) ---------------- -TotEng = -3285.1872 KinEng = 638.2041 Temp = 295.7241 -PotEng = -3923.3913 E_bond = 2.7401 E_angle = 1.3147 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.5326 -E_coul = 27006.5758 E_long = -31749.5544 Press = 2157.7216 -Volume = 10792.4832 -SHAKE stats (type/ave/delta) on step 1250000 - 2 0.957017 6.02504e-06 - 2 104.52 0.000754389 ----------------- Step 1250000 ----- CPU = 11906.3097 (sec) ---------------- -TotEng = -3259.9410 KinEng = 683.3175 Temp = 316.6283 -PotEng = -3943.2585 E_bond = 1.8828 E_angle = 1.9251 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.9820 -E_coul = 27107.0628 E_long = -31749.1111 Press = -1276.7644 -Volume = 11256.7024 -SHAKE stats (type/ave/delta) on step 1255000 - 2 0.956944 5.73221e-06 - 2 104.52 0.000512162 ----------------- Step 1255000 ----- CPU = 11952.6051 (sec) ---------------- -TotEng = -3322.7220 KinEng = 598.0668 Temp = 277.1257 -PotEng = -3920.7888 E_bond = 0.8264 E_angle = 0.9598 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.7954 -E_coul = 27034.0303 E_long = -31749.4006 Press = 1195.7538 -Volume = 10961.1943 -SHAKE stats (type/ave/delta) on step 1260000 - 2 0.95701 4.57533e-06 - 2 104.52 0.000425509 ----------------- Step 1260000 ----- CPU = 11997.8889 (sec) ---------------- -TotEng = -3301.1590 KinEng = 639.7193 Temp = 296.4262 -PotEng = -3940.8783 E_bond = 0.8955 E_angle = 1.3816 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.3087 -E_coul = 27058.7858 E_long = -31749.2500 Press = -359.7052 -Volume = 11371.4725 -SHAKE stats (type/ave/delta) on step 1265000 - 2 0.957038 5.37716e-06 - 2 104.52 0.000444214 ----------------- Step 1265000 ----- CPU = 12042.4379 (sec) ---------------- -TotEng = -3343.2203 KinEng = 610.4658 Temp = 282.8710 -PotEng = -3953.6862 E_bond = 0.9407 E_angle = 0.3804 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7994 -E_coul = 27066.4719 E_long = -31752.2784 Press = -247.0877 -Volume = 11038.4773 -SHAKE stats (type/ave/delta) on step 1270000 - 2 0.957036 5.30035e-06 - 2 104.52 0.000432439 ----------------- Step 1270000 ----- CPU = 12087.6864 (sec) ---------------- -TotEng = -3251.6893 KinEng = 659.4576 Temp = 305.5723 -PotEng = -3911.1469 E_bond = 1.7457 E_angle = 0.8366 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3916 -E_coul = 27100.5383 E_long = -31746.6591 Press = -29.8757 -Volume = 11042.6669 -SHAKE stats (type/ave/delta) on step 1275000 - 2 0.956996 1.08694e-05 - 2 104.52 0.00150776 ----------------- Step 1275000 ----- CPU = 12132.1298 (sec) ---------------- -TotEng = -3338.1934 KinEng = 651.4811 Temp = 301.8763 -PotEng = -3989.6745 E_bond = 1.7297 E_angle = 1.6342 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2290 -E_coul = 26993.0450 E_long = -31751.3125 Press = 304.9711 -Volume = 10948.6278 -SHAKE stats (type/ave/delta) on step 1280000 - 2 0.957037 6.61675e-06 - 2 104.52 0.000608636 ----------------- Step 1280000 ----- CPU = 12178.5660 (sec) ---------------- -TotEng = -3326.3050 KinEng = 653.0028 Temp = 302.5814 -PotEng = -3979.3078 E_bond = 0.1847 E_angle = 2.4527 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7021 -E_coul = 27017.6755 E_long = -31749.3228 Press = -66.5233 -Volume = 10976.7046 -SHAKE stats (type/ave/delta) on step 1285000 - 2 0.957029 8.66155e-06 - 2 104.52 0.000706229 ----------------- Step 1285000 ----- CPU = 12225.3534 (sec) ---------------- -TotEng = -3319.1122 KinEng = 649.1125 Temp = 300.7787 -PotEng = -3968.2248 E_bond = 3.4179 E_angle = 3.9623 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3833 -E_coul = 27020.0287 E_long = -31749.0169 Press = 443.4767 -Volume = 10819.8678 -SHAKE stats (type/ave/delta) on step 1290000 - 2 0.956993 5.46954e-06 - 2 104.52 0.000460244 ----------------- Step 1290000 ----- CPU = 12273.5787 (sec) ---------------- -TotEng = -3281.0973 KinEng = 664.1013 Temp = 307.7241 -PotEng = -3945.1987 E_bond = 1.4381 E_angle = 2.3472 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2821 -E_coul = 27058.7679 E_long = -31747.0339 Press = 51.8457 -Volume = 10906.5445 -SHAKE stats (type/ave/delta) on step 1295000 - 2 0.956983 8.85868e-06 - 2 104.52 0.000633305 ----------------- Step 1295000 ----- CPU = 12320.9886 (sec) ---------------- -TotEng = -3261.3624 KinEng = 636.1093 Temp = 294.7535 -PotEng = -3897.4717 E_bond = 2.0511 E_angle = 1.8284 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0610 -E_coul = 27088.7022 E_long = -31748.1144 Press = 234.6563 -Volume = 11071.1634 -SHAKE stats (type/ave/delta) on step 1300000 - 2 0.957037 4.23642e-06 - 2 104.52 0.000436968 ----------------- Step 1300000 ----- CPU = 12369.1463 (sec) ---------------- -TotEng = -3316.9083 KinEng = 627.1995 Temp = 290.6249 -PotEng = -3944.1078 E_bond = 1.0020 E_angle = 1.6467 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.9330 -E_coul = 27080.7455 E_long = -31750.4351 Press = 28.9985 -Volume = 10687.2292 -SHAKE stats (type/ave/delta) on step 1305000 - 2 0.957025 8.73389e-06 - 2 104.52 0.000523504 ----------------- Step 1305000 ----- CPU = 12416.6739 (sec) ---------------- -TotEng = -3258.3101 KinEng = 672.4407 Temp = 311.5883 -PotEng = -3930.7508 E_bond = 3.4825 E_angle = 1.3569 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.7914 -E_coul = 27047.0490 E_long = -31748.4306 Press = 1094.9925 -Volume = 10826.1367 -SHAKE stats (type/ave/delta) on step 1310000 - 2 0.957019 5.45085e-06 - 2 104.52 0.000385284 ----------------- Step 1310000 ----- CPU = 12463.0891 (sec) ---------------- -TotEng = -3303.7165 KinEng = 644.3432 Temp = 298.5688 -PotEng = -3948.0597 E_bond = 0.3734 E_angle = 4.2071 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1059 -E_coul = 27052.8952 E_long = -31748.6414 Press = -117.1491 -Volume = 11182.4002 -SHAKE stats (type/ave/delta) on step 1315000 - 2 0.956987 6.34973e-06 - 2 104.52 0.000666287 ----------------- Step 1315000 ----- CPU = 12510.2977 (sec) ---------------- -TotEng = -3281.4033 KinEng = 691.0059 Temp = 320.1908 -PotEng = -3972.4091 E_bond = 0.2597 E_angle = 2.4057 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.7140 -E_coul = 27083.5512 E_long = -31752.3397 Press = -553.4778 -Volume = 10683.2183 -SHAKE stats (type/ave/delta) on step 1320000 - 2 0.956996 8.44592e-06 - 2 104.52 0.000813971 ----------------- Step 1320000 ----- CPU = 12558.8225 (sec) ---------------- -TotEng = -3326.0491 KinEng = 625.0307 Temp = 289.6199 -PotEng = -3951.0797 E_bond = 0.4896 E_angle = 1.0179 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3623 -E_coul = 27069.9298 E_long = -31748.8793 Press = -253.3660 -Volume = 10832.6919 -SHAKE stats (type/ave/delta) on step 1325000 - 2 0.957023 8.05827e-06 - 2 104.52 0.000442147 ----------------- Step 1325000 ----- CPU = 12606.5548 (sec) ---------------- -TotEng = -3320.2129 KinEng = 629.4258 Temp = 291.6565 -PotEng = -3949.6387 E_bond = 0.7271 E_angle = 1.2776 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.1749 -E_coul = 27102.6260 E_long = -31749.4443 Press = -787.7392 -Volume = 10899.8909 -SHAKE stats (type/ave/delta) on step 1330000 - 2 0.956998 1.3782e-05 - 2 104.52 0.00152939 ----------------- Step 1330000 ----- CPU = 12655.0953 (sec) ---------------- -TotEng = -3197.2413 KinEng = 668.1329 Temp = 309.5922 -PotEng = -3865.3742 E_bond = 1.0343 E_angle = 2.0556 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1184 -E_coul = 27145.7380 E_long = -31750.3206 Press = 835.7960 -Volume = 10836.2199 -SHAKE stats (type/ave/delta) on step 1335000 - 2 0.957009 5.90827e-06 - 2 104.52 0.00066131 ----------------- Step 1335000 ----- CPU = 12703.9508 (sec) ---------------- -TotEng = -3287.3761 KinEng = 661.6714 Temp = 306.5981 -PotEng = -3949.0475 E_bond = 0.6744 E_angle = 2.1128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8723 -E_coul = 27044.5897 E_long = -31749.2967 Press = 140.2236 -Volume = 10955.3027 -SHAKE stats (type/ave/delta) on step 1340000 - 2 0.956998 4.46734e-06 - 2 104.52 0.000399413 ----------------- Step 1340000 ----- CPU = 12751.7119 (sec) ---------------- -TotEng = -3282.4332 KinEng = 645.4671 Temp = 299.0896 -PotEng = -3927.9003 E_bond = 0.4355 E_angle = 1.7185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6453 -E_coul = 27043.7565 E_long = -31746.4561 Press = 930.0643 -Volume = 10955.1647 -SHAKE stats (type/ave/delta) on step 1345000 - 2 0.957032 5.74289e-06 - 2 104.52 0.000572858 ----------------- Step 1345000 ----- CPU = 12800.5867 (sec) ---------------- -TotEng = -3268.3022 KinEng = 664.4257 Temp = 307.8744 -PotEng = -3932.7279 E_bond = 0.7676 E_angle = 0.7714 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5113 -E_coul = 27053.8026 E_long = -31748.5807 Press = 713.3397 -Volume = 10870.4217 -SHAKE stats (type/ave/delta) on step 1350000 - 2 0.957015 1.057e-05 - 2 104.52 0.00131278 ----------------- Step 1350000 ----- CPU = 12849.1084 (sec) ---------------- -TotEng = -3297.7468 KinEng = 659.1621 Temp = 305.4354 -PotEng = -3956.9089 E_bond = 1.3216 E_angle = 1.0441 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0076 -E_coul = 27036.9486 E_long = -31749.2309 Press = 68.3715 -Volume = 10987.2411 -SHAKE stats (type/ave/delta) on step 1355000 - 2 0.957021 6.52641e-06 - 2 104.52 0.000556518 ----------------- Step 1355000 ----- CPU = 12897.8150 (sec) ---------------- -TotEng = -3254.2578 KinEng = 670.3333 Temp = 310.6118 -PotEng = -3924.5911 E_bond = 1.3447 E_angle = 2.7018 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.2674 -E_coul = 27009.5046 E_long = -31746.4097 Press = 1026.5810 -Volume = 11306.7495 -SHAKE stats (type/ave/delta) on step 1360000 - 2 0.956983 7.37077e-06 - 2 104.52 0.000632053 ----------------- Step 1360000 ----- CPU = 12947.5874 (sec) ---------------- -TotEng = -3290.7086 KinEng = 627.2842 Temp = 290.6642 -PotEng = -3917.9928 E_bond = 0.5730 E_angle = 1.7904 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6058 -E_coul = 27081.9153 E_long = -31746.8773 Press = 372.4716 -Volume = 10943.1142 -SHAKE stats (type/ave/delta) on step 1365000 - 2 0.956951 8.49816e-06 - 2 104.52 0.000560437 ----------------- Step 1365000 ----- CPU = 12996.0102 (sec) ---------------- -TotEng = -3365.2507 KinEng = 646.1777 Temp = 299.4188 -PotEng = -4011.4284 E_bond = 1.1696 E_angle = 2.0133 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.6075 -E_coul = 26939.4381 E_long = -31749.6568 Press = 718.7840 -Volume = 10670.0230 -SHAKE stats (type/ave/delta) on step 1370000 - 2 0.956994 8.62122e-06 - 2 104.52 0.000632004 ----------------- Step 1370000 ----- CPU = 13043.7974 (sec) ---------------- -TotEng = -3300.3484 KinEng = 630.0056 Temp = 291.9252 -PotEng = -3930.3541 E_bond = 0.5396 E_angle = 1.0367 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9088 -E_coul = 27088.1187 E_long = -31751.9578 Press = 151.5372 -Volume = 10906.7120 -SHAKE stats (type/ave/delta) on step 1375000 - 2 0.956982 1.15041e-05 - 2 104.52 0.000943201 ----------------- Step 1375000 ----- CPU = 13091.8964 (sec) ---------------- -TotEng = -3332.7540 KinEng = 642.8612 Temp = 297.8821 -PotEng = -3975.6153 E_bond = 1.0024 E_angle = 2.3956 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9437 -E_coul = 26989.2911 E_long = -31752.2481 Press = 556.4950 -Volume = 10883.4704 -SHAKE stats (type/ave/delta) on step 1380000 - 2 0.956988 5.99396e-06 - 2 104.52 0.000439259 ----------------- Step 1380000 ----- CPU = 13137.3150 (sec) ---------------- -TotEng = -3308.6774 KinEng = 625.5606 Temp = 289.8655 -PotEng = -3934.2379 E_bond = 0.5501 E_angle = 1.7792 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.9271 -E_coul = 27044.5683 E_long = -31749.0627 Press = 934.2878 -Volume = 10947.4042 -SHAKE stats (type/ave/delta) on step 1385000 - 2 0.957007 1.03743e-05 - 2 104.52 0.000636051 ----------------- Step 1385000 ----- CPU = 13183.1583 (sec) ---------------- -TotEng = -3277.7295 KinEng = 648.3262 Temp = 300.4144 -PotEng = -3926.0558 E_bond = 0.8537 E_angle = 2.1183 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9716 -E_coul = 27121.1043 E_long = -31750.1037 Press = -965.8407 -Volume = 11049.4549 -SHAKE stats (type/ave/delta) on step 1390000 - 2 0.957 1.10418e-05 - 2 104.52 0.000730366 ----------------- Step 1390000 ----- CPU = 13229.0603 (sec) ---------------- -TotEng = -3322.3982 KinEng = 653.3937 Temp = 302.7625 -PotEng = -3975.7919 E_bond = 0.8424 E_angle = 1.7367 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.1495 -E_coul = 26968.4730 E_long = -31746.9935 Press = 1043.2794 -Volume = 10891.8476 -SHAKE stats (type/ave/delta) on step 1395000 - 2 0.956949 6.05019e-06 - 2 104.52 0.000505654 ----------------- Step 1395000 ----- CPU = 13274.6397 (sec) ---------------- -TotEng = -3314.0741 KinEng = 660.4304 Temp = 306.0231 -PotEng = -3974.5045 E_bond = 0.1936 E_angle = 0.5268 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.0354 -E_coul = 27003.3570 E_long = -31750.6173 Press = -209.5808 -Volume = 11421.9651 -SHAKE stats (type/ave/delta) on step 1400000 - 2 0.957023 4.84885e-06 - 2 104.52 0.00036711 ----------------- Step 1400000 ----- CPU = 13320.0490 (sec) ---------------- -TotEng = -3390.2918 KinEng = 628.5281 Temp = 291.2405 -PotEng = -4018.8198 E_bond = 0.4632 E_angle = 1.8529 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.5939 -E_coul = 26932.4826 E_long = -31747.2124 Press = 276.7268 -Volume = 11034.1759 -SHAKE stats (type/ave/delta) on step 1405000 - 2 0.956996 1.04516e-05 - 2 104.52 0.000968104 ----------------- Step 1405000 ----- CPU = 13369.3357 (sec) ---------------- -TotEng = -3349.0659 KinEng = 642.9319 Temp = 297.9148 -PotEng = -3991.9978 E_bond = 0.7536 E_angle = 1.1108 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4532 -E_coul = 26986.8574 E_long = -31749.1728 Press = -66.9259 -Volume = 11109.7193 -SHAKE stats (type/ave/delta) on step 1410000 - 2 0.957004 8.00891e-06 - 2 104.52 0.000517934 ----------------- Step 1410000 ----- CPU = 13417.6534 (sec) ---------------- -TotEng = -3311.4182 KinEng = 627.7645 Temp = 290.8867 -PotEng = -3939.1827 E_bond = 0.2864 E_angle = 1.6418 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3566 -E_coul = 27058.1325 E_long = -31748.6001 Press = 179.0110 -Volume = 11025.0193 -SHAKE stats (type/ave/delta) on step 1415000 - 2 0.957006 6.74794e-06 - 2 104.52 0.000586623 ----------------- Step 1415000 ----- CPU = 13465.6681 (sec) ---------------- -TotEng = -3333.3735 KinEng = 649.9429 Temp = 301.1635 -PotEng = -3983.3163 E_bond = 1.2467 E_angle = 1.9237 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1999 -E_coul = 26983.4867 E_long = -31750.1734 Press = 345.5324 -Volume = 11048.8615 -SHAKE stats (type/ave/delta) on step 1420000 - 2 0.957016 6.61152e-06 - 2 104.52 0.000459097 ----------------- Step 1420000 ----- CPU = 13512.9261 (sec) ---------------- -TotEng = -3389.0327 KinEng = 625.1483 Temp = 289.6745 -PotEng = -4014.1811 E_bond = 0.8763 E_angle = 2.0875 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.2492 -E_coul = 26942.9643 E_long = -31752.3583 Press = 644.0925 -Volume = 10858.0656 -SHAKE stats (type/ave/delta) on step 1425000 - 2 0.957018 5.85763e-06 - 2 104.52 0.000482381 ----------------- Step 1425000 ----- CPU = 13560.0186 (sec) ---------------- -TotEng = -3319.6496 KinEng = 654.8979 Temp = 303.4595 -PotEng = -3974.5475 E_bond = 1.7670 E_angle = 1.1612 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8360 -E_coul = 27018.8307 E_long = -31750.1424 Press = 151.9918 -Volume = 10875.3865 -SHAKE stats (type/ave/delta) on step 1430000 - 2 0.956996 4.79109e-06 - 2 104.52 0.000416504 ----------------- Step 1430000 ----- CPU = 13608.3272 (sec) ---------------- -TotEng = -3274.9691 KinEng = 641.7595 Temp = 297.3715 -PotEng = -3916.7286 E_bond = 1.1818 E_angle = 0.6837 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.4084 -E_coul = 27125.1043 E_long = -31749.1067 Press = -341.0192 -Volume = 11148.9424 -SHAKE stats (type/ave/delta) on step 1435000 - 2 0.957078 1.03992e-05 - 2 104.52 0.000703425 ----------------- Step 1435000 ----- CPU = 13657.4134 (sec) ---------------- -TotEng = -3324.0856 KinEng = 650.5758 Temp = 301.4568 -PotEng = -3974.6614 E_bond = 2.8975 E_angle = 0.4805 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3152 -E_coul = 27026.1428 E_long = -31749.4973 Press = -404.0621 -Volume = 10974.8958 -SHAKE stats (type/ave/delta) on step 1440000 - 2 0.956948 1.4722e-05 - 2 104.52 0.00106221 ----------------- Step 1440000 ----- CPU = 13705.9287 (sec) ---------------- -TotEng = -3301.8994 KinEng = 665.3925 Temp = 308.3224 -PotEng = -3967.2919 E_bond = 0.4499 E_angle = 3.3424 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.6778 -E_coul = 27060.8792 E_long = -31745.6413 Press = -558.2325 -Volume = 10935.5892 -SHAKE stats (type/ave/delta) on step 1445000 - 2 0.956988 1.78538e-05 - 2 104.52 0.00157224 ----------------- Step 1445000 ----- CPU = 13753.8651 (sec) ---------------- -TotEng = -3296.3987 KinEng = 635.0720 Temp = 294.2728 -PotEng = -3931.4707 E_bond = 1.0605 E_angle = 0.4330 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.3389 -E_coul = 27143.5567 E_long = -31748.8597 Press = -941.1276 -Volume = 10895.7755 -SHAKE stats (type/ave/delta) on step 1450000 - 2 0.95696 6.22717e-06 - 2 104.52 0.000446027 ----------------- Step 1450000 ----- CPU = 13802.7750 (sec) ---------------- -TotEng = -3221.8185 KinEng = 673.6634 Temp = 312.1548 -PotEng = -3895.4819 E_bond = 0.7380 E_angle = 1.6850 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6651 -E_coul = 27118.0854 E_long = -31749.6555 Press = 497.9760 -Volume = 10833.5566 -SHAKE stats (type/ave/delta) on step 1455000 - 2 0.957035 1.11316e-05 - 2 104.52 0.000886566 ----------------- Step 1455000 ----- CPU = 13851.5325 (sec) ---------------- -TotEng = -3282.9922 KinEng = 639.4720 Temp = 296.3116 -PotEng = -3922.4642 E_bond = 2.3023 E_angle = 1.7579 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0996 -E_coul = 27087.3874 E_long = -31750.0114 Press = 653.1357 -Volume = 10801.2482 -SHAKE stats (type/ave/delta) on step 1460000 - 2 0.95699 1.17627e-05 - 2 104.52 0.000980312 ----------------- Step 1460000 ----- CPU = 13899.2567 (sec) ---------------- -TotEng = -3323.5782 KinEng = 646.9302 Temp = 299.7675 -PotEng = -3970.5084 E_bond = 0.6243 E_angle = 0.6499 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2166 -E_coul = 27002.6164 E_long = -31749.6156 Press = 114.0280 -Volume = 11205.6014 -SHAKE stats (type/ave/delta) on step 1465000 - 2 0.957028 8.3649e-06 - 2 104.52 0.000701262 ----------------- Step 1465000 ----- CPU = 13945.5898 (sec) ---------------- -TotEng = -3316.8420 KinEng = 649.7781 Temp = 301.0871 -PotEng = -3966.6201 E_bond = 1.6100 E_angle = 1.8261 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8648 -E_coul = 27044.7051 E_long = -31749.6262 Press = -412.9303 -Volume = 11170.9003 -SHAKE stats (type/ave/delta) on step 1470000 - 2 0.956998 1.34503e-05 - 2 104.52 0.000957569 ----------------- Step 1470000 ----- CPU = 13992.5648 (sec) ---------------- -TotEng = -3310.7369 KinEng = 638.4161 Temp = 295.8223 -PotEng = -3949.1530 E_bond = 1.3768 E_angle = 3.9130 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.0803 -E_coul = 27008.9475 E_long = -31748.4706 Press = 522.8519 -Volume = 11025.3434 -SHAKE stats (type/ave/delta) on step 1475000 - 2 0.956986 1.13266e-05 - 2 104.52 0.000610866 ----------------- Step 1475000 ----- CPU = 14039.5882 (sec) ---------------- -TotEng = -3305.8969 KinEng = 614.4190 Temp = 284.7028 -PotEng = -3920.3159 E_bond = 1.5457 E_angle = 3.1624 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.9622 -E_coul = 27043.4380 E_long = -31748.4241 Press = 1256.3627 -Volume = 11000.5972 -SHAKE stats (type/ave/delta) on step 1480000 - 2 0.956997 1.27345e-05 - 2 104.52 0.00109063 ----------------- Step 1480000 ----- CPU = 14086.5212 (sec) ---------------- -TotEng = -3289.4810 KinEng = 636.3054 Temp = 294.8443 -PotEng = -3925.7864 E_bond = 0.7702 E_angle = 0.7853 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1608 -E_coul = 27111.9343 E_long = -31749.4369 Press = -759.4649 -Volume = 11124.5535 -SHAKE stats (type/ave/delta) on step 1485000 - 2 0.957056 6.34496e-06 - 2 104.52 0.00046804 ----------------- Step 1485000 ----- CPU = 14134.5574 (sec) ---------------- -TotEng = -3215.6074 KinEng = 666.2345 Temp = 308.7125 -PotEng = -3881.8420 E_bond = 0.8013 E_angle = 2.5057 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8380 -E_coul = 27103.5647 E_long = -31748.5516 Press = 920.2586 -Volume = 10933.5340 -SHAKE stats (type/ave/delta) on step 1490000 - 2 0.957011 4.69894e-06 - 2 104.52 0.000371088 ----------------- Step 1490000 ----- CPU = 14181.9232 (sec) ---------------- -TotEng = -3308.4044 KinEng = 649.0081 Temp = 300.7303 -PotEng = -3957.4125 E_bond = 0.8270 E_angle = 2.3640 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 847.5133 -E_coul = 26941.9878 E_long = -31750.1047 Press = 1940.4370 -Volume = 10943.1547 -SHAKE stats (type/ave/delta) on step 1495000 - 2 0.957022 5.98789e-06 - 2 104.52 0.000538926 ----------------- Step 1495000 ----- CPU = 14231.1188 (sec) ---------------- -TotEng = -3342.5582 KinEng = 634.4231 Temp = 293.9721 -PotEng = -3976.9813 E_bond = 0.1584 E_angle = 0.9444 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.1263 -E_coul = 26983.4022 E_long = -31750.6127 Press = 603.5874 -Volume = 10976.7836 -SHAKE stats (type/ave/delta) on step 1500000 - 2 0.956932 1.32181e-05 - 2 104.52 0.000585787 ----------------- Step 1500000 ----- CPU = 14278.8429 (sec) ---------------- -TotEng = -3281.2077 KinEng = 638.9282 Temp = 296.0596 -PotEng = -3920.1358 E_bond = 0.9736 E_angle = 1.3882 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6850 -E_coul = 27107.1870 E_long = -31748.3696 Press = -796.2007 -Volume = 11412.5386 -SHAKE stats (type/ave/delta) on step 1505000 - 2 0.957034 5.01741e-06 - 2 104.52 0.000368283 ----------------- Step 1505000 ----- CPU = 14324.2594 (sec) ---------------- -TotEng = -3273.9612 KinEng = 635.0353 Temp = 294.2558 -PotEng = -3908.9965 E_bond = 0.4565 E_angle = 2.0205 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1077 -E_coul = 27116.4842 E_long = -31752.0655 Press = 237.9383 -Volume = 10924.2586 -SHAKE stats (type/ave/delta) on step 1510000 - 2 0.95699 1.21524e-05 - 2 104.52 0.000894232 ----------------- Step 1510000 ----- CPU = 14369.3617 (sec) ---------------- -TotEng = -3220.9462 KinEng = 696.5632 Temp = 322.7659 -PotEng = -3917.5095 E_bond = 0.8384 E_angle = 1.4528 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.3236 -E_coul = 27045.2897 E_long = -31746.4140 Press = 942.2770 -Volume = 10930.0818 -SHAKE stats (type/ave/delta) on step 1515000 - 2 0.956963 8.05762e-06 - 2 104.52 0.000619499 ----------------- Step 1515000 ----- CPU = 14414.9548 (sec) ---------------- -TotEng = -3345.6813 KinEng = 653.6476 Temp = 302.8802 -PotEng = -3999.3289 E_bond = 0.7217 E_angle = 1.1093 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6503 -E_coul = 27024.6745 E_long = -31750.4847 Press = -775.8591 -Volume = 11031.8452 -SHAKE stats (type/ave/delta) on step 1520000 - 2 0.957006 1.5207e-05 - 2 104.52 0.0010625 ----------------- Step 1520000 ----- CPU = 14460.8458 (sec) ---------------- -TotEng = -3320.0588 KinEng = 644.7650 Temp = 298.7642 -PotEng = -3964.8238 E_bond = 1.4647 E_angle = 0.9826 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.4258 -E_coul = 26988.9132 E_long = -31749.6100 Press = 1115.5418 -Volume = 10839.5858 -SHAKE stats (type/ave/delta) on step 1525000 - 2 0.957047 5.17659e-06 - 2 104.52 0.00040458 ----------------- Step 1525000 ----- CPU = 14506.1434 (sec) ---------------- -TotEng = -3265.4664 KinEng = 649.1061 Temp = 300.7758 -PotEng = -3914.5725 E_bond = 0.5651 E_angle = 1.9581 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5958 -E_coul = 27089.7615 E_long = -31749.4530 Press = 440.0512 -Volume = 11105.5653 -SHAKE stats (type/ave/delta) on step 1530000 - 2 0.956966 5.60131e-06 - 2 104.52 0.00045294 ----------------- Step 1530000 ----- CPU = 14554.3104 (sec) ---------------- -TotEng = -3302.6295 KinEng = 649.1883 Temp = 300.8138 -PotEng = -3951.8177 E_bond = 0.3346 E_angle = 0.3981 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3635 -E_coul = 27072.4096 E_long = -31751.3236 Press = -245.4650 -Volume = 10784.0688 -SHAKE stats (type/ave/delta) on step 1535000 - 2 0.956992 4.76594e-06 - 2 104.52 0.000440309 ----------------- Step 1535000 ----- CPU = 14603.0057 (sec) ---------------- -TotEng = -3307.5912 KinEng = 677.8136 Temp = 314.0779 -PotEng = -3985.4048 E_bond = 0.0996 E_angle = 2.8674 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3455 -E_coul = 26995.2124 E_long = -31751.9297 Press = 189.5325 -Volume = 11047.1822 -SHAKE stats (type/ave/delta) on step 1540000 - 2 0.957053 1.25911e-05 - 2 104.52 0.000912047 ----------------- Step 1540000 ----- CPU = 14651.1756 (sec) ---------------- -TotEng = -3244.2269 KinEng = 656.5424 Temp = 304.2215 -PotEng = -3900.7693 E_bond = 0.9430 E_angle = 1.4874 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2743 -E_coul = 27123.8356 E_long = -31751.3097 Press = -1.8722 -Volume = 11047.4741 -SHAKE stats (type/ave/delta) on step 1545000 - 2 0.957007 4.87302e-06 - 2 104.52 0.000429673 ----------------- Step 1545000 ----- CPU = 14699.7350 (sec) ---------------- -TotEng = -3341.2972 KinEng = 625.0875 Temp = 289.6463 -PotEng = -3966.3847 E_bond = 0.7331 E_angle = 3.5133 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.3934 -E_coul = 27103.0420 E_long = -31753.0665 Press = -1593.0799 -Volume = 11173.0456 -SHAKE stats (type/ave/delta) on step 1550000 - 2 0.956953 1.21348e-05 - 2 104.52 0.000967676 ----------------- Step 1550000 ----- CPU = 14748.4859 (sec) ---------------- -TotEng = -3286.2652 KinEng = 672.5613 Temp = 311.6442 -PotEng = -3958.8265 E_bond = 0.7305 E_angle = 1.3643 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0288 -E_coul = 27036.0821 E_long = -31750.0322 Press = -60.5130 -Volume = 11188.7769 -SHAKE stats (type/ave/delta) on step 1555000 - 2 0.956901 1.09831e-05 - 2 104.52 0.000941825 ----------------- Step 1555000 ----- CPU = 14796.2453 (sec) ---------------- -TotEng = -3301.2448 KinEng = 624.1966 Temp = 289.2335 -PotEng = -3925.4414 E_bond = 1.0461 E_angle = 1.9906 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.5037 -E_coul = 27120.9363 E_long = -31747.9181 Press = -665.7004 -Volume = 11053.6020 -SHAKE stats (type/ave/delta) on step 1560000 - 2 0.957054 6.48204e-06 - 2 104.52 0.000481082 ----------------- Step 1560000 ----- CPU = 14844.5338 (sec) ---------------- -TotEng = -3290.3908 KinEng = 626.0317 Temp = 290.0838 -PotEng = -3916.4225 E_bond = 0.6977 E_angle = 2.7376 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3984 -E_coul = 27102.9500 E_long = -31749.2062 Press = 26.2616 -Volume = 10871.2490 -SHAKE stats (type/ave/delta) on step 1565000 - 2 0.956981 8.80452e-06 - 2 104.52 0.000608055 ----------------- Step 1565000 ----- CPU = 14893.0776 (sec) ---------------- -TotEng = -3322.2644 KinEng = 622.3923 Temp = 288.3974 -PotEng = -3944.6567 E_bond = 0.3566 E_angle = 2.6211 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.1811 -E_coul = 27104.2682 E_long = -31752.0838 Press = -704.8050 -Volume = 10838.4612 -SHAKE stats (type/ave/delta) on step 1570000 - 2 0.957008 1.6853e-05 - 2 104.52 0.00139448 ----------------- Step 1570000 ----- CPU = 14941.9515 (sec) ---------------- -TotEng = -3314.8158 KinEng = 635.5880 Temp = 294.5119 -PotEng = -3950.4038 E_bond = 0.5327 E_angle = 1.7797 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2619 -E_coul = 27055.9493 E_long = -31746.9274 Press = -371.4997 -Volume = 11075.5244 -SHAKE stats (type/ave/delta) on step 1575000 - 2 0.957013 4.76671e-06 - 2 104.52 0.000545371 ----------------- Step 1575000 ----- CPU = 14990.6845 (sec) ---------------- -TotEng = -3326.0094 KinEng = 650.6985 Temp = 301.5136 -PotEng = -3976.7080 E_bond = 1.0118 E_angle = 2.0349 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.4114 -E_coul = 26972.0165 E_long = -31748.1827 Press = 648.2982 -Volume = 11247.7230 -SHAKE stats (type/ave/delta) on step 1580000 - 2 0.956988 4.98996e-06 - 2 104.52 0.000405006 ----------------- Step 1580000 ----- CPU = 15038.2845 (sec) ---------------- -TotEng = -3348.4950 KinEng = 626.6995 Temp = 290.3932 -PotEng = -3975.1945 E_bond = 0.1403 E_angle = 1.9844 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.6822 -E_coul = 27001.6741 E_long = -31749.6756 Press = 378.3094 -Volume = 10862.5977 -SHAKE stats (type/ave/delta) on step 1585000 - 2 0.956997 4.71408e-06 - 2 104.52 0.000402154 ----------------- Step 1585000 ----- CPU = 15086.9820 (sec) ---------------- -TotEng = -3355.3824 KinEng = 654.1518 Temp = 303.1138 -PotEng = -4009.5341 E_bond = 0.1808 E_angle = 1.0623 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1102 -E_coul = 26991.6815 E_long = -31750.5690 Press = -210.9123 -Volume = 10832.1535 -SHAKE stats (type/ave/delta) on step 1590000 - 2 0.957029 1.87565e-05 - 2 104.52 0.00103816 ----------------- Step 1590000 ----- CPU = 15134.5388 (sec) ---------------- -TotEng = -3259.7469 KinEng = 653.3517 Temp = 302.7430 -PotEng = -3913.0986 E_bond = 1.3372 E_angle = 1.5430 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6083 -E_coul = 27104.4758 E_long = -31746.0630 Press = -303.1663 -Volume = 11102.0178 -SHAKE stats (type/ave/delta) on step 1595000 - 2 0.956985 5.79824e-06 - 2 104.52 0.000494575 ----------------- Step 1595000 ----- CPU = 15182.0579 (sec) ---------------- -TotEng = -3287.5902 KinEng = 621.1345 Temp = 287.8146 -PotEng = -3908.7247 E_bond = 0.6986 E_angle = 1.0522 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5081 -E_coul = 27065.9780 E_long = -31748.9616 Press = 1070.3620 -Volume = 10784.9774 -SHAKE stats (type/ave/delta) on step 1600000 - 2 0.956956 5.66127e-06 - 2 104.52 0.000412935 ----------------- Step 1600000 ----- CPU = 15229.9284 (sec) ---------------- -TotEng = -3286.3915 KinEng = 683.2967 Temp = 316.6186 -PotEng = -3969.6883 E_bond = 0.1124 E_angle = 1.5256 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4687 -E_coul = 27027.4676 E_long = -31751.2625 Press = -180.9994 -Volume = 11146.8814 -SHAKE stats (type/ave/delta) on step 1605000 - 2 0.957041 6.75066e-06 - 2 104.52 0.000767291 ----------------- Step 1605000 ----- CPU = 15279.0193 (sec) ---------------- -TotEng = -3282.2936 KinEng = 641.2385 Temp = 297.1301 -PotEng = -3923.5321 E_bond = 0.2102 E_angle = 3.5899 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.3265 -E_coul = 27108.9330 E_long = -31749.5917 Press = -405.4326 -Volume = 11085.4857 -SHAKE stats (type/ave/delta) on step 1610000 - 2 0.956983 5.06774e-06 - 2 104.52 0.000367679 ----------------- Step 1610000 ----- CPU = 15326.4210 (sec) ---------------- -TotEng = -3333.6053 KinEng = 608.6440 Temp = 282.0269 -PotEng = -3942.2493 E_bond = 1.7006 E_angle = 1.6884 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.1343 -E_coul = 27105.2693 E_long = -31747.0420 Press = -641.0945 -Volume = 10921.7760 -SHAKE stats (type/ave/delta) on step 1615000 - 2 0.956997 6.69453e-06 - 2 104.52 0.000427373 ----------------- Step 1615000 ----- CPU = 15374.1503 (sec) ---------------- -TotEng = -3298.5565 KinEng = 663.4281 Temp = 307.4121 -PotEng = -3961.9846 E_bond = 0.1135 E_angle = 0.9854 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5282 -E_coul = 27007.2990 E_long = -31744.9107 Press = 714.8201 -Volume = 10771.0058 -SHAKE stats (type/ave/delta) on step 1620000 - 2 0.956949 4.29381e-06 - 2 104.52 0.000451294 ----------------- Step 1620000 ----- CPU = 15422.8911 (sec) ---------------- -TotEng = -3299.9430 KinEng = 655.3324 Temp = 303.6608 -PotEng = -3955.2755 E_bond = 0.8369 E_angle = 1.2018 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7412 -E_coul = 27077.5417 E_long = -31750.5970 Press = -282.5137 -Volume = 10887.6404 -SHAKE stats (type/ave/delta) on step 1625000 - 2 0.957051 4.91791e-06 - 2 104.52 0.000420763 ----------------- Step 1625000 ----- CPU = 15471.5614 (sec) ---------------- -TotEng = -3348.5939 KinEng = 613.6362 Temp = 284.3401 -PotEng = -3962.2301 E_bond = 0.7480 E_angle = 1.3325 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9814 -E_coul = 27046.5730 E_long = -31749.8650 Press = 113.2423 -Volume = 10832.3921 -SHAKE stats (type/ave/delta) on step 1630000 - 2 0.957006 1.45951e-05 - 2 104.52 0.000950445 ----------------- Step 1630000 ----- CPU = 15517.6070 (sec) ---------------- -TotEng = -3320.7449 KinEng = 652.6607 Temp = 302.4228 -PotEng = -3973.4056 E_bond = 0.2262 E_angle = 0.6927 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6429 -E_coul = 27006.5167 E_long = -31748.4840 Press = 323.4383 -Volume = 10916.0144 -SHAKE stats (type/ave/delta) on step 1635000 - 2 0.957027 5.18881e-06 - 2 104.52 0.000421683 ----------------- Step 1635000 ----- CPU = 15562.9252 (sec) ---------------- -TotEng = -3334.8164 KinEng = 649.0337 Temp = 300.7422 -PotEng = -3983.8502 E_bond = 0.1084 E_angle = 1.5167 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.9181 -E_coul = 26959.0861 E_long = -31748.4795 Press = 559.3359 -Volume = 11177.1855 -SHAKE stats (type/ave/delta) on step 1640000 - 2 0.956958 9.57335e-06 - 2 104.52 0.000710115 ----------------- Step 1640000 ----- CPU = 15608.6308 (sec) ---------------- -TotEng = -3303.4480 KinEng = 645.0186 Temp = 298.8817 -PotEng = -3948.4666 E_bond = 0.2205 E_angle = 1.1604 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.1657 -E_coul = 27107.5296 E_long = -31750.5428 Press = -1050.1438 -Volume = 11128.1277 -SHAKE stats (type/ave/delta) on step 1645000 - 2 0.957004 1.17143e-05 - 2 104.52 0.000893225 ----------------- Step 1645000 ----- CPU = 15653.9029 (sec) ---------------- -TotEng = -3273.2724 KinEng = 660.6941 Temp = 306.1453 -PotEng = -3933.9665 E_bond = 0.4355 E_angle = 1.8370 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.8309 -E_coul = 27108.4716 E_long = -31749.5415 Press = -446.2893 -Volume = 10822.1938 -SHAKE stats (type/ave/delta) on step 1650000 - 2 0.956986 4.53292e-06 - 2 104.52 0.000377777 ----------------- Step 1650000 ----- CPU = 15699.5388 (sec) ---------------- -TotEng = -3318.7098 KinEng = 661.4575 Temp = 306.4990 -PotEng = -3980.1674 E_bond = 0.7763 E_angle = 3.4096 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0295 -E_coul = 26996.4044 E_long = -31749.7872 Press = 515.6977 -Volume = 10742.1667 -SHAKE stats (type/ave/delta) on step 1655000 - 2 0.957011 1.57079e-05 - 2 104.52 0.00138199 ----------------- Step 1655000 ----- CPU = 15747.5607 (sec) ---------------- -TotEng = -3313.9498 KinEng = 631.2549 Temp = 292.5041 -PotEng = -3945.2047 E_bond = 3.0835 E_angle = 0.9748 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1659 -E_coul = 27099.4327 E_long = -31750.8615 Press = -84.5050 -Volume = 10631.8776 -SHAKE stats (type/ave/delta) on step 1660000 - 2 0.957015 4.41175e-06 - 2 104.52 0.000416006 ----------------- Step 1660000 ----- CPU = 15795.7966 (sec) ---------------- -TotEng = -3229.8119 KinEng = 649.6313 Temp = 301.0191 -PotEng = -3879.4431 E_bond = 0.3787 E_angle = 2.0503 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.9622 -E_coul = 27128.0015 E_long = -31750.8359 Press = 375.8141 -Volume = 10941.0698 -SHAKE stats (type/ave/delta) on step 1665000 - 2 0.956935 1.01191e-05 - 2 104.52 0.00091847 ----------------- Step 1665000 ----- CPU = 15844.3374 (sec) ---------------- -TotEng = -3222.4913 KinEng = 677.6263 Temp = 313.9911 -PotEng = -3900.1176 E_bond = 0.3079 E_angle = 3.7654 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.2463 -E_coul = 27069.2541 E_long = -31750.6913 Press = 1636.7084 -Volume = 10695.4241 -SHAKE stats (type/ave/delta) on step 1670000 - 2 0.957 4.59772e-06 - 2 104.52 0.000433984 ----------------- Step 1670000 ----- CPU = 15893.5524 (sec) ---------------- -TotEng = -3291.5125 KinEng = 626.0079 Temp = 290.0728 -PotEng = -3917.5205 E_bond = 2.3340 E_angle = 0.7675 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.3930 -E_coul = 27135.3893 E_long = -31751.4043 Press = -1125.2186 -Volume = 11037.6258 -SHAKE stats (type/ave/delta) on step 1675000 - 2 0.956975 8.5765e-06 - 2 104.52 0.000670083 ----------------- Step 1675000 ----- CPU = 15941.5510 (sec) ---------------- -TotEng = -3232.9331 KinEng = 651.8704 Temp = 302.0566 -PotEng = -3884.8034 E_bond = 1.1559 E_angle = 1.8294 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9087 -E_coul = 27111.1491 E_long = -31749.8466 Press = 175.6727 -Volume = 11274.5495 -SHAKE stats (type/ave/delta) on step 1680000 - 2 0.956995 5.42331e-06 - 2 104.52 0.000433646 ----------------- Step 1680000 ----- CPU = 15990.4059 (sec) ---------------- -TotEng = -3306.2427 KinEng = 658.2497 Temp = 305.0126 -PotEng = -3964.4924 E_bond = 0.3649 E_angle = 1.8000 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.2458 -E_coul = 26980.3690 E_long = -31746.2722 Press = 1058.3955 -Volume = 10883.8084 -SHAKE stats (type/ave/delta) on step 1685000 - 2 0.957037 5.90119e-06 - 2 104.52 0.00048461 ----------------- Step 1685000 ----- CPU = 16037.8069 (sec) ---------------- -TotEng = -3217.3777 KinEng = 674.9972 Temp = 312.7729 -PotEng = -3892.3749 E_bond = 0.3700 E_angle = 2.5918 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1896 -E_coul = 27109.2081 E_long = -31747.7343 Press = 485.7405 -Volume = 10945.0341 -SHAKE stats (type/ave/delta) on step 1690000 - 2 0.957014 1.50563e-05 - 2 104.52 0.00115695 ----------------- Step 1690000 ----- CPU = 16085.3847 (sec) ---------------- -TotEng = -3272.0911 KinEng = 645.5032 Temp = 299.1063 -PotEng = -3917.5943 E_bond = 0.5102 E_angle = 3.3885 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9184 -E_coul = 27104.9992 E_long = -31748.4106 Press = -215.5515 -Volume = 11030.8620 -SHAKE stats (type/ave/delta) on step 1695000 - 2 0.957028 4.58792e-06 - 2 104.52 0.000432497 ----------------- Step 1695000 ----- CPU = 16132.9302 (sec) ---------------- -TotEng = -3304.9055 KinEng = 645.3353 Temp = 299.0285 -PotEng = -3950.2408 E_bond = 0.4360 E_angle = 2.9295 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9347 -E_coul = 27044.9889 E_long = -31749.5298 Press = -148.6736 -Volume = 11038.4247 -SHAKE stats (type/ave/delta) on step 1700000 - 2 0.956952 1.33496e-05 - 2 104.52 0.000768601 ----------------- Step 1700000 ----- CPU = 16182.1688 (sec) ---------------- -TotEng = -3276.4142 KinEng = 684.2282 Temp = 317.0503 -PotEng = -3960.6424 E_bond = 0.6679 E_angle = 1.5556 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.4116 -E_coul = 27078.6588 E_long = -31745.9362 Press = -347.1807 -Volume = 10644.4322 -SHAKE stats (type/ave/delta) on step 1705000 - 2 0.956973 1.06319e-05 - 2 104.52 0.00123067 ----------------- Step 1705000 ----- CPU = 16231.3975 (sec) ---------------- -TotEng = -3235.9235 KinEng = 663.4920 Temp = 307.4417 -PotEng = -3899.4156 E_bond = 0.7866 E_angle = 1.4414 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.0099 -E_coul = 27137.2020 E_long = -31749.8555 Press = 435.0371 -Volume = 10726.7160 -SHAKE stats (type/ave/delta) on step 1710000 - 2 0.957023 4.5959e-06 - 2 104.52 0.000419647 ----------------- Step 1710000 ----- CPU = 16279.7087 (sec) ---------------- -TotEng = -3358.3579 KinEng = 635.8891 Temp = 294.6514 -PotEng = -3994.2470 E_bond = 0.3721 E_angle = 1.8384 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.6229 -E_coul = 26964.8931 E_long = -31750.9735 Press = 445.4267 -Volume = 11052.8690 -SHAKE stats (type/ave/delta) on step 1715000 - 2 0.957047 5.65228e-06 - 2 104.52 0.000420994 ----------------- Step 1715000 ----- CPU = 16326.9182 (sec) ---------------- -TotEng = -3322.7368 KinEng = 631.8027 Temp = 292.7579 -PotEng = -3954.5395 E_bond = 0.8290 E_angle = 0.8492 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.1172 -E_coul = 26988.8756 E_long = -31747.2105 Press = 1013.9865 -Volume = 10849.5545 -SHAKE stats (type/ave/delta) on step 1720000 - 2 0.956938 7.07001e-06 - 2 104.52 0.000683194 ----------------- Step 1720000 ----- CPU = 16374.5191 (sec) ---------------- -TotEng = -3276.0021 KinEng = 673.8859 Temp = 312.2579 -PotEng = -3949.8880 E_bond = 0.5124 E_angle = 0.3255 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0175 -E_coul = 27055.0087 E_long = -31749.7521 Press = 339.1339 -Volume = 10893.7250 -SHAKE stats (type/ave/delta) on step 1725000 - 2 0.957001 1.73301e-05 - 2 104.52 0.00110142 ----------------- Step 1725000 ----- CPU = 16422.4996 (sec) ---------------- -TotEng = -3308.4848 KinEng = 647.0031 Temp = 299.8013 -PotEng = -3955.4879 E_bond = 1.5141 E_angle = 2.2757 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2377 -E_coul = 27024.9576 E_long = -31747.4729 Press = 273.1239 -Volume = 10856.6995 -SHAKE stats (type/ave/delta) on step 1730000 - 2 0.957073 8.79837e-06 - 2 104.52 0.000674208 ----------------- Step 1730000 ----- CPU = 16470.4915 (sec) ---------------- -TotEng = -3341.2089 KinEng = 616.8964 Temp = 285.8508 -PotEng = -3958.1053 E_bond = 0.6483 E_angle = 1.8654 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5451 -E_coul = 27025.5523 E_long = -31750.7164 Press = 178.3262 -Volume = 10955.5079 -SHAKE stats (type/ave/delta) on step 1735000 - 2 0.956985 7.3886e-06 - 2 104.52 0.000652096 ----------------- Step 1735000 ----- CPU = 16518.2882 (sec) ---------------- -TotEng = -3345.0191 KinEng = 635.3485 Temp = 294.4009 -PotEng = -3980.3675 E_bond = 0.3092 E_angle = 0.6222 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9404 -E_coul = 26963.2832 E_long = -31746.5225 Press = 825.8537 -Volume = 10984.4407 -SHAKE stats (type/ave/delta) on step 1740000 - 2 0.95696 7.48512e-06 - 2 104.52 0.000560656 ----------------- Step 1740000 ----- CPU = 16566.2228 (sec) ---------------- -TotEng = -3291.4200 KinEng = 636.1517 Temp = 294.7731 -PotEng = -3927.5717 E_bond = 1.1581 E_angle = 3.1973 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4371 -E_coul = 27060.5891 E_long = -31746.9534 Press = 332.4442 -Volume = 11140.6827 -SHAKE stats (type/ave/delta) on step 1745000 - 2 0.956975 5.15356e-06 - 2 104.52 0.000481195 ----------------- Step 1745000 ----- CPU = 16613.7759 (sec) ---------------- -TotEng = -3332.1975 KinEng = 648.0335 Temp = 300.2787 -PotEng = -3980.2309 E_bond = 0.7385 E_angle = 1.1901 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4670 -E_coul = 27009.6592 E_long = -31748.2858 Press = -126.9524 -Volume = 11128.9769 -SHAKE stats (type/ave/delta) on step 1750000 - 2 0.957016 1.10429e-05 - 2 104.52 0.00115922 ----------------- Step 1750000 ----- CPU = 16661.7240 (sec) ---------------- -TotEng = -3218.9734 KinEng = 650.8412 Temp = 301.5798 -PotEng = -3869.8146 E_bond = 2.1687 E_angle = 2.4098 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6841 -E_coul = 27151.4394 E_long = -31748.5165 Press = -122.6830 -Volume = 11045.7538 -SHAKE stats (type/ave/delta) on step 1755000 - 2 0.956974 1.0391e-05 - 2 104.52 0.00100046 ----------------- Step 1755000 ----- CPU = 16706.6830 (sec) ---------------- -TotEng = -3324.5904 KinEng = 636.7868 Temp = 295.0674 -PotEng = -3961.3773 E_bond = 0.1915 E_angle = 1.9852 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5823 -E_coul = 27029.3121 E_long = -31753.4483 Press = -12.6242 -Volume = 11079.8318 -SHAKE stats (type/ave/delta) on step 1760000 - 2 0.956942 7.15944e-06 - 2 104.52 0.000576037 ----------------- Step 1760000 ----- CPU = 16752.4813 (sec) ---------------- -TotEng = -3284.4790 KinEng = 648.0060 Temp = 300.2660 -PotEng = -3932.4850 E_bond = 0.7794 E_angle = 1.5116 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7149 -E_coul = 27083.2164 E_long = -31753.7074 Press = 269.7915 -Volume = 10866.8655 -SHAKE stats (type/ave/delta) on step 1765000 - 2 0.957002 6.20527e-06 - 2 104.52 0.000456846 ----------------- Step 1765000 ----- CPU = 16798.3825 (sec) ---------------- -TotEng = -3309.4864 KinEng = 657.6153 Temp = 304.7186 -PotEng = -3967.1016 E_bond = 0.3764 E_angle = 0.7296 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.4883 -E_coul = 26998.1109 E_long = -31750.8069 Press = 527.4832 -Volume = 10963.9901 -SHAKE stats (type/ave/delta) on step 1770000 - 2 0.95701 5.89026e-06 - 2 104.52 0.000481632 ----------------- Step 1770000 ----- CPU = 16844.8307 (sec) ---------------- -TotEng = -3319.5260 KinEng = 619.5639 Temp = 287.0868 -PotEng = -3939.0898 E_bond = 0.3308 E_angle = 3.0302 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5675 -E_coul = 27099.2805 E_long = -31750.2988 Press = -962.9730 -Volume = 11123.2734 -SHAKE stats (type/ave/delta) on step 1775000 - 2 0.957009 8.13208e-06 - 2 104.52 0.000817481 ----------------- Step 1775000 ----- CPU = 16890.8707 (sec) ---------------- -TotEng = -3360.4181 KinEng = 637.1633 Temp = 295.2418 -PotEng = -3997.5814 E_bond = 0.4637 E_angle = 1.9214 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3310 -E_coul = 26991.2454 E_long = -31752.5430 Press = 181.3931 -Volume = 10712.9875 -SHAKE stats (type/ave/delta) on step 1780000 - 2 0.957059 5.38437e-06 - 2 104.52 0.000419019 ----------------- Step 1780000 ----- CPU = 16941.0795 (sec) ---------------- -TotEng = -3298.3784 KinEng = 628.3212 Temp = 291.1447 -PotEng = -3926.6996 E_bond = 1.1641 E_angle = 0.9835 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 664.1265 -E_coul = 27156.4497 E_long = -31749.4234 Press = -1279.9064 -Volume = 10945.6655 -SHAKE stats (type/ave/delta) on step 1785000 - 2 0.956968 5.24313e-06 - 2 104.52 0.000451662 ----------------- Step 1785000 ----- CPU = 16988.9901 (sec) ---------------- -TotEng = -3226.7776 KinEng = 680.8960 Temp = 315.5062 -PotEng = -3907.6736 E_bond = 0.4177 E_angle = 1.8505 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.2967 -E_coul = 27122.0885 E_long = -31751.3270 Press = -128.8159 -Volume = 10988.1813 -SHAKE stats (type/ave/delta) on step 1790000 - 2 0.957003 8.02124e-06 - 2 104.52 0.000578169 ----------------- Step 1790000 ----- CPU = 17036.4340 (sec) ---------------- -TotEng = -3268.4936 KinEng = 642.2163 Temp = 297.5832 -PotEng = -3910.7099 E_bond = 0.1629 E_angle = 2.3191 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.7239 -E_coul = 27173.9636 E_long = -31748.8793 Press = -1275.1414 -Volume = 10991.5887 -SHAKE stats (type/ave/delta) on step 1795000 - 2 0.957013 6.97312e-06 - 2 104.52 0.000988257 ----------------- Step 1795000 ----- CPU = 17084.1401 (sec) ---------------- -TotEng = -3295.0182 KinEng = 630.6720 Temp = 292.2340 -PotEng = -3925.6902 E_bond = 0.9083 E_angle = 3.4500 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3560 -E_coul = 27091.5483 E_long = -31750.9528 Press = -79.8259 -Volume = 10981.6657 -SHAKE stats (type/ave/delta) on step 1800000 - 2 0.95702 6.93158e-06 - 2 104.52 0.000506249 ----------------- Step 1800000 ----- CPU = 17133.1716 (sec) ---------------- -TotEng = -3312.8818 KinEng = 638.3369 Temp = 295.7856 -PotEng = -3951.2187 E_bond = 1.1311 E_angle = 1.2660 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8602 -E_coul = 27110.2224 E_long = -31747.6984 Press = -1091.9969 -Volume = 11014.2672 -SHAKE stats (type/ave/delta) on step 1805000 - 2 0.956981 4.88911e-06 - 2 104.52 0.000412773 ----------------- Step 1805000 ----- CPU = 17180.6799 (sec) ---------------- -TotEng = -3232.3209 KinEng = 650.6020 Temp = 301.4689 -PotEng = -3882.9228 E_bond = 0.1776 E_angle = 2.3098 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.1320 -E_coul = 27196.8015 E_long = -31751.3438 Press = -1278.8063 -Volume = 11139.2038 -SHAKE stats (type/ave/delta) on step 1810000 - 2 0.957051 1.11394e-05 - 2 104.52 0.000864921 ----------------- Step 1810000 ----- CPU = 17228.0209 (sec) ---------------- -TotEng = -3321.3415 KinEng = 660.8578 Temp = 306.2211 -PotEng = -3982.1993 E_bond = 0.3863 E_angle = 1.7596 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3887 -E_coul = 27030.7224 E_long = -31749.4563 Press = -567.3155 -Volume = 11211.9031 -SHAKE stats (type/ave/delta) on step 1815000 - 2 0.957002 1.08104e-05 - 2 104.52 0.000740664 ----------------- Step 1815000 ----- CPU = 17276.3700 (sec) ---------------- -TotEng = -3314.7424 KinEng = 636.3426 Temp = 294.8616 -PotEng = -3951.0850 E_bond = 0.2881 E_angle = 0.5109 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5871 -E_coul = 27037.5082 E_long = -31748.9793 Press = 464.4068 -Volume = 10954.1973 -SHAKE stats (type/ave/delta) on step 1820000 - 2 0.957029 9.62635e-06 - 2 104.52 0.00070259 ----------------- Step 1820000 ----- CPU = 17324.3497 (sec) ---------------- -TotEng = -3323.8340 KinEng = 665.7983 Temp = 308.5104 -PotEng = -3989.6323 E_bond = 0.6003 E_angle = 1.2862 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0746 -E_coul = 26980.7572 E_long = -31750.3506 Press = 816.8822 -Volume = 10806.4811 -SHAKE stats (type/ave/delta) on step 1825000 - 2 0.956989 5.18216e-06 - 2 104.52 0.00041972 ----------------- Step 1825000 ----- CPU = 17373.3976 (sec) ---------------- -TotEng = -3272.6534 KinEng = 686.6804 Temp = 318.1865 -PotEng = -3959.3338 E_bond = 0.5921 E_angle = 1.3878 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.4895 -E_coul = 27071.2049 E_long = -31749.0080 Press = -716.1009 -Volume = 10960.7777 -SHAKE stats (type/ave/delta) on step 1830000 - 2 0.957022 8.48454e-06 - 2 104.52 0.000715748 ----------------- Step 1830000 ----- CPU = 17422.2204 (sec) ---------------- -TotEng = -3284.0812 KinEng = 632.4830 Temp = 293.0731 -PotEng = -3916.5643 E_bond = 0.3031 E_angle = 2.0777 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9065 -E_coul = 27078.3988 E_long = -31750.2504 Press = 267.4351 -Volume = 11018.0211 -SHAKE stats (type/ave/delta) on step 1835000 - 2 0.95698 9.18021e-06 - 2 104.52 0.000649489 ----------------- Step 1835000 ----- CPU = 17470.3785 (sec) ---------------- -TotEng = -3293.0070 KinEng = 649.6134 Temp = 301.0108 -PotEng = -3942.6204 E_bond = 0.4110 E_angle = 1.2443 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8665 -E_coul = 27097.9045 E_long = -31748.0467 Press = -739.6704 -Volume = 10862.2215 -SHAKE stats (type/ave/delta) on step 1840000 - 2 0.956944 5.23668e-06 - 2 104.52 0.000412864 ----------------- Step 1840000 ----- CPU = 17518.9020 (sec) ---------------- -TotEng = -3229.8366 KinEng = 686.9269 Temp = 318.3007 -PotEng = -3916.7635 E_bond = 0.8337 E_angle = 0.6952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.1328 -E_coul = 27102.1333 E_long = -31747.5587 Press = -137.8772 -Volume = 10996.8884 -SHAKE stats (type/ave/delta) on step 1845000 - 2 0.956994 7.70533e-06 - 2 104.52 0.000694298 ----------------- Step 1845000 ----- CPU = 17567.0169 (sec) ---------------- -TotEng = -3262.0435 KinEng = 669.6394 Temp = 310.2903 -PotEng = -3931.6829 E_bond = 0.2799 E_angle = 2.6457 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2879 -E_coul = 27099.1729 E_long = -31747.0693 Press = -558.0121 -Volume = 10920.4692 -SHAKE stats (type/ave/delta) on step 1850000 - 2 0.957028 5.41048e-06 - 2 104.52 0.000667842 ----------------- Step 1850000 ----- CPU = 17615.1378 (sec) ---------------- -TotEng = -3331.5548 KinEng = 627.1192 Temp = 290.5877 -PotEng = -3958.6740 E_bond = 0.2633 E_angle = 1.7053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7115 -E_coul = 27040.4780 E_long = -31750.8321 Press = 126.3032 -Volume = 10879.1102 -SHAKE stats (type/ave/delta) on step 1855000 - 2 0.957058 5.41911e-06 - 2 104.52 0.000441614 ----------------- Step 1855000 ----- CPU = 17663.0373 (sec) ---------------- -TotEng = -3345.9467 KinEng = 634.2141 Temp = 293.8753 -PotEng = -3980.1608 E_bond = 0.4085 E_angle = 1.2901 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 832.6473 -E_coul = 26936.6253 E_long = -31751.1321 Press = 1607.1853 -Volume = 10774.3907 -SHAKE stats (type/ave/delta) on step 1860000 - 2 0.956991 1.03478e-05 - 2 104.52 0.000775298 ----------------- Step 1860000 ----- CPU = 17711.2219 (sec) ---------------- -TotEng = -3330.1585 KinEng = 641.4989 Temp = 297.2508 -PotEng = -3971.6574 E_bond = 0.3196 E_angle = 3.3270 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.4872 -E_coul = 26956.6014 E_long = -31751.3926 Press = 1679.9321 -Volume = 10841.5308 -SHAKE stats (type/ave/delta) on step 1865000 - 2 0.957018 9.25151e-06 - 2 104.52 0.000518742 ----------------- Step 1865000 ----- CPU = 17758.6603 (sec) ---------------- -TotEng = -3241.6151 KinEng = 661.4189 Temp = 306.4811 -PotEng = -3903.0340 E_bond = 1.0296 E_angle = 3.8453 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.9270 -E_coul = 27149.7583 E_long = -31747.5941 Press = -908.2741 -Volume = 11150.3296 -SHAKE stats (type/ave/delta) on step 1870000 - 2 0.956989 7.52495e-06 - 2 104.52 0.000555657 ----------------- Step 1870000 ----- CPU = 17807.1613 (sec) ---------------- -TotEng = -3242.4778 KinEng = 647.6245 Temp = 300.0892 -PotEng = -3890.1023 E_bond = 0.5498 E_angle = 0.9332 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.0074 -E_coul = 27188.9568 E_long = -31748.5495 Press = -1181.1208 -Volume = 11158.5981 -SHAKE stats (type/ave/delta) on step 1875000 - 2 0.956981 6.26729e-06 - 2 104.52 0.000588086 ----------------- Step 1875000 ----- CPU = 17855.2835 (sec) ---------------- -TotEng = -3266.8891 KinEng = 621.2403 Temp = 287.8636 -PotEng = -3888.1294 E_bond = 0.3027 E_angle = 1.6760 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.0695 -E_coul = 27156.2096 E_long = -31747.3872 Press = -436.4172 -Volume = 10922.1027 -SHAKE stats (type/ave/delta) on step 1880000 - 2 0.95703 6.63971e-06 - 2 104.52 0.000781721 ----------------- Step 1880000 ----- CPU = 17901.2283 (sec) ---------------- -TotEng = -3294.0889 KinEng = 622.7963 Temp = 288.5846 -PotEng = -3916.8852 E_bond = 0.6381 E_angle = 2.4262 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4655 -E_coul = 27061.3962 E_long = -31745.8113 Press = 671.5885 -Volume = 10762.0882 -SHAKE stats (type/ave/delta) on step 1885000 - 2 0.95693 9.03421e-06 - 2 104.52 0.000907257 ----------------- Step 1885000 ----- CPU = 17946.9248 (sec) ---------------- -TotEng = -3307.5771 KinEng = 637.7385 Temp = 295.5083 -PotEng = -3945.3156 E_bond = 0.5084 E_angle = 2.2438 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.8933 -E_coul = 26996.8627 E_long = -31751.8238 Press = 1194.9314 -Volume = 11133.1582 -SHAKE stats (type/ave/delta) on step 1890000 - 2 0.957025 7.4175e-06 - 2 104.52 0.00066564 ----------------- Step 1890000 ----- CPU = 17993.1116 (sec) ---------------- -TotEng = -3240.4298 KinEng = 668.5728 Temp = 309.7960 -PotEng = -3909.0027 E_bond = 0.5319 E_angle = 2.5619 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6674 -E_coul = 27078.0278 E_long = -31747.7917 Press = 556.0189 -Volume = 10921.5065 -SHAKE stats (type/ave/delta) on step 1895000 - 2 0.957034 1.19466e-05 - 2 104.52 0.00097535 ----------------- Step 1895000 ----- CPU = 18039.8706 (sec) ---------------- -TotEng = -3326.6861 KinEng = 634.4384 Temp = 293.9792 -PotEng = -3961.1245 E_bond = 0.1713 E_angle = 1.1006 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7327 -E_coul = 27000.9857 E_long = -31749.1148 Press = 1196.0336 -Volume = 10645.6591 -SHAKE stats (type/ave/delta) on step 1900000 - 2 0.957034 1.24478e-05 - 2 104.52 0.000897461 ----------------- Step 1900000 ----- CPU = 18086.4010 (sec) ---------------- -TotEng = -3239.3010 KinEng = 697.9023 Temp = 323.3864 -PotEng = -3937.2033 E_bond = 0.8831 E_angle = 1.0282 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.2103 -E_coul = 27068.0642 E_long = -31749.3890 Press = 36.0125 -Volume = 11121.9286 -SHAKE stats (type/ave/delta) on step 1905000 - 2 0.956975 4.52973e-06 - 2 104.52 0.000389187 ----------------- Step 1905000 ----- CPU = 18134.0750 (sec) ---------------- -TotEng = -3260.6272 KinEng = 674.5097 Temp = 312.5470 -PotEng = -3935.1369 E_bond = 2.1539 E_angle = 1.0671 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4018 -E_coul = 27078.9640 E_long = -31750.7236 Press = 216.9086 -Volume = 10998.6536 -SHAKE stats (type/ave/delta) on step 1910000 - 2 0.957026 9.9742e-06 - 2 104.52 0.000586233 ----------------- Step 1910000 ----- CPU = 18182.1721 (sec) ---------------- -TotEng = -3417.3651 KinEng = 601.9276 Temp = 278.9147 -PotEng = -4019.2927 E_bond = 0.2698 E_angle = 2.9197 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5909 -E_coul = 26952.8723 E_long = -31750.9453 Press = 295.6613 -Volume = 10689.8262 -SHAKE stats (type/ave/delta) on step 1915000 - 2 0.956985 5.37883e-06 - 2 104.52 0.000549334 ----------------- Step 1915000 ----- CPU = 18229.0987 (sec) ---------------- -TotEng = -3254.3251 KinEng = 672.4284 Temp = 311.5826 -PotEng = -3926.7536 E_bond = 0.2940 E_angle = 0.4070 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0404 -E_coul = 27083.6649 E_long = -31752.1599 Press = 401.4894 -Volume = 10879.3753 -SHAKE stats (type/ave/delta) on step 1920000 - 2 0.957025 1.61898e-05 - 2 104.52 0.00110062 ----------------- Step 1920000 ----- CPU = 18277.0014 (sec) ---------------- -TotEng = -3341.1011 KinEng = 625.9902 Temp = 290.0645 -PotEng = -3967.0913 E_bond = 0.3944 E_angle = 2.1670 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.9077 -E_coul = 27041.1878 E_long = -31747.7481 Press = -763.8650 -Volume = 11170.6723 -SHAKE stats (type/ave/delta) on step 1925000 - 2 0.956914 5.28371e-06 - 2 104.52 0.000391139 ----------------- Step 1925000 ----- CPU = 18325.2733 (sec) ---------------- -TotEng = -3285.5718 KinEng = 635.3428 Temp = 294.3983 -PotEng = -3920.9146 E_bond = 0.1209 E_angle = 2.2458 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1898 -E_coul = 27111.7529 E_long = -31751.2239 Press = -109.0280 -Volume = 10924.7078 -SHAKE stats (type/ave/delta) on step 1930000 - 2 0.957014 4.53313e-06 - 2 104.52 0.000479246 ----------------- Step 1930000 ----- CPU = 18374.1279 (sec) ---------------- -TotEng = -3296.8799 KinEng = 643.7853 Temp = 298.3102 -PotEng = -3940.6652 E_bond = 0.7956 E_angle = 0.7532 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8859 -E_coul = 27047.1291 E_long = -31751.2291 Press = 857.0773 -Volume = 10560.4265 -SHAKE stats (type/ave/delta) on step 1935000 - 2 0.957041 1.18176e-05 - 2 104.52 0.00159301 ----------------- Step 1935000 ----- CPU = 18422.5532 (sec) ---------------- -TotEng = -3230.7787 KinEng = 661.3625 Temp = 306.4550 -PotEng = -3892.1413 E_bond = 0.2265 E_angle = 2.3255 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9690 -E_coul = 27142.6969 E_long = -31750.3591 Press = -255.5311 -Volume = 10940.8308 -SHAKE stats (type/ave/delta) on step 1940000 - 2 0.957048 6.72563e-06 - 2 104.52 0.000565267 ----------------- Step 1940000 ----- CPU = 18470.9586 (sec) ---------------- -TotEng = -3321.0468 KinEng = 617.2479 Temp = 286.0137 -PotEng = -3938.2948 E_bond = 0.0801 E_angle = 1.7500 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5590 -E_coul = 27062.3778 E_long = -31747.0617 Press = 340.2120 -Volume = 10860.1442 -SHAKE stats (type/ave/delta) on step 1945000 - 2 0.956916 5.36824e-06 - 2 104.52 0.000429312 ----------------- Step 1945000 ----- CPU = 18518.8172 (sec) ---------------- -TotEng = -3289.9765 KinEng = 646.4698 Temp = 299.5542 -PotEng = -3936.4463 E_bond = 0.3661 E_angle = 2.1288 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5327 -E_coul = 27046.9168 E_long = -31749.3908 Press = 985.1292 -Volume = 10801.3677 -SHAKE stats (type/ave/delta) on step 1950000 - 2 0.957012 9.27986e-06 - 2 104.52 0.00100077 ----------------- Step 1950000 ----- CPU = 18565.8862 (sec) ---------------- -TotEng = -3312.6330 KinEng = 647.5653 Temp = 300.0618 -PotEng = -3960.1982 E_bond = 1.0316 E_angle = 3.8407 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0986 -E_coul = 27025.7606 E_long = -31746.9297 Press = 214.5777 -Volume = 10866.3955 -SHAKE stats (type/ave/delta) on step 1955000 - 2 0.957019 5.03313e-06 - 2 104.52 0.000444461 ----------------- Step 1955000 ----- CPU = 18615.3781 (sec) ---------------- -TotEng = -3299.6177 KinEng = 635.9300 Temp = 294.6703 -PotEng = -3935.5476 E_bond = 0.3444 E_angle = 2.8173 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.3588 -E_coul = 27115.9241 E_long = -31749.9923 Press = -719.9741 -Volume = 10891.1775 -SHAKE stats (type/ave/delta) on step 1960000 - 2 0.956975 6.86254e-06 - 2 104.52 0.000709852 ----------------- Step 1960000 ----- CPU = 18664.2343 (sec) ---------------- -TotEng = -3264.4478 KinEng = 649.5471 Temp = 300.9801 -PotEng = -3913.9949 E_bond = 0.2355 E_angle = 2.2671 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8609 -E_coul = 27085.8350 E_long = -31751.1933 Press = 613.8153 -Volume = 10773.5984 -SHAKE stats (type/ave/delta) on step 1965000 - 2 0.957 7.48116e-06 - 2 104.52 0.000459164 ----------------- Step 1965000 ----- CPU = 18712.3239 (sec) ---------------- -TotEng = -3322.9824 KinEng = 652.2888 Temp = 302.2505 -PotEng = -3975.2712 E_bond = 0.3637 E_angle = 0.6665 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2514 -E_coul = 27005.6733 E_long = -31748.2262 Press = -153.9879 -Volume = 11231.0012 -SHAKE stats (type/ave/delta) on step 1970000 - 2 0.957044 5.35292e-06 - 2 104.52 0.000422773 ----------------- Step 1970000 ----- CPU = 18759.7849 (sec) ---------------- -TotEng = -3317.1446 KinEng = 658.9019 Temp = 305.3148 -PotEng = -3976.0465 E_bond = 0.4373 E_angle = 1.6908 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5361 -E_coul = 26989.7209 E_long = -31747.4315 Press = 625.1350 -Volume = 10975.2324 -SHAKE stats (type/ave/delta) on step 1975000 - 2 0.956979 1.66328e-05 - 2 104.52 0.00145478 ----------------- Step 1975000 ----- CPU = 18806.7576 (sec) ---------------- -TotEng = -3290.4545 KinEng = 675.5816 Temp = 313.0437 -PotEng = -3966.0360 E_bond = 0.3040 E_angle = 0.2237 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7670 -E_coul = 27099.8929 E_long = -31750.2236 Press = -990.2472 -Volume = 10785.3905 -SHAKE stats (type/ave/delta) on step 1980000 - 2 0.957032 6.77974e-06 - 2 104.52 0.000521541 ----------------- Step 1980000 ----- CPU = 18854.5746 (sec) ---------------- -TotEng = -3292.0177 KinEng = 636.1412 Temp = 294.7682 -PotEng = -3928.1589 E_bond = 0.7041 E_angle = 0.3963 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4336 -E_coul = 27071.9242 E_long = -31749.6171 Press = 691.7816 -Volume = 10899.3617 -SHAKE stats (type/ave/delta) on step 1985000 - 2 0.956958 1.04752e-05 - 2 104.52 0.00072358 ----------------- Step 1985000 ----- CPU = 18902.2446 (sec) ---------------- -TotEng = -3348.1639 KinEng = 614.1750 Temp = 284.5898 -PotEng = -3962.3389 E_bond = 0.4882 E_angle = 1.8857 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.1505 -E_coul = 27082.9387 E_long = -31751.8020 Press = -843.4925 -Volume = 10918.6511 -SHAKE stats (type/ave/delta) on step 1990000 - 2 0.957032 8.47668e-06 - 2 104.52 0.000598888 ----------------- Step 1990000 ----- CPU = 18951.1009 (sec) ---------------- -TotEng = -3281.2545 KinEng = 612.1552 Temp = 283.6539 -PotEng = -3893.4097 E_bond = 0.7230 E_angle = 2.8343 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.0068 -E_coul = 27148.2189 E_long = -31750.1927 Press = -268.0338 -Volume = 10956.8471 -SHAKE stats (type/ave/delta) on step 1995000 - 2 0.956948 5.42179e-06 - 2 104.52 0.000437835 ----------------- Step 1995000 ----- CPU = 18999.0075 (sec) ---------------- -TotEng = -3299.6200 KinEng = 638.2410 Temp = 295.7412 -PotEng = -3937.8611 E_bond = 1.4707 E_angle = 2.9914 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7229 -E_coul = 27061.7749 E_long = -31746.8210 Press = -73.2093 -Volume = 11009.5016 -SHAKE stats (type/ave/delta) on step 2000000 - 2 0.95699 1.51915e-05 - 2 104.52 0.00126332 ----------------- Step 2000000 ----- CPU = 19047.3248 (sec) ---------------- -TotEng = -3312.1855 KinEng = 659.8600 Temp = 305.7588 -PotEng = -3972.0455 E_bond = 0.5054 E_angle = 0.4477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4284 -E_coul = 27005.6492 E_long = -31750.0762 Press = 198.8465 -Volume = 10960.6708 -SHAKE stats (type/ave/delta) on step 2005000 - 2 0.956972 4.81901e-06 - 2 104.52 0.00044785 ----------------- Step 2005000 ----- CPU = 19093.2383 (sec) ---------------- -TotEng = -3315.4310 KinEng = 662.3425 Temp = 306.9091 -PotEng = -3977.7735 E_bond = 0.4126 E_angle = 2.6680 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1100 -E_coul = 26997.3730 E_long = -31749.3371 Press = 354.9497 -Volume = 10969.8433 -SHAKE stats (type/ave/delta) on step 2010000 - 2 0.957005 4.98282e-06 - 2 104.52 0.00045669 ----------------- Step 2010000 ----- CPU = 19138.8135 (sec) ---------------- -TotEng = -3223.9319 KinEng = 650.9050 Temp = 301.6093 -PotEng = -3874.8369 E_bond = 1.3548 E_angle = 3.5441 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.6165 -E_coul = 27180.9099 E_long = -31749.2621 Press = -401.9366 -Volume = 11036.8142 -SHAKE stats (type/ave/delta) on step 2015000 - 2 0.957013 5.52199e-06 - 2 104.52 0.000483286 ----------------- Step 2015000 ----- CPU = 19184.0441 (sec) ---------------- -TotEng = -3265.6689 KinEng = 640.3774 Temp = 296.7311 -PotEng = -3906.0463 E_bond = 0.7239 E_angle = 3.5761 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4203 -E_coul = 27084.3129 E_long = -31747.0796 Press = 459.1591 -Volume = 10821.0179 -SHAKE stats (type/ave/delta) on step 2020000 - 2 0.956982 5.6307e-06 - 2 104.52 0.000455085 ----------------- Step 2020000 ----- CPU = 19230.7138 (sec) ---------------- -TotEng = -3254.3339 KinEng = 670.0197 Temp = 310.4665 -PotEng = -3924.3536 E_bond = 0.2799 E_angle = 3.0853 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.7483 -E_coul = 27052.6744 E_long = -31752.1416 Press = 596.5823 -Volume = 11100.4221 -SHAKE stats (type/ave/delta) on step 2025000 - 2 0.956944 5.46685e-06 - 2 104.52 0.000457487 ----------------- Step 2025000 ----- CPU = 19275.8665 (sec) ---------------- -TotEng = -3306.3358 KinEng = 651.3049 Temp = 301.7946 -PotEng = -3957.6407 E_bond = 0.5319 E_angle = 1.4870 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.5396 -E_coul = 27100.8937 E_long = -31750.0929 Press = -1295.1560 -Volume = 11012.2204 -SHAKE stats (type/ave/delta) on step 2030000 - 2 0.957021 5.79639e-06 - 2 104.52 0.000519847 ----------------- Step 2030000 ----- CPU = 19324.0731 (sec) ---------------- -TotEng = -3356.0994 KinEng = 646.3956 Temp = 299.5198 -PotEng = -4002.4950 E_bond = 0.6198 E_angle = 3.1997 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.3969 -E_coul = 26918.3310 E_long = -31751.0423 Press = 1074.4721 -Volume = 10896.7360 -SHAKE stats (type/ave/delta) on step 2035000 - 2 0.956997 8.0871e-06 - 2 104.52 0.000486011 ----------------- Step 2035000 ----- CPU = 19371.0796 (sec) ---------------- -TotEng = -3283.6930 KinEng = 664.9383 Temp = 308.1119 -PotEng = -3948.6313 E_bond = 0.1648 E_angle = 1.0473 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.9646 -E_coul = 27102.8448 E_long = -31747.6527 Press = -860.3359 -Volume = 10993.8365 -SHAKE stats (type/ave/delta) on step 2040000 - 2 0.957004 5.48734e-06 - 2 104.52 0.000402634 ----------------- Step 2040000 ----- CPU = 19418.5257 (sec) ---------------- -TotEng = -3270.5053 KinEng = 644.8358 Temp = 298.7970 -PotEng = -3915.3411 E_bond = 0.3213 E_angle = 2.9415 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.2402 -E_coul = 27061.7328 E_long = -31748.5768 Press = 807.5451 -Volume = 10975.5424 -SHAKE stats (type/ave/delta) on step 2045000 - 2 0.957024 4.78206e-06 - 2 104.52 0.000402019 ----------------- Step 2045000 ----- CPU = 19466.2659 (sec) ---------------- -TotEng = -3362.7658 KinEng = 618.4778 Temp = 286.5835 -PotEng = -3981.2436 E_bond = 0.6234 E_angle = 3.8269 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.9462 -E_coul = 26981.4893 E_long = -31750.1294 Press = 684.2781 -Volume = 10750.6229 -SHAKE stats (type/ave/delta) on step 2050000 - 2 0.95702 7.24026e-06 - 2 104.52 0.00049241 ----------------- Step 2050000 ----- CPU = 19514.0617 (sec) ---------------- -TotEng = -3219.2016 KinEng = 657.4429 Temp = 304.6388 -PotEng = -3876.6445 E_bond = 0.4701 E_angle = 2.6808 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.0792 -E_coul = 27149.3526 E_long = -31749.2271 Press = 37.6203 -Volume = 11113.1529 -SHAKE stats (type/ave/delta) on step 2055000 - 2 0.956991 1.27803e-05 - 2 104.52 0.00104778 ----------------- Step 2055000 ----- CPU = 19562.6285 (sec) ---------------- -TotEng = -3277.5021 KinEng = 663.2581 Temp = 307.3333 -PotEng = -3940.7602 E_bond = 0.5958 E_angle = 4.1604 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3036 -E_coul = 27052.2441 E_long = -31748.0641 Press = 250.4280 -Volume = 10955.4795 -SHAKE stats (type/ave/delta) on step 2060000 - 2 0.956963 4.65807e-06 - 2 104.52 0.000448995 ----------------- Step 2060000 ----- CPU = 19611.5688 (sec) ---------------- -TotEng = -3313.8060 KinEng = 646.6873 Temp = 299.6549 -PotEng = -3960.4933 E_bond = 3.2691 E_angle = 0.9772 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.4779 -E_coul = 27103.1237 E_long = -31750.3413 Press = -994.2523 -Volume = 10811.2935 -SHAKE stats (type/ave/delta) on step 2065000 - 2 0.957076 7.45035e-06 - 2 104.52 0.00063027 ----------------- Step 2065000 ----- CPU = 19660.0729 (sec) ---------------- -TotEng = -3185.9372 KinEng = 679.3030 Temp = 314.7681 -PotEng = -3865.2403 E_bond = 3.6925 E_angle = 3.9376 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.2010 -E_coul = 27096.1164 E_long = -31748.1879 Press = 1080.7288 -Volume = 11129.7454 -SHAKE stats (type/ave/delta) on step 2070000 - 2 0.957072 5.00024e-06 - 2 104.52 0.000470071 ----------------- Step 2070000 ----- CPU = 19708.6525 (sec) ---------------- -TotEng = -3274.1188 KinEng = 635.2706 Temp = 294.3648 -PotEng = -3909.3894 E_bond = 0.4512 E_angle = 4.1819 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.5995 -E_coul = 27127.2629 E_long = -31748.8849 Press = -721.7157 -Volume = 11163.5757 -SHAKE stats (type/ave/delta) on step 2075000 - 2 0.957014 5.00103e-06 - 2 104.52 0.000455071 ----------------- Step 2075000 ----- CPU = 19757.3514 (sec) ---------------- -TotEng = -3300.3574 KinEng = 631.1050 Temp = 292.4346 -PotEng = -3931.4624 E_bond = 1.4156 E_angle = 4.1653 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2420 -E_coul = 27062.2815 E_long = -31749.5668 Press = -226.4093 -Volume = 11153.7046 -SHAKE stats (type/ave/delta) on step 2080000 - 2 0.956938 5.94824e-06 - 2 104.52 0.000577176 ----------------- Step 2080000 ----- CPU = 19806.2993 (sec) ---------------- -TotEng = -3308.9900 KinEng = 640.6522 Temp = 296.8585 -PotEng = -3949.6422 E_bond = 1.2110 E_angle = 3.1604 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.5492 -E_coul = 27097.0168 E_long = -31749.5797 Press = -1027.0672 -Volume = 10861.9059 -SHAKE stats (type/ave/delta) on step 2085000 - 2 0.957039 5.93167e-06 - 2 104.52 0.00059296 ----------------- Step 2085000 ----- CPU = 19853.9651 (sec) ---------------- -TotEng = -3315.3717 KinEng = 600.4642 Temp = 278.2366 -PotEng = -3915.8358 E_bond = 0.8680 E_angle = 3.4417 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5701 -E_coul = 27086.2704 E_long = -31746.9861 Press = -99.7561 -Volume = 11102.6770 -SHAKE stats (type/ave/delta) on step 2090000 - 2 0.957015 1.1761e-05 - 2 104.52 0.000904365 ----------------- Step 2090000 ----- CPU = 19902.2242 (sec) ---------------- -TotEng = -3310.4299 KinEng = 653.1801 Temp = 302.6635 -PotEng = -3963.6100 E_bond = 4.1008 E_angle = 1.3293 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 832.6969 -E_coul = 26948.5487 E_long = -31750.2857 Press = 1014.4048 -Volume = 10951.4377 -SHAKE stats (type/ave/delta) on step 2095000 - 2 0.957025 8.92623e-06 - 2 104.52 0.000763324 ----------------- Step 2095000 ----- CPU = 19950.6291 (sec) ---------------- -TotEng = -3250.0565 KinEng = 646.6673 Temp = 299.6457 -PotEng = -3896.7238 E_bond = 1.5581 E_angle = 1.3354 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.4046 -E_coul = 27118.9509 E_long = -31750.9728 Press = 298.6112 -Volume = 10764.4254 -SHAKE stats (type/ave/delta) on step 2100000 - 2 0.956968 5.57451e-06 - 2 104.52 0.000507274 ----------------- Step 2100000 ----- CPU = 19998.5592 (sec) ---------------- -TotEng = -3355.0570 KinEng = 640.7288 Temp = 296.8940 -PotEng = -3995.7858 E_bond = 0.7320 E_angle = 2.1050 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2359 -E_coul = 26980.6622 E_long = -31752.5210 Press = 479.2453 -Volume = 10787.3774 -SHAKE stats (type/ave/delta) on step 2105000 - 2 0.956992 7.19246e-06 - 2 104.52 0.000639865 ----------------- Step 2105000 ----- CPU = 20047.3937 (sec) ---------------- -TotEng = -3249.3159 KinEng = 662.1177 Temp = 306.8049 -PotEng = -3911.4336 E_bond = 0.6346 E_angle = 2.1401 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8892 -E_coul = 27151.8938 E_long = -31749.9913 Press = -677.0694 -Volume = 10871.4889 -SHAKE stats (type/ave/delta) on step 2110000 - 2 0.956979 8.04325e-06 - 2 104.52 0.000485947 ----------------- Step 2110000 ----- CPU = 20096.1749 (sec) ---------------- -TotEng = -3238.7346 KinEng = 677.8803 Temp = 314.1088 -PotEng = -3916.6149 E_bond = 0.9286 E_angle = 2.5507 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8307 -E_coul = 27111.8039 E_long = -31750.7288 Press = -167.7388 -Volume = 10927.1757 -SHAKE stats (type/ave/delta) on step 2115000 - 2 0.957023 6.74505e-06 - 2 104.52 0.000397278 ----------------- Step 2115000 ----- CPU = 20144.5692 (sec) ---------------- -TotEng = -3296.6729 KinEng = 611.4535 Temp = 283.3287 -PotEng = -3908.1265 E_bond = 0.6814 E_angle = 4.4918 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.9944 -E_coul = 27051.1398 E_long = -31747.4339 Press = 222.1425 -Volume = 11497.5618 -SHAKE stats (type/ave/delta) on step 2120000 - 2 0.956992 6.48721e-06 - 2 104.52 0.000470883 ----------------- Step 2120000 ----- CPU = 20192.5191 (sec) ---------------- -TotEng = -3265.2454 KinEng = 657.6453 Temp = 304.7325 -PotEng = -3922.8907 E_bond = 0.0402 E_angle = 3.8920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2004 -E_coul = 27107.3416 E_long = -31749.3649 Press = -401.5862 -Volume = 10955.8349 -SHAKE stats (type/ave/delta) on step 2125000 - 2 0.957007 9.83156e-06 - 2 104.52 0.00103234 ----------------- Step 2125000 ----- CPU = 20241.0942 (sec) ---------------- -TotEng = -3319.4131 KinEng = 629.6700 Temp = 291.7696 -PotEng = -3949.0831 E_bond = 1.2264 E_angle = 1.6573 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.6328 -E_coul = 27127.9330 E_long = -31751.5325 Press = -1816.1260 -Volume = 11160.3537 -SHAKE stats (type/ave/delta) on step 2130000 - 2 0.956985 5.68507e-06 - 2 104.52 0.000485991 ----------------- Step 2130000 ----- CPU = 20286.7295 (sec) ---------------- -TotEng = -3303.8522 KinEng = 640.6518 Temp = 296.8583 -PotEng = -3944.5040 E_bond = 0.0747 E_angle = 3.5374 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7067 -E_coul = 27116.0473 E_long = -31749.8701 Press = -1289.5416 -Volume = 11143.5823 -SHAKE stats (type/ave/delta) on step 2135000 - 2 0.957003 4.59442e-06 - 2 104.52 0.000446306 ----------------- Step 2135000 ----- CPU = 20332.4514 (sec) ---------------- -TotEng = -3235.7460 KinEng = 668.2646 Temp = 309.6532 -PotEng = -3904.0106 E_bond = 0.8714 E_angle = 1.2754 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7384 -E_coul = 27104.4313 E_long = -31743.3271 Press = -335.7353 -Volume = 11363.4134 -SHAKE stats (type/ave/delta) on step 2140000 - 2 0.956979 7.48563e-06 - 2 104.52 0.00054707 ----------------- Step 2140000 ----- CPU = 20378.2666 (sec) ---------------- -TotEng = -3329.8839 KinEng = 633.5215 Temp = 293.5543 -PotEng = -3963.4053 E_bond = 1.0639 E_angle = 0.4948 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7491 -E_coul = 27079.7973 E_long = -31750.5104 Press = -707.6386 -Volume = 10995.5117 -SHAKE stats (type/ave/delta) on step 2145000 - 2 0.956986 1.47621e-05 - 2 104.52 0.00108846 ----------------- Step 2145000 ----- CPU = 20423.5811 (sec) ---------------- -TotEng = -3318.1541 KinEng = 647.7454 Temp = 300.1452 -PotEng = -3965.8994 E_bond = 0.3313 E_angle = 0.5889 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.8010 -E_coul = 27085.7609 E_long = -31752.3816 Press = -1143.6831 -Volume = 11029.0016 -SHAKE stats (type/ave/delta) on step 2150000 - 2 0.957022 4.49796e-06 - 2 104.52 0.000428102 ----------------- Step 2150000 ----- CPU = 20468.3761 (sec) ---------------- -TotEng = -3264.7506 KinEng = 645.7141 Temp = 299.2040 -PotEng = -3910.4647 E_bond = 0.9422 E_angle = 1.4230 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1591 -E_coul = 27134.8416 E_long = -31749.8306 Press = 72.5162 -Volume = 10733.1026 -SHAKE stats (type/ave/delta) on step 2155000 - 2 0.956972 5.53598e-06 - 2 104.52 0.000426622 ----------------- Step 2155000 ----- CPU = 20517.1381 (sec) ---------------- -TotEng = -3310.4657 KinEng = 642.1353 Temp = 297.5457 -PotEng = -3952.6011 E_bond = 1.2302 E_angle = 1.4593 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7038 -E_coul = 26994.0551 E_long = -31747.0495 Press = 1094.7665 -Volume = 10857.5946 -SHAKE stats (type/ave/delta) on step 2160000 - 2 0.957041 7.77914e-06 - 2 104.52 0.00065923 ----------------- Step 2160000 ----- CPU = 20565.2766 (sec) ---------------- -TotEng = -3198.9490 KinEng = 682.8693 Temp = 316.4206 -PotEng = -3881.8183 E_bond = 1.0867 E_angle = 1.8478 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6718 -E_coul = 27140.8613 E_long = -31749.2859 Press = 660.2839 -Volume = 10868.3346 -SHAKE stats (type/ave/delta) on step 2165000 - 2 0.956998 5.06907e-06 - 2 104.52 0.000530322 ----------------- Step 2165000 ----- CPU = 20613.8524 (sec) ---------------- -TotEng = -3232.5697 KinEng = 698.2520 Temp = 323.5484 -PotEng = -3930.8217 E_bond = 1.2444 E_angle = 0.2792 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3217 -E_coul = 27090.8802 E_long = -31752.5472 Press = -92.0292 -Volume = 10875.7368 -SHAKE stats (type/ave/delta) on step 2170000 - 2 0.956968 5.59794e-06 - 2 104.52 0.000561625 ----------------- Step 2170000 ----- CPU = 20662.1736 (sec) ---------------- -TotEng = -3350.1431 KinEng = 603.8812 Temp = 279.8199 -PotEng = -3954.0243 E_bond = 0.8691 E_angle = 1.3099 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9612 -E_coul = 27038.0753 E_long = -31747.2398 Press = 358.1933 -Volume = 10825.8693 -SHAKE stats (type/ave/delta) on step 2175000 - 2 0.95696 9.042e-06 - 2 104.52 0.000555236 ----------------- Step 2175000 ----- CPU = 20710.4198 (sec) ---------------- -TotEng = -3277.8672 KinEng = 677.1844 Temp = 313.7864 -PotEng = -3955.0515 E_bond = 0.8752 E_angle = 1.1412 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.8477 -E_coul = 27013.5380 E_long = -31748.4536 Press = 1204.4454 -Volume = 10541.6384 -SHAKE stats (type/ave/delta) on step 2180000 - 2 0.95701 4.82091e-06 - 2 104.52 0.000448561 ----------------- Step 2180000 ----- CPU = 20758.9171 (sec) ---------------- -TotEng = -3241.8128 KinEng = 677.0518 Temp = 313.7249 -PotEng = -3918.8646 E_bond = 0.0674 E_angle = 2.1524 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9236 -E_coul = 27093.7541 E_long = -31749.7622 Press = 16.0341 -Volume = 11119.1692 -SHAKE stats (type/ave/delta) on step 2185000 - 2 0.957007 5.17087e-06 - 2 104.52 0.00043996 ----------------- Step 2185000 ----- CPU = 20806.2029 (sec) ---------------- -TotEng = -3245.9791 KinEng = 658.4399 Temp = 305.1008 -PotEng = -3904.4190 E_bond = 0.4374 E_angle = 0.7015 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1544 -E_coul = 27129.3150 E_long = -31751.0273 Press = -402.9106 -Volume = 11093.8371 -SHAKE stats (type/ave/delta) on step 2190000 - 2 0.957025 7.75078e-06 - 2 104.52 0.000487734 ----------------- Step 2190000 ----- CPU = 20854.1373 (sec) ---------------- -TotEng = -3290.9850 KinEng = 656.5267 Temp = 304.2142 -PotEng = -3947.5118 E_bond = 1.7530 E_angle = 1.7738 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5024 -E_coul = 27068.5072 E_long = -31753.0482 Press = -405.6302 -Volume = 10919.3948 -SHAKE stats (type/ave/delta) on step 2195000 - 2 0.957021 9.02522e-06 - 2 104.52 0.000665054 ----------------- Step 2195000 ----- CPU = 20901.2667 (sec) ---------------- -TotEng = -3270.8817 KinEng = 635.0591 Temp = 294.2668 -PotEng = -3905.9408 E_bond = 1.0870 E_angle = 2.2334 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1360 -E_coul = 27107.8009 E_long = -31749.1981 Press = -45.5620 -Volume = 11202.5170 -SHAKE stats (type/ave/delta) on step 2200000 - 2 0.956949 6.50246e-06 - 2 104.52 0.000460879 ----------------- Step 2200000 ----- CPU = 20948.8956 (sec) ---------------- -TotEng = -3299.6870 KinEng = 617.3288 Temp = 286.0511 -PotEng = -3917.0159 E_bond = 0.2932 E_angle = 2.5559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4639 -E_coul = 27081.1548 E_long = -31749.4837 Press = 424.7526 -Volume = 10700.9069 -SHAKE stats (type/ave/delta) on step 2205000 - 2 0.957061 5.72889e-06 - 2 104.52 0.000501597 ----------------- Step 2205000 ----- CPU = 20997.3068 (sec) ---------------- -TotEng = -3289.2995 KinEng = 658.1421 Temp = 304.9628 -PotEng = -3947.4417 E_bond = 0.2943 E_angle = 2.4510 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.7337 -E_coul = 27052.2951 E_long = -31749.2158 Press = -246.1784 -Volume = 11034.5484 -SHAKE stats (type/ave/delta) on step 2210000 - 2 0.956956 7.61713e-06 - 2 104.52 0.000878668 ----------------- Step 2210000 ----- CPU = 21045.4687 (sec) ---------------- -TotEng = -3276.8062 KinEng = 654.4797 Temp = 303.2657 -PotEng = -3931.2859 E_bond = 1.1229 E_angle = 2.8478 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7642 -E_coul = 27077.0708 E_long = -31747.0916 Press = -325.2708 -Volume = 11125.6999 -SHAKE stats (type/ave/delta) on step 2215000 - 2 0.956996 6.14484e-06 - 2 104.52 0.000417666 ----------------- Step 2215000 ----- CPU = 21093.1395 (sec) ---------------- -TotEng = -3246.8440 KinEng = 671.9424 Temp = 311.3574 -PotEng = -3918.7865 E_bond = 0.3569 E_angle = 1.5332 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.6362 -E_coul = 27029.5243 E_long = -31746.8371 Press = 1308.2379 -Volume = 10879.5598 -SHAKE stats (type/ave/delta) on step 2220000 - 2 0.956977 4.24535e-06 - 2 104.52 0.00032791 ----------------- Step 2220000 ----- CPU = 21140.7598 (sec) ---------------- -TotEng = -3330.8337 KinEng = 639.4614 Temp = 296.3067 -PotEng = -3970.2952 E_bond = 1.0811 E_angle = 2.8836 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3041 -E_coul = 27040.9828 E_long = -31751.5468 Press = -385.8755 -Volume = 11017.7383 -SHAKE stats (type/ave/delta) on step 2225000 - 2 0.956986 4.92448e-06 - 2 104.52 0.000435074 ----------------- Step 2225000 ----- CPU = 21189.4608 (sec) ---------------- -TotEng = -3343.8604 KinEng = 648.9081 Temp = 300.6840 -PotEng = -3992.7685 E_bond = 0.5479 E_angle = 1.8196 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8646 -E_coul = 27059.0013 E_long = -31749.0019 Press = -1021.2603 -Volume = 10829.6627 -SHAKE stats (type/ave/delta) on step 2230000 - 2 0.957008 1.31506e-05 - 2 104.52 0.000709872 ----------------- Step 2230000 ----- CPU = 21238.3593 (sec) ---------------- -TotEng = -3255.0702 KinEng = 690.3929 Temp = 319.9068 -PotEng = -3945.4631 E_bond = 0.3874 E_angle = 0.6201 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7614 -E_coul = 27086.9870 E_long = -31752.2190 Press = -413.1927 -Volume = 11074.3463 -SHAKE stats (type/ave/delta) on step 2235000 - 2 0.957072 1.29491e-05 - 2 104.52 0.000884765 ----------------- Step 2235000 ----- CPU = 21286.2587 (sec) ---------------- -TotEng = -3261.9746 KinEng = 687.9286 Temp = 318.7649 -PotEng = -3949.9031 E_bond = 0.4085 E_angle = 2.6425 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4348 -E_coul = 27029.0583 E_long = -31746.4472 Press = 481.2959 -Volume = 10877.7146 -SHAKE stats (type/ave/delta) on step 2240000 - 2 0.957029 7.25499e-06 - 2 104.52 0.000604548 ----------------- Step 2240000 ----- CPU = 21335.3825 (sec) ---------------- -TotEng = -3270.6216 KinEng = 633.6692 Temp = 293.6228 -PotEng = -3904.2908 E_bond = 0.9059 E_angle = 3.1780 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0809 -E_coul = 27083.2663 E_long = -31747.7220 Press = 799.9147 -Volume = 10844.8051 -SHAKE stats (type/ave/delta) on step 2245000 - 2 0.957025 1.06029e-05 - 2 104.52 0.00113009 ----------------- Step 2245000 ----- CPU = 21383.5931 (sec) ---------------- -TotEng = -3249.7690 KinEng = 665.2636 Temp = 308.2626 -PotEng = -3915.0326 E_bond = 0.4809 E_angle = 1.3486 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3449 -E_coul = 27060.9404 E_long = -31748.1474 Press = 611.7114 -Volume = 11047.0175 -SHAKE stats (type/ave/delta) on step 2250000 - 2 0.957049 6.54436e-06 - 2 104.52 0.000501138 ----------------- Step 2250000 ----- CPU = 21432.7570 (sec) ---------------- -TotEng = -3283.6262 KinEng = 654.0990 Temp = 303.0893 -PotEng = -3937.7252 E_bond = 0.2009 E_angle = 3.5014 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4653 -E_coul = 27072.1381 E_long = -31749.0309 Press = 575.1226 -Volume = 10530.9106 -SHAKE stats (type/ave/delta) on step 2255000 - 2 0.957024 1.76029e-05 - 2 104.52 0.00119322 ----------------- Step 2255000 ----- CPU = 21479.4331 (sec) ---------------- -TotEng = -3261.7187 KinEng = 662.3022 Temp = 306.8904 -PotEng = -3924.0209 E_bond = 1.1273 E_angle = 2.7053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3431 -E_coul = 27079.2625 E_long = -31752.4591 Press = 15.0344 -Volume = 10989.0512 -SHAKE stats (type/ave/delta) on step 2260000 - 2 0.957034 7.99974e-06 - 2 104.52 0.000816583 ----------------- Step 2260000 ----- CPU = 21525.7859 (sec) ---------------- -TotEng = -3308.6191 KinEng = 644.9198 Temp = 298.8360 -PotEng = -3953.5389 E_bond = 0.6704 E_angle = 1.6415 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9923 -E_coul = 27060.6885 E_long = -31749.5317 Press = -498.1059 -Volume = 11229.4396 -SHAKE stats (type/ave/delta) on step 2265000 - 2 0.956973 9.34484e-06 - 2 104.52 0.000890248 ----------------- Step 2265000 ----- CPU = 21572.1890 (sec) ---------------- -TotEng = -3310.9961 KinEng = 622.2906 Temp = 288.3503 -PotEng = -3933.2867 E_bond = 0.8036 E_angle = 3.1817 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.9034 -E_coul = 27126.9563 E_long = -31752.1317 Press = -960.6389 -Volume = 10962.8942 -SHAKE stats (type/ave/delta) on step 2270000 - 2 0.95703 9.05621e-06 - 2 104.52 0.000662743 ----------------- Step 2270000 ----- CPU = 21618.3654 (sec) ---------------- -TotEng = -3330.1531 KinEng = 628.9695 Temp = 291.4451 -PotEng = -3959.1226 E_bond = 0.6081 E_angle = 2.9871 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9239 -E_coul = 27021.3028 E_long = -31747.9445 Press = 428.9566 -Volume = 10773.2136 -SHAKE stats (type/ave/delta) on step 2275000 - 2 0.957008 1.3486e-05 - 2 104.52 0.001247 ----------------- Step 2275000 ----- CPU = 21664.9317 (sec) ---------------- -TotEng = -3292.6465 KinEng = 652.3471 Temp = 302.2775 -PotEng = -3944.9937 E_bond = 1.2562 E_angle = 2.5471 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7628 -E_coul = 27084.0750 E_long = -31751.6347 Press = -412.9969 -Volume = 10863.5925 -SHAKE stats (type/ave/delta) on step 2280000 - 2 0.957023 1.2251e-05 - 2 104.52 0.00114746 ----------------- Step 2280000 ----- CPU = 21714.0410 (sec) ---------------- -TotEng = -3272.9657 KinEng = 616.8711 Temp = 285.8391 -PotEng = -3889.8369 E_bond = 1.4109 E_angle = 1.9277 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2239 -E_coul = 27089.8872 E_long = -31749.2866 Press = 1039.2696 -Volume = 10934.0866 -SHAKE stats (type/ave/delta) on step 2285000 - 2 0.956998 9.35463e-06 - 2 104.52 0.000778887 ----------------- Step 2285000 ----- CPU = 21762.7003 (sec) ---------------- -TotEng = -3322.1169 KinEng = 627.7848 Temp = 290.8961 -PotEng = -3949.9016 E_bond = 0.6848 E_angle = 1.1051 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.5039 -E_coul = 27049.0555 E_long = -31750.2511 Press = -103.1288 -Volume = 11049.5124 -SHAKE stats (type/ave/delta) on step 2290000 - 2 0.957014 1.49044e-05 - 2 104.52 0.00159849 ----------------- Step 2290000 ----- CPU = 21811.7412 (sec) ---------------- -TotEng = -3224.4940 KinEng = 676.3753 Temp = 313.4115 -PotEng = -3900.8693 E_bond = 0.6845 E_angle = 1.0619 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.7816 -E_coul = 27145.3785 E_long = -31749.7758 Press = -365.1926 -Volume = 10877.2844 -SHAKE stats (type/ave/delta) on step 2295000 - 2 0.956967 7.95413e-06 - 2 104.52 0.00065781 ----------------- Step 2295000 ----- CPU = 21860.3676 (sec) ---------------- -TotEng = -3276.4496 KinEng = 666.9166 Temp = 309.0286 -PotEng = -3943.3662 E_bond = 0.9031 E_angle = 3.0767 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7005 -E_coul = 27042.6211 E_long = -31750.6675 Press = -60.3773 -Volume = 11224.5919 -SHAKE stats (type/ave/delta) on step 2300000 - 2 0.957012 6.62285e-06 - 2 104.52 0.000403593 ----------------- Step 2300000 ----- CPU = 21908.5761 (sec) ---------------- -TotEng = -3288.0702 KinEng = 655.1902 Temp = 303.5949 -PotEng = -3943.2603 E_bond = 0.5104 E_angle = 0.6626 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1550 -E_coul = 27048.2836 E_long = -31749.8719 Press = -100.4661 -Volume = 11235.6532 -SHAKE stats (type/ave/delta) on step 2305000 - 2 0.957076 1.38959e-05 - 2 104.52 0.00104026 ----------------- Step 2305000 ----- CPU = 21956.2862 (sec) ---------------- -TotEng = -3294.7395 KinEng = 614.6107 Temp = 284.7916 -PotEng = -3909.3502 E_bond = 0.2151 E_angle = 0.4565 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 676.5182 -E_coul = 27163.0846 E_long = -31749.6247 Press = -1196.8302 -Volume = 11084.7284 -SHAKE stats (type/ave/delta) on step 2310000 - 2 0.957046 1.58593e-05 - 2 104.52 0.000704905 ----------------- Step 2310000 ----- CPU = 22004.2096 (sec) ---------------- -TotEng = -3301.1375 KinEng = 664.9749 Temp = 308.1289 -PotEng = -3966.1125 E_bond = 0.8216 E_angle = 2.1526 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5781 -E_coul = 27070.6264 E_long = -31752.2911 Press = -1022.3121 -Volume = 11150.9367 -SHAKE stats (type/ave/delta) on step 2315000 - 2 0.956989 5.4331e-06 - 2 104.52 0.000387576 ----------------- Step 2315000 ----- CPU = 22052.6274 (sec) ---------------- -TotEng = -3326.9520 KinEng = 653.5806 Temp = 302.8491 -PotEng = -3980.5326 E_bond = 0.7985 E_angle = 1.9812 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8137 -E_coul = 27022.7398 E_long = -31750.8658 Press = -172.3448 -Volume = 10877.9995 -SHAKE stats (type/ave/delta) on step 2320000 - 2 0.956985 1.22184e-05 - 2 104.52 0.000785871 ----------------- Step 2320000 ----- CPU = 22100.9273 (sec) ---------------- -TotEng = -3307.8678 KinEng = 662.0607 Temp = 306.7785 -PotEng = -3969.9285 E_bond = 0.6173 E_angle = 2.2590 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9882 -E_coul = 27005.6140 E_long = -31751.4071 Press = 1073.4311 -Volume = 10727.1128 -SHAKE stats (type/ave/delta) on step 2325000 - 2 0.956971 6.11614e-06 - 2 104.52 0.000393295 ----------------- Step 2325000 ----- CPU = 22149.3158 (sec) ---------------- -TotEng = -3290.1110 KinEng = 626.5065 Temp = 290.3038 -PotEng = -3916.6176 E_bond = 1.5794 E_angle = 2.7724 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.6090 -E_coul = 27072.8326 E_long = -31750.4110 Press = 970.3803 -Volume = 10755.5907 -SHAKE stats (type/ave/delta) on step 2330000 - 2 0.956945 8.01595e-06 - 2 104.52 0.000628956 ----------------- Step 2330000 ----- CPU = 22197.9606 (sec) ---------------- -TotEng = -3278.4137 KinEng = 671.1378 Temp = 310.9845 -PotEng = -3949.5514 E_bond = 0.3874 E_angle = 3.4577 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9373 -E_coul = 27077.4321 E_long = -31749.7659 Press = 210.8414 -Volume = 10757.1809 -SHAKE stats (type/ave/delta) on step 2335000 - 2 0.957017 9.22393e-06 - 2 104.52 0.000987536 ----------------- Step 2335000 ----- CPU = 22246.8102 (sec) ---------------- -TotEng = -3274.0332 KinEng = 647.5252 Temp = 300.0432 -PotEng = -3921.5584 E_bond = 2.5374 E_angle = 2.0308 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1464 -E_coul = 27084.0510 E_long = -31749.3239 Press = -308.9288 -Volume = 11034.4656 -SHAKE stats (type/ave/delta) on step 2340000 - 2 0.957054 5.51876e-06 - 2 104.52 0.000518674 ----------------- Step 2340000 ----- CPU = 22295.0501 (sec) ---------------- -TotEng = -3354.8462 KinEng = 640.8249 Temp = 296.9385 -PotEng = -3995.6711 E_bond = 0.2377 E_angle = 1.7770 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7094 -E_coul = 26979.3791 E_long = -31749.7742 Press = 328.1134 -Volume = 10935.6076 -SHAKE stats (type/ave/delta) on step 2345000 - 2 0.957043 8.6266e-06 - 2 104.52 0.000832706 ----------------- Step 2345000 ----- CPU = 22343.0358 (sec) ---------------- -TotEng = -3288.0436 KinEng = 637.8744 Temp = 295.5713 -PotEng = -3925.9180 E_bond = 0.3780 E_angle = 1.8505 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0345 -E_coul = 27064.9599 E_long = -31752.1409 Press = 706.6197 -Volume = 10858.6183 -SHAKE stats (type/ave/delta) on step 2350000 - 2 0.957022 8.30878e-06 - 2 104.52 0.000528334 ----------------- Step 2350000 ----- CPU = 22391.6093 (sec) ---------------- -TotEng = -3264.9854 KinEng = 662.9225 Temp = 307.1779 -PotEng = -3927.9079 E_bond = 1.7998 E_angle = 1.0355 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.8637 -E_coul = 27101.6329 E_long = -31749.2398 Press = 91.6337 -Volume = 10746.2150 -SHAKE stats (type/ave/delta) on step 2355000 - 2 0.957014 6.75011e-06 - 2 104.52 0.000449236 ----------------- Step 2355000 ----- CPU = 22440.6399 (sec) ---------------- -TotEng = -3280.3785 KinEng = 684.4233 Temp = 317.1406 -PotEng = -3964.8018 E_bond = 0.5225 E_angle = 0.6336 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1348 -E_coul = 27052.8329 E_long = -31750.9256 Press = -56.1047 -Volume = 10839.9048 -SHAKE stats (type/ave/delta) on step 2360000 - 2 0.957053 4.62359e-06 - 2 104.52 0.000415855 ----------------- Step 2360000 ----- CPU = 22489.4453 (sec) ---------------- -TotEng = -3297.7462 KinEng = 636.2459 Temp = 294.8167 -PotEng = -3933.9921 E_bond = 0.9341 E_angle = 0.4095 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.1242 -E_coul = 27064.4852 E_long = -31749.9453 Press = 189.0864 -Volume = 10898.9556 -SHAKE stats (type/ave/delta) on step 2365000 - 2 0.957045 4.93353e-06 - 2 104.52 0.000454876 ----------------- Step 2365000 ----- CPU = 22537.6949 (sec) ---------------- -TotEng = -3380.9102 KinEng = 626.2392 Temp = 290.1800 -PotEng = -4007.1495 E_bond = 0.7184 E_angle = 1.7619 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.9444 -E_coul = 26919.9761 E_long = -31748.5502 Press = 1226.0160 -Volume = 10824.4859 -SHAKE stats (type/ave/delta) on step 2370000 - 2 0.956991 8.86343e-06 - 2 104.52 0.000555219 ----------------- Step 2370000 ----- CPU = 22586.0428 (sec) ---------------- -TotEng = -3312.6861 KinEng = 679.9614 Temp = 315.0731 -PotEng = -3992.6475 E_bond = 0.7010 E_angle = 2.5269 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.9619 -E_coul = 26990.8017 E_long = -31749.6390 Press = -122.4562 -Volume = 10985.8275 -SHAKE stats (type/ave/delta) on step 2375000 - 2 0.957002 8.92326e-06 - 2 104.52 0.000605333 ----------------- Step 2375000 ----- CPU = 22634.8656 (sec) ---------------- -TotEng = -3308.7274 KinEng = 650.6720 Temp = 301.5014 -PotEng = -3959.3994 E_bond = 1.6787 E_angle = 0.5555 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.0968 -E_coul = 27082.5411 E_long = -31750.2714 Press = -1241.2993 -Volume = 11272.1438 -SHAKE stats (type/ave/delta) on step 2380000 - 2 0.957073 8.94709e-06 - 2 104.52 0.000894749 ----------------- Step 2380000 ----- CPU = 22681.0536 (sec) ---------------- -TotEng = -3292.7829 KinEng = 665.0050 Temp = 308.1428 -PotEng = -3957.7879 E_bond = 0.6319 E_angle = 1.4076 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7779 -E_coul = 27063.3492 E_long = -31749.9544 Press = -621.1908 -Volume = 11068.2992 -SHAKE stats (type/ave/delta) on step 2385000 - 2 0.956988 4.33623e-06 - 2 104.52 0.000397163 ----------------- Step 2385000 ----- CPU = 22726.9895 (sec) ---------------- -TotEng = -3323.2581 KinEng = 639.5980 Temp = 296.3700 -PotEng = -3962.8561 E_bond = 0.3195 E_angle = 0.7349 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3681 -E_coul = 27034.5383 E_long = -31749.8169 Press = 492.1591 -Volume = 10726.6757 -SHAKE stats (type/ave/delta) on step 2390000 - 2 0.957023 5.16435e-06 - 2 104.52 0.000363741 ----------------- Step 2390000 ----- CPU = 22771.9470 (sec) ---------------- -TotEng = -3290.0734 KinEng = 636.2236 Temp = 294.8064 -PotEng = -3926.2970 E_bond = 0.5602 E_angle = 0.7283 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2075 -E_coul = 27098.9968 E_long = -31747.7898 Press = -292.1767 -Volume = 10942.2337 -SHAKE stats (type/ave/delta) on step 2395000 - 2 0.957026 7.72182e-06 - 2 104.52 0.00076305 ----------------- Step 2395000 ----- CPU = 22816.7307 (sec) ---------------- -TotEng = -3335.8984 KinEng = 617.3518 Temp = 286.0618 -PotEng = -3953.2501 E_bond = 0.2595 E_angle = 0.7678 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1853 -E_coul = 27066.3494 E_long = -31752.8122 Press = -376.6781 -Volume = 10969.1022 -SHAKE stats (type/ave/delta) on step 2400000 - 2 0.956989 4.48522e-06 - 2 104.52 0.000414509 ----------------- Step 2400000 ----- CPU = 22861.7804 (sec) ---------------- -TotEng = -3252.7709 KinEng = 649.5916 Temp = 301.0007 -PotEng = -3902.3625 E_bond = 0.3424 E_angle = 0.8732 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4885 -E_coul = 27137.6973 E_long = -31749.7639 Press = -228.3125 -Volume = 10940.2258 -SHAKE stats (type/ave/delta) on step 2405000 - 2 0.956971 4.48778e-06 - 2 104.52 0.000434366 ----------------- Step 2405000 ----- CPU = 22908.9293 (sec) ---------------- -TotEng = -3290.6329 KinEng = 616.9622 Temp = 285.8812 -PotEng = -3907.5950 E_bond = 0.2698 E_angle = 0.9534 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.0447 -E_coul = 27137.2980 E_long = -31748.1609 Press = -831.9729 -Volume = 11148.3676 -SHAKE stats (type/ave/delta) on step 2410000 - 2 0.956968 1.16773e-05 - 2 104.52 0.000878683 ----------------- Step 2410000 ----- CPU = 22955.8213 (sec) ---------------- -TotEng = -3222.4981 KinEng = 699.8631 Temp = 324.2950 -PotEng = -3922.3612 E_bond = 0.3079 E_angle = 0.7174 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.6893 -E_coul = 27127.1811 E_long = -31748.2569 Press = -616.4025 -Volume = 10846.2886 -SHAKE stats (type/ave/delta) on step 2415000 - 2 0.956973 9.39784e-06 - 2 104.52 0.000644122 ----------------- Step 2415000 ----- CPU = 23003.9696 (sec) ---------------- -TotEng = -3306.9717 KinEng = 645.2562 Temp = 298.9918 -PotEng = -3952.2279 E_bond = 0.5168 E_angle = 1.2420 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.5386 -E_coul = 27093.3872 E_long = -31749.9124 Press = -223.3787 -Volume = 10703.4174 -SHAKE stats (type/ave/delta) on step 2420000 - 2 0.957035 9.14256e-06 - 2 104.52 0.000639617 ----------------- Step 2420000 ----- CPU = 23052.3698 (sec) ---------------- -TotEng = -3311.4674 KinEng = 638.2788 Temp = 295.7587 -PotEng = -3949.7462 E_bond = 0.9927 E_angle = 0.6740 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.1686 -E_coul = 27091.2079 E_long = -31748.7894 Press = -541.6857 -Volume = 10961.4083 -SHAKE stats (type/ave/delta) on step 2425000 - 2 0.957026 8.73849e-06 - 2 104.52 0.000636041 ----------------- Step 2425000 ----- CPU = 23101.0891 (sec) ---------------- -TotEng = -3261.8238 KinEng = 670.8671 Temp = 310.8591 -PotEng = -3932.6909 E_bond = 0.2350 E_angle = 1.2087 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9213 -E_coul = 27117.0285 E_long = -31749.0843 Press = -1024.8874 -Volume = 11198.8713 -SHAKE stats (type/ave/delta) on step 2430000 - 2 0.956938 7.21057e-06 - 2 104.52 0.000497308 ----------------- Step 2430000 ----- CPU = 23149.1016 (sec) ---------------- -TotEng = -3337.7136 KinEng = 636.1301 Temp = 294.7631 -PotEng = -3973.8437 E_bond = 0.3447 E_angle = 0.9327 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6494 -E_coul = 27010.5660 E_long = -31752.3365 Press = 157.9080 -Volume = 11027.9594 -SHAKE stats (type/ave/delta) on step 2435000 - 2 0.957031 4.22645e-06 - 2 104.52 0.000460096 ----------------- Step 2435000 ----- CPU = 23196.3126 (sec) ---------------- -TotEng = -3325.8102 KinEng = 639.0030 Temp = 296.0943 -PotEng = -3964.8132 E_bond = 1.2497 E_angle = 1.7877 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.5183 -E_coul = 27091.4000 E_long = -31751.7689 Press = -1320.7226 -Volume = 10892.0877 -SHAKE stats (type/ave/delta) on step 2440000 - 2 0.957043 7.2278e-06 - 2 104.52 0.000553034 ----------------- Step 2440000 ----- CPU = 23244.7763 (sec) ---------------- -TotEng = -3285.9047 KinEng = 631.5154 Temp = 292.6248 -PotEng = -3917.4201 E_bond = 0.4492 E_angle = 0.8824 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5198 -E_coul = 27119.6236 E_long = -31751.8951 Press = -153.0633 -Volume = 10882.7436 -SHAKE stats (type/ave/delta) on step 2445000 - 2 0.956977 4.85279e-06 - 2 104.52 0.000495841 ----------------- Step 2445000 ----- CPU = 23293.3902 (sec) ---------------- -TotEng = -3309.0560 KinEng = 666.8189 Temp = 308.9833 -PotEng = -3975.8749 E_bond = 0.4073 E_angle = 0.5544 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2013 -E_coul = 27010.6720 E_long = -31751.7100 Press = 417.7118 -Volume = 10990.9047 -SHAKE stats (type/ave/delta) on step 2450000 - 2 0.956961 7.12788e-06 - 2 104.52 0.000591963 ----------------- Step 2450000 ----- CPU = 23341.3322 (sec) ---------------- -TotEng = -3307.5338 KinEng = 644.6466 Temp = 298.7093 -PotEng = -3952.1804 E_bond = 0.3326 E_angle = 0.5487 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7122 -E_coul = 27079.0101 E_long = -31746.7841 Press = -598.1241 -Volume = 11044.5523 -SHAKE stats (type/ave/delta) on step 2455000 - 2 0.957029 9.3557e-06 - 2 104.52 0.000878606 ----------------- Step 2455000 ----- CPU = 23389.0059 (sec) ---------------- -TotEng = -3287.6797 KinEng = 627.6508 Temp = 290.8340 -PotEng = -3915.3305 E_bond = 0.5272 E_angle = 1.1429 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4671 -E_coul = 27107.2300 E_long = -31750.6978 Press = 360.7939 -Volume = 10757.2486 -SHAKE stats (type/ave/delta) on step 2460000 - 2 0.956965 7.09362e-06 - 2 104.52 0.000582307 ----------------- Step 2460000 ----- CPU = 23436.7948 (sec) ---------------- -TotEng = -3252.5441 KinEng = 621.6115 Temp = 288.0356 -PotEng = -3874.1557 E_bond = 0.3811 E_angle = 0.5920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2625 -E_coul = 27169.5157 E_long = -31748.9069 Press = 3.7600 -Volume = 10905.6966 -SHAKE stats (type/ave/delta) on step 2465000 - 2 0.95702 1.14175e-05 - 2 104.52 0.00104548 ----------------- Step 2465000 ----- CPU = 23484.2163 (sec) ---------------- -TotEng = -3269.0892 KinEng = 647.6988 Temp = 300.1236 -PotEng = -3916.7880 E_bond = 0.3473 E_angle = 0.7781 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.8565 -E_coul = 27150.4617 E_long = -31748.2315 Press = -914.9083 -Volume = 10832.2209 -SHAKE stats (type/ave/delta) on step 2470000 - 2 0.957013 9.47494e-06 - 2 104.52 0.00113296 ----------------- Step 2470000 ----- CPU = 23532.9624 (sec) ---------------- -TotEng = -3271.8208 KinEng = 675.1550 Temp = 312.8460 -PotEng = -3946.9758 E_bond = 0.1228 E_angle = 0.2916 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0956 -E_coul = 27039.7862 E_long = -31750.2720 Press = 454.4339 -Volume = 10885.9897 -SHAKE stats (type/ave/delta) on step 2475000 - 2 0.956926 6.63633e-06 - 2 104.52 0.000800878 ----------------- Step 2475000 ----- CPU = 23581.8532 (sec) ---------------- -TotEng = -3300.9091 KinEng = 619.1975 Temp = 286.9170 -PotEng = -3920.1065 E_bond = 0.2241 E_angle = 0.8894 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0115 -E_coul = 27101.4821 E_long = -31749.7137 Press = 186.2021 -Volume = 10815.2244 -SHAKE stats (type/ave/delta) on step 2480000 - 2 0.95699 7.08005e-06 - 2 104.52 0.000602574 ----------------- Step 2480000 ----- CPU = 23630.9719 (sec) ---------------- -TotEng = -3285.8390 KinEng = 660.9036 Temp = 306.2424 -PotEng = -3946.7426 E_bond = 0.7742 E_angle = 1.3501 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.6028 -E_coul = 27130.9217 E_long = -31752.3914 Press = -1862.7304 -Volume = 11332.8434 -SHAKE stats (type/ave/delta) on step 2485000 - 2 0.956988 9.62542e-06 - 2 104.52 0.000858215 ----------------- Step 2485000 ----- CPU = 23678.9172 (sec) ---------------- -TotEng = -3241.3635 KinEng = 684.8946 Temp = 317.3590 -PotEng = -3926.2580 E_bond = 1.4585 E_angle = 1.3814 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6902 -E_coul = 27067.3595 E_long = -31749.1478 Press = -33.9387 -Volume = 11222.4102 -SHAKE stats (type/ave/delta) on step 2490000 - 2 0.957036 5.7971e-06 - 2 104.52 0.000365024 ----------------- Step 2490000 ----- CPU = 23726.6101 (sec) ---------------- -TotEng = -3282.9669 KinEng = 672.9889 Temp = 311.8423 -PotEng = -3955.9559 E_bond = 0.1371 E_angle = 1.2827 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2892 -E_coul = 27057.5679 E_long = -31748.2327 Press = -79.1517 -Volume = 10980.0508 -SHAKE stats (type/ave/delta) on step 2495000 - 2 0.957001 9.58475e-06 - 2 104.52 0.000949648 ----------------- Step 2495000 ----- CPU = 23773.5374 (sec) ---------------- -TotEng = -3263.4726 KinEng = 665.4927 Temp = 308.3688 -PotEng = -3928.9653 E_bond = 0.3093 E_angle = 0.9469 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6288 -E_coul = 27081.0375 E_long = -31747.8878 Press = 86.6812 -Volume = 11147.2974 -SHAKE stats (type/ave/delta) on step 2500000 - 2 0.957022 6.4808e-06 - 2 104.52 0.000410855 ----------------- Step 2500000 ----- CPU = 23820.9684 (sec) ---------------- -TotEng = -3314.3311 KinEng = 634.9193 Temp = 294.2020 -PotEng = -3949.2503 E_bond = 0.3017 E_angle = 1.4576 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7465 -E_coul = 27093.6027 E_long = -31751.3588 Press = -685.9212 -Volume = 10984.5641 -Loop time of 23821 on 6 procs for 2500000 steps with 1085 atoms +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 = 25.4408 (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 = 51.8226 (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 = 77.7651 (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 = 104.0961 (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 = 132.0957 (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 = 160.2072 (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 = 187.4874 (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 = 215.5526 (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 = 243.8722 (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 = 271.6803 (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 = 299.1284 (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 = 327.0442 (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 = 354.4628 (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 = 382.2722 (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 = 410.0365 (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 = 437.2628 (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 = 463.8241 (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 = 491.5715 (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 = 519.4277 (sec) ---------------- +TotEng = -3250.6153 KinEng = 674.2486 Temp = 312.4260 +PotEng = -3924.8639 E_bond = 2.2313 E_angle = 2.5476 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.1929 +E_coul = 27075.7615 E_long = -31696.5971 Press = -1047.3309 +Volume = 11021.2325 +adapt lambda = 0.95 q1 = -0.228 q2 = 0.057 +---------------- Step 100000 ----- CPU = 547.5663 (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 = 572.9530 (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 = 598.6049 (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 = 623.8725 (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 = 649.2234 (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 = 676.2757 (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 = 703.2051 (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 = 730.7493 (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 = 758.0836 (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 = 784.9298 (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 = 812.6966 (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 = 841.8073 (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 = 869.4406 (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 = 896.9685 (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 = 924.7679 (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 = 952.2967 (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 = 980.3220 (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 = 1008.2545 (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 = 1035.8899 (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 = 1064.3344 (sec) ---------------- +TotEng = -3303.5913 KinEng = 651.7036 Temp = 301.9793 +PotEng = -3955.2949 E_bond = 0.9622 E_angle = 1.6080 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.1812 +E_coul = 27002.9745 E_long = -31698.0207 Press = -77.9729 +Volume = 10938.5673 +adapt lambda = 0.9 q1 = -0.216 q2 = 0.054 +---------------- Step 200000 ----- CPU = 1092.0980 (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 = 1118.7269 (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 = 1145.3410 (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 = 1171.2488 (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 = 1196.9475 (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 = 1224.4074 (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 = 1252.3793 (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 = 1280.3457 (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 = 1308.1194 (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 = 1335.6720 (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 = 1363.3994 (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 = 1391.2236 (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 = 1418.6549 (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 = 1447.2601 (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 = 1474.8878 (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 = 1502.5311 (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 = 1529.7569 (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 = 1557.6251 (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 = 1585.3757 (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 = 1613.3228 (sec) ---------------- +TotEng = -3377.4388 KinEng = 619.0606 Temp = 286.8536 +PotEng = -3996.4995 E_bond = 1.1556 E_angle = 0.9323 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.9898 +E_coul = 26890.0203 E_long = -31698.5975 Press = 637.0729 +Volume = 10990.7460 +adapt lambda = 0.85 q1 = -0.204 q2 = 0.051 +---------------- Step 300000 ----- CPU = 1641.3221 (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 = 1667.0864 (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 = 1693.0801 (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 = 1719.2711 (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 = 1745.8371 (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 = 1773.3592 (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 = 1800.9166 (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 = 1828.5675 (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 = 1856.5233 (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 = 1884.1689 (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 = 1911.3253 (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 = 1938.6942 (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 = 1966.3241 (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 = 1994.1383 (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 = 2021.8186 (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 = 2049.5417 (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 = 2076.8518 (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 = 2104.0451 (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 = 2132.1608 (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 = 2159.7444 (sec) ---------------- +TotEng = -3288.1423 KinEng = 619.8162 Temp = 287.2037 +PotEng = -3907.9585 E_bond = 2.9513 E_angle = 1.6961 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.9020 +E_coul = 27071.3756 E_long = -31692.8835 Press = -276.9063 +Volume = 10876.5522 +adapt lambda = 0.8 q1 = -0.192 q2 = 0.048 +---------------- Step 400000 ----- CPU = 2187.4664 (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 = 2213.0981 (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 = 2239.5409 (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 = 2266.4735 (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 = 2292.4613 (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 = 2319.9421 (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 = 2347.6645 (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 = 2374.8937 (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 = 2402.4151 (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 = 2429.6588 (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 = 2456.8247 (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 = 2483.8325 (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 = 2511.5492 (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 = 2538.9473 (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 = 2565.9506 (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 = 2592.8315 (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 = 2619.9365 (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 = 2648.0096 (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 = 2675.3482 (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 = 2702.7772 (sec) ---------------- +TotEng = -3266.9552 KinEng = 661.7746 Temp = 306.6460 +PotEng = -3928.7298 E_bond = 0.3767 E_angle = 0.9780 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 643.3273 +E_coul = 27123.2672 E_long = -31696.6790 Press = -1257.9064 +Volume = 10841.1346 +adapt lambda = 0.75 q1 = -0.18 q2 = 0.045 +---------------- Step 500000 ----- CPU = 2729.9451 (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 = 2755.8403 (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 = 2782.1052 (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 = 2808.2906 (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 = 2834.4863 (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 = 2862.4607 (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 = 2890.3554 (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 = 2917.9871 (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 = 2945.9952 (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 = 2973.8656 (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 = 3001.7619 (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 = 3029.4430 (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 = 3057.1315 (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 = 3084.7562 (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 = 3112.3111 (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 = 3140.3899 (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 = 3168.6707 (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 = 3196.3595 (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 = 3224.6243 (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 = 3252.2606 (sec) ---------------- +TotEng = -3280.9159 KinEng = 639.0575 Temp = 296.1195 +PotEng = -3919.9734 E_bond = 1.7545 E_angle = 1.4886 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3494 +E_coul = 27018.6068 E_long = -31696.1726 Press = 74.1736 +Volume = 11077.7513 +adapt lambda = 0.7 q1 = -0.168 q2 = 0.042 +---------------- Step 600000 ----- CPU = 3279.9323 (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 = 3306.0532 (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 = 3331.6937 (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 = 3357.9812 (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 = 3383.9299 (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 = 3411.5133 (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 = 3438.9510 (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 = 3466.4381 (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 = 3494.4070 (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 = 3522.4685 (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 = 3550.9884 (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 = 3578.6801 (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 = 3606.4383 (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 = 3633.6268 (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 = 3660.6446 (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 = 3688.2130 (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 = 3715.8585 (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 = 3743.6048 (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 = 3771.1664 (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 = 3798.6658 (sec) ---------------- +TotEng = -3325.3946 KinEng = 651.2336 Temp = 301.7616 +PotEng = -3976.6283 E_bond = 2.3379 E_angle = 1.3880 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.5773 +E_coul = 26919.2253 E_long = -31698.1568 Press = 556.8012 +Volume = 11054.3589 +adapt lambda = 0.65 q1 = -0.156 q2 = 0.039 +---------------- Step 700000 ----- CPU = 3827.5275 (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 = 3853.2620 (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 = 3879.7637 (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 = 3906.1696 (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 = 3932.2439 (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 = 3959.7621 (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 = 3987.2730 (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 = 4014.7020 (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 = 4042.5414 (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 = 4070.0608 (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 = 4097.8234 (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 = 4126.9022 (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 = 4154.9972 (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 = 4182.5166 (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 = 4210.2043 (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 = 4238.2994 (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 = 4266.3344 (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 = 4293.6227 (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 = 4320.7232 (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 = 4348.4427 (sec) ---------------- +TotEng = -3281.0787 KinEng = 676.5769 Temp = 313.5049 +PotEng = -3957.6556 E_bond = 0.3541 E_angle = 1.7465 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7517 +E_coul = 27018.3164 E_long = -31694.8243 Press = -861.2890 +Volume = 11145.1045 +adapt lambda = 0.6 q1 = -0.144 q2 = 0.036 +---------------- Step 800000 ----- CPU = 4376.4608 (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 = 4402.5740 (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 = 4428.6215 (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 = 4453.8263 (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 = 4479.3923 (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 = 4507.8701 (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 = 4535.2695 (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 = 4562.9209 (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 = 4590.2735 (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 = 4617.9497 (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 = 4645.6248 (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 = 4673.6718 (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 = 4702.2790 (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 = 4730.7516 (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 = 4758.3143 (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 = 4786.0211 (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 = 4813.7984 (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 = 4841.6419 (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 = 4869.4787 (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 = 4897.1936 (sec) ---------------- +TotEng = -3226.5789 KinEng = 701.4012 Temp = 325.0077 +PotEng = -3927.9802 E_bond = 0.6393 E_angle = 2.4529 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4506 +E_coul = 26971.2703 E_long = -31694.7933 Press = 1386.0314 +Volume = 10977.0769 +adapt lambda = 0.55 q1 = -0.132 q2 = 0.033 +---------------- Step 900000 ----- CPU = 4924.9851 (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 = 4951.1405 (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 = 4977.3868 (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 = 5003.6379 (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 = 5030.2779 (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 = 5058.0896 (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 = 5085.5775 (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 = 5113.2056 (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 = 5140.6220 (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 = 5167.7945 (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 = 5195.1602 (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 = 5223.2327 (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 = 5251.2350 (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 = 5278.8982 (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 = 5306.9641 (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 = 5336.1252 (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 = 5363.9663 (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 = 5391.3874 (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 = 5418.8590 (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 = 5447.2089 (sec) ---------------- +TotEng = -3273.5222 KinEng = 683.8635 Temp = 316.8812 +PotEng = -3957.3857 E_bond = 0.2469 E_angle = 1.6182 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.2079 +E_coul = 27046.9720 E_long = -31695.4306 Press = -895.9458 +Volume = 10866.9412 +adapt lambda = 0.5 q1 = -0.12 q2 = 0.03 +---------------- Step 1000000 ----- CPU = 5475.0357 (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 = 5501.2983 (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 = 5527.3598 (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 = 5553.4994 (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 = 5579.6367 (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 = 5606.9681 (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 = 5634.9931 (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 = 5663.4292 (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 = 5691.1104 (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 = 5719.0048 (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 = 5746.8117 (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 = 5774.7581 (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 = 5802.5355 (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 = 5830.6772 (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 = 5858.3096 (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 = 5886.4859 (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 = 5914.3516 (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 = 5942.4669 (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 = 5970.4513 (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 = 5998.9753 (sec) ---------------- +TotEng = -3320.1810 KinEng = 651.6197 Temp = 301.9405 +PotEng = -3971.8008 E_bond = 0.6051 E_angle = 0.6326 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2304 +E_coul = 26994.8722 E_long = -31696.1411 Press = -657.7104 +Volume = 11126.0712 +adapt lambda = 0.45 q1 = -0.108 q2 = 0.027 +---------------- Step 1100000 ----- CPU = 6026.9369 (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 = 6052.8205 (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 = 6078.6139 (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 = 6105.0843 (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 = 6130.9779 (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 = 6159.2767 (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 = 6187.1317 (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 = 6214.9906 (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 = 6243.1339 (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 = 6270.3575 (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 = 6298.0812 (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 = 6326.0671 (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 = 6353.2267 (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 = 6380.5794 (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 = 6407.7613 (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 = 6435.3098 (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 = 6463.0777 (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 = 6490.5265 (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 = 6518.3518 (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 = 6546.8653 (sec) ---------------- +TotEng = -3337.9707 KinEng = 616.0344 Temp = 285.4513 +PotEng = -3954.0051 E_bond = 1.4417 E_angle = 1.7868 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.1733 +E_coul = 27026.4716 E_long = -31695.8785 Press = -1032.0712 +Volume = 11187.4679 +adapt lambda = 0.4 q1 = -0.096 q2 = 0.024 +---------------- Step 1200000 ----- CPU = 6574.3225 (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 = 6600.2316 (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 = 6626.1756 (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 = 6652.3257 (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 = 6677.9913 (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 = 6705.6940 (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 = 6733.7358 (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 = 6762.0534 (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 = 6789.4510 (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 = 6817.2414 (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 = 6845.1956 (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 = 6872.9226 (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 = 6900.7106 (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 = 6927.5873 (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 = 6955.6294 (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 = 6982.9657 (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 = 7010.7974 (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 = 7038.5295 (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 = 7066.3579 (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 = 7094.2387 (sec) ---------------- +TotEng = -3322.5074 KinEng = 649.9036 Temp = 301.1453 +PotEng = -3972.4109 E_bond = 1.7822 E_angle = 0.8483 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6467 +E_coul = 26995.3411 E_long = -31694.0293 Press = -195.1350 +Volume = 10796.9469 +adapt lambda = 0.35 q1 = -0.084 q2 = 0.021 +---------------- Step 1300000 ----- CPU = 7122.2193 (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 = 7148.7658 (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 = 7174.7211 (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 = 7200.8590 (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 = 7226.5615 (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 = 7254.6755 (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 = 7281.7013 (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 = 7309.3226 (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 = 7337.2402 (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 = 7365.4170 (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 = 7393.2434 (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 = 7420.9652 (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 = 7448.7954 (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 = 7476.4466 (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 = 7504.5331 (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 = 7532.4040 (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 = 7559.5776 (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 = 7587.3319 (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 = 7615.3779 (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 = 7642.8790 (sec) ---------------- +TotEng = -3344.0018 KinEng = 631.3999 Temp = 292.5713 +PotEng = -3975.4018 E_bond = 1.5276 E_angle = 1.8097 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9535 +E_coul = 26969.1757 E_long = -31693.8683 Press = -171.8782 +Volume = 10997.6565 +adapt lambda = 0.3 q1 = -0.072 q2 = 0.018 +---------------- Step 1400000 ----- CPU = 7670.1682 (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 = 7696.6330 (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 = 7723.1708 (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 = 7750.0887 (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 = 7775.9294 (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 = 7803.7131 (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 = 7831.0313 (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 = 7858.5298 (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 = 7885.9484 (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 = 7913.4716 (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 = 7941.4362 (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 = 7969.2423 (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 = 7997.1007 (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 = 8025.3750 (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 = 8052.6386 (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 = 8081.0420 (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 = 8108.6920 (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 = 8136.2231 (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 = 8163.5064 (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 = 8191.5422 (sec) ---------------- +TotEng = -3262.9741 KinEng = 655.6830 Temp = 303.8233 +PotEng = -3918.6571 E_bond = 0.1459 E_angle = 1.3941 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.6193 +E_coul = 27068.3139 E_long = -31695.1303 Press = 33.0993 +Volume = 10708.9018 +adapt lambda = 0.25 q1 = -0.06 q2 = 0.015 +---------------- Step 1500000 ----- CPU = 8219.5086 (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 = 8245.2223 (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 = 8271.5047 (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 = 8297.7718 (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 = 8324.4189 (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 = 8352.1226 (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 = 8379.9481 (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 = 8407.3010 (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 = 8435.2843 (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 = 8463.0314 (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 = 8490.6722 (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 = 8518.0298 (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 = 8545.3898 (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 = 8573.7873 (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 = 8601.9332 (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 = 8629.9949 (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 = 8657.7427 (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 = 8685.5150 (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 = 8713.4942 (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 = 8741.1700 (sec) ---------------- +TotEng = -3300.2658 KinEng = 669.5008 Temp = 310.2260 +PotEng = -3969.7666 E_bond = 0.9152 E_angle = 1.4235 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8281 +E_coul = 26957.9340 E_long = -31695.8674 Press = -155.2841 +Volume = 11220.2433 +adapt lambda = 0.2 q1 = -0.048 q2 = 0.012 +---------------- Step 1600000 ----- CPU = 8768.9048 (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 = 8794.8084 (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 = 8820.8215 (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 = 8846.6554 (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 = 8873.1959 (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 = 8900.7353 (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 = 8929.0921 (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 = 8956.8098 (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 = 8984.8581 (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 = 9013.3469 (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 = 9041.2342 (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 = 9069.1331 (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 = 9097.1683 (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 = 9125.2500 (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 = 9153.2414 (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 = 9181.0172 (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 = 9208.7104 (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 = 9236.9312 (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 = 9264.4585 (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 = 9292.2492 (sec) ---------------- +TotEng = -3300.2155 KinEng = 659.4407 Temp = 305.5645 +PotEng = -3959.6563 E_bond = 0.4229 E_angle = 0.7112 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2457 +E_coul = 26968.9555 E_long = -31692.9916 Press = 332.6153 +Volume = 10907.4769 +adapt lambda = 0.15 q1 = -0.036 q2 = 0.009 +---------------- Step 1700000 ----- CPU = 9319.8595 (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 = 9345.8770 (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 = 9371.5589 (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 = 9397.6757 (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 = 9423.3273 (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 = 9450.3480 (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 = 9478.0708 (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 = 9506.0854 (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 = 9534.5596 (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 = 9562.8887 (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 = 9591.0147 (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 = 9619.2749 (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 = 9647.5406 (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 = 9675.0456 (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 = 9702.4806 (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 = 9730.5615 (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 = 9758.3946 (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 = 9785.8435 (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 = 9813.4324 (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 = 9841.3835 (sec) ---------------- +TotEng = -3391.3031 KinEng = 611.0670 Temp = 283.1496 +PotEng = -4002.3701 E_bond = 0.6882 E_angle = 0.7071 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3859 +E_coul = 26915.5976 E_long = -31696.7489 Press = -18.1320 +Volume = 10980.6649 +adapt lambda = 0.1 q1 = -0.024 q2 = 0.006 +---------------- Step 1800000 ----- CPU = 9869.1712 (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 = 9895.1349 (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 = 9921.1006 (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 = 9946.5370 (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 = 9972.6725 (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 = 10000.8591 (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 = 10028.6796 (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 = 10057.4080 (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 = 10085.3858 (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 = 10113.2220 (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 = 10141.8617 (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 = 10169.6799 (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 = 10197.3744 (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 = 10224.9177 (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 = 10252.6168 (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 = 10280.9454 (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 = 10308.6905 (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 = 10336.2586 (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 = 10363.9760 (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 = 10391.5578 (sec) ---------------- +TotEng = -3284.5734 KinEng = 634.4834 Temp = 294.0000 +PotEng = -3919.0567 E_bond = 1.8230 E_angle = 1.3661 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.4416 +E_coul = 27056.8328 E_long = -31693.5202 Press = -189.8063 +Volume = 10836.1757 +adapt lambda = 0.05 q1 = -0.012 q2 = 0.003 +---------------- Step 1900000 ----- CPU = 10419.4377 (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 = 10446.2270 (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 = 10472.4013 (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 = 10498.6277 (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 = 10524.7803 (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 = 10552.3627 (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 = 10580.2217 (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 = 10608.4143 (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 = 10636.8649 (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 = 10664.8018 (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 = 10692.8209 (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 = 10720.4004 (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 = 10748.8661 (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 = 10776.4155 (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 = 10804.6197 (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 = 10832.4512 (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 = 10860.5368 (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 = 10888.3702 (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 = 10916.1589 (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 = 10944.4763 (sec) ---------------- +TotEng = -3313.8312 KinEng = 621.9261 Temp = 288.1814 +PotEng = -3935.7573 E_bond = 0.5607 E_angle = 0.7331 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.6502 +E_coul = 26961.7293 E_long = -31695.4306 Press = 1233.2052 +Volume = 10833.6584 +adapt lambda = 0 q1 = -0 q2 = 0 +---------------- Step 2000000 ----- CPU = 10972.0886 (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 10972.1 on 12 procs (12 MPI x 1 OpenMP) for 2000000 steps with 1085 atoms -Pair time (%) = 17822.8 (74.8198) -Bond time (%) = 2.7878 (0.0117031) -Kspce time (%) = 2773.31 (11.6423) -Neigh time (%) = 656.559 (2.75622) -Comm time (%) = 879.284 (3.69122) -Outpt time (%) = 0.0964928 (0.000405075) -Other time (%) = 1686.13 (7.07836) +Pair time (%) = 7363.91 (67.1149) +Bond time (%) = 1.50831 (0.0137468) +Kspce time (%) = 1809.33 (16.4903) +Neigh time (%) = 139.224 (1.2689) +Comm time (%) = 637.134 (5.80686) +Outpt time (%) = 0.0589488 (0.000537262) +Other time (%) = 1020.92 (9.30471) -Nlocal: 180.833 ave 188 max 172 min -Histogram: 1 0 0 2 0 0 1 0 0 2 -Nghost: 5053.83 ave 5092 max 5026 min -Histogram: 1 2 0 1 0 0 0 1 0 1 -Neighs: 68653.7 ave 72070 max 65812 min -Histogram: 1 0 1 1 0 1 1 0 0 1 +Nlocal: 90.4167 ave 104 max 78 min +Histogram: 1 1 0 2 3 2 0 2 0 1 +Nghost: 3967.25 ave 4032 max 3903 min +Histogram: 2 1 0 3 0 0 1 2 2 1 +Neighs: 35076 ave 40309 max 29087 min +Histogram: 1 0 1 1 5 0 0 1 1 2 -Total # of neighbors = 411922 -Ave neighs/atom = 379.652 +Total # of neighbors = 420912 +Ave neighs/atom = 387.937 Ave special neighs/atom = 2.00922 -Neighbor list builds = 198252 -Dangerous builds = 23287 +Neighbor list builds = 80745 +Dangerous builds = 0 # write_restart restart.*.lmp write_data data.*.lmp PPPM initialization ... - G vector (1/distance) = 0.285652 + extracting TIP4P info from pair style + G vector (1/distance) = 0.286206 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.014586 - estimated relative force accuracy = 4.39253e-05 + estimated absolute RMS force accuracy = 0.0142783 + estimated relative force accuracy = 4.29986e-05 using double precision FFTs - 3d grid and FFT values/proc = 3696 675 + 3d grid and FFT values/proc = 2352 450 diff --git a/examples/USER/fep/CH4hyd/fep01/fep01.lmp b/examples/USER/fep/CH4hyd/fep01/fep01.lmp index 2edca5e67f..7591fc042a 100644 --- a/examples/USER/fep/CH4hyd/fep01/fep01.lmp +++ b/examples/USER/fep/CH4hyd/fep01/fep01.lmp @@ -1,22 +1,22 @@ -# Time-averaged data for fix fFEP -# TimeStep c_cFEP[1] c_cFEP[2] -125000 0.0806308 0.881044 -250000 0.251798 0.66945 -375000 0.448135 0.502774 -500000 0.670275 0.384034 -625000 0.873864 0.343148 -750000 0.689533 0.484145 -875000 0.474153 0.600305 -1000000 0.303566 0.740249 -1125000 0.165693 0.855143 -1250000 0.130949 0.88524 -1375000 0.0518948 0.976114 -1500000 0.0283335 1.0025 -1625000 -0.000790228 1.04259 -1750000 -0.0263791 1.0736 -1875000 -0.0587947 1.12568 -2000000 -0.0764999 1.15472 -2125000 -0.091264 1.17869 -2250000 -0.11294 1.21778 -2375000 -0.130721 1.25162 -2500000 -0.151808 1.29392 +# 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 21b41f6219..6379e9a58d 100644 --- a/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp +++ b/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp @@ -30,51 +30,54 @@ pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # C4H Hw pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 0.0 # H Ow pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # H Hw -variable nsteps equal 2500000 -variable nprint equal ${nsteps}/500 -variable ndump equal ${nsteps}/100 +variable TK equal 300.0 +variable PBAR equal 1.0 -variable temp equal 300.0 -variable press equal 1.0 - -fix fSHAKE all shake 0.0001 20 ${nprint} b 2 a 2 +fix SHAKE all shake 0.0001 20 0 b 2 a 2 neighbor 2.0 bin -timestep 2.0 +timestep 1.0 -velocity all create ${temp} 12345 +velocity all create ${TK} 12345 thermo_style multi -thermo ${nprint} +thermo 5000 -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 1000 +fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000 -run 250000 +set type 1*2 charge 0.0 +run 100000 reset_timestep 0 variable lambda equal ramp(0.0,1.0) +variable q1 equal -0.24*v_lambda +variable q2 equal 0.06*v_lambda -fix fADAPT all adapt/fep 125000 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda after yes +fix ADAPT all adapt/fep 100000 & + pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda & + atom charge 1 v_q1 & + atom charge 2 v_q2 & + after yes + +fix PRINT all print 100000 "adapt lambda = ${lambda} q1 = ${q1} q2 = ${q2}" variable dlambda equal 0.05 +variable dq1 equal -0.24*v_dlambda +variable dq2 equal 0.06*v_dlambda -compute cFEP all fep ${temp} pair lj/cut/tip4p/long/soft lambda 1*2 3*4 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 -fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep01.lmp +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep01.lmp -# compute cRDF all rdf 100 3 3 3 4 4 4 -# fix fRDF all ave/time 2000 500 ${nsteps} c_cRDF file rdf.lammps mode vector +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 -group owater type 3 -compute cMSD owater msd -fix fMSD owater ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C H O H - -run ${nsteps} +run 2000000 # write_restart restart.*.lmp write_data data.*.lmp diff --git a/examples/USER/fep/CH4hyd/fep01/log.lammps b/examples/USER/fep/CH4hyd/fep01/log.lammps index aa2a32449b..c147d1aaad 100644 --- a/examples/USER/fep/CH4hyd/fep01/log.lammps +++ b/examples/USER/fep/CH4hyd/fep01/log.lammps @@ -1,4 +1,6 @@ -LAMMPS (12 Apr 2014) +LAMMPS (21 Jan 2015) +WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:89) + using 1 OpenMP thread(s) per MPI task # created by fftool print "Methane in TIP4P water" @@ -14,7 +16,7 @@ special_bonds lj/coul 0.0 0.0 0.5 read_data data.lmp orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 1 by 2 by 3 MPI processor grid + 2 by 2 by 3 MPI processor grid reading atoms ... 1085 atoms scanning bonds ... @@ -46,17 +48,10 @@ pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # C4H Hw pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 0.0 # H Ow pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # H Hw -variable nsteps equal 2500000 -variable nprint equal ${nsteps}/500 -variable nprint equal 2500000/500 -variable ndump equal ${nsteps}/100 -variable ndump equal 2500000/100 +variable TK equal 300.0 +variable PBAR equal 1.0 -variable temp equal 300.0 -variable press equal 1.0 - -fix fSHAKE all shake 0.0001 20 ${nprint} b 2 a 2 -fix fSHAKE all shake 0.0001 20 5000 b 2 a 2 +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 @@ -64,5093 +59,2678 @@ fix fSHAKE all shake 0.0001 20 5000 b 2 a 2 neighbor 2.0 bin -timestep 2.0 +timestep 1.0 -velocity all create ${temp} 12345 +velocity all create ${TK} 12345 velocity all create 300 12345 thermo_style multi -thermo ${nprint} thermo 5000 -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 1000 -fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 1000 -fix fNPT all npt temp 300 300 100 iso ${press} ${press} 1000 -fix fNPT all npt temp 300 300 100 iso 1 ${press} 1000 -fix fNPT all npt temp 300 300 100 iso 1 1 1000 +fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000 +fix TPSTAT all npt temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 1000 +fix TPSTAT all npt temp 300 300 100 iso ${PBAR} ${PBAR} 1000 +fix TPSTAT all npt temp 300 300 100 iso 1 ${PBAR} 1000 +fix TPSTAT all npt temp 300 300 100 iso 1 1 1000 -run 250000 +set type 1*2 charge 0.0 + 5 settings made for charge + +run 100000 PPPM initialization ... + extracting TIP4P info from pair style G vector (1/distance) = 0.270215 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0258727 - estimated relative force accuracy = 7.7915e-05 + estimated absolute RMS force accuracy = 0.0258696 + estimated relative force accuracy = 7.79055e-05 using double precision FFTs - 3d grid and FFT values/proc = 3696 675 -SHAKE stats (type/ave/delta) on step 0 - 2 0.9572 1.71599e-05 - 2 104.52 0.00161974 -Memory usage per processor = 5.49587 Mbytes + 3d grid and FFT values/proc = 2352 450 +Memory usage per processor = 8.39864 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = 548.4796 KinEng = 647.4319 Temp = 300.0000 -PotEng = -98.9523 E_bond = 0.0000 E_angle = 0.1685 +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 = 29920.5812 E_long = -29816.5343 Press = 1377.9650 +E_coul = 29916.9431 E_long = -29812.8842 Press = 44.8021 Volume = 19438.0383 -SHAKE stats (type/ave/delta) on step 5000 - 2 0.956968 4.77628e-06 - 2 104.52 0.000366538 ----------------- Step 5000 ----- CPU = 42.1518 (sec) ---------------- -TotEng = -3261.6530 KinEng = 675.4307 Temp = 312.9738 -PotEng = -3937.0837 E_bond = 0.0236 E_angle = 0.3781 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.8532 -E_coul = 25375.4347 E_long = -30014.7734 Press = -888.2693 -Volume = 11066.8588 -SHAKE stats (type/ave/delta) on step 10000 - 2 0.957012 1.18919e-05 - 2 104.52 0.00072573 ----------------- Step 10000 ----- CPU = 88.2198 (sec) ---------------- -TotEng = -3350.2405 KinEng = 632.1568 Temp = 292.9220 -PotEng = -3982.3973 E_bond = 0.1222 E_angle = 0.2802 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9283 -E_coul = 25235.0410 E_long = -30015.7690 Press = 860.1290 -Volume = 10823.1490 -SHAKE stats (type/ave/delta) on step 15000 - 2 0.957028 5.94589e-06 - 2 104.52 0.000452914 ----------------- Step 15000 ----- CPU = 133.8343 (sec) ---------------- -TotEng = -3253.3514 KinEng = 658.5546 Temp = 305.1539 -PotEng = -3911.9059 E_bond = 0.1628 E_angle = 0.2740 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8094 -E_coul = 25338.6631 E_long = -30013.8153 Press = 965.2953 -Volume = 10852.2681 -SHAKE stats (type/ave/delta) on step 20000 - 2 0.95701 7.89244e-06 - 2 104.52 0.000606133 ----------------- Step 20000 ----- CPU = 180.0516 (sec) ---------------- -TotEng = -3335.3868 KinEng = 640.8566 Temp = 296.9532 -PotEng = -3976.2434 E_bond = 0.1646 E_angle = 0.3530 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.3216 -E_coul = 25251.4611 E_long = -30016.5438 Press = 991.0030 -Volume = 10827.2117 -SHAKE stats (type/ave/delta) on step 25000 - 2 0.956982 4.95943e-06 - 2 104.52 0.000416774 ----------------- Step 25000 ----- CPU = 225.7045 (sec) ---------------- -TotEng = -3285.7314 KinEng = 646.3870 Temp = 299.5158 -PotEng = -3932.1184 E_bond = 0.0967 E_angle = 0.4742 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4949 -E_coul = 25343.9098 E_long = -30015.0940 Press = 241.6040 -Volume = 10872.6141 -SHAKE stats (type/ave/delta) on step 30000 - 2 0.957056 5.61182e-06 - 2 104.52 0.000408936 ----------------- Step 30000 ----- CPU = 271.2834 (sec) ---------------- -TotEng = -3318.8395 KinEng = 648.4176 Temp = 300.4567 -PotEng = -3967.2570 E_bond = 0.1351 E_angle = 0.5602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8163 -E_coul = 25324.0564 E_long = -30017.8250 Press = -265.2656 -Volume = 10781.4914 -SHAKE stats (type/ave/delta) on step 35000 - 2 0.956985 8.2853e-06 - 2 104.52 0.000556762 ----------------- Step 35000 ----- CPU = 317.2246 (sec) ---------------- -TotEng = -3299.5940 KinEng = 660.3016 Temp = 305.9634 -PotEng = -3959.8956 E_bond = 0.3736 E_angle = 1.7534 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1063 -E_coul = 25324.1309 E_long = -30015.2598 Press = -158.5254 -Volume = 10876.2249 -SHAKE stats (type/ave/delta) on step 40000 - 2 0.957031 6.43591e-06 - 2 104.52 0.000614817 ----------------- Step 40000 ----- CPU = 363.1957 (sec) ---------------- -TotEng = -3299.9588 KinEng = 667.8986 Temp = 309.4836 -PotEng = -3967.8574 E_bond = 1.4133 E_angle = 2.0654 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4264 -E_coul = 25295.6354 E_long = -30016.3980 Press = 589.5396 -Volume = 10735.8951 -SHAKE stats (type/ave/delta) on step 45000 - 2 0.956983 6.58241e-06 - 2 104.52 0.000493721 ----------------- Step 45000 ----- CPU = 409.6627 (sec) ---------------- -TotEng = -3254.7978 KinEng = 649.1467 Temp = 300.7946 -PotEng = -3903.9444 E_bond = 0.1729 E_angle = 3.7133 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.7228 -E_coul = 25407.0641 E_long = -30015.6174 Press = -714.6113 -Volume = 11080.9641 -SHAKE stats (type/ave/delta) on step 50000 - 2 0.956917 7.18125e-06 - 2 104.52 0.000555664 ----------------- Step 50000 ----- CPU = 455.8146 (sec) ---------------- -TotEng = -3219.8680 KinEng = 652.5554 Temp = 302.3740 -PotEng = -3872.4234 E_bond = 0.7415 E_angle = 3.6026 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7208 -E_coul = 25451.5357 E_long = -30014.0240 Press = -283.5741 -Volume = 11062.7961 -SHAKE stats (type/ave/delta) on step 55000 - 2 0.95703 8.65925e-06 - 2 104.52 0.000682672 ----------------- Step 55000 ----- CPU = 502.5687 (sec) ---------------- -TotEng = -3241.4708 KinEng = 656.6128 Temp = 304.2541 -PotEng = -3898.0836 E_bond = 0.1563 E_angle = 2.9743 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.7689 -E_coul = 25444.1233 E_long = -30013.1064 Press = -847.7078 -Volume = 10862.9815 -SHAKE stats (type/ave/delta) on step 60000 - 2 0.957024 6.999e-06 - 2 104.52 0.000467865 ----------------- Step 60000 ----- CPU = 547.6761 (sec) ---------------- -TotEng = -3323.3213 KinEng = 657.6342 Temp = 304.7274 -PotEng = -3980.9555 E_bond = 0.1265 E_angle = 1.3334 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3079 -E_coul = 25304.1427 E_long = -30015.8659 Press = -382.3928 -Volume = 10833.4955 -SHAKE stats (type/ave/delta) on step 65000 - 2 0.957017 6.16431e-06 - 2 104.52 0.000698347 ----------------- Step 65000 ----- CPU = 594.0854 (sec) ---------------- -TotEng = -3269.5237 KinEng = 652.6305 Temp = 302.4089 -PotEng = -3922.1543 E_bond = 0.5510 E_angle = 2.3685 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 650.1288 -E_coul = 25437.7283 E_long = -30012.9309 Press = -1838.8479 -Volume = 11019.4740 -SHAKE stats (type/ave/delta) on step 70000 - 2 0.956962 8.47486e-06 - 2 104.52 0.00072569 ----------------- Step 70000 ----- CPU = 640.7091 (sec) ---------------- -TotEng = -3250.4962 KinEng = 679.0148 Temp = 314.6345 -PotEng = -3929.5110 E_bond = 0.6351 E_angle = 2.1948 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9926 -E_coul = 25342.1330 E_long = -30016.4665 Press = 127.8404 -Volume = 10892.6747 -SHAKE stats (type/ave/delta) on step 75000 - 2 0.956984 5.3197e-06 - 2 104.52 0.000491953 ----------------- Step 75000 ----- CPU = 687.2848 (sec) ---------------- -TotEng = -3245.1295 KinEng = 647.0642 Temp = 299.8296 -PotEng = -3892.1938 E_bond = 0.9918 E_angle = 2.0617 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2054 -E_coul = 25344.9247 E_long = -30015.3773 Press = 749.8880 -Volume = 11036.5014 -SHAKE stats (type/ave/delta) on step 80000 - 2 0.956989 1.10749e-05 - 2 104.52 0.00095038 ----------------- Step 80000 ----- CPU = 733.5927 (sec) ---------------- -TotEng = -3277.7092 KinEng = 659.0808 Temp = 305.3977 -PotEng = -3936.7900 E_bond = 0.0622 E_angle = 1.2634 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1695 -E_coul = 25324.8367 E_long = -30016.1219 Press = 690.7946 -Volume = 10661.6681 -SHAKE stats (type/ave/delta) on step 85000 - 2 0.95696 1.4632e-05 - 2 104.52 0.0014576 ----------------- Step 85000 ----- CPU = 779.3722 (sec) ---------------- -TotEng = -3350.1970 KinEng = 644.9031 Temp = 298.8282 -PotEng = -3995.1001 E_bond = 0.2619 E_angle = 1.7342 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6592 -E_coul = 25291.9437 E_long = -30015.6990 Press = -603.0925 -Volume = 10883.9729 -SHAKE stats (type/ave/delta) on step 90000 - 2 0.957015 9.01738e-06 - 2 104.52 0.000584204 ----------------- Step 90000 ----- CPU = 825.4639 (sec) ---------------- -TotEng = -3250.1864 KinEng = 667.9152 Temp = 309.4913 -PotEng = -3918.1017 E_bond = 0.6827 E_angle = 1.8989 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9144 -E_coul = 25359.0232 E_long = -30013.6208 Press = -22.5886 -Volume = 10875.0529 -SHAKE stats (type/ave/delta) on step 95000 - 2 0.956966 4.45216e-06 - 2 104.52 0.000468467 ----------------- Step 95000 ----- CPU = 871.9788 (sec) ---------------- -TotEng = -3226.5749 KinEng = 686.4924 Temp = 318.0994 -PotEng = -3913.0673 E_bond = 0.4594 E_angle = 2.3576 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.7521 -E_coul = 25394.0058 E_long = -30017.6422 Press = -590.0308 -Volume = 11164.9080 -SHAKE stats (type/ave/delta) on step 100000 - 2 0.956965 3.84316e-06 - 2 104.52 0.000419589 ----------------- Step 100000 ----- CPU = 917.8287 (sec) ---------------- -TotEng = -3299.4886 KinEng = 661.1259 Temp = 306.3454 -PotEng = -3960.6145 E_bond = 0.2970 E_angle = 0.7014 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5829 -E_coul = 25335.0081 E_long = -30014.2040 Press = -590.0463 -Volume = 10966.0304 -SHAKE stats (type/ave/delta) on step 105000 - 2 0.957028 7.13879e-06 - 2 104.52 0.000586686 ----------------- Step 105000 ----- CPU = 962.8296 (sec) ---------------- -TotEng = -3289.9948 KinEng = 651.9836 Temp = 302.1091 -PotEng = -3941.9784 E_bond = 0.2471 E_angle = 1.3715 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.8860 -E_coul = 25369.5967 E_long = -30014.0797 Press = -995.6877 -Volume = 11013.3668 -SHAKE stats (type/ave/delta) on step 110000 - 2 0.956939 1.04553e-05 - 2 104.52 0.000977278 ----------------- Step 110000 ----- CPU = 1008.9450 (sec) ---------------- -TotEng = -3276.5970 KinEng = 618.5929 Temp = 286.6369 -PotEng = -3895.1899 E_bond = 0.5222 E_angle = 1.5001 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.2747 -E_coul = 25446.0002 E_long = -30012.4870 Press = -1065.9462 -Volume = 10924.4868 -SHAKE stats (type/ave/delta) on step 115000 - 2 0.957031 6.35306e-06 - 2 104.52 0.000479819 ----------------- Step 115000 ----- CPU = 1055.6698 (sec) ---------------- -TotEng = -3248.7233 KinEng = 697.8955 Temp = 323.3833 -PotEng = -3946.6188 E_bond = 0.3911 E_angle = 1.4356 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6401 -E_coul = 25354.7831 E_long = -30015.8687 Press = -529.9856 -Volume = 10997.6645 -SHAKE stats (type/ave/delta) on step 120000 - 2 0.957048 9.35823e-06 - 2 104.52 0.000786696 ----------------- Step 120000 ----- CPU = 1101.3677 (sec) ---------------- -TotEng = -3261.9928 KinEng = 660.3334 Temp = 305.9781 -PotEng = -3922.3262 E_bond = 0.2038 E_angle = 3.0592 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5641 -E_coul = 25346.7929 E_long = -30013.9463 Press = 366.9393 -Volume = 10792.0763 -SHAKE stats (type/ave/delta) on step 125000 - 2 0.95703 7.14548e-06 - 2 104.52 0.00059386 ----------------- Step 125000 ----- CPU = 1147.2581 (sec) ---------------- -TotEng = -3210.8530 KinEng = 637.6372 Temp = 295.4614 -PotEng = -3848.4902 E_bond = 0.2314 E_angle = 0.9520 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7914 -E_coul = 25481.9392 E_long = -30015.4041 Press = -753.9689 -Volume = 11195.2292 -SHAKE stats (type/ave/delta) on step 130000 - 2 0.956987 9.4431e-06 - 2 104.52 0.00107295 ----------------- Step 130000 ----- CPU = 1194.3133 (sec) ---------------- -TotEng = -3237.1189 KinEng = 656.3368 Temp = 304.1262 -PotEng = -3893.4557 E_bond = 0.2412 E_angle = 1.0955 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 658.1563 -E_coul = 25458.0023 E_long = -30010.9510 Press = -1170.2654 -Volume = 11004.7570 -SHAKE stats (type/ave/delta) on step 135000 - 2 0.95709 1.22165e-05 - 2 104.52 0.000883651 ----------------- Step 135000 ----- CPU = 1240.1596 (sec) ---------------- -TotEng = -3336.2683 KinEng = 658.5569 Temp = 305.1549 -PotEng = -3994.8251 E_bond = 0.3943 E_angle = 2.3077 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5759 -E_coul = 25258.9883 E_long = -30014.0914 Press = -110.7044 -Volume = 10907.1110 -SHAKE stats (type/ave/delta) on step 140000 - 2 0.956975 4.83107e-06 - 2 104.52 0.000488248 ----------------- Step 140000 ----- CPU = 1285.8600 (sec) ---------------- -TotEng = -3235.3660 KinEng = 691.1155 Temp = 320.2416 -PotEng = -3926.4815 E_bond = 0.2526 E_angle = 1.8747 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.5012 -E_coul = 25263.9340 E_long = -30013.0441 Press = 1745.9023 -Volume = 10890.7152 -SHAKE stats (type/ave/delta) on step 145000 - 2 0.957001 5.22341e-06 - 2 104.52 0.000565075 ----------------- Step 145000 ----- CPU = 1331.0999 (sec) ---------------- -TotEng = -3231.9934 KinEng = 698.3624 Temp = 323.5996 -PotEng = -3930.3558 E_bond = 0.1289 E_angle = 1.0878 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9974 -E_coul = 25335.5893 E_long = -30014.1591 Press = 217.9036 -Volume = 10984.8547 -SHAKE stats (type/ave/delta) on step 150000 - 2 0.95702 9.01208e-06 - 2 104.52 0.000792029 ----------------- Step 150000 ----- CPU = 1377.1755 (sec) ---------------- -TotEng = -3284.2033 KinEng = 640.6539 Temp = 296.8593 -PotEng = -3924.8572 E_bond = 0.6905 E_angle = 1.6019 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3551 -E_coul = 25366.9114 E_long = -30013.4161 Press = -634.8505 -Volume = 11002.5408 -SHAKE stats (type/ave/delta) on step 155000 - 2 0.956992 4.88837e-06 - 2 104.52 0.000498395 ----------------- Step 155000 ----- CPU = 1424.1113 (sec) ---------------- -TotEng = -3285.0607 KinEng = 645.7119 Temp = 299.2030 -PotEng = -3930.7726 E_bond = 0.3269 E_angle = 0.8991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0374 -E_coul = 25364.1352 E_long = -30013.1713 Press = -319.9065 -Volume = 11022.1151 -SHAKE stats (type/ave/delta) on step 160000 - 2 0.957014 4.36225e-06 - 2 104.52 0.000430434 ----------------- Step 160000 ----- CPU = 1470.2902 (sec) ---------------- -TotEng = -3284.8686 KinEng = 669.9561 Temp = 310.4370 -PotEng = -3954.8247 E_bond = 0.0605 E_angle = 1.0846 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3307 -E_coul = 25322.8929 E_long = -30013.1935 Press = -177.1609 -Volume = 10939.6940 -SHAKE stats (type/ave/delta) on step 165000 - 2 0.957006 9.67824e-06 - 2 104.52 0.000706776 ----------------- Step 165000 ----- CPU = 1516.3087 (sec) ---------------- -TotEng = -3255.4074 KinEng = 675.8542 Temp = 313.1700 -PotEng = -3931.2616 E_bond = 0.7014 E_angle = 0.7025 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6234 -E_coul = 25358.6859 E_long = -30013.9748 Press = 352.9565 -Volume = 10747.7812 -SHAKE stats (type/ave/delta) on step 170000 - 2 0.956965 4.77626e-06 - 2 104.52 0.000401707 ----------------- Step 170000 ----- CPU = 1561.5630 (sec) ---------------- -TotEng = -3258.2644 KinEng = 651.7962 Temp = 302.0223 -PotEng = -3910.0606 E_bond = 0.2779 E_angle = 0.8190 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.7077 -E_coul = 25416.4394 E_long = -30014.3046 Press = -785.8779 -Volume = 10943.2420 -SHAKE stats (type/ave/delta) on step 175000 - 2 0.957002 6.06603e-06 - 2 104.52 0.000487489 ----------------- Step 175000 ----- CPU = 1607.9035 (sec) ---------------- -TotEng = -3324.2215 KinEng = 622.2995 Temp = 288.3544 -PotEng = -3946.5210 E_bond = 0.0541 E_angle = 0.5692 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.3517 -E_coul = 25358.9376 E_long = -30016.4335 Press = -1174.3802 -Volume = 11130.0495 -SHAKE stats (type/ave/delta) on step 180000 - 2 0.956991 5.44625e-06 - 2 104.52 0.000423557 ----------------- Step 180000 ----- CPU = 1654.3561 (sec) ---------------- -TotEng = -3279.6857 KinEng = 612.0161 Temp = 283.5894 -PotEng = -3891.7018 E_bond = 0.3323 E_angle = 1.2392 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.1119 -E_coul = 25443.6203 E_long = -30015.0055 Press = -862.1657 -Volume = 10980.6252 -SHAKE stats (type/ave/delta) on step 185000 - 2 0.957017 9.48599e-06 - 2 104.52 0.000701994 ----------------- Step 185000 ----- CPU = 1701.2287 (sec) ---------------- -TotEng = -3308.2799 KinEng = 595.0199 Temp = 275.7139 -PotEng = -3903.2998 E_bond = 0.0753 E_angle = 0.6889 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2358 -E_coul = 25359.3732 E_long = -30013.6730 Press = 626.3829 -Volume = 10787.3922 -SHAKE stats (type/ave/delta) on step 190000 - 2 0.956959 7.6424e-06 - 2 104.52 0.000681996 ----------------- Step 190000 ----- CPU = 1747.5383 (sec) ---------------- -TotEng = -3264.3621 KinEng = 639.0031 Temp = 296.0944 -PotEng = -3903.3653 E_bond = 0.3424 E_angle = 0.7981 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5881 -E_coul = 25413.3057 E_long = -30014.3996 Press = -1002.1916 -Volume = 11292.6496 -SHAKE stats (type/ave/delta) on step 195000 - 2 0.956987 8.1644e-06 - 2 104.52 0.000452502 ----------------- Step 195000 ----- CPU = 1793.2064 (sec) ---------------- -TotEng = -3354.7260 KinEng = 612.9352 Temp = 284.0153 -PotEng = -3967.6612 E_bond = 0.1625 E_angle = 0.9645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.8442 -E_coul = 25345.5221 E_long = -30014.1546 Press = -973.5914 -Volume = 10844.9906 -SHAKE stats (type/ave/delta) on step 200000 - 2 0.957033 5.12299e-06 - 2 104.52 0.000421499 ----------------- Step 200000 ----- CPU = 1839.0222 (sec) ---------------- -TotEng = -3281.1087 KinEng = 623.0758 Temp = 288.7141 -PotEng = -3904.1845 E_bond = 0.0715 E_angle = 1.0939 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.0582 -E_coul = 25408.0308 E_long = -30011.4389 Press = -776.5805 -Volume = 11038.7545 -SHAKE stats (type/ave/delta) on step 205000 - 2 0.956978 4.55978e-06 - 2 104.52 0.000385713 ----------------- Step 205000 ----- CPU = 1885.3538 (sec) ---------------- -TotEng = -3246.6011 KinEng = 653.5378 Temp = 302.8293 -PotEng = -3900.1389 E_bond = 0.1694 E_angle = 0.3307 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.5200 -E_coul = 25418.0968 E_long = -30016.2558 Press = -887.2637 -Volume = 11157.0520 -SHAKE stats (type/ave/delta) on step 210000 - 2 0.956977 8.03622e-06 - 2 104.52 0.000924772 ----------------- Step 210000 ----- CPU = 1932.1321 (sec) ---------------- -TotEng = -3281.4669 KinEng = 656.1145 Temp = 304.0232 -PotEng = -3937.5814 E_bond = 0.0614 E_angle = 0.8318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7740 -E_coul = 25361.3307 E_long = -30017.5793 Press = -207.5765 -Volume = 10847.7256 -SHAKE stats (type/ave/delta) on step 215000 - 2 0.956961 7.12639e-06 - 2 104.52 0.000831357 ----------------- Step 215000 ----- CPU = 1978.2927 (sec) ---------------- -TotEng = -3274.7630 KinEng = 668.5510 Temp = 309.7859 -PotEng = -3943.3140 E_bond = 0.0993 E_angle = 0.7566 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.4783 -E_coul = 25360.1714 E_long = -30015.8195 Press = -695.5255 -Volume = 11073.6289 -SHAKE stats (type/ave/delta) on step 220000 - 2 0.956965 6.03075e-06 - 2 104.52 0.000521382 ----------------- Step 220000 ----- CPU = 2024.2877 (sec) ---------------- -TotEng = -3306.4196 KinEng = 630.5215 Temp = 292.1642 -PotEng = -3936.9411 E_bond = 0.0255 E_angle = 0.8214 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3053 -E_coul = 25378.5302 E_long = -30015.6236 Press = -520.5682 -Volume = 10764.0966 -SHAKE stats (type/ave/delta) on step 225000 - 2 0.957029 7.01426e-06 - 2 104.52 0.000511497 ----------------- Step 225000 ----- CPU = 2070.3525 (sec) ---------------- -TotEng = -3278.6329 KinEng = 639.6705 Temp = 296.4036 -PotEng = -3918.3035 E_bond = 0.0866 E_angle = 1.1566 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0165 -E_coul = 25347.6505 E_long = -30012.2136 Press = 148.7011 -Volume = 11048.8413 -SHAKE stats (type/ave/delta) on step 230000 - 2 0.957002 5.67262e-06 - 2 104.52 0.000425866 ----------------- Step 230000 ----- CPU = 2115.5771 (sec) ---------------- -TotEng = -3308.3905 KinEng = 656.9594 Temp = 304.4147 -PotEng = -3965.3499 E_bond = 0.1041 E_angle = 0.7477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.8971 -E_coul = 25257.7179 E_long = -30018.8167 Press = 1053.1112 -Volume = 11021.7748 -SHAKE stats (type/ave/delta) on step 235000 - 2 0.956992 8.51553e-06 - 2 104.52 0.000522681 ----------------- Step 235000 ----- CPU = 2161.4082 (sec) ---------------- -TotEng = -3322.2716 KinEng = 637.1935 Temp = 295.2558 -PotEng = -3959.4651 E_bond = 0.0684 E_angle = 0.5009 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1126 -E_coul = 25287.7069 E_long = -30015.8540 Press = 715.3348 -Volume = 10905.8659 -SHAKE stats (type/ave/delta) on step 240000 - 2 0.956997 5.34547e-06 - 2 104.52 0.000507774 ----------------- Step 240000 ----- CPU = 2206.5145 (sec) ---------------- -TotEng = -3322.1988 KinEng = 680.2343 Temp = 315.1996 -PotEng = -4002.4330 E_bond = 0.1115 E_angle = 1.4446 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.1362 -E_coul = 25270.8471 E_long = -30015.9723 Press = -480.3050 -Volume = 10834.3737 -SHAKE stats (type/ave/delta) on step 245000 - 2 0.957023 7.16271e-06 - 2 104.52 0.000613841 ----------------- Step 245000 ----- CPU = 2253.1810 (sec) ---------------- -TotEng = -3216.6028 KinEng = 660.4428 Temp = 306.0288 -PotEng = -3877.0455 E_bond = 0.3660 E_angle = 1.1907 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.8242 -E_coul = 25439.8159 E_long = -30014.2423 Press = -192.2300 -Volume = 10954.1892 -SHAKE stats (type/ave/delta) on step 250000 - 2 0.956956 1.56888e-05 - 2 104.52 0.00115842 ----------------- Step 250000 ----- CPU = 2299.2720 (sec) ---------------- -TotEng = -3317.8720 KinEng = 637.0838 Temp = 295.2050 -PotEng = -3954.9558 E_bond = 0.0376 E_angle = 0.9403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.4157 -E_coul = 25346.8154 E_long = -30016.1649 Press = -587.3899 -Volume = 10951.7519 -Loop time of 2299.27 on 6 procs for 250000 steps with 1085 atoms +---------------- Step 5000 ----- CPU = 23.9871 (sec) ---------------- +TotEng = -3290.3501 KinEng = 612.7706 Temp = 283.9390 +PotEng = -3903.1207 E_bond = 0.2189 E_angle = 0.2470 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4361 +E_coul = 25365.3442 E_long = -30011.3669 Press = 485.0147 +Volume = 10958.1320 +---------------- Step 10000 ----- CPU = 50.7852 (sec) ---------------- +TotEng = -3243.5372 KinEng = 676.8468 Temp = 313.6300 +PotEng = -3920.3840 E_bond = 0.2481 E_angle = 0.3021 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 660.8012 +E_coul = 25431.0864 E_long = -30012.8217 Press = -927.9626 +Volume = 10732.0013 +---------------- Step 15000 ----- CPU = 76.6819 (sec) ---------------- +TotEng = -3324.2510 KinEng = 660.1496 Temp = 305.8930 +PotEng = -3984.4006 E_bond = 0.1790 E_angle = 0.2939 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6521 +E_coul = 25303.9384 E_long = -30013.4640 Press = -711.5562 +Volume = 10954.0528 +---------------- Step 20000 ----- CPU = 102.7243 (sec) ---------------- +TotEng = -3287.4759 KinEng = 648.5495 Temp = 300.5179 +PotEng = -3936.0255 E_bond = 0.1179 E_angle = 0.3104 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.7464 +E_coul = 25399.3589 E_long = -30011.5591 Press = -1476.7580 +Volume = 11293.7648 +---------------- Step 25000 ----- CPU = 128.5974 (sec) ---------------- +TotEng = -3303.9959 KinEng = 657.6510 Temp = 304.7352 +PotEng = -3961.6470 E_bond = 0.0202 E_angle = 0.3219 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5916 +E_coul = 25315.5935 E_long = -30011.1742 Press = 59.4330 +Volume = 10749.8527 +---------------- Step 30000 ----- CPU = 154.1803 (sec) ---------------- +TotEng = -3194.8924 KinEng = 663.9921 Temp = 307.6734 +PotEng = -3858.8845 E_bond = 0.1794 E_angle = 0.3991 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.7484 +E_coul = 25470.4931 E_long = -30011.7045 Press = -977.0234 +Volume = 11371.8606 +---------------- Step 35000 ----- CPU = 179.7608 (sec) ---------------- +TotEng = -3352.7090 KinEng = 615.4706 Temp = 285.1901 +PotEng = -3968.1796 E_bond = 0.1992 E_angle = 0.3972 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0770 +E_coul = 25276.6548 E_long = -30010.5079 Press = 320.6966 +Volume = 11068.5557 +---------------- Step 40000 ----- CPU = 205.5344 (sec) ---------------- +TotEng = -3238.7080 KinEng = 690.5217 Temp = 319.9664 +PotEng = -3929.2297 E_bond = 0.0915 E_angle = 0.4338 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.4546 +E_coul = 25372.5454 E_long = -30009.7550 Press = -72.0930 +Volume = 10756.2352 +---------------- Step 45000 ----- CPU = 231.5745 (sec) ---------------- +TotEng = -3329.6519 KinEng = 627.5715 Temp = 290.7973 +PotEng = -3957.2234 E_bond = 0.0150 E_angle = 0.3852 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9645 +E_coul = 25280.8925 E_long = -30010.4806 Press = 307.3856 +Volume = 11015.6302 +---------------- Step 50000 ----- CPU = 257.1791 (sec) ---------------- +TotEng = -3327.9892 KinEng = 643.9611 Temp = 298.3917 +PotEng = -3971.9503 E_bond = 0.0378 E_angle = 0.2792 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6470 +E_coul = 25313.8820 E_long = -30012.7963 Press = -837.1770 +Volume = 11089.2036 +---------------- Step 55000 ----- CPU = 283.0415 (sec) ---------------- +TotEng = -3250.8492 KinEng = 667.0620 Temp = 309.0960 +PotEng = -3917.9112 E_bond = 0.2651 E_angle = 0.2779 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.9572 +E_coul = 25389.6487 E_long = -30012.0601 Press = -195.6295 +Volume = 10830.3797 +---------------- Step 60000 ----- CPU = 309.1425 (sec) ---------------- +TotEng = -3245.8402 KinEng = 680.7117 Temp = 315.4208 +PotEng = -3926.5519 E_bond = 0.2596 E_angle = 0.3862 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.8773 +E_coul = 25375.0944 E_long = -30011.1694 Press = 64.5767 +Volume = 10668.2354 +---------------- Step 65000 ----- CPU = 334.8076 (sec) ---------------- +TotEng = -3268.1699 KinEng = 661.5739 Temp = 306.5529 +PotEng = -3929.7438 E_bond = 0.0741 E_angle = 0.1994 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5521 +E_coul = 25323.8679 E_long = -30012.4373 Press = 648.2379 +Volume = 10978.4679 +---------------- Step 70000 ----- CPU = 360.5145 (sec) ---------------- +TotEng = -3293.6486 KinEng = 631.5787 Temp = 292.6541 +PotEng = -3925.2273 E_bond = 0.1878 E_angle = 0.2120 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6162 +E_coul = 25346.2898 E_long = -30012.5330 Press = 259.9685 +Volume = 10820.4855 +---------------- Step 75000 ----- CPU = 386.7498 (sec) ---------------- +TotEng = -3277.9462 KinEng = 642.5270 Temp = 297.7272 +PotEng = -3920.4732 E_bond = 0.1078 E_angle = 0.1897 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.7662 +E_coul = 25376.0819 E_long = -30010.6189 Press = -294.8959 +Volume = 10963.1338 +---------------- Step 80000 ----- CPU = 412.7553 (sec) ---------------- +TotEng = -3254.2838 KinEng = 647.0897 Temp = 299.8414 +PotEng = -3901.3735 E_bond = 0.3845 E_angle = 0.2299 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7318 +E_coul = 25393.4312 E_long = -30011.1509 Press = -177.4958 +Volume = 10961.2929 +---------------- Step 85000 ----- CPU = 439.1146 (sec) ---------------- +TotEng = -3376.4884 KinEng = 619.3461 Temp = 286.9859 +PotEng = -3995.8344 E_bond = 0.1160 E_angle = 0.2383 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.1877 +E_coul = 25238.3058 E_long = -30010.6823 Press = 215.1233 +Volume = 10921.4150 +---------------- Step 90000 ----- CPU = 465.2434 (sec) ---------------- +TotEng = -3274.3612 KinEng = 663.2205 Temp = 307.3159 +PotEng = -3937.5817 E_bond = 0.0643 E_angle = 0.3677 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.5255 +E_coul = 25274.0870 E_long = -30011.6263 Press = 1126.7271 +Volume = 10936.2583 +---------------- Step 95000 ----- CPU = 490.9779 (sec) ---------------- +TotEng = -3316.2830 KinEng = 647.3773 Temp = 299.9747 +PotEng = -3963.6603 E_bond = 0.0782 E_angle = 0.2415 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.9655 +E_coul = 25356.6643 E_long = -30012.6098 Press = -866.6858 +Volume = 10771.0504 +---------------- Step 100000 ----- CPU = 517.5276 (sec) ---------------- +TotEng = -3354.1269 KinEng = 649.2122 Temp = 300.8249 +PotEng = -4003.3391 E_bond = 0.2130 E_angle = 0.4377 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1083 +E_coul = 25253.3589 E_long = -30013.4570 Press = -173.1704 +Volume = 10926.2797 +Loop time of 517.528 on 12 procs (12 MPI x 1 OpenMP) for 100000 steps with 1085 atoms -Pair time (%) = 1705.6 (74.1802) -Bond time (%) = 0.273887 (0.0119119) -Kspce time (%) = 266.582 (11.5942) -Neigh time (%) = 66.0966 (2.87467) -Comm time (%) = 91.7757 (3.99151) -Outpt time (%) = 0.00291359 (0.000126718) -Other time (%) = 168.937 (7.34742) +Pair time (%) = 343.481 (66.3695) +Bond time (%) = 0.0743989 (0.0143758) +Kspce time (%) = 84.6912 (16.3646) +Neigh time (%) = 6.99982 (1.35255) +Comm time (%) = 32.2373 (6.2291) +Outpt time (%) = 0.00132602 (0.000256223) +Other time (%) = 50.043 (9.66962) -Nlocal: 180.833 ave 190 max 172 min -Histogram: 1 0 1 1 0 0 1 1 0 1 -Nghost: 5066.83 ave 5116 max 5044 min -Histogram: 2 0 3 0 0 0 0 0 0 1 -Neighs: 68886.7 ave 71528 max 66314 min -Histogram: 2 0 0 1 0 0 1 0 1 1 +Nlocal: 90.4167 ave 99 max 82 min +Histogram: 1 2 1 2 0 1 0 3 1 1 +Nghost: 3963 ave 4019 max 3876 min +Histogram: 1 0 1 1 1 1 2 1 2 2 +Neighs: 34547.3 ave 39833 max 30346 min +Histogram: 2 2 1 1 1 1 0 2 1 1 -Total # of neighbors = 413320 -Ave neighs/atom = 380.94 +Total # of neighbors = 414568 +Ave neighs/atom = 382.09 Ave special neighs/atom = 2.00922 -Neighbor list builds = 19934 -Dangerous builds = 2476 - +Neighbor list builds = 4077 +Dangerous builds = 1 reset_timestep 0 variable lambda equal ramp(0.0,1.0) +variable q1 equal -0.24*v_lambda +variable q2 equal 0.06*v_lambda -fix fADAPT all adapt/fep 125000 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda after yes +fix ADAPT all adapt/fep 100000 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 after yes + +fix PRINT all print 100000 "adapt lambda = ${lambda} q1 = ${q1} q2 = ${q2}" variable dlambda equal 0.05 +variable dq1 equal -0.24*v_dlambda +variable dq2 equal 0.06*v_dlambda -compute cFEP all fep ${temp} pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda -compute cFEP all fep 300 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda +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 fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep01.lmp +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep01.lmp -# compute cRDF all rdf 100 3 3 3 4 4 4 -# fix fRDF all ave/time 2000 500 ${nsteps} c_cRDF file rdf.lammps mode vector +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 -group owater type 3 -360 atoms in group owater -compute cMSD owater msd -fix fMSD owater ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps -fix fMSD owater ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C H O H - -run ${nsteps} -run 2500000 +run 2000000 PPPM initialization ... - G vector (1/distance) = 0.28573 + extracting TIP4P info from pair style + G vector (1/distance) = 0.285792 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0145422 - estimated relative force accuracy = 4.37936e-05 + estimated absolute RMS force accuracy = 0.0145065 + estimated relative force accuracy = 4.3686e-05 using double precision FFTs - 3d grid and FFT values/proc = 3696 675 + 3d grid and FFT values/proc = 2352 450 FEP settings ... temperature = 300.000000 tail no lj/cut/tip4p/long/soft lambda 1-2 3-4 -SHAKE stats (type/ave/delta) on step 0 - 2 0.956956 1.56888e-05 - 2 104.52 0.00115842 -Memory usage per processor = 7.2998 Mbytes + 1-1 charge + 2-2 charge +Memory usage per processor = 10.176 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3317.7893 KinEng = 637.0838 Temp = 295.2050 -PotEng = -3954.8731 E_bond = 0.0376 E_angle = 0.9403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.4157 -E_coul = 27068.4151 E_long = -31737.6818 Press = -586.0302 -Volume = 10951.7519 -SHAKE stats (type/ave/delta) on step 5000 - 2 0.957022 5.18487e-06 - 2 104.52 0.000397825 ----------------- Step 5000 ----- CPU = 45.8029 (sec) ---------------- -TotEng = -3210.1147 KinEng = 657.0809 Temp = 304.4710 -PotEng = -3867.1955 E_bond = 0.0625 E_angle = 1.1704 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.6302 -E_coul = 27096.0003 E_long = -31735.0590 Press = 1070.3816 -Volume = 11132.4310 -SHAKE stats (type/ave/delta) on step 10000 - 2 0.957017 4.53181e-06 - 2 104.52 0.000404742 ----------------- Step 10000 ----- CPU = 91.8943 (sec) ---------------- -TotEng = -3279.5294 KinEng = 643.3725 Temp = 298.1190 -PotEng = -3922.9019 E_bond = 0.1620 E_angle = 1.3446 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3192 -E_coul = 27058.1261 E_long = -31736.8538 Press = 654.9338 -Volume = 10973.0228 -SHAKE stats (type/ave/delta) on step 15000 - 2 0.957008 6.0649e-06 - 2 104.52 0.000424725 ----------------- Step 15000 ----- CPU = 137.8261 (sec) ---------------- -TotEng = -3239.0235 KinEng = 653.4613 Temp = 302.7938 -PotEng = -3892.4848 E_bond = 0.2169 E_angle = 1.3733 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0443 -E_coul = 27103.0568 E_long = -31739.1761 Press = 577.7604 -Volume = 10892.4178 -SHAKE stats (type/ave/delta) on step 20000 - 2 0.956991 8.34477e-06 - 2 104.52 0.000670139 ----------------- Step 20000 ----- CPU = 183.6646 (sec) ---------------- -TotEng = -3345.5191 KinEng = 629.9077 Temp = 291.8798 -PotEng = -3975.4268 E_bond = 0.0933 E_angle = 2.5915 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 856.7924 -E_coul = 26904.1424 E_long = -31739.0464 Press = 2100.3988 -Volume = 10886.1187 -SHAKE stats (type/ave/delta) on step 25000 - 2 0.957021 4.23416e-06 - 2 104.52 0.000422409 ----------------- Step 25000 ----- CPU = 229.8620 (sec) ---------------- -TotEng = -3306.8400 KinEng = 650.5061 Temp = 301.4245 -PotEng = -3957.3461 E_bond = 0.1685 E_angle = 1.1100 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8771 -E_coul = 26996.1358 E_long = -31735.6375 Press = 1059.3837 -Volume = 10767.7219 -SHAKE stats (type/ave/delta) on step 30000 - 2 0.957031 6.53054e-06 - 2 104.52 0.000717541 ----------------- Step 30000 ----- CPU = 278.5219 (sec) ---------------- -TotEng = -3235.6639 KinEng = 690.8332 Temp = 320.1108 -PotEng = -3926.4971 E_bond = 0.2780 E_angle = 1.7477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3939 -E_coul = 27080.1784 E_long = -31735.0950 Press = -361.9679 -Volume = 11132.1699 -SHAKE stats (type/ave/delta) on step 35000 - 2 0.956977 6.73399e-06 - 2 104.52 0.000555424 ----------------- Step 35000 ----- CPU = 327.5849 (sec) ---------------- -TotEng = -3271.9853 KinEng = 644.1546 Temp = 298.4814 -PotEng = -3916.1398 E_bond = 0.2605 E_angle = 1.3362 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3578 -E_coul = 27089.0814 E_long = -31738.1758 Press = 155.4860 -Volume = 10834.2100 -SHAKE stats (type/ave/delta) on step 40000 - 2 0.957033 1.10618e-05 - 2 104.52 0.000971595 ----------------- Step 40000 ----- CPU = 376.1343 (sec) ---------------- -TotEng = -3276.8256 KinEng = 641.3795 Temp = 297.1955 -PotEng = -3918.2052 E_bond = 0.4366 E_angle = 1.2559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8583 -E_coul = 27094.7897 E_long = -31738.5456 Press = -333.6602 -Volume = 11165.6815 -SHAKE stats (type/ave/delta) on step 45000 - 2 0.956991 7.27808e-06 - 2 104.52 0.000462359 ----------------- Step 45000 ----- CPU = 423.0380 (sec) ---------------- -TotEng = -3305.4768 KinEng = 633.2454 Temp = 293.4264 -PotEng = -3938.7223 E_bond = 0.0892 E_angle = 0.3176 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8690 -E_coul = 27051.3895 E_long = -31737.3876 Press = 528.0387 -Volume = 10682.9279 -SHAKE stats (type/ave/delta) on step 50000 - 2 0.957027 4.95492e-06 - 2 104.52 0.000572622 ----------------- Step 50000 ----- CPU = 471.6422 (sec) ---------------- -TotEng = -3286.8480 KinEng = 655.6879 Temp = 303.8255 -PotEng = -3942.5359 E_bond = 0.8049 E_angle = 1.2430 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9839 -E_coul = 27020.5102 E_long = -31737.0779 Press = 713.1284 -Volume = 10920.1944 -SHAKE stats (type/ave/delta) on step 55000 - 2 0.957032 8.86739e-06 - 2 104.52 0.000979198 ----------------- Step 55000 ----- CPU = 520.4179 (sec) ---------------- -TotEng = -3289.5937 KinEng = 660.5791 Temp = 306.0920 -PotEng = -3950.1728 E_bond = 0.0604 E_angle = 1.3416 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.2528 -E_coul = 27113.2838 E_long = -31736.1115 Press = -1018.0653 -Volume = 10630.5483 -SHAKE stats (type/ave/delta) on step 60000 - 2 0.957001 4.40006e-06 - 2 104.52 0.000445069 ----------------- Step 60000 ----- CPU = 569.3118 (sec) ---------------- -TotEng = -3291.2307 KinEng = 630.5979 Temp = 292.1996 -PotEng = -3921.8286 E_bond = 0.0866 E_angle = 0.7558 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5626 -E_coul = 27050.3718 E_long = -31736.6054 Press = 850.8037 -Volume = 10836.7407 -SHAKE stats (type/ave/delta) on step 65000 - 2 0.956969 6.93331e-06 - 2 104.52 0.000584579 ----------------- Step 65000 ----- CPU = 618.2085 (sec) ---------------- -TotEng = -3323.7501 KinEng = 652.3679 Temp = 302.2872 -PotEng = -3976.1180 E_bond = 0.2765 E_angle = 1.4066 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.6808 -E_coul = 27027.6008 E_long = -31738.0827 Press = -305.9971 -Volume = 10874.4089 -SHAKE stats (type/ave/delta) on step 70000 - 2 0.956991 2.20985e-05 - 2 104.52 0.000944368 ----------------- Step 70000 ----- CPU = 667.1622 (sec) ---------------- -TotEng = -3335.3906 KinEng = 642.7675 Temp = 297.8386 -PotEng = -3978.1580 E_bond = 0.7591 E_angle = 1.7600 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0040 -E_coul = 27012.3058 E_long = -31739.9870 Press = 133.3509 -Volume = 10784.1991 -SHAKE stats (type/ave/delta) on step 75000 - 2 0.957006 1.81215e-05 - 2 104.52 0.00109075 ----------------- Step 75000 ----- CPU = 715.0514 (sec) ---------------- -TotEng = -3282.0875 KinEng = 640.0487 Temp = 296.5788 -PotEng = -3922.1362 E_bond = 0.1134 E_angle = 2.1346 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.1429 -E_coul = 27036.0722 E_long = -31737.5992 Press = 938.1891 -Volume = 10914.6264 -SHAKE stats (type/ave/delta) on step 80000 - 2 0.956994 8.25194e-06 - 2 104.52 0.000479215 ----------------- Step 80000 ----- CPU = 763.0254 (sec) ---------------- -TotEng = -3338.7488 KinEng = 622.8591 Temp = 288.6137 -PotEng = -3961.6079 E_bond = 0.0699 E_angle = 2.6516 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9562 -E_coul = 27027.0890 E_long = -31737.3747 Press = -71.8923 -Volume = 10875.1683 -SHAKE stats (type/ave/delta) on step 85000 - 2 0.956989 7.45287e-06 - 2 104.52 0.000507058 ----------------- Step 85000 ----- CPU = 811.2383 (sec) ---------------- -TotEng = -3264.7654 KinEng = 649.8485 Temp = 301.1198 -PotEng = -3914.6139 E_bond = 0.8795 E_angle = 2.7008 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6112 -E_coul = 27102.6178 E_long = -31737.4231 Press = -136.8185 -Volume = 10933.7508 -SHAKE stats (type/ave/delta) on step 90000 - 2 0.957052 5.98695e-06 - 2 104.52 0.000367235 ----------------- Step 90000 ----- CPU = 860.0198 (sec) ---------------- -TotEng = -3270.7300 KinEng = 644.8527 Temp = 298.8049 -PotEng = -3915.5827 E_bond = 0.0863 E_angle = 2.5878 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7960 -E_coul = 27044.4646 E_long = -31735.5175 Press = 612.1084 -Volume = 11191.2010 -SHAKE stats (type/ave/delta) on step 95000 - 2 0.956995 5.63229e-06 - 2 104.52 0.00054231 ----------------- Step 95000 ----- CPU = 908.5084 (sec) ---------------- -TotEng = -3281.0225 KinEng = 630.3383 Temp = 292.0793 -PotEng = -3911.3609 E_bond = 0.2972 E_angle = 0.6262 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1500 -E_coul = 27068.5928 E_long = -31738.0270 Press = 190.1640 -Volume = 11036.8858 -SHAKE stats (type/ave/delta) on step 100000 - 2 0.956979 7.37557e-06 - 2 104.52 0.000610369 ----------------- Step 100000 ----- CPU = 956.8882 (sec) ---------------- -TotEng = -3321.8796 KinEng = 626.4823 Temp = 290.2926 -PotEng = -3948.3620 E_bond = 0.0739 E_angle = 0.5421 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2777 -E_coul = 27025.9343 E_long = -31734.1899 Press = 332.8049 -Volume = 10882.5339 -SHAKE stats (type/ave/delta) on step 105000 - 2 0.956949 1.14982e-05 - 2 104.52 0.00145312 ----------------- Step 105000 ----- CPU = 1005.5195 (sec) ---------------- -TotEng = -3309.1607 KinEng = 618.2082 Temp = 286.4586 -PotEng = -3927.3689 E_bond = 0.1354 E_angle = 1.0053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.1024 -E_coul = 27131.2253 E_long = -31738.8372 Press = -730.0264 -Volume = 10737.1084 -SHAKE stats (type/ave/delta) on step 110000 - 2 0.956957 9.17896e-06 - 2 104.52 0.000800969 ----------------- Step 110000 ----- CPU = 1054.4470 (sec) ---------------- -TotEng = -3271.4493 KinEng = 660.8804 Temp = 306.2316 -PotEng = -3932.3298 E_bond = 0.3002 E_angle = 1.1945 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6492 -E_coul = 27075.4525 E_long = -31739.9261 Press = -158.8395 -Volume = 10955.4191 -SHAKE stats (type/ave/delta) on step 115000 - 2 0.957021 7.42143e-06 - 2 104.52 0.00055615 ----------------- Step 115000 ----- CPU = 1103.2844 (sec) ---------------- -TotEng = -3248.1267 KinEng = 669.8718 Temp = 310.3979 -PotEng = -3917.9985 E_bond = 0.2315 E_angle = 0.4127 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.0717 -E_coul = 27007.7960 E_long = -31737.5105 Press = 1322.8682 -Volume = 11048.4982 -SHAKE stats (type/ave/delta) on step 120000 - 2 0.956999 7.96671e-06 - 2 104.52 0.000579283 ----------------- Step 120000 ----- CPU = 1151.4571 (sec) ---------------- -TotEng = -3310.0145 KinEng = 637.2246 Temp = 295.2702 -PotEng = -3947.2391 E_bond = 0.1451 E_angle = 0.5016 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4019 -E_coul = 27008.4440 E_long = -31738.7316 Press = 646.2746 -Volume = 10934.9299 -SHAKE stats (type/ave/delta) on step 125000 - 2 0.956952 6.01232e-06 - 2 104.52 0.000654633 ----------------- Step 125000 ----- CPU = 1199.7230 (sec) ---------------- -TotEng = -3281.0934 KinEng = 619.3915 Temp = 287.0069 -PotEng = -3900.4849 E_bond = 0.1590 E_angle = 1.1067 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7803 -E_coul = 27079.9763 E_long = -31737.5072 Press = 717.9892 -Volume = 10972.8750 -SHAKE stats (type/ave/delta) on step 130000 - 2 0.957033 5.59519e-06 - 2 104.52 0.000531758 ----------------- Step 130000 ----- CPU = 1245.8974 (sec) ---------------- -TotEng = -3344.7481 KinEng = 653.8682 Temp = 302.9823 -PotEng = -3998.6163 E_bond = 0.1029 E_angle = 0.7229 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3354 -E_coul = 26984.0494 E_long = -31737.8269 Press = -172.3705 -Volume = 10862.9715 -SHAKE stats (type/ave/delta) on step 135000 - 2 0.957036 9.73056e-06 - 2 104.52 0.000871463 ----------------- Step 135000 ----- CPU = 1292.2272 (sec) ---------------- -TotEng = -3302.2800 KinEng = 641.2780 Temp = 297.1485 -PotEng = -3943.5580 E_bond = 0.0789 E_angle = 1.3995 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.5185 -E_coul = 27118.2677 E_long = -31735.8225 Press = -1578.2513 -Volume = 11143.2818 -SHAKE stats (type/ave/delta) on step 140000 - 2 0.956975 4.22525e-06 - 2 104.52 0.000410356 ----------------- Step 140000 ----- CPU = 1338.5107 (sec) ---------------- -TotEng = -3334.9250 KinEng = 645.6175 Temp = 299.1593 -PotEng = -3980.5425 E_bond = 0.1562 E_angle = 1.4451 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.6984 -E_coul = 26944.0599 E_long = -31735.9020 Press = 851.2756 -Volume = 10953.8988 -SHAKE stats (type/ave/delta) on step 145000 - 2 0.957007 4.22112e-06 - 2 104.52 0.000396806 ----------------- Step 145000 ----- CPU = 1384.3878 (sec) ---------------- -TotEng = -3255.6490 KinEng = 660.9967 Temp = 306.2855 -PotEng = -3916.6456 E_bond = 0.1446 E_angle = 2.0249 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.4165 -E_coul = 27115.4315 E_long = -31735.6630 Press = -962.4281 -Volume = 11180.1163 -SHAKE stats (type/ave/delta) on step 150000 - 2 0.956991 6.00102e-06 - 2 104.52 0.00041542 ----------------- Step 150000 ----- CPU = 1429.9937 (sec) ---------------- -TotEng = -3256.5165 KinEng = 675.1656 Temp = 312.8509 -PotEng = -3931.6821 E_bond = 0.1526 E_angle = 1.2645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0012 -E_coul = 27072.4564 E_long = -31738.5568 Press = 360.2344 -Volume = 10894.4303 -SHAKE stats (type/ave/delta) on step 155000 - 2 0.956996 1.48218e-05 - 2 104.52 0.00162271 ----------------- Step 155000 ----- CPU = 1479.6437 (sec) ---------------- -TotEng = -3330.1959 KinEng = 628.5222 Temp = 291.2378 -PotEng = -3958.7180 E_bond = 0.3135 E_angle = 1.3609 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.6052 -E_coul = 27072.4567 E_long = -31736.4543 Press = -1082.9832 -Volume = 10950.8913 -SHAKE stats (type/ave/delta) on step 160000 - 2 0.956989 7.69648e-06 - 2 104.52 0.000486252 ----------------- Step 160000 ----- CPU = 1528.1290 (sec) ---------------- -TotEng = -3279.3656 KinEng = 645.6459 Temp = 299.1724 -PotEng = -3925.0115 E_bond = 0.1590 E_angle = 1.2673 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.3269 -E_coul = 27126.1725 E_long = -31736.9373 Press = -934.8837 -Volume = 11041.3554 -SHAKE stats (type/ave/delta) on step 165000 - 2 0.956971 7.32989e-06 - 2 104.52 0.000623346 ----------------- Step 165000 ----- CPU = 1579.0451 (sec) ---------------- -TotEng = -3324.7703 KinEng = 641.5662 Temp = 297.2820 -PotEng = -3966.3365 E_bond = 0.1759 E_angle = 1.4368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.2663 -E_coul = 26949.2926 E_long = -31735.5081 Press = 1152.8597 -Volume = 11010.1541 -SHAKE stats (type/ave/delta) on step 170000 - 2 0.956987 1.08119e-05 - 2 104.52 0.00101441 ----------------- Step 170000 ----- CPU = 1627.4934 (sec) ---------------- -TotEng = -3303.6805 KinEng = 609.3868 Temp = 282.3711 -PotEng = -3913.0673 E_bond = 0.1110 E_angle = 1.7140 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.5629 -E_coul = 27045.4702 E_long = -31737.9255 Press = 993.1652 -Volume = 10911.0550 -SHAKE stats (type/ave/delta) on step 175000 - 2 0.95701 6.37324e-06 - 2 104.52 0.000424177 ----------------- Step 175000 ----- CPU = 1676.0626 (sec) ---------------- -TotEng = -3295.3168 KinEng = 655.6687 Temp = 303.8167 -PotEng = -3950.9855 E_bond = 0.2930 E_angle = 1.4714 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4532 -E_coul = 27042.4572 E_long = -31735.6603 Press = 157.7193 -Volume = 10842.1940 -SHAKE stats (type/ave/delta) on step 180000 - 2 0.956998 7.31707e-06 - 2 104.52 0.000507804 ----------------- Step 180000 ----- CPU = 1724.7364 (sec) ---------------- -TotEng = -3301.6028 KinEng = 626.9665 Temp = 290.5169 -PotEng = -3928.5693 E_bond = 0.2745 E_angle = 1.3952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0397 -E_coul = 27073.7844 E_long = -31739.0631 Press = -281.8689 -Volume = 11090.4114 -SHAKE stats (type/ave/delta) on step 185000 - 2 0.957004 6.8476e-06 - 2 104.52 0.000545233 ----------------- Step 185000 ----- CPU = 1772.8910 (sec) ---------------- -TotEng = -3269.9581 KinEng = 624.6795 Temp = 289.4572 -PotEng = -3894.6376 E_bond = 0.3021 E_angle = 0.7232 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.4709 -E_coul = 27174.8301 E_long = -31738.9639 Press = -775.6738 -Volume = 10824.9363 -SHAKE stats (type/ave/delta) on step 190000 - 2 0.957008 5.36452e-06 - 2 104.52 0.000403318 ----------------- Step 190000 ----- CPU = 1821.6679 (sec) ---------------- -TotEng = -3268.0362 KinEng = 663.4869 Temp = 307.4394 -PotEng = -3931.5231 E_bond = 0.4297 E_angle = 2.4843 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.6304 -E_coul = 27090.7899 E_long = -31738.8573 Press = -323.8265 -Volume = 10926.3099 -SHAKE stats (type/ave/delta) on step 195000 - 2 0.95702 4.5176e-06 - 2 104.52 0.000374218 ----------------- Step 195000 ----- CPU = 1870.2531 (sec) ---------------- -TotEng = -3316.5254 KinEng = 648.8663 Temp = 300.6646 -PotEng = -3965.3917 E_bond = 0.3019 E_angle = 0.5383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.8806 -E_coul = 26988.4798 E_long = -31734.5923 Press = 508.1798 -Volume = 10877.3384 -SHAKE stats (type/ave/delta) on step 200000 - 2 0.956979 4.63919e-06 - 2 104.52 0.000456019 ----------------- Step 200000 ----- CPU = 1918.3164 (sec) ---------------- -TotEng = -3215.7558 KinEng = 651.2190 Temp = 301.7548 -PotEng = -3866.9748 E_bond = 0.5678 E_angle = 0.6661 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.9384 -E_coul = 27179.3935 E_long = -31736.5406 Press = -58.5989 -Volume = 10907.5369 -SHAKE stats (type/ave/delta) on step 205000 - 2 0.956997 4.74452e-06 - 2 104.52 0.000435271 ----------------- Step 205000 ----- CPU = 1967.1018 (sec) ---------------- -TotEng = -3257.2505 KinEng = 654.3610 Temp = 303.2107 -PotEng = -3911.6115 E_bond = 0.4324 E_angle = 1.6873 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8104 -E_coul = 27073.3703 E_long = -31735.9119 Press = 478.4983 -Volume = 10892.6503 -SHAKE stats (type/ave/delta) on step 210000 - 2 0.957028 9.2755e-06 - 2 104.52 0.000720092 ----------------- Step 210000 ----- CPU = 2015.0436 (sec) ---------------- -TotEng = -3305.9432 KinEng = 642.4308 Temp = 297.6826 -PotEng = -3948.3740 E_bond = 0.3480 E_angle = 2.2906 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.8035 -E_coul = 27055.5524 E_long = -31738.3684 Press = -515.1509 -Volume = 11010.5221 -SHAKE stats (type/ave/delta) on step 215000 - 2 0.957046 5.03518e-06 - 2 104.52 0.000416955 ----------------- Step 215000 ----- CPU = 2063.1522 (sec) ---------------- -TotEng = -3337.3438 KinEng = 615.9450 Temp = 285.4099 -PotEng = -3953.2888 E_bond = 0.1704 E_angle = 1.1270 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3993 -E_coul = 27003.0680 E_long = -31740.0535 Press = 523.0144 -Volume = 11077.4546 -SHAKE stats (type/ave/delta) on step 220000 - 2 0.957005 9.18316e-06 - 2 104.52 0.000703892 ----------------- Step 220000 ----- CPU = 2112.5526 (sec) ---------------- -TotEng = -3254.3749 KinEng = 654.6940 Temp = 303.3650 -PotEng = -3909.0689 E_bond = 0.1050 E_angle = 0.8757 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2038 -E_coul = 27095.2404 E_long = -31735.4938 Press = 157.6413 -Volume = 10943.4521 -SHAKE stats (type/ave/delta) on step 225000 - 2 0.957037 5.0528e-06 - 2 104.52 0.000437055 ----------------- Step 225000 ----- CPU = 2161.4006 (sec) ---------------- -TotEng = -3274.5456 KinEng = 651.9825 Temp = 302.1086 -PotEng = -3926.5281 E_bond = 0.1621 E_angle = 2.0057 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5170 -E_coul = 27096.2166 E_long = -31735.4296 Press = -276.1525 -Volume = 10992.1723 -SHAKE stats (type/ave/delta) on step 230000 - 2 0.956981 6.52626e-06 - 2 104.52 0.000617088 ----------------- Step 230000 ----- CPU = 2210.8946 (sec) ---------------- -TotEng = -3319.4746 KinEng = 637.2571 Temp = 295.2853 -PotEng = -3956.7317 E_bond = 0.1287 E_angle = 1.5557 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8887 -E_coul = 27017.2480 E_long = -31737.5527 Press = 557.0290 -Volume = 10820.0249 -SHAKE stats (type/ave/delta) on step 235000 - 2 0.956989 4.93138e-06 - 2 104.52 0.000424092 ----------------- Step 235000 ----- CPU = 2259.6382 (sec) ---------------- -TotEng = -3330.1533 KinEng = 641.9484 Temp = 297.4591 -PotEng = -3972.1016 E_bond = 0.2895 E_angle = 1.1706 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.4588 -E_coul = 27044.9563 E_long = -31738.9769 Press = -473.2057 -Volume = 10949.6219 -SHAKE stats (type/ave/delta) on step 240000 - 2 0.956926 1.05216e-05 - 2 104.52 0.000603143 ----------------- Step 240000 ----- CPU = 2306.9306 (sec) ---------------- -TotEng = -3279.8020 KinEng = 659.6524 Temp = 305.6626 -PotEng = -3939.4544 E_bond = 0.5262 E_angle = 1.5705 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1027 -E_coul = 27056.9445 E_long = -31737.5982 Press = 139.0912 -Volume = 10791.9755 -SHAKE stats (type/ave/delta) on step 245000 - 2 0.957031 7.35633e-06 - 2 104.52 0.000475889 ----------------- Step 245000 ----- CPU = 2355.4588 (sec) ---------------- -TotEng = -3323.0349 KinEng = 650.2333 Temp = 301.2981 -PotEng = -3973.2682 E_bond = 0.0816 E_angle = 2.0098 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5445 -E_coul = 26994.0226 E_long = -31736.9268 Press = 380.5477 -Volume = 10862.3053 -SHAKE stats (type/ave/delta) on step 250000 - 2 0.95702 1.06199e-05 - 2 104.52 0.00076307 ----------------- Step 250000 ----- CPU = 2404.1439 (sec) ---------------- -TotEng = -3239.8790 KinEng = 672.0422 Temp = 311.4036 -PotEng = -3911.9212 E_bond = 0.4667 E_angle = 1.7991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3129 -E_coul = 27091.8170 E_long = -31735.3169 Press = -227.2628 -Volume = 11198.9187 -SHAKE stats (type/ave/delta) on step 255000 - 2 0.957043 5.36448e-06 - 2 104.52 0.000440738 ----------------- Step 255000 ----- CPU = 2450.7723 (sec) ---------------- -TotEng = -3346.9799 KinEng = 617.0453 Temp = 285.9198 -PotEng = -3964.0253 E_bond = 0.0600 E_angle = 1.5093 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7734 -E_coul = 26996.2741 E_long = -31737.6421 Press = 215.4162 -Volume = 11079.9573 -SHAKE stats (type/ave/delta) on step 260000 - 2 0.957015 8.82266e-06 - 2 104.52 0.000495981 ----------------- Step 260000 ----- CPU = 2497.1211 (sec) ---------------- -TotEng = -3263.1994 KinEng = 641.1428 Temp = 297.0858 -PotEng = -3904.3422 E_bond = 0.3283 E_angle = 1.7844 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7976 -E_coul = 27073.8903 E_long = -31735.1427 Press = 840.3867 -Volume = 10880.2420 -SHAKE stats (type/ave/delta) on step 265000 - 2 0.956968 4.74335e-06 - 2 104.52 0.000545374 ----------------- Step 265000 ----- CPU = 2543.9868 (sec) ---------------- -TotEng = -3322.4925 KinEng = 671.4653 Temp = 311.1363 -PotEng = -3993.9578 E_bond = 0.0586 E_angle = 2.1809 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.2043 -E_coul = 26939.6660 E_long = -31738.0676 Press = 711.1618 -Volume = 10885.0947 -SHAKE stats (type/ave/delta) on step 270000 - 2 0.957003 2.44894e-05 - 2 104.52 0.00188634 ----------------- Step 270000 ----- CPU = 2588.8727 (sec) ---------------- -TotEng = -3287.7174 KinEng = 625.0631 Temp = 289.6350 -PotEng = -3912.7805 E_bond = 1.0394 E_angle = 2.0713 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2081 -E_coul = 27101.0123 E_long = -31738.1116 Press = -425.3938 -Volume = 11072.2340 -SHAKE stats (type/ave/delta) on step 275000 - 2 0.957052 2.3755e-05 - 2 104.52 0.00160034 ----------------- Step 275000 ----- CPU = 2633.9923 (sec) ---------------- -TotEng = -3224.8200 KinEng = 659.5250 Temp = 305.6035 -PotEng = -3884.3450 E_bond = 0.7360 E_angle = 1.9736 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.7089 -E_coul = 27175.5178 E_long = -31735.2813 Press = -679.0213 -Volume = 10776.0378 -SHAKE stats (type/ave/delta) on step 280000 - 2 0.95695 5.08589e-06 - 2 104.52 0.000415969 ----------------- Step 280000 ----- CPU = 2681.5578 (sec) ---------------- -TotEng = -3241.9796 KinEng = 670.3438 Temp = 310.6167 -PotEng = -3912.3234 E_bond = 0.0242 E_angle = 1.3693 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7806 -E_coul = 27065.2858 E_long = -31736.7833 Press = 534.9253 -Volume = 11017.9459 -SHAKE stats (type/ave/delta) on step 285000 - 2 0.956993 8.21309e-06 - 2 104.52 0.000554261 ----------------- Step 285000 ----- CPU = 2730.5537 (sec) ---------------- -TotEng = -3279.3795 KinEng = 618.2746 Temp = 286.4894 -PotEng = -3897.6541 E_bond = 0.2725 E_angle = 1.6627 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.8973 -E_coul = 27131.1861 E_long = -31734.6726 Press = -782.1150 -Volume = 11152.8461 -SHAKE stats (type/ave/delta) on step 290000 - 2 0.957073 4.84517e-06 - 2 104.52 0.000410716 ----------------- Step 290000 ----- CPU = 2778.7927 (sec) ---------------- -TotEng = -3261.2564 KinEng = 652.6837 Temp = 302.4335 -PotEng = -3913.9401 E_bond = 0.6450 E_angle = 1.3389 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.5574 -E_coul = 27061.4251 E_long = -31738.9064 Press = 769.6580 -Volume = 11016.7445 -SHAKE stats (type/ave/delta) on step 295000 - 2 0.95705 1.46144e-05 - 2 104.52 0.000867214 ----------------- Step 295000 ----- CPU = 2827.4477 (sec) ---------------- -TotEng = -3315.2966 KinEng = 638.5570 Temp = 295.8876 -PotEng = -3953.8535 E_bond = 0.0947 E_angle = 1.0339 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4254 -E_coul = 27029.5394 E_long = -31735.9470 Press = 3.5273 -Volume = 11046.1634 -SHAKE stats (type/ave/delta) on step 300000 - 2 0.956986 5.34253e-06 - 2 104.52 0.000519314 ----------------- Step 300000 ----- CPU = 2875.8749 (sec) ---------------- -TotEng = -3297.3479 KinEng = 647.9223 Temp = 300.2272 -PotEng = -3945.2702 E_bond = 0.2073 E_angle = 1.3663 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.6468 -E_coul = 27067.4893 E_long = -31735.9798 Press = -400.3429 -Volume = 11021.9097 -SHAKE stats (type/ave/delta) on step 305000 - 2 0.95697 5.68212e-06 - 2 104.52 0.000705387 ----------------- Step 305000 ----- CPU = 2924.5348 (sec) ---------------- -TotEng = -3337.9919 KinEng = 626.2299 Temp = 290.1756 -PotEng = -3964.2219 E_bond = 0.0603 E_angle = 0.6009 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2801 -E_coul = 27018.5038 E_long = -31739.6669 Press = 465.0449 -Volume = 10712.5280 -SHAKE stats (type/ave/delta) on step 310000 - 2 0.956978 4.927e-06 - 2 104.52 0.000490676 ----------------- Step 310000 ----- CPU = 2972.8929 (sec) ---------------- -TotEng = -3300.1638 KinEng = 637.0428 Temp = 295.1860 -PotEng = -3937.2066 E_bond = 0.2224 E_angle = 0.4649 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3123 -E_coul = 27070.4963 E_long = -31736.7025 Press = -438.4283 -Volume = 11178.1311 -SHAKE stats (type/ave/delta) on step 315000 - 2 0.956975 6.44445e-06 - 2 104.52 0.000435982 ----------------- Step 315000 ----- CPU = 3021.1348 (sec) ---------------- -TotEng = -3296.0732 KinEng = 647.2876 Temp = 299.9331 -PotEng = -3943.3608 E_bond = 0.0955 E_angle = 0.9996 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7871 -E_coul = 27058.3446 E_long = -31739.5875 Press = -9.4694 -Volume = 10784.6470 -SHAKE stats (type/ave/delta) on step 320000 - 2 0.956966 6.75268e-06 - 2 104.52 0.000790104 ----------------- Step 320000 ----- CPU = 3069.7838 (sec) ---------------- -TotEng = -3299.7223 KinEng = 647.2103 Temp = 299.8973 -PotEng = -3946.9326 E_bond = 0.1039 E_angle = 0.7728 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6184 -E_coul = 27080.2903 E_long = -31739.7180 Press = -646.8601 -Volume = 10880.1876 -SHAKE stats (type/ave/delta) on step 325000 - 2 0.957028 1.73251e-05 - 2 104.52 0.00151343 ----------------- Step 325000 ----- CPU = 3118.2999 (sec) ---------------- -TotEng = -3332.6281 KinEng = 617.1541 Temp = 285.9702 -PotEng = -3949.7822 E_bond = 0.1253 E_angle = 0.5746 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6613 -E_coul = 27061.1063 E_long = -31737.2497 Press = -548.1481 -Volume = 11023.1265 -SHAKE stats (type/ave/delta) on step 330000 - 2 0.956978 4.87571e-06 - 2 104.52 0.000452563 ----------------- Step 330000 ----- CPU = 3166.5937 (sec) ---------------- -TotEng = -3295.5778 KinEng = 641.4928 Temp = 297.2480 -PotEng = -3937.0706 E_bond = 0.0800 E_angle = 0.9159 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0867 -E_coul = 27020.1922 E_long = -31736.3453 Press = 736.6243 -Volume = 11053.4988 -SHAKE stats (type/ave/delta) on step 335000 - 2 0.957005 8.99351e-06 - 2 104.52 0.000633111 ----------------- Step 335000 ----- CPU = 3215.4436 (sec) ---------------- -TotEng = -3295.7008 KinEng = 649.1201 Temp = 300.7822 -PotEng = -3944.8209 E_bond = 0.0264 E_angle = 0.4985 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1730 -E_coul = 27024.8422 E_long = -31736.3610 Press = 1132.1319 -Volume = 10634.5882 -SHAKE stats (type/ave/delta) on step 340000 - 2 0.957066 7.36676e-06 - 2 104.52 0.000820825 ----------------- Step 340000 ----- CPU = 3263.8025 (sec) ---------------- -TotEng = -3219.7995 KinEng = 629.8161 Temp = 291.8374 -PotEng = -3849.6157 E_bond = 0.2511 E_angle = 0.7575 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 633.5587 -E_coul = 27251.1910 E_long = -31735.3739 Press = -1284.0219 -Volume = 10943.5708 -SHAKE stats (type/ave/delta) on step 345000 - 2 0.957086 5.70767e-06 - 2 104.52 0.000480085 ----------------- Step 345000 ----- CPU = 3312.6746 (sec) ---------------- -TotEng = -3272.5718 KinEng = 643.5958 Temp = 298.2224 -PotEng = -3916.1676 E_bond = 0.4005 E_angle = 0.4802 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7537 -E_coul = 27068.3347 E_long = -31738.1366 Press = 630.5407 -Volume = 10866.4505 -SHAKE stats (type/ave/delta) on step 350000 - 2 0.957034 8.1037e-06 - 2 104.52 0.000678895 ----------------- Step 350000 ----- CPU = 3361.1880 (sec) ---------------- -TotEng = -3246.4503 KinEng = 666.0288 Temp = 308.6172 -PotEng = -3912.4791 E_bond = 0.6735 E_angle = 2.2950 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7094 -E_coul = 27115.7893 E_long = -31736.9463 Press = -130.0815 -Volume = 10784.4104 -SHAKE stats (type/ave/delta) on step 355000 - 2 0.956992 8.32623e-06 - 2 104.52 0.000461083 ----------------- Step 355000 ----- CPU = 3410.1952 (sec) ---------------- -TotEng = -3260.4531 KinEng = 648.6160 Temp = 300.5486 -PotEng = -3909.0691 E_bond = 1.2653 E_angle = 1.9640 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.9928 -E_coul = 27073.3959 E_long = -31733.6870 Press = 772.6068 -Volume = 10712.4453 -SHAKE stats (type/ave/delta) on step 360000 - 2 0.957014 6.15488e-06 - 2 104.52 0.000565192 ----------------- Step 360000 ----- CPU = 3459.6268 (sec) ---------------- -TotEng = -3313.4922 KinEng = 635.8635 Temp = 294.6396 -PotEng = -3949.3558 E_bond = 0.2244 E_angle = 0.9055 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4359 -E_coul = 27003.4670 E_long = -31735.3884 Press = 779.8066 -Volume = 10811.8121 -SHAKE stats (type/ave/delta) on step 365000 - 2 0.956992 5.51843e-06 - 2 104.52 0.000478838 ----------------- Step 365000 ----- CPU = 3508.1300 (sec) ---------------- -TotEng = -3285.0488 KinEng = 620.2425 Temp = 287.4012 -PotEng = -3905.2913 E_bond = 0.1308 E_angle = 2.0353 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5250 -E_coul = 27135.1094 E_long = -31736.0918 Press = -714.0830 -Volume = 10899.2186 -SHAKE stats (type/ave/delta) on step 370000 - 2 0.957001 9.6802e-06 - 2 104.52 0.000959553 ----------------- Step 370000 ----- CPU = 3556.3942 (sec) ---------------- -TotEng = -3292.7576 KinEng = 629.1651 Temp = 291.5357 -PotEng = -3921.9227 E_bond = 0.3077 E_angle = 0.7828 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.8487 -E_coul = 27110.7535 E_long = -31736.6154 Press = -348.4454 -Volume = 10891.9770 -SHAKE stats (type/ave/delta) on step 375000 - 2 0.957019 5.03595e-06 - 2 104.52 0.000408806 ----------------- Step 375000 ----- CPU = 3604.9668 (sec) ---------------- -TotEng = -3346.2108 KinEng = 644.3284 Temp = 298.5619 -PotEng = -3990.5392 E_bond = 1.4167 E_angle = 1.8446 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9027 -E_coul = 27032.4492 E_long = -31739.1523 Press = -1078.4956 -Volume = 10872.8716 -SHAKE stats (type/ave/delta) on step 380000 - 2 0.957014 6.59509e-06 - 2 104.52 0.000653493 ----------------- Step 380000 ----- CPU = 3653.7141 (sec) ---------------- -TotEng = -3318.2089 KinEng = 659.8605 Temp = 305.7590 -PotEng = -3978.0694 E_bond = 0.9925 E_angle = 2.4501 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2163 -E_coul = 27039.5104 E_long = -31738.2388 Press = -581.8468 -Volume = 10952.4952 -SHAKE stats (type/ave/delta) on step 385000 - 2 0.957046 8.61881e-06 - 2 104.52 0.000865287 ----------------- Step 385000 ----- CPU = 3704.0470 (sec) ---------------- -TotEng = -3288.0682 KinEng = 669.5886 Temp = 310.2667 -PotEng = -3957.6568 E_bond = 0.1384 E_angle = 2.4553 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9085 -E_coul = 27026.2168 E_long = -31738.3757 Press = 428.5714 -Volume = 10783.1475 -SHAKE stats (type/ave/delta) on step 390000 - 2 0.956979 8.28436e-06 - 2 104.52 0.000851922 ----------------- Step 390000 ----- CPU = 3749.2460 (sec) ---------------- -TotEng = -3290.8859 KinEng = 626.2016 Temp = 290.1625 -PotEng = -3917.0875 E_bond = 0.6045 E_angle = 2.9547 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1380 -E_coul = 27058.7904 E_long = -31735.5751 Press = 107.5843 -Volume = 11233.7445 -SHAKE stats (type/ave/delta) on step 395000 - 2 0.956969 5.49049e-06 - 2 104.52 0.000458352 ----------------- Step 395000 ----- CPU = 3793.8793 (sec) ---------------- -TotEng = -3280.4823 KinEng = 661.6336 Temp = 306.5806 -PotEng = -3942.1159 E_bond = 1.1661 E_angle = 0.7305 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.7926 -E_coul = 27104.5220 E_long = -31737.3270 Press = -969.3715 -Volume = 10738.9832 -SHAKE stats (type/ave/delta) on step 400000 - 2 0.956951 5.86779e-06 - 2 104.52 0.000541001 ----------------- Step 400000 ----- CPU = 3839.3049 (sec) ---------------- -TotEng = -3273.3258 KinEng = 631.2917 Temp = 292.5211 -PotEng = -3904.6175 E_bond = 0.1001 E_angle = 4.5799 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.7905 -E_coul = 27150.8030 E_long = -31734.8910 Press = -1089.0884 -Volume = 11052.8720 -SHAKE stats (type/ave/delta) on step 405000 - 2 0.956975 4.63424e-06 - 2 104.52 0.000459991 ----------------- Step 405000 ----- CPU = 3888.5501 (sec) ---------------- -TotEng = -3259.8100 KinEng = 630.1482 Temp = 291.9912 -PotEng = -3889.9582 E_bond = 0.1335 E_angle = 1.8416 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.1188 -E_coul = 27137.9658 E_long = -31735.0178 Press = -260.3248 -Volume = 10941.1107 -SHAKE stats (type/ave/delta) on step 410000 - 2 0.957016 6.98333e-06 - 2 104.52 0.000692676 ----------------- Step 410000 ----- CPU = 3937.0589 (sec) ---------------- -TotEng = -3271.0420 KinEng = 632.0459 Temp = 292.8706 -PotEng = -3903.0879 E_bond = 0.1187 E_angle = 2.1870 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2430 -E_coul = 27105.3953 E_long = -31739.0320 Press = 472.1840 -Volume = 10781.3268 -SHAKE stats (type/ave/delta) on step 415000 - 2 0.956951 4.05832e-06 - 2 104.52 0.000370053 ----------------- Step 415000 ----- CPU = 3986.0853 (sec) ---------------- -TotEng = -3252.1724 KinEng = 657.9258 Temp = 304.8625 -PotEng = -3910.0983 E_bond = 0.5271 E_angle = 0.7096 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0186 -E_coul = 27112.2423 E_long = -31736.5959 Press = 2.9874 -Volume = 10855.6127 -SHAKE stats (type/ave/delta) on step 420000 - 2 0.956953 8.05814e-06 - 2 104.52 0.000738544 ----------------- Step 420000 ----- CPU = 4035.6343 (sec) ---------------- -TotEng = -3373.4114 KinEng = 633.8190 Temp = 293.6922 -PotEng = -4007.2305 E_bond = 1.6560 E_angle = 1.4362 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.0746 -E_coul = 26946.6800 E_long = -31739.0772 Press = 167.4820 -Volume = 10677.2101 -SHAKE stats (type/ave/delta) on step 425000 - 2 0.956984 9.73831e-06 - 2 104.52 0.000870894 ----------------- Step 425000 ----- CPU = 4084.8431 (sec) ---------------- -TotEng = -3249.3321 KinEng = 679.6507 Temp = 314.9292 -PotEng = -3928.9828 E_bond = 0.2302 E_angle = 2.2612 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.7510 -E_coul = 27107.7834 E_long = -31738.0086 Press = -498.9518 -Volume = 10931.1166 -SHAKE stats (type/ave/delta) on step 430000 - 2 0.957043 8.44971e-06 - 2 104.52 0.000573258 ----------------- Step 430000 ----- CPU = 4137.4861 (sec) ---------------- -TotEng = -3281.3727 KinEng = 656.4370 Temp = 304.1727 -PotEng = -3937.8097 E_bond = 1.4310 E_angle = 1.7355 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.8292 -E_coul = 27049.2344 E_long = -31738.0398 Press = 78.5216 -Volume = 10809.6204 -SHAKE stats (type/ave/delta) on step 435000 - 2 0.957017 4.6223e-06 - 2 104.52 0.000495876 ----------------- Step 435000 ----- CPU = 4186.5830 (sec) ---------------- -TotEng = -3242.8309 KinEng = 675.9029 Temp = 313.1926 -PotEng = -3918.7338 E_bond = 0.1696 E_angle = 2.3928 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.4822 -E_coul = 27118.7188 E_long = -31737.4971 Press = -768.2445 -Volume = 10998.1783 -SHAKE stats (type/ave/delta) on step 440000 - 2 0.957011 6.29869e-06 - 2 104.52 0.000457296 ----------------- Step 440000 ----- CPU = 4235.8324 (sec) ---------------- -TotEng = -3246.3175 KinEng = 652.7857 Temp = 302.4808 -PotEng = -3899.1032 E_bond = 0.4741 E_angle = 1.2318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6523 -E_coul = 27114.0300 E_long = -31733.4915 Press = 54.4052 -Volume = 10767.6215 -SHAKE stats (type/ave/delta) on step 445000 - 2 0.957047 7.49404e-06 - 2 104.52 0.000623454 ----------------- Step 445000 ----- CPU = 4285.1727 (sec) ---------------- -TotEng = -3262.0602 KinEng = 660.4567 Temp = 306.0353 -PotEng = -3922.5169 E_bond = 0.3623 E_angle = 2.4148 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6630 -E_coul = 27061.2358 E_long = -31738.1928 Press = 478.0984 -Volume = 10882.2957 -SHAKE stats (type/ave/delta) on step 450000 - 2 0.956994 1.2224e-05 - 2 104.52 0.00105909 ----------------- Step 450000 ----- CPU = 4333.5508 (sec) ---------------- -TotEng = -3299.0142 KinEng = 613.2751 Temp = 284.1728 -PotEng = -3912.2892 E_bond = 0.3207 E_angle = 2.1195 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8265 -E_coul = 27063.7890 E_long = -31734.3449 Press = 61.4815 -Volume = 11258.0807 -SHAKE stats (type/ave/delta) on step 455000 - 2 0.956987 6.02372e-06 - 2 104.52 0.0005195 ----------------- Step 455000 ----- CPU = 4382.2615 (sec) ---------------- -TotEng = -3307.7741 KinEng = 648.7607 Temp = 300.6157 -PotEng = -3956.5348 E_bond = 0.9182 E_angle = 2.1642 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1109 -E_coul = 27042.5420 E_long = -31737.2702 Press = -483.1812 -Volume = 11020.0782 -SHAKE stats (type/ave/delta) on step 460000 - 2 0.956987 8.9005e-06 - 2 104.52 0.000669093 ----------------- Step 460000 ----- CPU = 4430.8527 (sec) ---------------- -TotEng = -3343.5339 KinEng = 651.1486 Temp = 301.7222 -PotEng = -3994.6825 E_bond = 0.3370 E_angle = 2.5204 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8258 -E_coul = 26988.3442 E_long = -31736.7100 Press = -390.0611 -Volume = 11142.5047 -SHAKE stats (type/ave/delta) on step 465000 - 2 0.95698 9.78183e-06 - 2 104.52 0.000726445 ----------------- Step 465000 ----- CPU = 4477.9168 (sec) ---------------- -TotEng = -3336.9544 KinEng = 661.8629 Temp = 306.6869 -PotEng = -3998.8173 E_bond = 0.2092 E_angle = 2.4254 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4747 -E_coul = 26990.0166 E_long = -31734.9433 Press = -615.1866 -Volume = 11060.8749 -SHAKE stats (type/ave/delta) on step 470000 - 2 0.956982 5.50053e-06 - 2 104.52 0.000458926 ----------------- Step 470000 ----- CPU = 4524.7762 (sec) ---------------- -TotEng = -3241.6498 KinEng = 637.9878 Temp = 295.6239 -PotEng = -3879.6377 E_bond = 0.3390 E_angle = 0.6506 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2331 -E_coul = 27165.7496 E_long = -31736.6100 Press = -457.2133 -Volume = 11156.7255 -SHAKE stats (type/ave/delta) on step 475000 - 2 0.956975 6.09678e-06 - 2 104.52 0.00060886 ----------------- Step 475000 ----- CPU = 4571.3627 (sec) ---------------- -TotEng = -3322.1178 KinEng = 631.2789 Temp = 292.5152 -PotEng = -3953.3967 E_bond = 0.1151 E_angle = 1.0275 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8916 -E_coul = 27040.4028 E_long = -31735.8337 Press = -346.8495 -Volume = 10985.7074 -SHAKE stats (type/ave/delta) on step 480000 - 2 0.95702 1.11489e-05 - 2 104.52 0.000501159 ----------------- Step 480000 ----- CPU = 4618.8486 (sec) ---------------- -TotEng = -3274.1908 KinEng = 660.4297 Temp = 306.0228 -PotEng = -3934.6205 E_bond = 1.5379 E_angle = 1.5134 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.5003 -E_coul = 27012.4953 E_long = -31735.6675 Press = 1335.5467 -Volume = 10834.8938 -SHAKE stats (type/ave/delta) on step 485000 - 2 0.95699 7.69195e-06 - 2 104.52 0.000668182 ----------------- Step 485000 ----- CPU = 4666.2549 (sec) ---------------- -TotEng = -3262.7448 KinEng = 660.0522 Temp = 305.8479 -PotEng = -3922.7971 E_bond = 0.1804 E_angle = 0.7676 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0946 -E_coul = 27082.6033 E_long = -31737.4429 Press = -199.4004 -Volume = 11290.7315 -SHAKE stats (type/ave/delta) on step 490000 - 2 0.957051 8.84509e-06 - 2 104.52 0.000808004 ----------------- Step 490000 ----- CPU = 4713.6501 (sec) ---------------- -TotEng = -3344.6546 KinEng = 624.8327 Temp = 289.5282 -PotEng = -3969.4873 E_bond = 0.8212 E_angle = 1.1622 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3658 -E_coul = 27020.4104 E_long = -31738.2470 Press = 409.6071 -Volume = 10791.8278 -SHAKE stats (type/ave/delta) on step 495000 - 2 0.957044 4.56807e-06 - 2 104.52 0.000419893 ----------------- Step 495000 ----- CPU = 4761.1711 (sec) ---------------- -TotEng = -3271.7087 KinEng = 643.8236 Temp = 298.3280 -PotEng = -3915.5323 E_bond = 0.3438 E_angle = 1.9874 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3628 -E_coul = 27096.4128 E_long = -31737.6391 Press = -353.4733 -Volume = 11009.7599 -SHAKE stats (type/ave/delta) on step 500000 - 2 0.956991 8.63469e-06 - 2 104.52 0.000828753 ----------------- Step 500000 ----- CPU = 4809.9326 (sec) ---------------- -TotEng = -3260.3599 KinEng = 674.6947 Temp = 312.6327 -PotEng = -3935.0546 E_bond = 0.6658 E_angle = 0.5298 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5172 -E_coul = 27087.8301 E_long = -31737.5975 Press = -713.5000 -Volume = 11124.8555 -SHAKE stats (type/ave/delta) on step 505000 - 2 0.957006 5.84627e-06 - 2 104.52 0.000458717 ----------------- Step 505000 ----- CPU = 4857.2273 (sec) ---------------- -TotEng = -3304.2558 KinEng = 653.1391 Temp = 302.6445 -PotEng = -3957.3949 E_bond = 0.5788 E_angle = 1.3818 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.2410 -E_coul = 27005.6537 E_long = -31735.2501 Press = 653.4642 -Volume = 10782.4164 -SHAKE stats (type/ave/delta) on step 510000 - 2 0.957048 4.48921e-06 - 2 104.52 0.000509265 ----------------- Step 510000 ----- CPU = 4904.1629 (sec) ---------------- -TotEng = -3293.6183 KinEng = 659.3135 Temp = 305.5055 -PotEng = -3952.9317 E_bond = 1.6527 E_angle = 1.5647 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.1979 -E_coul = 27019.9663 E_long = -31738.3134 Press = 56.9969 -Volume = 11012.8592 -SHAKE stats (type/ave/delta) on step 515000 - 2 0.956967 6.71726e-06 - 2 104.52 0.000541522 ----------------- Step 515000 ----- CPU = 4949.8900 (sec) ---------------- -TotEng = -3242.9252 KinEng = 689.9725 Temp = 319.7120 -PotEng = -3932.8977 E_bond = 0.2898 E_angle = 2.8102 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0751 -E_coul = 27031.9326 E_long = -31737.0055 Press = 729.9840 -Volume = 10869.6685 -SHAKE stats (type/ave/delta) on step 520000 - 2 0.957013 6.56296e-06 - 2 104.52 0.000501103 ----------------- Step 520000 ----- CPU = 4995.6627 (sec) ---------------- -TotEng = -3293.6638 KinEng = 650.2473 Temp = 301.3046 -PotEng = -3943.9112 E_bond = 0.2120 E_angle = 1.4162 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.7695 -E_coul = 27032.4466 E_long = -31736.7555 Press = 662.8957 -Volume = 10829.7459 -SHAKE stats (type/ave/delta) on step 525000 - 2 0.957036 6.42912e-06 - 2 104.52 0.000452223 ----------------- Step 525000 ----- CPU = 5041.4149 (sec) ---------------- -TotEng = -3330.9128 KinEng = 615.7198 Temp = 285.3056 -PotEng = -3946.6327 E_bond = 0.0431 E_angle = 2.2611 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.2606 -E_coul = 27096.9383 E_long = -31737.1358 Press = -923.1458 -Volume = 11046.6674 -SHAKE stats (type/ave/delta) on step 530000 - 2 0.957061 7.95756e-06 - 2 104.52 0.000532457 ----------------- Step 530000 ----- CPU = 5089.6799 (sec) ---------------- -TotEng = -3264.3850 KinEng = 621.3875 Temp = 287.9318 -PotEng = -3885.7725 E_bond = 0.2857 E_angle = 3.1816 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8664 -E_coul = 27128.0458 E_long = -31735.1521 Press = -288.5803 -Volume = 11139.3826 -SHAKE stats (type/ave/delta) on step 535000 - 2 0.957022 7.61916e-06 - 2 104.52 0.000808932 ----------------- Step 535000 ----- CPU = 5137.4779 (sec) ---------------- -TotEng = -3315.0353 KinEng = 641.9741 Temp = 297.4710 -PotEng = -3957.0093 E_bond = 0.4205 E_angle = 1.7196 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4042 -E_coul = 27071.8316 E_long = -31737.3853 Press = -752.4177 -Volume = 10981.3564 -SHAKE stats (type/ave/delta) on step 540000 - 2 0.956966 1.35687e-05 - 2 104.52 0.00122103 ----------------- Step 540000 ----- CPU = 5184.3433 (sec) ---------------- -TotEng = -3282.7617 KinEng = 648.4848 Temp = 300.4878 -PotEng = -3931.2465 E_bond = 0.7607 E_angle = 0.8254 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0558 -E_coul = 27025.3485 E_long = -31736.2369 Press = 756.0638 -Volume = 11167.3623 -SHAKE stats (type/ave/delta) on step 545000 - 2 0.956989 1.07362e-05 - 2 104.52 0.000809491 ----------------- Step 545000 ----- CPU = 5232.3061 (sec) ---------------- -TotEng = -3271.6181 KinEng = 677.1060 Temp = 313.7500 -PotEng = -3948.7241 E_bond = 0.2094 E_angle = 1.2737 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.6301 -E_coul = 27054.6852 E_long = -31737.5224 Press = 76.3684 -Volume = 10972.5287 -SHAKE stats (type/ave/delta) on step 550000 - 2 0.957064 7.45279e-06 - 2 104.52 0.000537593 ----------------- Step 550000 ----- CPU = 5279.2731 (sec) ---------------- -TotEng = -3303.0612 KinEng = 659.6100 Temp = 305.6429 -PotEng = -3962.6712 E_bond = 0.1593 E_angle = 1.1800 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.0004 -E_coul = 27020.7271 E_long = -31736.7381 Press = 58.1078 -Volume = 10884.6243 -SHAKE stats (type/ave/delta) on step 555000 - 2 0.95702 1.31433e-05 - 2 104.52 0.000835434 ----------------- Step 555000 ----- CPU = 5326.7542 (sec) ---------------- -TotEng = -3291.0264 KinEng = 654.2868 Temp = 303.1763 -PotEng = -3945.3133 E_bond = 0.4425 E_angle = 0.6121 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.4245 -E_coul = 27031.6705 E_long = -31736.4628 Press = -5.5604 -Volume = 10999.6353 -SHAKE stats (type/ave/delta) on step 560000 - 2 0.956993 6.54949e-06 - 2 104.52 0.000745404 ----------------- Step 560000 ----- CPU = 5375.4073 (sec) ---------------- -TotEng = -3265.6512 KinEng = 642.2693 Temp = 297.6078 -PotEng = -3907.9205 E_bond = 0.4311 E_angle = 1.0226 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.5693 -E_coul = 27151.8338 E_long = -31736.7774 Press = -621.0268 -Volume = 10904.5766 -SHAKE stats (type/ave/delta) on step 565000 - 2 0.956983 1.5896e-05 - 2 104.52 0.000975904 ----------------- Step 565000 ----- CPU = 5424.1959 (sec) ---------------- -TotEng = -3261.9352 KinEng = 652.9975 Temp = 302.5789 -PotEng = -3914.9328 E_bond = 0.5013 E_angle = 1.0113 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.0568 -E_coul = 27113.9436 E_long = -31736.4457 Press = -595.7914 -Volume = 10934.2760 -SHAKE stats (type/ave/delta) on step 570000 - 2 0.957002 5.52398e-06 - 2 104.52 0.000394741 ----------------- Step 570000 ----- CPU = 5472.9402 (sec) ---------------- -TotEng = -3293.0019 KinEng = 630.9970 Temp = 292.3846 -PotEng = -3923.9989 E_bond = 0.2881 E_angle = 1.6189 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.6072 -E_coul = 27098.7855 E_long = -31735.2985 Press = -703.0074 -Volume = 11057.7729 -SHAKE stats (type/ave/delta) on step 575000 - 2 0.956994 5.23565e-06 - 2 104.52 0.000403578 ----------------- Step 575000 ----- CPU = 5520.3416 (sec) ---------------- -TotEng = -3238.4544 KinEng = 645.8540 Temp = 299.2688 -PotEng = -3884.3084 E_bond = 3.0361 E_angle = 1.5387 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3341 -E_coul = 27121.2787 E_long = -31737.4961 Press = -486.1457 -Volume = 11173.3613 -SHAKE stats (type/ave/delta) on step 580000 - 2 0.957011 5.03439e-06 - 2 104.52 0.000404145 ----------------- Step 580000 ----- CPU = 5568.9516 (sec) ---------------- -TotEng = -3305.8920 KinEng = 632.6991 Temp = 293.1733 -PotEng = -3938.5911 E_bond = 0.9338 E_angle = 1.8281 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.0542 -E_coul = 27119.0939 E_long = -31739.5011 Press = -1031.8731 -Volume = 10904.9162 -SHAKE stats (type/ave/delta) on step 585000 - 2 0.957022 5.13613e-06 - 2 104.52 0.000597267 ----------------- Step 585000 ----- CPU = 5616.0280 (sec) ---------------- -TotEng = -3349.4541 KinEng = 640.9815 Temp = 297.0111 -PotEng = -3990.4356 E_bond = 0.1689 E_angle = 1.6397 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.5718 -E_coul = 26963.7885 E_long = -31736.6046 Press = 279.5246 -Volume = 10997.4550 -SHAKE stats (type/ave/delta) on step 590000 - 2 0.956999 5.12121e-06 - 2 104.52 0.000428482 ----------------- Step 590000 ----- CPU = 5664.3035 (sec) ---------------- -TotEng = -3304.1872 KinEng = 640.6962 Temp = 296.8789 -PotEng = -3944.8835 E_bond = 0.6694 E_angle = 1.5188 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.7789 -E_coul = 27023.9775 E_long = -31735.8280 Press = 729.6177 -Volume = 10869.8402 -SHAKE stats (type/ave/delta) on step 595000 - 2 0.95697 4.76793e-06 - 2 104.52 0.00042217 ----------------- Step 595000 ----- CPU = 5711.9929 (sec) ---------------- -TotEng = -3318.2179 KinEng = 659.9521 Temp = 305.8015 -PotEng = -3978.1700 E_bond = 2.3420 E_angle = 4.3113 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2758 -E_coul = 27020.0916 E_long = -31738.1906 Press = -733.9966 -Volume = 10919.4034 -SHAKE stats (type/ave/delta) on step 600000 - 2 0.956974 4.81476e-06 - 2 104.52 0.000388134 ----------------- Step 600000 ----- CPU = 5760.5320 (sec) ---------------- -TotEng = -3268.7744 KinEng = 623.1896 Temp = 288.7668 -PotEng = -3891.9639 E_bond = 0.3876 E_angle = 0.4578 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.1592 -E_coul = 27173.9682 E_long = -31738.9367 Press = -1013.3035 -Volume = 10991.0692 -SHAKE stats (type/ave/delta) on step 605000 - 2 0.957001 5.03021e-06 - 2 104.52 0.000602476 ----------------- Step 605000 ----- CPU = 5809.2536 (sec) ---------------- -TotEng = -3298.6954 KinEng = 647.7874 Temp = 300.1647 -PotEng = -3946.4828 E_bond = 0.0425 E_angle = 1.6622 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3288 -E_coul = 27058.3914 E_long = -31737.9076 Press = -312.8014 -Volume = 10953.9862 -SHAKE stats (type/ave/delta) on step 610000 - 2 0.957087 5.35441e-06 - 2 104.52 0.000446057 ----------------- Step 610000 ----- CPU = 5858.8384 (sec) ---------------- -TotEng = -3262.8429 KinEng = 635.5076 Temp = 294.4746 -PotEng = -3898.3506 E_bond = 0.7113 E_angle = 1.8787 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.7674 -E_coul = 27122.8533 E_long = -31733.5613 Press = -608.9595 -Volume = 11147.1644 -SHAKE stats (type/ave/delta) on step 615000 - 2 0.957015 8.5301e-06 - 2 104.52 0.000944159 ----------------- Step 615000 ----- CPU = 5907.1401 (sec) ---------------- -TotEng = -3313.0552 KinEng = 655.9955 Temp = 303.9681 -PotEng = -3969.0507 E_bond = 0.7572 E_angle = 1.5288 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8674 -E_coul = 27013.3718 E_long = -31738.5760 Press = 316.3048 -Volume = 10829.0191 -SHAKE stats (type/ave/delta) on step 620000 - 2 0.957011 5.68359e-06 - 2 104.52 0.000387917 ----------------- Step 620000 ----- CPU = 5955.7176 (sec) ---------------- -TotEng = -3317.7979 KinEng = 623.2702 Temp = 288.8042 -PotEng = -3941.0681 E_bond = 0.0655 E_angle = 0.7292 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.2170 -E_coul = 27116.9268 E_long = -31737.0066 Press = -1136.6353 -Volume = 10941.0239 -SHAKE stats (type/ave/delta) on step 625000 - 2 0.957084 1.01098e-05 - 2 104.52 0.000837614 ----------------- Step 625000 ----- CPU = 6003.5517 (sec) ---------------- -TotEng = -3242.1027 KinEng = 677.4362 Temp = 313.9030 -PotEng = -3919.5388 E_bond = 0.3099 E_angle = 2.1646 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3097 -E_coul = 27061.7245 E_long = -31734.0474 Press = 453.3772 -Volume = 10921.7687 -SHAKE stats (type/ave/delta) on step 630000 - 2 0.95697 7.08786e-06 - 2 104.52 0.000550137 ----------------- Step 630000 ----- CPU = 6048.9977 (sec) ---------------- -TotEng = -3301.7001 KinEng = 614.4080 Temp = 284.6977 -PotEng = -3916.1081 E_bond = 0.3336 E_angle = 1.7334 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2708 -E_coul = 27079.7654 E_long = -31738.2113 Press = -143.5267 -Volume = 11119.5943 -SHAKE stats (type/ave/delta) on step 635000 - 2 0.95704 4.81999e-06 - 2 104.52 0.00037957 ----------------- Step 635000 ----- CPU = 6095.2725 (sec) ---------------- -TotEng = -3283.1947 KinEng = 663.2851 Temp = 307.3458 -PotEng = -3946.4797 E_bond = 0.0111 E_angle = 3.5488 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6411 -E_coul = 27052.0780 E_long = -31735.7587 Press = -362.7774 -Volume = 11123.9713 -SHAKE stats (type/ave/delta) on step 640000 - 2 0.95697 4.69383e-06 - 2 104.52 0.000447864 ----------------- Step 640000 ----- CPU = 6141.0714 (sec) ---------------- -TotEng = -3229.7935 KinEng = 661.3159 Temp = 306.4334 -PotEng = -3891.1094 E_bond = 0.3129 E_angle = 4.0022 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6875 -E_coul = 27065.3360 E_long = -31734.4480 Press = 809.7617 -Volume = 10990.2942 -SHAKE stats (type/ave/delta) on step 645000 - 2 0.956976 6.49576e-06 - 2 104.52 0.000630388 ----------------- Step 645000 ----- CPU = 6186.9790 (sec) ---------------- -TotEng = -3313.9684 KinEng = 641.7348 Temp = 297.3601 -PotEng = -3955.7032 E_bond = 0.4298 E_angle = 2.8922 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6185 -E_coul = 27007.6948 E_long = -31736.3386 Press = 432.8490 -Volume = 10841.1593 -SHAKE stats (type/ave/delta) on step 650000 - 2 0.957029 4.8344e-06 - 2 104.52 0.000430669 ----------------- Step 650000 ----- CPU = 6233.0802 (sec) ---------------- -TotEng = -3208.0381 KinEng = 656.3444 Temp = 304.1298 -PotEng = -3864.3825 E_bond = 0.1699 E_angle = 3.0744 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7112 -E_coul = 27159.3435 E_long = -31738.6814 Press = -121.3845 -Volume = 11204.4302 -SHAKE stats (type/ave/delta) on step 655000 - 2 0.957023 7.01449e-06 - 2 104.52 0.000692141 ----------------- Step 655000 ----- CPU = 6281.8413 (sec) ---------------- -TotEng = -3286.9484 KinEng = 660.0441 Temp = 305.8441 -PotEng = -3946.9925 E_bond = 0.4925 E_angle = 1.4769 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0937 -E_coul = 27055.1500 E_long = -31737.2056 Press = -211.8370 -Volume = 11049.7726 -SHAKE stats (type/ave/delta) on step 660000 - 2 0.957018 7.42666e-06 - 2 104.52 0.0006365 ----------------- Step 660000 ----- CPU = 6330.0046 (sec) ---------------- -TotEng = -3272.8930 KinEng = 646.9505 Temp = 299.7769 -PotEng = -3919.8435 E_bond = 0.2306 E_angle = 1.7247 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2327 -E_coul = 27057.3037 E_long = -31734.3352 Press = 32.9459 -Volume = 11184.5705 -SHAKE stats (type/ave/delta) on step 665000 - 2 0.957074 6.76684e-06 - 2 104.52 0.000684115 ----------------- Step 665000 ----- CPU = 6378.1533 (sec) ---------------- -TotEng = -3284.9055 KinEng = 683.0558 Temp = 316.5070 -PotEng = -3967.9613 E_bond = 0.5619 E_angle = 0.7440 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0797 -E_coul = 27008.9252 E_long = -31734.2722 Press = 68.1396 -Volume = 10930.8499 -SHAKE stats (type/ave/delta) on step 670000 - 2 0.957016 1.64372e-05 - 2 104.52 0.00123774 ----------------- Step 670000 ----- CPU = 6427.6088 (sec) ---------------- -TotEng = -3264.3151 KinEng = 669.0073 Temp = 309.9974 -PotEng = -3933.3225 E_bond = 2.1593 E_angle = 1.5556 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9152 -E_coul = 27048.2578 E_long = -31736.2103 Press = -28.3427 -Volume = 11105.5920 -SHAKE stats (type/ave/delta) on step 675000 - 2 0.957017 6.58807e-06 - 2 104.52 0.000599524 ----------------- Step 675000 ----- CPU = 6476.2651 (sec) ---------------- -TotEng = -3346.3335 KinEng = 643.0427 Temp = 297.9662 -PotEng = -3989.3762 E_bond = 0.4879 E_angle = 2.5155 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1286 -E_coul = 26988.0596 E_long = -31740.5679 Press = 122.9091 -Volume = 10976.3610 -SHAKE stats (type/ave/delta) on step 680000 - 2 0.95701 7.03337e-06 - 2 104.52 0.000466886 ----------------- Step 680000 ----- CPU = 6524.4854 (sec) ---------------- -TotEng = -3276.5446 KinEng = 658.1143 Temp = 304.9499 -PotEng = -3934.6589 E_bond = 1.2394 E_angle = 1.6440 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.1260 -E_coul = 27119.2487 E_long = -31739.9170 Press = -1740.5122 -Volume = 11271.9340 -SHAKE stats (type/ave/delta) on step 685000 - 2 0.957025 1.17754e-05 - 2 104.52 0.00111883 ----------------- Step 685000 ----- CPU = 6572.8343 (sec) ---------------- -TotEng = -3276.4089 KinEng = 653.1273 Temp = 302.6391 -PotEng = -3929.5362 E_bond = 0.2500 E_angle = 2.2196 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.5816 -E_coul = 26997.6477 E_long = -31733.2351 Press = 1268.3477 -Volume = 10896.9503 -SHAKE stats (type/ave/delta) on step 690000 - 2 0.956987 1.0538e-05 - 2 104.52 0.000759119 ----------------- Step 690000 ----- CPU = 6621.5912 (sec) ---------------- -TotEng = -3283.7584 KinEng = 651.5480 Temp = 301.9073 -PotEng = -3935.3064 E_bond = 1.0996 E_angle = 3.0684 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5772 -E_coul = 27076.7360 E_long = -31737.7876 Press = -452.5598 -Volume = 10912.7155 -SHAKE stats (type/ave/delta) on step 695000 - 2 0.957013 4.97016e-06 - 2 104.52 0.000409833 ----------------- Step 695000 ----- CPU = 6670.5460 (sec) ---------------- -TotEng = -3354.2193 KinEng = 621.4752 Temp = 287.9725 -PotEng = -3975.6946 E_bond = 0.4964 E_angle = 1.4535 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.8801 -E_coul = 26989.7208 E_long = -31737.2454 Press = 319.2131 -Volume = 10925.2025 -SHAKE stats (type/ave/delta) on step 700000 - 2 0.957004 6.54071e-06 - 2 104.52 0.000696233 ----------------- Step 700000 ----- CPU = 6720.7371 (sec) ---------------- -TotEng = -3278.7998 KinEng = 667.0668 Temp = 309.0982 -PotEng = -3945.8666 E_bond = 0.4429 E_angle = 1.5173 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2897 -E_coul = 27029.9037 E_long = -31737.0203 Press = 164.9725 -Volume = 11033.5266 -SHAKE stats (type/ave/delta) on step 705000 - 2 0.956981 7.78993e-06 - 2 104.52 0.000582881 ----------------- Step 705000 ----- CPU = 6770.3235 (sec) ---------------- -TotEng = -3234.0752 KinEng = 668.3040 Temp = 309.6715 -PotEng = -3902.3792 E_bond = 0.1158 E_angle = 2.8403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 654.6531 -E_coul = 27179.7770 E_long = -31739.7655 Press = -1190.2588 -Volume = 10922.1230 -SHAKE stats (type/ave/delta) on step 710000 - 2 0.957051 5.67787e-06 - 2 104.52 0.000380921 ----------------- Step 710000 ----- CPU = 6819.3175 (sec) ---------------- -TotEng = -3284.8609 KinEng = 637.2246 Temp = 295.2702 -PotEng = -3922.0854 E_bond = 0.2248 E_angle = 1.5491 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2154 -E_coul = 27069.0520 E_long = -31732.1268 Press = -49.2904 -Volume = 10954.1536 -SHAKE stats (type/ave/delta) on step 715000 - 2 0.956991 8.7121e-06 - 2 104.52 0.000679366 ----------------- Step 715000 ----- CPU = 6867.7963 (sec) ---------------- -TotEng = -3278.7391 KinEng = 619.8527 Temp = 287.2206 -PotEng = -3898.5918 E_bond = 0.3434 E_angle = 2.7711 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2937 -E_coul = 27068.0208 E_long = -31734.0207 Press = 554.1986 -Volume = 11068.1725 -SHAKE stats (type/ave/delta) on step 720000 - 2 0.956995 6.22077e-06 - 2 104.52 0.000747947 ----------------- Step 720000 ----- CPU = 6916.2763 (sec) ---------------- -TotEng = -3318.2098 KinEng = 659.0284 Temp = 305.3735 -PotEng = -3977.2383 E_bond = 0.3714 E_angle = 0.4646 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0190 -E_coul = 27000.8016 E_long = -31736.8949 Press = 616.1958 -Volume = 10698.1853 -SHAKE stats (type/ave/delta) on step 725000 - 2 0.957058 4.38174e-06 - 2 104.52 0.000386026 ----------------- Step 725000 ----- CPU = 6964.0737 (sec) ---------------- -TotEng = -3302.4961 KinEng = 665.1975 Temp = 308.2320 -PotEng = -3967.6936 E_bond = 0.6776 E_angle = 1.3515 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6150 -E_coul = 27012.7622 E_long = -31737.0999 Press = 307.2345 -Volume = 10753.1960 -SHAKE stats (type/ave/delta) on step 730000 - 2 0.956956 1.12332e-05 - 2 104.52 0.000924574 ----------------- Step 730000 ----- CPU = 7013.1776 (sec) ---------------- -TotEng = -3255.7802 KinEng = 638.4122 Temp = 295.8205 -PotEng = -3894.1924 E_bond = 0.2766 E_angle = 2.2920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3517 -E_coul = 27115.7489 E_long = -31731.8615 Press = -432.5106 -Volume = 11184.7166 -SHAKE stats (type/ave/delta) on step 735000 - 2 0.956929 4.63001e-06 - 2 104.52 0.000393615 ----------------- Step 735000 ----- CPU = 7060.6269 (sec) ---------------- -TotEng = -3298.8252 KinEng = 643.4151 Temp = 298.1387 -PotEng = -3942.2403 E_bond = 0.0699 E_angle = 2.0700 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.4597 -E_coul = 27001.9739 E_long = -31737.8138 Press = 1297.7263 -Volume = 10843.1396 -SHAKE stats (type/ave/delta) on step 740000 - 2 0.957061 8.20049e-06 - 2 104.52 0.000806496 ----------------- Step 740000 ----- CPU = 7108.2585 (sec) ---------------- -TotEng = -3282.5632 KinEng = 664.8686 Temp = 308.0796 -PotEng = -3947.4317 E_bond = 0.2096 E_angle = 2.2530 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6050 -E_coul = 27016.5747 E_long = -31738.0740 Press = 607.2162 -Volume = 10850.9363 -SHAKE stats (type/ave/delta) on step 745000 - 2 0.956962 6.1008e-06 - 2 104.52 0.000494443 ----------------- Step 745000 ----- CPU = 7155.6419 (sec) ---------------- -TotEng = -3345.2979 KinEng = 631.8409 Temp = 292.7756 -PotEng = -3977.1388 E_bond = 0.1403 E_angle = 2.0648 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.3539 -E_coul = 26953.6182 E_long = -31737.3159 Press = 776.3186 -Volume = 10848.0790 -SHAKE stats (type/ave/delta) on step 750000 - 2 0.956965 5.29407e-06 - 2 104.52 0.000508209 ----------------- Step 750000 ----- CPU = 7202.7702 (sec) ---------------- -TotEng = -3246.1527 KinEng = 669.3388 Temp = 310.1510 -PotEng = -3915.4916 E_bond = 0.7163 E_angle = 1.3550 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2558 -E_coul = 27049.6663 E_long = -31736.4851 Press = 607.0295 -Volume = 11037.1321 -SHAKE stats (type/ave/delta) on step 755000 - 2 0.957003 6.45238e-06 - 2 104.52 0.000564112 ----------------- Step 755000 ----- CPU = 7247.4407 (sec) ---------------- -TotEng = -3298.5564 KinEng = 661.6989 Temp = 306.6109 -PotEng = -3960.2553 E_bond = 0.1121 E_angle = 0.9835 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8604 -E_coul = 27037.4775 E_long = -31739.6888 Press = -568.6065 -Volume = 11338.3474 -SHAKE stats (type/ave/delta) on step 760000 - 2 0.957021 7.46608e-06 - 2 104.52 0.0005403 ----------------- Step 760000 ----- CPU = 7291.5192 (sec) ---------------- -TotEng = -3389.3193 KinEng = 627.3220 Temp = 290.6817 -PotEng = -4016.6414 E_bond = 0.6521 E_angle = 0.8405 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.3278 -E_coul = 26938.7699 E_long = -31737.2316 Press = -42.2470 -Volume = 10914.4897 -SHAKE stats (type/ave/delta) on step 765000 - 2 0.957009 1.22038e-05 - 2 104.52 0.000807044 ----------------- Step 765000 ----- CPU = 7335.9343 (sec) ---------------- -TotEng = -3299.8923 KinEng = 665.0735 Temp = 308.1746 -PotEng = -3964.9658 E_bond = 0.1512 E_angle = 1.0361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1521 -E_coul = 27039.4969 E_long = -31733.8021 Press = -792.9973 -Volume = 11180.3737 -SHAKE stats (type/ave/delta) on step 770000 - 2 0.957012 1.29767e-05 - 2 104.52 0.00128241 ----------------- Step 770000 ----- CPU = 7380.7982 (sec) ---------------- -TotEng = -3222.0114 KinEng = 679.8626 Temp = 315.0274 -PotEng = -3901.8741 E_bond = 0.2421 E_angle = 2.0487 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3995 -E_coul = 27085.5848 E_long = -31739.1491 Press = 575.8400 -Volume = 10958.6563 -SHAKE stats (type/ave/delta) on step 775000 - 2 0.956992 7.31938e-06 - 2 104.52 0.000680309 ----------------- Step 775000 ----- CPU = 7427.0388 (sec) ---------------- -TotEng = -3231.3661 KinEng = 662.2680 Temp = 306.8746 -PotEng = -3893.6341 E_bond = 0.1925 E_angle = 0.8098 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.2409 -E_coul = 27174.8379 E_long = -31739.7151 Press = -685.7856 -Volume = 10853.4303 -SHAKE stats (type/ave/delta) on step 780000 - 2 0.957035 7.48295e-06 - 2 104.52 0.000522718 ----------------- Step 780000 ----- CPU = 7475.2456 (sec) ---------------- -TotEng = -3270.6427 KinEng = 672.9702 Temp = 311.8336 -PotEng = -3943.6129 E_bond = 0.2002 E_angle = 1.0429 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.1150 -E_coul = 27024.4688 E_long = -31738.4399 Press = 973.3971 -Volume = 10756.6906 -SHAKE stats (type/ave/delta) on step 785000 - 2 0.957022 9.01205e-06 - 2 104.52 0.00113895 ----------------- Step 785000 ----- CPU = 7522.2652 (sec) ---------------- -TotEng = -3293.7534 KinEng = 657.6893 Temp = 304.7529 -PotEng = -3951.4428 E_bond = 0.0899 E_angle = 0.5925 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.0464 -E_coul = 27025.6881 E_long = -31739.8598 Press = 319.2660 -Volume = 10880.3234 -SHAKE stats (type/ave/delta) on step 790000 - 2 0.957017 5.4536e-06 - 2 104.52 0.000549055 ----------------- Step 790000 ----- CPU = 7570.6107 (sec) ---------------- -TotEng = -3316.8440 KinEng = 653.3073 Temp = 302.7225 -PotEng = -3970.1513 E_bond = 0.4233 E_angle = 0.5807 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.8673 -E_coul = 26961.6221 E_long = -31739.6446 Press = 1103.9927 -Volume = 11065.1458 -SHAKE stats (type/ave/delta) on step 795000 - 2 0.95699 6.12731e-06 - 2 104.52 0.000446813 ----------------- Step 795000 ----- CPU = 7618.2911 (sec) ---------------- -TotEng = -3335.8827 KinEng = 630.9388 Temp = 292.3576 -PotEng = -3966.8215 E_bond = 0.2410 E_angle = 0.5411 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.7225 -E_coul = 26978.9319 E_long = -31736.2579 Press = 634.6951 -Volume = 11062.8731 -SHAKE stats (type/ave/delta) on step 800000 - 2 0.956948 5.71733e-06 - 2 104.52 0.000421614 ----------------- Step 800000 ----- CPU = 7666.8597 (sec) ---------------- -TotEng = -3288.0924 KinEng = 655.9612 Temp = 303.9522 -PotEng = -3944.0536 E_bond = 0.2339 E_angle = 0.8380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.6094 -E_coul = 27003.2957 E_long = -31737.0306 Press = 1046.2191 -Volume = 10837.7725 -SHAKE stats (type/ave/delta) on step 805000 - 2 0.957002 8.39664e-06 - 2 104.52 0.000920722 ----------------- Step 805000 ----- CPU = 7715.7931 (sec) ---------------- -TotEng = -3289.4018 KinEng = 683.6638 Temp = 316.7887 -PotEng = -3973.0656 E_bond = 0.1014 E_angle = 1.0547 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5034 -E_coul = 27029.0379 E_long = -31734.7630 Press = -105.6887 -Volume = 10902.5571 -SHAKE stats (type/ave/delta) on step 810000 - 2 0.956953 4.74593e-06 - 2 104.52 0.000434192 ----------------- Step 810000 ----- CPU = 7764.1302 (sec) ---------------- -TotEng = -3298.0238 KinEng = 673.5094 Temp = 312.0835 -PotEng = -3971.5331 E_bond = 0.2881 E_angle = 1.3703 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.3261 -E_coul = 27094.9642 E_long = -31739.4819 Press = -1307.9122 -Volume = 10987.2298 -SHAKE stats (type/ave/delta) on step 815000 - 2 0.95701 5.37456e-06 - 2 104.52 0.000522758 ----------------- Step 815000 ----- CPU = 7812.3776 (sec) ---------------- -TotEng = -3289.2990 KinEng = 620.4361 Temp = 287.4910 -PotEng = -3909.7351 E_bond = 0.5028 E_angle = 1.1936 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1027 -E_coul = 27124.3595 E_long = -31737.8937 Press = -688.9604 -Volume = 11038.2239 -SHAKE stats (type/ave/delta) on step 820000 - 2 0.957022 6.76624e-06 - 2 104.52 0.00057461 ----------------- Step 820000 ----- CPU = 7860.4837 (sec) ---------------- -TotEng = -3287.6336 KinEng = 639.0861 Temp = 296.1328 -PotEng = -3926.7197 E_bond = 1.3591 E_angle = 0.7965 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6624 -E_coul = 27036.1495 E_long = -31737.6872 Press = 269.0462 -Volume = 11052.4172 -SHAKE stats (type/ave/delta) on step 825000 - 2 0.957011 6.90808e-06 - 2 104.52 0.000496759 ----------------- Step 825000 ----- CPU = 7908.5296 (sec) ---------------- -TotEng = -3258.9597 KinEng = 649.6553 Temp = 301.0302 -PotEng = -3908.6150 E_bond = 0.6629 E_angle = 0.6272 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0352 -E_coul = 27089.5015 E_long = -31737.4417 Press = 169.6306 -Volume = 10872.1833 -SHAKE stats (type/ave/delta) on step 830000 - 2 0.957028 4.87126e-06 - 2 104.52 0.000441742 ----------------- Step 830000 ----- CPU = 7956.7150 (sec) ---------------- -TotEng = -3290.8151 KinEng = 621.5900 Temp = 288.0256 -PotEng = -3912.4051 E_bond = 0.3467 E_angle = 0.8072 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3415 -E_coul = 27078.7293 E_long = -31736.6298 Press = 459.6902 -Volume = 10967.5523 -SHAKE stats (type/ave/delta) on step 835000 - 2 0.956977 1.26311e-05 - 2 104.52 0.000883175 ----------------- Step 835000 ----- CPU = 8005.7722 (sec) ---------------- -TotEng = -3332.7526 KinEng = 652.2819 Temp = 302.2473 -PotEng = -3985.0344 E_bond = 0.1658 E_angle = 0.5421 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.0087 -E_coul = 27054.4982 E_long = -31739.2492 Press = -1285.0776 -Volume = 11018.8637 -SHAKE stats (type/ave/delta) on step 840000 - 2 0.956994 5.22784e-06 - 2 104.52 0.000370858 ----------------- Step 840000 ----- CPU = 8053.8988 (sec) ---------------- -TotEng = -3278.6601 KinEng = 647.4805 Temp = 300.0225 -PotEng = -3926.1405 E_bond = 0.2156 E_angle = 0.8002 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.2883 -E_coul = 27079.6451 E_long = -31734.0896 Press = -360.3805 -Volume = 10978.8331 -SHAKE stats (type/ave/delta) on step 845000 - 2 0.956997 6.30681e-06 - 2 104.52 0.000545786 ----------------- Step 845000 ----- CPU = 8100.8338 (sec) ---------------- -TotEng = -3242.3804 KinEng = 708.8975 Temp = 328.4812 -PotEng = -3951.2779 E_bond = 0.2110 E_angle = 0.7096 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3072 -E_coul = 27052.9153 E_long = -31738.4209 Press = -142.7411 -Volume = 11081.6934 -SHAKE stats (type/ave/delta) on step 850000 - 2 0.95697 4.35509e-06 - 2 104.52 0.000538615 ----------------- Step 850000 ----- CPU = 8148.0251 (sec) ---------------- -TotEng = -3250.9384 KinEng = 620.8572 Temp = 287.6861 -PotEng = -3871.7955 E_bond = 0.3059 E_angle = 2.3119 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.9315 -E_coul = 27178.5000 E_long = -31735.8447 Press = -423.6776 -Volume = 10810.5041 -SHAKE stats (type/ave/delta) on step 855000 - 2 0.956988 6.30951e-06 - 2 104.52 0.000661022 ----------------- Step 855000 ----- CPU = 8196.1650 (sec) ---------------- -TotEng = -3281.4086 KinEng = 664.1028 Temp = 307.7248 -PotEng = -3945.5114 E_bond = 0.2750 E_angle = 1.3779 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.5011 -E_coul = 27112.2831 E_long = -31736.9485 Press = -1009.5251 -Volume = 10874.5272 -SHAKE stats (type/ave/delta) on step 860000 - 2 0.957029 2.05088e-05 - 2 104.52 0.00112731 ----------------- Step 860000 ----- CPU = 8243.7795 (sec) ---------------- -TotEng = -3279.7819 KinEng = 659.4686 Temp = 305.5774 -PotEng = -3939.2505 E_bond = 0.1591 E_angle = 1.2732 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6092 -E_coul = 27082.1299 E_long = -31737.4219 Press = -470.2161 -Volume = 10946.2074 -SHAKE stats (type/ave/delta) on step 865000 - 2 0.956998 1.01752e-05 - 2 104.52 0.0008607 ----------------- Step 865000 ----- CPU = 8292.6407 (sec) ---------------- -TotEng = -3279.8083 KinEng = 615.0923 Temp = 285.0148 -PotEng = -3894.9007 E_bond = 0.1769 E_angle = 0.6190 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7236 -E_coul = 27135.8778 E_long = -31738.2980 Press = -75.9088 -Volume = 10975.8212 -SHAKE stats (type/ave/delta) on step 870000 - 2 0.956998 5.32187e-06 - 2 104.52 0.000408217 ----------------- Step 870000 ----- CPU = 8340.2672 (sec) ---------------- -TotEng = -3225.8720 KinEng = 649.6523 Temp = 301.0289 -PotEng = -3875.5244 E_bond = 0.0977 E_angle = 1.6390 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.0172 -E_coul = 27115.7434 E_long = -31732.0217 Press = 322.4748 -Volume = 11117.3362 -SHAKE stats (type/ave/delta) on step 875000 - 2 0.957013 6.18423e-06 - 2 104.52 0.000604736 ----------------- Step 875000 ----- CPU = 8389.2952 (sec) ---------------- -TotEng = -3364.1534 KinEng = 624.7111 Temp = 289.4719 -PotEng = -3988.8646 E_bond = 0.4681 E_angle = 2.7576 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9771 -E_coul = 27046.9913 E_long = -31737.0587 Press = -1141.1950 -Volume = 10897.3756 -SHAKE stats (type/ave/delta) on step 880000 - 2 0.956991 6.46663e-06 - 2 104.52 0.000537245 ----------------- Step 880000 ----- CPU = 8433.6033 (sec) ---------------- -TotEng = -3301.9155 KinEng = 636.6695 Temp = 295.0130 -PotEng = -3938.5850 E_bond = 0.5516 E_angle = 2.4561 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9515 -E_coul = 27022.9606 E_long = -31737.5048 Press = 636.4447 -Volume = 11010.0508 -SHAKE stats (type/ave/delta) on step 885000 - 2 0.957048 5.0664e-06 - 2 104.52 0.000428807 ----------------- Step 885000 ----- CPU = 8479.3511 (sec) ---------------- -TotEng = -3251.8333 KinEng = 678.9430 Temp = 314.6012 -PotEng = -3930.7763 E_bond = 0.7314 E_angle = 1.0092 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9125 -E_coul = 27083.0720 E_long = -31739.5013 Press = -210.9877 -Volume = 11092.4612 -SHAKE stats (type/ave/delta) on step 890000 - 2 0.956967 1.22363e-05 - 2 104.52 0.000838771 ----------------- Step 890000 ----- CPU = 8524.4487 (sec) ---------------- -TotEng = -3290.1131 KinEng = 627.2330 Temp = 290.6404 -PotEng = -3917.3461 E_bond = 0.0559 E_angle = 2.6369 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.0026 -E_coul = 27140.4880 E_long = -31740.5295 Press = -1111.5112 -Volume = 11196.1123 -SHAKE stats (type/ave/delta) on step 895000 - 2 0.956926 4.38118e-06 - 2 104.52 0.000410918 ----------------- Step 895000 ----- CPU = 8569.8437 (sec) ---------------- -TotEng = -3295.6085 KinEng = 642.8138 Temp = 297.8601 -PotEng = -3938.4222 E_bond = 0.0972 E_angle = 2.8671 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.5394 -E_coul = 27116.9160 E_long = -31739.8420 Press = -1185.8053 -Volume = 11066.2420 -SHAKE stats (type/ave/delta) on step 900000 - 2 0.956949 1.02306e-05 - 2 104.52 0.000949209 ----------------- Step 900000 ----- CPU = 8615.0221 (sec) ---------------- -TotEng = -3228.6359 KinEng = 670.7519 Temp = 310.8057 -PotEng = -3899.3878 E_bond = 0.2759 E_angle = 1.5286 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4499 -E_coul = 27098.6645 E_long = -31736.3067 Press = 170.5608 -Volume = 11074.7271 -SHAKE stats (type/ave/delta) on step 905000 - 2 0.957014 6.34117e-06 - 2 104.52 0.000553058 ----------------- Step 905000 ----- CPU = 8661.7247 (sec) ---------------- -TotEng = -3301.5421 KinEng = 630.0059 Temp = 291.9253 -PotEng = -3931.5480 E_bond = 0.1271 E_angle = 4.0464 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6757 -E_coul = 27062.6875 E_long = -31735.0848 Press = -564.2244 -Volume = 11361.0173 -SHAKE stats (type/ave/delta) on step 910000 - 2 0.957042 7.97296e-06 - 2 104.52 0.00071478 ----------------- Step 910000 ----- CPU = 8709.1497 (sec) ---------------- -TotEng = -3265.0280 KinEng = 631.7340 Temp = 292.7261 -PotEng = -3896.7620 E_bond = 0.8414 E_angle = 3.3266 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.5817 -E_coul = 27150.5458 E_long = -31734.0575 Press = -1078.1372 -Volume = 11238.7339 -SHAKE stats (type/ave/delta) on step 915000 - 2 0.957008 6.0638e-06 - 2 104.52 0.000394848 ----------------- Step 915000 ----- CPU = 8756.4371 (sec) ---------------- -TotEng = -3276.9166 KinEng = 607.0642 Temp = 281.2948 -PotEng = -3883.9808 E_bond = 0.2513 E_angle = 3.2107 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6895 -E_coul = 27077.1661 E_long = -31736.2984 Press = 811.6050 -Volume = 11105.9063 -SHAKE stats (type/ave/delta) on step 920000 - 2 0.957014 1.1886e-05 - 2 104.52 0.000941672 ----------------- Step 920000 ----- CPU = 8803.7372 (sec) ---------------- -TotEng = -3245.9640 KinEng = 690.6232 Temp = 320.0135 -PotEng = -3936.5872 E_bond = 0.1883 E_angle = 5.1704 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.8823 -E_coul = 27024.7593 E_long = -31738.5875 Press = 950.1347 -Volume = 10882.9322 -SHAKE stats (type/ave/delta) on step 925000 - 2 0.957008 1.39777e-05 - 2 104.52 0.00114558 ----------------- Step 925000 ----- CPU = 8851.0983 (sec) ---------------- -TotEng = -3346.7007 KinEng = 660.1737 Temp = 305.9041 -PotEng = -4006.8744 E_bond = 0.1173 E_angle = 4.3787 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9049 -E_coul = 26987.3012 E_long = -31737.5765 Press = -501.2684 -Volume = 11047.5761 -SHAKE stats (type/ave/delta) on step 930000 - 2 0.956989 7.90586e-06 - 2 104.52 0.000633133 ----------------- Step 930000 ----- CPU = 8898.8654 (sec) ---------------- -TotEng = -3274.8723 KinEng = 673.6975 Temp = 312.1706 -PotEng = -3948.5698 E_bond = 1.4125 E_angle = 2.0896 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5839 -E_coul = 27060.4495 E_long = -31737.1053 Press = -701.0177 -Volume = 10995.5894 -SHAKE stats (type/ave/delta) on step 935000 - 2 0.956974 7.35623e-06 - 2 104.52 0.000777435 ----------------- Step 935000 ----- CPU = 8946.9548 (sec) ---------------- -TotEng = -3286.7676 KinEng = 670.0813 Temp = 310.4950 -PotEng = -3956.8489 E_bond = 1.4445 E_angle = 1.9651 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3329 -E_coul = 27001.4800 E_long = -31739.0714 Press = 923.0676 -Volume = 10704.0916 -SHAKE stats (type/ave/delta) on step 940000 - 2 0.957005 6.15451e-06 - 2 104.52 0.000481817 ----------------- Step 940000 ----- CPU = 8994.3801 (sec) ---------------- -TotEng = -3304.1516 KinEng = 650.5215 Temp = 301.4316 -PotEng = -3954.6732 E_bond = 0.2180 E_angle = 2.9361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.8690 -E_coul = 26959.4166 E_long = -31739.1129 Press = 1408.8192 -Volume = 10962.3428 -SHAKE stats (type/ave/delta) on step 945000 - 2 0.957005 1.45713e-05 - 2 104.52 0.00110087 ----------------- Step 945000 ----- CPU = 9041.2766 (sec) ---------------- -TotEng = -3355.5277 KinEng = 629.3404 Temp = 291.6169 -PotEng = -3984.8681 E_bond = 0.4209 E_angle = 1.1919 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3721 -E_coul = 26966.0345 E_long = -31734.8875 Press = 337.5400 -Volume = 11165.5566 -SHAKE stats (type/ave/delta) on step 950000 - 2 0.956961 7.69135e-06 - 2 104.52 0.000459828 ----------------- Step 950000 ----- CPU = 9089.5810 (sec) ---------------- -TotEng = -3315.5906 KinEng = 626.3280 Temp = 290.2211 -PotEng = -3941.9186 E_bond = 0.5921 E_angle = 2.1574 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.8417 -E_coul = 27006.1741 E_long = -31737.6840 Press = 865.6212 -Volume = 11020.0388 -SHAKE stats (type/ave/delta) on step 955000 - 2 0.956951 4.93746e-06 - 2 104.52 0.000464613 ----------------- Step 955000 ----- CPU = 9137.1026 (sec) ---------------- -TotEng = -3282.4133 KinEng = 643.7491 Temp = 298.2935 -PotEng = -3926.1624 E_bond = 0.6634 E_angle = 2.3659 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3983 -E_coul = 27078.9389 E_long = -31735.5289 Press = -292.7918 -Volume = 11034.7604 -SHAKE stats (type/ave/delta) on step 960000 - 2 0.957019 8.23547e-06 - 2 104.52 0.000722152 ----------------- Step 960000 ----- CPU = 9184.6370 (sec) ---------------- -TotEng = -3329.9437 KinEng = 647.3315 Temp = 299.9535 -PotEng = -3977.2752 E_bond = 0.1044 E_angle = 1.3292 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.1131 -E_coul = 27003.7346 E_long = -31736.5565 Press = 205.0574 -Volume = 10943.5162 -SHAKE stats (type/ave/delta) on step 965000 - 2 0.957035 7.69438e-06 - 2 104.52 0.000546706 ----------------- Step 965000 ----- CPU = 9232.9525 (sec) ---------------- -TotEng = -3297.9522 KinEng = 648.6054 Temp = 300.5437 -PotEng = -3946.5576 E_bond = 0.4078 E_angle = 1.0027 +TotEng = -3354.1355 KinEng = 649.2122 Temp = 300.8249 +PotEng = -4003.3477 E_bond = 0.2130 E_angle = 0.4377 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1083 +E_coul = 26981.9184 E_long = -31742.0251 Press = -175.0626 +Volume = 10926.2797 +---------------- Step 5000 ----- CPU = 25.8796 (sec) ---------------- +TotEng = -3274.4027 KinEng = 668.0055 Temp = 309.5331 +PotEng = -3942.4082 E_bond = 0.2844 E_angle = 0.3012 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.4877 +E_coul = 27004.3765 E_long = -31742.8580 Press = 1618.7730 +Volume = 10775.6010 +---------------- Step 10000 ----- CPU = 52.3135 (sec) ---------------- +TotEng = -3240.8742 KinEng = 672.2114 Temp = 311.4820 +PotEng = -3913.0856 E_bond = 0.1548 E_angle = 0.3503 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.3464 +E_coul = 27151.7319 E_long = -31740.6691 Press = -1264.0627 +Volume = 11085.2597 +---------------- Step 15000 ----- CPU = 78.6267 (sec) ---------------- +TotEng = -3269.0507 KinEng = 661.2487 Temp = 306.4023 +PotEng = -3930.2994 E_bond = 0.0474 E_angle = 0.2318 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.1470 +E_coul = 27109.8761 E_long = -31740.6018 Press = -589.6198 +Volume = 10890.8828 +---------------- Step 20000 ----- CPU = 104.5750 (sec) ---------------- +TotEng = -3222.5717 KinEng = 672.9085 Temp = 311.8050 +PotEng = -3895.4801 E_bond = 0.3174 E_angle = 0.1845 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.2911 +E_coul = 27094.2776 E_long = -31737.5508 Press = 335.1715 +Volume = 10986.8165 +---------------- Step 25000 ----- CPU = 132.2223 (sec) ---------------- +TotEng = -3288.1060 KinEng = 652.3942 Temp = 302.2994 +PotEng = -3940.5002 E_bond = 0.2038 E_angle = 0.2240 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.1389 +E_coul = 27086.3202 E_long = -31739.3871 Press = -435.9870 +Volume = 10964.6520 +---------------- Step 30000 ----- CPU = 159.9983 (sec) ---------------- +TotEng = -3241.7918 KinEng = 698.7373 Temp = 323.7733 +PotEng = -3940.5291 E_bond = 0.2844 E_angle = 0.2886 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.3509 +E_coul = 27107.0925 E_long = -31740.5454 Press = -1013.2339 +Volume = 11097.4919 +---------------- Step 35000 ----- CPU = 187.1057 (sec) ---------------- +TotEng = -3296.7032 KinEng = 666.7379 Temp = 308.9458 +PotEng = -3963.4411 E_bond = 0.0248 E_angle = 0.2104 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.4009 +E_coul = 27057.9453 E_long = -31739.0225 Press = -580.0299 +Volume = 10995.4736 +---------------- Step 40000 ----- CPU = 215.4848 (sec) ---------------- +TotEng = -3348.5316 KinEng = 640.1439 Temp = 296.6229 +PotEng = -3988.6754 E_bond = 0.0715 E_angle = 0.2610 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7186 +E_coul = 27033.1753 E_long = -31738.9018 Press = -845.9824 +Volume = 10946.6787 +---------------- Step 45000 ----- CPU = 243.3621 (sec) ---------------- +TotEng = -3297.8085 KinEng = 642.0119 Temp = 297.4885 +PotEng = -3939.8204 E_bond = 0.1883 E_angle = 0.2044 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.8039 +E_coul = 27071.6818 E_long = -31738.6989 Press = -154.1167 +Volume = 10864.5016 +---------------- Step 50000 ----- CPU = 270.7664 (sec) ---------------- +TotEng = -3332.6602 KinEng = 629.4811 Temp = 291.6821 +PotEng = -3962.1412 E_bond = 0.1391 E_angle = 0.2588 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.1374 +E_coul = 27086.4748 E_long = -31737.1513 Press = -778.4922 +Volume = 10744.6729 +---------------- Step 55000 ----- CPU = 297.9878 (sec) ---------------- +TotEng = -3252.8526 KinEng = 679.1563 Temp = 314.7001 +PotEng = -3932.0089 E_bond = 0.1489 E_angle = 0.3303 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3756 +E_coul = 27092.8194 E_long = -31740.6832 Press = -335.5218 +Volume = 10983.0605 +---------------- Step 60000 ----- CPU = 325.5748 (sec) ---------------- +TotEng = -3234.9298 KinEng = 650.7508 Temp = 301.5379 +PotEng = -3885.6806 E_bond = 0.0965 E_angle = 0.2378 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8633 +E_coul = 27147.7618 E_long = -31739.6400 Press = -840.0283 +Volume = 11225.5169 +---------------- Step 65000 ----- CPU = 353.0411 (sec) ---------------- +TotEng = -3311.7666 KinEng = 635.5047 Temp = 294.4733 +PotEng = -3947.2712 E_bond = 0.2729 E_angle = 0.2357 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.7293 +E_coul = 27088.1233 E_long = -31739.6323 Press = -474.4893 +Volume = 10711.6775 +---------------- Step 70000 ----- CPU = 380.3604 (sec) ---------------- +TotEng = -3339.2783 KinEng = 650.3108 Temp = 301.3340 +PotEng = -3989.5891 E_bond = 0.1626 E_angle = 0.1972 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.5463 +E_coul = 26939.3993 E_long = -31740.8945 Press = 1023.0747 +Volume = 10968.1761 +---------------- Step 75000 ----- CPU = 408.1031 (sec) ---------------- +TotEng = -3298.9194 KinEng = 633.4817 Temp = 293.5359 +PotEng = -3932.4011 E_bond = 0.2073 E_angle = 0.2929 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.5025 +E_coul = 27018.3269 E_long = -31740.7308 Press = 1273.4652 +Volume = 10691.1454 +---------------- Step 80000 ----- CPU = 435.4996 (sec) ---------------- +TotEng = -3286.1381 KinEng = 655.9883 Temp = 303.9648 +PotEng = -3942.1265 E_bond = 0.0447 E_angle = 0.2622 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6523 +E_coul = 27067.5956 E_long = -31739.6814 Press = 160.4889 +Volume = 10838.3147 +---------------- Step 85000 ----- CPU = 462.8201 (sec) ---------------- +TotEng = -3329.7933 KinEng = 645.9873 Temp = 299.3306 +PotEng = -3975.7807 E_bond = 0.0484 E_angle = 0.3360 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.6665 +E_coul = 26959.5011 E_long = -31741.3327 Press = 820.0367 +Volume = 10963.8154 +---------------- Step 90000 ----- CPU = 490.1739 (sec) ---------------- +TotEng = -3316.7842 KinEng = 643.2612 Temp = 298.0674 +PotEng = -3960.0454 E_bond = 0.1748 E_angle = 0.4388 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.9728 +E_coul = 27012.9560 E_long = -31739.5877 Press = 637.8442 +Volume = 10930.8451 +---------------- Step 95000 ----- CPU = 518.6857 (sec) ---------------- +TotEng = -3276.4085 KinEng = 726.5019 Temp = 336.6386 +PotEng = -4002.9105 E_bond = 0.2246 E_angle = 0.2361 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1381 +E_coul = 26989.7459 E_long = -31741.2551 Press = -60.5749 +Volume = 10950.1879 +adapt lambda = 0.05 q1 = -0.012 q2 = 0.003 +---------------- Step 100000 ----- CPU = 546.3854 (sec) ---------------- +TotEng = -3232.0647 KinEng = 674.6984 Temp = 312.6345 +PotEng = -3906.7631 E_bond = 0.1183 E_angle = 0.4053 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.1289 +E_coul = 27124.2335 E_long = -31740.6491 Press = -418.6039 +Volume = 11077.1292 +---------------- Step 105000 ----- CPU = 572.2697 (sec) ---------------- +TotEng = -3271.0465 KinEng = 685.9773 Temp = 317.8607 +PotEng = -3957.0239 E_bond = 0.1107 E_angle = 0.2906 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.1334 +E_coul = 27058.7135 E_long = -31742.2720 Press = 372.6259 +Volume = 10603.2133 +---------------- Step 110000 ----- CPU = 598.6223 (sec) ---------------- +TotEng = -3257.7451 KinEng = 677.4050 Temp = 313.8886 +PotEng = -3935.1501 E_bond = 0.1187 E_angle = 0.4192 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.6469 +E_coul = 27107.1266 E_long = -31740.4615 Press = -1218.7222 +Volume = 11024.4653 +---------------- Step 115000 ----- CPU = 624.5268 (sec) ---------------- +TotEng = -3288.1356 KinEng = 669.6165 Temp = 310.2797 +PotEng = -3957.7522 E_bond = 0.2138 E_angle = 0.4000 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7579 +E_coul = 27028.1736 E_long = -31741.2975 Press = 235.3398 +Volume = 11010.6784 +---------------- Step 120000 ----- CPU = 651.2378 (sec) ---------------- +TotEng = -3258.9732 KinEng = 660.2068 Temp = 305.9195 +PotEng = -3919.1800 E_bond = 0.1062 E_angle = 0.3601 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5112 +E_coul = 27074.3584 E_long = -31737.5159 Press = 480.5022 +Volume = 10889.5093 +---------------- Step 125000 ----- CPU = 679.2538 (sec) ---------------- +TotEng = -3262.3583 KinEng = 630.4687 Temp = 292.1397 +PotEng = -3892.8270 E_bond = 0.0608 E_angle = 0.3174 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.5858 +E_coul = 27117.0328 E_long = -31740.8239 Press = 510.3724 +Volume = 10733.5975 +---------------- Step 130000 ----- CPU = 706.8704 (sec) ---------------- +TotEng = -3340.3648 KinEng = 676.5854 Temp = 313.5088 +PotEng = -4016.9501 E_bond = 0.1012 E_angle = 0.4369 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.9238 +E_coul = 26984.2239 E_long = -31738.6359 Press = -208.1264 +Volume = 10713.1285 +---------------- Step 135000 ----- CPU = 734.3259 (sec) ---------------- +TotEng = -3278.1990 KinEng = 658.0909 Temp = 304.9391 +PotEng = -3936.2899 E_bond = 0.0994 E_angle = 0.2636 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9063 +E_coul = 27064.0632 E_long = -31740.6224 Press = 355.0999 +Volume = 10827.9290 +---------------- Step 140000 ----- CPU = 762.4214 (sec) ---------------- +TotEng = -3327.5736 KinEng = 614.6640 Temp = 284.8163 +PotEng = -3942.2376 E_bond = 0.2048 E_angle = 0.2663 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.5283 +E_coul = 27070.5603 E_long = -31738.7974 Press = -143.3064 +Volume = 10945.5970 +---------------- Step 145000 ----- CPU = 790.0760 (sec) ---------------- +TotEng = -3316.3154 KinEng = 641.7423 Temp = 297.3636 +PotEng = -3958.0577 E_bond = 0.1033 E_angle = 0.2776 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.6203 +E_coul = 27022.1930 E_long = -31741.2518 Press = 660.9285 +Volume = 10793.1705 +---------------- Step 150000 ----- CPU = 818.2938 (sec) ---------------- +TotEng = -3221.0827 KinEng = 669.6278 Temp = 310.2849 +PotEng = -3890.7105 E_bond = 0.1552 E_angle = 0.3669 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0006 +E_coul = 27120.4012 E_long = -31738.6344 Press = 506.9948 +Volume = 10748.6804 +---------------- Step 155000 ----- CPU = 846.6573 (sec) ---------------- +TotEng = -3269.2863 KinEng = 643.3179 Temp = 298.0937 +PotEng = -3912.6042 E_bond = 0.0647 E_angle = 0.2916 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.6693 +E_coul = 27120.2866 E_long = -31740.9163 Press = -521.4009 +Volume = 11035.0934 +---------------- Step 160000 ----- CPU = 874.4077 (sec) ---------------- +TotEng = -3350.5393 KinEng = 619.7820 Temp = 287.1879 +PotEng = -3970.3213 E_bond = 0.2014 E_angle = 0.3665 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.1771 +E_coul = 26978.7248 E_long = -31740.7910 Press = 810.1786 +Volume = 10914.7769 +---------------- Step 165000 ----- CPU = 902.2532 (sec) ---------------- +TotEng = -3291.1925 KinEng = 646.3535 Temp = 299.5003 +PotEng = -3937.5459 E_bond = 0.0992 E_angle = 0.3285 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.4870 +E_coul = 27076.9629 E_long = -31739.4234 Press = -274.0108 +Volume = 11033.3167 +---------------- Step 170000 ----- CPU = 929.6395 (sec) ---------------- +TotEng = -3288.5245 KinEng = 661.6218 Temp = 306.5752 +PotEng = -3950.1463 E_bond = 0.1839 E_angle = 0.2734 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.8217 +E_coul = 27073.8429 E_long = -31739.2683 Press = -738.2523 +Volume = 11062.8618 +---------------- Step 175000 ----- CPU = 956.9414 (sec) ---------------- +TotEng = -3259.9029 KinEng = 650.7282 Temp = 301.5274 +PotEng = -3910.6310 E_bond = 0.0261 E_angle = 0.2969 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.0810 +E_coul = 27126.6395 E_long = -31741.6745 Press = -527.1596 +Volume = 10917.9530 +---------------- Step 180000 ----- CPU = 984.6290 (sec) ---------------- +TotEng = -3271.5032 KinEng = 651.0992 Temp = 301.6993 +PotEng = -3922.6024 E_bond = 0.0868 E_angle = 0.4716 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7380 +E_coul = 27059.0693 E_long = -31737.9680 Press = 710.2359 +Volume = 10897.7368 +---------------- Step 185000 ----- CPU = 1012.2824 (sec) ---------------- +TotEng = -3291.5730 KinEng = 657.0854 Temp = 304.4731 +PotEng = -3948.6583 E_bond = 0.1198 E_angle = 0.3491 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.9531 +E_coul = 27038.2201 E_long = -31741.3005 Press = 316.7792 +Volume = 10924.0849 +---------------- Step 190000 ----- CPU = 1039.4069 (sec) ---------------- +TotEng = -3295.0438 KinEng = 686.9260 Temp = 318.3003 +PotEng = -3981.9697 E_bond = 0.0848 E_angle = 0.4055 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.0901 +E_coul = 27005.7735 E_long = -31742.3237 Press = 227.2155 +Volume = 10982.8467 +---------------- Step 195000 ----- CPU = 1067.1256 (sec) ---------------- +TotEng = -3358.0564 KinEng = 657.4345 Temp = 304.6349 +PotEng = -4015.4909 E_bond = 0.1803 E_angle = 0.4141 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4799 +E_coul = 26946.2251 E_long = -31744.7903 Press = 470.8228 +Volume = 10725.2612 +adapt lambda = 0.1 q1 = -0.024 q2 = 0.006 +---------------- Step 200000 ----- CPU = 1095.0304 (sec) ---------------- +TotEng = -3259.8078 KinEng = 671.1486 Temp = 310.9896 +PotEng = -3930.9563 E_bond = 0.1388 E_angle = 0.2966 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2348 +E_coul = 27050.5360 E_long = -31741.1626 Press = 469.5988 +Volume = 10872.4819 +---------------- Step 205000 ----- CPU = 1121.6618 (sec) ---------------- +TotEng = -3243.1723 KinEng = 638.3577 Temp = 295.7953 +PotEng = -3881.5300 E_bond = 0.2700 E_angle = 0.2726 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6232 +E_coul = 27113.7001 E_long = -31736.3959 Press = 794.9127 +Volume = 11008.1431 +---------------- Step 210000 ----- CPU = 1148.4574 (sec) ---------------- +TotEng = -3329.5946 KinEng = 633.3521 Temp = 293.4758 +PotEng = -3962.9466 E_bond = 0.0481 E_angle = 0.3438 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4640 +E_coul = 27032.2782 E_long = -31740.0807 Press = 4.2988 +Volume = 10739.8364 +---------------- Step 215000 ----- CPU = 1174.7515 (sec) ---------------- +TotEng = -3337.1625 KinEng = 607.2867 Temp = 281.3979 +PotEng = -3944.4492 E_bond = 0.1903 E_angle = 0.3128 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8473 +E_coul = 27055.8530 E_long = -31738.6525 Press = -394.6548 +Volume = 10993.8313 +---------------- Step 220000 ----- CPU = 1201.1351 (sec) ---------------- +TotEng = -3209.5853 KinEng = 682.3633 Temp = 316.1861 +PotEng = -3891.9486 E_bond = 0.2832 E_angle = 0.3205 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9607 +E_coul = 27123.2097 E_long = -31739.7228 Press = -22.2628 +Volume = 11102.3507 +---------------- Step 225000 ----- CPU = 1228.8082 (sec) ---------------- +TotEng = -3322.7594 KinEng = 625.1802 Temp = 289.6892 +PotEng = -3947.9396 E_bond = 0.1025 E_angle = 0.2564 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5009 +E_coul = 27082.2636 E_long = -31740.0630 Press = -765.9517 +Volume = 10884.0273 +---------------- Step 230000 ----- CPU = 1257.1685 (sec) ---------------- +TotEng = -3322.9409 KinEng = 639.7420 Temp = 296.4367 +PotEng = -3962.6829 E_bond = 0.0452 E_angle = 0.2021 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.1518 +E_coul = 27032.2382 E_long = -31740.3202 Press = 163.1334 +Volume = 10798.7402 +---------------- Step 235000 ----- CPU = 1284.5631 (sec) ---------------- +TotEng = -3321.0249 KinEng = 625.8561 Temp = 290.0024 +PotEng = -3946.8810 E_bond = 0.1427 E_angle = 0.3780 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.2083 +E_coul = 26984.0555 E_long = -31739.6656 Press = 1818.7719 +Volume = 10666.8589 +---------------- Step 240000 ----- CPU = 1312.1212 (sec) ---------------- +TotEng = -3265.7813 KinEng = 668.0412 Temp = 309.5497 +PotEng = -3933.8225 E_bond = 0.0348 E_angle = 0.2148 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.0224 +E_coul = 27107.0247 E_long = -31739.1192 Press = -848.6245 +Volume = 11094.4949 +---------------- Step 245000 ----- CPU = 1339.3454 (sec) ---------------- +TotEng = -3282.6345 KinEng = 670.7078 Temp = 310.7853 +PotEng = -3953.3423 E_bond = 0.1940 E_angle = 0.2369 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1046 +E_coul = 27044.8698 E_long = -31740.7475 Press = -317.3824 +Volume = 11326.6787 +---------------- Step 250000 ----- CPU = 1366.4926 (sec) ---------------- +TotEng = -3316.1093 KinEng = 657.5416 Temp = 304.6845 +PotEng = -3973.6509 E_bond = 0.2556 E_angle = 0.3935 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7909 +E_coul = 26968.5269 E_long = -31740.6179 Press = 802.2799 +Volume = 10957.9765 +---------------- Step 255000 ----- CPU = 1394.3281 (sec) ---------------- +TotEng = -3281.7676 KinEng = 650.1381 Temp = 301.2540 +PotEng = -3931.9057 E_bond = 0.0493 E_angle = 0.3249 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8295 +E_coul = 27083.0156 E_long = -31737.1250 Press = -214.8820 +Volume = 10835.9841 +---------------- Step 260000 ----- CPU = 1422.7313 (sec) ---------------- +TotEng = -3365.1211 KinEng = 645.3931 Temp = 299.0552 +PotEng = -4010.5142 E_bond = 0.1040 E_angle = 0.2522 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.4379 +E_coul = 26956.4772 E_long = -31741.7854 Press = 480.1212 +Volume = 10793.0260 +---------------- Step 265000 ----- CPU = 1450.2150 (sec) ---------------- +TotEng = -3309.8989 KinEng = 642.7390 Temp = 297.8254 +PotEng = -3952.6379 E_bond = 0.0508 E_angle = 0.3651 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.9661 +E_coul = 27019.8943 E_long = -31740.9143 Press = 528.2783 +Volume = 10919.3245 +---------------- Step 270000 ----- CPU = 1478.0029 (sec) ---------------- +TotEng = -3319.9717 KinEng = 642.9644 Temp = 297.9299 +PotEng = -3962.9361 E_bond = 0.1407 E_angle = 0.3790 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5787 +E_coul = 27057.7499 E_long = -31742.7843 Press = -273.3351 +Volume = 10706.3206 +---------------- Step 275000 ----- CPU = 1505.4406 (sec) ---------------- +TotEng = -3285.7709 KinEng = 643.6188 Temp = 298.2331 +PotEng = -3929.3897 E_bond = 0.1521 E_angle = 0.1905 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.9129 +E_coul = 27085.2585 E_long = -31737.9037 Press = -384.4737 +Volume = 11115.2541 +---------------- Step 280000 ----- CPU = 1533.9537 (sec) ---------------- +TotEng = -3320.9437 KinEng = 630.9156 Temp = 292.3468 +PotEng = -3951.8593 E_bond = 0.1274 E_angle = 0.2147 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.8672 +E_coul = 27074.7043 E_long = -31741.7729 Press = -586.5015 +Volume = 10992.3849 +---------------- Step 285000 ----- CPU = 1562.1209 (sec) ---------------- +TotEng = -3350.4514 KinEng = 628.4556 Temp = 291.2069 +PotEng = -3978.9070 E_bond = 0.2041 E_angle = 0.3220 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3939 +E_coul = 27020.0731 E_long = -31739.9001 Press = -184.4614 +Volume = 10849.9147 +---------------- Step 290000 ----- CPU = 1589.5863 (sec) ---------------- +TotEng = -3324.7675 KinEng = 641.7161 Temp = 297.3515 +PotEng = -3966.4837 E_bond = 0.1008 E_angle = 0.4234 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6110 +E_coul = 27063.5042 E_long = -31742.1230 Press = -592.8497 +Volume = 10842.4372 +---------------- Step 295000 ----- CPU = 1616.9611 (sec) ---------------- +TotEng = -3343.6718 KinEng = 636.2258 Temp = 294.8074 +PotEng = -3979.8976 E_bond = 0.0771 E_angle = 0.2271 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3694 +E_coul = 27024.4263 E_long = -31739.9975 Press = -406.2132 +Volume = 10974.6736 +adapt lambda = 0.15 q1 = -0.036 q2 = 0.009 +---------------- Step 300000 ----- CPU = 1644.7993 (sec) ---------------- +TotEng = -3346.4172 KinEng = 604.2284 Temp = 279.9808 +PotEng = -3950.6455 E_bond = 0.2265 E_angle = 0.3702 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.0266 +E_coul = 27078.2249 E_long = -31740.4938 Press = -857.7605 +Volume = 11117.5459 +---------------- Step 305000 ----- CPU = 1670.3319 (sec) ---------------- +TotEng = -3306.6144 KinEng = 683.8854 Temp = 316.8914 +PotEng = -3990.4999 E_bond = 0.1650 E_angle = 0.2876 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.7151 +E_coul = 27007.9072 E_long = -31740.5747 Press = -288.3131 +Volume = 11011.4628 +---------------- Step 310000 ----- CPU = 1696.5861 (sec) ---------------- +TotEng = -3355.0605 KinEng = 629.8822 Temp = 291.8680 +PotEng = -3984.9427 E_bond = 0.1801 E_angle = 0.2669 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7797 +E_coul = 27016.5981 E_long = -31738.7675 Press = -108.3070 +Volume = 10730.8784 +---------------- Step 315000 ----- CPU = 1722.8702 (sec) ---------------- +TotEng = -3300.4546 KinEng = 659.2538 Temp = 305.4779 +PotEng = -3959.7085 E_bond = 0.0132 E_angle = 0.4336 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1981 +E_coul = 27011.9363 E_long = -31740.2896 Press = 489.3681 +Volume = 10894.1738 +---------------- Step 320000 ----- CPU = 1748.8421 (sec) ---------------- +TotEng = -3316.2796 KinEng = 628.9496 Temp = 291.4358 +PotEng = -3945.2292 E_bond = 0.1337 E_angle = 0.4875 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1000 +E_coul = 27025.0086 E_long = -31738.9590 Press = 322.6977 +Volume = 10943.4271 +---------------- Step 325000 ----- CPU = 1776.4532 (sec) ---------------- +TotEng = -3262.5305 KinEng = 657.8219 Temp = 304.8144 +PotEng = -3920.3523 E_bond = 0.2952 E_angle = 0.2663 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5582 +E_coul = 27066.1767 E_long = -31738.6487 Press = 96.2963 +Volume = 11196.8959 +---------------- Step 330000 ----- CPU = 1804.1878 (sec) ---------------- +TotEng = -3278.8694 KinEng = 677.5818 Temp = 313.9705 +PotEng = -3956.4512 E_bond = 0.1589 E_angle = 0.3316 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.0507 +E_coul = 26997.7398 E_long = -31738.7321 Press = 911.1279 +Volume = 10908.3457 +---------------- Step 335000 ----- CPU = 1831.6942 (sec) ---------------- +TotEng = -3314.3444 KinEng = 628.2781 Temp = 291.1247 +PotEng = -3942.6225 E_bond = 0.0631 E_angle = 0.3994 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4207 +E_coul = 27057.9059 E_long = -31743.4117 Press = -263.2359 +Volume = 11042.8887 +---------------- Step 340000 ----- CPU = 1859.4347 (sec) ---------------- +TotEng = -3341.2686 KinEng = 626.1831 Temp = 290.1539 +PotEng = -3967.4516 E_bond = 0.2483 E_angle = 0.3132 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9000 -E_coul = 27042.6133 E_long = -31737.4813 Press = 95.4753 -Volume = 11047.1650 -SHAKE stats (type/ave/delta) on step 970000 - 2 0.957028 4.71097e-06 - 2 104.52 0.000411909 ----------------- Step 970000 ----- CPU = 9281.0199 (sec) ---------------- -TotEng = -3292.7731 KinEng = 654.2089 Temp = 303.1402 -PotEng = -3946.9820 E_bond = 0.6395 E_angle = 0.8750 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8809 -E_coul = 27060.4364 E_long = -31736.8138 Press = -420.5273 -Volume = 11139.2020 -SHAKE stats (type/ave/delta) on step 975000 - 2 0.95694 5.95219e-06 - 2 104.52 0.000641663 ----------------- Step 975000 ----- CPU = 9328.6800 (sec) ---------------- -TotEng = -3303.2285 KinEng = 651.6130 Temp = 301.9374 -PotEng = -3954.8415 E_bond = 0.3041 E_angle = 2.1972 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.5360 -E_coul = 27083.9275 E_long = -31735.8063 Press = -1073.2402 -Volume = 11032.2037 -SHAKE stats (type/ave/delta) on step 980000 - 2 0.957021 7.49724e-06 - 2 104.52 0.000559835 ----------------- Step 980000 ----- CPU = 9377.1014 (sec) ---------------- -TotEng = -3321.1447 KinEng = 637.4992 Temp = 295.3975 -PotEng = -3958.6438 E_bond = 1.7288 E_angle = 1.6331 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0251 -E_coul = 27022.8347 E_long = -31737.8654 Press = 128.6937 -Volume = 10860.4600 -SHAKE stats (type/ave/delta) on step 985000 - 2 0.957057 9.07812e-06 - 2 104.52 0.00055691 ----------------- Step 985000 ----- CPU = 9425.0169 (sec) ---------------- -TotEng = -3313.6900 KinEng = 647.6935 Temp = 300.1212 -PotEng = -3961.3834 E_bond = 0.5087 E_angle = 5.1097 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.1039 -E_coul = 26969.2267 E_long = -31735.3325 Press = 953.4608 -Volume = 11017.0461 -SHAKE stats (type/ave/delta) on step 990000 - 2 0.956972 6.21376e-06 - 2 104.52 0.00043264 ----------------- Step 990000 ----- CPU = 9472.4713 (sec) ---------------- -TotEng = -3336.8315 KinEng = 652.0223 Temp = 302.1270 -PotEng = -3988.8537 E_bond = 1.3202 E_angle = 2.1224 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.3711 -E_coul = 27026.6294 E_long = -31737.2968 Press = -1065.7016 -Volume = 11105.3010 -SHAKE stats (type/ave/delta) on step 995000 - 2 0.956948 8.57563e-06 - 2 104.52 0.000830853 ----------------- Step 995000 ----- CPU = 9520.6648 (sec) ---------------- -TotEng = -3275.1751 KinEng = 663.3221 Temp = 307.3630 -PotEng = -3938.4973 E_bond = 0.4061 E_angle = 1.8870 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6376 -E_coul = 27037.8928 E_long = -31736.3208 Press = 528.9071 -Volume = 11045.4295 -SHAKE stats (type/ave/delta) on step 1000000 - 2 0.957007 5.54954e-06 - 2 104.52 0.000463788 ----------------- Step 1000000 ----- CPU = 9568.7392 (sec) ---------------- -TotEng = -3260.7980 KinEng = 660.8686 Temp = 306.2261 -PotEng = -3921.6666 E_bond = 0.7413 E_angle = 2.8457 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7691 -E_coul = 27062.1731 E_long = -31737.1958 Press = 251.8723 -Volume = 11125.5138 -SHAKE stats (type/ave/delta) on step 1005000 - 2 0.957004 4.73359e-06 - 2 104.52 0.000360476 ----------------- Step 1005000 ----- CPU = 9614.5107 (sec) ---------------- -TotEng = -3243.0693 KinEng = 625.0862 Temp = 289.6457 -PotEng = -3868.1555 E_bond = 0.0565 E_angle = 1.2994 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 663.4016 -E_coul = 27203.3106 E_long = -31736.2236 Press = -575.5099 -Volume = 10774.4674 -SHAKE stats (type/ave/delta) on step 1010000 - 2 0.956957 5.82599e-06 - 2 104.52 0.000529176 ----------------- Step 1010000 ----- CPU = 9660.6586 (sec) ---------------- -TotEng = -3303.8282 KinEng = 635.5026 Temp = 294.4723 -PotEng = -3939.3308 E_bond = 0.5630 E_angle = 2.6849 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7526 -E_coul = 27077.2639 E_long = -31734.5953 Press = -390.3934 -Volume = 10714.3806 -SHAKE stats (type/ave/delta) on step 1015000 - 2 0.956966 7.35555e-06 - 2 104.52 0.000565215 ----------------- Step 1015000 ----- CPU = 9705.9291 (sec) ---------------- -TotEng = -3317.8611 KinEng = 633.5311 Temp = 293.5588 -PotEng = -3951.3922 E_bond = 0.3868 E_angle = 1.0219 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6930 -E_coul = 27025.9256 E_long = -31737.4195 Press = 293.6837 -Volume = 10985.1789 -SHAKE stats (type/ave/delta) on step 1020000 - 2 0.956998 6.03469e-06 - 2 104.52 0.000440294 ----------------- Step 1020000 ----- CPU = 9751.4912 (sec) ---------------- -TotEng = -3306.4136 KinEng = 630.1834 Temp = 292.0075 -PotEng = -3936.5970 E_bond = 0.0503 E_angle = 1.2261 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1130 -E_coul = 27063.0032 E_long = -31738.9896 Press = -20.9973 -Volume = 10946.5756 -SHAKE stats (type/ave/delta) on step 1025000 - 2 0.957008 6.28887e-06 - 2 104.52 0.000448234 ----------------- Step 1025000 ----- CPU = 9797.3972 (sec) ---------------- -TotEng = -3317.8121 KinEng = 643.2409 Temp = 298.0580 -PotEng = -3961.0529 E_bond = 0.3067 E_angle = 1.5793 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6787 -E_coul = 27020.7396 E_long = -31739.3572 Press = 273.0853 -Volume = 10859.5508 -SHAKE stats (type/ave/delta) on step 1030000 - 2 0.956999 5.88788e-06 - 2 104.52 0.000411443 ----------------- Step 1030000 ----- CPU = 9845.5538 (sec) ---------------- -TotEng = -3297.3530 KinEng = 671.1996 Temp = 311.0132 -PotEng = -3968.5526 E_bond = 0.0871 E_angle = 1.1335 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5228 -E_coul = 27009.7133 E_long = -31735.0092 Press = -150.5074 -Volume = 11066.4467 -SHAKE stats (type/ave/delta) on step 1035000 - 2 0.956977 6.29483e-06 - 2 104.52 0.000444923 ----------------- Step 1035000 ----- CPU = 9893.5984 (sec) ---------------- -TotEng = -3240.9994 KinEng = 656.5957 Temp = 304.2462 -PotEng = -3897.5951 E_bond = 0.5996 E_angle = 2.7297 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5337 -E_coul = 27132.1087 E_long = -31737.5668 Press = -750.2327 -Volume = 11126.1710 -SHAKE stats (type/ave/delta) on step 1040000 - 2 0.957027 4.81972e-06 - 2 104.52 0.000449818 ----------------- Step 1040000 ----- CPU = 9941.1010 (sec) ---------------- -TotEng = -3376.0888 KinEng = 612.4407 Temp = 283.7861 -PotEng = -3988.5295 E_bond = 1.2543 E_angle = 0.6201 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6453 -E_coul = 27014.0042 E_long = -31736.0534 Press = -440.8660 -Volume = 11051.6949 -SHAKE stats (type/ave/delta) on step 1045000 - 2 0.957051 5.8631e-06 - 2 104.52 0.000576858 ----------------- Step 1045000 ----- CPU = 9988.8730 (sec) ---------------- -TotEng = -3281.4002 KinEng = 643.6426 Temp = 298.2441 -PotEng = -3925.0428 E_bond = 1.0501 E_angle = 1.2498 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5716 -E_coul = 27069.5368 E_long = -31738.4511 Press = 1108.4422 -Volume = 10423.1733 -SHAKE stats (type/ave/delta) on step 1050000 - 2 0.956952 7.27422e-06 - 2 104.52 0.000761965 ----------------- Step 1050000 ----- CPU = 10036.6576 (sec) ---------------- -TotEng = -3332.5758 KinEng = 620.9359 Temp = 287.7225 -PotEng = -3953.5117 E_bond = 0.0852 E_angle = 1.0609 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8356 -E_coul = 27009.8686 E_long = -31738.3620 Press = 303.3586 -Volume = 11089.0695 -SHAKE stats (type/ave/delta) on step 1055000 - 2 0.956978 6.97073e-06 - 2 104.52 0.000441225 ----------------- Step 1055000 ----- CPU = 10084.1742 (sec) ---------------- -TotEng = -3329.2569 KinEng = 617.1730 Temp = 285.9789 -PotEng = -3946.4299 E_bond = 0.7545 E_angle = 1.1746 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2637 -E_coul = 27064.4115 E_long = -31737.0342 Press = -746.4444 -Volume = 11114.0076 -SHAKE stats (type/ave/delta) on step 1060000 - 2 0.956963 5.90448e-06 - 2 104.52 0.000474112 ----------------- Step 1060000 ----- CPU = 10132.1678 (sec) ---------------- -TotEng = -3345.9111 KinEng = 615.3875 Temp = 285.1516 -PotEng = -3961.2986 E_bond = 0.0904 E_angle = 3.1551 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0075 -E_coul = 27044.4020 E_long = -31735.9536 Press = -365.7406 -Volume = 11048.8572 -SHAKE stats (type/ave/delta) on step 1065000 - 2 0.957043 4.20583e-06 - 2 104.52 0.000352844 ----------------- Step 1065000 ----- CPU = 10179.5133 (sec) ---------------- -TotEng = -3338.2577 KinEng = 650.2476 Temp = 301.3047 -PotEng = -3988.5053 E_bond = 0.0224 E_angle = 1.0498 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3158 -E_coul = 26996.8571 E_long = -31740.7503 Press = -131.6806 -Volume = 10954.6196 -SHAKE stats (type/ave/delta) on step 1070000 - 2 0.956947 6.88386e-06 - 2 104.52 0.000577091 ----------------- Step 1070000 ----- CPU = 10226.9750 (sec) ---------------- -TotEng = -3257.1235 KinEng = 651.6390 Temp = 301.9494 -PotEng = -3908.7625 E_bond = 0.1084 E_angle = 0.9417 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.0123 -E_coul = 27039.1266 E_long = -31737.9515 Press = 1618.6696 -Volume = 10764.3831 -SHAKE stats (type/ave/delta) on step 1075000 - 2 0.956971 6.61255e-06 - 2 104.52 0.000528014 ----------------- Step 1075000 ----- CPU = 10275.8490 (sec) ---------------- -TotEng = -3296.3894 KinEng = 641.0371 Temp = 297.0368 -PotEng = -3937.4265 E_bond = 0.0580 E_angle = 1.1351 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4357 -E_coul = 27018.5074 E_long = -31738.5627 Press = 724.7464 -Volume = 10940.4914 -SHAKE stats (type/ave/delta) on step 1080000 - 2 0.95699 4.58095e-06 - 2 104.52 0.000377079 ----------------- Step 1080000 ----- CPU = 10324.3897 (sec) ---------------- -TotEng = -3313.3171 KinEng = 639.7605 Temp = 296.4453 -PotEng = -3953.0776 E_bond = 0.1398 E_angle = 0.6872 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.0694 -E_coul = 27072.4691 E_long = -31737.4431 Press = -485.4223 -Volume = 10811.2744 -SHAKE stats (type/ave/delta) on step 1085000 - 2 0.956923 9.00398e-06 - 2 104.52 0.00064614 ----------------- Step 1085000 ----- CPU = 10371.5994 (sec) ---------------- -TotEng = -3325.6186 KinEng = 659.9495 Temp = 305.8003 -PotEng = -3985.5682 E_bond = 0.1702 E_angle = 0.8871 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9558 -E_coul = 27014.1732 E_long = -31735.7543 Press = -344.7086 -Volume = 10942.8020 -SHAKE stats (type/ave/delta) on step 1090000 - 2 0.957015 9.99831e-06 - 2 104.52 0.00079144 ----------------- Step 1090000 ----- CPU = 10419.6107 (sec) ---------------- -TotEng = -3293.4204 KinEng = 712.7014 Temp = 330.2439 -PotEng = -4006.1219 E_bond = 0.0289 E_angle = 0.8442 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.5316 -E_coul = 26924.4471 E_long = -31738.9738 Press = 1186.8393 -Volume = 10760.8345 -SHAKE stats (type/ave/delta) on step 1095000 - 2 0.956978 6.74712e-06 - 2 104.52 0.000531637 ----------------- Step 1095000 ----- CPU = 10467.9442 (sec) ---------------- -TotEng = -3353.1958 KinEng = 613.4443 Temp = 284.2512 -PotEng = -3966.6401 E_bond = 0.0620 E_angle = 0.8679 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.0717 -E_coul = 27013.6170 E_long = -31736.2587 Press = -354.0235 -Volume = 11084.4205 -SHAKE stats (type/ave/delta) on step 1100000 - 2 0.956982 6.26517e-06 - 2 104.52 0.000503431 ----------------- Step 1100000 ----- CPU = 10515.8775 (sec) ---------------- -TotEng = -3290.7944 KinEng = 677.5468 Temp = 313.9543 -PotEng = -3968.3412 E_bond = 0.4137 E_angle = 1.1928 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4886 -E_coul = 27009.7574 E_long = -31735.1937 Press = 286.0593 -Volume = 10924.9932 -SHAKE stats (type/ave/delta) on step 1105000 - 2 0.957064 4.79551e-06 - 2 104.52 0.000412537 ----------------- Step 1105000 ----- CPU = 10564.0001 (sec) ---------------- -TotEng = -3290.1376 KinEng = 670.5896 Temp = 310.7305 -PotEng = -3960.7271 E_bond = 1.4677 E_angle = 1.5821 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.8887 -E_coul = 26964.6738 E_long = -31735.3395 Press = 692.6804 -Volume = 11138.4748 -SHAKE stats (type/ave/delta) on step 1110000 - 2 0.957019 1.21862e-05 - 2 104.52 0.00102545 ----------------- Step 1110000 ----- CPU = 10612.3414 (sec) ---------------- -TotEng = -3369.3774 KinEng = 614.8917 Temp = 284.9219 -PotEng = -3984.2692 E_bond = 0.9587 E_angle = 0.9663 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7326 -E_coul = 26997.4324 E_long = -31738.3591 Press = -80.2546 -Volume = 10987.2551 -SHAKE stats (type/ave/delta) on step 1115000 - 2 0.956964 1.0029e-05 - 2 104.52 0.000771968 ----------------- Step 1115000 ----- CPU = 10659.9224 (sec) ---------------- -TotEng = -3304.1488 KinEng = 659.5147 Temp = 305.5988 -PotEng = -3963.6635 E_bond = 1.3091 E_angle = 0.7090 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7818 -E_coul = 27021.2259 E_long = -31737.6892 Press = -92.8557 -Volume = 10885.9751 -SHAKE stats (type/ave/delta) on step 1120000 - 2 0.957023 5.53463e-06 - 2 104.52 0.00057012 ----------------- Step 1120000 ----- CPU = 10708.3116 (sec) ---------------- -TotEng = -3205.2032 KinEng = 669.2322 Temp = 310.1016 -PotEng = -3874.4354 E_bond = 0.7045 E_angle = 1.1997 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0303 -E_coul = 27144.9222 E_long = -31738.2921 Press = 92.8454 -Volume = 10938.8927 -SHAKE stats (type/ave/delta) on step 1125000 - 2 0.956965 1.70423e-05 - 2 104.52 0.00179462 ----------------- Step 1125000 ----- CPU = 10757.4762 (sec) ---------------- -TotEng = -3295.5939 KinEng = 663.4558 Temp = 307.4250 -PotEng = -3959.0497 E_bond = 0.1856 E_angle = 1.7459 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.1305 -E_coul = 26985.0835 E_long = -31736.1954 Press = 1006.8189 -Volume = 10788.3673 -SHAKE stats (type/ave/delta) on step 1130000 - 2 0.957066 8.64929e-06 - 2 104.52 0.000927621 ----------------- Step 1130000 ----- CPU = 10802.7976 (sec) ---------------- -TotEng = -3260.9998 KinEng = 659.4808 Temp = 305.5831 -PotEng = -3920.4805 E_bond = 0.2281 E_angle = 1.7902 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4240 -E_coul = 27071.3276 E_long = -31737.2505 Press = 71.7907 -Volume = 11074.0732 -SHAKE stats (type/ave/delta) on step 1135000 - 2 0.956973 5.57882e-06 - 2 104.52 0.000439029 ----------------- Step 1135000 ----- CPU = 10848.0522 (sec) ---------------- -TotEng = -3334.8045 KinEng = 630.0071 Temp = 291.9259 -PotEng = -3964.8116 E_bond = 0.4897 E_angle = 1.9452 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.9613 -E_coul = 26983.0572 E_long = -31738.2650 Press = 477.6673 -Volume = 11153.7641 -SHAKE stats (type/ave/delta) on step 1140000 - 2 0.957009 5.40343e-06 - 2 104.52 0.000550244 ----------------- Step 1140000 ----- CPU = 10892.4347 (sec) ---------------- -TotEng = -3278.3689 KinEng = 658.9557 Temp = 305.3397 -PotEng = -3937.3246 E_bond = 3.2725 E_angle = 0.7026 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0811 -E_coul = 27049.8080 E_long = -31734.1887 Press = 531.4710 -Volume = 10958.3611 -SHAKE stats (type/ave/delta) on step 1145000 - 2 0.956954 5.20026e-06 - 2 104.52 0.000435727 ----------------- Step 1145000 ----- CPU = 10936.2983 (sec) ---------------- -TotEng = -3300.1152 KinEng = 666.2990 Temp = 308.7424 -PotEng = -3966.4142 E_bond = 1.1731 E_angle = 1.2889 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4693 -E_coul = 27026.2908 E_long = -31739.6363 Press = 41.7390 -Volume = 11074.6134 -SHAKE stats (type/ave/delta) on step 1150000 - 2 0.957002 4.17316e-06 - 2 104.52 0.000383266 ----------------- Step 1150000 ----- CPU = 10980.2921 (sec) ---------------- -TotEng = -3291.8984 KinEng = 657.1379 Temp = 304.4975 -PotEng = -3949.0364 E_bond = 0.1914 E_angle = 1.3986 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2811 -E_coul = 27065.3570 E_long = -31737.2644 Press = -667.5708 -Volume = 11135.8485 -SHAKE stats (type/ave/delta) on step 1155000 - 2 0.95699 5.93228e-06 - 2 104.52 0.000430523 ----------------- Step 1155000 ----- CPU = 11028.1067 (sec) ---------------- -TotEng = -3280.6413 KinEng = 647.6729 Temp = 300.1117 -PotEng = -3928.3142 E_bond = 0.3868 E_angle = 4.3604 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1423 -E_coul = 27084.5841 E_long = -31737.7878 Press = -246.4226 -Volume = 10868.5446 -SHAKE stats (type/ave/delta) on step 1160000 - 2 0.957016 6.03668e-06 - 2 104.52 0.000542696 ----------------- Step 1160000 ----- CPU = 11075.0386 (sec) ---------------- -TotEng = -3249.9650 KinEng = 657.5601 Temp = 304.6931 -PotEng = -3907.5250 E_bond = 0.1089 E_angle = 1.1880 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.8865 -E_coul = 27096.1758 E_long = -31737.8841 Press = 151.1466 -Volume = 11004.2712 -SHAKE stats (type/ave/delta) on step 1165000 - 2 0.956963 6.60872e-06 - 2 104.52 0.000451014 ----------------- Step 1165000 ----- CPU = 11123.4147 (sec) ---------------- -TotEng = -3272.0921 KinEng = 654.6281 Temp = 303.3345 -PotEng = -3926.7201 E_bond = 0.9843 E_angle = 4.0243 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4613 -E_coul = 27109.8255 E_long = -31738.0156 Press = -653.4151 -Volume = 10932.6713 -SHAKE stats (type/ave/delta) on step 1170000 - 2 0.956986 5.80098e-06 - 2 104.52 0.000405004 ----------------- Step 1170000 ----- CPU = 11172.1001 (sec) ---------------- -TotEng = -3274.4197 KinEng = 663.9226 Temp = 307.6413 -PotEng = -3938.3423 E_bond = 0.2220 E_angle = 1.3248 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.8312 -E_coul = 27107.5080 E_long = -31737.2282 Press = -955.2742 -Volume = 11085.6621 -SHAKE stats (type/ave/delta) on step 1175000 - 2 0.956982 1.01851e-05 - 2 104.52 0.000682708 ----------------- Step 1175000 ----- CPU = 11220.3306 (sec) ---------------- -TotEng = -3345.8520 KinEng = 654.4669 Temp = 303.2598 -PotEng = -4000.3190 E_bond = 0.0864 E_angle = 2.0804 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.2086 -E_coul = 27021.8144 E_long = -31740.5088 Press = -1003.0814 -Volume = 10979.4045 -SHAKE stats (type/ave/delta) on step 1180000 - 2 0.95694 5.48094e-06 - 2 104.52 0.000569811 ----------------- Step 1180000 ----- CPU = 11268.6472 (sec) ---------------- -TotEng = -3309.7615 KinEng = 651.0513 Temp = 301.6771 -PotEng = -3960.8127 E_bond = 0.4957 E_angle = 0.8207 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.2445 -E_coul = 27064.8381 E_long = -31738.2117 Press = -470.7921 -Volume = 10989.5921 -SHAKE stats (type/ave/delta) on step 1185000 - 2 0.956941 6.88083e-06 - 2 104.52 0.00043724 ----------------- Step 1185000 ----- CPU = 11317.1239 (sec) ---------------- -TotEng = -3307.1944 KinEng = 634.0869 Temp = 293.8163 -PotEng = -3941.2813 E_bond = 0.0365 E_angle = 2.0891 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.2499 -E_coul = 27089.1205 E_long = -31739.7772 Press = -899.3758 -Volume = 11157.8954 -SHAKE stats (type/ave/delta) on step 1190000 - 2 0.957002 9.49271e-06 - 2 104.52 0.000891995 ----------------- Step 1190000 ----- CPU = 11365.2930 (sec) ---------------- -TotEng = -3276.1521 KinEng = 652.9417 Temp = 302.5530 -PotEng = -3929.0938 E_bond = 0.8785 E_angle = 2.7897 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.7540 -E_coul = 27002.5092 E_long = -31737.0252 Press = 1640.7134 -Volume = 10729.1626 -SHAKE stats (type/ave/delta) on step 1195000 - 2 0.956995 1.29384e-05 - 2 104.52 0.00066118 ----------------- Step 1195000 ----- CPU = 11414.1602 (sec) ---------------- -TotEng = -3319.8349 KinEng = 631.8329 Temp = 292.7719 -PotEng = -3951.6678 E_bond = 0.1952 E_angle = 1.7831 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.1070 -E_coul = 27082.4010 E_long = -31739.1541 Press = -599.7330 -Volume = 10820.6752 -SHAKE stats (type/ave/delta) on step 1200000 - 2 0.957011 5.48293e-06 - 2 104.52 0.000559379 ----------------- Step 1200000 ----- CPU = 11462.9940 (sec) ---------------- -TotEng = -3246.8387 KinEng = 664.0449 Temp = 307.6979 -PotEng = -3910.8836 E_bond = 0.8862 E_angle = 2.4013 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.5724 -E_coul = 27138.8269 E_long = -31735.5705 Press = -855.2404 -Volume = 10886.5672 -SHAKE stats (type/ave/delta) on step 1205000 - 2 0.957018 9.45038e-06 - 2 104.52 0.00056812 ----------------- Step 1205000 ----- CPU = 11511.6988 (sec) ---------------- -TotEng = -3313.2037 KinEng = 637.1189 Temp = 295.2213 -PotEng = -3950.3226 E_bond = 0.4638 E_angle = 5.1559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2628 -E_coul = 27008.0541 E_long = -31737.2592 Press = 344.8128 -Volume = 11208.5607 -SHAKE stats (type/ave/delta) on step 1210000 - 2 0.957018 5.34461e-06 - 2 104.52 0.000654333 ----------------- Step 1210000 ----- CPU = 11559.6628 (sec) ---------------- -TotEng = -3339.6906 KinEng = 627.4790 Temp = 290.7544 -PotEng = -3967.1696 E_bond = 0.5405 E_angle = 2.9424 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.5438 -E_coul = 27041.0136 E_long = -31737.2099 Press = -297.9416 -Volume = 11059.2455 -SHAKE stats (type/ave/delta) on step 1215000 - 2 0.957 6.08372e-06 - 2 104.52 0.000506682 ----------------- Step 1215000 ----- CPU = 11608.4263 (sec) ---------------- -TotEng = -3286.6485 KinEng = 627.2035 Temp = 290.6268 -PotEng = -3913.8520 E_bond = 0.1675 E_angle = 3.3737 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1498 -E_coul = 27090.2508 E_long = -31735.7937 Press = -96.9829 -Volume = 10997.8293 -SHAKE stats (type/ave/delta) on step 1220000 - 2 0.957009 1.7927e-05 - 2 104.52 0.00199647 ----------------- Step 1220000 ----- CPU = 11656.2236 (sec) ---------------- -TotEng = -3289.6663 KinEng = 651.4207 Temp = 301.8483 -PotEng = -3941.0870 E_bond = 0.0787 E_angle = 6.7381 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.3181 -E_coul = 27078.6698 E_long = -31736.8918 Press = -273.6904 -Volume = 10868.1573 -SHAKE stats (type/ave/delta) on step 1225000 - 2 0.957063 1.13324e-05 - 2 104.52 0.00108244 ----------------- Step 1225000 ----- CPU = 11705.2640 (sec) ---------------- -TotEng = -3261.6443 KinEng = 644.3122 Temp = 298.5544 -PotEng = -3905.9565 E_bond = 0.0861 E_angle = 0.5460 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7028 -E_coul = 27111.3896 E_long = -31735.6811 Press = -299.2590 -Volume = 11099.2593 -SHAKE stats (type/ave/delta) on step 1230000 - 2 0.957054 1.08964e-05 - 2 104.52 0.000617789 ----------------- Step 1230000 ----- CPU = 11753.9289 (sec) ---------------- -TotEng = -3286.7602 KinEng = 656.8165 Temp = 304.3485 -PotEng = -3943.5768 E_bond = 0.0244 E_angle = 4.8563 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1138 -E_coul = 27025.1764 E_long = -31733.7478 Press = 331.2460 -Volume = 11024.1902 -SHAKE stats (type/ave/delta) on step 1235000 - 2 0.957032 1.09662e-05 - 2 104.52 0.000802951 ----------------- Step 1235000 ----- CPU = 11802.7817 (sec) ---------------- -TotEng = -3317.5221 KinEng = 653.6539 Temp = 302.8831 -PotEng = -3971.1760 E_bond = 0.4405 E_angle = 2.0427 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.7388 -E_coul = 26985.6598 E_long = -31738.0580 Press = 422.5987 -Volume = 11031.7368 -SHAKE stats (type/ave/delta) on step 1240000 - 2 0.95697 8.02493e-06 - 2 104.52 0.00060389 ----------------- Step 1240000 ----- CPU = 11849.9601 (sec) ---------------- -TotEng = -3228.7634 KinEng = 658.4874 Temp = 305.1228 -PotEng = -3887.2508 E_bond = 1.1175 E_angle = 1.8414 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1121 -E_coul = 27125.1810 E_long = -31734.5027 Press = 141.4787 -Volume = 11052.8826 -SHAKE stats (type/ave/delta) on step 1245000 - 2 0.957058 1.01788e-05 - 2 104.52 0.000835979 ----------------- Step 1245000 ----- CPU = 11897.9598 (sec) ---------------- -TotEng = -3239.9122 KinEng = 656.9254 Temp = 304.3990 -PotEng = -3896.8377 E_bond = 1.3735 E_angle = 1.5269 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.1801 -E_coul = 27127.8592 E_long = -31735.7772 Press = -511.3658 -Volume = 11136.8428 -SHAKE stats (type/ave/delta) on step 1250000 - 2 0.956988 5.79261e-06 - 2 104.52 0.000518531 ----------------- Step 1250000 ----- CPU = 11946.2625 (sec) ---------------- -TotEng = -3287.1074 KinEng = 653.4080 Temp = 302.7691 -PotEng = -3940.5153 E_bond = 0.3738 E_angle = 0.9564 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.0668 -E_coul = 27073.9979 E_long = -31734.9103 Press = -32.9644 -Volume = 10803.7804 -SHAKE stats (type/ave/delta) on step 1255000 - 2 0.95705 5.59268e-06 - 2 104.52 0.000466059 ----------------- Step 1255000 ----- CPU = 11991.6842 (sec) ---------------- -TotEng = -3283.6270 KinEng = 656.3436 Temp = 304.1294 -PotEng = -3939.9705 E_bond = 0.5153 E_angle = 2.1156 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2654 -E_coul = 27033.5291 E_long = -31739.3959 Press = 313.3581 -Volume = 10927.2470 -SHAKE stats (type/ave/delta) on step 1260000 - 2 0.956963 6.06932e-06 - 2 104.52 0.00057979 ----------------- Step 1260000 ----- CPU = 12036.7766 (sec) ---------------- -TotEng = -3287.0916 KinEng = 649.2294 Temp = 300.8329 -PotEng = -3936.3210 E_bond = 0.8098 E_angle = 1.3682 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.0445 -E_coul = 27090.5679 E_long = -31737.1114 Press = -487.0132 -Volume = 10982.1288 -SHAKE stats (type/ave/delta) on step 1265000 - 2 0.957027 1.46188e-05 - 2 104.52 0.00179072 ----------------- Step 1265000 ----- CPU = 12083.0808 (sec) ---------------- -TotEng = -3300.4602 KinEng = 662.3333 Temp = 306.9048 -PotEng = -3962.7935 E_bond = 0.0462 E_angle = 1.5924 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9218 -E_coul = 27032.4045 E_long = -31736.7585 Press = -128.5400 -Volume = 10933.2709 -SHAKE stats (type/ave/delta) on step 1270000 - 2 0.957026 5.40867e-06 - 2 104.52 0.000436782 ----------------- Step 1270000 ----- CPU = 12128.3354 (sec) ---------------- -TotEng = -3255.9934 KinEng = 645.6657 Temp = 299.1816 -PotEng = -3901.6591 E_bond = 0.0826 E_angle = 1.1587 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8011 -E_coul = 27078.9933 E_long = -31734.6948 Press = 616.7928 -Volume = 10902.2295 -SHAKE stats (type/ave/delta) on step 1275000 - 2 0.95703 9.83282e-06 - 2 104.52 0.000909242 ----------------- Step 1275000 ----- CPU = 12174.6969 (sec) ---------------- -TotEng = -3286.4893 KinEng = 625.6483 Temp = 289.9062 -PotEng = -3912.1376 E_bond = 0.3598 E_angle = 0.9581 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.6829 -E_coul = 27080.2738 E_long = -31735.4123 Press = -296.1808 -Volume = 11232.0891 -SHAKE stats (type/ave/delta) on step 1280000 - 2 0.957007 6.8669e-06 - 2 104.52 0.00054498 ----------------- Step 1280000 ----- CPU = 12222.6418 (sec) ---------------- -TotEng = -3186.7817 KinEng = 673.6082 Temp = 312.1293 -PotEng = -3860.3900 E_bond = 0.1518 E_angle = 0.8917 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2528 -E_coul = 27165.6153 E_long = -31736.3015 Press = 103.9252 -Volume = 11057.1374 -SHAKE stats (type/ave/delta) on step 1285000 - 2 0.957024 7.01771e-06 - 2 104.52 0.000412726 ----------------- Step 1285000 ----- CPU = 12270.1361 (sec) ---------------- -TotEng = -3295.6868 KinEng = 649.2271 Temp = 300.8318 -PotEng = -3944.9139 E_bond = 0.5022 E_angle = 0.6982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9881 -E_coul = 27059.5065 E_long = -31739.6088 Press = 397.3496 -Volume = 10724.9517 -SHAKE stats (type/ave/delta) on step 1290000 - 2 0.957013 1.16119e-05 - 2 104.52 0.000653249 ----------------- Step 1290000 ----- CPU = 12317.4759 (sec) ---------------- -TotEng = -3261.1579 KinEng = 684.7024 Temp = 317.2700 -PotEng = -3945.8603 E_bond = 0.2932 E_angle = 1.6049 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3414 -E_coul = 27010.8780 E_long = -31735.9777 Press = 785.9173 -Volume = 10942.7850 -SHAKE stats (type/ave/delta) on step 1295000 - 2 0.956995 9.92786e-06 - 2 104.52 0.00082956 ----------------- Step 1295000 ----- CPU = 12366.0179 (sec) ---------------- -TotEng = -3301.5213 KinEng = 635.6052 Temp = 294.5198 -PotEng = -3937.1265 E_bond = 0.2825 E_angle = 1.1781 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8307 -E_coul = 27030.4522 E_long = -31736.8700 Press = 678.8833 -Volume = 10943.2692 -SHAKE stats (type/ave/delta) on step 1300000 - 2 0.956973 4.6874e-06 - 2 104.52 0.000436941 ----------------- Step 1300000 ----- CPU = 12412.9328 (sec) ---------------- -TotEng = -3312.1278 KinEng = 636.3948 Temp = 294.8857 -PotEng = -3948.5226 E_bond = 0.3675 E_angle = 1.0764 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.9142 -E_coul = 27062.9031 E_long = -31733.7837 Press = -411.1210 -Volume = 11117.9012 -SHAKE stats (type/ave/delta) on step 1305000 - 2 0.956991 4.92693e-06 - 2 104.52 0.000348076 ----------------- Step 1305000 ----- CPU = 12459.2676 (sec) ---------------- -TotEng = -3203.6965 KinEng = 664.9648 Temp = 308.1242 -PotEng = -3868.6613 E_bond = 0.0981 E_angle = 3.0435 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8332 -E_coul = 27116.6250 E_long = -31735.2611 Press = 944.9614 -Volume = 10939.3429 -SHAKE stats (type/ave/delta) on step 1310000 - 2 0.956953 6.42255e-06 - 2 104.52 0.000533813 ----------------- Step 1310000 ----- CPU = 12507.8334 (sec) ---------------- -TotEng = -3304.5931 KinEng = 633.1924 Temp = 293.4018 -PotEng = -3937.7854 E_bond = 0.1435 E_angle = 1.6302 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8819 -E_coul = 27114.5940 E_long = -31738.0350 Press = -1067.7026 -Volume = 10938.2340 -SHAKE stats (type/ave/delta) on step 1315000 - 2 0.956971 6.79866e-06 - 2 104.52 0.000572809 ----------------- Step 1315000 ----- CPU = 12556.3779 (sec) ---------------- -TotEng = -3304.0968 KinEng = 638.4136 Temp = 295.8212 -PotEng = -3942.5104 E_bond = 0.3159 E_angle = 2.0314 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.2343 -E_coul = 27067.5424 E_long = -31738.6343 Press = -70.0525 -Volume = 10725.1472 -SHAKE stats (type/ave/delta) on step 1320000 - 2 0.957051 4.69868e-06 - 2 104.52 0.000373764 ----------------- Step 1320000 ----- CPU = 12604.2274 (sec) ---------------- -TotEng = -3233.7934 KinEng = 666.5595 Temp = 308.8631 -PotEng = -3900.3529 E_bond = 0.1270 E_angle = 1.6654 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7367 -E_coul = 27088.4849 E_long = -31733.3669 Press = 581.7822 -Volume = 10880.1362 -SHAKE stats (type/ave/delta) on step 1325000 - 2 0.956938 5.92419e-06 - 2 104.52 0.000416431 ----------------- Step 1325000 ----- CPU = 12651.7056 (sec) ---------------- -TotEng = -3290.8275 KinEng = 661.3857 Temp = 306.4657 -PotEng = -3952.2133 E_bond = 0.0714 E_angle = 2.5742 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3277 -E_coul = 27049.1480 E_long = -31735.3345 Press = -507.0047 -Volume = 11141.2945 -SHAKE stats (type/ave/delta) on step 1330000 - 2 0.957057 7.78262e-06 - 2 104.52 0.00069289 ----------------- Step 1330000 ----- CPU = 12699.9192 (sec) ---------------- -TotEng = -3290.8977 KinEng = 650.0659 Temp = 301.2205 -PotEng = -3940.9637 E_bond = 0.4070 E_angle = 1.2804 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6176 -E_coul = 27063.5953 E_long = -31739.8640 Press = -122.5377 -Volume = 11148.0452 -SHAKE stats (type/ave/delta) on step 1335000 - 2 0.956978 5.74875e-06 - 2 104.52 0.00054468 ----------------- Step 1335000 ----- CPU = 12748.2232 (sec) ---------------- -TotEng = -3299.6396 KinEng = 622.6136 Temp = 288.4999 -PotEng = -3922.2532 E_bond = 1.9563 E_angle = 0.9005 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7451 -E_coul = 27093.3741 E_long = -31739.2291 Press = -459.5349 -Volume = 11263.4825 -SHAKE stats (type/ave/delta) on step 1340000 - 2 0.957025 8.93664e-06 - 2 104.52 0.000726453 ----------------- Step 1340000 ----- CPU = 12796.8419 (sec) ---------------- -TotEng = -3250.4197 KinEng = 688.3515 Temp = 318.9609 -PotEng = -3938.7712 E_bond = 0.4072 E_angle = 2.5800 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.9783 -E_coul = 27108.7110 E_long = -31738.4477 Press = -1363.7471 -Volume = 11256.3313 -SHAKE stats (type/ave/delta) on step 1345000 - 2 0.957012 6.19211e-06 - 2 104.52 0.000440176 ----------------- Step 1345000 ----- CPU = 12845.2727 (sec) ---------------- -TotEng = -3332.4424 KinEng = 652.6190 Temp = 302.4035 -PotEng = -3985.0615 E_bond = 0.4603 E_angle = 2.0298 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8998 -E_coul = 26981.8181 E_long = -31736.2693 Press = 402.7150 -Volume = 10722.9487 -SHAKE stats (type/ave/delta) on step 1350000 - 2 0.957001 5.8236e-06 - 2 104.52 0.000570457 ----------------- Step 1350000 ----- CPU = 12893.0763 (sec) ---------------- -TotEng = -3368.3559 KinEng = 654.5327 Temp = 303.2903 -PotEng = -4022.8886 E_bond = 0.1210 E_angle = 0.7363 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.6452 -E_coul = 26932.6940 E_long = -31739.0851 Press = 401.5467 -Volume = 10814.6954 -SHAKE stats (type/ave/delta) on step 1355000 - 2 0.956981 5.96231e-06 - 2 104.52 0.000477959 ----------------- Step 1355000 ----- CPU = 12941.7398 (sec) ---------------- -TotEng = -3318.4703 KinEng = 641.1855 Temp = 297.1056 -PotEng = -3959.6559 E_bond = 0.2376 E_angle = 1.4398 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6849 -E_coul = 27046.9763 E_long = -31739.9945 Press = -70.6587 -Volume = 10840.4073 -SHAKE stats (type/ave/delta) on step 1360000 - 2 0.957014 4.88977e-06 - 2 104.52 0.000490157 ----------------- Step 1360000 ----- CPU = 12988.9575 (sec) ---------------- -TotEng = -3349.3212 KinEng = 653.6632 Temp = 302.8874 -PotEng = -4002.9844 E_bond = 0.1249 E_angle = 1.0150 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.1816 -E_coul = 27018.1020 E_long = -31735.4078 Press = -1124.7608 -Volume = 11000.7866 -SHAKE stats (type/ave/delta) on step 1365000 - 2 0.95697 7.64255e-06 - 2 104.52 0.000478675 ----------------- Step 1365000 ----- CPU = 13036.8774 (sec) ---------------- -TotEng = -3307.1284 KinEng = 620.5934 Temp = 287.5638 -PotEng = -3927.7218 E_bond = 0.4276 E_angle = 0.5276 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3289 -E_coul = 27083.7648 E_long = -31734.7707 Press = -17.4480 -Volume = 10929.4034 -SHAKE stats (type/ave/delta) on step 1370000 - 2 0.957042 5.41851e-06 - 2 104.52 0.000533204 ----------------- Step 1370000 ----- CPU = 13083.8729 (sec) ---------------- -TotEng = -3309.4477 KinEng = 658.7214 Temp = 305.2312 -PotEng = -3968.1691 E_bond = 0.3233 E_angle = 1.8518 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.1102 -E_coul = 26975.3479 E_long = -31738.8024 Press = 848.6397 -Volume = 11032.9057 -SHAKE stats (type/ave/delta) on step 1375000 - 2 0.956989 7.11901e-06 - 2 104.52 0.000499433 ----------------- Step 1375000 ----- CPU = 13132.1405 (sec) ---------------- -TotEng = -3344.4045 KinEng = 632.2360 Temp = 292.9587 -PotEng = -3976.6406 E_bond = 0.2109 E_angle = 1.2120 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6334 -E_coul = 27019.9048 E_long = -31738.6016 Press = -82.3428 -Volume = 10846.9960 -SHAKE stats (type/ave/delta) on step 1380000 - 2 0.956968 4.38697e-06 - 2 104.52 0.000458355 ----------------- Step 1380000 ----- CPU = 13178.5940 (sec) ---------------- -TotEng = -3296.4793 KinEng = 657.6559 Temp = 304.7375 -PotEng = -3954.1352 E_bond = 0.1577 E_angle = 1.3685 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9400 -E_coul = 26984.6966 E_long = -31738.2980 Press = 953.6416 -Volume = 11018.1428 -SHAKE stats (type/ave/delta) on step 1385000 - 2 0.957003 9.66672e-06 - 2 104.52 0.000478762 ----------------- Step 1385000 ----- CPU = 13223.9906 (sec) ---------------- -TotEng = -3218.5456 KinEng = 656.9172 Temp = 304.3952 -PotEng = -3875.4629 E_bond = 0.1572 E_angle = 1.1254 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2636 -E_coul = 27168.5572 E_long = -31735.5662 Press = -96.4439 -Volume = 10812.3981 -SHAKE stats (type/ave/delta) on step 1390000 - 2 0.957002 5.43526e-06 - 2 104.52 0.000390601 ----------------- Step 1390000 ----- CPU = 13269.6185 (sec) ---------------- -TotEng = -3313.1534 KinEng = 633.5667 Temp = 293.5753 -PotEng = -3946.7201 E_bond = 0.1850 E_angle = 0.5479 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9859 -E_coul = 27061.1065 E_long = -31737.5454 Press = -633.9647 -Volume = 11205.8296 -SHAKE stats (type/ave/delta) on step 1395000 - 2 0.957025 7.50791e-06 - 2 104.52 0.000713995 ----------------- Step 1395000 ----- CPU = 13315.0864 (sec) ---------------- -TotEng = -3311.3395 KinEng = 634.6066 Temp = 294.0571 -PotEng = -3945.9461 E_bond = 0.1681 E_angle = 0.5869 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5119 -E_coul = 27024.4968 E_long = -31735.7096 Press = 258.4176 -Volume = 11045.7264 -SHAKE stats (type/ave/delta) on step 1400000 - 2 0.957018 9.77279e-06 - 2 104.52 0.000636464 ----------------- Step 1400000 ----- CPU = 13359.8771 (sec) ---------------- -TotEng = -3302.7137 KinEng = 667.4411 Temp = 309.2716 -PotEng = -3970.1549 E_bond = 0.2731 E_angle = 0.8342 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.6410 -E_coul = 27006.0100 E_long = -31736.9131 Press = 80.7653 -Volume = 11041.9762 -SHAKE stats (type/ave/delta) on step 1405000 - 2 0.957005 4.85648e-06 - 2 104.52 0.000418995 ----------------- Step 1405000 ----- CPU = 13407.3845 (sec) ---------------- -TotEng = -3292.1924 KinEng = 661.0606 Temp = 306.3151 -PotEng = -3953.2530 E_bond = 0.1968 E_angle = 0.6300 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6002 -E_coul = 27064.6739 E_long = -31737.3539 Press = -682.4913 -Volume = 11281.7489 -SHAKE stats (type/ave/delta) on step 1410000 - 2 0.956992 1.14012e-05 - 2 104.52 0.000740056 ----------------- Step 1410000 ----- CPU = 13455.8322 (sec) ---------------- -TotEng = -3233.2021 KinEng = 658.4274 Temp = 305.0949 -PotEng = -3891.6294 E_bond = 0.8599 E_angle = 1.1473 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 651.6595 -E_coul = 27191.9812 E_long = -31737.2773 Press = -1061.4164 -Volume = 11039.2891 -SHAKE stats (type/ave/delta) on step 1415000 - 2 0.957047 5.36912e-06 - 2 104.52 0.000483205 ----------------- Step 1415000 ----- CPU = 13503.9258 (sec) ---------------- -TotEng = -3313.6756 KinEng = 650.3953 Temp = 301.3731 -PotEng = -3964.0709 E_bond = 0.3633 E_angle = 0.8596 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.6524 -E_coul = 27045.3041 E_long = -31739.2503 Press = -331.8779 -Volume = 11030.3637 -SHAKE stats (type/ave/delta) on step 1420000 - 2 0.957015 5.63142e-06 - 2 104.52 0.000473091 ----------------- Step 1420000 ----- CPU = 13551.8235 (sec) ---------------- -TotEng = -3326.6484 KinEng = 636.0661 Temp = 294.7334 -PotEng = -3962.7144 E_bond = 0.2477 E_angle = 0.3668 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.4679 -E_coul = 26964.1630 E_long = -31735.9598 Press = 1066.6678 -Volume = 10908.9714 -SHAKE stats (type/ave/delta) on step 1425000 - 2 0.957003 9.15187e-06 - 2 104.52 0.000690114 ----------------- Step 1425000 ----- CPU = 13600.0057 (sec) ---------------- -TotEng = -3303.6217 KinEng = 623.1803 Temp = 288.7625 -PotEng = -3926.8020 E_bond = 0.0742 E_angle = 0.9278 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8917 -E_coul = 27048.6325 E_long = -31735.3281 Press = 361.0007 -Volume = 11009.6731 -SHAKE stats (type/ave/delta) on step 1430000 - 2 0.956994 1.66992e-05 - 2 104.52 0.00151708 ----------------- Step 1430000 ----- CPU = 13647.3503 (sec) ---------------- -TotEng = -3238.9994 KinEng = 652.6628 Temp = 302.4238 -PotEng = -3891.6622 E_bond = 0.0588 E_angle = 0.8187 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.8114 -E_coul = 27121.8820 E_long = -31734.2331 Press = 165.1523 -Volume = 10940.1839 -SHAKE stats (type/ave/delta) on step 1435000 - 2 0.956991 5.23626e-06 - 2 104.52 0.000453108 ----------------- Step 1435000 ----- CPU = 13694.8244 (sec) ---------------- -TotEng = -3250.2357 KinEng = 658.5306 Temp = 305.1428 -PotEng = -3908.7664 E_bond = 0.5187 E_angle = 0.4490 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6453 -E_coul = 27119.6614 E_long = -31739.0407 Press = -306.7791 -Volume = 11001.2438 -SHAKE stats (type/ave/delta) on step 1440000 - 2 0.956978 1.30459e-05 - 2 104.52 0.000946905 ----------------- Step 1440000 ----- CPU = 13742.0527 (sec) ---------------- -TotEng = -3281.3915 KinEng = 675.5688 Temp = 313.0378 -PotEng = -3956.9603 E_bond = 0.0845 E_angle = 1.1540 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6577 -E_coul = 27053.2852 E_long = -31737.1418 Press = -4.2625 -Volume = 10879.2632 -SHAKE stats (type/ave/delta) on step 1445000 - 2 0.956977 8.38314e-06 - 2 104.52 0.000620907 ----------------- Step 1445000 ----- CPU = 13789.2415 (sec) ---------------- -TotEng = -3344.5059 KinEng = 657.4369 Temp = 304.6360 -PotEng = -4001.9427 E_bond = 0.2696 E_angle = 0.8423 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.6231 -E_coul = 26952.1485 E_long = -31735.8263 Press = 497.0324 -Volume = 10884.0260 -SHAKE stats (type/ave/delta) on step 1450000 - 2 0.956978 1.56448e-05 - 2 104.52 0.00165559 ----------------- Step 1450000 ----- CPU = 13835.9529 (sec) ---------------- -TotEng = -3262.0858 KinEng = 659.0849 Temp = 305.3996 -PotEng = -3921.1707 E_bond = 0.4343 E_angle = 0.5333 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3453 -E_coul = 27068.6977 E_long = -31735.1813 Press = 140.6861 -Volume = 11107.8722 -SHAKE stats (type/ave/delta) on step 1455000 - 2 0.956954 7.56904e-06 - 2 104.52 0.000430862 ----------------- Step 1455000 ----- CPU = 13883.8890 (sec) ---------------- -TotEng = -3244.4078 KinEng = 657.8620 Temp = 304.8330 -PotEng = -3902.2699 E_bond = 0.2706 E_angle = 2.2282 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2970 -E_coul = 27098.5763 E_long = -31737.6420 Press = 308.4406 -Volume = 10934.3812 -SHAKE stats (type/ave/delta) on step 1460000 - 2 0.957067 6.95348e-06 - 2 104.52 0.000449485 ----------------- Step 1460000 ----- CPU = 13931.6936 (sec) ---------------- -TotEng = -3276.5457 KinEng = 664.9279 Temp = 308.1071 -PotEng = -3941.4736 E_bond = 1.7731 E_angle = 2.5560 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.6263 -E_coul = 26979.7734 E_long = -31736.2024 Press = 839.2719 -Volume = 11140.1905 -SHAKE stats (type/ave/delta) on step 1465000 - 2 0.956944 8.66511e-06 - 2 104.52 0.000789584 ----------------- Step 1465000 ----- CPU = 13978.8328 (sec) ---------------- -TotEng = -3276.8810 KinEng = 678.4614 Temp = 314.3781 -PotEng = -3955.3424 E_bond = 0.8181 E_angle = 2.3730 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.0840 -E_coul = 27061.3906 E_long = -31736.0081 Press = -363.7728 -Volume = 10926.1715 -SHAKE stats (type/ave/delta) on step 1470000 - 2 0.956962 8.08353e-06 - 2 104.52 0.000529044 ----------------- Step 1470000 ----- CPU = 14026.5677 (sec) ---------------- -TotEng = -3355.4384 KinEng = 623.6510 Temp = 288.9806 -PotEng = -3979.0894 E_bond = 0.0715 E_angle = 1.5256 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7624 -E_coul = 26980.9738 E_long = -31737.4227 Press = 1001.0570 -Volume = 10622.5121 -SHAKE stats (type/ave/delta) on step 1475000 - 2 0.957063 6.53615e-06 - 2 104.52 0.000428598 ----------------- Step 1475000 ----- CPU = 14074.6777 (sec) ---------------- -TotEng = -3290.1415 KinEng = 634.6356 Temp = 294.0706 -PotEng = -3924.7771 E_bond = 0.3768 E_angle = 0.9459 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8138 -E_coul = 27065.5858 E_long = -31736.4995 Press = -98.4177 -Volume = 11167.8904 -SHAKE stats (type/ave/delta) on step 1480000 - 2 0.957047 6.04613e-06 - 2 104.52 0.00049924 ----------------- Step 1480000 ----- CPU = 14122.8031 (sec) ---------------- -TotEng = -3354.7501 KinEng = 617.5678 Temp = 286.1619 -PotEng = -3972.3180 E_bond = 1.3282 E_angle = 1.2778 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4366 -E_coul = 27018.8571 E_long = -31737.2177 Press = -288.6305 -Volume = 11089.4850 -SHAKE stats (type/ave/delta) on step 1485000 - 2 0.957056 9.43791e-06 - 2 104.52 0.000861878 ----------------- Step 1485000 ----- CPU = 14171.4726 (sec) ---------------- -TotEng = -3259.4198 KinEng = 685.6959 Temp = 317.7303 -PotEng = -3945.1157 E_bond = 0.0427 E_angle = 1.2590 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0988 -E_coul = 27035.9992 E_long = -31738.5155 Press = 49.8824 -Volume = 11147.4149 -SHAKE stats (type/ave/delta) on step 1490000 - 2 0.957 1.32093e-05 - 2 104.52 0.000948274 ----------------- Step 1490000 ----- CPU = 14218.9954 (sec) ---------------- -TotEng = -3216.0892 KinEng = 684.1865 Temp = 317.0309 -PotEng = -3900.2757 E_bond = 0.0219 E_angle = 0.6400 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.4616 -E_coul = 27120.4714 E_long = -31735.8705 Press = 106.3556 -Volume = 10936.5110 -SHAKE stats (type/ave/delta) on step 1495000 - 2 0.957029 4.57632e-06 - 2 104.52 0.000493848 ----------------- Step 1495000 ----- CPU = 14266.5861 (sec) ---------------- -TotEng = -3347.8270 KinEng = 660.0742 Temp = 305.8580 -PotEng = -4007.9013 E_bond = 0.3055 E_angle = 2.4395 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7329 -E_coul = 27013.2940 E_long = -31738.6731 Press = -1098.3589 -Volume = 11144.3477 -SHAKE stats (type/ave/delta) on step 1500000 - 2 0.957003 5.15996e-06 - 2 104.52 0.00041284 ----------------- Step 1500000 ----- CPU = 14314.0937 (sec) ---------------- -TotEng = -3332.0196 KinEng = 651.9249 Temp = 302.0819 -PotEng = -3983.9446 E_bond = 0.3678 E_angle = 1.1966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2871 -E_coul = 26969.3403 E_long = -31735.1364 Press = 883.5411 -Volume = 10797.8785 -SHAKE stats (type/ave/delta) on step 1505000 - 2 0.957036 6.42507e-06 - 2 104.52 0.000544076 ----------------- Step 1505000 ----- CPU = 14359.1219 (sec) ---------------- -TotEng = -3297.8152 KinEng = 626.8610 Temp = 290.4680 -PotEng = -3924.6762 E_bond = 0.2248 E_angle = 2.3727 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8395 -E_coul = 27065.9004 E_long = -31735.0136 Press = -108.8672 -Volume = 11257.2874 -SHAKE stats (type/ave/delta) on step 1510000 - 2 0.956979 1.04601e-05 - 2 104.52 0.00096112 ----------------- Step 1510000 ----- CPU = 14404.9049 (sec) ---------------- -TotEng = -3288.1342 KinEng = 655.7745 Temp = 303.8657 -PotEng = -3943.9087 E_bond = 0.9886 E_angle = 1.2301 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.3033 -E_coul = 27084.1785 E_long = -31738.6092 Press = -561.9853 -Volume = 10941.7039 -SHAKE stats (type/ave/delta) on step 1515000 - 2 0.95704 4.91128e-06 - 2 104.52 0.000483904 ----------------- Step 1515000 ----- CPU = 14451.3588 (sec) ---------------- -TotEng = -3311.4102 KinEng = 639.5723 Temp = 296.3581 -PotEng = -3950.9825 E_bond = 0.1845 E_angle = 1.8949 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.5179 -E_coul = 27045.7798 E_long = -31737.3595 Press = -276.1184 -Volume = 11175.2646 -SHAKE stats (type/ave/delta) on step 1520000 - 2 0.95696 9.30526e-06 - 2 104.52 0.000758192 ----------------- Step 1520000 ----- CPU = 14498.1745 (sec) ---------------- -TotEng = -3306.4094 KinEng = 636.8786 Temp = 295.1099 -PotEng = -3943.2881 E_bond = 0.0636 E_angle = 2.9096 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.8819 -E_coul = 27086.0304 E_long = -31737.1735 Press = -620.9091 -Volume = 10960.2307 -SHAKE stats (type/ave/delta) on step 1525000 - 2 0.957019 4.51423e-06 - 2 104.52 0.000425206 ----------------- Step 1525000 ----- CPU = 14544.0991 (sec) ---------------- -TotEng = -3262.5733 KinEng = 681.7496 Temp = 315.9017 -PotEng = -3944.3228 E_bond = 0.7487 E_angle = 2.9774 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8184 -E_coul = 27067.5281 E_long = -31739.3953 Press = -187.4467 -Volume = 10919.3370 -SHAKE stats (type/ave/delta) on step 1530000 - 2 0.95701 6.27054e-06 - 2 104.52 0.000517073 ----------------- Step 1530000 ----- CPU = 14590.7212 (sec) ---------------- -TotEng = -3238.1076 KinEng = 668.9729 Temp = 309.9814 -PotEng = -3907.0804 E_bond = 1.7258 E_angle = 1.4754 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9607 -E_coul = 27124.9309 E_long = -31735.1732 Press = -453.3267 -Volume = 10982.8301 -SHAKE stats (type/ave/delta) on step 1535000 - 2 0.957003 7.03012e-06 - 2 104.52 0.000579283 ----------------- Step 1535000 ----- CPU = 14638.5420 (sec) ---------------- -TotEng = -3370.9415 KinEng = 601.4332 Temp = 278.6856 -PotEng = -3972.3747 E_bond = 0.5022 E_angle = 5.1483 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.2954 -E_coul = 27009.8583 E_long = -31737.1788 Press = -69.0476 -Volume = 10845.9989 -SHAKE stats (type/ave/delta) on step 1540000 - 2 0.957006 1.28218e-05 - 2 104.52 0.000987519 ----------------- Step 1540000 ----- CPU = 14686.1589 (sec) ---------------- -TotEng = -3272.9019 KinEng = 664.6055 Temp = 307.9577 -PotEng = -3937.5074 E_bond = 2.8821 E_angle = 3.3268 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.4613 -E_coul = 27098.3655 E_long = -31735.5431 Press = -844.4310 -Volume = 11126.4584 -SHAKE stats (type/ave/delta) on step 1545000 - 2 0.957036 4.61444e-06 - 2 104.52 0.000365539 ----------------- Step 1545000 ----- CPU = 14733.6305 (sec) ---------------- -TotEng = -3210.0512 KinEng = 660.2462 Temp = 305.9377 -PotEng = -3870.2974 E_bond = 0.2511 E_angle = 3.2246 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.1569 -E_coul = 27185.0406 E_long = -31735.9707 Press = -794.2839 -Volume = 11129.4600 -SHAKE stats (type/ave/delta) on step 1550000 - 2 0.956987 5.44024e-06 - 2 104.52 0.000439955 ----------------- Step 1550000 ----- CPU = 14781.7982 (sec) ---------------- -TotEng = -3327.9315 KinEng = 648.3330 Temp = 300.4175 -PotEng = -3976.2645 E_bond = 0.6730 E_angle = 1.6676 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8314 -E_coul = 27005.3308 E_long = -31736.7674 Press = 245.9373 -Volume = 10789.6600 -SHAKE stats (type/ave/delta) on step 1555000 - 2 0.957016 7.15724e-06 - 2 104.52 0.000484941 ----------------- Step 1555000 ----- CPU = 14830.2988 (sec) ---------------- -TotEng = -3311.9871 KinEng = 660.5891 Temp = 306.0966 -PotEng = -3972.5761 E_bond = 0.7228 E_angle = 4.9183 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.2436 -E_coul = 27038.2337 E_long = -31736.6946 Press = -1029.4436 -Volume = 11092.7818 -SHAKE stats (type/ave/delta) on step 1560000 - 2 0.956903 9.43674e-06 - 2 104.52 0.00144853 ----------------- Step 1560000 ----- CPU = 14878.4546 (sec) ---------------- -TotEng = -3258.7214 KinEng = 630.1454 Temp = 291.9899 -PotEng = -3888.8668 E_bond = 1.7853 E_angle = 2.6046 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2706 -E_coul = 27101.2651 E_long = -31732.7924 Press = 615.4499 -Volume = 10871.3895 -SHAKE stats (type/ave/delta) on step 1565000 - 2 0.95697 6.23404e-06 - 2 104.52 0.00048253 ----------------- Step 1565000 ----- CPU = 14926.7674 (sec) ---------------- -TotEng = -3273.5599 KinEng = 644.8659 Temp = 298.8110 -PotEng = -3918.4257 E_bond = 1.7031 E_angle = 1.0506 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7764 -E_coul = 27100.3944 E_long = -31737.3502 Press = -7.2033 -Volume = 10910.3340 -SHAKE stats (type/ave/delta) on step 1570000 - 2 0.956976 9.47243e-06 - 2 104.52 0.000631488 ----------------- Step 1570000 ----- CPU = 14975.1664 (sec) ---------------- -TotEng = -3367.3257 KinEng = 608.9357 Temp = 282.1620 -PotEng = -3976.2614 E_bond = 1.6731 E_angle = 2.0397 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6627 -E_coul = 27001.0723 E_long = -31739.7093 Press = 441.3890 -Volume = 11038.8801 -SHAKE stats (type/ave/delta) on step 1575000 - 2 0.956997 6.90949e-06 - 2 104.52 0.000604998 ----------------- Step 1575000 ----- CPU = 15022.8031 (sec) ---------------- -TotEng = -3357.3085 KinEng = 625.0602 Temp = 289.6336 -PotEng = -3982.3687 E_bond = 0.9787 E_angle = 3.9286 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.9821 -E_coul = 26945.0418 E_long = -31737.2999 Press = 1530.5181 -Volume = 10634.0819 -SHAKE stats (type/ave/delta) on step 1580000 - 2 0.957025 5.63713e-06 - 2 104.52 0.000481769 ----------------- Step 1580000 ----- CPU = 15070.6221 (sec) ---------------- -TotEng = -3265.1869 KinEng = 652.5947 Temp = 302.3923 -PotEng = -3917.7816 E_bond = 0.5940 E_angle = 1.7917 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.0152 -E_coul = 27099.3484 E_long = -31735.5309 Press = -590.6812 -Volume = 11223.1426 -SHAKE stats (type/ave/delta) on step 1585000 - 2 0.956976 1.89102e-05 - 2 104.52 0.00258353 ----------------- Step 1585000 ----- CPU = 15118.6823 (sec) ---------------- -TotEng = -3329.6589 KinEng = 633.4112 Temp = 293.5032 -PotEng = -3963.0701 E_bond = 0.9646 E_angle = 0.8059 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5742 -E_coul = 26988.1044 E_long = -31732.5193 Press = 781.2038 -Volume = 10774.0860 -SHAKE stats (type/ave/delta) on step 1590000 - 2 0.956993 5.95557e-06 - 2 104.52 0.000589636 ----------------- Step 1590000 ----- CPU = 15166.7880 (sec) ---------------- -TotEng = -3276.9579 KinEng = 626.5242 Temp = 290.3120 -PotEng = -3903.4821 E_bond = 0.7490 E_angle = 1.6998 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9726 -E_coul = 27094.9215 E_long = -31736.8251 Press = -6.2058 -Volume = 10954.2033 -SHAKE stats (type/ave/delta) on step 1595000 - 2 0.956964 5.73787e-06 - 2 104.52 0.000523415 ----------------- Step 1595000 ----- CPU = 15214.8830 (sec) ---------------- -TotEng = -3316.5940 KinEng = 617.6906 Temp = 286.2188 -PotEng = -3934.2845 E_bond = 1.8206 E_angle = 2.2101 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1255 -E_coul = 27047.6460 E_long = -31735.0867 Press = -306.7136 -Volume = 11153.6541 -SHAKE stats (type/ave/delta) on step 1600000 - 2 0.956967 1.0783e-05 - 2 104.52 0.0011872 ----------------- Step 1600000 ----- CPU = 15264.1951 (sec) ---------------- -TotEng = -3321.8974 KinEng = 635.8317 Temp = 294.6248 -PotEng = -3957.7291 E_bond = 1.1984 E_angle = 1.5388 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7244 -E_coul = 27040.3585 E_long = -31737.5492 Press = -367.9571 -Volume = 11072.0449 -SHAKE stats (type/ave/delta) on step 1605000 - 2 0.957027 1.10982e-05 - 2 104.52 0.000635358 ----------------- Step 1605000 ----- CPU = 15312.3635 (sec) ---------------- -TotEng = -3289.2950 KinEng = 632.7880 Temp = 293.2145 -PotEng = -3922.0831 E_bond = 0.9189 E_angle = 3.1540 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.9247 -E_coul = 27099.8588 E_long = -31734.9394 Press = -499.4994 -Volume = 10974.1569 -SHAKE stats (type/ave/delta) on step 1610000 - 2 0.957002 1.35969e-05 - 2 104.52 0.000885895 ----------------- Step 1610000 ----- CPU = 15359.1775 (sec) ---------------- -TotEng = -3299.5506 KinEng = 645.4559 Temp = 299.0844 -PotEng = -3945.0065 E_bond = 0.1080 E_angle = 1.1688 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9613 -E_coul = 27045.4209 E_long = -31734.6655 Press = 109.2473 -Volume = 11062.0040 -SHAKE stats (type/ave/delta) on step 1615000 - 2 0.956964 4.7381e-06 - 2 104.52 0.000432508 ----------------- Step 1615000 ----- CPU = 15406.4774 (sec) ---------------- -TotEng = -3337.9463 KinEng = 648.5613 Temp = 300.5233 -PotEng = -3986.5075 E_bond = 2.7840 E_angle = 2.8494 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1166 -E_coul = 26984.1563 E_long = -31736.4139 Press = 127.3283 -Volume = 11008.8862 -SHAKE stats (type/ave/delta) on step 1620000 - 2 0.957013 6.79509e-06 - 2 104.52 0.000604846 ----------------- Step 1620000 ----- CPU = 15454.5380 (sec) ---------------- -TotEng = -3329.2974 KinEng = 631.0739 Temp = 292.4202 -PotEng = -3960.3712 E_bond = 0.7552 E_angle = 3.1276 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.1551 -E_coul = 26978.2596 E_long = -31737.6688 Press = 649.1432 -Volume = 11049.3855 -SHAKE stats (type/ave/delta) on step 1625000 - 2 0.957043 4.90652e-06 - 2 104.52 0.000406735 ----------------- Step 1625000 ----- CPU = 15502.1441 (sec) ---------------- -TotEng = -3281.3302 KinEng = 648.1112 Temp = 300.3148 -PotEng = -3929.4415 E_bond = 1.3094 E_angle = 1.1514 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4018 -E_coul = 27068.5422 E_long = -31738.8464 Press = 258.9615 -Volume = 10950.6677 -SHAKE stats (type/ave/delta) on step 1630000 - 2 0.956967 4.55965e-06 - 2 104.52 0.000419589 ----------------- Step 1630000 ----- CPU = 15548.2183 (sec) ---------------- -TotEng = -3304.0042 KinEng = 640.0843 Temp = 296.5953 -PotEng = -3944.0885 E_bond = 1.5850 E_angle = 0.5161 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7611 -E_coul = 27062.6683 E_long = -31736.6189 Press = 443.6710 -Volume = 10639.1043 -SHAKE stats (type/ave/delta) on step 1635000 - 2 0.956945 6.73778e-06 - 2 104.52 0.000429679 ----------------- Step 1635000 ----- CPU = 15594.7641 (sec) ---------------- -TotEng = -3316.9423 KinEng = 656.2882 Temp = 304.1037 -PotEng = -3973.2306 E_bond = 1.2560 E_angle = 0.6905 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.1395 -E_coul = 26967.2473 E_long = -31738.5639 Press = 1051.5869 -Volume = 10993.0348 -SHAKE stats (type/ave/delta) on step 1640000 - 2 0.957022 5.07272e-06 - 2 104.52 0.000418465 ----------------- Step 1640000 ----- CPU = 15640.7587 (sec) ---------------- -TotEng = -3292.6049 KinEng = 650.1881 Temp = 301.2771 -PotEng = -3942.7930 E_bond = 0.0565 E_angle = 1.0175 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.9880 -E_coul = 27023.6828 E_long = -31736.5378 Press = 600.9702 -Volume = 11003.1796 -SHAKE stats (type/ave/delta) on step 1645000 - 2 0.957015 6.27645e-06 - 2 104.52 0.000476858 ----------------- Step 1645000 ----- CPU = 15686.5813 (sec) ---------------- -TotEng = -3341.9343 KinEng = 612.1498 Temp = 283.6514 -PotEng = -3954.0842 E_bond = 1.8106 E_angle = 1.5146 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.3848 -E_coul = 27128.3112 E_long = -31738.1053 Press = -1984.8401 -Volume = 10956.8496 -SHAKE stats (type/ave/delta) on step 1650000 - 2 0.956937 7.33041e-06 - 2 104.52 0.000561999 ----------------- Step 1650000 ----- CPU = 15732.1530 (sec) ---------------- -TotEng = -3338.2772 KinEng = 614.9612 Temp = 284.9540 -PotEng = -3953.2383 E_bond = 2.8766 E_angle = 0.8925 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0554 -E_coul = 27044.2653 E_long = -31737.3281 Press = -234.7392 -Volume = 11132.1294 -SHAKE stats (type/ave/delta) on step 1655000 - 2 0.956972 9.07529e-06 - 2 104.52 0.000901936 ----------------- Step 1655000 ----- CPU = 15780.6407 (sec) ---------------- -TotEng = -3336.2215 KinEng = 653.4044 Temp = 302.7675 -PotEng = -3989.6259 E_bond = 1.8312 E_angle = 1.4055 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.0759 -E_coul = 26957.0307 E_long = -31739.9691 Press = 687.7061 -Volume = 10927.7295 -SHAKE stats (type/ave/delta) on step 1660000 - 2 0.956997 5.61722e-06 - 2 104.52 0.000781822 ----------------- Step 1660000 ----- CPU = 15828.8002 (sec) ---------------- -TotEng = -3251.9392 KinEng = 680.7976 Temp = 315.4606 -PotEng = -3932.7368 E_bond = 0.9250 E_angle = 1.9368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4234 -E_coul = 27099.7427 E_long = -31738.7647 Press = -810.8406 -Volume = 11132.3104 -SHAKE stats (type/ave/delta) on step 1665000 - 2 0.956928 5.08238e-06 - 2 104.52 0.000447197 ----------------- Step 1665000 ----- CPU = 15877.2346 (sec) ---------------- -TotEng = -3385.8965 KinEng = 635.5609 Temp = 294.4993 -PotEng = -4021.4574 E_bond = 0.5458 E_angle = 0.8047 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.6214 -E_coul = 26910.5339 E_long = -31737.9633 Press = 602.9725 -Volume = 10912.2110 -SHAKE stats (type/ave/delta) on step 1670000 - 2 0.956984 7.01846e-06 - 2 104.52 0.000556973 ----------------- Step 1670000 ----- CPU = 15924.7470 (sec) ---------------- -TotEng = -3249.6990 KinEng = 682.3737 Temp = 316.1909 -PotEng = -3932.0727 E_bond = 2.7122 E_angle = 1.5444 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1459 -E_coul = 27037.4277 E_long = -31737.9030 Press = 559.9555 -Volume = 10998.7222 -SHAKE stats (type/ave/delta) on step 1675000 - 2 0.957006 7.97234e-06 - 2 104.52 0.000474158 ----------------- Step 1675000 ----- CPU = 15972.8029 (sec) ---------------- -TotEng = -3228.8709 KinEng = 684.3227 Temp = 317.0940 -PotEng = -3913.1935 E_bond = 1.7010 E_angle = 0.6562 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.0991 -E_coul = 27109.6415 E_long = -31739.2912 Press = 215.3868 -Volume = 10784.1166 -SHAKE stats (type/ave/delta) on step 1680000 - 2 0.956938 4.75917e-06 - 2 104.52 0.000380895 ----------------- Step 1680000 ----- CPU = 16020.8170 (sec) ---------------- -TotEng = -3348.5725 KinEng = 667.0860 Temp = 309.1071 -PotEng = -4015.6585 E_bond = 2.0552 E_angle = 0.7593 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2126 -E_coul = 27009.7874 E_long = -31737.4731 Press = -1509.6655 -Volume = 11197.9938 -SHAKE stats (type/ave/delta) on step 1685000 - 2 0.957032 5.25333e-06 - 2 104.52 0.000558172 ----------------- Step 1685000 ----- CPU = 16069.4799 (sec) ---------------- -TotEng = -3293.0291 KinEng = 642.0060 Temp = 297.4858 -PotEng = -3935.0350 E_bond = 2.2406 E_angle = 1.1382 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6864 -E_coul = 27068.3073 E_long = -31736.4075 Press = -264.2205 -Volume = 11013.0715 -SHAKE stats (type/ave/delta) on step 1690000 - 2 0.956973 1.38786e-05 - 2 104.52 0.00154613 ----------------- Step 1690000 ----- CPU = 16116.5849 (sec) ---------------- -TotEng = -3316.6187 KinEng = 657.0205 Temp = 304.4430 -PotEng = -3973.6392 E_bond = 1.2391 E_angle = 1.9291 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5764 -E_coul = 27019.7104 E_long = -31737.0942 Press = -442.5312 -Volume = 11048.6834 -SHAKE stats (type/ave/delta) on step 1695000 - 2 0.956977 4.75239e-06 - 2 104.52 0.000364964 ----------------- Step 1695000 ----- CPU = 16163.3297 (sec) ---------------- -TotEng = -3282.6196 KinEng = 647.3000 Temp = 299.9389 -PotEng = -3929.9195 E_bond = 2.9260 E_angle = 3.6763 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2422 -E_coul = 27035.5967 E_long = -31735.3607 Press = 641.5610 -Volume = 11004.9708 -SHAKE stats (type/ave/delta) on step 1700000 - 2 0.95703 8.29275e-06 - 2 104.52 0.000736529 ----------------- Step 1700000 ----- CPU = 16210.9108 (sec) ---------------- -TotEng = -3315.3869 KinEng = 621.7152 Temp = 288.0836 -PotEng = -3937.1021 E_bond = 3.8213 E_angle = 0.4495 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1035 -E_coul = 27036.0348 E_long = -31736.5112 Press = -32.8495 -Volume = 11140.9287 -SHAKE stats (type/ave/delta) on step 1705000 - 2 0.957023 1.03742e-05 - 2 104.52 0.000485554 ----------------- Step 1705000 ----- CPU = 16258.5615 (sec) ---------------- -TotEng = -3303.7282 KinEng = 630.9309 Temp = 292.3539 -PotEng = -3934.6592 E_bond = 3.4588 E_angle = 1.3098 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.3277 -E_coul = 27099.8165 E_long = -31737.5720 Press = -576.4473 -Volume = 11065.5577 -SHAKE stats (type/ave/delta) on step 1710000 - 2 0.956984 5.32703e-06 - 2 104.52 0.000412609 ----------------- Step 1710000 ----- CPU = 16307.0707 (sec) ---------------- -TotEng = -3294.8852 KinEng = 637.0964 Temp = 295.2108 -PotEng = -3931.9816 E_bond = 2.0283 E_angle = 1.3787 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.1215 -E_coul = 27086.4407 E_long = -31735.9508 Press = -231.6832 -Volume = 10866.9458 -SHAKE stats (type/ave/delta) on step 1715000 - 2 0.956937 4.87183e-06 - 2 104.52 0.000428602 ----------------- Step 1715000 ----- CPU = 16354.0041 (sec) ---------------- -TotEng = -3251.0116 KinEng = 665.9908 Temp = 308.5996 -PotEng = -3917.0023 E_bond = 0.4554 E_angle = 1.4649 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0604 -E_coul = 27096.4490 E_long = -31737.4320 Press = -39.0768 -Volume = 10984.6306 -SHAKE stats (type/ave/delta) on step 1720000 - 2 0.957007 5.33972e-06 - 2 104.52 0.00047366 ----------------- Step 1720000 ----- CPU = 16400.3601 (sec) ---------------- -TotEng = -3328.9486 KinEng = 655.4154 Temp = 303.6993 -PotEng = -3984.3640 E_bond = 0.4776 E_angle = 0.2960 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6093 -E_coul = 27032.0240 E_long = -31739.7710 Press = -562.8203 -Volume = 10896.1122 -SHAKE stats (type/ave/delta) on step 1725000 - 2 0.957016 8.51658e-06 - 2 104.52 0.000542227 ----------------- Step 1725000 ----- CPU = 16447.4996 (sec) ---------------- -TotEng = -3249.0950 KinEng = 647.1339 Temp = 299.8619 -PotEng = -3896.2289 E_bond = 1.1878 E_angle = 0.4523 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3706 -E_coul = 27125.9050 E_long = -31739.1446 Press = -175.0795 -Volume = 10980.7116 -SHAKE stats (type/ave/delta) on step 1730000 - 2 0.956961 9.1399e-06 - 2 104.52 0.000670912 ----------------- Step 1730000 ----- CPU = 16495.4387 (sec) ---------------- -TotEng = -3333.1816 KinEng = 637.4127 Temp = 295.3574 -PotEng = -3970.5943 E_bond = 0.7201 E_angle = 0.8543 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6603 -E_coul = 27006.9373 E_long = -31736.7662 Press = 53.2362 -Volume = 10966.1398 -SHAKE stats (type/ave/delta) on step 1735000 - 2 0.956999 5.62492e-06 - 2 104.52 0.000444988 ----------------- Step 1735000 ----- CPU = 16545.2442 (sec) ---------------- -TotEng = -3248.0887 KinEng = 657.8599 Temp = 304.8320 -PotEng = -3905.9486 E_bond = 0.5788 E_angle = 0.5189 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.1426 -E_coul = 27152.1055 E_long = -31737.2943 Press = -861.7507 -Volume = 10932.0429 -SHAKE stats (type/ave/delta) on step 1740000 - 2 0.957037 4.84127e-06 - 2 104.52 0.000442592 ----------------- Step 1740000 ----- CPU = 16594.7671 (sec) ---------------- -TotEng = -3253.3672 KinEng = 641.5434 Temp = 297.2715 -PotEng = -3894.9106 E_bond = 1.0345 E_angle = 1.7651 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9616 -E_coul = 27150.1108 E_long = -31738.7826 Press = -393.8146 -Volume = 10862.4407 -SHAKE stats (type/ave/delta) on step 1745000 - 2 0.957005 8.92616e-06 - 2 104.52 0.000900265 ----------------- Step 1745000 ----- CPU = 16642.5667 (sec) ---------------- -TotEng = -3324.9191 KinEng = 614.7187 Temp = 284.8417 -PotEng = -3939.6378 E_bond = 1.1104 E_angle = 2.3925 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2753 -E_coul = 27035.6964 E_long = -31738.1124 Press = 580.1652 -Volume = 10782.4719 -SHAKE stats (type/ave/delta) on step 1750000 - 2 0.957009 4.48207e-06 - 2 104.52 0.0004101 ----------------- Step 1750000 ----- CPU = 16690.0307 (sec) ---------------- -TotEng = -3294.3613 KinEng = 638.4990 Temp = 295.8608 -PotEng = -3932.8603 E_bond = 1.1601 E_angle = 4.2040 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9824 -E_coul = 27067.3863 E_long = -31734.5931 Press = -258.8826 -Volume = 11101.7524 -SHAKE stats (type/ave/delta) on step 1755000 - 2 0.957061 8.15186e-06 - 2 104.52 0.000655715 ----------------- Step 1755000 ----- CPU = 16735.4380 (sec) ---------------- -TotEng = -3208.6172 KinEng = 652.1765 Temp = 302.1985 -PotEng = -3860.7937 E_bond = 0.9047 E_angle = 2.0702 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.7521 -E_coul = 27182.9687 E_long = -31735.4894 Press = -603.7459 -Volume = 11131.7482 -SHAKE stats (type/ave/delta) on step 1760000 - 2 0.957042 5.52322e-06 - 2 104.52 0.000393878 ----------------- Step 1760000 ----- CPU = 16781.0810 (sec) ---------------- -TotEng = -3330.8147 KinEng = 623.4775 Temp = 288.9003 -PotEng = -3954.2922 E_bond = 0.6344 E_angle = 2.2195 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7195 -E_coul = 27020.4823 E_long = -31735.3478 Press = 858.5604 -Volume = 10648.2618 -SHAKE stats (type/ave/delta) on step 1765000 - 2 0.957008 5.88549e-06 - 2 104.52 0.000577457 ----------------- Step 1765000 ----- CPU = 16826.4260 (sec) ---------------- -TotEng = -3297.7730 KinEng = 641.7639 Temp = 297.3736 -PotEng = -3939.5369 E_bond = 1.3918 E_angle = 2.3098 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.0247 -E_coul = 26969.8353 E_long = -31734.0985 Press = 1300.5244 -Volume = 11139.9642 -SHAKE stats (type/ave/delta) on step 1770000 - 2 0.956997 5.63067e-06 - 2 104.52 0.000516422 ----------------- Step 1770000 ----- CPU = 16872.5610 (sec) ---------------- -TotEng = -3306.2721 KinEng = 632.7746 Temp = 293.2082 -PotEng = -3939.0466 E_bond = 0.7999 E_angle = 0.4666 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.9591 -E_coul = 27103.5901 E_long = -31737.8624 Press = -934.4849 -Volume = 11229.0782 -SHAKE stats (type/ave/delta) on step 1775000 - 2 0.957008 1.30721e-05 - 2 104.52 0.000728545 ----------------- Step 1775000 ----- CPU = 16916.7880 (sec) ---------------- -TotEng = -3299.7738 KinEng = 652.9927 Temp = 302.5767 -PotEng = -3952.7665 E_bond = 1.1442 E_angle = 1.0585 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5996 -E_coul = 27034.2469 E_long = -31737.8157 Press = 155.4287 -Volume = 10940.9096 -SHAKE stats (type/ave/delta) on step 1780000 - 2 0.957052 5.12079e-06 - 2 104.52 0.000489961 ----------------- Step 1780000 ----- CPU = 16964.4830 (sec) ---------------- -TotEng = -3334.0401 KinEng = 629.0783 Temp = 291.4955 -PotEng = -3963.1184 E_bond = 1.0971 E_angle = 0.7422 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8777 -E_coul = 26993.9302 E_long = -31739.7657 Press = 627.0998 -Volume = 11065.5922 -SHAKE stats (type/ave/delta) on step 1785000 - 2 0.95703 1.01247e-05 - 2 104.52 0.00110197 ----------------- Step 1785000 ----- CPU = 17012.7254 (sec) ---------------- -TotEng = -3268.2687 KinEng = 648.4335 Temp = 300.4641 -PotEng = -3916.7023 E_bond = 0.8788 E_angle = 0.4020 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.1145 -E_coul = 27128.3985 E_long = -31736.4961 Press = -602.2326 -Volume = 11026.5487 -SHAKE stats (type/ave/delta) on step 1790000 - 2 0.956999 1.71471e-05 - 2 104.52 0.00134014 ----------------- Step 1790000 ----- CPU = 17060.8557 (sec) ---------------- -TotEng = -3271.9441 KinEng = 649.4105 Temp = 300.9168 -PotEng = -3921.3546 E_bond = 0.6489 E_angle = 0.6422 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5250 -E_coul = 27066.0299 E_long = -31736.2006 Press = 195.8166 -Volume = 11015.5383 -SHAKE stats (type/ave/delta) on step 1795000 - 2 0.956991 7.36077e-06 - 2 104.52 0.000858324 ----------------- Step 1795000 ----- CPU = 17109.7396 (sec) ---------------- -TotEng = -3276.5782 KinEng = 642.8745 Temp = 297.8882 -PotEng = -3919.4527 E_bond = 0.7846 E_angle = 1.2278 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.0250 -E_coul = 27126.7365 E_long = -31736.2267 Press = -419.9070 -Volume = 10814.9297 -SHAKE stats (type/ave/delta) on step 1800000 - 2 0.957013 7.83633e-06 - 2 104.52 0.000615347 ----------------- Step 1800000 ----- CPU = 17157.0270 (sec) ---------------- -TotEng = -3294.1251 KinEng = 641.5546 Temp = 297.2766 -PotEng = -3935.6797 E_bond = 1.2994 E_angle = 0.9763 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8829 -E_coul = 27056.5657 E_long = -31736.4040 Press = 273.2838 -Volume = 10915.7875 -SHAKE stats (type/ave/delta) on step 1805000 - 2 0.957078 1.73766e-05 - 2 104.52 0.00142302 ----------------- Step 1805000 ----- CPU = 17205.7916 (sec) ---------------- -TotEng = -3245.4740 KinEng = 672.8447 Temp = 311.7755 -PotEng = -3918.3187 E_bond = 1.1446 E_angle = 1.2507 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0414 -E_coul = 27084.5350 E_long = -31736.2904 Press = -0.5234 -Volume = 11053.9931 -SHAKE stats (type/ave/delta) on step 1810000 - 2 0.957023 4.81195e-06 - 2 104.52 0.000448163 ----------------- Step 1810000 ----- CPU = 17253.7129 (sec) ---------------- -TotEng = -3293.3350 KinEng = 675.9787 Temp = 313.2277 -PotEng = -3969.3137 E_bond = 1.6329 E_angle = 1.8763 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2795 -E_coul = 27046.7499 E_long = -31736.8523 Press = -141.9181 -Volume = 10760.1549 -SHAKE stats (type/ave/delta) on step 1815000 - 2 0.956948 9.02247e-06 - 2 104.52 0.000863961 ----------------- Step 1815000 ----- CPU = 17302.1050 (sec) ---------------- -TotEng = -3333.7414 KinEng = 637.1420 Temp = 295.2319 -PotEng = -3970.8834 E_bond = 0.3092 E_angle = 4.6374 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7623 -E_coul = 27075.2320 E_long = -31736.8242 Press = -1317.7367 -Volume = 10840.0922 -SHAKE stats (type/ave/delta) on step 1820000 - 2 0.95696 7.16269e-06 - 2 104.52 0.000788439 ----------------- Step 1820000 ----- CPU = 17350.2289 (sec) ---------------- -TotEng = -3336.9215 KinEng = 644.9584 Temp = 298.8538 -PotEng = -3981.8799 E_bond = 2.6366 E_angle = 1.1463 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5328 -E_coul = 27004.2849 E_long = -31738.4805 Press = 308.2947 -Volume = 10815.3377 -SHAKE stats (type/ave/delta) on step 1825000 - 2 0.957 5.48962e-06 - 2 104.52 0.000404879 ----------------- Step 1825000 ----- CPU = 17398.0912 (sec) ---------------- -TotEng = -3303.5278 KinEng = 628.0178 Temp = 291.0041 -PotEng = -3931.5456 E_bond = 0.9585 E_angle = 4.0375 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3253 -E_coul = 27083.1149 E_long = -31738.9818 Press = -428.7272 -Volume = 10895.7381 -SHAKE stats (type/ave/delta) on step 1830000 - 2 0.957009 7.99228e-06 - 2 104.52 0.000503309 ----------------- Step 1830000 ----- CPU = 17446.2117 (sec) ---------------- -TotEng = -3287.1961 KinEng = 633.5809 Temp = 293.5818 -PotEng = -3920.7770 E_bond = 1.5339 E_angle = 3.4434 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.2019 -E_coul = 27156.7959 E_long = -31734.7521 Press = -1475.7429 -Volume = 10849.9248 -SHAKE stats (type/ave/delta) on step 1835000 - 2 0.957042 5.88317e-06 - 2 104.52 0.000508966 ----------------- Step 1835000 ----- CPU = 17494.2928 (sec) ---------------- -TotEng = -3274.4192 KinEng = 691.1193 Temp = 320.2434 -PotEng = -3965.5385 E_bond = 0.9019 E_angle = 1.6179 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0811 -E_coul = 26999.7360 E_long = -31737.8753 Press = 438.2655 -Volume = 11020.3809 -SHAKE stats (type/ave/delta) on step 1840000 - 2 0.956974 8.643e-06 - 2 104.52 0.000531554 ----------------- Step 1840000 ----- CPU = 17542.1395 (sec) ---------------- -TotEng = -3307.5453 KinEng = 635.9209 Temp = 294.6661 -PotEng = -3943.4662 E_bond = 2.4841 E_angle = 2.2271 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6697 -E_coul = 27030.2576 E_long = -31737.1047 Press = 612.1552 -Volume = 10833.4780 -SHAKE stats (type/ave/delta) on step 1845000 - 2 0.956948 5.17103e-06 - 2 104.52 0.000408615 ----------------- Step 1845000 ----- CPU = 17590.0240 (sec) ---------------- -TotEng = -3246.3617 KinEng = 653.7057 Temp = 302.9071 -PotEng = -3900.0675 E_bond = 1.4313 E_angle = 4.5167 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 656.7115 -E_coul = 27175.9251 E_long = -31738.6520 Press = -1427.1110 -Volume = 11135.8353 -SHAKE stats (type/ave/delta) on step 1850000 - 2 0.956963 1.0239e-05 - 2 104.52 0.000685449 ----------------- Step 1850000 ----- CPU = 17638.0873 (sec) ---------------- -TotEng = -3329.8404 KinEng = 655.6435 Temp = 303.8050 -PotEng = -3985.4839 E_bond = 1.8494 E_angle = 1.3418 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.5444 -E_coul = 26967.7191 E_long = -31737.9386 Press = 417.1159 -Volume = 11085.6671 -SHAKE stats (type/ave/delta) on step 1855000 - 2 0.956979 1.42221e-05 - 2 104.52 0.000948358 ----------------- Step 1855000 ----- CPU = 17685.4968 (sec) ---------------- -TotEng = -3323.2342 KinEng = 650.9825 Temp = 301.6452 -PotEng = -3974.2167 E_bond = 3.3286 E_angle = 0.6137 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.1923 -E_coul = 26994.2040 E_long = -31734.5553 Press = -257.3238 -Volume = 11211.6839 -SHAKE stats (type/ave/delta) on step 1860000 - 2 0.957029 6.68623e-06 - 2 104.52 0.000456937 ----------------- Step 1860000 ----- CPU = 17733.1978 (sec) ---------------- -TotEng = -3303.9390 KinEng = 664.4305 Temp = 307.8766 -PotEng = -3968.3695 E_bond = 0.7278 E_angle = 0.8487 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6166 -E_coul = 26988.0245 E_long = -31735.5870 Press = 499.6088 -Volume = 11056.7880 -SHAKE stats (type/ave/delta) on step 1865000 - 2 0.95699 5.25444e-06 - 2 104.52 0.000516341 ----------------- Step 1865000 ----- CPU = 17780.2949 (sec) ---------------- -TotEng = -3257.5787 KinEng = 660.1926 Temp = 305.9129 -PotEng = -3917.7713 E_bond = 1.5893 E_angle = 0.3071 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1260 -E_coul = 27080.4087 E_long = -31735.2024 Press = 205.0816 -Volume = 11068.0230 -SHAKE stats (type/ave/delta) on step 1870000 - 2 0.956993 4.42897e-06 - 2 104.52 0.000432226 ----------------- Step 1870000 ----- CPU = 17827.8956 (sec) ---------------- -TotEng = -3316.5068 KinEng = 653.2475 Temp = 302.6947 -PotEng = -3969.7543 E_bond = 1.7120 E_angle = 2.6960 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8528 -E_coul = 27012.0650 E_long = -31737.0800 Press = 219.9920 -Volume = 10874.1728 -SHAKE stats (type/ave/delta) on step 1875000 - 2 0.957034 7.57984e-06 - 2 104.52 0.000579246 ----------------- Step 1875000 ----- CPU = 17875.4200 (sec) ---------------- -TotEng = -3300.7782 KinEng = 641.9893 Temp = 297.4780 -PotEng = -3942.7674 E_bond = 1.0898 E_angle = 1.1916 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4294 -E_coul = 27040.2929 E_long = -31736.7712 Press = -13.7910 -Volume = 11058.9377 -SHAKE stats (type/ave/delta) on step 1880000 - 2 0.956947 8.79465e-06 - 2 104.52 0.000800969 ----------------- Step 1880000 ----- CPU = 17919.8924 (sec) ---------------- -TotEng = -3327.7515 KinEng = 649.2890 Temp = 300.8605 -PotEng = -3977.0405 E_bond = 1.1565 E_angle = 2.2769 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.8438 -E_coul = 26956.7691 E_long = -31739.0868 Press = 1282.5198 -Volume = 10784.6532 -SHAKE stats (type/ave/delta) on step 1885000 - 2 0.957029 5.58641e-06 - 2 104.52 0.000488078 ----------------- Step 1885000 ----- CPU = 17965.1972 (sec) ---------------- -TotEng = -3350.8283 KinEng = 603.3595 Temp = 279.5782 -PotEng = -3954.1878 E_bond = 1.9558 E_angle = 2.2053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.3332 -E_coul = 27032.1533 E_long = -31737.8354 Press = 38.9917 -Volume = 10809.1722 -SHAKE stats (type/ave/delta) on step 1890000 - 2 0.95698 5.78715e-06 - 2 104.52 0.000497769 ----------------- Step 1890000 ----- CPU = 18010.5518 (sec) ---------------- -TotEng = -3295.4616 KinEng = 666.9202 Temp = 309.0303 -PotEng = -3962.3819 E_bond = 1.9518 E_angle = 1.5052 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.7196 -E_coul = 26968.5778 E_long = -31737.1363 Press = 1234.1435 -Volume = 10908.3814 -SHAKE stats (type/ave/delta) on step 1895000 - 2 0.956997 1.08629e-05 - 2 104.52 0.000810739 ----------------- Step 1895000 ----- CPU = 18055.4803 (sec) ---------------- -TotEng = -3330.7965 KinEng = 612.1902 Temp = 283.6700 -PotEng = -3942.9867 E_bond = 0.8763 E_angle = 1.4053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6997 -E_coul = 27086.5161 E_long = -31737.4842 Press = -298.1072 -Volume = 10783.9115 -SHAKE stats (type/ave/delta) on step 1900000 - 2 0.956963 4.97044e-06 - 2 104.52 0.000485627 ----------------- Step 1900000 ----- CPU = 18100.7662 (sec) ---------------- -TotEng = -3307.9336 KinEng = 651.4661 Temp = 301.8693 -PotEng = -3959.3996 E_bond = 0.5939 E_angle = 0.5695 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8999 -E_coul = 27013.6812 E_long = -31740.1443 Press = 676.9874 -Volume = 10889.1152 -SHAKE stats (type/ave/delta) on step 1905000 - 2 0.957027 1.29693e-05 - 2 104.52 0.00113969 ----------------- Step 1905000 ----- CPU = 18148.5665 (sec) ---------------- -TotEng = -3311.4547 KinEng = 620.7947 Temp = 287.6571 -PotEng = -3932.2494 E_bond = 0.2361 E_angle = 1.6242 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.8819 -E_coul = 27104.2986 E_long = -31736.2902 Press = -391.0350 -Volume = 10739.4901 -SHAKE stats (type/ave/delta) on step 1910000 - 2 0.95706 8.61314e-06 - 2 104.52 0.000527818 ----------------- Step 1910000 ----- CPU = 18196.8505 (sec) ---------------- -TotEng = -3347.6901 KinEng = 612.9644 Temp = 284.0288 -PotEng = -3960.6545 E_bond = 2.6058 E_angle = 0.9025 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.8038 -E_coul = 27104.2252 E_long = -31736.1918 Press = -1642.2574 -Volume = 10947.7446 -SHAKE stats (type/ave/delta) on step 1915000 - 2 0.957011 5.38254e-06 - 2 104.52 0.000493962 ----------------- Step 1915000 ----- CPU = 18245.0595 (sec) ---------------- -TotEng = -3339.9438 KinEng = 635.4252 Temp = 294.4365 -PotEng = -3975.3691 E_bond = 2.8409 E_angle = 2.4007 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.3271 -E_coul = 26951.5830 E_long = -31737.5208 Press = 546.7694 -Volume = 11046.2342 -SHAKE stats (type/ave/delta) on step 1920000 - 2 0.957003 6.73837e-06 - 2 104.52 0.000487341 ----------------- Step 1920000 ----- CPU = 18293.2547 (sec) ---------------- -TotEng = -3269.4937 KinEng = 658.2411 Temp = 305.0086 -PotEng = -3927.7347 E_bond = 1.9845 E_angle = 2.4380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.2565 -E_coul = 27055.0969 E_long = -31735.5106 Press = 728.5068 -Volume = 10832.7312 -SHAKE stats (type/ave/delta) on step 1925000 - 2 0.956978 6.68442e-06 - 2 104.52 0.000657959 ----------------- Step 1925000 ----- CPU = 18340.9450 (sec) ---------------- -TotEng = -3329.8488 KinEng = 621.4757 Temp = 287.9727 -PotEng = -3951.3245 E_bond = 0.5595 E_angle = 1.6438 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6665 -E_coul = 27058.9863 E_long = -31737.1805 Press = -530.2923 -Volume = 11063.1986 -SHAKE stats (type/ave/delta) on step 1930000 - 2 0.957011 4.84113e-06 - 2 104.52 0.000477614 ----------------- Step 1930000 ----- CPU = 18388.5946 (sec) ---------------- -TotEng = -3371.5053 KinEng = 650.9721 Temp = 301.6404 -PotEng = -4022.4774 E_bond = 0.6302 E_angle = 2.2228 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0510 -E_coul = 26930.3554 E_long = -31735.7369 Press = -17.6381 -Volume = 11040.9196 -SHAKE stats (type/ave/delta) on step 1935000 - 2 0.95703 7.28535e-06 - 2 104.52 0.000573541 ----------------- Step 1935000 ----- CPU = 18437.3731 (sec) ---------------- -TotEng = -3241.2551 KinEng = 666.0673 Temp = 308.6350 -PotEng = -3907.3224 E_bond = 2.7455 E_angle = 2.2689 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 656.8306 -E_coul = 27168.4006 E_long = -31737.5681 Press = -1188.2598 -Volume = 11030.5777 -SHAKE stats (type/ave/delta) on step 1940000 - 2 0.957051 7.82625e-06 - 2 104.52 0.000507891 ----------------- Step 1940000 ----- CPU = 18484.7941 (sec) ---------------- -TotEng = -3325.7232 KinEng = 623.0256 Temp = 288.6908 -PotEng = -3948.7488 E_bond = 0.6834 E_angle = 1.2674 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6518 -E_coul = 27069.1768 E_long = -31738.5282 Press = -530.7905 -Volume = 11051.2344 -SHAKE stats (type/ave/delta) on step 1945000 - 2 0.957041 7.47425e-06 - 2 104.52 0.000414658 ----------------- Step 1945000 ----- CPU = 18532.4577 (sec) ---------------- -TotEng = -3327.9664 KinEng = 616.9613 Temp = 285.8808 -PotEng = -3944.9277 E_bond = 0.9088 E_angle = 0.5895 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.0182 -E_coul = 27055.8648 E_long = -31736.3090 Press = 604.8628 -Volume = 10616.5594 -SHAKE stats (type/ave/delta) on step 1950000 - 2 0.956999 7.69569e-06 - 2 104.52 0.000579507 ----------------- Step 1950000 ----- CPU = 18580.2339 (sec) ---------------- -TotEng = -3320.3166 KinEng = 657.1211 Temp = 304.4897 -PotEng = -3977.4377 E_bond = 0.2219 E_angle = 2.9230 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5904 -E_coul = 26997.4777 E_long = -31737.6507 Press = -54.7152 -Volume = 11049.6384 -SHAKE stats (type/ave/delta) on step 1955000 - 2 0.956976 1.216e-05 - 2 104.52 0.00153349 ----------------- Step 1955000 ----- CPU = 18627.8147 (sec) ---------------- -TotEng = -3264.6311 KinEng = 675.7439 Temp = 313.1189 -PotEng = -3940.3751 E_bond = 2.0334 E_angle = 3.0291 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.2091 -E_coul = 27031.6567 E_long = -31734.3033 Press = 764.6312 -Volume = 10851.9400 -SHAKE stats (type/ave/delta) on step 1960000 - 2 0.95699 8.48691e-06 - 2 104.52 0.00061512 ----------------- Step 1960000 ----- CPU = 18676.5493 (sec) ---------------- -TotEng = -3308.5195 KinEng = 631.8878 Temp = 292.7973 -PotEng = -3940.4073 E_bond = 3.5486 E_angle = 1.6922 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3123 -E_coul = 27055.0216 E_long = -31735.9821 Press = -283.2373 -Volume = 10947.6073 -SHAKE stats (type/ave/delta) on step 1965000 - 2 0.956978 6.27681e-06 - 2 104.52 0.000480132 ----------------- Step 1965000 ----- CPU = 18723.0000 (sec) ---------------- -TotEng = -3268.1285 KinEng = 663.9854 Temp = 307.6704 -PotEng = -3932.1140 E_bond = 1.6907 E_angle = 1.1645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.1699 -E_coul = 27022.3486 E_long = -31738.4876 Press = 1009.0134 -Volume = 11057.8622 -SHAKE stats (type/ave/delta) on step 1970000 - 2 0.956956 5.40465e-06 - 2 104.52 0.000462651 ----------------- Step 1970000 ----- CPU = 18769.8043 (sec) ---------------- -TotEng = -3338.3301 KinEng = 634.6335 Temp = 294.0696 -PotEng = -3972.9636 E_bond = 0.4771 E_angle = 1.9628 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7876 -E_coul = 26979.6877 E_long = -31736.8788 Press = 485.1180 -Volume = 11037.6740 -SHAKE stats (type/ave/delta) on step 1975000 - 2 0.956982 7.50841e-06 - 2 104.52 0.000512176 ----------------- Step 1975000 ----- CPU = 18816.8856 (sec) ---------------- -TotEng = -3341.9239 KinEng = 633.8873 Temp = 293.7238 -PotEng = -3975.8111 E_bond = 1.3391 E_angle = 1.6183 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0370 -E_coul = 27015.0547 E_long = -31736.8602 Press = -513.8174 -Volume = 11185.9876 -SHAKE stats (type/ave/delta) on step 1980000 - 2 0.956966 5.44033e-06 - 2 104.52 0.000572872 ----------------- Step 1980000 ----- CPU = 18864.8934 (sec) ---------------- -TotEng = -3237.5420 KinEng = 671.5949 Temp = 311.1964 -PotEng = -3909.1369 E_bond = 0.6658 E_angle = 1.8762 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3851 -E_coul = 27104.5916 E_long = -31735.6555 Press = -332.6153 -Volume = 10948.0469 -SHAKE stats (type/ave/delta) on step 1985000 - 2 0.957027 6.15912e-06 - 2 104.52 0.000853542 ----------------- Step 1985000 ----- CPU = 18913.1831 (sec) ---------------- -TotEng = -3286.1743 KinEng = 641.4920 Temp = 297.2476 -PotEng = -3927.6663 E_bond = 0.4656 E_angle = 3.8239 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7371 -E_coul = 27066.3519 E_long = -31734.0448 Press = -140.7352 -Volume = 11078.3293 -SHAKE stats (type/ave/delta) on step 1990000 - 2 0.957034 6.57687e-06 - 2 104.52 0.000489643 ----------------- Step 1990000 ----- CPU = 18961.4078 (sec) ---------------- -TotEng = -3317.0576 KinEng = 657.8739 Temp = 304.8385 -PotEng = -3974.9316 E_bond = 1.1331 E_angle = 1.3301 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9295 -E_coul = 27001.5772 E_long = -31737.9014 Press = 91.4296 -Volume = 11088.3398 -SHAKE stats (type/ave/delta) on step 1995000 - 2 0.95701 4.7425e-06 - 2 104.52 0.000433122 ----------------- Step 1995000 ----- CPU = 19009.9402 (sec) ---------------- -TotEng = -3309.0458 KinEng = 648.9564 Temp = 300.7064 -PotEng = -3958.0022 E_bond = 0.7988 E_angle = 1.5072 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4452 -E_coul = 26985.5850 E_long = -31738.3385 Press = 992.1787 -Volume = 11022.3168 -SHAKE stats (type/ave/delta) on step 2000000 - 2 0.957033 1.14314e-05 - 2 104.52 0.00119721 ----------------- Step 2000000 ----- CPU = 19058.3472 (sec) ---------------- -TotEng = -3338.8039 KinEng = 651.6728 Temp = 301.9651 -PotEng = -3990.4767 E_bond = 0.1786 E_angle = 2.6130 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5196 -E_coul = 27031.4670 E_long = -31738.2549 Press = -826.9246 -Volume = 10865.5761 -SHAKE stats (type/ave/delta) on step 2005000 - 2 0.956986 9.92551e-06 - 2 104.52 0.000898676 ----------------- Step 2005000 ----- CPU = 19103.6213 (sec) ---------------- -TotEng = -3276.5089 KinEng = 663.3352 Temp = 307.3691 -PotEng = -3939.8441 E_bond = 0.6140 E_angle = 1.5074 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.1739 -E_coul = 26992.3377 E_long = -31738.4772 Press = 1236.5333 -Volume = 11126.2839 -SHAKE stats (type/ave/delta) on step 2010000 - 2 0.956981 5.60134e-06 - 2 104.52 0.000505603 ----------------- Step 2010000 ----- CPU = 19148.9602 (sec) ---------------- -TotEng = -3275.8646 KinEng = 649.1820 Temp = 300.8109 -PotEng = -3925.0466 E_bond = 0.5735 E_angle = 1.5014 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.1899 -E_coul = 27042.9860 E_long = -31739.2974 Press = 948.7912 -Volume = 10880.4769 -SHAKE stats (type/ave/delta) on step 2015000 - 2 0.956975 8.4519e-06 - 2 104.52 0.000597865 ----------------- Step 2015000 ----- CPU = 19194.0490 (sec) ---------------- -TotEng = -3376.4282 KinEng = 606.9883 Temp = 281.2597 -PotEng = -3983.4166 E_bond = 0.2913 E_angle = 1.5534 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.6653 -E_coul = 26971.5780 E_long = -31737.5046 Press = 279.2555 -Volume = 11072.4414 -SHAKE stats (type/ave/delta) on step 2020000 - 2 0.957002 4.63307e-06 - 2 104.52 0.000452049 ----------------- Step 2020000 ----- CPU = 19240.3804 (sec) ---------------- -TotEng = -3320.2395 KinEng = 639.3293 Temp = 296.2455 -PotEng = -3959.5688 E_bond = 0.8911 E_angle = 1.5694 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9325 -E_coul = 27042.6631 E_long = -31738.6250 Press = -235.2539 -Volume = 10950.7492 -SHAKE stats (type/ave/delta) on step 2025000 - 2 0.956987 1.35275e-05 - 2 104.52 0.0011688 ----------------- Step 2025000 ----- CPU = 19286.6688 (sec) ---------------- -TotEng = -3277.1020 KinEng = 634.0404 Temp = 293.7948 -PotEng = -3911.1424 E_bond = 2.2569 E_angle = 1.4463 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9536 -E_coul = 27080.0650 E_long = -31739.8642 Press = 1116.5121 -Volume = 10807.1391 -SHAKE stats (type/ave/delta) on step 2030000 - 2 0.956976 5.22908e-06 - 2 104.52 0.000378366 ----------------- Step 2030000 ----- CPU = 19335.0838 (sec) ---------------- -TotEng = -3333.0836 KinEng = 654.2407 Temp = 303.1550 -PotEng = -3987.3243 E_bond = 1.1288 E_angle = 1.2261 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9868 -E_coul = 26998.5037 E_long = -31734.1696 Press = -624.6502 -Volume = 11164.3265 -SHAKE stats (type/ave/delta) on step 2035000 - 2 0.956996 7.66432e-06 - 2 104.52 0.00050343 ----------------- Step 2035000 ----- CPU = 19383.0334 (sec) ---------------- -TotEng = -3297.8287 KinEng = 641.4121 Temp = 297.2106 -PotEng = -3939.2408 E_bond = 1.2095 E_angle = 1.3809 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7264 -E_coul = 26998.5150 E_long = -31737.0726 Press = 1245.8494 -Volume = 10992.9062 -SHAKE stats (type/ave/delta) on step 2040000 - 2 0.956994 6.35607e-06 - 2 104.52 0.000570012 ----------------- Step 2040000 ----- CPU = 19430.1079 (sec) ---------------- -TotEng = -3233.6381 KinEng = 699.5078 Temp = 324.1303 -PotEng = -3933.1459 E_bond = 1.3633 E_angle = 1.3288 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3490 -E_coul = 27071.2297 E_long = -31736.4167 Press = 344.2476 -Volume = 10953.3475 -SHAKE stats (type/ave/delta) on step 2045000 - 2 0.957025 5.74219e-06 - 2 104.52 0.000416179 ----------------- Step 2045000 ----- CPU = 19477.4213 (sec) ---------------- -TotEng = -3272.4951 KinEng = 645.4685 Temp = 299.0902 -PotEng = -3917.9637 E_bond = 0.3431 E_angle = 1.7647 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.9749 -E_coul = 27111.1138 E_long = -31738.1602 Press = -540.5494 -Volume = 10932.3781 -SHAKE stats (type/ave/delta) on step 2050000 - 2 0.956999 5.70922e-06 - 2 104.52 0.000407692 ----------------- Step 2050000 ----- CPU = 19525.4067 (sec) ---------------- -TotEng = -3271.4469 KinEng = 636.2323 Temp = 294.8104 -PotEng = -3907.6792 E_bond = 0.7360 E_angle = 1.4134 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.2741 -E_coul = 27116.8138 E_long = -31737.9165 Press = -465.1142 -Volume = 11258.9620 -SHAKE stats (type/ave/delta) on step 2055000 - 2 0.956979 6.82178e-06 - 2 104.52 0.000508389 ----------------- Step 2055000 ----- CPU = 19573.8658 (sec) ---------------- -TotEng = -3233.6244 KinEng = 681.6684 Temp = 315.8641 -PotEng = -3915.2928 E_bond = 1.6679 E_angle = 2.0495 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.1845 -E_coul = 27141.1656 E_long = -31737.3603 Press = -214.2213 -Volume = 10668.4942 -SHAKE stats (type/ave/delta) on step 2060000 - 2 0.956982 1.04228e-05 - 2 104.52 0.000911313 ----------------- Step 2060000 ----- CPU = 19621.6740 (sec) ---------------- -TotEng = -3235.5520 KinEng = 686.6353 Temp = 318.1656 -PotEng = -3922.1873 E_bond = 0.4376 E_angle = 0.4875 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1524 -E_coul = 27086.1996 E_long = -31739.4643 Press = -162.3332 -Volume = 11101.2497 -SHAKE stats (type/ave/delta) on step 2065000 - 2 0.956948 5.17018e-06 - 2 104.52 0.00045293 ----------------- Step 2065000 ----- CPU = 19669.6657 (sec) ---------------- -TotEng = -3290.4359 KinEng = 663.6591 Temp = 307.5192 -PotEng = -3954.0950 E_bond = 1.5997 E_angle = 0.8790 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5463 -E_coul = 27028.5017 E_long = -31738.6219 Press = 154.5374 -Volume = 11099.9248 -SHAKE stats (type/ave/delta) on step 2070000 - 2 0.957011 5.38749e-06 - 2 104.52 0.000414238 ----------------- Step 2070000 ----- CPU = 19715.8782 (sec) ---------------- -TotEng = -3306.4723 KinEng = 663.2714 Temp = 307.3395 -PotEng = -3969.7437 E_bond = 0.7878 E_angle = 0.9632 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5043 -E_coul = 26991.1388 E_long = -31735.1378 Press = 432.9307 -Volume = 11004.0755 -SHAKE stats (type/ave/delta) on step 2075000 - 2 0.956973 4.94026e-06 - 2 104.52 0.00040874 ----------------- Step 2075000 ----- CPU = 19762.6821 (sec) ---------------- -TotEng = -3262.1671 KinEng = 609.1078 Temp = 282.2418 -PotEng = -3871.2749 E_bond = 0.5834 E_angle = 2.2190 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.6084 -E_coul = 27162.1590 E_long = -31732.8447 Press = -314.5225 -Volume = 11030.6751 -SHAKE stats (type/ave/delta) on step 2080000 - 2 0.956944 6.10331e-06 - 2 104.52 0.000514957 ----------------- Step 2080000 ----- CPU = 19810.8662 (sec) ---------------- -TotEng = -3272.7655 KinEng = 650.9092 Temp = 301.6113 -PotEng = -3923.6747 E_bond = 0.0707 E_angle = 1.1610 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6955 -E_coul = 27049.8265 E_long = -31738.4282 Press = 768.5741 -Volume = 10927.7605 -SHAKE stats (type/ave/delta) on step 2085000 - 2 0.957002 7.25198e-06 - 2 104.52 0.000529256 ----------------- Step 2085000 ----- CPU = 19859.7333 (sec) ---------------- -TotEng = -3281.1454 KinEng = 619.6945 Temp = 287.1473 -PotEng = -3900.8399 E_bond = 1.1070 E_angle = 2.8000 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3546 -E_coul = 27120.4206 E_long = -31737.5221 Press = -154.0545 -Volume = 10972.7950 -SHAKE stats (type/ave/delta) on step 2090000 - 2 0.956936 1.47767e-05 - 2 104.52 0.00108554 ----------------- Step 2090000 ----- CPU = 19908.8817 (sec) ---------------- -TotEng = -3302.0930 KinEng = 642.1813 Temp = 297.5670 -PotEng = -3944.2743 E_bond = 0.6030 E_angle = 1.7903 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2160 -E_coul = 27103.8954 E_long = -31740.7790 Press = -1119.0600 -Volume = 11095.9380 -SHAKE stats (type/ave/delta) on step 2095000 - 2 0.956959 6.96884e-06 - 2 104.52 0.000622127 ----------------- Step 2095000 ----- CPU = 19956.9536 (sec) ---------------- -TotEng = -3189.3338 KinEng = 654.9500 Temp = 303.4836 -PotEng = -3844.2838 E_bond = 1.1135 E_angle = 1.7955 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.3118 -E_coul = 27204.2093 E_long = -31736.7138 Press = -514.2800 -Volume = 11083.8060 -SHAKE stats (type/ave/delta) on step 2100000 - 2 0.956979 5.07322e-06 - 2 104.52 0.000615103 ----------------- Step 2100000 ----- CPU = 20005.7425 (sec) ---------------- -TotEng = -3287.5210 KinEng = 681.8768 Temp = 315.9607 -PotEng = -3969.3979 E_bond = 0.2870 E_angle = 1.9300 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.5446 -E_coul = 27043.6286 E_long = -31735.7880 Press = -413.3333 -Volume = 11000.4286 -SHAKE stats (type/ave/delta) on step 2105000 - 2 0.957026 9.04336e-06 - 2 104.52 0.000501992 ----------------- Step 2105000 ----- CPU = 20053.2857 (sec) ---------------- -TotEng = -3241.8813 KinEng = 667.2425 Temp = 309.1796 -PotEng = -3909.1237 E_bond = 1.7366 E_angle = 2.5910 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8766 -E_coul = 27065.5907 E_long = -31738.9187 Press = 867.0908 -Volume = 10918.3228 -SHAKE stats (type/ave/delta) on step 2110000 - 2 0.957028 1.98762e-05 - 2 104.52 0.00142427 ----------------- Step 2110000 ----- CPU = 20102.0142 (sec) ---------------- -TotEng = -3268.8078 KinEng = 665.5042 Temp = 308.3741 -PotEng = -3934.3120 E_bond = 1.9327 E_angle = 1.2948 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7268 -E_coul = 27044.2345 E_long = -31736.5008 Press = 567.4897 -Volume = 10788.4492 -SHAKE stats (type/ave/delta) on step 2115000 - 2 0.956982 7.21593e-06 - 2 104.52 0.000710691 ----------------- Step 2115000 ----- CPU = 20150.4450 (sec) ---------------- -TotEng = -3252.0067 KinEng = 667.7603 Temp = 309.4195 -PotEng = -3919.7670 E_bond = 0.6100 E_angle = 2.0363 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.9924 -E_coul = 27142.0436 E_long = -31735.4493 Press = -1040.2239 -Volume = 11060.5154 -SHAKE stats (type/ave/delta) on step 2120000 - 2 0.95702 6.05763e-06 - 2 104.52 0.000493375 ----------------- Step 2120000 ----- CPU = 20198.1650 (sec) ---------------- -TotEng = -3251.5119 KinEng = 676.6157 Temp = 313.5229 -PotEng = -3928.1276 E_bond = 1.1879 E_angle = 1.1231 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6958 -E_coul = 27038.4768 E_long = -31732.6113 Press = 458.1767 -Volume = 11134.4462 -SHAKE stats (type/ave/delta) on step 2125000 - 2 0.956966 8.13861e-06 - 2 104.52 0.000748499 ----------------- Step 2125000 ----- CPU = 20245.3642 (sec) ---------------- -TotEng = -3303.5851 KinEng = 677.2868 Temp = 313.8338 -PotEng = -3980.8719 E_bond = 0.6385 E_angle = 2.2926 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4964 -E_coul = 26964.0786 E_long = -31736.3780 Press = 611.6923 -Volume = 11050.8254 -SHAKE stats (type/ave/delta) on step 2130000 - 2 0.957029 1.2768e-05 - 2 104.52 0.00112209 ----------------- Step 2130000 ----- CPU = 20291.2426 (sec) ---------------- -TotEng = -3197.9831 KinEng = 698.1501 Temp = 323.5012 -PotEng = -3896.1332 E_bond = 0.6354 E_angle = 2.4860 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5102 -E_coul = 27089.3573 E_long = -31736.1221 Press = 556.0986 -Volume = 11102.4422 -SHAKE stats (type/ave/delta) on step 2135000 - 2 0.95696 6.05079e-06 - 2 104.52 0.000488414 ----------------- Step 2135000 ----- CPU = 20337.2121 (sec) ---------------- -TotEng = -3293.6827 KinEng = 621.1522 Temp = 287.8228 -PotEng = -3914.8349 E_bond = 0.3172 E_angle = 1.4180 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2547 -E_coul = 27049.0227 E_long = -31734.8476 Press = 1012.9126 -Volume = 10813.5303 -SHAKE stats (type/ave/delta) on step 2140000 - 2 0.956966 4.76881e-06 - 2 104.52 0.000432965 ----------------- Step 2140000 ----- CPU = 20382.0633 (sec) ---------------- -TotEng = -3290.0084 KinEng = 638.8968 Temp = 296.0451 -PotEng = -3928.9052 E_bond = 0.9558 E_angle = 2.7360 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.2393 -E_coul = 27091.8355 E_long = -31738.6717 Press = -176.5957 -Volume = 10897.8525 -SHAKE stats (type/ave/delta) on step 2145000 - 2 0.956928 5.35552e-06 - 2 104.52 0.00054203 ----------------- Step 2145000 ----- CPU = 20426.4427 (sec) ---------------- -TotEng = -3244.5867 KinEng = 644.1071 Temp = 298.4594 -PotEng = -3888.6938 E_bond = 0.1297 E_angle = 0.7319 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.8811 -E_coul = 27136.7942 E_long = -31735.2306 Press = -227.9857 -Volume = 11092.2877 -SHAKE stats (type/ave/delta) on step 2150000 - 2 0.956965 6.24372e-06 - 2 104.52 0.000486739 ----------------- Step 2150000 ----- CPU = 20471.9683 (sec) ---------------- -TotEng = -3289.9806 KinEng = 679.6605 Temp = 314.9337 -PotEng = -3969.6411 E_bond = 0.7061 E_angle = 1.8213 +E_coul = 27024.4735 E_long = -31739.3868 Press = -116.5567 +Volume = 10915.3251 +---------------- Step 345000 ----- CPU = 1887.4571 (sec) ---------------- +TotEng = -3271.3385 KinEng = 654.9594 Temp = 303.4880 +PotEng = -3926.2978 E_bond = 0.0212 E_angle = 0.3413 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.1695 +E_coul = 27142.3697 E_long = -31740.1995 Press = -1354.9880 +Volume = 10996.1150 +---------------- Step 350000 ----- CPU = 1915.1782 (sec) ---------------- +TotEng = -3278.0230 KinEng = 656.2163 Temp = 304.0704 +PotEng = -3934.2393 E_bond = 0.1576 E_angle = 0.2989 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.2106 +E_coul = 27123.7947 E_long = -31741.7012 Press = -1002.0608 +Volume = 10937.1323 +---------------- Step 355000 ----- CPU = 1942.7485 (sec) ---------------- +TotEng = -3237.8586 KinEng = 630.3777 Temp = 292.0976 +PotEng = -3868.2363 E_bond = 0.1303 E_angle = 0.3001 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7532 +E_coul = 27137.4075 E_long = -31737.8274 Press = 367.0159 +Volume = 10894.7368 +---------------- Step 360000 ----- CPU = 1970.3011 (sec) ---------------- +TotEng = -3334.2474 KinEng = 642.3372 Temp = 297.6392 +PotEng = -3976.5846 E_bond = 0.1377 E_angle = 0.2443 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.2302 +E_coul = 26982.4262 E_long = -31740.6230 Press = 305.1597 +Volume = 11145.9167 +---------------- Step 365000 ----- CPU = 1997.8004 (sec) ---------------- +TotEng = -3351.4525 KinEng = 657.7541 Temp = 304.7830 +PotEng = -4009.2066 E_bond = 0.0455 E_angle = 0.3368 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9291 +E_coul = 27006.9191 E_long = -31740.4371 Press = -1085.0977 +Volume = 11048.7430 +---------------- Step 370000 ----- CPU = 2025.5534 (sec) ---------------- +TotEng = -3331.1216 KinEng = 606.4029 Temp = 280.9884 +PotEng = -3937.5245 E_bond = 0.1426 E_angle = 0.2678 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.7706 +E_coul = 27011.4547 E_long = -31741.1601 Press = 1325.2749 +Volume = 10813.7254 +---------------- Step 375000 ----- CPU = 2053.2879 (sec) ---------------- +TotEng = -3277.9347 KinEng = 653.2190 Temp = 302.6815 +PotEng = -3931.1536 E_bond = 0.0342 E_angle = 0.3047 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8455 +E_coul = 27039.9496 E_long = -31739.2876 Press = 588.5470 +Volume = 10941.7866 +---------------- Step 380000 ----- CPU = 2080.4584 (sec) ---------------- +TotEng = -3358.8214 KinEng = 651.4027 Temp = 301.8399 +PotEng = -4010.2241 E_bond = 0.0427 E_angle = 0.2368 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.8547 +E_coul = 26938.6302 E_long = -31739.9885 Press = 418.6011 +Volume = 10855.7961 +---------------- Step 385000 ----- CPU = 2108.1752 (sec) ---------------- +TotEng = -3320.1212 KinEng = 658.0814 Temp = 304.9346 +PotEng = -3978.2025 E_bond = 0.2184 E_angle = 0.2858 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.9894 +E_coul = 26969.5538 E_long = -31742.2499 Press = 1419.7230 +Volume = 10605.2445 +---------------- Step 390000 ----- CPU = 2135.9904 (sec) ---------------- +TotEng = -3294.3937 KinEng = 640.0008 Temp = 296.5566 +PotEng = -3934.3946 E_bond = 0.0548 E_angle = 0.3586 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.7041 +E_coul = 27080.7725 E_long = -31741.2845 Press = -130.3175 +Volume = 10901.2631 +---------------- Step 395000 ----- CPU = 2163.7560 (sec) ---------------- +TotEng = -3300.9249 KinEng = 664.7617 Temp = 308.0301 +PotEng = -3965.6866 E_bond = 0.0624 E_angle = 0.3417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5935 +E_coul = 26990.6611 E_long = -31739.3452 Press = 298.1054 +Volume = 11121.3347 +adapt lambda = 0.2 q1 = -0.048 q2 = 0.012 +---------------- Step 400000 ----- CPU = 2191.2959 (sec) ---------------- +TotEng = -3246.1250 KinEng = 682.1667 Temp = 316.0950 +PotEng = -3928.2917 E_bond = 0.2894 E_angle = 0.3549 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2351 +E_coul = 27060.3829 E_long = -31739.5540 Press = 311.1713 +Volume = 10882.8690 +---------------- Step 405000 ----- CPU = 2217.3101 (sec) ---------------- +TotEng = -3255.6859 KinEng = 651.3060 Temp = 301.7951 +PotEng = -3906.9919 E_bond = 0.1652 E_angle = 0.3982 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4023 +E_coul = 27050.8639 E_long = -31739.8215 Press = 958.5765 +Volume = 11039.6630 +---------------- Step 410000 ----- CPU = 2244.0237 (sec) ---------------- +TotEng = -3333.4300 KinEng = 625.7145 Temp = 289.9368 +PotEng = -3959.1445 E_bond = 0.1042 E_angle = 0.2586 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2227 +E_coul = 27076.7567 E_long = -31740.4868 Press = -531.7564 +Volume = 10773.4398 +---------------- Step 415000 ----- CPU = 2269.8853 (sec) ---------------- +TotEng = -3337.8094 KinEng = 643.4172 Temp = 298.1397 +PotEng = -3981.2267 E_bond = 0.1246 E_angle = 0.3721 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.6386 +E_coul = 27063.9476 E_long = -31742.3095 Press = -1122.7095 +Volume = 10947.8136 +---------------- Step 420000 ----- CPU = 2295.9183 (sec) ---------------- +TotEng = -3298.8651 KinEng = 644.2710 Temp = 298.5353 +PotEng = -3943.1361 E_bond = 0.2269 E_angle = 0.2278 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7575 +E_coul = 27091.8826 E_long = -31741.2309 Press = -359.5946 +Volume = 10775.3738 +---------------- Step 425000 ----- CPU = 2324.3818 (sec) ---------------- +TotEng = -3310.7214 KinEng = 647.3880 Temp = 299.9796 +PotEng = -3958.1094 E_bond = 0.1677 E_angle = 0.2602 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.4366 +E_coul = 27020.6692 E_long = -31740.6431 Press = 105.4930 +Volume = 11047.6084 +---------------- Step 430000 ----- CPU = 2351.8194 (sec) ---------------- +TotEng = -3241.6630 KinEng = 704.5363 Temp = 326.4604 +PotEng = -3946.1993 E_bond = 0.1414 E_angle = 0.2102 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.3649 +E_coul = 26983.1837 E_long = -31741.0997 Press = 1637.3387 +Volume = 10800.2837 +---------------- Step 435000 ----- CPU = 2378.9488 (sec) ---------------- +TotEng = -3285.1563 KinEng = 657.9236 Temp = 304.8615 +PotEng = -3943.0799 E_bond = 0.2125 E_angle = 0.4217 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3600 +E_coul = 27025.2515 E_long = -31740.3256 Press = 577.8952 +Volume = 11098.7038 +---------------- Step 440000 ----- CPU = 2406.9335 (sec) ---------------- +TotEng = -3275.9913 KinEng = 679.4551 Temp = 314.8386 +PotEng = -3955.4464 E_bond = 0.0930 E_angle = 0.2239 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1163 +E_coul = 27056.7793 E_long = -31741.6589 Press = 149.4224 +Volume = 10861.7130 +---------------- Step 445000 ----- CPU = 2434.2375 (sec) ---------------- +TotEng = -3256.1227 KinEng = 678.4560 Temp = 314.3756 +PotEng = -3934.5787 E_bond = 0.2014 E_angle = 0.2712 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6289 +E_coul = 27077.1505 E_long = -31741.8306 Press = -205.1733 +Volume = 11052.3050 +---------------- Step 450000 ----- CPU = 2461.9852 (sec) ---------------- +TotEng = -3316.2516 KinEng = 669.9983 Temp = 310.4565 +PotEng = -3986.2499 E_bond = 0.1355 E_angle = 0.3383 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.6083 +E_coul = 26935.5900 E_long = -31741.9220 Press = 836.9027 +Volume = 11220.3642 +---------------- Step 455000 ----- CPU = 2489.5171 (sec) ---------------- +TotEng = -3275.4053 KinEng = 652.4070 Temp = 302.3053 +PotEng = -3927.8123 E_bond = 0.0731 E_angle = 0.2444 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8453 +E_coul = 27076.3145 E_long = -31739.2897 Press = -279.5371 +Volume = 11147.9552 +---------------- Step 460000 ----- CPU = 2517.6559 (sec) ---------------- +TotEng = -3254.0011 KinEng = 652.2493 Temp = 302.2322 +PotEng = -3906.2504 E_bond = 0.1548 E_angle = 0.2420 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1096 +E_coul = 27117.5314 E_long = -31743.2883 Press = 233.5202 +Volume = 10753.5280 +---------------- Step 465000 ----- CPU = 2545.5587 (sec) ---------------- +TotEng = -3333.8684 KinEng = 624.0063 Temp = 289.1453 +PotEng = -3957.8747 E_bond = 0.2285 E_angle = 0.2550 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4699 +E_coul = 26998.6818 E_long = -31739.5099 Press = 359.1056 +Volume = 11095.6582 +---------------- Step 470000 ----- CPU = 2572.7026 (sec) ---------------- +TotEng = -3282.2662 KinEng = 652.9442 Temp = 302.5542 +PotEng = -3935.2104 E_bond = 0.0489 E_angle = 0.2830 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8804 +E_coul = 27055.1197 E_long = -31740.5425 Press = -66.0841 +Volume = 11088.5194 +---------------- Step 475000 ----- CPU = 2600.1579 (sec) ---------------- +TotEng = -3343.5231 KinEng = 625.3249 Temp = 289.7563 +PotEng = -3968.8480 E_bond = 0.2169 E_angle = 0.2911 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1363 +E_coul = 26999.9287 E_long = -31744.4211 Press = 22.6295 +Volume = 11207.3212 +---------------- Step 480000 ----- CPU = 2627.5454 (sec) ---------------- +TotEng = -3305.3895 KinEng = 634.2649 Temp = 293.8988 +PotEng = -3939.6544 E_bond = 0.0955 E_angle = 0.2574 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4612 +E_coul = 27086.7731 E_long = -31739.2416 Press = -704.7357 +Volume = 11033.8691 +---------------- Step 485000 ----- CPU = 2655.1161 (sec) ---------------- +TotEng = -3337.4157 KinEng = 614.3891 Temp = 284.6890 +PotEng = -3951.8048 E_bond = 0.1262 E_angle = 0.3185 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.7951 +E_coul = 27061.1080 E_long = -31742.1526 Press = -281.0841 +Volume = 10937.7972 +---------------- Step 490000 ----- CPU = 2682.5950 (sec) ---------------- +TotEng = -3276.3264 KinEng = 653.6708 Temp = 302.8909 +PotEng = -3929.9972 E_bond = 0.1814 E_angle = 0.2409 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3011 +E_coul = 27097.3704 E_long = -31743.0911 Press = 8.9357 +Volume = 10696.6893 +---------------- Step 495000 ----- CPU = 2710.7163 (sec) ---------------- +TotEng = -3303.2274 KinEng = 630.9277 Temp = 292.3525 +PotEng = -3934.1551 E_bond = 0.0088 E_angle = 0.3092 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.4176 +E_coul = 27014.5896 E_long = -31738.4803 Press = 1432.1546 +Volume = 10624.1053 +adapt lambda = 0.25 q1 = -0.06 q2 = 0.015 +---------------- Step 500000 ----- CPU = 2738.4637 (sec) ---------------- +TotEng = -3302.3359 KinEng = 609.8652 Temp = 282.5927 +PotEng = -3912.2011 E_bond = 0.0834 E_angle = 0.3288 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9077 +E_coul = 27097.6372 E_long = -31741.1582 Press = 185.0150 +Volume = 10840.8965 +---------------- Step 505000 ----- CPU = 2764.6093 (sec) ---------------- +TotEng = -3326.5196 KinEng = 643.4213 Temp = 298.1416 +PotEng = -3969.9409 E_bond = 0.2049 E_angle = 0.3368 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2512 +E_coul = 27011.6575 E_long = -31740.3912 Press = 80.7566 +Volume = 10914.4811 +---------------- Step 510000 ----- CPU = 2790.7864 (sec) ---------------- +TotEng = -3354.9712 KinEng = 639.5902 Temp = 296.3664 +PotEng = -3994.5614 E_bond = 0.0503 E_angle = 0.4010 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6296 +E_coul = 26968.4079 E_long = -31740.0503 Press = 435.6683 +Volume = 10808.9745 +---------------- Step 515000 ----- CPU = 2816.8553 (sec) ---------------- +TotEng = -3263.8527 KinEng = 649.2647 Temp = 300.8492 +PotEng = -3913.1174 E_bond = 0.0633 E_angle = 0.2439 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.8767 +E_coul = 27047.3888 E_long = -31739.6902 Press = 1071.9563 +Volume = 10914.7399 +---------------- Step 520000 ----- CPU = 2843.2386 (sec) ---------------- +TotEng = -3281.3676 KinEng = 672.9184 Temp = 311.8096 +PotEng = -3954.2860 E_bond = 0.1588 E_angle = 0.3336 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3171 +E_coul = 27058.4381 E_long = -31739.5335 Press = -214.7297 +Volume = 11024.5882 +---------------- Step 525000 ----- CPU = 2870.9277 (sec) ---------------- +TotEng = -3287.2352 KinEng = 644.9934 Temp = 298.8700 +PotEng = -3932.2286 E_bond = 0.1283 E_angle = 0.3941 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0770 +E_coul = 27105.8617 E_long = -31738.6898 Press = -579.9692 +Volume = 10889.7399 +---------------- Step 530000 ----- CPU = 2898.5573 (sec) ---------------- +TotEng = -3270.9396 KinEng = 666.6610 Temp = 308.9102 +PotEng = -3937.6006 E_bond = 0.2370 E_angle = 0.2332 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.1296 +E_coul = 27037.3319 E_long = -31740.5323 Press = 495.5979 +Volume = 10892.2231 +---------------- Step 535000 ----- CPU = 2927.1317 (sec) ---------------- +TotEng = -3315.5879 KinEng = 656.1728 Temp = 304.0503 +PotEng = -3971.7607 E_bond = 0.1777 E_angle = 0.4401 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0986 +E_coul = 27045.5709 E_long = -31739.0480 Press = -802.2437 +Volume = 11052.0047 +---------------- Step 540000 ----- CPU = 2955.6263 (sec) ---------------- +TotEng = -3285.2735 KinEng = 654.6985 Temp = 303.3671 +PotEng = -3939.9720 E_bond = 0.0363 E_angle = 0.6274 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.2023 +E_coul = 27112.0685 E_long = -31740.9065 Press = -1042.6971 +Volume = 10902.6024 +---------------- Step 545000 ----- CPU = 2983.1584 (sec) ---------------- +TotEng = -3226.8514 KinEng = 662.4631 Temp = 306.9650 +PotEng = -3889.3145 E_bond = 0.1335 E_angle = 0.7144 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0018 +E_coul = 27126.5782 E_long = -31738.7425 Press = -11.3808 +Volume = 11088.2367 +---------------- Step 550000 ----- CPU = 3010.5992 (sec) ---------------- +TotEng = -3318.9163 KinEng = 613.4377 Temp = 284.2481 +PotEng = -3932.3540 E_bond = 0.1241 E_angle = 0.6778 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.2214 +E_coul = 27061.0445 E_long = -31739.4217 Press = -516.8423 +Volume = 11330.3045 +---------------- Step 555000 ----- CPU = 3038.2964 (sec) ---------------- +TotEng = -3268.6288 KinEng = 664.6707 Temp = 307.9879 +PotEng = -3933.2995 E_bond = 0.2800 E_angle = 0.5748 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4703 +E_coul = 27047.9630 E_long = -31741.5877 Press = 416.2797 +Volume = 11023.0175 +---------------- Step 560000 ----- CPU = 3066.2183 (sec) ---------------- +TotEng = -3322.1510 KinEng = 649.2623 Temp = 300.8481 +PotEng = -3971.4133 E_bond = 0.1055 E_angle = 0.5719 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.8851 +E_coul = 27011.9532 E_long = -31741.9291 Press = 696.5729 +Volume = 10674.5410 +---------------- Step 565000 ----- CPU = 3093.7509 (sec) ---------------- +TotEng = -3260.4692 KinEng = 669.7718 Temp = 310.3516 +PotEng = -3930.2410 E_bond = 0.2476 E_angle = 0.4893 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.4816 +E_coul = 27074.4565 E_long = -31739.9160 Press = -342.8962 +Volume = 11160.7384 +---------------- Step 570000 ----- CPU = 3121.4719 (sec) ---------------- +TotEng = -3328.0966 KinEng = 639.1945 Temp = 296.1830 +PotEng = -3967.2911 E_bond = 0.1370 E_angle = 0.4432 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2929 +E_coul = 27012.8753 E_long = -31739.0395 Press = -118.8868 +Volume = 11152.7056 +---------------- Step 575000 ----- CPU = 3148.8808 (sec) ---------------- +TotEng = -3276.7382 KinEng = 632.8817 Temp = 293.2579 +PotEng = -3909.6199 E_bond = 0.2013 E_angle = 0.3199 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.9597 +E_coul = 27070.6658 E_long = -31742.7666 Press = 383.8920 +Volume = 11162.5240 +---------------- Step 580000 ----- CPU = 3176.3430 (sec) ---------------- +TotEng = -3298.3062 KinEng = 639.3281 Temp = 296.2449 +PotEng = -3937.6343 E_bond = 0.0149 E_angle = 0.5053 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.5029 +E_coul = 27061.6851 E_long = -31739.3426 Press = 119.3006 +Volume = 10786.3082 +---------------- Step 585000 ----- CPU = 3203.8312 (sec) ---------------- +TotEng = -3294.9602 KinEng = 657.8008 Temp = 304.8046 +PotEng = -3952.7610 E_bond = 0.2194 E_angle = 0.5621 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.3759 +E_coul = 26979.9607 E_long = -31741.8790 Press = 1078.1189 +Volume = 11071.4995 +---------------- Step 590000 ----- CPU = 3232.5519 (sec) ---------------- +TotEng = -3248.3663 KinEng = 670.6099 Temp = 310.7399 +PotEng = -3918.9762 E_bond = 0.1866 E_angle = 0.3838 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.3495 +E_coul = 27051.1548 E_long = -31740.0510 Press = 608.4704 +Volume = 11055.4618 +---------------- Step 595000 ----- CPU = 3259.8525 (sec) ---------------- +TotEng = -3312.2211 KinEng = 638.5778 Temp = 295.8973 +PotEng = -3950.7989 E_bond = 0.1505 E_angle = 0.4945 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8674 +E_coul = 27026.6521 E_long = -31740.9634 Press = 424.9132 +Volume = 10887.2204 +adapt lambda = 0.3 q1 = -0.072 q2 = 0.018 +---------------- Step 600000 ----- CPU = 3287.3168 (sec) ---------------- +TotEng = -3249.2395 KinEng = 671.9952 Temp = 311.3819 +PotEng = -3921.2347 E_bond = 0.2067 E_angle = 0.4756 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.3756 +E_coul = 27105.0127 E_long = -31741.3052 Press = -349.0570 +Volume = 11001.2197 +---------------- Step 605000 ----- CPU = 3313.3523 (sec) ---------------- +TotEng = -3280.2940 KinEng = 642.6364 Temp = 297.7779 +PotEng = -3922.9305 E_bond = 0.1436 E_angle = 0.4887 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8387 +E_coul = 27077.4987 E_long = -31736.9001 Press = -24.7097 +Volume = 10910.2300 +---------------- Step 610000 ----- CPU = 3339.1703 (sec) ---------------- +TotEng = -3266.0644 KinEng = 656.4646 Temp = 304.1854 +PotEng = -3922.5290 E_bond = 0.2835 E_angle = 0.4045 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4689 +E_coul = 27074.4154 E_long = -31737.1013 Press = 225.8581 +Volume = 10922.5989 +---------------- Step 615000 ----- CPU = 3365.2575 (sec) ---------------- +TotEng = -3340.4583 KinEng = 630.4675 Temp = 292.1392 +PotEng = -3970.9258 E_bond = 0.2939 E_angle = 0.4401 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.1185 +E_coul = 27004.0540 E_long = -31742.8323 Press = 314.6023 +Volume = 10792.2928 +---------------- Step 620000 ----- CPU = 3391.2371 (sec) ---------------- +TotEng = -3348.3308 KinEng = 637.5839 Temp = 295.4367 +PotEng = -3985.9147 E_bond = 0.1452 E_angle = 0.3740 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1669 +E_coul = 27038.4069 E_long = -31743.0076 Press = -165.5137 +Volume = 10706.4732 +---------------- Step 625000 ----- CPU = 3418.5753 (sec) ---------------- +TotEng = -3247.7287 KinEng = 655.3651 Temp = 303.6760 +PotEng = -3903.0938 E_bond = 0.1469 E_angle = 0.2210 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1698 +E_coul = 27079.8314 E_long = -31740.4630 Press = 580.8358 +Volume = 11034.1533 +---------------- Step 630000 ----- CPU = 3446.3443 (sec) ---------------- +TotEng = -3293.9487 KinEng = 672.4288 Temp = 311.5828 +PotEng = -3966.3775 E_bond = 0.4280 E_angle = 0.3646 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.1671 +E_coul = 27089.7904 E_long = -31741.1277 Press = -1091.5064 +Volume = 10809.5556 +---------------- Step 635000 ----- CPU = 3473.8446 (sec) ---------------- +TotEng = -3313.4898 KinEng = 645.0388 Temp = 298.8911 +PotEng = -3958.5286 E_bond = 0.1279 E_angle = 0.3813 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3884 +E_coul = 27036.7635 E_long = -31741.1898 Press = 31.2861 +Volume = 10911.0525 +---------------- Step 640000 ----- CPU = 3501.7954 (sec) ---------------- +TotEng = -3278.1536 KinEng = 647.0402 Temp = 299.8185 +PotEng = -3925.1938 E_bond = 0.2117 E_angle = 0.4393 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.4737 +E_coul = 27061.7888 E_long = -31741.1073 Press = 343.7501 +Volume = 10932.8124 +---------------- Step 645000 ----- CPU = 3529.6970 (sec) ---------------- +TotEng = -3361.4993 KinEng = 644.3978 Temp = 298.5941 +PotEng = -4005.8971 E_bond = 0.0079 E_angle = 0.3598 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.6783 +E_coul = 26931.2880 E_long = -31744.2311 Press = 1053.4593 +Volume = 10865.1515 +---------------- Step 650000 ----- CPU = 3556.5496 (sec) ---------------- +TotEng = -3283.6188 KinEng = 674.7326 Temp = 312.6503 +PotEng = -3958.3514 E_bond = 0.2257 E_angle = 0.8053 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8413 +E_coul = 27060.2325 E_long = -31741.4562 Press = -697.0970 +Volume = 11107.2993 +---------------- Step 655000 ----- CPU = 3583.7045 (sec) ---------------- +TotEng = -3316.5139 KinEng = 655.5287 Temp = 303.7518 +PotEng = -3972.0426 E_bond = 0.2129 E_angle = 0.6103 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8925 +E_coul = 27040.9360 E_long = -31741.6943 Press = -492.0149 +Volume = 11043.6474 +---------------- Step 660000 ----- CPU = 3610.9797 (sec) ---------------- +TotEng = -3292.1566 KinEng = 659.9022 Temp = 305.7783 +PotEng = -3952.0588 E_bond = 0.1487 E_angle = 0.5750 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.5324 +E_coul = 27071.8792 E_long = -31740.1941 Press = -581.1211 +Volume = 11003.9299 +---------------- Step 665000 ----- CPU = 3638.0447 (sec) ---------------- +TotEng = -3315.9105 KinEng = 677.3543 Temp = 313.8651 +PotEng = -3993.2648 E_bond = 0.1038 E_angle = 0.5627 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8832 +E_coul = 26972.6092 E_long = -31740.4236 Press = 444.7881 +Volume = 10902.4248 +---------------- Step 670000 ----- CPU = 3666.0792 (sec) ---------------- +TotEng = -3324.4325 KinEng = 639.6995 Temp = 296.4170 +PotEng = -3964.1320 E_bond = 0.2510 E_angle = 0.9557 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6892 +E_coul = 27046.6516 E_long = -31741.6794 Press = -681.2624 +Volume = 11085.7159 +---------------- Step 675000 ----- CPU = 3693.4723 (sec) ---------------- +TotEng = -3357.6581 KinEng = 625.8320 Temp = 289.9913 +PotEng = -3983.4901 E_bond = 0.1613 E_angle = 0.2855 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1425 +E_coul = 27005.8905 E_long = -31738.9698 Press = -577.6325 +Volume = 11165.3078 +---------------- Step 680000 ----- CPU = 3720.8925 (sec) ---------------- +TotEng = -3364.6152 KinEng = 631.6617 Temp = 292.6926 +PotEng = -3996.2770 E_bond = 0.0266 E_angle = 0.4878 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7767 +E_coul = 26990.3070 E_long = -31738.8750 Press = -277.9289 +Volume = 11031.2721 +---------------- Step 685000 ----- CPU = 3747.9375 (sec) ---------------- +TotEng = -3348.5149 KinEng = 638.2363 Temp = 295.7390 +PotEng = -3986.7511 E_bond = 0.1018 E_angle = 0.9361 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1333 +E_coul = 27028.8488 E_long = -31740.7711 Press = -871.2208 +Volume = 11008.6192 +---------------- Step 690000 ----- CPU = 3774.9756 (sec) ---------------- +TotEng = -3341.8731 KinEng = 614.7573 Temp = 284.8596 +PotEng = -3956.6304 E_bond = 0.1031 E_angle = 0.9169 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6494 +E_coul = 27015.3300 E_long = -31739.6298 Press = 544.5061 +Volume = 10867.8735 +---------------- Step 695000 ----- CPU = 3802.2551 (sec) ---------------- +TotEng = -3279.0958 KinEng = 635.9007 Temp = 294.6568 +PotEng = -3914.9965 E_bond = 0.7932 E_angle = 0.4661 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.7954 +E_coul = 27116.9129 E_long = -31736.9642 Press = -693.2302 +Volume = 10950.1796 +adapt lambda = 0.35 q1 = -0.084 q2 = 0.021 +---------------- Step 700000 ----- CPU = 3830.1864 (sec) ---------------- +TotEng = -3254.6256 KinEng = 668.2978 Temp = 309.6686 +PotEng = -3922.9234 E_bond = 0.2345 E_angle = 1.0135 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2890 +E_coul = 27103.8971 E_long = -31741.3575 Press = -632.9749 +Volume = 11184.8590 +---------------- Step 705000 ----- CPU = 3855.8245 (sec) ---------------- +TotEng = -3282.0044 KinEng = 658.5982 Temp = 305.1741 +PotEng = -3940.6026 E_bond = 0.0569 E_angle = 0.7481 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.6578 +E_coul = 27078.7929 E_long = -31741.8582 Press = -182.7841 +Volume = 10963.4892 +---------------- Step 710000 ----- CPU = 3881.7079 (sec) ---------------- +TotEng = -3325.2731 KinEng = 649.1653 Temp = 300.8032 +PotEng = -3974.4384 E_bond = 0.1374 E_angle = 0.5284 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.0459 +E_coul = 27055.8553 E_long = -31741.0054 Press = -1359.1013 +Volume = 11371.8438 +---------------- Step 715000 ----- CPU = 3906.9490 (sec) ---------------- +TotEng = -3288.5217 KinEng = 636.9549 Temp = 295.1452 +PotEng = -3925.4766 E_bond = 0.4335 E_angle = 0.6991 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0278 +E_coul = 27073.0037 E_long = -31740.6406 Press = 167.9968 +Volume = 11065.7749 +---------------- Step 720000 ----- CPU = 3932.7376 (sec) ---------------- +TotEng = -3273.8844 KinEng = 620.5368 Temp = 287.5376 +PotEng = -3894.4213 E_bond = 0.1645 E_angle = 0.6186 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.7891 +E_coul = 27155.5548 E_long = -31742.5483 Press = -390.2490 +Volume = 10948.7648 +---------------- Step 725000 ----- CPU = 3960.0565 (sec) ---------------- +TotEng = -3343.0241 KinEng = 643.6327 Temp = 298.2395 +PotEng = -3986.6568 E_bond = 0.2494 E_angle = 0.4745 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8214 +E_coul = 26982.9197 E_long = -31738.1219 Press = 118.8831 +Volume = 10957.1827 +---------------- Step 730000 ----- CPU = 3987.2911 (sec) ---------------- +TotEng = -3321.4400 KinEng = 648.6319 Temp = 300.5560 +PotEng = -3970.0719 E_bond = 0.2101 E_angle = 0.4767 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.4587 +E_coul = 27070.3008 E_long = -31741.5183 Press = -781.4056 +Volume = 10914.1696 +---------------- Step 735000 ----- CPU = 4014.3780 (sec) ---------------- +TotEng = -3305.5514 KinEng = 651.5832 Temp = 301.9236 +PotEng = -3957.1346 E_bond = 0.1128 E_angle = 0.8400 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7278 +E_coul = 26995.7407 E_long = -31741.5558 Press = 734.3209 +Volume = 11021.6955 +---------------- Step 740000 ----- CPU = 4041.8924 (sec) ---------------- +TotEng = -3294.0792 KinEng = 634.8265 Temp = 294.1590 +PotEng = -3928.9058 E_bond = 0.1203 E_angle = 0.4170 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.4648 +E_coul = 27100.3080 E_long = -31739.2158 Press = -682.8374 +Volume = 11124.4109 +---------------- Step 745000 ----- CPU = 4069.1224 (sec) ---------------- +TotEng = -3345.7181 KinEng = 631.9611 Temp = 292.8313 +PotEng = -3977.6793 E_bond = 0.2582 E_angle = 0.4183 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6989 +E_coul = 27046.1988 E_long = -31743.2535 Press = -935.5322 +Volume = 11103.3861 +---------------- Step 750000 ----- CPU = 4096.2230 (sec) ---------------- +TotEng = -3300.0624 KinEng = 645.9597 Temp = 299.3178 +PotEng = -3946.0220 E_bond = 0.1103 E_angle = 0.9901 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 650.0242 +E_coul = 27142.2460 E_long = -31739.3926 Press = -1742.4544 +Volume = 10934.3898 +---------------- Step 755000 ----- CPU = 4124.3451 (sec) ---------------- +TotEng = -3282.6041 KinEng = 642.1315 Temp = 297.5439 +PotEng = -3924.7356 E_bond = 0.2027 E_angle = 0.7823 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.0244 +E_coul = 26999.1814 E_long = -31740.9263 Press = 1258.3790 +Volume = 11235.3073 +---------------- Step 760000 ----- CPU = 4151.9063 (sec) ---------------- +TotEng = -3232.3453 KinEng = 649.2725 Temp = 300.8529 +PotEng = -3881.6178 E_bond = 0.5102 E_angle = 0.6134 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3421 +E_coul = 27108.9748 E_long = -31736.0583 Press = 217.5993 +Volume = 11197.9486 +---------------- Step 765000 ----- CPU = 4179.3738 (sec) ---------------- +TotEng = -3307.8064 KinEng = 651.3492 Temp = 301.8152 +PotEng = -3959.1557 E_bond = 0.0214 E_angle = 0.4790 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0834 +E_coul = 27000.5927 E_long = -31739.3322 Press = 751.2315 +Volume = 10962.6179 +---------------- Step 770000 ----- CPU = 4206.5106 (sec) ---------------- +TotEng = -3309.4154 KinEng = 645.4747 Temp = 299.0931 +PotEng = -3954.8901 E_bond = 0.1936 E_angle = 1.1504 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.0530 +E_coul = 27047.8759 E_long = -31741.1630 Press = 96.7682 +Volume = 10890.9232 +---------------- Step 775000 ----- CPU = 4233.4993 (sec) ---------------- +TotEng = -3252.9124 KinEng = 663.9265 Temp = 307.6431 +PotEng = -3916.8389 E_bond = 0.4822 E_angle = 0.3450 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4230 +E_coul = 27089.7668 E_long = -31740.8558 Press = 110.9046 +Volume = 10967.6785 +---------------- Step 780000 ----- CPU = 4260.8471 (sec) ---------------- +TotEng = -3338.2424 KinEng = 652.4462 Temp = 302.3234 +PotEng = -3990.6886 E_bond = 0.2195 E_angle = 0.7588 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.7758 +E_coul = 26955.3918 E_long = -31739.8345 Press = 222.3525 +Volume = 11152.0733 +---------------- Step 785000 ----- CPU = 4288.3972 (sec) ---------------- +TotEng = -3400.7786 KinEng = 653.0691 Temp = 302.6121 +PotEng = -4053.8478 E_bond = 0.0774 E_angle = 0.3908 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.8152 +E_coul = 26896.1508 E_long = -31740.2820 Press = 220.9963 +Volume = 10926.1927 +---------------- Step 790000 ----- CPU = 4316.3272 (sec) ---------------- +TotEng = -3317.6838 KinEng = 655.6294 Temp = 303.7985 +PotEng = -3973.3132 E_bond = 0.1476 E_angle = 0.4725 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3983 +E_coul = 27031.2945 E_long = -31741.6261 Press = -335.7418 +Volume = 10901.0166 +---------------- Step 795000 ----- CPU = 4344.2810 (sec) ---------------- +TotEng = -3363.3917 KinEng = 632.6070 Temp = 293.1306 +PotEng = -3995.9987 E_bond = 0.0893 E_angle = 0.8776 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.5159 +E_coul = 27017.7316 E_long = -31742.2131 Press = -406.5953 +Volume = 10765.5417 +adapt lambda = 0.4 q1 = -0.096 q2 = 0.024 +---------------- Step 800000 ----- CPU = 4372.3968 (sec) ---------------- +TotEng = -3295.8997 KinEng = 628.3422 Temp = 291.1544 +PotEng = -3924.2419 E_bond = 0.2015 E_angle = 0.6714 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9875 +E_coul = 27069.5538 E_long = -31740.6562 Press = 692.4784 +Volume = 10823.4229 +---------------- Step 805000 ----- CPU = 4398.1121 (sec) ---------------- +TotEng = -3323.2636 KinEng = 664.7886 Temp = 308.0426 +PotEng = -3988.0523 E_bond = 0.1334 E_angle = 0.5692 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.6991 +E_coul = 27015.5363 E_long = -31739.9904 Press = -481.7047 +Volume = 11026.3337 +---------------- Step 810000 ----- CPU = 4424.1523 (sec) ---------------- +TotEng = -3278.6951 KinEng = 667.7359 Temp = 309.4082 +PotEng = -3946.4309 E_bond = 0.1805 E_angle = 0.5254 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.5715 +E_coul = 26983.9181 E_long = -31741.6264 Press = 1299.2931 +Volume = 11001.6509 +---------------- Step 815000 ----- CPU = 4449.8599 (sec) ---------------- +TotEng = -3257.9003 KinEng = 671.1292 Temp = 310.9806 +PotEng = -3929.0295 E_bond = 0.1000 E_angle = 0.3849 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.8073 +E_coul = 27092.2983 E_long = -31741.6200 Press = 178.2868 +Volume = 10701.7803 +---------------- Step 820000 ----- CPU = 4475.9524 (sec) ---------------- +TotEng = -3305.8631 KinEng = 638.1402 Temp = 295.6945 +PotEng = -3944.0033 E_bond = 0.1338 E_angle = 0.4717 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9360 +E_coul = 27063.9776 E_long = -31739.5224 Press = 47.8557 +Volume = 10719.1907 +---------------- Step 825000 ----- CPU = 4503.7288 (sec) ---------------- +TotEng = -3357.1547 KinEng = 611.6910 Temp = 283.4388 +PotEng = -3968.8457 E_bond = 0.0944 E_angle = 0.5477 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.1870 +E_coul = 27018.1409 E_long = -31738.8157 Press = -395.8383 +Volume = 11284.4425 +---------------- Step 830000 ----- CPU = 4531.2395 (sec) ---------------- +TotEng = -3266.4824 KinEng = 658.6785 Temp = 305.2113 +PotEng = -3925.1609 E_bond = 0.0743 E_angle = 0.7380 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9597 +E_coul = 27041.7963 E_long = -31740.7291 Press = 883.0743 +Volume = 10984.3709 +---------------- Step 835000 ----- CPU = 4558.3840 (sec) ---------------- +TotEng = -3308.1382 KinEng = 665.3740 Temp = 308.3138 +PotEng = -3973.5121 E_bond = 0.1360 E_angle = 0.7309 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0534 +E_coul = 27006.2482 E_long = -31739.6807 Press = 196.5362 +Volume = 10947.9992 +---------------- Step 840000 ----- CPU = 4586.1602 (sec) ---------------- +TotEng = -3283.5004 KinEng = 650.9144 Temp = 301.6137 +PotEng = -3934.4148 E_bond = 0.2081 E_angle = 0.7955 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7854 +E_coul = 27087.5249 E_long = -31741.7287 Press = -477.6416 +Volume = 11120.0367 +---------------- Step 845000 ----- CPU = 4613.8839 (sec) ---------------- +TotEng = -3312.8693 KinEng = 630.2295 Temp = 292.0289 +PotEng = -3943.0988 E_bond = 0.1760 E_angle = 0.6557 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.4113 +E_coul = 27000.1627 E_long = -31741.5044 Press = 1105.7072 +Volume = 10927.7684 +---------------- Step 850000 ----- CPU = 4641.3158 (sec) ---------------- +TotEng = -3271.1785 KinEng = 640.5996 Temp = 296.8341 +PotEng = -3911.7782 E_bond = 0.0409 E_angle = 0.8462 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3966 +E_coul = 27094.4270 E_long = -31741.4889 Press = 333.7361 +Volume = 10875.3324 +---------------- Step 855000 ----- CPU = 4668.5741 (sec) ---------------- +TotEng = -3316.5090 KinEng = 631.4310 Temp = 292.5857 +PotEng = -3947.9401 E_bond = 0.1682 E_angle = 0.4684 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.0201 +E_coul = 27054.4357 E_long = -31742.0325 Press = -8.6594 +Volume = 10890.9295 +---------------- Step 860000 ----- CPU = 4696.6638 (sec) ---------------- +TotEng = -3295.4211 KinEng = 633.6496 Temp = 293.6137 +PotEng = -3929.0707 E_bond = 0.1376 E_angle = 0.6826 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4032 +E_coul = 27051.2774 E_long = -31740.5715 Press = 531.8652 +Volume = 10927.1754 +---------------- Step 865000 ----- CPU = 4724.5700 (sec) ---------------- +TotEng = -3293.9264 KinEng = 621.8492 Temp = 288.1458 +PotEng = -3915.7756 E_bond = 0.1743 E_angle = 0.3565 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.8294 +E_coul = 27054.5980 E_long = -31740.7337 Press = 1082.5481 +Volume = 10850.0861 +---------------- Step 870000 ----- CPU = 4752.0010 (sec) ---------------- +TotEng = -3307.6216 KinEng = 636.2562 Temp = 294.8215 +PotEng = -3943.8778 E_bond = 0.1517 E_angle = 1.3250 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4389 +E_coul = 27028.4181 E_long = -31738.2115 Press = 808.6917 +Volume = 10691.0926 +---------------- Step 875000 ----- CPU = 4779.2213 (sec) ---------------- +TotEng = -3296.9563 KinEng = 664.9581 Temp = 308.1211 +PotEng = -3961.9144 E_bond = 0.2867 E_angle = 1.2224 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1514 +E_coul = 27049.8516 E_long = -31742.4266 Press = -307.4028 +Volume = 10970.6108 +---------------- Step 880000 ----- CPU = 4806.6593 (sec) ---------------- +TotEng = -3279.5100 KinEng = 645.1112 Temp = 298.9246 +PotEng = -3924.6212 E_bond = 0.2457 E_angle = 0.5266 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.3849 +E_coul = 27087.3690 E_long = -31738.1474 Press = 383.9678 +Volume = 10797.1570 +---------------- Step 885000 ----- CPU = 4833.8301 (sec) ---------------- +TotEng = -3319.1889 KinEng = 663.9759 Temp = 307.6660 +PotEng = -3983.1649 E_bond = 0.2428 E_angle = 0.7806 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9397 +E_coul = 27026.0305 E_long = -31741.1585 Press = -95.8475 +Volume = 10727.7151 +---------------- Step 890000 ----- CPU = 4861.2376 (sec) ---------------- +TotEng = -3285.5032 KinEng = 650.8237 Temp = 301.5717 +PotEng = -3936.3270 E_bond = 0.6665 E_angle = 0.5438 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.3567 +E_coul = 27089.5427 E_long = -31740.4366 Press = -396.3907 +Volume = 11032.7314 +---------------- Step 895000 ----- CPU = 4888.9300 (sec) ---------------- +TotEng = -3344.7326 KinEng = 628.9205 Temp = 291.4223 +PotEng = -3973.6530 E_bond = 0.2088 E_angle = 1.1147 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.7918 +E_coul = 27008.0984 E_long = -31742.8668 Press = 33.9701 +Volume = 10969.9957 +adapt lambda = 0.45 q1 = -0.108 q2 = 0.027 +---------------- Step 900000 ----- CPU = 4915.9201 (sec) ---------------- +TotEng = -3239.2897 KinEng = 668.0708 Temp = 309.5634 +PotEng = -3907.3606 E_bond = 0.1237 E_angle = 0.6573 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4911 +E_coul = 27111.6303 E_long = -31741.2630 Press = 171.2113 +Volume = 10895.9177 +---------------- Step 905000 ----- CPU = 4942.1501 (sec) ---------------- +TotEng = -3285.9489 KinEng = 635.2759 Temp = 294.3673 +PotEng = -3921.2248 E_bond = 0.1935 E_angle = 0.3038 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6785 +E_coul = 27090.5921 E_long = -31737.9927 Press = 196.3705 +Volume = 10865.4015 +---------------- Step 910000 ----- CPU = 4967.6860 (sec) ---------------- +TotEng = -3413.9167 KinEng = 606.6748 Temp = 281.1144 +PotEng = -4020.5915 E_bond = 0.1297 E_angle = 0.6005 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6670 +E_coul = 26969.4055 E_long = -31742.3943 Press = -350.3137 +Volume = 10861.7809 +---------------- Step 915000 ----- CPU = 4993.3710 (sec) ---------------- +TotEng = -3305.7611 KinEng = 642.5704 Temp = 297.7473 +PotEng = -3948.3315 E_bond = 0.3183 E_angle = 0.9017 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2629 +E_coul = 27049.1642 E_long = -31737.9786 Press = -489.6423 +Volume = 11145.0273 +---------------- Step 920000 ----- CPU = 5019.1275 (sec) ---------------- +TotEng = -3298.5966 KinEng = 637.5812 Temp = 295.4355 +PotEng = -3936.1778 E_bond = 0.1706 E_angle = 0.4777 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3827 +E_coul = 27070.9875 E_long = -31741.1962 Press = -301.2865 +Volume = 11101.2768 +---------------- Step 925000 ----- CPU = 5046.1197 (sec) ---------------- +TotEng = -3235.2536 KinEng = 647.0490 Temp = 299.8226 +PotEng = -3882.3026 E_bond = 0.1986 E_angle = 1.0956 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4168 +E_coul = 27148.3627 E_long = -31738.3762 Press = -311.6288 +Volume = 11040.8434 +---------------- Step 930000 ----- CPU = 5073.2169 (sec) ---------------- +TotEng = -3291.3319 KinEng = 641.6262 Temp = 297.3098 +PotEng = -3932.9581 E_bond = 0.0712 E_angle = 0.3829 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2128 +E_coul = 27079.4993 E_long = -31741.1242 Press = -171.1573 +Volume = 10926.5265 +---------------- Step 935000 ----- CPU = 5100.0561 (sec) ---------------- +TotEng = -3295.9781 KinEng = 664.3391 Temp = 307.8343 +PotEng = -3960.3173 E_bond = 0.0133 E_angle = 0.6813 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.4537 +E_coul = 27068.4021 E_long = -31739.8677 Press = -618.5958 +Volume = 10933.5197 +---------------- Step 940000 ----- CPU = 5127.3601 (sec) ---------------- +TotEng = -3284.0760 KinEng = 653.2453 Temp = 302.6937 +PotEng = -3937.3213 E_bond = 0.1231 E_angle = 0.9628 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8460 +E_coul = 27076.1785 E_long = -31742.4316 Press = 207.6213 +Volume = 10891.9283 +---------------- Step 945000 ----- CPU = 5154.8483 (sec) ---------------- +TotEng = -3310.6328 KinEng = 639.6526 Temp = 296.3953 +PotEng = -3950.2853 E_bond = 0.0353 E_angle = 0.8966 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0576 +E_coul = 27082.1106 E_long = -31740.3855 Press = -582.2579 +Volume = 10951.1062 +---------------- Step 950000 ----- CPU = 5181.9654 (sec) ---------------- +TotEng = -3248.0258 KinEng = 668.7532 Temp = 309.8796 +PotEng = -3916.7790 E_bond = 0.0333 E_angle = 0.8993 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.1528 +E_coul = 27101.5220 E_long = -31741.3864 Press = -72.5509 +Volume = 10882.6641 +---------------- Step 955000 ----- CPU = 5209.5639 (sec) ---------------- +TotEng = -3299.7540 KinEng = 641.9087 Temp = 297.4407 +PotEng = -3941.6628 E_bond = 0.1245 E_angle = 0.5428 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.8527 +E_coul = 27025.6005 E_long = -31738.7832 Press = 153.5332 +Volume = 11170.4132 +---------------- Step 960000 ----- CPU = 5236.4088 (sec) ---------------- +TotEng = -3273.7369 KinEng = 673.6504 Temp = 312.1488 +PotEng = -3947.3873 E_bond = 0.1322 E_angle = 1.1261 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7961 +E_coul = 27033.6236 E_long = -31744.0653 Press = 101.1181 +Volume = 11116.1673 +---------------- Step 965000 ----- CPU = 5263.5652 (sec) ---------------- +TotEng = -3278.4573 KinEng = 665.3392 Temp = 308.2977 +PotEng = -3943.7965 E_bond = 0.1774 E_angle = 0.4223 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.1441 +E_coul = 27089.7817 E_long = -31742.3221 Press = -346.5965 +Volume = 10830.5274 +---------------- Step 970000 ----- CPU = 5290.7919 (sec) ---------------- +TotEng = -3273.3544 KinEng = 653.4200 Temp = 302.7747 +PotEng = -3926.7743 E_bond = 0.4536 E_angle = 0.3847 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.6165 +E_coul = 27046.8323 E_long = -31739.0614 Press = 430.5572 +Volume = 11094.3368 +---------------- Step 975000 ----- CPU = 5318.7925 (sec) ---------------- +TotEng = -3315.6810 KinEng = 644.4296 Temp = 298.6088 +PotEng = -3960.1107 E_bond = 0.1266 E_angle = 0.8017 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.9678 +E_coul = 27086.4523 E_long = -31739.4590 Press = -1078.8788 +Volume = 11209.0116 +---------------- Step 980000 ----- CPU = 5345.8541 (sec) ---------------- +TotEng = -3255.4620 KinEng = 659.8633 Temp = 305.7603 +PotEng = -3915.3253 E_bond = 0.1699 E_angle = 0.5964 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.8763 +E_coul = 27047.9943 E_long = -31735.9620 Press = 812.8172 +Volume = 11000.6526 +---------------- Step 985000 ----- CPU = 5373.3981 (sec) ---------------- +TotEng = -3312.4679 KinEng = 632.7695 Temp = 293.2059 +PotEng = -3945.2374 E_bond = 0.1912 E_angle = 0.4814 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2822 +E_coul = 27056.4255 E_long = -31741.6178 Press = -31.5720 +Volume = 11023.7375 +---------------- Step 990000 ----- CPU = 5400.4995 (sec) ---------------- +TotEng = -3298.8541 KinEng = 650.3788 Temp = 301.3655 +PotEng = -3949.2328 E_bond = 0.1777 E_angle = 0.6989 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7216 +E_coul = 27059.9555 E_long = -31741.7866 Press = -32.8818 +Volume = 10833.4547 +---------------- Step 995000 ----- CPU = 5428.0063 (sec) ---------------- +TotEng = -3351.0410 KinEng = 604.9959 Temp = 280.3364 +PotEng = -3956.0369 E_bond = 0.0583 E_angle = 0.8934 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.8203 +E_coul = 26966.5003 E_long = -31740.3092 Press = 1080.0433 +Volume = 10978.3113 +adapt lambda = 0.5 q1 = -0.12 q2 = 0.03 +---------------- Step 1000000 ----- CPU = 5455.5091 (sec) ---------------- +TotEng = -3267.2967 KinEng = 637.5862 Temp = 295.4378 +PotEng = -3904.8830 E_bond = 0.0683 E_angle = 1.4121 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.6050 +E_coul = 27063.9425 E_long = -31740.9109 Press = 1212.8290 +Volume = 10800.2400 +---------------- Step 1005000 ----- CPU = 5481.0562 (sec) ---------------- +TotEng = -3322.1844 KinEng = 626.3674 Temp = 290.2393 +PotEng = -3948.5518 E_bond = 0.1063 E_angle = 1.1263 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6549 +E_coul = 27039.5581 E_long = -31740.9975 Press = 206.3080 +Volume = 10830.9183 +---------------- Step 1010000 ----- CPU = 5506.4677 (sec) ---------------- +TotEng = -3370.2804 KinEng = 631.3204 Temp = 292.5344 +PotEng = -4001.6008 E_bond = 0.0843 E_angle = 0.5640 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6360 +E_coul = 26969.7720 E_long = -31741.6571 Press = 508.5073 +Volume = 10664.8108 +---------------- Step 1015000 ----- CPU = 5532.0356 (sec) ---------------- +TotEng = -3366.8562 KinEng = 611.9034 Temp = 283.5372 +PotEng = -3978.7596 E_bond = 0.0302 E_angle = 0.7616 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9139 +E_coul = 27033.1023 E_long = -31743.5676 Press = -412.6724 +Volume = 10910.5627 +---------------- Step 1020000 ----- CPU = 5557.1935 (sec) ---------------- +TotEng = -3285.9448 KinEng = 634.2132 Temp = 293.8748 +PotEng = -3920.1580 E_bond = 0.0508 E_angle = 0.5800 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6558 +E_coul = 27072.4057 E_long = -31737.8503 Press = 20.9808 +Volume = 11057.5762 +---------------- Step 1025000 ----- CPU = 5584.5175 (sec) ---------------- +TotEng = -3186.1889 KinEng = 674.0487 Temp = 312.3334 +PotEng = -3860.2376 E_bond = 0.1214 E_angle = 0.7082 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.1706 +E_coul = 27198.9424 E_long = -31741.1801 Press = -451.8001 +Volume = 10978.9259 +---------------- Step 1030000 ----- CPU = 5612.4199 (sec) ---------------- +TotEng = -3268.8005 KinEng = 649.0254 Temp = 300.7384 +PotEng = -3917.8259 E_bond = 0.5977 E_angle = 0.4121 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 654.1532 +E_coul = 27167.7607 E_long = -31740.7496 Press = -1833.5028 +Volume = 11118.4610 +---------------- Step 1035000 ----- CPU = 5639.8240 (sec) ---------------- +TotEng = -3300.5995 KinEng = 655.2452 Temp = 303.6204 +PotEng = -3955.8447 E_bond = 0.3363 E_angle = 0.6628 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.2531 +E_coul = 27015.4541 E_long = -31743.5509 Press = 777.5998 +Volume = 10836.3682 +---------------- Step 1040000 ----- CPU = 5666.6598 (sec) ---------------- +TotEng = -3293.7881 KinEng = 673.5089 Temp = 312.0833 +PotEng = -3967.2970 E_bond = 0.1746 E_angle = 1.0130 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.3940 +E_coul = 27004.5633 E_long = -31742.4420 Press = 443.0995 +Volume = 10997.7371 +---------------- Step 1045000 ----- CPU = 5693.9374 (sec) ---------------- +TotEng = -3304.4609 KinEng = 621.4099 Temp = 287.9422 +PotEng = -3925.8708 E_bond = 0.1266 E_angle = 0.5168 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.0873 +E_coul = 27096.6398 E_long = -31743.2413 Press = 76.7601 +Volume = 10767.3489 +---------------- Step 1050000 ----- CPU = 5721.0553 (sec) ---------------- +TotEng = -3273.2837 KinEng = 649.3820 Temp = 300.9036 +PotEng = -3922.6658 E_bond = 0.3487 E_angle = 0.9861 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5268 +E_coul = 27063.8316 E_long = -31741.3590 Press = 335.3202 +Volume = 11052.8736 +---------------- Step 1055000 ----- CPU = 5748.2606 (sec) ---------------- +TotEng = -3265.1778 KinEng = 670.5065 Temp = 310.6920 +PotEng = -3935.6843 E_bond = 0.2427 E_angle = 0.5018 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.9939 +E_coul = 27049.9142 E_long = -31740.3369 Press = 155.6322 +Volume = 11144.4910 +---------------- Step 1060000 ----- CPU = 5775.4142 (sec) ---------------- +TotEng = -3285.2004 KinEng = 657.1456 Temp = 304.5010 +PotEng = -3942.3460 E_bond = 0.1359 E_angle = 0.5374 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5544 +E_coul = 27013.0758 E_long = -31738.6496 Press = 402.9728 +Volume = 11263.2694 +---------------- Step 1065000 ----- CPU = 5802.4928 (sec) ---------------- +TotEng = -3379.7331 KinEng = 658.2947 Temp = 305.0335 +PotEng = -4038.0278 E_bond = 0.1046 E_angle = 0.2559 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.4067 +E_coul = 26899.3146 E_long = -31744.1097 Press = 637.5809 +Volume = 10798.2448 +---------------- Step 1070000 ----- CPU = 5829.8846 (sec) ---------------- +TotEng = -3296.0396 KinEng = 670.5093 Temp = 310.6933 +PotEng = -3966.5488 E_bond = 0.2977 E_angle = 0.9656 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0703 +E_coul = 27040.7517 E_long = -31739.6341 Press = -526.4707 +Volume = 11070.4270 +---------------- Step 1075000 ----- CPU = 5857.3605 (sec) ---------------- +TotEng = -3355.2177 KinEng = 599.4380 Temp = 277.7611 +PotEng = -3954.6557 E_bond = 0.4287 E_angle = 0.6691 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.7657 +E_coul = 27043.7208 E_long = -31743.2400 Press = -173.4126 +Volume = 11019.2773 +---------------- Step 1080000 ----- CPU = 5884.9808 (sec) ---------------- +TotEng = -3327.6229 KinEng = 631.7655 Temp = 292.7407 +PotEng = -3959.3884 E_bond = 0.1907 E_angle = 2.3481 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5682 +E_coul = 27053.3349 E_long = -31739.8302 Press = -644.7825 +Volume = 11018.0184 +---------------- Step 1085000 ----- CPU = 5912.7604 (sec) ---------------- +TotEng = -3227.3108 KinEng = 697.1573 Temp = 323.0412 +PotEng = -3924.4681 E_bond = 0.2009 E_angle = 1.5920 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.8742 +E_coul = 27033.6727 E_long = -31736.8079 Press = 1058.2920 +Volume = 10853.7950 +---------------- Step 1090000 ----- CPU = 5940.5714 (sec) ---------------- +TotEng = -3254.0016 KinEng = 623.7545 Temp = 289.0286 +PotEng = -3877.7561 E_bond = 1.1373 E_angle = 0.6034 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6468 +E_coul = 27129.3564 E_long = -31740.4999 Press = 908.2142 +Volume = 10816.0822 +---------------- Step 1095000 ----- CPU = 5967.7545 (sec) ---------------- +TotEng = -3297.6367 KinEng = 623.5207 Temp = 288.9203 +PotEng = -3921.1574 E_bond = 0.5085 E_angle = 1.6807 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4191 +E_coul = 27074.4517 E_long = -31740.2173 Press = 558.1540 +Volume = 10810.2556 +adapt lambda = 0.55 q1 = -0.132 q2 = 0.033 +---------------- Step 1100000 ----- CPU = 5995.3082 (sec) ---------------- +TotEng = -3355.3562 KinEng = 645.5019 Temp = 299.1057 +PotEng = -4000.8580 E_bond = 0.1698 E_angle = 2.4500 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.9808 +E_coul = 26974.3007 E_long = -31739.7593 Press = -109.5388 +Volume = 11042.7570 +---------------- Step 1105000 ----- CPU = 6020.1081 (sec) ---------------- +TotEng = -3262.4145 KinEng = 645.3295 Temp = 299.0258 +PotEng = -3907.7440 E_bond = 0.5359 E_angle = 1.3724 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6884 +E_coul = 27125.8179 E_long = -31738.1586 Press = -883.3875 +Volume = 11258.5015 +---------------- Step 1110000 ----- CPU = 6045.4347 (sec) ---------------- +TotEng = -3302.9750 KinEng = 648.5689 Temp = 300.5268 +PotEng = -3951.5439 E_bond = 0.8309 E_angle = 1.3370 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8344 +E_coul = 27022.5230 E_long = -31739.0693 Press = 289.7278 +Volume = 11136.8494 +---------------- Step 1115000 ----- CPU = 6071.0658 (sec) ---------------- +TotEng = -3323.3904 KinEng = 614.4193 Temp = 284.7030 +PotEng = -3937.8098 E_bond = 0.1780 E_angle = 1.4057 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.0862 +E_coul = 27017.7256 E_long = -31740.2052 Press = 584.8691 +Volume = 10981.9968 +---------------- Step 1120000 ----- CPU = 6096.6461 (sec) ---------------- +TotEng = -3291.2761 KinEng = 618.9428 Temp = 286.7990 +PotEng = -3910.2188 E_bond = 0.1754 E_angle = 1.6738 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.7109 +E_coul = 27114.2288 E_long = -31740.0077 Press = -479.1337 +Volume = 10996.7324 +---------------- Step 1125000 ----- CPU = 6124.1712 (sec) ---------------- +TotEng = -3297.9798 KinEng = 663.9065 Temp = 307.6338 +PotEng = -3961.8863 E_bond = 0.3787 E_angle = 1.7815 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.9881 +E_coul = 27048.2562 E_long = -31740.2908 Press = 29.2145 +Volume = 10771.5306 +---------------- Step 1130000 ----- CPU = 6151.6567 (sec) ---------------- +TotEng = -3268.7290 KinEng = 676.8439 Temp = 313.6286 +PotEng = -3945.5729 E_bond = 0.1888 E_angle = 2.1936 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.8594 +E_coul = 27033.9263 E_long = -31739.7410 Press = 628.5524 +Volume = 10901.6875 +---------------- Step 1135000 ----- CPU = 6178.9897 (sec) ---------------- +TotEng = -3278.6233 KinEng = 644.8018 Temp = 298.7813 +PotEng = -3923.4251 E_bond = 0.1835 E_angle = 0.6428 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1133 +E_coul = 27102.0400 E_long = -31742.4046 Press = -43.4820 +Volume = 10920.8013 +---------------- Step 1140000 ----- CPU = 6206.8609 (sec) ---------------- +TotEng = -3255.9464 KinEng = 675.5738 Temp = 313.0401 +PotEng = -3931.5202 E_bond = 0.6534 E_angle = 1.0380 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4261 +E_coul = 27102.3728 E_long = -31739.0104 Press = -853.7495 +Volume = 11334.3397 +---------------- Step 1145000 ----- CPU = 6234.0785 (sec) ---------------- +TotEng = -3333.4441 KinEng = 655.8162 Temp = 303.8850 +PotEng = -3989.2603 E_bond = 0.3946 E_angle = 1.3952 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5725 +E_coul = 26976.8198 E_long = -31742.4423 Press = 299.5127 +Volume = 11030.5154 +---------------- Step 1150000 ----- CPU = 6260.9185 (sec) ---------------- +TotEng = -3266.7227 KinEng = 671.3487 Temp = 311.0823 +PotEng = -3938.0713 E_bond = 0.0089 E_angle = 1.7548 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2962 +E_coul = 27046.1581 E_long = -31741.2893 Press = 350.4820 +Volume = 11004.8704 +---------------- Step 1155000 ----- CPU = 6288.2070 (sec) ---------------- +TotEng = -3349.0587 KinEng = 640.8130 Temp = 296.9330 +PotEng = -3989.8717 E_bond = 0.2771 E_angle = 0.3724 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0207 +E_coul = 27018.5002 E_long = -31739.0422 Press = -490.3503 +Volume = 10990.6739 +---------------- Step 1160000 ----- CPU = 6315.5468 (sec) ---------------- +TotEng = -3292.4634 KinEng = 665.8045 Temp = 308.5133 +PotEng = -3958.2679 E_bond = 0.7057 E_angle = 1.0128 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2367 +E_coul = 27041.4203 E_long = -31740.6435 Press = 147.7936 +Volume = 10889.1991 +---------------- Step 1165000 ----- CPU = 6343.1233 (sec) ---------------- +TotEng = -3264.6487 KinEng = 661.5842 Temp = 306.5577 +PotEng = -3926.2329 E_bond = 0.0696 E_angle = 0.9280 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.5204 +E_coul = 27081.8202 E_long = -31741.5711 Press = 213.3478 +Volume = 10912.5921 +---------------- Step 1170000 ----- CPU = 6370.4315 (sec) ---------------- +TotEng = -3271.1103 KinEng = 647.0333 Temp = 299.8153 +PotEng = -3918.1436 E_bond = 0.3726 E_angle = 0.3383 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.4046 +E_coul = 27142.1745 E_long = -31742.4336 Press = -732.2940 +Volume = 10961.8772 +---------------- Step 1175000 ----- CPU = 6397.0964 (sec) ---------------- +TotEng = -3276.8463 KinEng = 679.2931 Temp = 314.7635 +PotEng = -3956.1394 E_bond = 0.2694 E_angle = 0.4922 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5563 +E_coul = 27084.9777 E_long = -31743.4350 Press = -837.9587 +Volume = 11114.8374 +---------------- Step 1180000 ----- CPU = 6423.7454 (sec) ---------------- +TotEng = -3283.0027 KinEng = 641.0166 Temp = 297.0273 +PotEng = -3924.0193 E_bond = 0.0155 E_angle = 1.6496 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6535 +E_coul = 27110.0369 E_long = -31738.3748 Press = -749.1566 +Volume = 11230.4745 +---------------- Step 1185000 ----- CPU = 6450.4104 (sec) ---------------- +TotEng = -3258.6016 KinEng = 689.6511 Temp = 319.5630 +PotEng = -3948.2527 E_bond = 0.2917 E_angle = 0.5093 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4661 +E_coul = 27025.6266 E_long = -31743.1464 Press = 443.1918 +Volume = 10992.3074 +---------------- Step 1190000 ----- CPU = 6477.0307 (sec) ---------------- +TotEng = -3329.5598 KinEng = 649.3858 Temp = 300.9054 +PotEng = -3978.9456 E_bond = 0.2473 E_angle = 2.5279 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8340 +E_coul = 27009.1738 E_long = -31739.7286 Press = -359.5583 +Volume = 11242.5436 +---------------- Step 1195000 ----- CPU = 6504.1603 (sec) ---------------- +TotEng = -3291.8085 KinEng = 689.0308 Temp = 319.2756 +PotEng = -3980.8393 E_bond = 0.1927 E_angle = 2.1268 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.3796 +E_coul = 26957.9750 E_long = -31740.5133 Press = 912.1444 +Volume = 10980.7288 +adapt lambda = 0.6 q1 = -0.144 q2 = 0.036 +---------------- Step 1200000 ----- CPU = 6532.1322 (sec) ---------------- +TotEng = -3340.0813 KinEng = 651.1782 Temp = 301.7359 +PotEng = -3991.2595 E_bond = 0.0610 E_angle = 0.8759 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.8447 +E_coul = 26946.0749 E_long = -31741.1159 Press = 669.6526 +Volume = 11097.8786 +---------------- Step 1205000 ----- CPU = 6557.6493 (sec) ---------------- +TotEng = -3332.4495 KinEng = 651.0410 Temp = 301.6723 +PotEng = -3983.4905 E_bond = 0.4455 E_angle = 1.1936 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.4299 +E_coul = 26993.6187 E_long = -31742.1781 Press = -82.3029 +Volume = 10933.4293 +---------------- Step 1210000 ----- CPU = 6582.8397 (sec) ---------------- +TotEng = -3366.7074 KinEng = 627.9388 Temp = 290.9675 +PotEng = -3994.6463 E_bond = 0.4592 E_angle = 1.3608 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5754 +E_coul = 26986.8920 E_long = -31743.9336 Press = 319.8718 +Volume = 10872.3084 +---------------- Step 1215000 ----- CPU = 6608.1520 (sec) ---------------- +TotEng = -3348.5612 KinEng = 630.6632 Temp = 292.2299 +PotEng = -3979.2245 E_bond = 0.0912 E_angle = 0.9799 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4426 +E_coul = 27031.9707 E_long = -31743.7090 Press = -901.7494 +Volume = 11192.4103 +---------------- Step 1220000 ----- CPU = 6633.4809 (sec) ---------------- +TotEng = -3326.4476 KinEng = 642.4740 Temp = 297.7026 +PotEng = -3968.9216 E_bond = 0.6497 E_angle = 1.2762 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1579 +E_coul = 27040.8864 E_long = -31741.8918 Press = -414.1583 +Volume = 11011.7590 +---------------- Step 1225000 ----- CPU = 6660.3728 (sec) ---------------- +TotEng = -3313.4410 KinEng = 637.1978 Temp = 295.2578 +PotEng = -3950.6389 E_bond = 0.1380 E_angle = 1.6805 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1282 +E_coul = 27048.9013 E_long = -31740.4869 Press = -640.1059 +Volume = 11387.1322 +---------------- Step 1230000 ----- CPU = 6687.6387 (sec) ---------------- +TotEng = -3341.9089 KinEng = 646.1536 Temp = 299.4077 +PotEng = -3988.0625 E_bond = 0.1589 E_angle = 1.4546 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3037 +E_coul = 26984.5350 E_long = -31742.5146 Press = 158.0704 +Volume = 11083.8826 +---------------- Step 1235000 ----- CPU = 6715.0726 (sec) ---------------- +TotEng = -3320.9957 KinEng = 658.7408 Temp = 305.2402 +PotEng = -3979.7365 E_bond = 0.2131 E_angle = 1.0962 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1157 +E_coul = 26987.1061 E_long = -31739.2675 Press = 251.7259 +Volume = 11075.6234 +---------------- Step 1240000 ----- CPU = 6742.0648 (sec) ---------------- +TotEng = -3272.6823 KinEng = 648.9115 Temp = 300.6856 +PotEng = -3921.5938 E_bond = 0.1256 E_angle = 1.3533 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1112 +E_coul = 27083.9984 E_long = -31741.1823 Press = 23.2190 +Volume = 11080.3345 +---------------- Step 1245000 ----- CPU = 6769.3455 (sec) ---------------- +TotEng = -3325.8414 KinEng = 616.3810 Temp = 285.6120 +PotEng = -3942.2224 E_bond = 0.1924 E_angle = 2.0046 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.6314 +E_coul = 26991.9598 E_long = -31742.0105 Press = 1459.0501 +Volume = 10851.3297 +---------------- Step 1250000 ----- CPU = 6796.8464 (sec) ---------------- +TotEng = -3270.9883 KinEng = 679.7603 Temp = 314.9800 +PotEng = -3950.7486 E_bond = 0.4275 E_angle = 0.8154 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8884 +E_coul = 27052.4303 E_long = -31740.3102 Press = -113.4267 +Volume = 11096.7711 +---------------- Step 1255000 ----- CPU = 6824.5157 (sec) ---------------- +TotEng = -3317.5900 KinEng = 646.1773 Temp = 299.4186 +PotEng = -3963.7673 E_bond = 0.2347 E_angle = 1.8932 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.0596 +E_coul = 26970.1727 E_long = -31740.1274 Press = 597.8603 +Volume = 11215.0282 +---------------- Step 1260000 ----- CPU = 6851.6446 (sec) ---------------- +TotEng = -3328.3876 KinEng = 639.6225 Temp = 296.3813 +PotEng = -3968.0101 E_bond = 0.4655 E_angle = 2.0773 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.0611 +E_coul = 27016.3441 E_long = -31738.9580 Press = 317.0501 +Volume = 10974.9001 +---------------- Step 1265000 ----- CPU = 6878.4535 (sec) ---------------- +TotEng = -3229.3986 KinEng = 673.1428 Temp = 311.9136 +PotEng = -3902.5414 E_bond = 0.5949 E_angle = 1.0042 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2829 +E_coul = 27073.9794 E_long = -31741.4029 Press = 661.4470 +Volume = 10975.1707 +---------------- Step 1270000 ----- CPU = 6906.1090 (sec) ---------------- +TotEng = -3356.8835 KinEng = 642.7307 Temp = 297.8216 +PotEng = -3999.6141 E_bond = 0.2573 E_angle = 2.3329 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.3600 +E_coul = 27004.8076 E_long = -31745.3720 Press = -168.2214 +Volume = 10813.7198 +---------------- Step 1275000 ----- CPU = 6933.3259 (sec) ---------------- +TotEng = -3281.3893 KinEng = 639.3542 Temp = 296.2570 +PotEng = -3920.7436 E_bond = 0.2269 E_angle = 2.5395 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4750 +E_coul = 27104.6352 E_long = -31740.6202 Press = -533.3218 +Volume = 10989.6413 +---------------- Step 1280000 ----- CPU = 6961.0532 (sec) ---------------- +TotEng = -3334.2023 KinEng = 646.3559 Temp = 299.5014 +PotEng = -3980.5582 E_bond = 0.3829 E_angle = 1.8949 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0273 +E_coul = 27014.3144 E_long = -31742.1777 Press = -150.8644 +Volume = 10953.2265 +---------------- Step 1285000 ----- CPU = 6988.4812 (sec) ---------------- +TotEng = -3291.0439 KinEng = 682.5176 Temp = 316.2576 +PotEng = -3973.5615 E_bond = 0.5953 E_angle = 1.4313 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4588 +E_coul = 26982.4908 E_long = -31740.5377 Press = 539.4951 +Volume = 11085.1183 +---------------- Step 1290000 ----- CPU = 7015.2535 (sec) ---------------- +TotEng = -3251.8250 KinEng = 675.2891 Temp = 312.9081 +PotEng = -3927.1141 E_bond = 0.7790 E_angle = 1.2937 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5115 +E_coul = 27064.0975 E_long = -31740.7958 Press = 296.1572 +Volume = 11114.1048 +---------------- Step 1295000 ----- CPU = 7042.4952 (sec) ---------------- +TotEng = -3353.9002 KinEng = 642.3720 Temp = 297.6554 +PotEng = -3996.2721 E_bond = 0.8201 E_angle = 0.7600 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.9011 +E_coul = 26985.0693 E_long = -31742.8226 Press = -155.4115 +Volume = 10922.5982 +adapt lambda = 0.65 q1 = -0.156 q2 = 0.039 +---------------- Step 1300000 ----- CPU = 7069.5776 (sec) ---------------- +TotEng = -3321.4253 KinEng = 616.1819 Temp = 285.5197 +PotEng = -3937.6072 E_bond = 0.7222 E_angle = 0.9021 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5425 +E_coul = 27048.5340 E_long = -31741.3080 Press = 97.0778 +Volume = 11066.1574 +---------------- Step 1305000 ----- CPU = 7095.4811 (sec) ---------------- +TotEng = -3274.6335 KinEng = 668.3755 Temp = 309.7046 +PotEng = -3943.0090 E_bond = 0.4478 E_angle = 0.4106 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9049 +E_coul = 27053.2858 E_long = -31740.0580 Press = -203.3015 +Volume = 11140.2237 +---------------- Step 1310000 ----- CPU = 7121.3702 (sec) ---------------- +TotEng = -3370.2664 KinEng = 628.2346 Temp = 291.1045 +PotEng = -3998.5010 E_bond = 0.5991 E_angle = 2.0384 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0634 +E_coul = 26963.9064 E_long = -31744.1083 Press = 227.3852 +Volume = 10996.5411 +---------------- Step 1315000 ----- CPU = 7147.0561 (sec) ---------------- +TotEng = -3264.9503 KinEng = 684.6398 Temp = 317.2410 +PotEng = -3949.5901 E_bond = 0.5734 E_angle = 0.5974 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5418 +E_coul = 27047.0065 E_long = -31740.3091 Press = -53.8572 +Volume = 11116.2122 +---------------- Step 1320000 ----- CPU = 7173.1664 (sec) ---------------- +TotEng = -3325.3337 KinEng = 636.7933 Temp = 295.0704 +PotEng = -3962.1270 E_bond = 0.2803 E_angle = 2.0851 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.8307 +E_coul = 27025.5524 E_long = -31741.8756 Press = -195.2843 +Volume = 11173.1478 +---------------- Step 1325000 ----- CPU = 7200.6221 (sec) ---------------- +TotEng = -3300.4001 KinEng = 639.7867 Temp = 296.4574 +PotEng = -3940.1868 E_bond = 0.2963 E_angle = 1.8925 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5225 +E_coul = 27082.1558 E_long = -31742.0539 Press = 50.2610 +Volume = 10786.1861 +---------------- Step 1330000 ----- CPU = 7228.1513 (sec) ---------------- +TotEng = -3384.0093 KinEng = 621.2372 Temp = 287.8622 +PotEng = -4005.2465 E_bond = 0.8196 E_angle = 1.5734 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.0943 +E_coul = 27042.6773 E_long = -31742.4111 Press = -1875.4813 +Volume = 11274.2162 +---------------- Step 1335000 ----- CPU = 7255.2839 (sec) ---------------- +TotEng = -3379.5408 KinEng = 620.2135 Temp = 287.3878 +PotEng = -3999.7543 E_bond = 0.7096 E_angle = 1.2435 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8161 +E_coul = 26991.7451 E_long = -31742.2687 Press = -385.1466 +Volume = 11005.2815 +---------------- Step 1340000 ----- CPU = 7282.7850 (sec) ---------------- +TotEng = -3342.6837 KinEng = 615.6947 Temp = 285.2940 +PotEng = -3958.3785 E_bond = 1.3046 E_angle = 0.2929 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.7517 +E_coul = 27103.2124 E_long = -31740.9400 Press = -1508.7013 +Volume = 11084.7566 +---------------- Step 1345000 ----- CPU = 7310.2420 (sec) ---------------- +TotEng = -3254.9318 KinEng = 641.8017 Temp = 297.3911 +PotEng = -3896.7335 E_bond = 0.4114 E_angle = 1.3944 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.5930 +E_coul = 27113.6942 E_long = -31740.8265 Press = 85.3338 +Volume = 11105.3733 +---------------- Step 1350000 ----- CPU = 7337.9602 (sec) ---------------- +TotEng = -3353.8719 KinEng = 623.4506 Temp = 288.8878 +PotEng = -3977.3225 E_bond = 0.3949 E_angle = 2.2115 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6491 +E_coul = 26981.3783 E_long = -31738.9563 Press = 393.6827 +Volume = 10803.9330 +---------------- Step 1355000 ----- CPU = 7365.7517 (sec) ---------------- +TotEng = -3325.7905 KinEng = 644.2732 Temp = 298.5363 +PotEng = -3970.0637 E_bond = 1.1333 E_angle = 0.9280 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7748 +E_coul = 27005.6327 E_long = -31740.5324 Press = 189.4937 +Volume = 10958.5523 +---------------- Step 1360000 ----- CPU = 7393.1114 (sec) ---------------- +TotEng = -3217.7528 KinEng = 665.2754 Temp = 308.2681 +PotEng = -3883.0283 E_bond = 0.2456 E_angle = 2.5143 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8235 +E_coul = 27074.7950 E_long = -31741.4068 Press = 1267.1332 +Volume = 11096.0444 +---------------- Step 1365000 ----- CPU = 7421.4876 (sec) ---------------- +TotEng = -3309.0672 KinEng = 657.0867 Temp = 304.4737 +PotEng = -3966.1539 E_bond = 1.0764 E_angle = 2.5280 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1531 +E_coul = 27026.3574 E_long = -31743.2688 Press = 260.0508 +Volume = 10885.6848 +---------------- Step 1370000 ----- CPU = 7448.9055 (sec) ---------------- +TotEng = -3275.1721 KinEng = 633.6952 Temp = 293.6348 +PotEng = -3908.8673 E_bond = 0.6948 E_angle = 1.8737 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.2418 +E_coul = 27136.3623 E_long = -31741.0399 Press = -744.9744 +Volume = 11058.0309 +---------------- Step 1375000 ----- CPU = 7476.8787 (sec) ---------------- +TotEng = -3288.6133 KinEng = 674.6234 Temp = 312.5997 +PotEng = -3963.2367 E_bond = 0.3221 E_angle = 1.3543 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2978 +E_coul = 27022.4542 E_long = -31742.6652 Press = 414.0321 +Volume = 10907.3052 +---------------- Step 1380000 ----- CPU = 7504.7890 (sec) ---------------- +TotEng = -3300.0933 KinEng = 657.6485 Temp = 304.7340 +PotEng = -3957.7418 E_bond = 1.2502 E_angle = 2.1792 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7074 +E_coul = 27019.1938 E_long = -31743.0723 Press = 496.9406 +Volume = 10814.6858 +---------------- Step 1385000 ----- CPU = 7531.7434 (sec) ---------------- +TotEng = -3319.5000 KinEng = 635.0022 Temp = 294.2404 +PotEng = -3954.5022 E_bond = 0.5196 E_angle = 1.3701 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.0025 +E_coul = 27062.0784 E_long = -31743.4728 Press = -308.8739 +Volume = 11112.3503 +---------------- Step 1390000 ----- CPU = 7559.1348 (sec) ---------------- +TotEng = -3318.3020 KinEng = 643.8400 Temp = 298.3356 +PotEng = -3962.1420 E_bond = 1.1680 E_angle = 1.1490 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4492 +E_coul = 27054.9531 E_long = -31740.8614 Press = -473.0017 +Volume = 10942.5218 +---------------- Step 1395000 ----- CPU = 7586.5811 (sec) ---------------- +TotEng = -3239.3674 KinEng = 643.7258 Temp = 298.2827 +PotEng = -3883.0932 E_bond = 0.2258 E_angle = 1.4860 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.9650 +E_coul = 27175.4138 E_long = -31741.1838 Press = -839.8894 +Volume = 11113.0638 +adapt lambda = 0.7 q1 = -0.168 q2 = 0.042 +---------------- Step 1400000 ----- CPU = 7613.7431 (sec) ---------------- +TotEng = -3337.7955 KinEng = 637.1956 Temp = 295.2568 +PotEng = -3974.9912 E_bond = 0.8375 E_angle = 1.7703 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.1046 +E_coul = 26993.2408 E_long = -31740.9443 Press = 349.6955 +Volume = 10980.2158 +---------------- Step 1405000 ----- CPU = 7639.9649 (sec) ---------------- +TotEng = -3295.4581 KinEng = 641.5477 Temp = 297.2734 +PotEng = -3937.0059 E_bond = 1.0666 E_angle = 0.9415 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1260 +E_coul = 27069.7397 E_long = -31742.8797 Press = 372.2692 +Volume = 10779.2018 +---------------- Step 1410000 ----- CPU = 7666.0652 (sec) ---------------- +TotEng = -3262.0895 KinEng = 653.9556 Temp = 303.0229 +PotEng = -3916.0451 E_bond = 0.5347 E_angle = 1.5145 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.7181 +E_coul = 27094.0218 E_long = -31740.8342 Press = -258.1934 +Volume = 11108.8752 +---------------- Step 1415000 ----- CPU = 7691.9044 (sec) ---------------- +TotEng = -3246.9479 KinEng = 666.6781 Temp = 308.9181 +PotEng = -3913.6260 E_bond = 0.6594 E_angle = 2.6786 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0275 +E_coul = 27107.2779 E_long = -31741.2694 Press = -10.4779 +Volume = 10979.6389 +---------------- Step 1420000 ----- CPU = 7718.3640 (sec) ---------------- +TotEng = -3272.3248 KinEng = 686.1649 Temp = 317.9477 +PotEng = -3958.4898 E_bond = 0.9351 E_angle = 1.2596 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2028 +E_coul = 27017.2667 E_long = -31743.1540 Press = 417.9996 +Volume = 11046.4489 +---------------- Step 1425000 ----- CPU = 7746.2967 (sec) ---------------- +TotEng = -3325.6657 KinEng = 624.9324 Temp = 289.5744 +PotEng = -3950.5981 E_bond = 0.2500 E_angle = 1.8376 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3781 +E_coul = 27054.8231 E_long = -31742.8868 Press = 428.9249 +Volume = 10659.0913 +---------------- Step 1430000 ----- CPU = 7773.6047 (sec) ---------------- +TotEng = -3258.6240 KinEng = 670.8535 Temp = 310.8528 +PotEng = -3929.4775 E_bond = 0.5970 E_angle = 0.9294 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1838 +E_coul = 27078.8052 E_long = -31740.9930 Press = -293.1907 +Volume = 11318.5857 +---------------- Step 1435000 ----- CPU = 7801.1324 (sec) ---------------- +TotEng = -3342.8828 KinEng = 614.9354 Temp = 284.9421 +PotEng = -3957.8181 E_bond = 0.8371 E_angle = 0.6746 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8162 +E_coul = 27053.6670 E_long = -31743.8130 Press = 418.5909 +Volume = 10642.6422 +---------------- Step 1440000 ----- CPU = 7828.9273 (sec) ---------------- +TotEng = -3259.5780 KinEng = 633.6444 Temp = 293.6113 +PotEng = -3893.2224 E_bond = 1.8787 E_angle = 0.7920 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9942 +E_coul = 27134.2148 E_long = -31743.1021 Press = -33.5964 +Volume = 11150.5285 +---------------- Step 1445000 ----- CPU = 7856.7135 (sec) ---------------- +TotEng = -3318.8487 KinEng = 656.4507 Temp = 304.1790 +PotEng = -3975.2994 E_bond = 0.5759 E_angle = 0.6426 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3072 +E_coul = 27019.3479 E_long = -31741.1729 Press = -119.3736 +Volume = 11075.0817 +---------------- Step 1450000 ----- CPU = 7884.0803 (sec) ---------------- +TotEng = -3328.2958 KinEng = 659.7781 Temp = 305.7208 +PotEng = -3988.0739 E_bond = 1.2488 E_angle = 2.2241 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2080 +E_coul = 27010.1902 E_long = -31739.9450 Press = -641.6638 +Volume = 11073.6466 +---------------- Step 1455000 ----- CPU = 7911.1412 (sec) ---------------- +TotEng = -3328.6969 KinEng = 653.2047 Temp = 302.6749 +PotEng = -3981.9016 E_bond = 0.7461 E_angle = 1.9842 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7060 +E_coul = 27011.9628 E_long = -31744.3007 Press = -100.6374 +Volume = 10926.9422 +---------------- Step 1460000 ----- CPU = 7938.6505 (sec) ---------------- +TotEng = -3263.7893 KinEng = 631.4495 Temp = 292.5942 +PotEng = -3895.2388 E_bond = 0.4090 E_angle = 1.2068 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5716 +E_coul = 27063.7415 E_long = -31743.1678 Press = 950.0470 +Volume = 11196.3940 +---------------- Step 1465000 ----- CPU = 7965.5022 (sec) ---------------- +TotEng = -3342.7870 KinEng = 625.7111 Temp = 289.9352 +PotEng = -3968.4981 E_bond = 0.7276 E_angle = 1.7130 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1035 +E_coul = 27023.0020 E_long = -31743.0442 Press = 35.5848 +Volume = 10906.6911 +---------------- Step 1470000 ----- CPU = 7992.9626 (sec) ---------------- +TotEng = -3278.4986 KinEng = 630.0354 Temp = 291.9390 +PotEng = -3908.5339 E_bond = 0.7919 E_angle = 1.7751 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.7906 +E_coul = 27084.3975 E_long = -31740.2891 Press = -317.5109 +Volume = 11427.1024 +---------------- Step 1475000 ----- CPU = 8021.1302 (sec) ---------------- +TotEng = -3380.6273 KinEng = 639.3194 Temp = 296.2409 +PotEng = -4019.9467 E_bond = 0.5352 E_angle = 2.7005 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.9826 +E_coul = 26899.6283 E_long = -31738.7933 Press = 447.1146 +Volume = 11230.3227 +---------------- Step 1480000 ----- CPU = 8048.5231 (sec) ---------------- +TotEng = -3414.8441 KinEng = 626.6257 Temp = 290.3590 +PotEng = -4041.4698 E_bond = 0.2896 E_angle = 2.5661 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.4202 +E_coul = 26908.0253 E_long = -31743.7711 Press = 556.1708 +Volume = 10866.7661 +---------------- Step 1485000 ----- CPU = 8075.9378 (sec) ---------------- +TotEng = -3296.4528 KinEng = 658.8590 Temp = 305.2949 +PotEng = -3955.3118 E_bond = 1.3459 E_angle = 0.9571 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.0921 +E_coul = 26990.9891 E_long = -31741.6960 Press = 1448.8294 +Volume = 10806.8348 +---------------- Step 1490000 ----- CPU = 8103.6033 (sec) ---------------- +TotEng = -3283.4419 KinEng = 668.7475 Temp = 309.8770 +PotEng = -3952.1894 E_bond = 1.2833 E_angle = 2.2137 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2051 +E_coul = 27046.5012 E_long = -31742.3927 Press = 628.9855 +Volume = 10718.0288 +---------------- Step 1495000 ----- CPU = 8131.3398 (sec) ---------------- +TotEng = -3249.3485 KinEng = 652.1038 Temp = 302.1648 +PotEng = -3901.4523 E_bond = 0.7830 E_angle = 1.3550 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8364 +E_coul = 27089.7113 E_long = -31742.1380 Press = 130.3557 +Volume = 11122.7210 +adapt lambda = 0.75 q1 = -0.18 q2 = 0.045 +---------------- Step 1500000 ----- CPU = 8158.7206 (sec) ---------------- +TotEng = -3345.1650 KinEng = 632.5554 Temp = 293.1066 +PotEng = -3977.7203 E_bond = 0.5328 E_angle = 1.2104 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8100 +E_coul = 27021.6915 E_long = -31744.9649 Press = 185.6905 +Volume = 10827.0834 +---------------- Step 1505000 ----- CPU = 8184.6527 (sec) ---------------- +TotEng = -3356.8611 KinEng = 638.5133 Temp = 295.8674 +PotEng = -3995.3744 E_bond = 0.3164 E_angle = 1.4629 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.4904 +E_coul = 26994.2269 E_long = -31741.8709 Press = -274.9885 +Volume = 11011.3832 +---------------- Step 1510000 ----- CPU = 8210.3296 (sec) ---------------- +TotEng = -3264.7092 KinEng = 657.5692 Temp = 304.6973 +PotEng = -3922.2784 E_bond = 0.3041 E_angle = 2.4702 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.2806 +E_coul = 27111.5082 E_long = -31742.8414 Press = -187.9682 +Volume = 10927.1372 +---------------- Step 1515000 ----- CPU = 8235.8421 (sec) ---------------- +TotEng = -3339.9994 KinEng = 626.8422 Temp = 290.4593 +PotEng = -3966.8416 E_bond = 0.5534 E_angle = 2.0982 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8584 +E_coul = 27026.1277 E_long = -31740.4793 Press = 100.8718 +Volume = 10840.9880 +---------------- Step 1520000 ----- CPU = 8261.7904 (sec) ---------------- +TotEng = -3272.2512 KinEng = 642.9603 Temp = 297.9280 +PotEng = -3915.2115 E_bond = 1.2007 E_angle = 1.3120 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5660 +E_coul = 27052.8958 E_long = -31743.1859 Press = 823.5532 +Volume = 11016.7914 +---------------- Step 1525000 ----- CPU = 8289.5561 (sec) ---------------- +TotEng = -3321.9500 KinEng = 643.5047 Temp = 298.1802 +PotEng = -3965.4547 E_bond = 0.5927 E_angle = 0.3605 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.0272 +E_coul = 26971.4148 E_long = -31741.8498 Press = 772.5237 +Volume = 11110.3218 +---------------- Step 1530000 ----- CPU = 8317.6469 (sec) ---------------- +TotEng = -3360.6554 KinEng = 636.2195 Temp = 294.8045 +PotEng = -3996.8750 E_bond = 0.7981 E_angle = 0.5705 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.3867 +E_coul = 26980.3214 E_long = -31743.9517 Press = -152.3108 +Volume = 11006.4919 +---------------- Step 1535000 ----- CPU = 8344.7965 (sec) ---------------- +TotEng = -3313.1967 KinEng = 666.6414 Temp = 308.9011 +PotEng = -3979.8381 E_bond = 1.1262 E_angle = 0.9562 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.8698 +E_coul = 27023.3331 E_long = -31742.1234 Press = -408.2659 +Volume = 11068.0187 +---------------- Step 1540000 ----- CPU = 8372.5150 (sec) ---------------- +TotEng = -3237.3802 KinEng = 658.2338 Temp = 305.0052 +PotEng = -3895.6140 E_bond = 0.4659 E_angle = 2.7845 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.5999 +E_coul = 27173.4730 E_long = -31737.9372 Press = -736.6780 +Volume = 10898.2196 +---------------- Step 1545000 ----- CPU = 8400.3663 (sec) ---------------- +TotEng = -3307.2401 KinEng = 623.6958 Temp = 289.0014 +PotEng = -3930.9359 E_bond = 1.3150 E_angle = 1.6111 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5992 +E_coul = 27052.9134 E_long = -31742.3747 Press = 781.1830 +Volume = 10805.5328 +---------------- Step 1550000 ----- CPU = 8427.5006 (sec) ---------------- +TotEng = -3320.8660 KinEng = 638.9799 Temp = 296.0836 +PotEng = -3959.8460 E_bond = 0.6301 E_angle = 2.1943 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7784 +E_coul = 27060.8622 E_long = -31741.3109 Press = -538.9203 +Volume = 10821.1122 +---------------- Step 1555000 ----- CPU = 8454.6598 (sec) ---------------- +TotEng = -3265.6755 KinEng = 664.3541 Temp = 307.8412 +PotEng = -3930.0296 E_bond = 0.4226 E_angle = 1.9918 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.9651 +E_coul = 27084.8721 E_long = -31742.2811 Press = -102.8115 +Volume = 10907.7282 +---------------- Step 1560000 ----- CPU = 8482.0728 (sec) ---------------- +TotEng = -3273.1593 KinEng = 646.0304 Temp = 299.3506 +PotEng = -3919.1897 E_bond = 1.1588 E_angle = 1.1648 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6872 +E_coul = 27078.6705 E_long = -31740.8711 Press = -80.2086 +Volume = 11024.3450 +---------------- Step 1565000 ----- CPU = 8509.7071 (sec) ---------------- +TotEng = -3270.6208 KinEng = 653.2085 Temp = 302.6767 +PotEng = -3923.8292 E_bond = 0.2792 E_angle = 2.7830 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6908 +E_coul = 27037.1409 E_long = -31741.7231 Press = 876.2949 +Volume = 10910.6870 +---------------- Step 1570000 ----- CPU = 8536.8010 (sec) ---------------- +TotEng = -3325.9349 KinEng = 646.3388 Temp = 299.4935 +PotEng = -3972.2736 E_bond = 0.7875 E_angle = 0.5667 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.1741 +E_coul = 26982.3365 E_long = -31743.1385 Press = 425.8262 +Volume = 11124.1749 +---------------- Step 1575000 ----- CPU = 8563.9276 (sec) ---------------- +TotEng = -3311.5706 KinEng = 642.8058 Temp = 297.8564 +PotEng = -3954.3764 E_bond = 0.6817 E_angle = 0.7578 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.0048 +E_coul = 27096.4970 E_long = -31740.3177 Press = -1382.2522 +Volume = 11027.7746 +---------------- Step 1580000 ----- CPU = 8591.4251 (sec) ---------------- +TotEng = -3281.9540 KinEng = 684.2291 Temp = 317.0507 +PotEng = -3966.1831 E_bond = 0.5997 E_angle = 0.7839 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.0730 +E_coul = 27043.3525 E_long = -31738.9923 Press = -779.9540 +Volume = 11213.6112 +---------------- Step 1585000 ----- CPU = 8619.6780 (sec) ---------------- +TotEng = -3242.8287 KinEng = 648.0810 Temp = 300.3008 +PotEng = -3890.9097 E_bond = 0.7124 E_angle = 0.5087 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 662.8121 +E_coul = 27185.8677 E_long = -31740.8105 Press = -1184.0377 +Volume = 11293.3578 +---------------- Step 1590000 ----- CPU = 8647.2071 (sec) ---------------- +TotEng = -3277.3748 KinEng = 666.6508 Temp = 308.9054 +PotEng = -3944.0256 E_bond = 0.1946 E_angle = 0.5970 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9631 +E_coul = 27075.3094 E_long = -31742.0898 Press = -449.0253 +Volume = 11087.0834 +---------------- Step 1595000 ----- CPU = 8674.7155 (sec) ---------------- +TotEng = -3263.4050 KinEng = 649.7336 Temp = 301.0665 +PotEng = -3913.1386 E_bond = 0.8400 E_angle = 2.7077 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.8821 +E_coul = 27100.9041 E_long = -31742.4725 Press = 126.2520 +Volume = 10877.9606 +adapt lambda = 0.8 q1 = -0.192 q2 = 0.048 +---------------- Step 1600000 ----- CPU = 8702.1745 (sec) ---------------- +TotEng = -3250.7396 KinEng = 669.7291 Temp = 310.3318 +PotEng = -3920.4687 E_bond = 0.6962 E_angle = 0.7018 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 650.5556 +E_coul = 27171.2796 E_long = -31743.7019 Press = -1665.9809 +Volume = 11195.9641 +---------------- Step 1605000 ----- CPU = 8728.1059 (sec) ---------------- +TotEng = -3282.0729 KinEng = 666.3034 Temp = 308.7445 +PotEng = -3948.3763 E_bond = 0.2207 E_angle = 0.9340 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0397 +E_coul = 27048.7321 E_long = -31743.3027 Press = 245.5216 +Volume = 10827.5646 +---------------- Step 1610000 ----- CPU = 8754.0132 (sec) ---------------- +TotEng = -3220.3464 KinEng = 688.0942 Temp = 318.8416 +PotEng = -3908.4407 E_bond = 0.6464 E_angle = 1.0090 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5504 +E_coul = 27140.8921 E_long = -31742.5385 Press = -583.0791 +Volume = 11056.1303 +---------------- Step 1615000 ----- CPU = 8780.1919 (sec) ---------------- +TotEng = -3297.6174 KinEng = 656.5300 Temp = 304.2158 +PotEng = -3954.1475 E_bond = 0.8971 E_angle = 0.5458 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6595 +E_coul = 27041.0626 E_long = -31742.3124 Press = 179.0412 +Volume = 10993.8499 +---------------- Step 1620000 ----- CPU = 8805.9566 (sec) ---------------- +TotEng = -3338.7885 KinEng = 607.4102 Temp = 281.4552 +PotEng = -3946.1987 E_bond = 0.9123 E_angle = 2.1515 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5335 +E_coul = 27043.0688 E_long = -31736.8648 Press = -241.5570 +Volume = 11227.9030 +---------------- Step 1625000 ----- CPU = 8832.8488 (sec) ---------------- +TotEng = -3294.0897 KinEng = 624.5277 Temp = 289.3869 +PotEng = -3918.6173 E_bond = 0.2604 E_angle = 2.2712 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7590 +E_coul = 27082.0292 E_long = -31740.9371 Press = -47.3053 +Volume = 11112.4614 +---------------- Step 1630000 ----- CPU = 8861.0426 (sec) ---------------- +TotEng = -3317.2526 KinEng = 642.2928 Temp = 297.6187 +PotEng = -3959.5454 E_bond = 1.7470 E_angle = 1.2989 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7558 +E_coul = 27041.5839 E_long = -31741.9311 Press = -365.1603 +Volume = 11121.2676 +---------------- Step 1635000 ----- CPU = 8888.7190 (sec) ---------------- +TotEng = -3356.6019 KinEng = 642.8444 Temp = 297.8743 +PotEng = -3999.4463 E_bond = 0.2590 E_angle = 1.2884 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.5352 +E_coul = 27051.3760 E_long = -31741.9049 Press = -1660.4330 +Volume = 11119.5193 +---------------- Step 1640000 ----- CPU = 8916.5475 (sec) ---------------- +TotEng = -3274.0205 KinEng = 614.2550 Temp = 284.6268 +PotEng = -3888.2754 E_bond = 0.5851 E_angle = 1.1279 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.7373 +E_coul = 27084.8478 E_long = -31743.5735 Press = 911.0706 +Volume = 11080.2210 +---------------- Step 1645000 ----- CPU = 8944.0001 (sec) ---------------- +TotEng = -3326.1006 KinEng = 656.0583 Temp = 303.9972 +PotEng = -3982.1589 E_bond = 0.7088 E_angle = 0.6643 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3621 +E_coul = 27052.5062 E_long = -31745.4002 Press = -765.8215 +Volume = 10948.6464 +---------------- Step 1650000 ----- CPU = 8971.2351 (sec) ---------------- +TotEng = -3326.9195 KinEng = 640.8257 Temp = 296.9389 +PotEng = -3967.7452 E_bond = 2.1768 E_angle = 0.5854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.2798 +E_coul = 26999.9878 E_long = -31740.7750 Press = 1164.6287 +Volume = 10668.2662 +---------------- Step 1655000 ----- CPU = 8999.2594 (sec) ---------------- +TotEng = -3294.1071 KinEng = 671.5255 Temp = 311.1642 +PotEng = -3965.6326 E_bond = 1.7074 E_angle = 1.7516 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.8796 +E_coul = 27057.2758 E_long = -31742.2470 Press = -703.7251 +Volume = 10975.0455 +---------------- Step 1660000 ----- CPU = 9027.0375 (sec) ---------------- +TotEng = -3283.6380 KinEng = 679.8785 Temp = 315.0347 +PotEng = -3963.5165 E_bond = 0.5767 E_angle = 1.6123 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0242 +E_coul = 27020.3325 E_long = -31742.0622 Press = 459.7210 +Volume = 10962.7621 +---------------- Step 1665000 ----- CPU = 9054.4130 (sec) ---------------- +TotEng = -3376.6616 KinEng = 618.8926 Temp = 286.7758 +PotEng = -3995.5542 E_bond = 2.1128 E_angle = 1.2483 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5957 +E_coul = 27032.5741 E_long = -31742.0851 Press = -1623.8570 +Volume = 11178.8228 +---------------- Step 1670000 ----- CPU = 9081.8358 (sec) ---------------- +TotEng = -3322.2957 KinEng = 627.3250 Temp = 290.6831 +PotEng = -3949.6207 E_bond = 1.0414 E_angle = 2.0675 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.1752 +E_coul = 27096.1217 E_long = -31742.0264 Press = -1104.9030 +Volume = 11131.2431 +---------------- Step 1675000 ----- CPU = 9109.5433 (sec) ---------------- +TotEng = -3386.8801 KinEng = 656.4844 Temp = 304.1946 +PotEng = -4043.3645 E_bond = 0.8850 E_angle = 3.7450 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.4161 +E_coul = 26877.9055 E_long = -31742.3161 Press = 819.2238 +Volume = 10749.2476 +---------------- Step 1680000 ----- CPU = 9136.6909 (sec) ---------------- +TotEng = -3291.9874 KinEng = 670.2096 Temp = 310.5544 +PotEng = -3962.1969 E_bond = 1.2786 E_angle = 1.6475 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1291 +E_coul = 27020.4145 E_long = -31740.6667 Press = -11.7377 +Volume = 11114.0334 +---------------- Step 1685000 ----- CPU = 9163.9512 (sec) ---------------- +TotEng = -3289.1361 KinEng = 643.7646 Temp = 298.3006 +PotEng = -3932.9006 E_bond = 1.7181 E_angle = 3.6054 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0999 +E_coul = 27056.5379 E_long = -31741.8620 Press = 388.2544 +Volume = 10712.9806 +---------------- Step 1690000 ----- CPU = 9191.2235 (sec) ---------------- +TotEng = -3353.9799 KinEng = 638.0864 Temp = 295.6696 +PotEng = -3992.0663 E_bond = 1.1169 E_angle = 2.3642 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3010 +E_coul = 27028.8012 E_long = -31746.6496 Press = -709.9731 +Volume = 10816.0977 +---------------- Step 1695000 ----- CPU = 9220.2629 (sec) ---------------- +TotEng = -3299.5345 KinEng = 641.1494 Temp = 297.0889 +PotEng = -3940.6839 E_bond = 2.5632 E_angle = 1.8462 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.1720 +E_coul = 27081.5186 E_long = -31743.7840 Press = -680.7639 +Volume = 11177.7932 +adapt lambda = 0.85 q1 = -0.204 q2 = 0.051 +---------------- Step 1700000 ----- CPU = 9247.4453 (sec) ---------------- +TotEng = -3344.4979 KinEng = 586.8425 Temp = 271.9247 +PotEng = -3931.3404 E_bond = 2.4986 E_angle = 1.8795 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9996 +E_coul = 27005.2915 E_long = -31743.0095 Press = 1134.7106 +Volume = 11144.1215 +---------------- Step 1705000 ----- CPU = 9272.9179 (sec) ---------------- +TotEng = -3273.0570 KinEng = 630.2335 Temp = 292.0308 +PotEng = -3903.2905 E_bond = 1.3093 E_angle = 3.7181 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3591 +E_coul = 27130.2550 E_long = -31737.9319 Press = -468.9740 +Volume = 11040.7881 +---------------- Step 1710000 ----- CPU = 9298.6768 (sec) ---------------- +TotEng = -3341.6943 KinEng = 651.7198 Temp = 301.9869 +PotEng = -3993.4141 E_bond = 3.2876 E_angle = 1.2335 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.9507 +E_coul = 26956.2686 E_long = -31742.1545 Press = 382.8114 +Volume = 10897.0774 +---------------- Step 1715000 ----- CPU = 9324.3202 (sec) ---------------- +TotEng = -3314.9907 KinEng = 632.0179 Temp = 292.8576 +PotEng = -3947.0086 E_bond = 2.1843 E_angle = 1.0760 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2481 +E_coul = 27083.6446 E_long = -31742.1616 Press = -840.4753 +Volume = 11197.1165 +---------------- Step 1720000 ----- CPU = 9350.0811 (sec) ---------------- +TotEng = -3291.1433 KinEng = 638.3287 Temp = 295.7819 +PotEng = -3929.4720 E_bond = 0.3611 E_angle = 2.6361 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.9819 +E_coul = 27028.7016 E_long = -31740.1527 Press = 1100.0247 +Volume = 10831.9532 +---------------- Step 1725000 ----- CPU = 9377.7019 (sec) ---------------- +TotEng = -3265.3700 KinEng = 644.0159 Temp = 298.4171 +PotEng = -3909.3859 E_bond = 1.0543 E_angle = 2.0693 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2585 +E_coul = 27097.7846 E_long = -31740.5527 Press = 248.2863 +Volume = 10970.8985 +---------------- Step 1730000 ----- CPU = 9404.3579 (sec) ---------------- +TotEng = -3321.6739 KinEng = 650.0304 Temp = 301.2041 +PotEng = -3971.7043 E_bond = 1.1326 E_angle = 0.9370 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6267 +E_coul = 26991.9536 E_long = -31742.3543 Press = 370.9957 +Volume = 11052.4194 +---------------- Step 1735000 ----- CPU = 9431.9990 (sec) ---------------- +TotEng = -3279.8672 KinEng = 658.1066 Temp = 304.9463 +PotEng = -3937.9738 E_bond = 0.6331 E_angle = 2.8110 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0743 +E_coul = 27079.3388 E_long = -31741.8309 Press = 6.1742 +Volume = 10872.5133 +---------------- Step 1740000 ----- CPU = 9459.8451 (sec) ---------------- +TotEng = -3318.6969 KinEng = 612.6673 Temp = 283.8911 +PotEng = -3931.3641 E_bond = 1.1874 E_angle = 2.8012 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.2208 +E_coul = 27014.5620 E_long = -31741.1356 Press = 961.6831 +Volume = 11010.1971 +---------------- Step 1745000 ----- CPU = 9487.1572 (sec) ---------------- +TotEng = -3286.2267 KinEng = 643.8020 Temp = 298.3180 +PotEng = -3930.0287 E_bond = 0.3156 E_angle = 1.2917 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8600 +E_coul = 27084.3277 E_long = -31743.8237 Press = -125.4353 +Volume = 10923.9773 +---------------- Step 1750000 ----- CPU = 9515.5625 (sec) ---------------- +TotEng = -3233.5847 KinEng = 671.0918 Temp = 310.9632 +PotEng = -3904.6765 E_bond = 0.9461 E_angle = 0.5587 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.9153 +E_coul = 27163.9139 E_long = -31742.0105 Press = -830.8400 +Volume = 10740.4021 +---------------- Step 1755000 ----- CPU = 9543.4076 (sec) ---------------- +TotEng = -3361.0623 KinEng = 631.6734 Temp = 292.6980 +PotEng = -3992.7357 E_bond = 0.5241 E_angle = 1.6114 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5886 +E_coul = 26974.7243 E_long = -31743.1841 Press = 740.8877 +Volume = 10694.8199 +---------------- Step 1760000 ----- CPU = 9570.8720 (sec) ---------------- +TotEng = -3262.8649 KinEng = 670.6155 Temp = 310.7426 +PotEng = -3933.4804 E_bond = 0.6504 E_angle = 2.1297 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.7037 +E_coul = 27059.4850 E_long = -31740.4492 Press = 4.1460 +Volume = 11084.2632 +---------------- Step 1765000 ----- CPU = 9598.6363 (sec) ---------------- +TotEng = -3362.1902 KinEng = 630.6838 Temp = 292.2394 +PotEng = -3992.8740 E_bond = 1.7642 E_angle = 0.5810 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.7664 +E_coul = 26998.4100 E_long = -31740.3957 Press = 41.2656 +Volume = 10831.5999 +---------------- Step 1770000 ----- CPU = 9625.9463 (sec) ---------------- +TotEng = -3242.7814 KinEng = 661.5622 Temp = 306.5475 +PotEng = -3904.3437 E_bond = 0.7333 E_angle = 2.0189 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.6969 +E_coul = 27091.4457 E_long = -31741.2385 Press = 270.7477 +Volume = 11088.5169 +---------------- Step 1775000 ----- CPU = 9653.4704 (sec) ---------------- +TotEng = -3361.7576 KinEng = 619.0674 Temp = 286.8567 +PotEng = -3980.8250 E_bond = 2.0874 E_angle = 0.8092 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3002 +E_coul = 26995.3575 E_long = -31742.3793 Press = 367.5126 +Volume = 10839.2946 +---------------- Step 1780000 ----- CPU = 9681.2595 (sec) ---------------- +TotEng = -3343.1413 KinEng = 648.5328 Temp = 300.5101 +PotEng = -3991.6741 E_bond = 1.2073 E_angle = 3.4880 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.7658 +E_coul = 26954.4497 E_long = -31745.5849 Press = 941.5814 +Volume = 10790.8135 +---------------- Step 1785000 ----- CPU = 9709.1289 (sec) ---------------- +TotEng = -3306.5713 KinEng = 620.1236 Temp = 287.3462 +PotEng = -3926.6949 E_bond = 1.0278 E_angle = 2.6185 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2431 +E_coul = 27064.4789 E_long = -31741.0633 Press = -131.3086 +Volume = 11277.2418 +---------------- Step 1790000 ----- CPU = 9736.1426 (sec) ---------------- +TotEng = -3305.3248 KinEng = 620.9530 Temp = 287.7305 +PotEng = -3926.2778 E_bond = 1.1949 E_angle = 2.2597 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.4636 +E_coul = 27133.2054 E_long = -31744.4014 Press = -975.6871 +Volume = 10950.7282 +---------------- Step 1795000 ----- CPU = 9763.6369 (sec) ---------------- +TotEng = -3301.2212 KinEng = 652.6189 Temp = 302.4035 +PotEng = -3953.8401 E_bond = 2.2973 E_angle = 1.0103 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8615 +E_coul = 27024.2921 E_long = -31744.3013 Press = 352.5576 +Volume = 11005.2270 +adapt lambda = 0.9 q1 = -0.216 q2 = 0.054 +---------------- Step 1800000 ----- CPU = 9791.2685 (sec) ---------------- +TotEng = -3379.3908 KinEng = 634.7985 Temp = 294.1460 +PotEng = -4014.1893 E_bond = 2.4179 E_angle = 0.3965 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2167 +E_coul = 26961.5596 E_long = -31744.7800 Press = -49.4832 +Volume = 10941.0018 +---------------- Step 1805000 ----- CPU = 9817.5833 (sec) ---------------- +TotEng = -3243.2770 KinEng = 677.0118 Temp = 313.7064 +PotEng = -3920.2887 E_bond = 2.3630 E_angle = 1.4040 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.8503 +E_coul = 27033.0973 E_long = -31743.0033 Press = 1193.9034 +Volume = 10913.4504 +---------------- Step 1810000 ----- CPU = 9843.1415 (sec) ---------------- +TotEng = -3288.7390 KinEng = 672.7867 Temp = 311.7486 +PotEng = -3961.5257 E_bond = 1.9466 E_angle = 1.1726 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.9870 +E_coul = 27016.2302 E_long = -31743.8622 Press = 545.1610 +Volume = 10965.1848 +---------------- Step 1815000 ----- CPU = 9868.7161 (sec) ---------------- +TotEng = -3269.9450 KinEng = 646.6111 Temp = 299.6196 +PotEng = -3916.5561 E_bond = 1.6205 E_angle = 1.5431 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.7666 +E_coul = 27142.5356 E_long = -31741.0219 Press = -1339.4612 +Volume = 11202.6310 +---------------- Step 1820000 ----- CPU = 9894.3465 (sec) ---------------- +TotEng = -3294.4987 KinEng = 660.3231 Temp = 305.9734 +PotEng = -3954.8218 E_bond = 0.6606 E_angle = 1.4983 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6073 +E_coul = 27052.1608 E_long = -31740.7488 Press = -824.0696 +Volume = 11385.3813 +---------------- Step 1825000 ----- CPU = 9921.3560 (sec) ---------------- +TotEng = -3357.1672 KinEng = 631.8538 Temp = 292.7816 +PotEng = -3989.0210 E_bond = 1.7848 E_angle = 1.5751 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.3779 +E_coul = 26943.1130 E_long = -31740.8718 Press = 1065.9162 +Volume = 10859.5895 +---------------- Step 1830000 ----- CPU = 9949.0659 (sec) ---------------- +TotEng = -3305.3174 KinEng = 629.1116 Temp = 291.5109 +PotEng = -3934.4290 E_bond = 2.1808 E_angle = 0.9561 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5322 +E_coul = 27060.8220 E_long = -31743.9202 Press = 346.1526 +Volume = 11077.0374 +---------------- Step 1835000 ----- CPU = 9976.3919 (sec) ---------------- +TotEng = -3266.6282 KinEng = 640.7885 Temp = 296.9216 +PotEng = -3907.4167 E_bond = 1.0553 E_angle = 2.3164 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.6001 +E_coul = 27150.7514 E_long = -31743.1400 Press = -441.8682 +Volume = 10824.3721 +---------------- Step 1840000 ----- CPU = 10003.6995 (sec) ---------------- +TotEng = -3356.9361 KinEng = 646.0339 Temp = 299.3522 +PotEng = -4002.9700 E_bond = 1.9056 E_angle = 1.5813 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4655 +E_coul = 26963.2706 E_long = -31741.1930 Press = 25.6501 +Volume = 11054.3835 +---------------- Step 1845000 ----- CPU = 10031.3645 (sec) ---------------- +TotEng = -3284.3593 KinEng = 629.3604 Temp = 291.6262 +PotEng = -3913.7197 E_bond = 0.9225 E_angle = 1.2858 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 666.6665 +E_coul = 27163.7650 E_long = -31746.3596 Press = -942.2594 +Volume = 10886.0566 +---------------- Step 1850000 ----- CPU = 10058.4903 (sec) ---------------- +TotEng = -3317.0569 KinEng = 630.2441 Temp = 292.0357 +PotEng = -3947.3010 E_bond = 0.2069 E_angle = 1.1203 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1931 +E_coul = 27072.5922 E_long = -31742.4135 Press = -239.6454 +Volume = 10949.3818 +---------------- Step 1855000 ----- CPU = 10085.5796 (sec) ---------------- +TotEng = -3340.7895 KinEng = 644.9918 Temp = 298.8693 +PotEng = -3985.7812 E_bond = 1.0922 E_angle = 1.0956 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4501 +E_coul = 27025.3692 E_long = -31744.7883 Press = -843.8049 +Volume = 11089.4619 +---------------- Step 1860000 ----- CPU = 10113.6354 (sec) ---------------- +TotEng = -3285.2091 KinEng = 687.2632 Temp = 318.4566 +PotEng = -3972.4723 E_bond = 0.5432 E_angle = 1.1415 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7270 +E_coul = 27038.7581 E_long = -31745.6421 Press = 303.1647 +Volume = 10741.2666 +---------------- Step 1865000 ----- CPU = 10140.7859 (sec) ---------------- +TotEng = -3318.3288 KinEng = 652.5997 Temp = 302.3946 +PotEng = -3970.9284 E_bond = 1.3815 E_angle = 0.5290 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5626 -E_coul = 27009.2020 E_long = -31735.9331 Press = 136.6924 -Volume = 11115.4344 -SHAKE stats (type/ave/delta) on step 2155000 - 2 0.957016 6.07932e-06 - 2 104.52 0.000429598 ----------------- Step 2155000 ----- CPU = 20520.0328 (sec) ---------------- -TotEng = -3272.6039 KinEng = 631.1520 Temp = 292.4564 -PotEng = -3903.7559 E_bond = 0.4308 E_angle = 1.0178 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4066 -E_coul = 27100.4068 E_long = -31734.0178 Press = 258.9165 -Volume = 10905.5975 -SHAKE stats (type/ave/delta) on step 2160000 - 2 0.956949 7.62147e-06 - 2 104.52 0.000504499 ----------------- Step 2160000 ----- CPU = 20568.2971 (sec) ---------------- -TotEng = -3286.1642 KinEng = 621.1290 Temp = 287.8120 -PotEng = -3907.2932 E_bond = 1.2285 E_angle = 2.2815 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8650 -E_coul = 27069.6932 E_long = -31736.3614 Press = 514.9692 -Volume = 11099.8765 -SHAKE stats (type/ave/delta) on step 2165000 - 2 0.957038 4.44542e-06 - 2 104.52 0.000412884 ----------------- Step 2165000 ----- CPU = 20617.0123 (sec) ---------------- -TotEng = -3266.2856 KinEng = 651.2900 Temp = 301.7877 -PotEng = -3917.5756 E_bond = 0.0580 E_angle = 1.2364 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1624 -E_coul = 27050.9956 E_long = -31734.0280 Press = 1142.3026 -Volume = 10863.9628 -SHAKE stats (type/ave/delta) on step 2170000 - 2 0.957054 5.22967e-06 - 2 104.52 0.000480017 ----------------- Step 2170000 ----- CPU = 20665.8253 (sec) ---------------- -TotEng = -3272.9273 KinEng = 675.8234 Temp = 313.1557 -PotEng = -3948.7506 E_bond = 0.8222 E_angle = 2.5224 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3045 -E_coul = 27065.0106 E_long = -31734.4103 Press = -399.8811 -Volume = 11090.4381 -SHAKE stats (type/ave/delta) on step 2175000 - 2 0.956982 4.94784e-06 - 2 104.52 0.000392245 ----------------- Step 2175000 ----- CPU = 20713.2448 (sec) ---------------- -TotEng = -3266.1540 KinEng = 637.6785 Temp = 295.4805 -PotEng = -3903.8324 E_bond = 0.5856 E_angle = 1.0879 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.2844 -E_coul = 27164.9715 E_long = -31737.7619 Press = -956.2105 -Volume = 11002.4208 -SHAKE stats (type/ave/delta) on step 2180000 - 2 0.956987 9.19998e-06 - 2 104.52 0.00079501 ----------------- Step 2180000 ----- CPU = 20760.7640 (sec) ---------------- -TotEng = -3317.9472 KinEng = 639.3141 Temp = 296.2384 -PotEng = -3957.2613 E_bond = 0.6007 E_angle = 1.4514 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2271 -E_coul = 27046.8431 E_long = -31739.3837 Press = -214.9931 -Volume = 11034.7589 -SHAKE stats (type/ave/delta) on step 2185000 - 2 0.957003 5.91898e-06 - 2 104.52 0.000498249 ----------------- Step 2185000 ----- CPU = 20809.2151 (sec) ---------------- -TotEng = -3327.0166 KinEng = 635.7150 Temp = 294.5707 -PotEng = -3962.7315 E_bond = 1.7686 E_angle = 1.8819 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.4634 -E_coul = 27034.7576 E_long = -31738.6031 Press = -268.1233 -Volume = 11044.5061 -SHAKE stats (type/ave/delta) on step 2190000 - 2 0.957003 1.53275e-05 - 2 104.52 0.00175724 ----------------- Step 2190000 ----- CPU = 20856.7820 (sec) ---------------- -TotEng = -3320.4345 KinEng = 671.3130 Temp = 311.0658 -PotEng = -3991.7475 E_bond = 2.6866 E_angle = 0.4724 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.9522 -E_coul = 26973.5280 E_long = -31737.3867 Press = 532.8270 -Volume = 10817.5013 -SHAKE stats (type/ave/delta) on step 2195000 - 2 0.956958 7.19369e-06 - 2 104.52 0.000731135 ----------------- Step 2195000 ----- CPU = 20904.5214 (sec) ---------------- -TotEng = -3294.8474 KinEng = 657.1361 Temp = 304.4966 -PotEng = -3951.9835 E_bond = 0.4338 E_angle = 1.2635 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3162 -E_coul = 27044.6057 E_long = -31734.6028 Press = -628.9591 -Volume = 11347.6522 -SHAKE stats (type/ave/delta) on step 2200000 - 2 0.957036 4.53987e-06 - 2 104.52 0.000380317 ----------------- Step 2200000 ----- CPU = 20952.4474 (sec) ---------------- -TotEng = -3314.6488 KinEng = 632.8135 Temp = 293.2263 -PotEng = -3947.4623 E_bond = 1.0934 E_angle = 1.8395 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2157 -E_coul = 27015.0773 E_long = -31737.6882 Press = 608.4468 -Volume = 11019.8283 -SHAKE stats (type/ave/delta) on step 2205000 - 2 0.957005 6.15414e-06 - 2 104.52 0.000479957 ----------------- Step 2205000 ----- CPU = 21000.5588 (sec) ---------------- -TotEng = -3239.6451 KinEng = 675.7127 Temp = 313.1044 -PotEng = -3915.3578 E_bond = 2.6551 E_angle = 1.1257 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.6816 -E_coul = 27122.4983 E_long = -31737.3185 Press = -662.9655 -Volume = 10948.1892 -SHAKE stats (type/ave/delta) on step 2210000 - 2 0.957039 9.45652e-06 - 2 104.52 0.000830135 ----------------- Step 2210000 ----- CPU = 21048.9573 (sec) ---------------- -TotEng = -3280.3908 KinEng = 652.7087 Temp = 302.4451 -PotEng = -3933.0995 E_bond = 3.7132 E_angle = 0.9099 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1792 -E_coul = 27086.4879 E_long = -31734.3897 Press = -782.5441 -Volume = 11051.2318 -SHAKE stats (type/ave/delta) on step 2215000 - 2 0.956987 7.15381e-06 - 2 104.52 0.000736267 ----------------- Step 2215000 ----- CPU = 21096.9820 (sec) ---------------- -TotEng = -3270.8423 KinEng = 632.7816 Temp = 293.2115 -PotEng = -3903.6239 E_bond = 1.1865 E_angle = 0.6571 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.1570 -E_coul = 27054.8842 E_long = -31736.5087 Press = 1407.9303 -Volume = 10822.9341 -SHAKE stats (type/ave/delta) on step 2220000 - 2 0.956947 5.19294e-06 - 2 104.52 0.000443711 ----------------- Step 2220000 ----- CPU = 21144.9085 (sec) ---------------- -TotEng = -3273.8395 KinEng = 618.8056 Temp = 286.7354 -PotEng = -3892.6451 E_bond = 1.3302 E_angle = 1.8402 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3363 -E_coul = 27121.3066 E_long = -31733.4584 Press = 185.5441 -Volume = 10937.0451 -SHAKE stats (type/ave/delta) on step 2225000 - 2 0.957015 8.88246e-06 - 2 104.52 0.000814162 ----------------- Step 2225000 ----- CPU = 21192.2360 (sec) ---------------- -TotEng = -3355.7500 KinEng = 622.2403 Temp = 288.3270 -PotEng = -3977.9904 E_bond = 0.8435 E_angle = 0.5897 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4522 -E_coul = 26988.7628 E_long = -31736.6385 Press = -88.1458 -Volume = 11197.6972 -SHAKE stats (type/ave/delta) on step 2230000 - 2 0.956966 4.2675e-06 - 2 104.52 0.000374729 ----------------- Step 2230000 ----- CPU = 21239.7664 (sec) ---------------- -TotEng = -3340.9118 KinEng = 629.4039 Temp = 291.6463 -PotEng = -3970.3157 E_bond = 0.5177 E_angle = 2.1909 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2565 -E_coul = 27055.2136 E_long = -31736.4945 Press = -713.0786 -Volume = 10846.5685 -SHAKE stats (type/ave/delta) on step 2235000 - 2 0.957022 8.81386e-06 - 2 104.52 0.00058838 ----------------- Step 2235000 ----- CPU = 21287.3847 (sec) ---------------- -TotEng = -3312.1637 KinEng = 668.4165 Temp = 309.7236 -PotEng = -3980.5802 E_bond = 0.2461 E_angle = 1.2266 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1102 -E_coul = 26983.1306 E_long = -31736.2938 Press = 665.8778 -Volume = 10814.5630 -SHAKE stats (type/ave/delta) on step 2240000 - 2 0.95704 1.06728e-05 - 2 104.52 0.000678074 ----------------- Step 2240000 ----- CPU = 21335.7327 (sec) ---------------- -TotEng = -3293.5311 KinEng = 651.4771 Temp = 301.8744 -PotEng = -3945.0082 E_bond = 2.0080 E_angle = 1.9256 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6706 -E_coul = 27071.1065 E_long = -31739.7188 Press = -491.1946 -Volume = 11045.1366 -SHAKE stats (type/ave/delta) on step 2245000 - 2 0.956987 5.29612e-06 - 2 104.52 0.00043066 ----------------- Step 2245000 ----- CPU = 21383.3355 (sec) ---------------- -TotEng = -3238.2400 KinEng = 640.6319 Temp = 296.8491 -PotEng = -3878.8719 E_bond = 1.4058 E_angle = 2.9383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.5683 -E_coul = 27175.3988 E_long = -31733.1830 Press = -1089.1387 -Volume = 11226.9158 -SHAKE stats (type/ave/delta) on step 2250000 - 2 0.956973 4.59917e-06 - 2 104.52 0.000375651 ----------------- Step 2250000 ----- CPU = 21431.1082 (sec) ---------------- -TotEng = -3255.8854 KinEng = 630.5709 Temp = 292.1871 -PotEng = -3886.4563 E_bond = 1.6758 E_angle = 1.0710 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.5268 -E_coul = 27147.0518 E_long = -31735.7818 Press = -945.5488 -Volume = 11275.1501 -SHAKE stats (type/ave/delta) on step 2255000 - 2 0.956939 9.67457e-06 - 2 104.52 0.000872883 ----------------- Step 2255000 ----- CPU = 21477.1219 (sec) ---------------- -TotEng = -3240.1982 KinEng = 664.5739 Temp = 307.9431 -PotEng = -3904.7721 E_bond = 0.4312 E_angle = 1.0194 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 630.8492 -E_coul = 27200.1352 E_long = -31737.2072 Press = -1687.2300 -Volume = 11021.2675 -SHAKE stats (type/ave/delta) on step 2260000 - 2 0.95703 1.29798e-05 - 2 104.52 0.000648982 ----------------- Step 2260000 ----- CPU = 21522.4420 (sec) ---------------- -TotEng = -3282.9730 KinEng = 631.7931 Temp = 292.7534 -PotEng = -3914.7661 E_bond = 0.2268 E_angle = 2.7072 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2744 -E_coul = 27078.1758 E_long = -31734.1503 Press = 54.1039 -Volume = 10922.9634 -SHAKE stats (type/ave/delta) on step 2265000 - 2 0.957035 7.42468e-06 - 2 104.52 0.000545054 ----------------- Step 2265000 ----- CPU = 21567.9080 (sec) ---------------- -TotEng = -3301.7104 KinEng = 653.1486 Temp = 302.6489 -PotEng = -3954.8591 E_bond = 0.2881 E_angle = 2.9493 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.6599 -E_coul = 27087.7145 E_long = -31736.4709 Press = -1186.7152 -Volume = 11170.4930 -SHAKE stats (type/ave/delta) on step 2270000 - 2 0.957024 5.52326e-06 - 2 104.52 0.000443451 ----------------- Step 2270000 ----- CPU = 21613.6141 (sec) ---------------- -TotEng = -3276.3431 KinEng = 655.3466 Temp = 303.6674 -PotEng = -3931.6897 E_bond = 0.9047 E_angle = 1.3519 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.4984 -E_coul = 27024.4585 E_long = -31736.9032 Press = 1610.4770 -Volume = 10609.9167 -SHAKE stats (type/ave/delta) on step 2275000 - 2 0.956992 6.51295e-06 - 2 104.52 0.00078878 ----------------- Step 2275000 ----- CPU = 21659.3208 (sec) ---------------- -TotEng = -3291.9280 KinEng = 656.6596 Temp = 304.2758 -PotEng = -3948.5875 E_bond = 0.3875 E_angle = 1.3777 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.5863 -E_coul = 27067.6736 E_long = -31737.6127 Press = -224.7311 -Volume = 10948.0592 -SHAKE stats (type/ave/delta) on step 2280000 - 2 0.956976 1.00514e-05 - 2 104.52 0.000610357 ----------------- Step 2280000 ----- CPU = 21707.4904 (sec) ---------------- -TotEng = -3316.6588 KinEng = 666.2796 Temp = 308.7334 -PotEng = -3982.9384 E_bond = 0.8079 E_angle = 0.5722 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4979 -E_coul = 27013.4251 E_long = -31738.2415 Press = -698.5822 -Volume = 11131.2260 -SHAKE stats (type/ave/delta) on step 2285000 - 2 0.956969 5.29663e-06 - 2 104.52 0.000496851 ----------------- Step 2285000 ----- CPU = 21754.5157 (sec) ---------------- -TotEng = -3277.8060 KinEng = 651.2660 Temp = 301.7766 -PotEng = -3929.0719 E_bond = 0.5906 E_angle = 1.7032 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1332 -E_coul = 27055.2896 E_long = -31733.7885 Press = 58.8377 -Volume = 11168.5988 -SHAKE stats (type/ave/delta) on step 2290000 - 2 0.956987 1.54635e-05 - 2 104.52 0.00140327 ----------------- Step 2290000 ----- CPU = 21801.5926 (sec) ---------------- -TotEng = -3267.9925 KinEng = 649.9538 Temp = 301.1685 -PotEng = -3917.9463 E_bond = 0.9597 E_angle = 1.3229 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6025 -E_coul = 27105.0128 E_long = -31736.8441 Press = -84.0372 -Volume = 10847.6606 -SHAKE stats (type/ave/delta) on step 2295000 - 2 0.957012 9.78794e-06 - 2 104.52 0.00083845 ----------------- Step 2295000 ----- CPU = 21849.5624 (sec) ---------------- -TotEng = -3257.6843 KinEng = 630.7442 Temp = 292.2674 -PotEng = -3888.4285 E_bond = 0.6379 E_angle = 1.3116 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.0510 -E_coul = 27153.2627 E_long = -31738.6917 Press = -155.5156 -Volume = 10913.0700 -SHAKE stats (type/ave/delta) on step 2300000 - 2 0.956953 4.976e-06 - 2 104.52 0.0005661 ----------------- Step 2300000 ----- CPU = 21897.7477 (sec) ---------------- -TotEng = -3290.0187 KinEng = 656.3824 Temp = 304.1474 -PotEng = -3946.4011 E_bond = 0.1122 E_angle = 2.6029 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8571 -E_coul = 27092.0043 E_long = -31735.9775 Press = -987.7793 -Volume = 10967.0908 -SHAKE stats (type/ave/delta) on step 2305000 - 2 0.956934 8.14907e-06 - 2 104.52 0.000871308 ----------------- Step 2305000 ----- CPU = 21946.1602 (sec) ---------------- -TotEng = -3224.3595 KinEng = 661.4308 Temp = 306.4867 -PotEng = -3885.7903 E_bond = 0.2302 E_angle = 2.4210 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 642.5722 -E_coul = 27205.2238 E_long = -31736.2375 Press = -1501.8498 -Volume = 11108.9386 -SHAKE stats (type/ave/delta) on step 2310000 - 2 0.957031 7.64921e-06 - 2 104.52 0.000755676 ----------------- Step 2310000 ----- CPU = 21993.6880 (sec) ---------------- -TotEng = -3357.6972 KinEng = 610.4385 Temp = 282.8584 -PotEng = -3968.1357 E_bond = 0.8202 E_angle = 0.7568 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.6377 -E_coul = 27041.2717 E_long = -31738.6221 Press = -538.1882 -Volume = 11094.5928 -SHAKE stats (type/ave/delta) on step 2315000 - 2 0.95692 6.27253e-06 - 2 104.52 0.000453879 ----------------- Step 2315000 ----- CPU = 22042.1586 (sec) ---------------- -TotEng = -3341.3473 KinEng = 640.4876 Temp = 296.7822 -PotEng = -3981.8349 E_bond = 0.0952 E_angle = 1.1038 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2288 -E_coul = 26996.7984 E_long = -31735.0611 Press = -109.7200 -Volume = 11072.4413 -SHAKE stats (type/ave/delta) on step 2320000 - 2 0.957083 8.13305e-06 - 2 104.52 0.000781041 ----------------- Step 2320000 ----- CPU = 22090.4636 (sec) ---------------- -TotEng = -3256.3365 KinEng = 682.7237 Temp = 316.3531 -PotEng = -3939.0603 E_bond = 0.6076 E_angle = 0.9394 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.0266 -E_coul = 27084.1947 E_long = -31732.8285 Press = -694.4769 -Volume = 11143.2988 -SHAKE stats (type/ave/delta) on step 2325000 - 2 0.957039 5.90568e-06 - 2 104.52 0.000460353 ----------------- Step 2325000 ----- CPU = 22138.3115 (sec) ---------------- -TotEng = -3265.9504 KinEng = 688.0735 Temp = 318.8321 -PotEng = -3954.0239 E_bond = 0.5792 E_angle = 1.3432 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0357 -E_coul = 27040.2447 E_long = -31736.2267 Press = 157.0943 -Volume = 10865.7861 -SHAKE stats (type/ave/delta) on step 2330000 - 2 0.956974 7.36079e-06 - 2 104.52 0.000704208 ----------------- Step 2330000 ----- CPU = 22186.9769 (sec) ---------------- -TotEng = -3310.4298 KinEng = 640.3671 Temp = 296.7264 -PotEng = -3950.7968 E_bond = 0.3421 E_angle = 0.3403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5687 -E_coul = 27031.8932 E_long = -31737.9412 Press = 62.4059 -Volume = 11092.6754 -SHAKE stats (type/ave/delta) on step 2335000 - 2 0.957011 1.51794e-05 - 2 104.52 0.000898295 ----------------- Step 2335000 ----- CPU = 22234.4596 (sec) ---------------- -TotEng = -3338.1237 KinEng = 638.7919 Temp = 295.9965 -PotEng = -3976.9156 E_bond = 0.2284 E_angle = 2.0150 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.0607 -E_coul = 26947.6788 E_long = -31737.8985 Press = 1257.9914 -Volume = 11012.4863 -SHAKE stats (type/ave/delta) on step 2340000 - 2 0.956991 7.73991e-06 - 2 104.52 0.00068234 ----------------- Step 2340000 ----- CPU = 22282.4872 (sec) ---------------- -TotEng = -3323.6928 KinEng = 651.1610 Temp = 301.7279 -PotEng = -3974.8539 E_bond = 0.4296 E_angle = 0.6769 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.2428 -E_coul = 27047.3574 E_long = -31739.5605 Press = -703.6167 -Volume = 11067.8711 -SHAKE stats (type/ave/delta) on step 2345000 - 2 0.956998 1.061e-05 - 2 104.52 0.00097183 ----------------- Step 2345000 ----- CPU = 22330.9147 (sec) ---------------- -TotEng = -3260.1623 KinEng = 662.8055 Temp = 307.1236 -PotEng = -3922.9679 E_bond = 0.7603 E_angle = 0.3585 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7727 -E_coul = 27073.0117 E_long = -31736.8711 Press = 436.6507 -Volume = 10889.4035 -SHAKE stats (type/ave/delta) on step 2350000 - 2 0.956986 5.322e-06 - 2 104.52 0.00047669 ----------------- Step 2350000 ----- CPU = 22379.5571 (sec) ---------------- -TotEng = -3292.7564 KinEng = 659.7433 Temp = 305.7047 -PotEng = -3952.4997 E_bond = 1.2559 E_angle = 1.1423 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5067 -E_coul = 27082.1582 E_long = -31738.5629 Press = -722.0537 -Volume = 11047.0488 -SHAKE stats (type/ave/delta) on step 2355000 - 2 0.957027 1.00096e-05 - 2 104.52 0.00079093 ----------------- Step 2355000 ----- CPU = 22428.4056 (sec) ---------------- -TotEng = -3271.7967 KinEng = 626.9596 Temp = 290.5138 -PotEng = -3898.7563 E_bond = 0.4841 E_angle = 0.9237 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.6767 -E_coul = 27158.6282 E_long = -31737.4691 Press = -616.5026 -Volume = 10935.6520 -SHAKE stats (type/ave/delta) on step 2360000 - 2 0.957049 6.37222e-06 - 2 104.52 0.000598784 ----------------- Step 2360000 ----- CPU = 22476.3229 (sec) ---------------- -TotEng = -3232.0727 KinEng = 652.8128 Temp = 302.4933 -PotEng = -3884.8855 E_bond = 0.3219 E_angle = 1.2355 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3735 -E_coul = 27096.7828 E_long = -31732.5991 Press = 206.7949 -Volume = 11220.4551 -SHAKE stats (type/ave/delta) on step 2365000 - 2 0.957025 7.81676e-06 - 2 104.52 0.000802034 ----------------- Step 2365000 ----- CPU = 22524.6237 (sec) ---------------- -TotEng = -3305.9959 KinEng = 635.3891 Temp = 294.4197 -PotEng = -3941.3850 E_bond = 1.8138 E_angle = 1.7082 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.6704 -E_coul = 27081.7315 E_long = -31735.3089 Press = -655.8621 -Volume = 10889.7435 -SHAKE stats (type/ave/delta) on step 2370000 - 2 0.957031 8.42076e-06 - 2 104.52 0.00074654 ----------------- Step 2370000 ----- CPU = 22573.2528 (sec) ---------------- -TotEng = -3258.4836 KinEng = 662.9366 Temp = 307.1844 -PotEng = -3921.4202 E_bond = 1.0788 E_angle = 1.1015 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.1128 -E_coul = 27067.5799 E_long = -31737.2932 Press = 620.0008 -Volume = 10898.1046 -SHAKE stats (type/ave/delta) on step 2375000 - 2 0.957004 9.31263e-06 - 2 104.52 0.000745407 ----------------- Step 2375000 ----- CPU = 22622.1485 (sec) ---------------- -TotEng = -3291.1810 KinEng = 653.3217 Temp = 302.7291 -PotEng = -3944.5027 E_bond = 0.4784 E_angle = 0.9291 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5623 -E_coul = 27008.4684 E_long = -31736.9408 Press = 821.0804 -Volume = 11036.5725 -SHAKE stats (type/ave/delta) on step 2380000 - 2 0.957006 5.80047e-06 - 2 104.52 0.000427083 ----------------- Step 2380000 ----- CPU = 22667.9325 (sec) ---------------- -TotEng = -3312.9291 KinEng = 640.2586 Temp = 296.6761 -PotEng = -3953.1877 E_bond = 0.5018 E_angle = 0.9992 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1945 -E_coul = 27063.3208 E_long = -31738.2041 Press = -100.4428 -Volume = 10858.0229 -SHAKE stats (type/ave/delta) on step 2385000 - 2 0.956992 6.22943e-06 - 2 104.52 0.000529974 ----------------- Step 2385000 ----- CPU = 22713.5112 (sec) ---------------- -TotEng = -3211.0516 KinEng = 654.5269 Temp = 303.2876 -PotEng = -3865.5785 E_bond = 1.1576 E_angle = 0.3608 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7400 -E_coul = 27151.3674 E_long = -31735.2043 Press = 111.7950 -Volume = 10978.4139 -SHAKE stats (type/ave/delta) on step 2390000 - 2 0.956987 8.87829e-06 - 2 104.52 0.000960968 ----------------- Step 2390000 ----- CPU = 22758.8902 (sec) ---------------- -TotEng = -3290.5629 KinEng = 637.5816 Temp = 295.4356 -PotEng = -3928.1445 E_bond = 0.8223 E_angle = 0.4640 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.8649 -E_coul = 27099.6337 E_long = -31737.9294 Press = -442.4594 -Volume = 10998.0330 -SHAKE stats (type/ave/delta) on step 2395000 - 2 0.956981 5.37462e-06 - 2 104.52 0.000422199 ----------------- Step 2395000 ----- CPU = 22804.3851 (sec) ---------------- -TotEng = -3330.9780 KinEng = 642.1436 Temp = 297.5495 -PotEng = -3973.1216 E_bond = 0.3166 E_angle = 0.7222 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2425 -E_coul = 27073.6498 E_long = -31738.0526 Press = -609.1824 -Volume = 10762.8302 -SHAKE stats (type/ave/delta) on step 2400000 - 2 0.957058 6.00919e-06 - 2 104.52 0.000559939 ----------------- Step 2400000 ----- CPU = 22850.3838 (sec) ---------------- -TotEng = -3283.3067 KinEng = 630.0904 Temp = 291.9645 -PotEng = -3913.3971 E_bond = 1.8366 E_angle = 0.3685 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4341 -E_coul = 27088.6158 E_long = -31735.6523 Press = 691.2850 -Volume = 10657.9516 -SHAKE stats (type/ave/delta) on step 2405000 - 2 0.957024 1.0217e-05 - 2 104.52 0.000880325 ----------------- Step 2405000 ----- CPU = 22899.3818 (sec) ---------------- -TotEng = -3313.0232 KinEng = 658.5880 Temp = 305.1694 -PotEng = -3971.6111 E_bond = 0.5531 E_angle = 1.2528 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1064 -E_coul = 26994.6667 E_long = -31739.1901 Press = 681.5777 -Volume = 10881.5470 -SHAKE stats (type/ave/delta) on step 2410000 - 2 0.956972 1.20061e-05 - 2 104.52 0.000871859 ----------------- Step 2410000 ----- CPU = 22947.3318 (sec) ---------------- -TotEng = -3250.8072 KinEng = 656.7202 Temp = 304.3039 -PotEng = -3907.5274 E_bond = 1.4756 E_angle = 2.4054 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6381 -E_coul = 27093.4890 E_long = -31738.5355 Press = 310.3525 -Volume = 11025.9670 -SHAKE stats (type/ave/delta) on step 2415000 - 2 0.957072 6.57319e-06 - 2 104.52 0.000480464 ----------------- Step 2415000 ----- CPU = 22996.1754 (sec) ---------------- -TotEng = -3281.6683 KinEng = 652.8339 Temp = 302.5031 -PotEng = -3934.5022 E_bond = 1.0796 E_angle = 0.5642 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3112 -E_coul = 27054.6553 E_long = -31737.1125 Press = 397.2494 -Volume = 10824.4866 -SHAKE stats (type/ave/delta) on step 2420000 - 2 0.957014 9.57495e-06 - 2 104.52 0.000936738 ----------------- Step 2420000 ----- CPU = 23043.9590 (sec) ---------------- -TotEng = -3301.3862 KinEng = 637.7079 Temp = 295.4942 -PotEng = -3939.0941 E_bond = 0.7404 E_angle = 0.8948 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.6206 -E_coul = 26989.5455 E_long = -31734.8954 Press = 1143.0496 -Volume = 11283.2803 -SHAKE stats (type/ave/delta) on step 2425000 - 2 0.956948 8.48438e-06 - 2 104.52 0.000891214 ----------------- Step 2425000 ----- CPU = 23090.3385 (sec) ---------------- -TotEng = -3294.0387 KinEng = 644.7298 Temp = 298.7479 -PotEng = -3938.7685 E_bond = 2.0097 E_angle = 1.8725 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1022 -E_coul = 27063.8039 E_long = -31736.5568 Press = -202.9443 -Volume = 10914.9118 -SHAKE stats (type/ave/delta) on step 2430000 - 2 0.956974 5.27285e-06 - 2 104.52 0.000387484 ----------------- Step 2430000 ----- CPU = 23136.3577 (sec) ---------------- -TotEng = -3215.7629 KinEng = 687.6763 Temp = 318.6480 -PotEng = -3903.4392 E_bond = 4.4661 E_angle = 1.3994 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9760 -E_coul = 27131.0483 E_long = -31736.3290 Press = -246.5748 -Volume = 11055.6696 -SHAKE stats (type/ave/delta) on step 2435000 - 2 0.956947 6.6191e-06 - 2 104.52 0.000554268 ----------------- Step 2435000 ----- CPU = 23184.9855 (sec) ---------------- -TotEng = -3308.5729 KinEng = 633.9095 Temp = 293.7341 -PotEng = -3942.4825 E_bond = 3.2837 E_angle = 2.2051 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6248 -E_coul = 27021.1130 E_long = -31736.7090 Press = 606.4568 -Volume = 11106.8656 -SHAKE stats (type/ave/delta) on step 2440000 - 2 0.956962 6.98849e-06 - 2 104.52 0.000429454 ----------------- Step 2440000 ----- CPU = 23233.2712 (sec) ---------------- -TotEng = -3318.5274 KinEng = 646.5790 Temp = 299.6048 -PotEng = -3965.1064 E_bond = 2.5543 E_angle = 1.5975 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.7592 -E_coul = 26973.2443 E_long = -31738.2616 Press = 889.2526 -Volume = 11096.2893 -SHAKE stats (type/ave/delta) on step 2445000 - 2 0.95699 1.70064e-05 - 2 104.52 0.00115672 ----------------- Step 2445000 ----- CPU = 23281.0742 (sec) ---------------- -TotEng = -3270.6260 KinEng = 662.8960 Temp = 307.1656 -PotEng = -3933.5219 E_bond = 1.3193 E_angle = 1.6240 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.9404 -E_coul = 27019.3799 E_long = -31732.7856 Press = 846.2894 -Volume = 11015.8973 -SHAKE stats (type/ave/delta) on step 2450000 - 2 0.957005 4.01474e-06 - 2 104.52 0.000377848 ----------------- Step 2450000 ----- CPU = 23329.5558 (sec) ---------------- -TotEng = -3222.0469 KinEng = 658.8555 Temp = 305.2933 -PotEng = -3880.9024 E_bond = 5.0192 E_angle = 1.3392 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.4939 -E_coul = 27159.7051 E_long = -31738.4599 Press = -270.4907 -Volume = 11035.3301 -SHAKE stats (type/ave/delta) on step 2455000 - 2 0.957037 1.25674e-05 - 2 104.52 0.000952326 ----------------- Step 2455000 ----- CPU = 23376.8204 (sec) ---------------- -TotEng = -3390.5689 KinEng = 630.9475 Temp = 292.3616 -PotEng = -4021.5164 E_bond = 2.8574 E_angle = 1.7839 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7788 -E_coul = 26925.7261 E_long = -31737.6626 Press = 197.1428 -Volume = 10996.2520 -SHAKE stats (type/ave/delta) on step 2460000 - 2 0.956998 6.37274e-06 - 2 104.52 0.00050904 ----------------- Step 2460000 ----- CPU = 23424.0897 (sec) ---------------- -TotEng = -3325.3592 KinEng = 677.7436 Temp = 314.0455 -PotEng = -4003.1029 E_bond = 0.4546 E_angle = 1.1532 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9940 -E_coul = 26995.1870 E_long = -31738.8918 Press = -399.9313 -Volume = 10952.6515 -SHAKE stats (type/ave/delta) on step 2465000 - 2 0.957012 4.67415e-06 - 2 104.52 0.000383605 ----------------- Step 2465000 ----- CPU = 23472.9091 (sec) ---------------- -TotEng = -3232.4121 KinEng = 661.6677 Temp = 306.5964 -PotEng = -3894.0798 E_bond = 5.0292 E_angle = 1.0085 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.1479 -E_coul = 27113.7909 E_long = -31737.0563 Press = 129.1084 -Volume = 10887.3271 -SHAKE stats (type/ave/delta) on step 2470000 - 2 0.956992 6.2081e-06 - 2 104.52 0.000440472 ----------------- Step 2470000 ----- CPU = 23520.4628 (sec) ---------------- -TotEng = -3341.3691 KinEng = 626.6821 Temp = 290.3852 -PotEng = -3968.0512 E_bond = 1.0364 E_angle = 1.5383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5976 -E_coul = 26991.9249 E_long = -31737.1484 Press = 606.4567 -Volume = 11002.3112 -SHAKE stats (type/ave/delta) on step 2475000 - 2 0.957002 6.71265e-06 - 2 104.52 0.000653129 ----------------- Step 2475000 ----- CPU = 23569.2412 (sec) ---------------- -TotEng = -3261.3067 KinEng = 652.1356 Temp = 302.1795 -PotEng = -3913.4424 E_bond = 2.2628 E_angle = 2.7389 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.1057 -E_coul = 27072.9833 E_long = -31737.5331 Press = 737.7716 -Volume = 10814.0567 -SHAKE stats (type/ave/delta) on step 2480000 - 2 0.956942 7.10203e-06 - 2 104.52 0.000523597 ----------------- Step 2480000 ----- CPU = 23617.4682 (sec) ---------------- -TotEng = -3347.1738 KinEng = 648.4591 Temp = 300.4760 -PotEng = -3995.6330 E_bond = 1.7456 E_angle = 1.2782 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.3207 -E_coul = 26944.0738 E_long = -31738.0513 Press = 684.6647 -Volume = 11035.1005 -SHAKE stats (type/ave/delta) on step 2485000 - 2 0.957032 2.32183e-05 - 2 104.52 0.00221894 ----------------- Step 2485000 ----- CPU = 23665.3357 (sec) ---------------- -TotEng = -3335.2406 KinEng = 631.3934 Temp = 292.5682 -PotEng = -3966.6340 E_bond = 0.8727 E_angle = 0.9169 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5871 -E_coul = 27001.5163 E_long = -31737.5269 Press = 604.4127 -Volume = 10844.8004 -SHAKE stats (type/ave/delta) on step 2490000 - 2 0.957031 9.01483e-06 - 2 104.52 0.00056211 ----------------- Step 2490000 ----- CPU = 23713.0950 (sec) ---------------- -TotEng = -3182.4998 KinEng = 679.9973 Temp = 315.0898 -PotEng = -3862.4971 E_bond = 1.8181 E_angle = 1.8949 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7172 -E_coul = 27146.0785 E_long = -31729.0057 Press = 366.7564 -Volume = 11144.9440 -SHAKE stats (type/ave/delta) on step 2495000 - 2 0.957008 5.61385e-06 - 2 104.52 0.000448944 ----------------- Step 2495000 ----- CPU = 23760.9919 (sec) ---------------- -TotEng = -3334.8737 KinEng = 631.1025 Temp = 292.4334 -PotEng = -3965.9762 E_bond = 1.1228 E_angle = 0.5136 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3161 -E_coul = 27049.4572 E_long = -31734.3859 Press = -662.4177 -Volume = 10987.0137 -SHAKE stats (type/ave/delta) on step 2500000 - 2 0.957014 7.43193e-06 - 2 104.52 0.000522625 ----------------- Step 2500000 ----- CPU = 23807.2816 (sec) ---------------- -TotEng = -3293.3859 KinEng = 664.3974 Temp = 307.8613 -PotEng = -3957.7833 E_bond = 0.2598 E_angle = 2.1941 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8770 -E_coul = 27031.6851 E_long = -31737.7992 Press = -84.5382 -Volume = 11136.5856 -Loop time of 23807.3 on 6 procs for 2500000 steps with 1085 atoms +E_coul = 27014.1152 E_long = -31741.5168 Press = 260.2012 +Volume = 10941.6639 +---------------- Step 1870000 ----- CPU = 10168.9779 (sec) ---------------- +TotEng = -3289.2074 KinEng = 625.7927 Temp = 289.9730 +PotEng = -3915.0001 E_bond = 2.4189 E_angle = 0.8856 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.8424 +E_coul = 27137.8120 E_long = -31742.9591 Press = -1060.2243 +Volume = 10947.4942 +---------------- Step 1875000 ----- CPU = 10196.2845 (sec) ---------------- +TotEng = -3323.8430 KinEng = 648.7087 Temp = 300.5916 +PotEng = -3972.5517 E_bond = 0.9281 E_angle = 1.5645 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1121 +E_coul = 27008.5536 E_long = -31742.7100 Press = 562.7126 +Volume = 10841.0076 +---------------- Step 1880000 ----- CPU = 10223.4917 (sec) ---------------- +TotEng = -3238.7717 KinEng = 665.2029 Temp = 308.2345 +PotEng = -3903.9746 E_bond = 0.4454 E_angle = 1.9702 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1218 +E_coul = 27113.6341 E_long = -31741.1461 Press = 22.3276 +Volume = 10961.3074 +---------------- Step 1885000 ----- CPU = 10251.1553 (sec) ---------------- +TotEng = -3358.9538 KinEng = 626.4589 Temp = 290.2818 +PotEng = -3985.4128 E_bond = 1.0038 E_angle = 3.3602 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6881 +E_coul = 26992.8801 E_long = -31740.3449 Press = -341.3890 +Volume = 11156.7850 +---------------- Step 1890000 ----- CPU = 10278.4971 (sec) ---------------- +TotEng = -3256.3073 KinEng = 642.4937 Temp = 297.7118 +PotEng = -3898.8010 E_bond = 2.0823 E_angle = 1.7688 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9975 +E_coul = 27099.7756 E_long = -31741.4252 Press = -6.0569 +Volume = 11178.2326 +---------------- Step 1895000 ----- CPU = 10305.6658 (sec) ---------------- +TotEng = -3326.4808 KinEng = 623.8377 Temp = 289.0671 +PotEng = -3950.3184 E_bond = 1.0581 E_angle = 2.3904 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.8927 +E_coul = 27059.1936 E_long = -31742.8532 Press = -204.6965 +Volume = 11000.5409 +adapt lambda = 0.95 q1 = -0.228 q2 = 0.057 +---------------- Step 1900000 ----- CPU = 10333.0875 (sec) ---------------- +TotEng = -3286.5760 KinEng = 643.2971 Temp = 298.0840 +PotEng = -3929.8731 E_bond = 2.6296 E_angle = 1.2645 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5589 +E_coul = 27035.8737 E_long = -31743.1998 Press = 341.1625 +Volume = 11290.1659 +---------------- Step 1905000 ----- CPU = 10358.5609 (sec) ---------------- +TotEng = -3335.2520 KinEng = 643.3897 Temp = 298.1270 +PotEng = -3978.6418 E_bond = 1.0212 E_angle = 1.7510 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8608 +E_coul = 26995.5657 E_long = -31742.8404 Press = 156.5481 +Volume = 11193.3603 +---------------- Step 1910000 ----- CPU = 10384.3989 (sec) ---------------- +TotEng = -3306.2299 KinEng = 650.8127 Temp = 301.5665 +PotEng = -3957.0426 E_bond = 0.7387 E_angle = 0.2715 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.8204 +E_coul = 27072.0316 E_long = -31741.9047 Press = -484.2644 +Volume = 11034.2901 +---------------- Step 1915000 ----- CPU = 10410.9007 (sec) ---------------- +TotEng = -3317.4912 KinEng = 643.2238 Temp = 298.0501 +PotEng = -3960.7149 E_bond = 1.9383 E_angle = 0.7984 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5727 +E_coul = 27027.1108 E_long = -31743.1351 Press = 428.8970 +Volume = 10889.7679 +---------------- Step 1920000 ----- CPU = 10436.3189 (sec) ---------------- +TotEng = -3340.3485 KinEng = 667.9981 Temp = 309.5297 +PotEng = -4008.3466 E_bond = 1.0302 E_angle = 1.0005 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0416 +E_coul = 26977.9457 E_long = -31746.3646 Press = -382.9745 +Volume = 11102.5727 +---------------- Step 1925000 ----- CPU = 10463.4830 (sec) ---------------- +TotEng = -3338.7049 KinEng = 650.0032 Temp = 301.1915 +PotEng = -3988.7082 E_bond = 1.0602 E_angle = 2.6289 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3349 +E_coul = 26981.5269 E_long = -31745.2591 Press = 105.8041 +Volume = 11051.4039 +---------------- Step 1930000 ----- CPU = 10491.1010 (sec) ---------------- +TotEng = -3260.9994 KinEng = 681.0387 Temp = 315.5724 +PotEng = -3942.0382 E_bond = 1.0075 E_angle = 0.9071 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.6381 +E_coul = 27078.5238 E_long = -31743.1147 Press = -299.4053 +Volume = 11214.4700 +---------------- Step 1935000 ----- CPU = 10518.6420 (sec) ---------------- +TotEng = -3340.8805 KinEng = 618.2927 Temp = 286.4978 +PotEng = -3959.1732 E_bond = 2.4971 E_angle = 1.0722 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.0732 +E_coul = 27076.0920 E_long = -31743.9077 Press = -1151.8788 +Volume = 11297.6871 +---------------- Step 1940000 ----- CPU = 10545.6826 (sec) ---------------- +TotEng = -3392.1657 KinEng = 601.9735 Temp = 278.9360 +PotEng = -3994.1392 E_bond = 1.0026 E_angle = 1.5529 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.1434 +E_coul = 26923.6039 E_long = -31743.4419 Press = 1050.3245 +Volume = 10961.5176 +---------------- Step 1945000 ----- CPU = 10573.2635 (sec) ---------------- +TotEng = -3283.1055 KinEng = 648.3857 Temp = 300.4419 +PotEng = -3931.4912 E_bond = 1.7477 E_angle = 1.8281 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3915 +E_coul = 27079.2444 E_long = -31742.7029 Press = -382.5958 +Volume = 11102.1756 +---------------- Step 1950000 ----- CPU = 10600.5235 (sec) ---------------- +TotEng = -3335.5167 KinEng = 646.5703 Temp = 299.6007 +PotEng = -3982.0870 E_bond = 1.8976 E_angle = 1.2972 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.3831 +E_coul = 27018.7868 E_long = -31745.4516 Press = -149.1582 +Volume = 11075.7371 +---------------- Step 1955000 ----- CPU = 10628.4446 (sec) ---------------- +TotEng = -3325.8108 KinEng = 651.1010 Temp = 301.7001 +PotEng = -3976.9118 E_bond = 1.9090 E_angle = 1.6890 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0158 +E_coul = 27022.0533 E_long = -31742.5789 Press = -206.1182 +Volume = 10835.7466 +---------------- Step 1960000 ----- CPU = 10655.8437 (sec) ---------------- +TotEng = -3282.0081 KinEng = 666.0533 Temp = 308.6285 +PotEng = -3948.0613 E_bond = 2.0002 E_angle = 1.0239 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3049 +E_coul = 27040.9441 E_long = -31745.3344 Press = 303.2342 +Volume = 10961.4636 +---------------- Step 1965000 ----- CPU = 10683.0161 (sec) ---------------- +TotEng = -3304.4436 KinEng = 630.6296 Temp = 292.2143 +PotEng = -3935.0732 E_bond = 3.0289 E_angle = 1.1694 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.6839 +E_coul = 27095.4008 E_long = -31743.3563 Press = -362.8599 +Volume = 11024.9603 +---------------- Step 1970000 ----- CPU = 10710.9085 (sec) ---------------- +TotEng = -3228.0151 KinEng = 672.7845 Temp = 311.7476 +PotEng = -3900.7996 E_bond = 2.5756 E_angle = 2.0596 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0687 +E_coul = 27135.8541 E_long = -31744.3575 Press = -818.9083 +Volume = 11435.8073 +---------------- Step 1975000 ----- CPU = 10737.4692 (sec) ---------------- +TotEng = -3293.3720 KinEng = 644.3172 Temp = 298.5567 +PotEng = -3937.6892 E_bond = 1.0889 E_angle = 1.3523 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.7819 +E_coul = 27037.1773 E_long = -31742.0896 Press = 762.6747 +Volume = 10867.2982 +---------------- Step 1980000 ----- CPU = 10764.6985 (sec) ---------------- +TotEng = -3308.3514 KinEng = 656.2095 Temp = 304.0673 +PotEng = -3964.5609 E_bond = 0.4677 E_angle = 0.5559 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.3085 +E_coul = 27069.7261 E_long = -31743.6190 Press = -708.3417 +Volume = 10918.0695 +---------------- Step 1985000 ----- CPU = 10791.5298 (sec) ---------------- +TotEng = -3337.5572 KinEng = 613.3267 Temp = 284.1967 +PotEng = -3950.8840 E_bond = 1.0137 E_angle = 0.3443 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.6725 +E_coul = 27085.3336 E_long = -31744.2481 Press = -396.2724 +Volume = 10830.1771 +---------------- Step 1990000 ----- CPU = 10818.4978 (sec) ---------------- +TotEng = -3301.7712 KinEng = 622.2473 Temp = 288.3302 +PotEng = -3924.0185 E_bond = 1.3911 E_angle = 1.2138 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4093 +E_coul = 27063.2397 E_long = -31742.2724 Press = 933.0119 +Volume = 10707.9977 +---------------- Step 1995000 ----- CPU = 10845.5833 (sec) ---------------- +TotEng = -3283.5610 KinEng = 674.8298 Temp = 312.6953 +PotEng = -3958.3907 E_bond = 3.4280 E_angle = 1.6842 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0602 +E_coul = 27030.2554 E_long = -31744.8187 Press = -172.7393 +Volume = 11183.7111 +adapt lambda = 1 q1 = -0.24 q2 = 0.06 +---------------- Step 2000000 ----- CPU = 10872.2862 (sec) ---------------- +TotEng = -3318.4521 KinEng = 662.2996 Temp = 306.8892 +PotEng = -3980.7517 E_bond = 4.7589 E_angle = 3.3067 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7976 +E_coul = 26983.6971 E_long = -31743.3120 Press = 217.9291 +Volume = 10848.0624 +Loop time of 10872.3 on 12 procs (12 MPI x 1 OpenMP) for 2000000 steps with 1085 atoms -Pair time (%) = 17749.2 (74.5537) -Bond time (%) = 2.75278 (0.0115628) -Kspce time (%) = 2814.73 (11.823) -Neigh time (%) = 656.268 (2.75659) -Comm time (%) = 887.689 (3.72864) -Outpt time (%) = 0.0963221 (0.000404591) -Other time (%) = 1696.54 (7.12613) +Pair time (%) = 7345.53 (67.562) +Bond time (%) = 1.49135 (0.013717) +Kspce time (%) = 1752.17 (16.1159) +Neigh time (%) = 139.617 (1.28416) +Comm time (%) = 620.641 (5.70847) +Outpt time (%) = 0.0644385 (0.000592686) +Other time (%) = 1012.77 (9.31518) -Nlocal: 180.833 ave 189 max 168 min -Histogram: 1 0 0 1 0 1 0 0 2 1 -Nghost: 5074.67 ave 5150 max 5007 min -Histogram: 1 1 0 1 0 0 1 1 0 1 -Neighs: 67782.8 ave 74311 max 59390 min -Histogram: 1 0 0 1 0 1 0 2 0 1 +Nlocal: 90.4167 ave 105 max 79 min +Histogram: 2 0 0 2 4 2 1 0 0 1 +Nghost: 3971.75 ave 4040 max 3921 min +Histogram: 2 1 1 1 3 0 2 1 0 1 +Neighs: 34779.7 ave 39707 max 29889 min +Histogram: 1 1 1 0 1 5 1 1 0 1 -Total # of neighbors = 406697 -Ave neighs/atom = 374.836 +Total # of neighbors = 417356 +Ave neighs/atom = 384.66 Ave special neighs/atom = 2.00922 -Neighbor list builds = 198473 -Dangerous builds = 23398 +Neighbor list builds = 80940 +Dangerous builds = 0 # write_restart restart.*.lmp write_data data.*.lmp PPPM initialization ... - G vector (1/distance) = 0.28529 + extracting TIP4P info from pair style + G vector (1/distance) = 0.28598 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0147887 - estimated relative force accuracy = 4.45358e-05 + estimated absolute RMS force accuracy = 0.0144038 + estimated relative force accuracy = 4.33768e-05 using double precision FFTs - 3d grid and FFT values/proc = 3696 675 + 3d grid and FFT values/proc = 2352 450 diff --git a/examples/USER/fep/CH4hyd/fep10/fep10.lmp b/examples/USER/fep/CH4hyd/fep10/fep10.lmp index 497a7f354e..2c459da8d5 100644 --- a/examples/USER/fep/CH4hyd/fep10/fep10.lmp +++ b/examples/USER/fep/CH4hyd/fep10/fep10.lmp @@ -1,22 +1,22 @@ -# Time-averaged data for fix fFEP -# TimeStep c_cFEP[1] c_cFEP[2] -125000 0.156203 0.771285 -250000 0.136448 0.799233 -375000 0.12198 0.820426 -500000 0.109453 0.840255 -625000 0.0921141 0.868102 -750000 0.0713015 0.905735 -875000 0.0622431 0.922352 -1000000 0.0330546 0.981942 -1125000 0.0197866 1.01134 -1250000 -0.00412826 1.06765 -1375000 -0.0174302 1.11343 -1500000 -0.0511646 1.18453 -1625000 -0.105676 1.36325 -1750000 -0.161616 1.56478 -1875000 -0.258263 1.93825 -2000000 -0.447487 3.0595 -2125000 -0.549377 3.01163 -2250000 -0.379009 2.01933 -2375000 -0.20934 1.45678 -2500000 -0.0644056 1.1252 +# 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 1e74e0ed9a..b79d1b381c 100644 --- a/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp +++ b/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp @@ -30,51 +30,53 @@ pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # C4H Hw pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 1.0 # H Ow pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # H Hw -variable nsteps equal 2500000 -variable nprint equal ${nsteps}/500 -variable ndump equal ${nsteps}/100 +variable TK equal 300.0 +variable PBAR equal 1.0 -variable temp equal 300.0 -variable press equal 1.0 - -fix fSHAKE all shake 0.0001 20 ${nprint} b 2 a 2 +fix SHAKE all shake 0.0001 20 0 b 2 a 2 neighbor 2.0 bin -timestep 2.0 +timestep 1.0 -velocity all create ${temp} 12345 +velocity all create ${TK} 12345 thermo_style multi -thermo ${nprint} +thermo 5000 -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 1000 +fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000 -run 250000 +run 100000 reset_timestep 0 variable lambda equal ramp(1.0,0.0) +variable q1 equal -0.24*v_lambda +variable q2 equal 0.06*v_lambda -fix fADAPT all adapt/fep 125000 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda after yes +fix ADAPT all adapt/fep 100000 & + pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda & + atom charge 1 v_q1 & + atom charge 2 v_q2 & + after yes + +fix PRINT all print 100000 "adapt lambda = ${lambda} q1 = ${q1} q2 = ${q2}" variable dlambda equal -0.05 +variable dq1 equal -0.24*v_dlambda +variable dq2 equal 0.06*v_dlambda -compute cFEP all fep ${temp} pair lj/cut/tip4p/long/soft lambda 1*2 3*4 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 -fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep10.lmp +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep10.lmp -# compute cRDF all rdf 100 3 3 3 4 4 4 -# fix fRDF all ave/time 2000 500 ${nsteps} c_cRDF file rdf.lammps mode vector +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 -group owater type 3 -compute cMSD owater msd -fix fMSD owater ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C H O H - -run ${nsteps} +run 2000000 # write_restart restart.*.lmp write_data data.*.lmp diff --git a/examples/USER/fep/CH4hyd/fep10/log.lammps b/examples/USER/fep/CH4hyd/fep10/log.lammps index ae1c31f533..e4f5ae7a05 100644 --- a/examples/USER/fep/CH4hyd/fep10/log.lammps +++ b/examples/USER/fep/CH4hyd/fep10/log.lammps @@ -1,4 +1,6 @@ -LAMMPS (12 Apr 2014) +LAMMPS (21 Jan 2015) +WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:89) + using 1 OpenMP thread(s) per MPI task # created by fftool print "Methane in TIP4P water" @@ -14,7 +16,7 @@ special_bonds lj/coul 0.0 0.0 0.5 read_data data.lmp orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 1 by 2 by 3 MPI processor grid + 2 by 2 by 3 MPI processor grid reading atoms ... 1085 atoms scanning bonds ... @@ -46,17 +48,10 @@ pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # C4H Hw pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 1.0 # H Ow pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # H Hw -variable nsteps equal 2500000 -variable nprint equal ${nsteps}/500 -variable nprint equal 2500000/500 -variable ndump equal ${nsteps}/100 -variable ndump equal 2500000/100 +variable TK equal 300.0 +variable PBAR equal 1.0 -variable temp equal 300.0 -variable press equal 1.0 - -fix fSHAKE all shake 0.0001 20 ${nprint} b 2 a 2 -fix fSHAKE all shake 0.0001 20 5000 b 2 a 2 +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 @@ -64,5093 +59,2676 @@ fix fSHAKE all shake 0.0001 20 5000 b 2 a 2 neighbor 2.0 bin -timestep 2.0 +timestep 1.0 -velocity all create ${temp} 12345 +velocity all create ${TK} 12345 velocity all create 300 12345 thermo_style multi -thermo ${nprint} thermo 5000 -fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 1000 -fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 1000 -fix fNPT all npt temp 300 300 100 iso ${press} ${press} 1000 -fix fNPT all npt temp 300 300 100 iso 1 ${press} 1000 -fix fNPT all npt temp 300 300 100 iso 1 1 1000 +fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000 +fix TPSTAT all npt temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 1000 +fix TPSTAT all npt temp 300 300 100 iso ${PBAR} ${PBAR} 1000 +fix TPSTAT all npt temp 300 300 100 iso 1 ${PBAR} 1000 +fix TPSTAT all npt temp 300 300 100 iso 1 1 1000 -run 250000 +run 100000 PPPM initialization ... + extracting TIP4P info from pair style G vector (1/distance) = 0.270215 grid = 15 15 15 stencil order = 5 estimated absolute RMS force accuracy = 0.0258727 estimated relative force accuracy = 7.7915e-05 using double precision FFTs - 3d grid and FFT values/proc = 3696 675 -SHAKE stats (type/ave/delta) on step 0 - 2 0.9572 1.71599e-05 - 2 104.52 0.00161974 -Memory usage per processor = 5.49587 Mbytes + 3d grid and FFT values/proc = 2352 450 +Memory usage per processor = 8.39864 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- TotEng = 546.3302 KinEng = 647.4319 Temp = 300.0000 PotEng = -101.1018 E_bond = 0.0000 E_angle = 0.1685 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -205.3630 -E_coul = 29920.6270 E_long = -29816.5343 Press = 1374.2647 +E_coul = 29920.6270 E_long = -29816.5343 Press = 41.1133 Volume = 19438.0383 -SHAKE stats (type/ave/delta) on step 5000 - 2 0.956977 9.2537e-06 - 2 104.52 0.000684802 ----------------- Step 5000 ----- CPU = 41.1002 (sec) ---------------- -TotEng = -3241.4316 KinEng = 650.6308 Temp = 301.4822 -PotEng = -3892.0624 E_bond = 0.3318 E_angle = 0.9741 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9653 -E_coul = 25400.6570 E_long = -30013.9907 Press = 97.0860 -Volume = 11162.8405 -SHAKE stats (type/ave/delta) on step 10000 - 2 0.957037 4.4445e-06 - 2 104.52 0.000382362 ----------------- Step 10000 ----- CPU = 85.8046 (sec) ---------------- -TotEng = -3298.5094 KinEng = 670.5728 Temp = 310.7227 -PotEng = -3969.0821 E_bond = 0.6579 E_angle = 2.0270 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.8033 -E_coul = 25279.7506 E_long = -30015.3209 Press = 571.4757 -Volume = 10869.8122 -SHAKE stats (type/ave/delta) on step 15000 - 2 0.956977 8.30765e-06 - 2 104.52 0.000835791 ----------------- Step 15000 ----- CPU = 131.0368 (sec) ---------------- -TotEng = -3207.4931 KinEng = 682.2417 Temp = 316.1298 -PotEng = -3889.7349 E_bond = 0.6095 E_angle = 2.4944 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8656 -E_coul = 25427.1411 E_long = -30014.8455 Press = -317.7555 -Volume = 11015.6721 -SHAKE stats (type/ave/delta) on step 20000 - 2 0.956961 6.2634e-06 - 2 104.52 0.000444797 ----------------- Step 20000 ----- CPU = 176.6918 (sec) ---------------- -TotEng = -3340.0537 KinEng = 609.0641 Temp = 282.2215 -PotEng = -3949.1178 E_bond = 0.7713 E_angle = 1.9685 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.2973 -E_coul = 25383.8651 E_long = -30018.0201 Press = -1007.7751 -Volume = 10843.1873 -SHAKE stats (type/ave/delta) on step 25000 - 2 0.957012 5.00268e-06 - 2 104.52 0.000419482 ----------------- Step 25000 ----- CPU = 222.3936 (sec) ---------------- -TotEng = -3332.1412 KinEng = 629.1362 Temp = 291.5223 -PotEng = -3961.2774 E_bond = 1.1039 E_angle = 0.4019 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.3564 -E_coul = 25296.1639 E_long = -30017.3035 Press = 99.0710 -Volume = 11119.4321 -SHAKE stats (type/ave/delta) on step 30000 - 2 0.957031 5.85213e-06 - 2 104.52 0.00040799 ----------------- Step 30000 ----- CPU = 267.8830 (sec) ---------------- -TotEng = -3295.6929 KinEng = 703.3716 Temp = 325.9207 -PotEng = -3999.0645 E_bond = 0.4476 E_angle = 1.1585 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4338 -E_coul = 25273.1065 E_long = -30015.2109 Press = -36.3974 -Volume = 10848.5333 -SHAKE stats (type/ave/delta) on step 35000 - 2 0.95699 5.44452e-06 - 2 104.52 0.00044312 ----------------- Step 35000 ----- CPU = 313.3726 (sec) ---------------- -TotEng = -3315.1156 KinEng = 645.9869 Temp = 299.3304 -PotEng = -3961.1025 E_bond = 0.6723 E_angle = 1.1941 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5061 -E_coul = 25350.7533 E_long = -30015.2283 Press = -996.3760 -Volume = 11096.6415 -SHAKE stats (type/ave/delta) on step 40000 - 2 0.957005 5.33259e-06 - 2 104.52 0.00037084 ----------------- Step 40000 ----- CPU = 359.1506 (sec) ---------------- -TotEng = -3318.9902 KinEng = 623.5358 Temp = 288.9272 -PotEng = -3942.5259 E_bond = 0.9981 E_angle = 0.9234 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7833 -E_coul = 25353.6641 E_long = -30014.8948 Press = -366.0557 -Volume = 11073.0142 -SHAKE stats (type/ave/delta) on step 45000 - 2 0.956987 5.92932e-06 - 2 104.52 0.000548447 ----------------- Step 45000 ----- CPU = 404.5455 (sec) ---------------- -TotEng = -3319.4482 KinEng = 614.4089 Temp = 284.6981 -PotEng = -3933.8571 E_bond = 1.0764 E_angle = 1.2863 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1668 -E_coul = 25349.0090 E_long = -30016.3956 Press = -336.9724 -Volume = 11018.7109 -SHAKE stats (type/ave/delta) on step 50000 - 2 0.95698 7.47107e-06 - 2 104.52 0.000563539 ----------------- Step 50000 ----- CPU = 449.6431 (sec) ---------------- -TotEng = -3280.4980 KinEng = 642.0130 Temp = 297.4890 -PotEng = -3922.5110 E_bond = 0.1828 E_angle = 2.5854 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.2963 -E_coul = 25387.5940 E_long = -30016.1696 Press = -433.4744 -Volume = 11094.5180 -SHAKE stats (type/ave/delta) on step 55000 - 2 0.956981 7.54019e-06 - 2 104.52 0.000541853 ----------------- Step 55000 ----- CPU = 494.4815 (sec) ---------------- -TotEng = -3226.9836 KinEng = 679.1357 Temp = 314.6905 -PotEng = -3906.1193 E_bond = 0.1364 E_angle = 1.5606 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5041 -E_coul = 25398.6117 E_long = -30014.9320 Press = -91.5855 -Volume = 10859.3567 -SHAKE stats (type/ave/delta) on step 60000 - 2 0.956953 1.07899e-05 - 2 104.52 0.000846309 ----------------- Step 60000 ----- CPU = 539.7802 (sec) ---------------- -TotEng = -3263.2200 KinEng = 651.4533 Temp = 301.8634 -PotEng = -3914.6733 E_bond = 0.8883 E_angle = 1.1068 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4234 -E_coul = 25323.7044 E_long = -30012.7961 Press = 1112.3012 -Volume = 10762.6065 -SHAKE stats (type/ave/delta) on step 65000 - 2 0.95698 1.59768e-05 - 2 104.52 0.00139502 ----------------- Step 65000 ----- CPU = 585.8184 (sec) ---------------- -TotEng = -3284.8282 KinEng = 646.2554 Temp = 299.4548 -PotEng = -3931.0836 E_bond = 1.0870 E_angle = 0.9195 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6459 -E_coul = 25353.4976 E_long = -30016.2336 Press = 336.9164 -Volume = 10925.8742 -SHAKE stats (type/ave/delta) on step 70000 - 2 0.956994 4.24662e-06 - 2 104.52 0.000438721 ----------------- Step 70000 ----- CPU = 632.4704 (sec) ---------------- -TotEng = -3313.6118 KinEng = 650.3754 Temp = 301.3639 -PotEng = -3963.9872 E_bond = 0.5020 E_angle = 1.6735 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7061 -E_coul = 25284.9634 E_long = -30014.8321 Press = 138.0420 -Volume = 11046.0437 -SHAKE stats (type/ave/delta) on step 75000 - 2 0.956989 5.39164e-06 - 2 104.52 0.000408208 ----------------- Step 75000 ----- CPU = 678.2785 (sec) ---------------- -TotEng = -3340.8711 KinEng = 653.2971 Temp = 302.7177 -PotEng = -3994.1683 E_bond = 1.2441 E_angle = 0.3716 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.1339 -E_coul = 25290.7636 E_long = -30013.6814 Press = -270.4910 -Volume = 10889.1590 -SHAKE stats (type/ave/delta) on step 80000 - 2 0.957022 7.10082e-06 - 2 104.52 0.00053061 ----------------- Step 80000 ----- CPU = 723.3811 (sec) ---------------- -TotEng = -3267.2734 KinEng = 645.5161 Temp = 299.1123 -PotEng = -3912.7895 E_bond = 0.4348 E_angle = 6.3750 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3300 -E_coul = 25319.4515 E_long = -30016.3807 Press = 852.2084 -Volume = 11138.3340 -SHAKE stats (type/ave/delta) on step 85000 - 2 0.956964 8.73398e-06 - 2 104.52 0.00066914 ----------------- Step 85000 ----- CPU = 768.3046 (sec) ---------------- -TotEng = -3291.6916 KinEng = 674.0680 Temp = 312.3423 -PotEng = -3965.7596 E_bond = 1.4345 E_angle = 2.5483 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4671 -E_coul = 25306.3265 E_long = -30017.5361 Press = 169.2136 -Volume = 11055.8969 -SHAKE stats (type/ave/delta) on step 90000 - 2 0.957007 6.12156e-06 - 2 104.52 0.000458896 ----------------- Step 90000 ----- CPU = 813.7143 (sec) ---------------- -TotEng = -3315.7857 KinEng = 635.9351 Temp = 294.6727 -PotEng = -3951.7208 E_bond = 1.0817 E_angle = 1.1620 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5503 -E_coul = 25287.1961 E_long = -30016.7110 Press = 822.5877 -Volume = 10920.8331 -SHAKE stats (type/ave/delta) on step 95000 - 2 0.957042 6.45332e-06 - 2 104.52 0.000401069 ----------------- Step 95000 ----- CPU = 859.6340 (sec) ---------------- -TotEng = -3298.4141 KinEng = 661.4141 Temp = 306.4789 -PotEng = -3959.8282 E_bond = 0.4813 E_angle = 2.9507 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.4151 -E_coul = 25321.0902 E_long = -30014.7656 Press = -287.9687 -Volume = 11069.2530 -SHAKE stats (type/ave/delta) on step 100000 - 2 0.956965 9.38718e-06 - 2 104.52 0.000766934 ----------------- Step 100000 ----- CPU = 904.9654 (sec) ---------------- -TotEng = -3342.7635 KinEng = 666.5964 Temp = 308.8802 -PotEng = -4009.3599 E_bond = 1.4377 E_angle = 0.5824 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3286 -E_coul = 25242.3884 E_long = -30015.0970 Press = -372.0969 -Volume = 11289.3009 -SHAKE stats (type/ave/delta) on step 105000 - 2 0.957008 5.94751e-06 - 2 104.52 0.000411838 ----------------- Step 105000 ----- CPU = 950.0283 (sec) ---------------- -TotEng = -3340.6622 KinEng = 614.0591 Temp = 284.5361 -PotEng = -3954.7214 E_bond = 1.8326 E_angle = 0.6057 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.8303 -E_coul = 25335.4797 E_long = -30015.4697 Press = 116.4367 -Volume = 10902.9277 -SHAKE stats (type/ave/delta) on step 110000 - 2 0.957061 7.59926e-06 - 2 104.52 0.000811486 ----------------- Step 110000 ----- CPU = 995.8236 (sec) ---------------- -TotEng = -3257.7241 KinEng = 680.6541 Temp = 315.3941 -PotEng = -3938.3783 E_bond = 0.5393 E_angle = 5.0598 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3285 -E_coul = 25352.5416 E_long = -30015.8475 Press = -763.6801 -Volume = 11171.4467 -SHAKE stats (type/ave/delta) on step 115000 - 2 0.95704 6.3592e-06 - 2 104.52 0.000694746 ----------------- Step 115000 ----- CPU = 1041.3998 (sec) ---------------- -TotEng = -3276.4759 KinEng = 665.5797 Temp = 308.4091 -PotEng = -3942.0556 E_bond = 0.8086 E_angle = 1.4831 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6631 -E_coul = 25298.7745 E_long = -30016.7849 Press = 1013.5590 -Volume = 10857.4169 -SHAKE stats (type/ave/delta) on step 120000 - 2 0.95698 6.08897e-06 - 2 104.52 0.000422737 ----------------- Step 120000 ----- CPU = 1087.5531 (sec) ---------------- -TotEng = -3303.2025 KinEng = 645.4850 Temp = 299.0978 -PotEng = -3948.6874 E_bond = 0.1795 E_angle = 2.1007 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.1640 -E_coul = 25299.3256 E_long = -30017.4571 Press = 949.5711 -Volume = 10740.3035 -SHAKE stats (type/ave/delta) on step 125000 - 2 0.957038 6.51494e-06 - 2 104.52 0.000582964 ----------------- Step 125000 ----- CPU = 1133.2641 (sec) ---------------- -TotEng = -3331.2153 KinEng = 631.2189 Temp = 292.4874 -PotEng = -3962.4341 E_bond = 0.7841 E_angle = 1.0869 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.8280 -E_coul = 25335.4109 E_long = -30015.5440 Press = -830.7134 -Volume = 11116.8887 -SHAKE stats (type/ave/delta) on step 130000 - 2 0.956939 1.23522e-05 - 2 104.52 0.00125815 ----------------- Step 130000 ----- CPU = 1178.7630 (sec) ---------------- -TotEng = -3315.8868 KinEng = 650.1584 Temp = 301.2634 -PotEng = -3966.0452 E_bond = 0.5166 E_angle = 1.0407 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.3402 -E_coul = 25341.1379 E_long = -30016.0807 Press = -761.2865 -Volume = 11099.1210 -SHAKE stats (type/ave/delta) on step 135000 - 2 0.956989 1.31572e-05 - 2 104.52 0.000977781 ----------------- Step 135000 ----- CPU = 1224.4417 (sec) ---------------- -TotEng = -3307.0121 KinEng = 643.2376 Temp = 298.0565 -PotEng = -3950.2497 E_bond = 1.3683 E_angle = 3.0936 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.8439 -E_coul = 25322.2316 E_long = -30015.7872 Press = 40.5525 -Volume = 10864.6021 -SHAKE stats (type/ave/delta) on step 140000 - 2 0.957028 7.68127e-06 - 2 104.52 0.000607747 ----------------- Step 140000 ----- CPU = 1270.8468 (sec) ---------------- -TotEng = -3281.6244 KinEng = 654.8176 Temp = 303.4223 -PotEng = -3936.4421 E_bond = 0.9719 E_angle = 3.9385 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9704 -E_coul = 25380.1609 E_long = -30012.4837 Press = -709.6530 -Volume = 10873.8309 -SHAKE stats (type/ave/delta) on step 145000 - 2 0.957025 6.10008e-06 - 2 104.52 0.000444577 ----------------- Step 145000 ----- CPU = 1318.2900 (sec) ---------------- -TotEng = -3305.1316 KinEng = 655.6367 Temp = 303.8018 -PotEng = -3960.7683 E_bond = 3.1006 E_angle = 0.4912 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.1836 -E_coul = 25274.3291 E_long = -30016.8729 Press = 822.5288 -Volume = 10822.5940 -SHAKE stats (type/ave/delta) on step 150000 - 2 0.957003 6.85766e-06 - 2 104.52 0.00049754 ----------------- Step 150000 ----- CPU = 1363.9895 (sec) ---------------- -TotEng = -3294.3601 KinEng = 642.3072 Temp = 297.6254 -PotEng = -3936.6673 E_bond = 0.8345 E_angle = 1.2302 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7004 -E_coul = 25315.5607 E_long = -30014.9931 Press = 553.3168 -Volume = 10858.3368 -SHAKE stats (type/ave/delta) on step 155000 - 2 0.957036 5.87066e-06 - 2 104.52 0.000405982 ----------------- Step 155000 ----- CPU = 1409.8782 (sec) ---------------- -TotEng = -3301.2440 KinEng = 648.9330 Temp = 300.6955 -PotEng = -3950.1770 E_bond = 1.3264 E_angle = 0.6304 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.2865 -E_coul = 25362.7914 E_long = -30015.2116 Press = -857.9612 -Volume = 11088.9302 -SHAKE stats (type/ave/delta) on step 160000 - 2 0.956989 5.07642e-06 - 2 104.52 0.000358211 ----------------- Step 160000 ----- CPU = 1454.5890 (sec) ---------------- -TotEng = -3293.4468 KinEng = 668.5445 Temp = 309.7829 -PotEng = -3961.9912 E_bond = 2.3234 E_angle = 0.5317 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4575 -E_coul = 25282.3943 E_long = -30015.6981 Press = 904.5284 -Volume = 10784.8916 -SHAKE stats (type/ave/delta) on step 165000 - 2 0.956991 1.73638e-05 - 2 104.52 0.00102903 ----------------- Step 165000 ----- CPU = 1499.6550 (sec) ---------------- -TotEng = -3360.4248 KinEng = 617.8434 Temp = 286.2896 -PotEng = -3978.2682 E_bond = 1.7357 E_angle = 3.3793 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3028 -E_coul = 25307.2090 E_long = -30013.8951 Press = -641.6704 -Volume = 10897.5820 -SHAKE stats (type/ave/delta) on step 170000 - 2 0.956959 4.71829e-06 - 2 104.52 0.00041398 ----------------- Step 170000 ----- CPU = 1544.6391 (sec) ---------------- -TotEng = -3244.7800 KinEng = 647.1740 Temp = 299.8805 -PotEng = -3891.9540 E_bond = 2.0720 E_angle = 1.0380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5599 -E_coul = 25375.0983 E_long = -30014.7222 Press = 174.8219 -Volume = 11092.6775 -SHAKE stats (type/ave/delta) on step 175000 - 2 0.956951 1.0174e-05 - 2 104.52 0.00112007 ----------------- Step 175000 ----- CPU = 1590.8344 (sec) ---------------- -TotEng = -3295.2851 KinEng = 671.8018 Temp = 311.2922 -PotEng = -3967.0869 E_bond = 1.3438 E_angle = 1.3403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 860.0796 -E_coul = 25184.9837 E_long = -30014.8342 Press = 2961.1016 -Volume = 10459.6029 -SHAKE stats (type/ave/delta) on step 180000 - 2 0.957007 1.78346e-05 - 2 104.52 0.00105557 ----------------- Step 180000 ----- CPU = 1637.6513 (sec) ---------------- -TotEng = -3290.2959 KinEng = 641.7186 Temp = 297.3526 -PotEng = -3932.0145 E_bond = 1.6862 E_angle = 0.4257 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1781 -E_coul = 25325.7679 E_long = -30012.0724 Press = -86.9227 -Volume = 11211.8392 -SHAKE stats (type/ave/delta) on step 185000 - 2 0.957012 5.0665e-06 - 2 104.52 0.000437278 ----------------- Step 185000 ----- CPU = 1683.3048 (sec) ---------------- -TotEng = -3299.3554 KinEng = 654.9746 Temp = 303.4950 -PotEng = -3954.3300 E_bond = 1.2383 E_angle = 1.5683 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.5876 -E_coul = 25279.2440 E_long = -30014.9682 Press = 596.2667 -Volume = 10883.0565 -SHAKE stats (type/ave/delta) on step 190000 - 2 0.957008 5.47574e-06 - 2 104.52 0.000473028 ----------------- Step 190000 ----- CPU = 1728.5069 (sec) ---------------- -TotEng = -3325.0188 KinEng = 647.9757 Temp = 300.2519 -PotEng = -3972.9945 E_bond = 1.9411 E_angle = 2.5958 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1854 -E_coul = 25311.3234 E_long = -30017.0401 Press = -633.3418 -Volume = 11035.6311 -SHAKE stats (type/ave/delta) on step 195000 - 2 0.956986 1.03084e-05 - 2 104.52 0.000612563 ----------------- Step 195000 ----- CPU = 1776.1975 (sec) ---------------- -TotEng = -3291.1713 KinEng = 639.6091 Temp = 296.3751 -PotEng = -3930.7804 E_bond = 1.1636 E_angle = 2.1477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5959 -E_coul = 25355.7297 E_long = -30014.4174 Press = -513.0286 -Volume = 11282.9563 -SHAKE stats (type/ave/delta) on step 200000 - 2 0.956971 8.17414e-06 - 2 104.52 0.00049289 ----------------- Step 200000 ----- CPU = 1822.1755 (sec) ---------------- -TotEng = -3333.2677 KinEng = 627.0054 Temp = 290.5349 -PotEng = -3960.2730 E_bond = 0.7624 E_angle = 1.3168 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2251 -E_coul = 25292.6043 E_long = -30014.1816 Press = 678.5686 -Volume = 10841.0172 -SHAKE stats (type/ave/delta) on step 205000 - 2 0.957035 4.24442e-06 - 2 104.52 0.000401991 ----------------- Step 205000 ----- CPU = 1868.6795 (sec) ---------------- -TotEng = -3316.7762 KinEng = 653.2097 Temp = 302.6772 -PotEng = -3969.9859 E_bond = 2.2602 E_angle = 2.3062 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6257 -E_coul = 25310.1275 E_long = -30014.3055 Press = -377.6501 -Volume = 11129.5781 -SHAKE stats (type/ave/delta) on step 210000 - 2 0.956995 7.06412e-06 - 2 104.52 0.000626791 ----------------- Step 210000 ----- CPU = 1914.3501 (sec) ---------------- -TotEng = -3250.5762 KinEng = 644.3912 Temp = 298.5910 -PotEng = -3894.9674 E_bond = 1.1268 E_angle = 1.9973 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.0845 -E_coul = 25433.9891 E_long = -30015.1651 Press = -579.9123 -Volume = 10942.4951 -SHAKE stats (type/ave/delta) on step 215000 - 2 0.956974 1.02558e-05 - 2 104.52 0.000955065 ----------------- Step 215000 ----- CPU = 1959.6864 (sec) ---------------- -TotEng = -3251.6480 KinEng = 648.0439 Temp = 300.2836 -PotEng = -3899.6919 E_bond = 1.4544 E_angle = 0.4459 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5207 -E_coul = 25401.8998 E_long = -30013.0127 Press = -42.4642 -Volume = 11075.1329 -SHAKE stats (type/ave/delta) on step 220000 - 2 0.956985 9.3097e-06 - 2 104.52 0.000626811 ----------------- Step 220000 ----- CPU = 2005.4818 (sec) ---------------- -TotEng = -3276.6555 KinEng = 678.8949 Temp = 314.5790 -PotEng = -3955.5504 E_bond = 2.8313 E_angle = 1.9101 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7684 -E_coul = 25322.0522 E_long = -30015.1123 Press = 184.6773 -Volume = 10944.5081 -SHAKE stats (type/ave/delta) on step 225000 - 2 0.957004 7.87066e-06 - 2 104.52 0.000578292 ----------------- Step 225000 ----- CPU = 2051.6483 (sec) ---------------- -TotEng = -3234.6686 KinEng = 648.5920 Temp = 300.5375 -PotEng = -3883.2605 E_bond = 0.9187 E_angle = 2.3833 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5012 -E_coul = 25434.5578 E_long = -30014.6215 Press = -461.0571 -Volume = 11046.4199 -SHAKE stats (type/ave/delta) on step 230000 - 2 0.956994 5.00169e-06 - 2 104.52 0.000485511 ----------------- Step 230000 ----- CPU = 2096.3337 (sec) ---------------- -TotEng = -3373.7802 KinEng = 622.2320 Temp = 288.3231 -PotEng = -3996.0122 E_bond = 1.5056 E_angle = 2.9749 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.0959 -E_coul = 25266.1826 E_long = -30014.7712 Press = -501.5000 -Volume = 11131.5919 -SHAKE stats (type/ave/delta) on step 235000 - 2 0.957 5.24554e-06 - 2 104.52 0.00042579 ----------------- Step 235000 ----- CPU = 2142.0998 (sec) ---------------- -TotEng = -3337.5913 KinEng = 625.9916 Temp = 290.0652 -PotEng = -3963.5829 E_bond = 0.3875 E_angle = 1.5871 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.7738 -E_coul = 25328.5989 E_long = -30015.9301 Press = -767.4166 -Volume = 11053.1226 -SHAKE stats (type/ave/delta) on step 240000 - 2 0.957062 8.67733e-06 - 2 104.52 0.000581563 ----------------- Step 240000 ----- CPU = 2186.8258 (sec) ---------------- -TotEng = -3266.6302 KinEng = 676.6519 Temp = 313.5396 -PotEng = -3943.2821 E_bond = 0.5961 E_angle = 2.2643 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2505 -E_coul = 25329.5753 E_long = -30016.9683 Press = 423.0248 -Volume = 10820.6669 -SHAKE stats (type/ave/delta) on step 245000 - 2 0.957005 5.70504e-06 - 2 104.52 0.000414264 ----------------- Step 245000 ----- CPU = 2231.6546 (sec) ---------------- -TotEng = -3353.3325 KinEng = 619.5937 Temp = 287.1006 -PotEng = -3972.9263 E_bond = 0.7347 E_angle = 1.2504 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6619 -E_coul = 25318.1791 E_long = -30017.7524 Press = -698.2671 -Volume = 11018.4597 -SHAKE stats (type/ave/delta) on step 250000 - 2 0.95702 6.77971e-06 - 2 104.52 0.000683484 ----------------- Step 250000 ----- CPU = 2277.6584 (sec) ---------------- -TotEng = -3247.1854 KinEng = 639.8384 Temp = 296.4814 -PotEng = -3887.0238 E_bond = 3.2728 E_angle = 3.1778 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8617 -E_coul = 25399.2953 E_long = -30010.6313 Press = 498.2658 -Volume = 10904.7238 -Loop time of 2277.66 on 6 procs for 250000 steps with 1085 atoms +---------------- Step 5000 ----- CPU = 22.3901 (sec) ---------------- +TotEng = -3316.4316 KinEng = 623.1278 Temp = 288.7382 +PotEng = -3939.5594 E_bond = 0.1693 E_angle = 0.2581 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.9929 +E_coul = 25316.1040 E_long = -30014.0838 Press = 540.7119 +Volume = 11104.7452 +---------------- Step 10000 ----- CPU = 47.3201 (sec) ---------------- +TotEng = -3224.3628 KinEng = 653.7483 Temp = 302.9268 +PotEng = -3878.1111 E_bond = 0.1573 E_angle = 1.5144 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3872 +E_coul = 25372.9550 E_long = -30015.1250 Press = 1009.3629 +Volume = 10939.1073 +---------------- Step 15000 ----- CPU = 72.8182 (sec) ---------------- +TotEng = -3292.4611 KinEng = 659.8552 Temp = 305.7566 +PotEng = -3952.3163 E_bond = 0.5982 E_angle = 1.6458 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.6684 +E_coul = 25351.9656 E_long = -30015.1943 Press = -490.4125 +Volume = 10997.7631 +---------------- Step 20000 ----- CPU = 98.2837 (sec) ---------------- +TotEng = -3343.7854 KinEng = 614.3380 Temp = 284.6653 +PotEng = -3958.1233 E_bond = 0.3914 E_angle = 2.4294 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.4495 +E_coul = 25293.3537 E_long = -30016.7473 Press = 696.4156 +Volume = 10830.9578 +---------------- Step 25000 ----- CPU = 123.7074 (sec) ---------------- +TotEng = -3308.6862 KinEng = 663.9969 Temp = 307.6757 +PotEng = -3972.6831 E_bond = 0.4260 E_angle = 3.4304 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9193 +E_coul = 25281.4913 E_long = -30016.9502 Press = 386.7389 +Volume = 10882.6818 +---------------- Step 30000 ----- CPU = 148.9579 (sec) ---------------- +TotEng = -3254.4795 KinEng = 673.2215 Temp = 311.9501 +PotEng = -3927.7010 E_bond = 0.5783 E_angle = 2.9832 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9234 +E_coul = 25358.7459 E_long = -30013.9319 Press = -125.2928 +Volume = 11127.8165 +---------------- Step 35000 ----- CPU = 174.4782 (sec) ---------------- +TotEng = -3225.5708 KinEng = 673.2917 Temp = 311.9826 +PotEng = -3898.8625 E_bond = 2.4110 E_angle = 2.6859 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.1465 +E_coul = 25360.1960 E_long = -30014.3019 Press = 625.7483 +Volume = 11030.6326 +---------------- Step 40000 ----- CPU = 199.7022 (sec) ---------------- +TotEng = -3337.0121 KinEng = 647.2273 Temp = 299.9052 +PotEng = -3984.2394 E_bond = 0.8102 E_angle = 1.1821 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.4040 +E_coul = 25304.6234 E_long = -30018.2591 Press = -689.5157 +Volume = 11008.6007 +---------------- Step 45000 ----- CPU = 225.0546 (sec) ---------------- +TotEng = -3196.9680 KinEng = 698.6688 Temp = 323.7416 +PotEng = -3895.6368 E_bond = 1.3727 E_angle = 1.1638 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.7380 +E_coul = 25446.1148 E_long = -30015.0261 Press = -1162.1738 +Volume = 11150.3983 +---------------- Step 50000 ----- CPU = 251.1471 (sec) ---------------- +TotEng = -3245.7354 KinEng = 669.7127 Temp = 310.3242 +PotEng = -3915.4481 E_bond = 1.2714 E_angle = 2.8886 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.9077 +E_coul = 25402.6140 E_long = -30016.1299 Press = 109.6998 +Volume = 10715.5187 +---------------- Step 55000 ----- CPU = 277.2080 (sec) ---------------- +TotEng = -3297.0116 KinEng = 647.0988 Temp = 299.8456 +PotEng = -3944.1105 E_bond = 1.9710 E_angle = 1.1238 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9999 +E_coul = 25352.4291 E_long = -30012.6342 Press = -253.3271 +Volume = 10837.4324 +---------------- Step 60000 ----- CPU = 302.7835 (sec) ---------------- +TotEng = -3291.8726 KinEng = 616.0578 Temp = 285.4622 +PotEng = -3907.9304 E_bond = 0.8560 E_angle = 1.8369 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.1018 +E_coul = 25371.3153 E_long = -30015.0404 Press = 721.2257 +Volume = 10681.8481 +---------------- Step 65000 ----- CPU = 328.2908 (sec) ---------------- +TotEng = -3280.0050 KinEng = 674.2793 Temp = 312.4402 +PotEng = -3954.2842 E_bond = 1.3243 E_angle = 2.3933 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3063 +E_coul = 25338.1571 E_long = -30013.4652 Press = -440.0571 +Volume = 10855.2971 +---------------- Step 70000 ----- CPU = 354.1402 (sec) ---------------- +TotEng = -3265.7411 KinEng = 660.4608 Temp = 306.0372 +PotEng = -3926.2019 E_bond = 1.8907 E_angle = 0.7129 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.9694 +E_coul = 25375.8893 E_long = -30015.6642 Press = -42.5559 +Volume = 10885.3565 +---------------- Step 75000 ----- CPU = 379.8712 (sec) ---------------- +TotEng = -3306.0772 KinEng = 639.2366 Temp = 296.2025 +PotEng = -3945.3138 E_bond = 0.0775 E_angle = 0.3144 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9715 +E_coul = 25368.8371 E_long = -30014.5144 Press = -620.8149 +Volume = 10890.3565 +---------------- Step 80000 ----- CPU = 405.1396 (sec) ---------------- +TotEng = -3301.4591 KinEng = 648.2963 Temp = 300.4005 +PotEng = -3949.7554 E_bond = 3.3407 E_angle = 0.6526 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.9716 +E_coul = 25259.8400 E_long = -30014.5604 Press = 1551.2335 +Volume = 10778.3856 +---------------- Step 85000 ----- CPU = 430.8970 (sec) ---------------- +TotEng = -3307.9522 KinEng = 660.5504 Temp = 306.0787 +PotEng = -3968.5026 E_bond = 0.6348 E_angle = 1.2094 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3585 +E_coul = 25294.0536 E_long = -30017.7590 Press = -173.8283 +Volume = 11094.0610 +---------------- Step 90000 ----- CPU = 456.0392 (sec) ---------------- +TotEng = -3308.5391 KinEng = 632.5449 Temp = 293.1018 +PotEng = -3941.0840 E_bond = 0.3831 E_angle = 0.2982 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9950 +E_coul = 25306.4788 E_long = -30015.2391 Press = 50.9077 +Volume = 11265.1646 +---------------- Step 95000 ----- CPU = 481.3817 (sec) ---------------- +TotEng = -3299.7922 KinEng = 673.6625 Temp = 312.1544 +PotEng = -3973.4547 E_bond = 0.5713 E_angle = 1.4981 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9492 +E_coul = 25303.6817 E_long = -30014.1551 Press = 68.6369 +Volume = 10771.6270 +---------------- Step 100000 ----- CPU = 506.7657 (sec) ---------------- +TotEng = -3343.7747 KinEng = 646.8641 Temp = 299.7369 +PotEng = -3990.6388 E_bond = 0.1284 E_angle = 1.9991 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7930 +E_coul = 25270.4479 E_long = -30016.0073 Press = 96.4773 +Volume = 11100.0056 +Loop time of 506.766 on 12 procs (12 MPI x 1 OpenMP) for 100000 steps with 1085 atoms -Pair time (%) = 1688.15 (74.1176) -Bond time (%) = 0.286714 (0.0125881) -Kspce time (%) = 263.054 (11.5493) -Neigh time (%) = 65.1812 (2.86176) -Comm time (%) = 93.7683 (4.11687) -Outpt time (%) = 0.00301067 (0.000132183) -Other time (%) = 167.218 (7.34167) +Pair time (%) = 342.417 (67.5691) +Bond time (%) = 0.0766285 (0.0151211) +Kspce time (%) = 79.9503 (15.7766) +Neigh time (%) = 7.03326 (1.38787) +Comm time (%) = 28.4883 (5.62159) +Outpt time (%) = 0.00139584 (0.000275441) +Other time (%) = 48.7986 (9.62942) -Nlocal: 180.833 ave 190 max 168 min -Histogram: 1 0 0 0 0 3 0 1 0 1 -Nghost: 5058.83 ave 5086 max 5042 min -Histogram: 1 1 1 1 1 0 0 0 0 1 -Neighs: 69242 ave 74003 max 66251 min -Histogram: 2 2 0 0 0 0 0 0 1 1 +Nlocal: 90.4167 ave 98 max 81 min +Histogram: 1 0 1 3 1 1 1 1 0 3 +Nghost: 3879.75 ave 3962 max 3797 min +Histogram: 1 2 1 1 1 0 1 3 1 1 +Neighs: 34006 ave 37375 max 29574 min +Histogram: 1 0 0 3 3 0 0 1 2 2 -Total # of neighbors = 415452 -Ave neighs/atom = 382.905 +Total # of neighbors = 408072 +Ave neighs/atom = 376.103 Ave special neighs/atom = 2.00922 -Neighbor list builds = 19838 -Dangerous builds = 2399 +Neighbor list builds = 4058 +Dangerous builds = 1 reset_timestep 0 variable lambda equal ramp(1.0,0.0) +variable q1 equal -0.24*v_lambda +variable q2 equal 0.06*v_lambda -fix fADAPT all adapt/fep 125000 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda after yes +fix ADAPT all adapt/fep 100000 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 after yes + +fix PRINT all print 100000 "adapt lambda = ${lambda} q1 = ${q1} q2 = ${q2}" variable dlambda equal -0.05 +variable dq1 equal -0.24*v_dlambda +variable dq2 equal 0.06*v_dlambda -compute cFEP all fep ${temp} pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda -compute cFEP all fep 300 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda +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 fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep10.lmp +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep10.lmp -# compute cRDF all rdf 100 3 3 3 4 4 4 -# fix fRDF all ave/time 2000 500 ${nsteps} c_cRDF file rdf.lammps mode vector +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 -group owater type 3 -360 atoms in group owater -compute cMSD owater msd -fix fMSD owater ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps -fix fMSD owater ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps - -dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz -dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz -dump_modify dCONF element C H O H - -run ${nsteps} -run 2500000 +run 2000000 PPPM initialization ... - G vector (1/distance) = 0.285843 + extracting TIP4P info from pair style + G vector (1/distance) = 0.285377 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0144796 - estimated relative force accuracy = 4.36047e-05 + estimated absolute RMS force accuracy = 0.0147399 + estimated relative force accuracy = 4.43888e-05 using double precision FFTs - 3d grid and FFT values/proc = 3696 675 + 3d grid and FFT values/proc = 2352 450 FEP settings ... temperature = 300.000000 tail no lj/cut/tip4p/long/soft lambda 1-2 3-4 -SHAKE stats (type/ave/delta) on step 0 - 2 0.95702 6.77971e-06 - 2 104.52 0.000683484 -Memory usage per processor = 7.22347 Mbytes + 1-1 charge + 2-2 charge +Memory usage per processor = 10.1761 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3247.2102 KinEng = 639.8384 Temp = 296.4814 -PotEng = -3887.0486 E_bond = 3.2728 E_angle = 3.1778 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8617 -E_coul = 27133.0899 E_long = -31744.4508 Press = 495.4427 -Volume = 10904.7238 -SHAKE stats (type/ave/delta) on step 5000 - 2 0.957006 5.3293e-06 - 2 104.52 0.00039328 ----------------- Step 5000 ----- CPU = 45.5096 (sec) ---------------- -TotEng = -3328.7892 KinEng = 646.1501 Temp = 299.4060 -PotEng = -3974.9392 E_bond = 1.0886 E_angle = 1.6626 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7802 -E_coul = 27003.3807 E_long = -31748.8513 Press = 573.3621 -Volume = 10840.7839 -SHAKE stats (type/ave/delta) on step 10000 - 2 0.956998 5.46421e-06 - 2 104.52 0.000480508 ----------------- Step 10000 ----- CPU = 90.4484 (sec) ---------------- -TotEng = -3272.8755 KinEng = 641.2280 Temp = 297.1253 -PotEng = -3914.1035 E_bond = 2.1268 E_angle = 1.6573 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.6168 -E_coul = 27157.1307 E_long = -31750.6350 Press = -990.4329 -Volume = 11054.5810 -SHAKE stats (type/ave/delta) on step 15000 - 2 0.957046 4.61567e-06 - 2 104.52 0.000379913 ----------------- Step 15000 ----- CPU = 136.1162 (sec) ---------------- -TotEng = -3294.2213 KinEng = 662.7668 Temp = 307.1057 -PotEng = -3956.9881 E_bond = 1.1292 E_angle = 0.6601 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.5853 -E_coul = 27020.2692 E_long = -31747.6317 Press = 460.5807 -Volume = 11072.5695 -SHAKE stats (type/ave/delta) on step 20000 - 2 0.957017 1.17793e-05 - 2 104.52 0.00142293 ----------------- Step 20000 ----- CPU = 182.0035 (sec) ---------------- -TotEng = -3324.7221 KinEng = 627.9593 Temp = 290.9770 -PotEng = -3952.6813 E_bond = 1.9203 E_angle = 1.6782 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8177 -E_coul = 27089.6518 E_long = -31751.7493 Press = -714.1644 -Volume = 10949.9409 -SHAKE stats (type/ave/delta) on step 25000 - 2 0.957015 1.08998e-05 - 2 104.52 0.00084596 ----------------- Step 25000 ----- CPU = 227.8742 (sec) ---------------- -TotEng = -3326.6643 KinEng = 624.1091 Temp = 289.1929 -PotEng = -3950.7734 E_bond = 0.4885 E_angle = 1.0690 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6619 -E_coul = 27040.9234 E_long = -31750.9162 Press = -72.0574 -Volume = 11118.6671 -SHAKE stats (type/ave/delta) on step 30000 - 2 0.957021 4.90626e-06 - 2 104.52 0.000473692 ----------------- Step 30000 ----- CPU = 276.5185 (sec) ---------------- -TotEng = -3294.0655 KinEng = 652.8037 Temp = 302.4891 -PotEng = -3946.8691 E_bond = 0.9685 E_angle = 0.5764 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1560 -E_coul = 27085.6421 E_long = -31750.2121 Press = -268.3681 -Volume = 10949.6104 -SHAKE stats (type/ave/delta) on step 35000 - 2 0.956949 7.6714e-06 - 2 104.52 0.000720106 ----------------- Step 35000 ----- CPU = 325.0597 (sec) ---------------- -TotEng = -3269.4196 KinEng = 649.7184 Temp = 301.0595 -PotEng = -3919.1381 E_bond = 0.6630 E_angle = 1.3398 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0998 -E_coul = 27098.1283 E_long = -31749.3690 Press = -186.1316 -Volume = 11080.6525 -SHAKE stats (type/ave/delta) on step 40000 - 2 0.957009 5.17228e-06 - 2 104.52 0.000421519 ----------------- Step 40000 ----- CPU = 372.6156 (sec) ---------------- -TotEng = -3309.5404 KinEng = 622.9128 Temp = 288.6386 -PotEng = -3932.4532 E_bond = 0.4226 E_angle = 1.1392 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.5519 -E_coul = 27096.1759 E_long = -31749.7428 Press = -258.8215 -Volume = 10955.3133 -SHAKE stats (type/ave/delta) on step 45000 - 2 0.957014 1.38139e-05 - 2 104.52 0.000841167 ----------------- Step 45000 ----- CPU = 420.6826 (sec) ---------------- -TotEng = -3276.4803 KinEng = 635.5688 Temp = 294.5030 -PotEng = -3912.0491 E_bond = 0.5522 E_angle = 1.4714 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7084 -E_coul = 27097.9383 E_long = -31751.7195 Press = 375.7500 -Volume = 10983.9489 -SHAKE stats (type/ave/delta) on step 50000 - 2 0.957023 1.20422e-05 - 2 104.52 0.000735749 ----------------- Step 50000 ----- CPU = 469.0110 (sec) ---------------- -TotEng = -3285.7677 KinEng = 661.1836 Temp = 306.3721 -PotEng = -3946.9513 E_bond = 0.9480 E_angle = 0.7063 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4610 -E_coul = 27097.6302 E_long = -31749.6968 Press = -621.4489 -Volume = 10944.8194 -SHAKE stats (type/ave/delta) on step 55000 - 2 0.957004 7.24893e-06 - 2 104.52 0.000724981 ----------------- Step 55000 ----- CPU = 517.4496 (sec) ---------------- -TotEng = -3339.8250 KinEng = 622.8481 Temp = 288.6086 -PotEng = -3962.6731 E_bond = 0.7279 E_angle = 1.2827 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.3027 -E_coul = 27033.0247 E_long = -31750.0111 Press = 19.5747 -Volume = 10929.8899 -SHAKE stats (type/ave/delta) on step 60000 - 2 0.956968 4.5319e-06 - 2 104.52 0.000389803 ----------------- Step 60000 ----- CPU = 565.1397 (sec) ---------------- -TotEng = -3236.3699 KinEng = 654.3300 Temp = 303.1963 -PotEng = -3890.6999 E_bond = 0.4361 E_angle = 3.5401 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.7237 -E_coul = 27174.9538 E_long = -31750.3536 Press = -1003.8314 -Volume = 11259.7929 -SHAKE stats (type/ave/delta) on step 65000 - 2 0.957002 9.59054e-06 - 2 104.52 0.000652025 ----------------- Step 65000 ----- CPU = 613.7904 (sec) ---------------- -TotEng = -3358.4575 KinEng = 607.3797 Temp = 281.4410 -PotEng = -3965.8372 E_bond = 0.7000 E_angle = 1.3040 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.9887 -E_coul = 27120.4998 E_long = -31750.3296 Press = -1801.2342 -Volume = 10906.6887 -SHAKE stats (type/ave/delta) on step 70000 - 2 0.956993 9.78417e-06 - 2 104.52 0.000905381 ----------------- Step 70000 ----- CPU = 662.2722 (sec) ---------------- -TotEng = -3312.1449 KinEng = 652.5030 Temp = 302.3498 -PotEng = -3964.6479 E_bond = 0.6436 E_angle = 2.0754 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.2935 -E_coul = 27095.9767 E_long = -31751.6371 Press = -874.7120 -Volume = 10907.3578 -SHAKE stats (type/ave/delta) on step 75000 - 2 0.957073 1.50218e-05 - 2 104.52 0.00162806 ----------------- Step 75000 ----- CPU = 711.5298 (sec) ---------------- -TotEng = -3334.2267 KinEng = 638.6677 Temp = 295.9389 -PotEng = -3972.8945 E_bond = 1.0645 E_angle = 1.3235 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2429 -E_coul = 27033.4360 E_long = -31749.9613 Press = -515.1539 -Volume = 11136.2031 -SHAKE stats (type/ave/delta) on step 80000 - 2 0.957003 7.45755e-06 - 2 104.52 0.000691201 ----------------- Step 80000 ----- CPU = 759.9303 (sec) ---------------- -TotEng = -3335.7725 KinEng = 626.7367 Temp = 290.4104 -PotEng = -3962.5092 E_bond = 2.8685 E_angle = 0.6226 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.1029 -E_coul = 27051.2021 E_long = -31750.3053 Press = -601.8767 -Volume = 11101.0980 -SHAKE stats (type/ave/delta) on step 85000 - 2 0.957029 1.10238e-05 - 2 104.52 0.000749527 ----------------- Step 85000 ----- CPU = 808.6125 (sec) ---------------- -TotEng = -3330.0000 KinEng = 658.0720 Temp = 304.9303 -PotEng = -3988.0720 E_bond = 0.6360 E_angle = 1.8798 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.9703 -E_coul = 26968.1900 E_long = -31750.7482 Press = 1099.8620 -Volume = 10755.7144 -SHAKE stats (type/ave/delta) on step 90000 - 2 0.95697 1.43365e-05 - 2 104.52 0.00170274 ----------------- Step 90000 ----- CPU = 858.3064 (sec) ---------------- -TotEng = -3290.7353 KinEng = 663.7198 Temp = 307.5473 -PotEng = -3954.4552 E_bond = 1.0773 E_angle = 0.9626 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1640 -E_coul = 27019.8799 E_long = -31747.5389 Press = 368.1956 -Volume = 11022.6419 -SHAKE stats (type/ave/delta) on step 95000 - 2 0.957065 5.92725e-06 - 2 104.52 0.000480869 ----------------- Step 95000 ----- CPU = 905.7862 (sec) ---------------- -TotEng = -3340.7689 KinEng = 665.1563 Temp = 308.2129 -PotEng = -4005.9252 E_bond = 1.7026 E_angle = 2.2508 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.0961 -E_coul = 26936.3642 E_long = -31749.3389 Press = 310.9459 -Volume = 11195.5041 -SHAKE stats (type/ave/delta) on step 100000 - 2 0.956972 1.18928e-05 - 2 104.52 0.000908584 ----------------- Step 100000 ----- CPU = 952.2954 (sec) ---------------- -TotEng = -3290.4582 KinEng = 648.3201 Temp = 300.4115 -PotEng = -3938.7783 E_bond = 1.9880 E_angle = 2.5035 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.5188 -E_coul = 27054.5048 E_long = -31747.2934 Press = 349.6091 -Volume = 10848.1692 -SHAKE stats (type/ave/delta) on step 105000 - 2 0.957001 4.46887e-06 - 2 104.52 0.000464883 ----------------- Step 105000 ----- CPU = 1000.2281 (sec) ---------------- -TotEng = -3261.0482 KinEng = 645.6134 Temp = 299.1573 -PotEng = -3906.6616 E_bond = 1.4367 E_angle = 2.4828 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6452 -E_coul = 27115.5333 E_long = -31745.7595 Press = 60.0830 -Volume = 10908.8270 -SHAKE stats (type/ave/delta) on step 110000 - 2 0.957008 5.08991e-06 - 2 104.52 0.000400631 ----------------- Step 110000 ----- CPU = 1048.7722 (sec) ---------------- -TotEng = -3290.5446 KinEng = 655.2759 Temp = 303.6346 -PotEng = -3945.8205 E_bond = 0.7073 E_angle = 3.2320 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2193 -E_coul = 27079.4973 E_long = -31747.4764 Press = -348.9313 -Volume = 10927.3663 -SHAKE stats (type/ave/delta) on step 115000 - 2 0.957073 1.31114e-05 - 2 104.52 0.000994278 ----------------- Step 115000 ----- CPU = 1096.1060 (sec) ---------------- -TotEng = -3247.8019 KinEng = 645.3595 Temp = 299.0397 -PotEng = -3893.1614 E_bond = 1.0227 E_angle = 1.8394 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3768 -E_coul = 27135.9720 E_long = -31748.3723 Press = -139.1882 -Volume = 10988.9364 -SHAKE stats (type/ave/delta) on step 120000 - 2 0.956963 1.22407e-05 - 2 104.52 0.00101767 ----------------- Step 120000 ----- CPU = 1142.7385 (sec) ---------------- -TotEng = -3326.2075 KinEng = 667.8754 Temp = 309.4729 -PotEng = -3994.0829 E_bond = 0.9796 E_angle = 0.4938 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.0574 -E_coul = 26979.1482 E_long = -31750.7620 Press = 867.0909 -Volume = 10691.9496 -SHAKE stats (type/ave/delta) on step 125000 - 2 0.956969 8.48042e-06 - 2 104.52 0.000652829 ----------------- Step 125000 ----- CPU = 1189.8122 (sec) ---------------- -TotEng = -3369.6461 KinEng = 607.1935 Temp = 281.3547 -PotEng = -3976.8396 E_bond = 1.7253 E_angle = 1.3966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.5606 -E_coul = 26979.1901 E_long = -31749.7123 Press = 784.3956 -Volume = 11023.8388 -SHAKE stats (type/ave/delta) on step 130000 - 2 0.957029 6.86644e-06 - 2 104.52 0.000546896 ----------------- Step 130000 ----- CPU = 1235.5860 (sec) ---------------- -TotEng = -3346.1426 KinEng = 625.7103 Temp = 289.9349 -PotEng = -3971.8529 E_bond = 2.4196 E_angle = 0.7407 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.9254 -E_coul = 26960.4332 E_long = -31747.3718 Press = 851.4283 -Volume = 11158.2507 -SHAKE stats (type/ave/delta) on step 135000 - 2 0.956942 4.56997e-06 - 2 104.52 0.000484739 ----------------- Step 135000 ----- CPU = 1281.3454 (sec) ---------------- -TotEng = -3234.1378 KinEng = 663.7213 Temp = 307.5480 -PotEng = -3897.8591 E_bond = 2.0042 E_angle = 1.0686 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7954 -E_coul = 27137.0489 E_long = -31749.7761 Press = -195.4821 -Volume = 10964.9293 -SHAKE stats (type/ave/delta) on step 140000 - 2 0.957003 4.30005e-06 - 2 104.52 0.000441202 ----------------- Step 140000 ----- CPU = 1328.8301 (sec) ---------------- -TotEng = -3277.0723 KinEng = 658.5756 Temp = 305.1636 -PotEng = -3935.6480 E_bond = 1.2870 E_angle = 1.4595 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.9399 -E_coul = 27099.3142 E_long = -31749.6487 Press = -335.4152 -Volume = 10970.6644 -SHAKE stats (type/ave/delta) on step 145000 - 2 0.95702 5.30404e-06 - 2 104.52 0.000343794 ----------------- Step 145000 ----- CPU = 1374.7816 (sec) ---------------- -TotEng = -3222.4427 KinEng = 686.1301 Temp = 317.9315 -PotEng = -3908.5728 E_bond = 1.6011 E_angle = 1.2112 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5763 -E_coul = 27146.1309 E_long = -31749.0922 Press = -580.1974 -Volume = 11099.5163 -SHAKE stats (type/ave/delta) on step 150000 - 2 0.956995 1.10593e-05 - 2 104.52 0.001621 ----------------- Step 150000 ----- CPU = 1421.1044 (sec) ---------------- -TotEng = -3338.3437 KinEng = 622.0886 Temp = 288.2567 -PotEng = -3960.4323 E_bond = 0.9418 E_angle = 1.1907 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3046 -E_coul = 27052.3009 E_long = -31751.1703 Press = -243.5676 -Volume = 11029.6355 -SHAKE stats (type/ave/delta) on step 155000 - 2 0.956935 6.66765e-06 - 2 104.52 0.000992935 ----------------- Step 155000 ----- CPU = 1469.3086 (sec) ---------------- -TotEng = -3327.5144 KinEng = 628.3036 Temp = 291.1365 -PotEng = -3955.8179 E_bond = 1.1414 E_angle = 1.0733 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.3621 -E_coul = 27032.5428 E_long = -31747.9375 Press = -25.4005 -Volume = 11021.1240 -SHAKE stats (type/ave/delta) on step 160000 - 2 0.956993 7.36367e-06 - 2 104.52 0.000778261 ----------------- Step 160000 ----- CPU = 1518.0855 (sec) ---------------- -TotEng = -3230.2194 KinEng = 660.0671 Temp = 305.8548 -PotEng = -3890.2866 E_bond = 1.0473 E_angle = 1.7241 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6471 -E_coul = 27115.4422 E_long = -31747.1473 Press = 369.1288 -Volume = 11095.2683 -SHAKE stats (type/ave/delta) on step 165000 - 2 0.957046 4.8178e-06 - 2 104.52 0.000470275 ----------------- Step 165000 ----- CPU = 1567.2691 (sec) ---------------- -TotEng = -3347.1770 KinEng = 606.1281 Temp = 280.8611 -PotEng = -3953.3051 E_bond = 1.2118 E_angle = 0.8073 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2242 -E_coul = 27083.2335 E_long = -31751.7818 Press = -1137.7944 -Volume = 11262.4202 -SHAKE stats (type/ave/delta) on step 170000 - 2 0.956992 5.46091e-06 - 2 104.52 0.000395393 ----------------- Step 170000 ----- CPU = 1616.4030 (sec) ---------------- -TotEng = -3325.7139 KinEng = 624.8087 Temp = 289.5171 -PotEng = -3950.5226 E_bond = 0.7709 E_angle = 1.0498 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5154 -E_coul = 27043.4095 E_long = -31748.2682 Press = 109.4759 -Volume = 11041.9061 -SHAKE stats (type/ave/delta) on step 175000 - 2 0.956958 4.96276e-06 - 2 104.52 0.000459165 ----------------- Step 175000 ----- CPU = 1664.3671 (sec) ---------------- -TotEng = -3291.1527 KinEng = 657.5078 Temp = 304.6688 -PotEng = -3948.6605 E_bond = 0.9916 E_angle = 3.6192 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.3226 -E_coul = 26994.3911 E_long = -31746.9851 Press = 932.0161 -Volume = 11100.7241 -SHAKE stats (type/ave/delta) on step 180000 - 2 0.957024 7.4436e-06 - 2 104.52 0.000775609 ----------------- Step 180000 ----- CPU = 1712.8459 (sec) ---------------- -TotEng = -3272.3691 KinEng = 654.0577 Temp = 303.0702 -PotEng = -3926.4268 E_bond = 0.3313 E_angle = 0.7128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3180 -E_coul = 27056.7865 E_long = -31750.5753 Press = 679.3884 -Volume = 11084.5732 -SHAKE stats (type/ave/delta) on step 185000 - 2 0.956997 5.20189e-06 - 2 104.52 0.000449568 ----------------- Step 185000 ----- CPU = 1761.0884 (sec) ---------------- -TotEng = -3322.2657 KinEng = 627.6668 Temp = 290.8414 -PotEng = -3949.9325 E_bond = 1.9822 E_angle = 0.3252 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7149 -E_coul = 27079.7376 E_long = -31747.6924 Press = -667.0362 -Volume = 11043.3960 -SHAKE stats (type/ave/delta) on step 190000 - 2 0.957022 6.24639e-06 - 2 104.52 0.000420586 ----------------- Step 190000 ----- CPU = 1809.3339 (sec) ---------------- -TotEng = -3275.7210 KinEng = 666.9271 Temp = 309.0334 -PotEng = -3942.6481 E_bond = 0.2902 E_angle = 0.4664 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4867 -E_coul = 27071.7353 E_long = -31750.6267 Press = -370.8971 -Volume = 11117.6373 -SHAKE stats (type/ave/delta) on step 195000 - 2 0.957018 5.36032e-06 - 2 104.52 0.000518591 ----------------- Step 195000 ----- CPU = 1857.3217 (sec) ---------------- -TotEng = -3353.7421 KinEng = 626.3395 Temp = 290.2264 -PotEng = -3980.0815 E_bond = 0.4161 E_angle = 0.4946 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.3556 -E_coul = 27023.5625 E_long = -31747.9102 Press = -169.4176 -Volume = 10886.3999 -SHAKE stats (type/ave/delta) on step 200000 - 2 0.957014 6.28349e-06 - 2 104.52 0.000535107 ----------------- Step 200000 ----- CPU = 1904.9512 (sec) ---------------- -TotEng = -3345.2895 KinEng = 612.1480 Temp = 283.6505 -PotEng = -3957.4374 E_bond = 0.3691 E_angle = 1.0967 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.6137 -E_coul = 27049.3334 E_long = -31749.8503 Press = -70.4500 -Volume = 10987.3856 -SHAKE stats (type/ave/delta) on step 205000 - 2 0.957007 4.79586e-06 - 2 104.52 0.000485412 ----------------- Step 205000 ----- CPU = 1952.0817 (sec) ---------------- -TotEng = -3292.5795 KinEng = 647.8945 Temp = 300.2143 -PotEng = -3940.4740 E_bond = 1.7038 E_angle = 2.4070 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5687 -E_coul = 27060.5998 E_long = -31750.7533 Press = -600.3070 -Volume = 11320.2093 -SHAKE stats (type/ave/delta) on step 210000 - 2 0.95693 5.60052e-06 - 2 104.52 0.00041251 ----------------- Step 210000 ----- CPU = 1998.5632 (sec) ---------------- -TotEng = -3320.0188 KinEng = 628.7497 Temp = 291.3432 -PotEng = -3948.7685 E_bond = 0.5943 E_angle = 2.0010 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5023 -E_coul = 27083.1230 E_long = -31751.9890 Press = -485.7910 -Volume = 10967.5934 -SHAKE stats (type/ave/delta) on step 215000 - 2 0.956989 1.26509e-05 - 2 104.52 0.000898602 ----------------- Step 215000 ----- CPU = 2044.6924 (sec) ---------------- -TotEng = -3266.4219 KinEng = 660.9972 Temp = 306.2857 -PotEng = -3927.4191 E_bond = 0.4672 E_angle = 1.0278 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7423 -E_coul = 27086.1920 E_long = -31745.8484 Press = -264.2995 -Volume = 11238.7921 -SHAKE stats (type/ave/delta) on step 220000 - 2 0.956891 7.35901e-06 - 2 104.52 0.000614334 ----------------- Step 220000 ----- CPU = 2092.0889 (sec) ---------------- -TotEng = -3265.6552 KinEng = 657.8149 Temp = 304.8112 -PotEng = -3923.4702 E_bond = 0.9198 E_angle = 0.7419 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.4101 -E_coul = 27108.5515 E_long = -31749.0935 Press = 62.6629 -Volume = 10969.5615 -SHAKE stats (type/ave/delta) on step 225000 - 2 0.957012 9.19435e-06 - 2 104.52 0.000581163 ----------------- Step 225000 ----- CPU = 2140.3165 (sec) ---------------- -TotEng = -3310.6139 KinEng = 656.0693 Temp = 304.0023 -PotEng = -3966.6832 E_bond = 1.6220 E_angle = 0.8703 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.7102 -E_coul = 26979.6206 E_long = -31748.5063 Press = 576.4573 -Volume = 11127.3204 -SHAKE stats (type/ave/delta) on step 230000 - 2 0.95704 7.77158e-06 - 2 104.52 0.000630951 ----------------- Step 230000 ----- CPU = 2188.4118 (sec) ---------------- -TotEng = -3383.7164 KinEng = 655.0778 Temp = 303.5429 -PotEng = -4038.7942 E_bond = 0.8227 E_angle = 0.9987 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 863.2931 -E_coul = 26846.1844 E_long = -31750.0931 Press = 1740.9036 -Volume = 10903.8076 -SHAKE stats (type/ave/delta) on step 235000 - 2 0.957018 6.24246e-06 - 2 104.52 0.000403646 ----------------- Step 235000 ----- CPU = 2236.0129 (sec) ---------------- -TotEng = -3266.4215 KinEng = 685.0196 Temp = 317.4169 -PotEng = -3951.4411 E_bond = 0.9463 E_angle = 4.2776 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.9400 -E_coul = 26993.8657 E_long = -31747.4706 Press = 1273.1553 -Volume = 10968.4652 -SHAKE stats (type/ave/delta) on step 240000 - 2 0.957024 4.56796e-06 - 2 104.52 0.000493475 ----------------- Step 240000 ----- CPU = 2284.3185 (sec) ---------------- -TotEng = -3279.6315 KinEng = 662.3536 Temp = 306.9142 -PotEng = -3941.9851 E_bond = 0.5754 E_angle = 2.1602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6550 -E_coul = 27099.5533 E_long = -31749.9290 Press = -636.6149 -Volume = 11028.5031 -SHAKE stats (type/ave/delta) on step 245000 - 2 0.95698 8.8357e-06 - 2 104.52 0.000620858 ----------------- Step 245000 ----- CPU = 2332.5433 (sec) ---------------- -TotEng = -3352.4158 KinEng = 633.2722 Temp = 293.4388 -PotEng = -3985.6880 E_bond = 1.0328 E_angle = 1.0634 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2770 -E_coul = 27005.9696 E_long = -31752.0307 Press = -27.3091 -Volume = 11078.1248 -SHAKE stats (type/ave/delta) on step 250000 - 2 0.956981 7.45741e-06 - 2 104.52 0.000469078 ----------------- Step 250000 ----- CPU = 2380.7226 (sec) ---------------- -TotEng = -3292.1192 KinEng = 653.8512 Temp = 302.9745 -PotEng = -3945.9704 E_bond = 0.0910 E_angle = 1.9782 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7833 -E_coul = 27044.3551 E_long = -31748.1782 Press = 517.3284 -Volume = 10927.5805 -SHAKE stats (type/ave/delta) on step 255000 - 2 0.956934 9.361e-06 - 2 104.52 0.00071429 ----------------- Step 255000 ----- CPU = 2426.8396 (sec) ---------------- -TotEng = -3334.9975 KinEng = 659.1450 Temp = 305.4275 -PotEng = -3994.1425 E_bond = 1.0075 E_angle = 1.0610 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1365 -E_coul = 27020.1084 E_long = -31751.4559 Press = -724.5508 -Volume = 11073.3493 -SHAKE stats (type/ave/delta) on step 260000 - 2 0.956943 1.86214e-05 - 2 104.52 0.00190242 ----------------- Step 260000 ----- CPU = 2472.0105 (sec) ---------------- -TotEng = -3263.2816 KinEng = 641.6661 Temp = 297.3283 -PotEng = -3904.9477 E_bond = 2.7691 E_angle = 1.9615 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6586 -E_coul = 27123.6505 E_long = -31745.9873 Press = -424.6986 -Volume = 11036.8358 -SHAKE stats (type/ave/delta) on step 265000 - 2 0.957024 6.72792e-06 - 2 104.52 0.000577036 ----------------- Step 265000 ----- CPU = 2517.5365 (sec) ---------------- -TotEng = -3252.3239 KinEng = 669.2865 Temp = 310.1267 -PotEng = -3921.6104 E_bond = 0.9275 E_angle = 1.0022 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7141 -E_coul = 27119.7593 E_long = -31750.0135 Press = -781.2370 -Volume = 11085.2690 -SHAKE stats (type/ave/delta) on step 270000 - 2 0.957009 4.77745e-06 - 2 104.52 0.000462287 ----------------- Step 270000 ----- CPU = 2564.1481 (sec) ---------------- -TotEng = -3283.9143 KinEng = 620.5400 Temp = 287.5391 -PotEng = -3904.4543 E_bond = 2.0535 E_angle = 2.9443 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0589 -E_coul = 27120.4990 E_long = -31751.0100 Press = -255.6552 -Volume = 11027.6826 -SHAKE stats (type/ave/delta) on step 275000 - 2 0.956961 4.62823e-06 - 2 104.52 0.000472888 ----------------- Step 275000 ----- CPU = 2610.0869 (sec) ---------------- -TotEng = -3330.9557 KinEng = 644.5017 Temp = 298.6422 -PotEng = -3975.4574 E_bond = 2.9454 E_angle = 3.7035 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9219 -E_coul = 27005.4981 E_long = -31751.5263 Press = -143.6383 -Volume = 11039.7976 -SHAKE stats (type/ave/delta) on step 280000 - 2 0.957042 8.62034e-06 - 2 104.52 0.000751147 ----------------- Step 280000 ----- CPU = 2658.9442 (sec) ---------------- -TotEng = -3342.0853 KinEng = 643.1368 Temp = 298.0098 -PotEng = -3985.2221 E_bond = 2.1526 E_angle = 1.0425 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.2769 -E_coul = 26958.3312 E_long = -31750.0253 Press = 718.8800 -Volume = 11192.2348 -SHAKE stats (type/ave/delta) on step 285000 - 2 0.956979 8.35483e-06 - 2 104.52 0.000501818 ----------------- Step 285000 ----- CPU = 2707.4203 (sec) ---------------- -TotEng = -3368.5605 KinEng = 610.5378 Temp = 282.9044 -PotEng = -3979.0984 E_bond = 1.1167 E_angle = 0.8412 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.9234 -E_coul = 26972.8575 E_long = -31749.8373 Press = 760.5359 -Volume = 10887.8174 -SHAKE stats (type/ave/delta) on step 290000 - 2 0.956978 5.9524e-06 - 2 104.52 0.000495056 ----------------- Step 290000 ----- CPU = 2755.8257 (sec) ---------------- -TotEng = -3305.0463 KinEng = 638.7748 Temp = 295.9885 -PotEng = -3943.8211 E_bond = 1.0270 E_angle = 0.9491 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4449 -E_coul = 27036.7917 E_long = -31748.0338 Press = 122.1167 -Volume = 11093.0372 -SHAKE stats (type/ave/delta) on step 295000 - 2 0.95703 7.44122e-06 - 2 104.52 0.000436681 ----------------- Step 295000 ----- CPU = 2804.6385 (sec) ---------------- -TotEng = -3179.4777 KinEng = 705.4471 Temp = 326.8825 -PotEng = -3884.9249 E_bond = 2.6894 E_angle = 1.4273 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.2326 -E_coul = 27161.6732 E_long = -31748.9474 Press = -552.6314 -Volume = 11227.0467 -SHAKE stats (type/ave/delta) on step 300000 - 2 0.956928 1.09209e-05 - 2 104.52 0.000801304 ----------------- Step 300000 ----- CPU = 2852.5451 (sec) ---------------- -TotEng = -3321.9317 KinEng = 671.0667 Temp = 310.9516 -PotEng = -3992.9984 E_bond = 0.4412 E_angle = 2.1751 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8605 -E_coul = 27004.5044 E_long = -31750.9796 Press = 163.3873 -Volume = 10735.6887 -SHAKE stats (type/ave/delta) on step 305000 - 2 0.95697 9.19645e-06 - 2 104.52 0.000729526 ----------------- Step 305000 ----- CPU = 2901.1418 (sec) ---------------- -TotEng = -3274.3677 KinEng = 661.0894 Temp = 306.3285 -PotEng = -3935.4571 E_bond = 0.9514 E_angle = 2.2141 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.9085 -E_coul = 27127.6399 E_long = -31749.1710 Press = -995.4156 -Volume = 10923.0223 -SHAKE stats (type/ave/delta) on step 310000 - 2 0.957 8.11489e-06 - 2 104.52 0.000882888 ----------------- Step 310000 ----- CPU = 2948.7836 (sec) ---------------- -TotEng = -3261.6237 KinEng = 648.5459 Temp = 300.5162 -PotEng = -3910.1696 E_bond = 0.4482 E_angle = 3.0468 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4580 -E_coul = 27098.1739 E_long = -31748.2965 Press = 584.2417 -Volume = 10895.4264 -SHAKE stats (type/ave/delta) on step 315000 - 2 0.957031 8.61433e-06 - 2 104.52 0.000613011 ----------------- Step 315000 ----- CPU = 2996.7182 (sec) ---------------- -TotEng = -3274.2924 KinEng = 636.8310 Temp = 295.0879 -PotEng = -3911.1235 E_bond = 1.6545 E_angle = 1.6024 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.4381 -E_coul = 27035.8176 E_long = -31747.6359 Press = 1332.0208 -Volume = 11029.3418 -SHAKE stats (type/ave/delta) on step 320000 - 2 0.956965 6.61774e-06 - 2 104.52 0.000389234 ----------------- Step 320000 ----- CPU = 3044.6858 (sec) ---------------- -TotEng = -3283.0436 KinEng = 655.7666 Temp = 303.8620 -PotEng = -3938.8102 E_bond = 0.7906 E_angle = 1.0132 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.9311 -E_coul = 27028.4820 E_long = -31750.0271 Press = 775.9268 -Volume = 10932.8224 -SHAKE stats (type/ave/delta) on step 325000 - 2 0.957008 7.97058e-06 - 2 104.52 0.000634735 ----------------- Step 325000 ----- CPU = 3093.8064 (sec) ---------------- -TotEng = -3336.9447 KinEng = 616.5134 Temp = 285.6733 -PotEng = -3953.4580 E_bond = 1.3760 E_angle = 2.9968 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5853 -E_coul = 27029.3635 E_long = -31747.7797 Press = 248.8050 -Volume = 11072.0321 -SHAKE stats (type/ave/delta) on step 330000 - 2 0.957034 8.52382e-06 - 2 104.52 0.000656581 ----------------- Step 330000 ----- CPU = 3140.6271 (sec) ---------------- -TotEng = -3330.6853 KinEng = 636.0576 Temp = 294.7295 -PotEng = -3966.7429 E_bond = 0.5342 E_angle = 3.3002 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7484 -E_coul = 27045.0678 E_long = -31750.3934 Press = -300.7077 -Volume = 10948.2151 -SHAKE stats (type/ave/delta) on step 335000 - 2 0.957064 4.98434e-06 - 2 104.52 0.000387362 ----------------- Step 335000 ----- CPU = 3187.5662 (sec) ---------------- -TotEng = -3261.6421 KinEng = 656.6228 Temp = 304.2588 -PotEng = -3918.2649 E_bond = 1.4537 E_angle = 1.8371 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9197 -E_coul = 27130.1701 E_long = -31747.6456 Press = -521.0231 -Volume = 11073.2272 -SHAKE stats (type/ave/delta) on step 340000 - 2 0.956994 5.41777e-06 - 2 104.52 0.000497943 ----------------- Step 340000 ----- CPU = 3234.7046 (sec) ---------------- -TotEng = -3298.4111 KinEng = 617.3770 Temp = 286.0735 -PotEng = -3915.7882 E_bond = 0.2042 E_angle = 2.3615 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.8125 -E_coul = 27073.7001 E_long = -31749.8665 Press = 378.7470 -Volume = 11016.7251 -SHAKE stats (type/ave/delta) on step 345000 - 2 0.957008 9.11994e-06 - 2 104.52 0.000624699 ----------------- Step 345000 ----- CPU = 3282.1319 (sec) ---------------- -TotEng = -3333.8249 KinEng = 621.1502 Temp = 287.8218 -PotEng = -3954.9751 E_bond = 0.5810 E_angle = 1.1151 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.8840 -E_coul = 27000.5272 E_long = -31749.0823 Press = 1228.1792 -Volume = 10711.7871 -SHAKE stats (type/ave/delta) on step 350000 - 2 0.957005 7.34847e-06 - 2 104.52 0.000751973 ----------------- Step 350000 ----- CPU = 3329.3212 (sec) ---------------- -TotEng = -3292.6960 KinEng = 642.0544 Temp = 297.5082 -PotEng = -3934.7504 E_bond = 0.6312 E_angle = 0.8597 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.5802 -E_coul = 27108.1131 E_long = -31750.9345 Press = -582.0475 -Volume = 11054.8495 -SHAKE stats (type/ave/delta) on step 355000 - 2 0.957 6.92278e-06 - 2 104.52 0.000616718 ----------------- Step 355000 ----- CPU = 3377.1709 (sec) ---------------- -TotEng = -3270.0417 KinEng = 637.5996 Temp = 295.4440 -PotEng = -3907.6413 E_bond = 1.0201 E_angle = 1.9555 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.0794 -E_coul = 27117.0813 E_long = -31750.7776 Press = 142.2478 -Volume = 10912.8212 -SHAKE stats (type/ave/delta) on step 360000 - 2 0.957039 6.96565e-06 - 2 104.52 0.000591875 ----------------- Step 360000 ----- CPU = 3425.2886 (sec) ---------------- -TotEng = -3399.5568 KinEng = 618.1774 Temp = 286.4443 -PotEng = -4017.7342 E_bond = 1.5462 E_angle = 1.4477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9659 -E_coul = 26928.4846 E_long = -31751.1786 Press = 772.5393 -Volume = 10909.4803 -SHAKE stats (type/ave/delta) on step 365000 - 2 0.957009 4.56603e-06 - 2 104.52 0.000433312 ----------------- Step 365000 ----- CPU = 3473.5644 (sec) ---------------- -TotEng = -3287.5736 KinEng = 674.6592 Temp = 312.6163 -PotEng = -3962.2328 E_bond = 0.9587 E_angle = 2.6947 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0727 -E_coul = 27073.4764 E_long = -31752.4353 Press = -508.2948 -Volume = 11132.4568 -SHAKE stats (type/ave/delta) on step 370000 - 2 0.956932 6.08915e-06 - 2 104.52 0.000433611 ----------------- Step 370000 ----- CPU = 3521.9928 (sec) ---------------- -TotEng = -3327.8885 KinEng = 642.7068 Temp = 297.8105 -PotEng = -3970.5953 E_bond = 0.4921 E_angle = 1.2832 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.2375 -E_coul = 27056.6075 E_long = -31752.2156 Press = -100.4839 -Volume = 10883.9428 -SHAKE stats (type/ave/delta) on step 375000 - 2 0.957039 7.89585e-06 - 2 104.52 0.000652752 ----------------- Step 375000 ----- CPU = 3569.9388 (sec) ---------------- -TotEng = -3263.1497 KinEng = 650.4043 Temp = 301.3773 -PotEng = -3913.5540 E_bond = 2.9221 E_angle = 2.1629 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5396 -E_coul = 27112.7688 E_long = -31748.9474 Press = -190.5868 -Volume = 10966.1699 -SHAKE stats (type/ave/delta) on step 380000 - 2 0.95696 6.12165e-06 - 2 104.52 0.000394455 ----------------- Step 380000 ----- CPU = 3614.7898 (sec) ---------------- -TotEng = -3324.8790 KinEng = 616.4880 Temp = 285.6615 -PotEng = -3941.3671 E_bond = 2.6669 E_angle = 0.9145 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8742 -E_coul = 27031.2859 E_long = -31750.1086 Press = 776.5821 -Volume = 10838.4121 -SHAKE stats (type/ave/delta) on step 385000 - 2 0.957001 7.0625e-06 - 2 104.52 0.000861248 ----------------- Step 385000 ----- CPU = 3661.4492 (sec) ---------------- -TotEng = -3278.1163 KinEng = 661.6048 Temp = 306.5672 -PotEng = -3939.7210 E_bond = 1.2135 E_angle = 1.5764 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1629 -E_coul = 27052.7951 E_long = -31747.4690 Press = -169.6840 -Volume = 11386.3478 -SHAKE stats (type/ave/delta) on step 390000 - 2 0.957002 1.0713e-05 - 2 104.52 0.000683249 ----------------- Step 390000 ----- CPU = 3708.8853 (sec) ---------------- -TotEng = -3267.7720 KinEng = 626.2092 Temp = 290.1660 -PotEng = -3893.9812 E_bond = 1.8657 E_angle = 2.7700 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.3409 -E_coul = 27091.4602 E_long = -31750.4181 Press = 880.6337 -Volume = 10851.7573 -SHAKE stats (type/ave/delta) on step 395000 - 2 0.956974 8.09384e-06 - 2 104.52 0.00056612 ----------------- Step 395000 ----- CPU = 3753.9600 (sec) ---------------- -TotEng = -3263.9410 KinEng = 656.1233 Temp = 304.0273 -PotEng = -3920.0643 E_bond = 1.1398 E_angle = 2.4527 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7487 -E_coul = 27068.6027 E_long = -31749.0082 Press = 607.4166 -Volume = 11006.0441 -SHAKE stats (type/ave/delta) on step 400000 - 2 0.956955 1.24119e-05 - 2 104.52 0.00105207 ----------------- Step 400000 ----- CPU = 3798.4266 (sec) ---------------- -TotEng = -3318.4945 KinEng = 646.2975 Temp = 299.4743 -PotEng = -3964.7920 E_bond = 0.3614 E_angle = 1.2428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7450 -E_coul = 27056.7740 E_long = -31750.9152 Press = -408.1886 -Volume = 10914.7556 -SHAKE stats (type/ave/delta) on step 405000 - 2 0.957002 8.08105e-06 - 2 104.52 0.000768119 ----------------- Step 405000 ----- CPU = 3845.9456 (sec) ---------------- -TotEng = -3293.6700 KinEng = 665.4986 Temp = 308.3715 -PotEng = -3959.1686 E_bond = 1.0975 E_angle = 1.1811 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4164 -E_coul = 27043.5475 E_long = -31748.4110 Press = -528.5450 -Volume = 11224.4591 -SHAKE stats (type/ave/delta) on step 410000 - 2 0.957008 2.37257e-05 - 2 104.52 0.00199547 ----------------- Step 410000 ----- CPU = 3894.1988 (sec) ---------------- -TotEng = -3310.9998 KinEng = 679.6436 Temp = 314.9259 -PotEng = -3990.6434 E_bond = 0.6358 E_angle = 0.2885 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.8299 -E_coul = 27019.1440 E_long = -31750.5415 Press = -387.4516 -Volume = 11199.8948 -SHAKE stats (type/ave/delta) on step 415000 - 2 0.957036 5.54224e-06 - 2 104.52 0.000653227 ----------------- Step 415000 ----- CPU = 3941.8006 (sec) ---------------- -TotEng = -3239.4325 KinEng = 664.4673 Temp = 307.8936 -PotEng = -3903.8998 E_bond = 0.7249 E_angle = 1.9993 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5357 -E_coul = 27099.6052 E_long = -31747.7649 Press = 471.8889 -Volume = 10921.0991 -SHAKE stats (type/ave/delta) on step 420000 - 2 0.957047 8.2591e-06 - 2 104.52 0.000611352 ----------------- Step 420000 ----- CPU = 3990.2871 (sec) ---------------- -TotEng = -3306.7445 KinEng = 640.1817 Temp = 296.6405 -PotEng = -3946.9262 E_bond = 0.2179 E_angle = 0.9053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.0904 -E_coul = 27023.5488 E_long = -31747.6886 Press = 543.6484 -Volume = 11052.8836 -SHAKE stats (type/ave/delta) on step 425000 - 2 0.956983 5.91051e-06 - 2 104.52 0.000438515 ----------------- Step 425000 ----- CPU = 4038.5855 (sec) ---------------- -TotEng = -3226.3218 KinEng = 655.7716 Temp = 303.8643 -PotEng = -3882.0934 E_bond = 0.6854 E_angle = 2.1388 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.4523 -E_coul = 27194.1972 E_long = -31746.5673 Press = -875.1454 -Volume = 11021.6694 -SHAKE stats (type/ave/delta) on step 430000 - 2 0.957017 6.27754e-06 - 2 104.52 0.000846217 ----------------- Step 430000 ----- CPU = 4087.4529 (sec) ---------------- -TotEng = -3317.0833 KinEng = 662.5613 Temp = 307.0105 -PotEng = -3979.6446 E_bond = 1.0053 E_angle = 3.4421 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2793 -E_coul = 27011.2955 E_long = -31751.6668 Press = -31.5796 -Volume = 11045.6413 -SHAKE stats (type/ave/delta) on step 435000 - 2 0.956958 6.67084e-06 - 2 104.52 0.000420311 ----------------- Step 435000 ----- CPU = 4139.2312 (sec) ---------------- -TotEng = -3194.9213 KinEng = 669.1359 Temp = 310.0569 -PotEng = -3864.0571 E_bond = 1.4634 E_angle = 1.0099 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0665 -E_coul = 27183.4780 E_long = -31750.0750 Press = 136.4888 -Volume = 11064.3028 -SHAKE stats (type/ave/delta) on step 440000 - 2 0.956941 6.82295e-06 - 2 104.52 0.0006663 ----------------- Step 440000 ----- CPU = 4187.7512 (sec) ---------------- -TotEng = -3297.8755 KinEng = 648.7666 Temp = 300.6184 -PotEng = -3946.6421 E_bond = 0.3222 E_angle = 2.5476 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0648 -E_coul = 27070.7696 E_long = -31750.3463 Press = 173.7186 -Volume = 10899.0980 -SHAKE stats (type/ave/delta) on step 445000 - 2 0.957072 1.34671e-05 - 2 104.52 0.00114004 ----------------- Step 445000 ----- CPU = 4235.7718 (sec) ---------------- -TotEng = -3319.3102 KinEng = 635.0564 Temp = 294.2656 -PotEng = -3954.3666 E_bond = 3.7101 E_angle = 3.1160 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9784 -E_coul = 27042.6198 E_long = -31750.7910 Press = -185.7558 -Volume = 10903.3423 -SHAKE stats (type/ave/delta) on step 450000 - 2 0.957022 5.283e-06 - 2 104.52 0.000468379 ----------------- Step 450000 ----- CPU = 4283.8143 (sec) ---------------- -TotEng = -3236.9376 KinEng = 684.7570 Temp = 317.2953 -PotEng = -3921.6946 E_bond = 1.7776 E_angle = 1.5874 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0312 -E_coul = 27122.3718 E_long = -31747.4626 Press = -371.6691 -Volume = 10911.9193 -SHAKE stats (type/ave/delta) on step 455000 - 2 0.957055 5.28283e-06 - 2 104.52 0.0004663 ----------------- Step 455000 ----- CPU = 4331.9531 (sec) ---------------- -TotEng = -3247.3522 KinEng = 658.5552 Temp = 305.1542 -PotEng = -3905.9073 E_bond = 0.9251 E_angle = 1.1303 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.3776 -E_coul = 27048.6841 E_long = -31748.0245 Press = 1266.7667 -Volume = 10981.7733 -SHAKE stats (type/ave/delta) on step 460000 - 2 0.957063 4.46837e-06 - 2 104.52 0.000399148 ----------------- Step 460000 ----- CPU = 4379.0172 (sec) ---------------- -TotEng = -3286.0664 KinEng = 653.2839 Temp = 302.7116 -PotEng = -3939.3502 E_bond = 0.7958 E_angle = 1.3654 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.0866 -E_coul = 27111.5358 E_long = -31749.1338 Press = -857.3865 -Volume = 11100.5829 -SHAKE stats (type/ave/delta) on step 465000 - 2 0.956986 4.37291e-06 - 2 104.52 0.000473375 ----------------- Step 465000 ----- CPU = 4427.6541 (sec) ---------------- -TotEng = -3281.0027 KinEng = 629.1479 Temp = 291.5277 -PotEng = -3910.1506 E_bond = 0.9247 E_angle = 2.5504 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6284 -E_coul = 27090.6612 E_long = -31748.9152 Press = 527.8831 -Volume = 10864.5328 -SHAKE stats (type/ave/delta) on step 470000 - 2 0.957016 4.82846e-06 - 2 104.52 0.000379469 ----------------- Step 470000 ----- CPU = 4475.5428 (sec) ---------------- -TotEng = -3256.5514 KinEng = 665.3249 Temp = 308.2911 -PotEng = -3921.8764 E_bond = 0.6730 E_angle = 1.0311 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.9754 -E_coul = 27039.6767 E_long = -31750.2326 Press = 1968.1166 -Volume = 10664.8089 -SHAKE stats (type/ave/delta) on step 475000 - 2 0.956954 6.39101e-06 - 2 104.52 0.00048447 ----------------- Step 475000 ----- CPU = 4523.2091 (sec) ---------------- -TotEng = -3315.3128 KinEng = 656.7892 Temp = 304.3359 -PotEng = -3972.1020 E_bond = 0.6097 E_angle = 2.6674 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7382 -E_coul = 27017.5828 E_long = -31749.7001 Press = 57.8485 -Volume = 11059.1161 -SHAKE stats (type/ave/delta) on step 480000 - 2 0.957012 6.67e-06 - 2 104.52 0.000743037 ----------------- Step 480000 ----- CPU = 4571.3509 (sec) ---------------- -TotEng = -3312.2122 KinEng = 627.5186 Temp = 290.7728 -PotEng = -3939.7308 E_bond = 0.7224 E_angle = 1.3956 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1565 -E_coul = 27072.9062 E_long = -31748.9115 Press = 208.7939 -Volume = 10814.2904 -SHAKE stats (type/ave/delta) on step 485000 - 2 0.956974 5.04947e-06 - 2 104.52 0.00042508 ----------------- Step 485000 ----- CPU = 4619.3338 (sec) ---------------- -TotEng = -3291.1653 KinEng = 634.7769 Temp = 294.1360 -PotEng = -3925.9422 E_bond = 1.2151 E_angle = 0.7048 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7067 -E_coul = 27067.2415 E_long = -31749.8104 Press = 340.8501 -Volume = 11213.1833 -SHAKE stats (type/ave/delta) on step 490000 - 2 0.956956 5.44394e-06 - 2 104.52 0.000414523 ----------------- Step 490000 ----- CPU = 4667.8337 (sec) ---------------- -TotEng = -3261.5866 KinEng = 661.1601 Temp = 306.3612 -PotEng = -3922.7467 E_bond = 1.7023 E_angle = 1.1184 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.7942 -E_coul = 27116.7521 E_long = -31752.1136 Press = -592.6873 -Volume = 11195.5288 -SHAKE stats (type/ave/delta) on step 495000 - 2 0.957025 4.55794e-06 - 2 104.52 0.000416897 ----------------- Step 495000 ----- CPU = 4716.6006 (sec) ---------------- -TotEng = -3338.7241 KinEng = 623.0745 Temp = 288.7135 -PotEng = -3961.7986 E_bond = 1.1768 E_angle = 0.7073 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7901 -E_coul = 27045.3321 E_long = -31748.8049 Press = -529.7957 -Volume = 11250.8097 -SHAKE stats (type/ave/delta) on step 500000 - 2 0.956994 6.5933e-06 - 2 104.52 0.000545463 ----------------- Step 500000 ----- CPU = 4764.1981 (sec) ---------------- -TotEng = -3328.1159 KinEng = 646.7981 Temp = 299.7063 -PotEng = -3974.9139 E_bond = 0.4740 E_angle = 1.4458 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9178 -E_coul = 27031.1751 E_long = -31749.9267 Press = 171.7181 -Volume = 10863.6002 -SHAKE stats (type/ave/delta) on step 505000 - 2 0.956948 5.08354e-06 - 2 104.52 0.000541127 ----------------- Step 505000 ----- CPU = 4810.0397 (sec) ---------------- -TotEng = -3242.4815 KinEng = 653.0142 Temp = 302.5867 -PotEng = -3895.4957 E_bond = 0.3064 E_angle = 1.0084 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.3506 -E_coul = 27131.2086 E_long = -31749.3697 Press = -24.4129 -Volume = 10967.4622 -SHAKE stats (type/ave/delta) on step 510000 - 2 0.957029 4.07198e-06 - 2 104.52 0.000382323 ----------------- Step 510000 ----- CPU = 4856.3721 (sec) ---------------- -TotEng = -3261.6895 KinEng = 656.5204 Temp = 304.2113 -PotEng = -3918.2099 E_bond = 1.0238 E_angle = 1.2664 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.1698 -E_coul = 27138.1173 E_long = -31745.7871 Press = -764.9516 -Volume = 11014.0383 -SHAKE stats (type/ave/delta) on step 515000 - 2 0.957007 4.48952e-06 - 2 104.52 0.00042282 ----------------- Step 515000 ----- CPU = 4903.3458 (sec) ---------------- -TotEng = -3255.5583 KinEng = 652.5972 Temp = 302.3934 -PotEng = -3908.1554 E_bond = 1.6599 E_angle = 2.1497 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0280 -E_coul = 27135.3323 E_long = -31747.3252 Press = -21.7797 -Volume = 10918.5667 -SHAKE stats (type/ave/delta) on step 520000 - 2 0.956996 1.54853e-05 - 2 104.52 0.00125989 ----------------- Step 520000 ----- CPU = 4950.2852 (sec) ---------------- -TotEng = -3271.2066 KinEng = 640.3966 Temp = 296.7400 -PotEng = -3911.6032 E_bond = 0.3958 E_angle = 0.8193 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8707 -E_coul = 27081.4766 E_long = -31751.1656 Press = 440.9966 -Volume = 11163.8456 -SHAKE stats (type/ave/delta) on step 525000 - 2 0.956963 5.4177e-06 - 2 104.52 0.000526088 ----------------- Step 525000 ----- CPU = 4996.2085 (sec) ---------------- -TotEng = -3294.8084 KinEng = 668.3285 Temp = 309.6828 -PotEng = -3963.1370 E_bond = 1.1447 E_angle = 0.7466 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7038 -E_coul = 27049.4765 E_long = -31749.2085 Press = -59.4849 -Volume = 11150.4172 -SHAKE stats (type/ave/delta) on step 530000 - 2 0.956962 4.82127e-06 - 2 104.52 0.000435985 ----------------- Step 530000 ----- CPU = 5045.2616 (sec) ---------------- -TotEng = -3295.3287 KinEng = 661.5254 Temp = 306.5305 -PotEng = -3956.8541 E_bond = 0.9848 E_angle = 1.2440 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9764 -E_coul = 27040.3802 E_long = -31750.4395 Press = 296.2236 -Volume = 10961.8362 -SHAKE stats (type/ave/delta) on step 535000 - 2 0.957033 4.45467e-06 - 2 104.52 0.000375637 ----------------- Step 535000 ----- CPU = 5093.6894 (sec) ---------------- -TotEng = -3332.5466 KinEng = 642.1948 Temp = 297.5733 -PotEng = -3974.7414 E_bond = 1.3968 E_angle = 0.5531 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4308 -E_coul = 27013.5898 E_long = -31749.7119 Press = 323.7833 -Volume = 10985.1852 -SHAKE stats (type/ave/delta) on step 540000 - 2 0.956941 7.87711e-06 - 2 104.52 0.00039362 ----------------- Step 540000 ----- CPU = 5141.3828 (sec) ---------------- -TotEng = -3307.3608 KinEng = 632.3022 Temp = 292.9893 -PotEng = -3939.6630 E_bond = 1.5984 E_angle = 1.5483 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.5978 -E_coul = 27042.1351 E_long = -31750.5426 Press = 598.2250 -Volume = 10872.0880 -SHAKE stats (type/ave/delta) on step 545000 - 2 0.957042 9.05998e-06 - 2 104.52 0.000628185 ----------------- Step 545000 ----- CPU = 5189.7905 (sec) ---------------- -TotEng = -3252.3869 KinEng = 626.8912 Temp = 290.4820 -PotEng = -3879.2780 E_bond = 1.3996 E_angle = 3.1458 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.0878 -E_coul = 27168.0830 E_long = -31748.9941 Press = -391.6282 -Volume = 11014.1164 -SHAKE stats (type/ave/delta) on step 550000 - 2 0.95696 5.87467e-06 - 2 104.52 0.0006609 ----------------- Step 550000 ----- CPU = 5237.4808 (sec) ---------------- -TotEng = -3320.7075 KinEng = 671.5448 Temp = 311.1732 -PotEng = -3992.2523 E_bond = 0.9895 E_angle = 0.5892 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.8821 -E_coul = 26961.3884 E_long = -31749.1014 Press = 567.0981 -Volume = 10976.1713 -SHAKE stats (type/ave/delta) on step 555000 - 2 0.957026 1.26159e-05 - 2 104.52 0.00061707 ----------------- Step 555000 ----- CPU = 5284.3886 (sec) ---------------- -TotEng = -3336.5208 KinEng = 628.2445 Temp = 291.1091 -PotEng = -3964.7654 E_bond = 2.4558 E_angle = 1.2427 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.9149 -E_coul = 27056.9701 E_long = -31750.3489 Press = -795.7777 -Volume = 11239.0943 -SHAKE stats (type/ave/delta) on step 560000 - 2 0.957009 5.73377e-06 - 2 104.52 0.000360196 ----------------- Step 560000 ----- CPU = 5331.3257 (sec) ---------------- -TotEng = -3326.4820 KinEng = 628.0889 Temp = 291.0370 -PotEng = -3954.5709 E_bond = 2.9181 E_angle = 3.6827 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7766 -E_coul = 27022.9963 E_long = -31751.9446 Press = 435.3348 -Volume = 11018.2627 -SHAKE stats (type/ave/delta) on step 565000 - 2 0.956986 5.048e-06 - 2 104.52 0.000400799 ----------------- Step 565000 ----- CPU = 5379.4741 (sec) ---------------- -TotEng = -3284.5110 KinEng = 652.2358 Temp = 302.2260 -PotEng = -3936.7468 E_bond = 4.6403 E_angle = 1.1169 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.6594 -E_coul = 27056.9834 E_long = -31748.1468 Press = -196.2097 -Volume = 11043.2273 -SHAKE stats (type/ave/delta) on step 570000 - 2 0.957062 1.93364e-05 - 2 104.52 0.00121697 ----------------- Step 570000 ----- CPU = 5428.2098 (sec) ---------------- -TotEng = -3281.1660 KinEng = 637.6639 Temp = 295.4738 -PotEng = -3918.8299 E_bond = 3.7143 E_angle = 1.9663 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.1546 -E_coul = 27138.2472 E_long = -31750.9122 Press = -921.3344 -Volume = 10933.4810 -SHAKE stats (type/ave/delta) on step 575000 - 2 0.957046 6.60509e-06 - 2 104.52 0.000516852 ----------------- Step 575000 ----- CPU = 5477.7794 (sec) ---------------- -TotEng = -3352.9223 KinEng = 639.1579 Temp = 296.1661 -PotEng = -3992.0802 E_bond = 0.6222 E_angle = 2.8987 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.6204 -E_coul = 26990.4647 E_long = -31748.6862 Press = 343.7781 -Volume = 10884.5343 -SHAKE stats (type/ave/delta) on step 580000 - 2 0.956986 6.48001e-06 - 2 104.52 0.000578203 ----------------- Step 580000 ----- CPU = 5525.1715 (sec) ---------------- -TotEng = -3339.5399 KinEng = 642.7861 Temp = 297.8472 -PotEng = -3982.3260 E_bond = 0.4054 E_angle = 0.6648 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0365 -E_coul = 27031.6479 E_long = -31753.0806 Press = -417.9428 -Volume = 11140.2745 -SHAKE stats (type/ave/delta) on step 585000 - 2 0.956974 5.93458e-06 - 2 104.52 0.000391176 ----------------- Step 585000 ----- CPU = 5572.4270 (sec) ---------------- -TotEng = -3300.5481 KinEng = 680.0209 Temp = 315.1007 -PotEng = -3980.5690 E_bond = 2.3842 E_angle = 1.6977 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.6799 -E_coul = 26935.8431 E_long = -31749.1739 Press = 1907.4774 -Volume = 10853.4544 -SHAKE stats (type/ave/delta) on step 590000 - 2 0.957028 1.1851e-05 - 2 104.52 0.00083052 ----------------- Step 590000 ----- CPU = 5619.7702 (sec) ---------------- -TotEng = -3247.0646 KinEng = 679.6556 Temp = 314.9315 -PotEng = -3926.7202 E_bond = 2.7698 E_angle = 2.4905 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4707 -E_coul = 27072.9686 E_long = -31748.4199 Press = 410.2955 -Volume = 10877.6054 -SHAKE stats (type/ave/delta) on step 595000 - 2 0.956977 7.45097e-06 - 2 104.52 0.00061345 ----------------- Step 595000 ----- CPU = 5668.0319 (sec) ---------------- -TotEng = -3262.8722 KinEng = 638.5219 Temp = 295.8714 -PotEng = -3901.3941 E_bond = 3.4213 E_angle = 0.4181 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.5210 -E_coul = 27164.6424 E_long = -31745.3970 Press = -1228.3054 -Volume = 11176.9500 -SHAKE stats (type/ave/delta) on step 600000 - 2 0.956995 8.06339e-06 - 2 104.52 0.000782067 ----------------- Step 600000 ----- CPU = 5715.5511 (sec) ---------------- -TotEng = -3345.9019 KinEng = 653.5553 Temp = 302.8374 -PotEng = -3999.4573 E_bond = 2.2786 E_angle = 0.4265 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.1443 -E_coul = 27007.7626 E_long = -31750.0692 Press = -390.3940 -Volume = 10889.4741 -SHAKE stats (type/ave/delta) on step 605000 - 2 0.956998 5.54111e-06 - 2 104.52 0.000437896 ----------------- Step 605000 ----- CPU = 5763.0687 (sec) ---------------- -TotEng = -3317.0028 KinEng = 641.0167 Temp = 297.0274 -PotEng = -3958.0195 E_bond = 2.5722 E_angle = 1.0699 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4619 -E_coul = 27080.5445 E_long = -31748.6679 Press = -876.0252 -Volume = 10914.5810 -SHAKE stats (type/ave/delta) on step 610000 - 2 0.957003 5.34219e-06 - 2 104.52 0.000485888 ----------------- Step 610000 ----- CPU = 5810.0826 (sec) ---------------- -TotEng = -3278.3641 KinEng = 630.3448 Temp = 292.0824 -PotEng = -3908.7089 E_bond = 1.5767 E_angle = 2.5743 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.7695 -E_coul = 27141.6382 E_long = -31751.2677 Press = -859.5942 -Volume = 11117.7739 -SHAKE stats (type/ave/delta) on step 615000 - 2 0.957041 5.66356e-06 - 2 104.52 0.000408259 ----------------- Step 615000 ----- CPU = 5857.6023 (sec) ---------------- -TotEng = -3304.6527 KinEng = 644.8867 Temp = 298.8206 -PotEng = -3949.5394 E_bond = 1.5755 E_angle = 1.1720 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5784 -E_coul = 27038.8867 E_long = -31747.7520 Press = 253.2629 -Volume = 10986.4968 -SHAKE stats (type/ave/delta) on step 620000 - 2 0.957 4.68698e-06 - 2 104.52 0.000384304 ----------------- Step 620000 ----- CPU = 5905.4257 (sec) ---------------- -TotEng = -3352.8673 KinEng = 610.3242 Temp = 282.8054 -PotEng = -3963.1916 E_bond = 0.1649 E_angle = 0.9503 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.7861 -E_coul = 27084.2565 E_long = -31747.3493 Press = -1113.4733 -Volume = 10923.5014 -SHAKE stats (type/ave/delta) on step 625000 - 2 0.957027 5.01287e-06 - 2 104.52 0.000399619 ----------------- Step 625000 ----- CPU = 5953.1809 (sec) ---------------- -TotEng = -3330.1541 KinEng = 635.3851 Temp = 294.4179 -PotEng = -3965.5392 E_bond = 2.2701 E_angle = 0.6065 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.3822 -E_coul = 27005.3224 E_long = -31752.1204 Press = 780.3724 -Volume = 10873.7159 -SHAKE stats (type/ave/delta) on step 630000 - 2 0.956983 6.97021e-06 - 2 104.52 0.000710267 ----------------- Step 630000 ----- CPU = 5998.1574 (sec) ---------------- -TotEng = -3347.2637 KinEng = 639.5958 Temp = 296.3690 -PotEng = -3986.8595 E_bond = 1.2688 E_angle = 0.6630 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3995 -E_coul = 26996.5028 E_long = -31751.6936 Press = 162.0597 -Volume = 10968.4871 -SHAKE stats (type/ave/delta) on step 635000 - 2 0.95698 1.33872e-05 - 2 104.52 0.0013537 ----------------- Step 635000 ----- CPU = 6043.6105 (sec) ---------------- -TotEng = -3222.0927 KinEng = 663.9270 Temp = 307.6433 -PotEng = -3886.0197 E_bond = 1.2777 E_angle = 1.1356 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.4761 -E_coul = 27168.2331 E_long = -31748.1423 Press = -580.6405 -Volume = 11126.2701 -SHAKE stats (type/ave/delta) on step 640000 - 2 0.956987 5.84775e-06 - 2 104.52 0.000530336 ----------------- Step 640000 ----- CPU = 6090.8123 (sec) ---------------- -TotEng = -3236.1341 KinEng = 648.0381 Temp = 300.2809 -PotEng = -3884.1722 E_bond = 1.7362 E_angle = 2.5261 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.5057 -E_coul = 27130.0238 E_long = -31747.9641 Press = 834.7782 -Volume = 10695.6278 -SHAKE stats (type/ave/delta) on step 645000 - 2 0.956981 6.58232e-06 - 2 104.52 0.000542612 ----------------- Step 645000 ----- CPU = 6137.5785 (sec) ---------------- -TotEng = -3307.8007 KinEng = 623.5239 Temp = 288.9218 -PotEng = -3931.3246 E_bond = 2.7156 E_angle = 0.9134 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8026 -E_coul = 27066.5961 E_long = -31751.3523 Press = 915.4337 -Volume = 10670.5024 -SHAKE stats (type/ave/delta) on step 650000 - 2 0.957037 4.7005e-06 - 2 104.52 0.000425198 ----------------- Step 650000 ----- CPU = 6183.3612 (sec) ---------------- -TotEng = -3289.5743 KinEng = 645.3014 Temp = 299.0128 -PotEng = -3934.8757 E_bond = 1.2188 E_angle = 2.8567 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.6887 -E_coul = 27029.0325 E_long = -31747.6723 Press = 958.4614 -Volume = 11004.4120 -SHAKE stats (type/ave/delta) on step 655000 - 2 0.956986 5.15668e-06 - 2 104.52 0.000497041 ----------------- Step 655000 ----- CPU = 6230.5719 (sec) ---------------- -TotEng = -3282.2626 KinEng = 673.4784 Temp = 312.0691 -PotEng = -3955.7410 E_bond = 1.0363 E_angle = 2.7007 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1652 -E_coul = 27068.4942 E_long = -31748.1374 Press = -54.7549 -Volume = 10789.6286 -SHAKE stats (type/ave/delta) on step 660000 - 2 0.956988 5.78544e-06 - 2 104.52 0.000479039 ----------------- Step 660000 ----- CPU = 6278.0555 (sec) ---------------- -TotEng = -3427.6709 KinEng = 602.2799 Temp = 279.0779 -PotEng = -4029.9508 E_bond = 1.3047 E_angle = 2.1590 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.7368 -E_coul = 26906.6974 E_long = -31748.8487 Press = 620.9948 -Volume = 11093.1681 -SHAKE stats (type/ave/delta) on step 665000 - 2 0.956973 4.51664e-06 - 2 104.52 0.000386322 ----------------- Step 665000 ----- CPU = 6326.0483 (sec) ---------------- -TotEng = -3289.1251 KinEng = 680.8979 Temp = 315.5071 -PotEng = -3970.0230 E_bond = 1.2288 E_angle = 3.1601 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0938 -E_coul = 27029.3424 E_long = -31748.8481 Press = -75.8633 -Volume = 11067.1819 -SHAKE stats (type/ave/delta) on step 670000 - 2 0.956992 7.54339e-06 - 2 104.52 0.000538456 ----------------- Step 670000 ----- CPU = 6373.8172 (sec) ---------------- -TotEng = -3241.7833 KinEng = 656.1519 Temp = 304.0406 -PotEng = -3897.9352 E_bond = 0.8040 E_angle = 0.9295 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6537 -E_coul = 27089.6549 E_long = -31747.9773 Press = 939.6075 -Volume = 10879.5649 -SHAKE stats (type/ave/delta) on step 675000 - 2 0.956997 9.49021e-06 - 2 104.52 0.000982895 ----------------- Step 675000 ----- CPU = 6421.7471 (sec) ---------------- -TotEng = -3295.7865 KinEng = 682.1452 Temp = 316.0850 -PotEng = -3977.9317 E_bond = 0.4080 E_angle = 2.6659 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0474 -E_coul = 27011.4398 E_long = -31750.4928 Press = 450.2165 -Volume = 10777.8357 -SHAKE stats (type/ave/delta) on step 680000 - 2 0.957085 5.33662e-06 - 2 104.52 0.000559241 ----------------- Step 680000 ----- CPU = 6468.6968 (sec) ---------------- -TotEng = -3299.5146 KinEng = 656.6951 Temp = 304.2923 -PotEng = -3956.2097 E_bond = 0.9154 E_angle = 1.2532 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7754 -E_coul = 27063.3667 E_long = -31748.5205 Press = -412.5823 -Volume = 10936.7895 -SHAKE stats (type/ave/delta) on step 685000 - 2 0.957027 5.84157e-06 - 2 104.52 0.000498907 ----------------- Step 685000 ----- CPU = 6515.5555 (sec) ---------------- -TotEng = -3245.6792 KinEng = 677.1086 Temp = 313.7513 -PotEng = -3922.7879 E_bond = 1.8857 E_angle = 1.5997 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.4780 -E_coul = 27150.4481 E_long = -31751.1993 Press = -948.9467 -Volume = 10910.0443 -SHAKE stats (type/ave/delta) on step 690000 - 2 0.957057 7.59877e-06 - 2 104.52 0.000648997 ----------------- Step 690000 ----- CPU = 6563.8160 (sec) ---------------- -TotEng = -3266.4999 KinEng = 680.2928 Temp = 315.2267 -PotEng = -3946.7926 E_bond = 1.2381 E_angle = 1.7512 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4302 -E_coul = 27028.2841 E_long = -31749.4963 Press = 1136.1953 -Volume = 10891.9249 -SHAKE stats (type/ave/delta) on step 695000 - 2 0.95699 4.38583e-06 - 2 104.52 0.000384228 ----------------- Step 695000 ----- CPU = 6612.6543 (sec) ---------------- -TotEng = -3362.6284 KinEng = 602.3918 Temp = 279.1298 -PotEng = -3965.0202 E_bond = 2.1458 E_angle = 0.4800 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9260 -E_coul = 27078.4553 E_long = -31747.0273 Press = -730.5239 -Volume = 10831.6002 -SHAKE stats (type/ave/delta) on step 700000 - 2 0.956995 9.47249e-06 - 2 104.52 0.000828394 ----------------- Step 700000 ----- CPU = 6661.2813 (sec) ---------------- -TotEng = -3239.5356 KinEng = 626.8581 Temp = 290.4667 -PotEng = -3866.3937 E_bond = 1.1211 E_angle = 0.6127 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5220 -E_coul = 27186.6377 E_long = -31751.2871 Press = -468.1616 -Volume = 11153.5790 -SHAKE stats (type/ave/delta) on step 705000 - 2 0.957013 1.80953e-05 - 2 104.52 0.00130776 ----------------- Step 705000 ----- CPU = 6708.6908 (sec) ---------------- -TotEng = -3336.0279 KinEng = 620.8482 Temp = 287.6819 -PotEng = -3956.8762 E_bond = 0.6686 E_angle = 0.5777 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5928 -E_coul = 27037.7003 E_long = -31749.4156 Press = 84.8595 -Volume = 10958.7113 -SHAKE stats (type/ave/delta) on step 710000 - 2 0.956967 6.01507e-06 - 2 104.52 0.000533466 ----------------- Step 710000 ----- CPU = 6755.7059 (sec) ---------------- -TotEng = -3203.9342 KinEng = 699.5515 Temp = 324.1506 -PotEng = -3903.4857 E_bond = 1.1967 E_angle = 2.1301 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 660.5184 -E_coul = 27182.9993 E_long = -31750.3302 Press = -783.2804 -Volume = 10993.9650 -SHAKE stats (type/ave/delta) on step 715000 - 2 0.956955 9.78753e-06 - 2 104.52 0.000560437 ----------------- Step 715000 ----- CPU = 6803.5467 (sec) ---------------- -TotEng = -3309.1298 KinEng = 629.3026 Temp = 291.5994 -PotEng = -3938.4324 E_bond = 1.0236 E_angle = 1.7291 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1114 -E_coul = 27052.2456 E_long = -31751.5421 Press = 823.8978 -Volume = 10802.3231 -SHAKE stats (type/ave/delta) on step 720000 - 2 0.956972 6.23556e-06 - 2 104.52 0.000407231 ----------------- Step 720000 ----- CPU = 6851.9663 (sec) ---------------- -TotEng = -3304.1832 KinEng = 638.6930 Temp = 295.9507 -PotEng = -3942.8762 E_bond = 0.2543 E_angle = 1.7194 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.6239 -E_coul = 27041.6600 E_long = -31747.1338 Press = 343.9019 -Volume = 11015.9313 -SHAKE stats (type/ave/delta) on step 725000 - 2 0.957004 7.96251e-06 - 2 104.52 0.000595524 ----------------- Step 725000 ----- CPU = 6899.1903 (sec) ---------------- -TotEng = -3249.2295 KinEng = 661.3650 Temp = 306.4562 -PotEng = -3910.5945 E_bond = 0.6570 E_angle = 0.5494 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.4656 -E_coul = 27118.4817 E_long = -31752.7483 Press = -276.9209 -Volume = 11197.0617 -SHAKE stats (type/ave/delta) on step 730000 - 2 0.956982 4.54289e-06 - 2 104.52 0.00046674 ----------------- Step 730000 ----- CPU = 6946.5425 (sec) ---------------- -TotEng = -3335.2436 KinEng = 636.4961 Temp = 294.9327 -PotEng = -3971.7397 E_bond = 0.2572 E_angle = 0.6155 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5881 -E_coul = 27004.2697 E_long = -31749.4701 Press = 1141.3588 -Volume = 10724.2250 -SHAKE stats (type/ave/delta) on step 735000 - 2 0.956971 8.33711e-06 - 2 104.52 0.000749582 ----------------- Step 735000 ----- CPU = 6993.2661 (sec) ---------------- -TotEng = -3348.5696 KinEng = 619.5811 Temp = 287.0948 -PotEng = -3968.1507 E_bond = 0.1054 E_angle = 0.4010 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.4465 -E_coul = 27014.5769 E_long = -31749.6805 Press = 135.0270 -Volume = 11133.2019 -SHAKE stats (type/ave/delta) on step 740000 - 2 0.956949 1.21608e-05 - 2 104.52 0.00111466 ----------------- Step 740000 ----- CPU = 7041.2368 (sec) ---------------- -TotEng = -3301.7043 KinEng = 641.3456 Temp = 297.1798 -PotEng = -3943.0499 E_bond = 0.5974 E_angle = 0.8212 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3114 -E_coul = 27095.0211 E_long = -31748.8010 Press = -677.0484 -Volume = 11213.7801 -SHAKE stats (type/ave/delta) on step 745000 - 2 0.957021 7.47766e-06 - 2 104.52 0.00063664 ----------------- Step 745000 ----- CPU = 7089.8756 (sec) ---------------- -TotEng = -3264.5194 KinEng = 658.8428 Temp = 305.2875 -PotEng = -3923.3623 E_bond = 1.4170 E_angle = 3.0994 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9158 -E_coul = 27074.1056 E_long = -31747.9000 Press = 447.8739 -Volume = 10803.7247 -SHAKE stats (type/ave/delta) on step 750000 - 2 0.956986 1.06217e-05 - 2 104.52 0.000860677 ----------------- Step 750000 ----- CPU = 7137.8218 (sec) ---------------- -TotEng = -3314.5405 KinEng = 631.6158 Temp = 292.6713 -PotEng = -3946.1564 E_bond = 1.0702 E_angle = 2.7879 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.3254 -E_coul = 27099.2430 E_long = -31750.5828 Press = -844.7934 -Volume = 11172.5913 -SHAKE stats (type/ave/delta) on step 755000 - 2 0.956968 1.22411e-05 - 2 104.52 0.00123958 ----------------- Step 755000 ----- CPU = 7182.9775 (sec) ---------------- -TotEng = -3215.8844 KinEng = 654.9866 Temp = 303.5006 -PotEng = -3870.8709 E_bond = 1.6124 E_angle = 2.3381 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0602 -E_coul = 27170.6729 E_long = -31748.5544 Press = -35.2676 -Volume = 10957.7833 -SHAKE stats (type/ave/delta) on step 760000 - 2 0.957024 7.59313e-06 - 2 104.52 0.000505942 ----------------- Step 760000 ----- CPU = 7228.4954 (sec) ---------------- -TotEng = -3304.0986 KinEng = 618.1804 Temp = 286.4457 -PotEng = -3922.2790 E_bond = 1.6288 E_angle = 1.6763 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5013 -E_coul = 27084.6341 E_long = -31747.7194 Press = -59.5795 -Volume = 10958.6297 -SHAKE stats (type/ave/delta) on step 765000 - 2 0.95704 1.25127e-05 - 2 104.52 0.00107005 ----------------- Step 765000 ----- CPU = 7273.9114 (sec) ---------------- -TotEng = -3317.0756 KinEng = 619.5455 Temp = 287.0783 -PotEng = -3936.6211 E_bond = 1.2449 E_angle = 1.5052 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5805 -E_coul = 27115.5999 E_long = -31746.5516 Press = -1051.7079 -Volume = 11110.1048 -SHAKE stats (type/ave/delta) on step 770000 - 2 0.957009 4.9976e-06 - 2 104.52 0.000386271 ----------------- Step 770000 ----- CPU = 7319.5891 (sec) ---------------- -TotEng = -3319.6891 KinEng = 654.1314 Temp = 303.1043 -PotEng = -3973.8205 E_bond = 0.5051 E_angle = 1.9650 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.5178 -E_coul = 27042.2133 E_long = -31748.0218 Press = -259.0872 -Volume = 10926.2435 -SHAKE stats (type/ave/delta) on step 775000 - 2 0.956967 6.96725e-06 - 2 104.52 0.000806431 ----------------- Step 775000 ----- CPU = 7364.6157 (sec) ---------------- -TotEng = -3293.1712 KinEng = 665.6188 Temp = 308.4272 -PotEng = -3958.7899 E_bond = 1.4878 E_angle = 0.8521 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9031 -E_coul = 27031.3626 E_long = -31749.3956 Press = 332.8294 -Volume = 11070.0613 -SHAKE stats (type/ave/delta) on step 780000 - 2 0.956988 1.29874e-05 - 2 104.52 0.00100738 ----------------- Step 780000 ----- CPU = 7412.7979 (sec) ---------------- -TotEng = -3324.9398 KinEng = 616.0863 Temp = 285.4754 -PotEng = -3941.0261 E_bond = 0.9600 E_angle = 1.0787 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3995 -E_coul = 27035.7805 E_long = -31751.2449 Press = 454.0434 -Volume = 11005.2030 -SHAKE stats (type/ave/delta) on step 785000 - 2 0.957042 5.47055e-06 - 2 104.52 0.000486694 ----------------- Step 785000 ----- CPU = 7460.8998 (sec) ---------------- -TotEng = -3322.2757 KinEng = 659.8501 Temp = 305.7542 -PotEng = -3982.1258 E_bond = 0.7504 E_angle = 0.5964 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 836.0845 -E_coul = 26928.2681 E_long = -31747.8252 Press = 2103.4904 -Volume = 10701.4816 -SHAKE stats (type/ave/delta) on step 790000 - 2 0.956994 5.79006e-06 - 2 104.52 0.00042675 ----------------- Step 790000 ----- CPU = 7509.6379 (sec) ---------------- -TotEng = -3271.3012 KinEng = 641.0047 Temp = 297.0218 -PotEng = -3912.3059 E_bond = 0.8441 E_angle = 0.3909 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4676 -E_coul = 27090.2440 E_long = -31749.2525 Press = 162.9346 -Volume = 11128.7761 -SHAKE stats (type/ave/delta) on step 795000 - 2 0.956926 4.57708e-06 - 2 104.52 0.000379294 ----------------- Step 795000 ----- CPU = 7557.3948 (sec) ---------------- -TotEng = -3392.2602 KinEng = 610.4987 Temp = 282.8863 -PotEng = -4002.7589 E_bond = 0.8736 E_angle = 1.0401 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.8760 -E_coul = 26981.1659 E_long = -31750.7146 Press = -225.8554 -Volume = 10995.4699 -SHAKE stats (type/ave/delta) on step 800000 - 2 0.957005 1.1171e-05 - 2 104.52 0.000857159 ----------------- Step 800000 ----- CPU = 7606.1906 (sec) ---------------- -TotEng = -3317.0813 KinEng = 630.2326 Temp = 292.0304 -PotEng = -3947.3139 E_bond = 1.9651 E_angle = 1.6042 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.8139 -E_coul = 27080.9725 E_long = -31748.6695 Press = -545.7723 -Volume = 10947.6581 -SHAKE stats (type/ave/delta) on step 805000 - 2 0.956974 6.42454e-06 - 2 104.52 0.000443676 ----------------- Step 805000 ----- CPU = 7653.7796 (sec) ---------------- -TotEng = -3356.8272 KinEng = 615.2014 Temp = 285.0654 -PotEng = -3972.0287 E_bond = 1.8350 E_angle = 1.8154 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9761 -E_coul = 27008.0621 E_long = -31748.7172 Press = 231.6188 -Volume = 10892.0773 -SHAKE stats (type/ave/delta) on step 810000 - 2 0.956982 4.99828e-06 - 2 104.52 0.000475982 ----------------- Step 810000 ----- CPU = 7701.9195 (sec) ---------------- -TotEng = -3275.1514 KinEng = 628.6004 Temp = 291.2740 -PotEng = -3903.7518 E_bond = 1.7863 E_angle = 3.2397 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9635 -E_coul = 27101.0239 E_long = -31748.7653 Press = 253.9156 -Volume = 11066.3777 -SHAKE stats (type/ave/delta) on step 815000 - 2 0.956978 9.94591e-06 - 2 104.52 0.000736322 ----------------- Step 815000 ----- CPU = 7749.9145 (sec) ---------------- -TotEng = -3225.6269 KinEng = 678.4068 Temp = 314.3528 -PotEng = -3904.0337 E_bond = 0.8450 E_angle = 3.2921 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.2149 -E_coul = 27158.3964 E_long = -31749.7821 Press = -1206.7049 -Volume = 11272.2381 -SHAKE stats (type/ave/delta) on step 820000 - 2 0.956994 8.85427e-06 - 2 104.52 0.000600927 ----------------- Step 820000 ----- CPU = 7797.8115 (sec) ---------------- -TotEng = -3325.7576 KinEng = 649.7833 Temp = 301.0896 -PotEng = -3975.5409 E_bond = 2.8013 E_angle = 1.6048 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.7298 -E_coul = 26958.8263 E_long = -31749.5033 Press = 1358.4764 -Volume = 10817.7623 -SHAKE stats (type/ave/delta) on step 825000 - 2 0.956996 1.06735e-05 - 2 104.52 0.00105854 ----------------- Step 825000 ----- CPU = 7846.1700 (sec) ---------------- -TotEng = -3330.0029 KinEng = 644.2169 Temp = 298.5103 -PotEng = -3974.2199 E_bond = 2.5489 E_angle = 1.3481 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1782 -E_coul = 27027.6880 E_long = -31748.9830 Press = -195.3031 -Volume = 11060.1174 -SHAKE stats (type/ave/delta) on step 830000 - 2 0.95709 1.01842e-05 - 2 104.52 0.00133591 ----------------- Step 830000 ----- CPU = 7894.8432 (sec) ---------------- -TotEng = -3275.9698 KinEng = 667.0024 Temp = 309.0683 -PotEng = -3942.9721 E_bond = 2.7150 E_angle = 3.0213 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8114 -E_coul = 27040.5847 E_long = -31752.1045 Press = 793.8005 -Volume = 10870.3224 -SHAKE stats (type/ave/delta) on step 835000 - 2 0.957002 5.89592e-06 - 2 104.52 0.00043172 ----------------- Step 835000 ----- CPU = 7943.2207 (sec) ---------------- -TotEng = -3292.3968 KinEng = 632.6475 Temp = 293.1493 -PotEng = -3925.0442 E_bond = 1.0038 E_angle = 2.0715 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2131 -E_coul = 27080.6206 E_long = -31747.9532 Press = 438.7549 -Volume = 10802.4147 -SHAKE stats (type/ave/delta) on step 840000 - 2 0.95707 7.07116e-06 - 2 104.52 0.00051756 ----------------- Step 840000 ----- CPU = 7991.2113 (sec) ---------------- -TotEng = -3338.6207 KinEng = 649.0296 Temp = 300.7403 -PotEng = -3987.6503 E_bond = 0.8709 E_angle = 1.9753 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1378 -E_coul = 27000.4647 E_long = -31750.0990 Press = 469.8851 -Volume = 10869.1357 -SHAKE stats (type/ave/delta) on step 845000 - 2 0.956966 6.54658e-06 - 2 104.52 0.000857792 ----------------- Step 845000 ----- CPU = 8039.7410 (sec) ---------------- -TotEng = -3292.6314 KinEng = 664.4836 Temp = 307.9012 -PotEng = -3957.1150 E_bond = 2.4086 E_angle = 1.3772 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5611 -E_coul = 27036.6919 E_long = -31748.1539 Press = -20.2013 -Volume = 11016.8594 -SHAKE stats (type/ave/delta) on step 850000 - 2 0.956968 1.25966e-05 - 2 104.52 0.00112175 ----------------- Step 850000 ----- CPU = 8088.6078 (sec) ---------------- -TotEng = -3357.4936 KinEng = 631.4438 Temp = 292.5916 -PotEng = -3988.9375 E_bond = 0.1170 E_angle = 0.3475 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.8836 -E_coul = 26974.5028 E_long = -31751.7884 Press = 535.6827 -Volume = 10882.5985 -SHAKE stats (type/ave/delta) on step 855000 - 2 0.95703 7.33474e-06 - 2 104.52 0.000724181 ----------------- Step 855000 ----- CPU = 8136.4569 (sec) ---------------- -TotEng = -3265.0943 KinEng = 640.7768 Temp = 296.9162 -PotEng = -3905.8711 E_bond = 0.8002 E_angle = 1.2900 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.2094 -E_coul = 27171.5601 E_long = -31750.7308 Press = -842.2962 -Volume = 10882.7476 -SHAKE stats (type/ave/delta) on step 860000 - 2 0.956961 5.36148e-06 - 2 104.52 0.000583472 ----------------- Step 860000 ----- CPU = 8184.4503 (sec) ---------------- -TotEng = -3264.7582 KinEng = 666.6241 Temp = 308.8931 -PotEng = -3931.3823 E_bond = 1.5883 E_angle = 2.9065 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.2039 -E_coul = 27051.9017 E_long = -31749.9827 Press = 859.6823 -Volume = 10820.9442 -SHAKE stats (type/ave/delta) on step 865000 - 2 0.956956 5.01127e-06 - 2 104.52 0.000391411 ----------------- Step 865000 ----- CPU = 8231.8512 (sec) ---------------- -TotEng = -3344.5553 KinEng = 617.9666 Temp = 286.3467 -PotEng = -3962.5218 E_bond = 0.8532 E_angle = 1.4982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0608 -E_coul = 27033.2940 E_long = -31748.2280 Press = -25.3232 -Volume = 11145.3123 -SHAKE stats (type/ave/delta) on step 870000 - 2 0.95703 4.62546e-06 - 2 104.52 0.00045099 ----------------- Step 870000 ----- CPU = 8279.5947 (sec) ---------------- -TotEng = -3338.5874 KinEng = 629.0675 Temp = 291.4905 -PotEng = -3967.6548 E_bond = 1.4311 E_angle = 2.3215 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.5399 -E_coul = 27102.7609 E_long = -31748.7082 Press = -948.9243 -Volume = 10711.8301 -SHAKE stats (type/ave/delta) on step 875000 - 2 0.956995 1.04645e-05 - 2 104.52 0.00100717 ----------------- Step 875000 ----- CPU = 8328.0617 (sec) ---------------- -TotEng = -3299.4349 KinEng = 626.1161 Temp = 290.1229 -PotEng = -3925.5511 E_bond = 1.0107 E_angle = 0.5406 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.7802 -E_coul = 27126.1372 E_long = -31751.0197 Press = -868.4797 -Volume = 10973.8065 -SHAKE stats (type/ave/delta) on step 880000 - 2 0.95699 7.36131e-06 - 2 104.52 0.000806109 ----------------- Step 880000 ----- CPU = 8374.0065 (sec) ---------------- -TotEng = -3325.1700 KinEng = 613.5633 Temp = 284.3063 -PotEng = -3938.7333 E_bond = 0.7864 E_angle = 0.3899 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.2234 -E_coul = 27126.1696 E_long = -31749.3026 Press = -1453.2213 -Volume = 11180.3407 -SHAKE stats (type/ave/delta) on step 885000 - 2 0.956967 5.54073e-06 - 2 104.52 0.000446312 ----------------- Step 885000 ----- CPU = 8420.1575 (sec) ---------------- -TotEng = -3292.8194 KinEng = 637.1613 Temp = 295.2409 -PotEng = -3929.9807 E_bond = 1.6056 E_angle = 0.6018 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7654 -E_coul = 27133.1803 E_long = -31749.1339 Press = -670.7644 -Volume = 10719.3962 -SHAKE stats (type/ave/delta) on step 890000 - 2 0.957031 1.08877e-05 - 2 104.52 0.000802821 ----------------- Step 890000 ----- CPU = 8465.3203 (sec) ---------------- -TotEng = -3294.5653 KinEng = 654.8309 Temp = 303.4285 -PotEng = -3949.3962 E_bond = 0.1046 E_angle = 1.0099 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6374 -E_coul = 27022.4730 E_long = -31750.6211 Press = 897.2952 -Volume = 10857.4022 -SHAKE stats (type/ave/delta) on step 895000 - 2 0.956972 5.83689e-06 - 2 104.52 0.000455875 ----------------- Step 895000 ----- CPU = 8511.1197 (sec) ---------------- -TotEng = -3219.3278 KinEng = 682.7989 Temp = 316.3879 -PotEng = -3902.1266 E_bond = 0.0782 E_angle = 1.3142 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.8396 -E_coul = 27149.6805 E_long = -31749.0392 Press = -231.3524 -Volume = 10936.9730 -SHAKE stats (type/ave/delta) on step 900000 - 2 0.957057 6.95178e-06 - 2 104.52 0.000467141 ----------------- Step 900000 ----- CPU = 8556.6857 (sec) ---------------- -TotEng = -3348.7606 KinEng = 650.6847 Temp = 301.5072 -PotEng = -3999.4454 E_bond = 0.8257 E_angle = 0.8161 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3405 -E_coul = 26989.7437 E_long = -31752.1714 Press = 85.1307 -Volume = 10855.6889 -SHAKE stats (type/ave/delta) on step 905000 - 2 0.956989 5.89327e-06 - 2 104.52 0.000593295 ----------------- Step 905000 ----- CPU = 8605.5177 (sec) ---------------- -TotEng = -3310.6806 KinEng = 679.2918 Temp = 314.7629 -PotEng = -3989.9723 E_bond = 0.6734 E_angle = 0.6144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.2121 -E_coul = 27007.0512 E_long = -31750.5234 Press = -150.5613 -Volume = 10939.8222 -SHAKE stats (type/ave/delta) on step 910000 - 2 0.956956 1.40157e-05 - 2 104.52 0.0011803 ----------------- Step 910000 ----- CPU = 8653.9921 (sec) ---------------- -TotEng = -3350.8048 KinEng = 611.2382 Temp = 283.2290 -PotEng = -3962.0430 E_bond = 0.7383 E_angle = 1.7722 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.1028 -E_coul = 27071.0844 E_long = -31749.7407 Press = -790.8559 -Volume = 11178.2647 -SHAKE stats (type/ave/delta) on step 915000 - 2 0.957061 5.16174e-06 - 2 104.52 0.000428455 ----------------- Step 915000 ----- CPU = 8702.4820 (sec) ---------------- -TotEng = -3256.6797 KinEng = 645.0202 Temp = 298.8825 -PotEng = -3901.6999 E_bond = 0.3654 E_angle = 1.4657 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4851 -E_coul = 27115.1323 E_long = -31747.1484 Press = -384.1868 -Volume = 11273.9067 -SHAKE stats (type/ave/delta) on step 920000 - 2 0.95693 5.63115e-06 - 2 104.52 0.000428761 ----------------- Step 920000 ----- CPU = 8750.5320 (sec) ---------------- -TotEng = -3368.3104 KinEng = 612.0485 Temp = 283.6044 -PotEng = -3980.3590 E_bond = 0.2161 E_angle = 2.8173 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9033 -E_coul = 26982.4493 E_long = -31749.7450 Press = 424.8949 -Volume = 10935.4055 -SHAKE stats (type/ave/delta) on step 925000 - 2 0.957013 4.68287e-06 - 2 104.52 0.000378121 ----------------- Step 925000 ----- CPU = 8798.3269 (sec) ---------------- -TotEng = -3346.5853 KinEng = 633.6014 Temp = 293.5913 -PotEng = -3980.1867 E_bond = 1.7335 E_angle = 1.6357 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.1793 -E_coul = 27003.6942 E_long = -31750.4295 Press = 71.0199 -Volume = 11124.9530 -SHAKE stats (type/ave/delta) on step 930000 - 2 0.957013 4.95115e-06 - 2 104.52 0.000413775 ----------------- Step 930000 ----- CPU = 8845.7591 (sec) ---------------- -TotEng = -3309.2995 KinEng = 663.8410 Temp = 307.6034 -PotEng = -3973.1405 E_bond = 2.2065 E_angle = 2.2822 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5372 -E_coul = 27054.8759 E_long = -31746.0423 Press = -616.1486 -Volume = 11073.3808 -SHAKE stats (type/ave/delta) on step 935000 - 2 0.957013 6.10098e-06 - 2 104.52 0.000499488 ----------------- Step 935000 ----- CPU = 8892.5183 (sec) ---------------- -TotEng = -3294.8398 KinEng = 669.2721 Temp = 310.1201 -PotEng = -3964.1119 E_bond = 0.5344 E_angle = 1.5386 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8980 -E_coul = 27063.2197 E_long = -31751.3025 Press = -489.4085 -Volume = 10916.5667 -SHAKE stats (type/ave/delta) on step 940000 - 2 0.957002 6.15593e-06 - 2 104.52 0.000669245 ----------------- Step 940000 ----- CPU = 8940.1551 (sec) ---------------- -TotEng = -3297.6425 KinEng = 635.0500 Temp = 294.2626 -PotEng = -3932.6925 E_bond = 0.7298 E_angle = 1.3492 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3294 -E_coul = 27094.6663 E_long = -31748.7672 Press = -718.7279 -Volume = 11188.4709 -SHAKE stats (type/ave/delta) on step 945000 - 2 0.957009 6.25747e-06 - 2 104.52 0.00059634 ----------------- Step 945000 ----- CPU = 8987.7187 (sec) ---------------- -TotEng = -3348.1151 KinEng = 659.9071 Temp = 305.7806 -PotEng = -4008.0222 E_bond = 0.4689 E_angle = 1.4316 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.9577 -E_coul = 26943.0428 E_long = -31753.9232 Press = 974.4571 -Volume = 10774.6546 -SHAKE stats (type/ave/delta) on step 950000 - 2 0.957002 4.19974e-06 - 2 104.52 0.000408529 ----------------- Step 950000 ----- CPU = 9034.9730 (sec) ---------------- -TotEng = -3363.2005 KinEng = 622.2083 Temp = 288.3122 -PotEng = -3985.4088 E_bond = 0.2051 E_angle = 0.8525 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8124 -E_coul = 27003.7151 E_long = -31746.9939 Press = 132.8915 -Volume = 10798.0596 -SHAKE stats (type/ave/delta) on step 955000 - 2 0.956989 7.68745e-06 - 2 104.52 0.0005761 ----------------- Step 955000 ----- CPU = 9082.7996 (sec) ---------------- -TotEng = -3304.6832 KinEng = 665.2799 Temp = 308.2702 -PotEng = -3969.9631 E_bond = 0.5055 E_angle = 0.6547 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.6552 -E_coul = 27068.2388 E_long = -31750.0173 Press = -588.4915 -Volume = 10866.2659 -SHAKE stats (type/ave/delta) on step 960000 - 2 0.957005 5.34761e-06 - 2 104.52 0.000457009 ----------------- Step 960000 ----- CPU = 9130.6190 (sec) ---------------- -TotEng = -3248.1475 KinEng = 650.8504 Temp = 301.5840 -PotEng = -3898.9979 E_bond = 1.9342 E_angle = 1.1584 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.2072 -E_coul = 27117.9488 E_long = -31749.2465 Press = -56.7747 -Volume = 11168.0668 -SHAKE stats (type/ave/delta) on step 965000 - 2 0.956998 1.24095e-05 - 2 104.52 0.00115795 ----------------- Step 965000 ----- CPU = 9176.9385 (sec) ---------------- -TotEng = -3263.4647 KinEng = 668.3152 Temp = 309.6767 -PotEng = -3931.7799 E_bond = 1.7872 E_angle = 0.4104 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7528 -E_coul = 27092.7876 E_long = -31750.5179 Press = -356.7003 -Volume = 11181.8971 -SHAKE stats (type/ave/delta) on step 970000 - 2 0.957037 8.72843e-06 - 2 104.52 0.000814396 ----------------- Step 970000 ----- CPU = 9225.0733 (sec) ---------------- -TotEng = -3251.8170 KinEng = 658.2536 Temp = 305.0144 -PotEng = -3910.0705 E_bond = 1.7177 E_angle = 2.1309 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4275 -E_coul = 27127.8031 E_long = -31750.1496 Press = -429.1648 -Volume = 10998.5192 -SHAKE stats (type/ave/delta) on step 975000 - 2 0.956964 5.42645e-06 - 2 104.52 0.000444557 ----------------- Step 975000 ----- CPU = 9272.8933 (sec) ---------------- -TotEng = -3270.3984 KinEng = 645.9935 Temp = 299.3335 -PotEng = -3916.3919 E_bond = 0.6251 E_angle = 4.7389 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6960 -E_coul = 27106.6003 E_long = -31751.0521 Press = -397.6724 -Volume = 11132.3743 -SHAKE stats (type/ave/delta) on step 980000 - 2 0.957043 9.25264e-06 - 2 104.52 0.00092678 ----------------- Step 980000 ----- CPU = 9321.2197 (sec) ---------------- -TotEng = -3299.5807 KinEng = 615.4823 Temp = 285.1955 -PotEng = -3915.0629 E_bond = 1.4065 E_angle = 3.0404 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.7989 -E_coul = 27129.4243 E_long = -31748.7331 Press = -605.9972 -Volume = 10994.1398 -SHAKE stats (type/ave/delta) on step 985000 - 2 0.957054 6.82566e-06 - 2 104.52 0.000496254 ----------------- Step 985000 ----- CPU = 9370.0632 (sec) ---------------- -TotEng = -3272.1350 KinEng = 647.9458 Temp = 300.2381 -PotEng = -3920.0809 E_bond = 1.8908 E_angle = 2.5278 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1053 -E_coul = 27102.9580 E_long = -31748.5628 Press = 195.7236 -Volume = 10749.9042 -SHAKE stats (type/ave/delta) on step 990000 - 2 0.957005 5.43095e-06 - 2 104.52 0.00045786 ----------------- Step 990000 ----- CPU = 9418.2773 (sec) ---------------- -TotEng = -3286.6202 KinEng = 661.6149 Temp = 306.5719 -PotEng = -3948.2350 E_bond = 0.3384 E_angle = 3.5977 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5437 -E_coul = 27042.2262 E_long = -31750.9410 Press = 675.8944 -Volume = 10843.9203 -SHAKE stats (type/ave/delta) on step 995000 - 2 0.956962 7.91948e-06 - 2 104.52 0.000791734 ----------------- Step 995000 ----- CPU = 9465.3971 (sec) ---------------- -TotEng = -3292.8341 KinEng = 666.7847 Temp = 308.9675 -PotEng = -3959.6188 E_bond = 2.0177 E_angle = 4.0658 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.6333 -E_coul = 27044.5252 E_long = -31749.8609 Press = 97.2471 -Volume = 10912.2390 -SHAKE stats (type/ave/delta) on step 1000000 - 2 0.956985 9.81406e-06 - 2 104.52 0.000631336 ----------------- Step 1000000 ----- CPU = 9512.3919 (sec) ---------------- -TotEng = -3281.4889 KinEng = 635.1543 Temp = 294.3109 -PotEng = -3916.6432 E_bond = 1.4802 E_angle = 2.7295 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8836 -E_coul = 27068.5673 E_long = -31748.3038 Press = 373.0197 -Volume = 10998.4812 -SHAKE stats (type/ave/delta) on step 1005000 - 2 0.957017 5.66063e-06 - 2 104.52 0.000458834 ----------------- Step 1005000 ----- CPU = 9557.0390 (sec) ---------------- -TotEng = -3222.6368 KinEng = 674.4030 Temp = 312.4976 -PotEng = -3897.0398 E_bond = 1.2438 E_angle = 2.2356 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5940 -E_coul = 27065.1205 E_long = -31748.2337 Press = 1204.1185 -Volume = 11053.9455 -SHAKE stats (type/ave/delta) on step 1010000 - 2 0.957014 9.41982e-06 - 2 104.52 0.000916705 ----------------- Step 1010000 ----- CPU = 9600.8990 (sec) ---------------- -TotEng = -3289.5142 KinEng = 638.2337 Temp = 295.7378 -PotEng = -3927.7480 E_bond = 2.5496 E_angle = 2.0463 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0608 -E_coul = 27051.1909 E_long = -31748.5956 Press = 431.1270 -Volume = 11300.1137 -SHAKE stats (type/ave/delta) on step 1015000 - 2 0.957021 5.6568e-06 - 2 104.52 0.000387295 ----------------- Step 1015000 ----- CPU = 9645.3784 (sec) ---------------- -TotEng = -3362.5154 KinEng = 630.1549 Temp = 291.9944 -PotEng = -3992.6703 E_bond = 1.4590 E_angle = 0.9185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1526 -E_coul = 27002.8908 E_long = -31751.0911 Press = -107.2174 -Volume = 10900.1091 -SHAKE stats (type/ave/delta) on step 1020000 - 2 0.957013 7.04779e-06 - 2 104.52 0.000691327 ----------------- Step 1020000 ----- CPU = 9690.1780 (sec) ---------------- -TotEng = -3308.4353 KinEng = 604.4302 Temp = 280.0743 -PotEng = -3912.8655 E_bond = 2.2890 E_angle = 1.6887 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.7502 -E_coul = 27042.3653 E_long = -31750.9587 Press = 1071.1848 -Volume = 10930.1877 -SHAKE stats (type/ave/delta) on step 1025000 - 2 0.957002 9.31566e-06 - 2 104.52 0.000719907 ----------------- Step 1025000 ----- CPU = 9735.7629 (sec) ---------------- -TotEng = -3232.9316 KinEng = 661.2156 Temp = 306.3869 -PotEng = -3894.1471 E_bond = 2.5702 E_angle = 1.6417 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.1136 -E_coul = 27137.0272 E_long = -31748.4999 Press = -390.1340 -Volume = 11119.0659 -SHAKE stats (type/ave/delta) on step 1030000 - 2 0.95708 4.71259e-06 - 2 104.52 0.000400966 ----------------- Step 1030000 ----- CPU = 9783.9104 (sec) ---------------- -TotEng = -3343.4512 KinEng = 639.8932 Temp = 296.5068 -PotEng = -3983.3444 E_bond = 2.5652 E_angle = 1.9465 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.0274 -E_coul = 26996.0919 E_long = -31750.9754 Press = 1047.7738 -Volume = 10524.8685 -SHAKE stats (type/ave/delta) on step 1035000 - 2 0.957001 1.46118e-05 - 2 104.52 0.00111134 ----------------- Step 1035000 ----- CPU = 9831.5744 (sec) ---------------- -TotEng = -3340.3467 KinEng = 643.4073 Temp = 298.1351 -PotEng = -3983.7541 E_bond = 3.0918 E_angle = 2.2720 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3302 -E_coul = 27012.8528 E_long = -31752.3008 Press = -317.2906 -Volume = 10870.0170 -SHAKE stats (type/ave/delta) on step 1040000 - 2 0.956957 9.10918e-06 - 2 104.52 0.000683773 ----------------- Step 1040000 ----- CPU = 9879.2071 (sec) ---------------- -TotEng = -3304.6856 KinEng = 638.0686 Temp = 295.6613 -PotEng = -3942.7542 E_bond = 0.6376 E_angle = 3.2783 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.6857 -E_coul = 27125.6686 E_long = -31750.0244 Press = -320.2800 -Volume = 10599.8963 -SHAKE stats (type/ave/delta) on step 1045000 - 2 0.956951 6.59958e-06 - 2 104.52 0.000569325 ----------------- Step 1045000 ----- CPU = 9926.7664 (sec) ---------------- -TotEng = -3315.1174 KinEng = 656.8809 Temp = 304.3784 -PotEng = -3971.9984 E_bond = 0.2414 E_angle = 2.2559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.9475 -E_coul = 27025.1466 E_long = -31749.5898 Press = 126.4172 -Volume = 10905.9566 -SHAKE stats (type/ave/delta) on step 1050000 - 2 0.95697 6.59251e-06 - 2 104.52 0.000466173 ----------------- Step 1050000 ----- CPU = 9975.4268 (sec) ---------------- -TotEng = -3317.3979 KinEng = 668.1783 Temp = 309.6132 -PotEng = -3985.5762 E_bond = 3.2033 E_angle = 1.7140 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2951 -E_coul = 26986.4267 E_long = -31751.2152 Press = 24.1795 -Volume = 11082.4856 -SHAKE stats (type/ave/delta) on step 1055000 - 2 0.957018 4.50086e-06 - 2 104.52 0.000481657 ----------------- Step 1055000 ----- CPU = 10023.6006 (sec) ---------------- -TotEng = -3360.6781 KinEng = 653.1659 Temp = 302.6570 -PotEng = -4013.8440 E_bond = 2.0684 E_angle = 1.1789 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.5763 -E_coul = 26935.3396 E_long = -31749.0072 Press = 674.4177 -Volume = 11010.4384 -SHAKE stats (type/ave/delta) on step 1060000 - 2 0.957024 3.90349e-06 - 2 104.52 0.00047651 ----------------- Step 1060000 ----- CPU = 10071.0185 (sec) ---------------- -TotEng = -3239.2763 KinEng = 657.4748 Temp = 304.6535 -PotEng = -3896.7511 E_bond = 1.2695 E_angle = 2.9371 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.9548 -E_coul = 27065.5398 E_long = -31747.4522 Press = 1182.3733 -Volume = 10980.5536 -SHAKE stats (type/ave/delta) on step 1065000 - 2 0.957002 5.06764e-06 - 2 104.52 0.000420503 ----------------- Step 1065000 ----- CPU = 10118.1614 (sec) ---------------- -TotEng = -3313.4188 KinEng = 645.6643 Temp = 299.1809 -PotEng = -3959.0830 E_bond = 1.5229 E_angle = 1.8157 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.3998 -E_coul = 27011.1577 E_long = -31751.9791 Press = 1419.6716 -Volume = 10464.5634 -SHAKE stats (type/ave/delta) on step 1070000 - 2 0.957043 6.17219e-06 - 2 104.52 0.000417867 ----------------- Step 1070000 ----- CPU = 10165.3874 (sec) ---------------- -TotEng = -3307.9672 KinEng = 638.9589 Temp = 296.0738 -PotEng = -3946.9261 E_bond = 1.7153 E_angle = 1.8768 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7553 -E_coul = 27071.2247 E_long = -31749.4982 Press = -372.5821 -Volume = 10863.0622 -SHAKE stats (type/ave/delta) on step 1075000 - 2 0.95699 5.33376e-06 - 2 104.52 0.000448231 ----------------- Step 1075000 ----- CPU = 10212.2542 (sec) ---------------- -TotEng = -3281.7537 KinEng = 666.2012 Temp = 308.6971 -PotEng = -3947.9549 E_bond = 1.0443 E_angle = 4.1752 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.1797 -E_coul = 27034.0628 E_long = -31750.4169 Press = 440.3186 -Volume = 11031.9551 -SHAKE stats (type/ave/delta) on step 1080000 - 2 0.956985 5.84438e-06 - 2 104.52 0.000569602 ----------------- Step 1080000 ----- CPU = 10259.7120 (sec) ---------------- -TotEng = -3295.5875 KinEng = 614.6802 Temp = 284.8239 -PotEng = -3910.2677 E_bond = 2.9385 E_angle = 1.5655 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0854 -E_coul = 27101.7858 E_long = -31752.6429 Press = 20.6984 -Volume = 11152.0191 -SHAKE stats (type/ave/delta) on step 1085000 - 2 0.956958 9.79403e-06 - 2 104.52 0.000828536 ----------------- Step 1085000 ----- CPU = 10306.8689 (sec) ---------------- -TotEng = -3292.0608 KinEng = 643.0736 Temp = 297.9805 -PotEng = -3935.1345 E_bond = 1.6473 E_angle = 3.9112 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.6807 -E_coul = 27079.3598 E_long = -31748.7335 Press = -33.4306 -Volume = 10925.5641 -SHAKE stats (type/ave/delta) on step 1090000 - 2 0.95696 7.71855e-06 - 2 104.52 0.000858289 ----------------- Step 1090000 ----- CPU = 10355.0009 (sec) ---------------- -TotEng = -3352.5583 KinEng = 607.5752 Temp = 281.5316 -PotEng = -3960.1335 E_bond = 2.8048 E_angle = 2.1764 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.4601 -E_coul = 26975.5407 E_long = -31749.1154 Press = 1097.0911 -Volume = 10910.2537 -SHAKE stats (type/ave/delta) on step 1095000 - 2 0.957059 5.3388e-06 - 2 104.52 0.000579364 ----------------- Step 1095000 ----- CPU = 10402.6136 (sec) ---------------- -TotEng = -3294.7188 KinEng = 624.1594 Temp = 289.2162 -PotEng = -3918.8782 E_bond = 2.5104 E_angle = 4.1502 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6380 -E_coul = 27111.0177 E_long = -31751.1945 Press = -367.4506 -Volume = 10954.1746 -SHAKE stats (type/ave/delta) on step 1100000 - 2 0.957048 1.21392e-05 - 2 104.52 0.000700723 ----------------- Step 1100000 ----- CPU = 10450.6142 (sec) ---------------- -TotEng = -3279.5925 KinEng = 640.1741 Temp = 296.6369 -PotEng = -3919.7666 E_bond = 2.5435 E_angle = 1.6094 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.3727 -E_coul = 27007.1792 E_long = -31751.4714 Press = 1213.9510 -Volume = 11225.8759 -SHAKE stats (type/ave/delta) on step 1105000 - 2 0.956967 1.12235e-05 - 2 104.52 0.000543358 ----------------- Step 1105000 ----- CPU = 10498.8226 (sec) ---------------- -TotEng = -3314.6157 KinEng = 639.9473 Temp = 296.5318 -PotEng = -3954.5629 E_bond = 2.1248 E_angle = 4.0366 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.6647 -E_coul = 27069.4830 E_long = -31750.8721 Press = -302.9945 -Volume = 10890.4303 -SHAKE stats (type/ave/delta) on step 1110000 - 2 0.956976 6.01352e-06 - 2 104.52 0.00044498 ----------------- Step 1110000 ----- CPU = 10546.5692 (sec) ---------------- -TotEng = -3287.0567 KinEng = 657.0958 Temp = 304.4779 -PotEng = -3944.1525 E_bond = 0.5444 E_angle = 1.3978 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6102 -E_coul = 27047.5993 E_long = -31748.3043 Press = -117.0841 -Volume = 11184.7463 -SHAKE stats (type/ave/delta) on step 1115000 - 2 0.956976 9.37838e-06 - 2 104.52 0.000705072 ----------------- Step 1115000 ----- CPU = 10593.9314 (sec) ---------------- -TotEng = -3236.4385 KinEng = 663.9145 Temp = 307.6375 -PotEng = -3900.3530 E_bond = 1.5174 E_angle = 2.4506 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.3440 -E_coul = 27080.9088 E_long = -31750.5738 Press = 688.6441 -Volume = 10932.7850 -SHAKE stats (type/ave/delta) on step 1120000 - 2 0.95703 5.71359e-06 - 2 104.52 0.000419667 ----------------- Step 1120000 ----- CPU = 10642.3369 (sec) ---------------- -TotEng = -3313.9234 KinEng = 635.4880 Temp = 294.4655 -PotEng = -3949.4114 E_bond = 1.8207 E_angle = 0.9214 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1807 -E_coul = 27038.9418 E_long = -31749.2761 Press = 846.0295 -Volume = 10716.7224 -SHAKE stats (type/ave/delta) on step 1125000 - 2 0.957024 1.02084e-05 - 2 104.52 0.00100185 ----------------- Step 1125000 ----- CPU = 10690.1429 (sec) ---------------- -TotEng = -3318.5739 KinEng = 640.1556 Temp = 296.6283 -PotEng = -3958.7294 E_bond = 1.2947 E_angle = 1.9642 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.5881 -E_coul = 27098.4604 E_long = -31749.0368 Press = -941.5746 -Volume = 10728.4828 -SHAKE stats (type/ave/delta) on step 1130000 - 2 0.956984 6.44148e-06 - 2 104.52 0.000509185 ----------------- Step 1130000 ----- CPU = 10735.2098 (sec) ---------------- -TotEng = -3271.2143 KinEng = 675.5230 Temp = 313.0165 -PotEng = -3946.7372 E_bond = 1.7221 E_angle = 1.7611 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7109 -E_coul = 27037.5065 E_long = -31745.4378 Press = -171.9769 -Volume = 11254.6824 -SHAKE stats (type/ave/delta) on step 1135000 - 2 0.957011 4.88891e-06 - 2 104.52 0.000412991 ----------------- Step 1135000 ----- CPU = 10780.9783 (sec) ---------------- -TotEng = -3257.2398 KinEng = 677.0894 Temp = 313.7424 -PotEng = -3934.3293 E_bond = 0.6643 E_angle = 0.8403 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9808 -E_coul = 27060.0028 E_long = -31747.8175 Press = 791.6936 -Volume = 10874.8224 -SHAKE stats (type/ave/delta) on step 1140000 - 2 0.956928 4.46236e-06 - 2 104.52 0.000423663 ----------------- Step 1140000 ----- CPU = 10828.0462 (sec) ---------------- -TotEng = -3338.6391 KinEng = 636.7471 Temp = 295.0490 -PotEng = -3975.3862 E_bond = 0.9807 E_angle = 0.2360 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9944 -E_coul = 27036.5180 E_long = -31749.1154 Press = -334.7681 -Volume = 10966.0342 -SHAKE stats (type/ave/delta) on step 1145000 - 2 0.957016 5.59148e-06 - 2 104.52 0.000449932 ----------------- Step 1145000 ----- CPU = 10873.8045 (sec) ---------------- -TotEng = -3303.6348 KinEng = 631.1783 Temp = 292.4686 -PotEng = -3934.8131 E_bond = 1.5793 E_angle = 1.8429 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.4651 -E_coul = 27086.1116 E_long = -31748.8119 Press = -511.7001 -Volume = 11067.2808 -SHAKE stats (type/ave/delta) on step 1150000 - 2 0.957045 4.99138e-06 - 2 104.52 0.000431356 ----------------- Step 1150000 ----- CPU = 10919.5112 (sec) ---------------- -TotEng = -3261.8119 KinEng = 665.2458 Temp = 308.2544 -PotEng = -3927.0577 E_bond = 1.7358 E_angle = 0.5469 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5958 -E_coul = 27124.6552 E_long = -31750.5914 Press = -783.4571 -Volume = 11125.2622 -SHAKE stats (type/ave/delta) on step 1155000 - 2 0.957005 7.63902e-06 - 2 104.52 0.000536439 ----------------- Step 1155000 ----- CPU = 10966.9614 (sec) ---------------- -TotEng = -3334.6421 KinEng = 650.1904 Temp = 301.2782 -PotEng = -3984.8324 E_bond = 0.7491 E_angle = 1.2616 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3031 -E_coul = 27032.0793 E_long = -31749.2256 Press = -356.2515 -Volume = 10748.2160 -SHAKE stats (type/ave/delta) on step 1160000 - 2 0.95699 8.72419e-06 - 2 104.52 0.000649018 ----------------- Step 1160000 ----- CPU = 11014.6466 (sec) ---------------- -TotEng = -3261.3324 KinEng = 664.6779 Temp = 307.9912 -PotEng = -3926.0103 E_bond = 1.3978 E_angle = 2.0693 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1734 -E_coul = 27063.5850 E_long = -31751.2358 Press = 322.7329 -Volume = 10977.3243 -SHAKE stats (type/ave/delta) on step 1165000 - 2 0.957011 5.21243e-06 - 2 104.52 0.000454136 ----------------- Step 1165000 ----- CPU = 11062.9043 (sec) ---------------- -TotEng = -3353.4947 KinEng = 621.8527 Temp = 288.1474 -PotEng = -3975.3474 E_bond = 1.3498 E_angle = 0.9705 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9872 -E_coul = 27020.2453 E_long = -31752.9002 Press = -90.5482 -Volume = 10962.0876 -SHAKE stats (type/ave/delta) on step 1170000 - 2 0.956951 5.57238e-06 - 2 104.52 0.000463478 ----------------- Step 1170000 ----- CPU = 11111.1891 (sec) ---------------- -TotEng = -3261.1784 KinEng = 664.9614 Temp = 308.1226 -PotEng = -3926.1397 E_bond = 1.4976 E_angle = 4.1751 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.8051 -E_coul = 27022.4716 E_long = -31748.0891 Press = 947.7558 -Volume = 11078.6005 -SHAKE stats (type/ave/delta) on step 1175000 - 2 0.956971 4.63668e-06 - 2 104.52 0.000409176 ----------------- Step 1175000 ----- CPU = 11159.5580 (sec) ---------------- -TotEng = -3291.1494 KinEng = 632.4303 Temp = 293.0487 -PotEng = -3923.5797 E_bond = 0.3212 E_angle = 2.4686 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.2063 -E_coul = 27087.9220 E_long = -31751.4978 Press = 148.4481 -Volume = 10920.0387 -SHAKE stats (type/ave/delta) on step 1180000 - 2 0.957032 7.59366e-06 - 2 104.52 0.000917025 ----------------- Step 1180000 ----- CPU = 11207.3645 (sec) ---------------- -TotEng = -3372.1013 KinEng = 651.3440 Temp = 301.8127 -PotEng = -4023.4453 E_bond = 1.4052 E_angle = 2.1160 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8601 -E_coul = 26959.1009 E_long = -31751.9275 Press = 59.2900 -Volume = 11066.6126 -SHAKE stats (type/ave/delta) on step 1185000 - 2 0.956961 1.36851e-05 - 2 104.52 0.0013335 ----------------- Step 1185000 ----- CPU = 11255.6692 (sec) ---------------- -TotEng = -3317.1973 KinEng = 637.4704 Temp = 295.3841 -PotEng = -3954.6677 E_bond = 0.3496 E_angle = 0.7534 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.1258 -E_coul = 27054.0114 E_long = -31746.9079 Press = -116.1790 -Volume = 11028.7381 -SHAKE stats (type/ave/delta) on step 1190000 - 2 0.95701 5.1605e-06 - 2 104.52 0.000415532 ----------------- Step 1190000 ----- CPU = 11304.4784 (sec) ---------------- -TotEng = -3295.3259 KinEng = 660.4940 Temp = 306.0525 -PotEng = -3955.8198 E_bond = 1.3223 E_angle = 2.5837 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4612 -E_coul = 27086.9622 E_long = -31750.1493 Press = -993.6671 -Volume = 10970.0784 -SHAKE stats (type/ave/delta) on step 1195000 - 2 0.956959 8.29341e-06 - 2 104.52 0.000566916 ----------------- Step 1195000 ----- CPU = 11352.4284 (sec) ---------------- -TotEng = -3335.9876 KinEng = 626.6940 Temp = 290.3907 -PotEng = -3962.6816 E_bond = 1.1360 E_angle = 2.1837 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5904 -E_coul = 27039.7876 E_long = -31750.3793 Press = 272.1800 -Volume = 10688.7919 -SHAKE stats (type/ave/delta) on step 1200000 - 2 0.956984 6.50927e-06 - 2 104.52 0.000465515 ----------------- Step 1200000 ----- CPU = 11400.7489 (sec) ---------------- -TotEng = -3317.0459 KinEng = 655.0371 Temp = 303.5240 -PotEng = -3972.0830 E_bond = 1.5728 E_angle = 2.2441 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.9021 -E_coul = 26997.6612 E_long = -31751.4632 Press = 521.6406 -Volume = 11018.2020 -SHAKE stats (type/ave/delta) on step 1205000 - 2 0.957085 7.16349e-06 - 2 104.52 0.000885415 ----------------- Step 1205000 ----- CPU = 11448.2825 (sec) ---------------- -TotEng = -3304.8201 KinEng = 656.1966 Temp = 304.0613 -PotEng = -3961.0167 E_bond = 1.5691 E_angle = 0.5964 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9499 -E_coul = 27056.6531 E_long = -31748.7852 Press = -820.6333 -Volume = 11162.0074 -SHAKE stats (type/ave/delta) on step 1210000 - 2 0.956996 6.78825e-06 - 2 104.52 0.000702966 ----------------- Step 1210000 ----- CPU = 11496.7899 (sec) ---------------- -TotEng = -3282.7276 KinEng = 656.6493 Temp = 304.2710 -PotEng = -3939.3769 E_bond = 1.2561 E_angle = 4.1062 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2120 -E_coul = 27071.3814 E_long = -31750.3326 Press = 104.6074 -Volume = 10903.9445 -SHAKE stats (type/ave/delta) on step 1215000 - 2 0.957061 4.1807e-06 - 2 104.52 0.000387886 ----------------- Step 1215000 ----- CPU = 11544.6384 (sec) ---------------- -TotEng = -3357.7243 KinEng = 633.2560 Temp = 293.4313 -PotEng = -3990.9803 E_bond = 0.4823 E_angle = 2.1463 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9451 -E_coul = 26973.6088 E_long = -31751.1627 Press = 483.5038 -Volume = 10933.1109 -SHAKE stats (type/ave/delta) on step 1220000 - 2 0.957051 1.41242e-05 - 2 104.52 0.000920298 ----------------- Step 1220000 ----- CPU = 11592.7180 (sec) ---------------- -TotEng = -3255.4799 KinEng = 641.7280 Temp = 297.3570 -PotEng = -3897.2079 E_bond = 1.3883 E_angle = 3.2882 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 659.1989 -E_coul = 27189.0557 E_long = -31750.1390 Press = -1594.7185 -Volume = 11301.9795 -SHAKE stats (type/ave/delta) on step 1225000 - 2 0.956963 4.5409e-06 - 2 104.52 0.000395432 ----------------- Step 1225000 ----- CPU = 11640.0421 (sec) ---------------- -TotEng = -3365.0861 KinEng = 636.0923 Temp = 294.7456 -PotEng = -4001.1784 E_bond = 1.2799 E_angle = 0.7388 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8615 -E_coul = 26980.3114 E_long = -31750.3701 Press = -154.0587 -Volume = 11181.6769 -SHAKE stats (type/ave/delta) on step 1230000 - 2 0.957026 6.66636e-06 - 2 104.52 0.000524252 ----------------- Step 1230000 ----- CPU = 11686.4215 (sec) ---------------- -TotEng = -3310.0127 KinEng = 643.6517 Temp = 298.2484 -PotEng = -3953.6644 E_bond = 2.0536 E_angle = 1.2718 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3508 -E_coul = 27041.5413 E_long = -31751.8819 Press = 143.3935 -Volume = 10906.6468 -SHAKE stats (type/ave/delta) on step 1235000 - 2 0.956986 3.97912e-06 - 2 104.52 0.000425625 ----------------- Step 1235000 ----- CPU = 11734.0442 (sec) ---------------- -TotEng = -3258.7947 KinEng = 644.2590 Temp = 298.5297 -PotEng = -3903.0537 E_bond = 1.0599 E_angle = 0.8199 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8089 -E_coul = 27113.4748 E_long = -31749.2171 Press = 504.9685 -Volume = 10817.8543 -SHAKE stats (type/ave/delta) on step 1240000 - 2 0.95696 4.62146e-06 - 2 104.52 0.000474269 ----------------- Step 1240000 ----- CPU = 11783.1323 (sec) ---------------- -TotEng = -3321.9352 KinEng = 632.6850 Temp = 293.1667 -PotEng = -3954.6202 E_bond = 0.4570 E_angle = 2.1397 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3594 -E_coul = 27028.5207 E_long = -31747.0969 Press = 52.2031 -Volume = 11157.3839 -SHAKE stats (type/ave/delta) on step 1245000 - 2 0.95694 4.88043e-06 - 2 104.52 0.000442675 ----------------- Step 1245000 ----- CPU = 11831.7909 (sec) ---------------- -TotEng = -3285.1872 KinEng = 638.2041 Temp = 295.7241 -PotEng = -3923.3913 E_bond = 2.7401 E_angle = 1.3147 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.5326 -E_coul = 27006.5758 E_long = -31749.5544 Press = 2157.7216 -Volume = 10792.4832 -SHAKE stats (type/ave/delta) on step 1250000 - 2 0.957017 6.02504e-06 - 2 104.52 0.000754389 ----------------- Step 1250000 ----- CPU = 11880.2559 (sec) ---------------- -TotEng = -3259.9410 KinEng = 683.3175 Temp = 316.6283 -PotEng = -3943.2585 E_bond = 1.8828 E_angle = 1.9251 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.9820 -E_coul = 27107.0628 E_long = -31749.1111 Press = -1276.7644 -Volume = 11256.7024 -SHAKE stats (type/ave/delta) on step 1255000 - 2 0.956944 5.73221e-06 - 2 104.52 0.000512162 ----------------- Step 1255000 ----- CPU = 11925.9094 (sec) ---------------- -TotEng = -3322.7220 KinEng = 598.0668 Temp = 277.1257 -PotEng = -3920.7888 E_bond = 0.8264 E_angle = 0.9598 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.7954 -E_coul = 27034.0303 E_long = -31749.4006 Press = 1195.7538 -Volume = 10961.1943 -SHAKE stats (type/ave/delta) on step 1260000 - 2 0.95701 4.57533e-06 - 2 104.52 0.000425509 ----------------- Step 1260000 ----- CPU = 11971.4215 (sec) ---------------- -TotEng = -3301.1590 KinEng = 639.7193 Temp = 296.4262 -PotEng = -3940.8783 E_bond = 0.8955 E_angle = 1.3816 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.3087 -E_coul = 27058.7858 E_long = -31749.2500 Press = -359.7052 -Volume = 11371.4725 -SHAKE stats (type/ave/delta) on step 1265000 - 2 0.957038 5.37716e-06 - 2 104.52 0.000444214 ----------------- Step 1265000 ----- CPU = 12015.5920 (sec) ---------------- -TotEng = -3343.2203 KinEng = 610.4658 Temp = 282.8710 -PotEng = -3953.6862 E_bond = 0.9407 E_angle = 0.3804 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7994 -E_coul = 27066.4719 E_long = -31752.2784 Press = -247.0877 -Volume = 11038.4773 -SHAKE stats (type/ave/delta) on step 1270000 - 2 0.957036 5.30035e-06 - 2 104.52 0.000432439 ----------------- Step 1270000 ----- CPU = 12059.8104 (sec) ---------------- -TotEng = -3251.6893 KinEng = 659.4576 Temp = 305.5723 -PotEng = -3911.1469 E_bond = 1.7457 E_angle = 0.8366 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3916 -E_coul = 27100.5383 E_long = -31746.6591 Press = -29.8757 -Volume = 11042.6669 -SHAKE stats (type/ave/delta) on step 1275000 - 2 0.956996 1.08694e-05 - 2 104.52 0.00150776 ----------------- Step 1275000 ----- CPU = 12104.7518 (sec) ---------------- -TotEng = -3338.1934 KinEng = 651.4811 Temp = 301.8763 -PotEng = -3989.6745 E_bond = 1.7297 E_angle = 1.6342 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2290 -E_coul = 26993.0450 E_long = -31751.3125 Press = 304.9711 -Volume = 10948.6278 -SHAKE stats (type/ave/delta) on step 1280000 - 2 0.957037 6.61675e-06 - 2 104.52 0.000608636 ----------------- Step 1280000 ----- CPU = 12152.3509 (sec) ---------------- -TotEng = -3326.3050 KinEng = 653.0028 Temp = 302.5814 -PotEng = -3979.3078 E_bond = 0.1847 E_angle = 2.4527 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7021 -E_coul = 27017.6755 E_long = -31749.3228 Press = -66.5233 -Volume = 10976.7046 -SHAKE stats (type/ave/delta) on step 1285000 - 2 0.957029 8.66155e-06 - 2 104.52 0.000706229 ----------------- Step 1285000 ----- CPU = 12200.4934 (sec) ---------------- -TotEng = -3319.1122 KinEng = 649.1125 Temp = 300.7787 -PotEng = -3968.2248 E_bond = 3.4179 E_angle = 3.9623 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3833 -E_coul = 27020.0287 E_long = -31749.0169 Press = 443.4767 -Volume = 10819.8678 -SHAKE stats (type/ave/delta) on step 1290000 - 2 0.956993 5.46954e-06 - 2 104.52 0.000460244 ----------------- Step 1290000 ----- CPU = 12248.9783 (sec) ---------------- -TotEng = -3281.0973 KinEng = 664.1013 Temp = 307.7241 -PotEng = -3945.1987 E_bond = 1.4381 E_angle = 2.3472 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2821 -E_coul = 27058.7679 E_long = -31747.0339 Press = 51.8457 -Volume = 10906.5445 -SHAKE stats (type/ave/delta) on step 1295000 - 2 0.956983 8.85868e-06 - 2 104.52 0.000633305 ----------------- Step 1295000 ----- CPU = 12296.0544 (sec) ---------------- -TotEng = -3261.3624 KinEng = 636.1093 Temp = 294.7535 -PotEng = -3897.4717 E_bond = 2.0511 E_angle = 1.8284 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0610 -E_coul = 27088.7022 E_long = -31748.1144 Press = 234.6563 -Volume = 11071.1634 -SHAKE stats (type/ave/delta) on step 1300000 - 2 0.957037 4.23642e-06 - 2 104.52 0.000436968 ----------------- Step 1300000 ----- CPU = 12344.3351 (sec) ---------------- -TotEng = -3316.9083 KinEng = 627.1995 Temp = 290.6249 -PotEng = -3944.1078 E_bond = 1.0020 E_angle = 1.6467 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.9330 -E_coul = 27080.7455 E_long = -31750.4351 Press = 28.9985 -Volume = 10687.2292 -SHAKE stats (type/ave/delta) on step 1305000 - 2 0.957025 8.73389e-06 - 2 104.52 0.000523504 ----------------- Step 1305000 ----- CPU = 12393.7075 (sec) ---------------- -TotEng = -3258.3101 KinEng = 672.4407 Temp = 311.5883 -PotEng = -3930.7508 E_bond = 3.4825 E_angle = 1.3569 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.7914 -E_coul = 27047.0490 E_long = -31748.4306 Press = 1094.9925 -Volume = 10826.1367 -SHAKE stats (type/ave/delta) on step 1310000 - 2 0.957019 5.45085e-06 - 2 104.52 0.000385284 ----------------- Step 1310000 ----- CPU = 12440.4190 (sec) ---------------- -TotEng = -3303.7165 KinEng = 644.3432 Temp = 298.5688 -PotEng = -3948.0597 E_bond = 0.3734 E_angle = 4.2071 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1059 -E_coul = 27052.8952 E_long = -31748.6414 Press = -117.1491 -Volume = 11182.4002 -SHAKE stats (type/ave/delta) on step 1315000 - 2 0.956987 6.34973e-06 - 2 104.52 0.000666287 ----------------- Step 1315000 ----- CPU = 12487.8617 (sec) ---------------- -TotEng = -3281.4033 KinEng = 691.0059 Temp = 320.1908 -PotEng = -3972.4091 E_bond = 0.2597 E_angle = 2.4057 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.7140 -E_coul = 27083.5512 E_long = -31752.3397 Press = -553.4778 -Volume = 10683.2183 -SHAKE stats (type/ave/delta) on step 1320000 - 2 0.956996 8.44592e-06 - 2 104.52 0.000813971 ----------------- Step 1320000 ----- CPU = 12535.5655 (sec) ---------------- -TotEng = -3326.0491 KinEng = 625.0307 Temp = 289.6199 -PotEng = -3951.0797 E_bond = 0.4896 E_angle = 1.0179 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3623 -E_coul = 27069.9298 E_long = -31748.8793 Press = -253.3660 -Volume = 10832.6919 -SHAKE stats (type/ave/delta) on step 1325000 - 2 0.957023 8.05827e-06 - 2 104.52 0.000442147 ----------------- Step 1325000 ----- CPU = 12582.3759 (sec) ---------------- -TotEng = -3320.2129 KinEng = 629.4258 Temp = 291.6565 -PotEng = -3949.6387 E_bond = 0.7271 E_angle = 1.2776 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.1749 -E_coul = 27102.6260 E_long = -31749.4443 Press = -787.7392 -Volume = 10899.8909 -SHAKE stats (type/ave/delta) on step 1330000 - 2 0.956998 1.3782e-05 - 2 104.52 0.00152939 ----------------- Step 1330000 ----- CPU = 12631.0310 (sec) ---------------- -TotEng = -3197.2413 KinEng = 668.1329 Temp = 309.5922 -PotEng = -3865.3742 E_bond = 1.0343 E_angle = 2.0556 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1184 -E_coul = 27145.7380 E_long = -31750.3206 Press = 835.7960 -Volume = 10836.2199 -SHAKE stats (type/ave/delta) on step 1335000 - 2 0.957009 5.90827e-06 - 2 104.52 0.00066131 ----------------- Step 1335000 ----- CPU = 12679.2959 (sec) ---------------- -TotEng = -3287.3761 KinEng = 661.6714 Temp = 306.5981 -PotEng = -3949.0475 E_bond = 0.6744 E_angle = 2.1128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8723 -E_coul = 27044.5897 E_long = -31749.2967 Press = 140.2236 -Volume = 10955.3027 -SHAKE stats (type/ave/delta) on step 1340000 - 2 0.956998 4.46734e-06 - 2 104.52 0.000399413 ----------------- Step 1340000 ----- CPU = 12726.6589 (sec) ---------------- -TotEng = -3282.4332 KinEng = 645.4671 Temp = 299.0896 -PotEng = -3927.9003 E_bond = 0.4355 E_angle = 1.7185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6453 -E_coul = 27043.7565 E_long = -31746.4561 Press = 930.0643 -Volume = 10955.1647 -SHAKE stats (type/ave/delta) on step 1345000 - 2 0.957032 5.74289e-06 - 2 104.52 0.000572858 ----------------- Step 1345000 ----- CPU = 12775.4008 (sec) ---------------- -TotEng = -3268.3022 KinEng = 664.4257 Temp = 307.8744 -PotEng = -3932.7279 E_bond = 0.7676 E_angle = 0.7714 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5113 -E_coul = 27053.8026 E_long = -31748.5807 Press = 713.3397 -Volume = 10870.4217 -SHAKE stats (type/ave/delta) on step 1350000 - 2 0.957015 1.057e-05 - 2 104.52 0.00131278 ----------------- Step 1350000 ----- CPU = 12823.6363 (sec) ---------------- -TotEng = -3297.7468 KinEng = 659.1621 Temp = 305.4354 -PotEng = -3956.9089 E_bond = 1.3216 E_angle = 1.0441 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0076 -E_coul = 27036.9486 E_long = -31749.2309 Press = 68.3715 -Volume = 10987.2411 -SHAKE stats (type/ave/delta) on step 1355000 - 2 0.957021 6.52641e-06 - 2 104.52 0.000556518 ----------------- Step 1355000 ----- CPU = 12871.6262 (sec) ---------------- -TotEng = -3254.2578 KinEng = 670.3333 Temp = 310.6118 -PotEng = -3924.5911 E_bond = 1.3447 E_angle = 2.7018 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.2674 -E_coul = 27009.5046 E_long = -31746.4097 Press = 1026.5810 -Volume = 11306.7495 -SHAKE stats (type/ave/delta) on step 1360000 - 2 0.956983 7.37077e-06 - 2 104.52 0.000632053 ----------------- Step 1360000 ----- CPU = 12920.2908 (sec) ---------------- -TotEng = -3290.7086 KinEng = 627.2842 Temp = 290.6642 -PotEng = -3917.9928 E_bond = 0.5730 E_angle = 1.7904 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6058 -E_coul = 27081.9153 E_long = -31746.8773 Press = 372.4716 -Volume = 10943.1142 -SHAKE stats (type/ave/delta) on step 1365000 - 2 0.956951 8.49816e-06 - 2 104.52 0.000560437 ----------------- Step 1365000 ----- CPU = 12969.1169 (sec) ---------------- -TotEng = -3365.2507 KinEng = 646.1777 Temp = 299.4188 -PotEng = -4011.4284 E_bond = 1.1696 E_angle = 2.0133 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.6075 -E_coul = 26939.4381 E_long = -31749.6568 Press = 718.7840 -Volume = 10670.0230 -SHAKE stats (type/ave/delta) on step 1370000 - 2 0.956994 8.62122e-06 - 2 104.52 0.000632004 ----------------- Step 1370000 ----- CPU = 13018.1202 (sec) ---------------- -TotEng = -3300.3484 KinEng = 630.0056 Temp = 291.9252 -PotEng = -3930.3541 E_bond = 0.5396 E_angle = 1.0367 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9088 -E_coul = 27088.1187 E_long = -31751.9578 Press = 151.5372 -Volume = 10906.7120 -SHAKE stats (type/ave/delta) on step 1375000 - 2 0.956982 1.15041e-05 - 2 104.52 0.000943201 ----------------- Step 1375000 ----- CPU = 13066.4797 (sec) ---------------- -TotEng = -3332.7540 KinEng = 642.8612 Temp = 297.8821 -PotEng = -3975.6153 E_bond = 1.0024 E_angle = 2.3956 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9437 -E_coul = 26989.2911 E_long = -31752.2481 Press = 556.4950 -Volume = 10883.4704 -SHAKE stats (type/ave/delta) on step 1380000 - 2 0.956988 5.99396e-06 - 2 104.52 0.000439259 ----------------- Step 1380000 ----- CPU = 13111.7741 (sec) ---------------- -TotEng = -3308.6774 KinEng = 625.5606 Temp = 289.8655 -PotEng = -3934.2379 E_bond = 0.5501 E_angle = 1.7792 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.9271 -E_coul = 27044.5683 E_long = -31749.0627 Press = 934.2878 -Volume = 10947.4042 -SHAKE stats (type/ave/delta) on step 1385000 - 2 0.957007 1.03743e-05 - 2 104.52 0.000636051 ----------------- Step 1385000 ----- CPU = 13156.8334 (sec) ---------------- -TotEng = -3277.7295 KinEng = 648.3262 Temp = 300.4144 -PotEng = -3926.0558 E_bond = 0.8537 E_angle = 2.1183 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9716 -E_coul = 27121.1043 E_long = -31750.1037 Press = -965.8407 -Volume = 11049.4549 -SHAKE stats (type/ave/delta) on step 1390000 - 2 0.957 1.10418e-05 - 2 104.52 0.000730366 ----------------- Step 1390000 ----- CPU = 13201.8393 (sec) ---------------- -TotEng = -3322.3982 KinEng = 653.3937 Temp = 302.7625 -PotEng = -3975.7919 E_bond = 0.8424 E_angle = 1.7367 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.1495 -E_coul = 26968.4730 E_long = -31746.9935 Press = 1043.2794 -Volume = 10891.8476 -SHAKE stats (type/ave/delta) on step 1395000 - 2 0.956949 6.05019e-06 - 2 104.52 0.000505654 ----------------- Step 1395000 ----- CPU = 13247.6635 (sec) ---------------- -TotEng = -3314.0741 KinEng = 660.4304 Temp = 306.0231 -PotEng = -3974.5045 E_bond = 0.1936 E_angle = 0.5268 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.0354 -E_coul = 27003.3570 E_long = -31750.6173 Press = -209.5808 -Volume = 11421.9651 -SHAKE stats (type/ave/delta) on step 1400000 - 2 0.957023 4.84885e-06 - 2 104.52 0.00036711 ----------------- Step 1400000 ----- CPU = 13293.2615 (sec) ---------------- -TotEng = -3390.2918 KinEng = 628.5281 Temp = 291.2405 -PotEng = -4018.8198 E_bond = 0.4632 E_angle = 1.8529 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.5939 -E_coul = 26932.4826 E_long = -31747.2124 Press = 276.7268 -Volume = 11034.1759 -SHAKE stats (type/ave/delta) on step 1405000 - 2 0.956996 1.04516e-05 - 2 104.52 0.000968104 ----------------- Step 1405000 ----- CPU = 13342.4418 (sec) ---------------- -TotEng = -3349.0659 KinEng = 642.9319 Temp = 297.9148 -PotEng = -3991.9978 E_bond = 0.7536 E_angle = 1.1108 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4532 -E_coul = 26986.8574 E_long = -31749.1728 Press = -66.9259 -Volume = 11109.7193 -SHAKE stats (type/ave/delta) on step 1410000 - 2 0.957004 8.00891e-06 - 2 104.52 0.000517934 ----------------- Step 1410000 ----- CPU = 13390.2105 (sec) ---------------- -TotEng = -3311.4182 KinEng = 627.7645 Temp = 290.8867 -PotEng = -3939.1827 E_bond = 0.2864 E_angle = 1.6418 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3566 -E_coul = 27058.1325 E_long = -31748.6001 Press = 179.0110 -Volume = 11025.0193 -SHAKE stats (type/ave/delta) on step 1415000 - 2 0.957006 6.74794e-06 - 2 104.52 0.000586623 ----------------- Step 1415000 ----- CPU = 13438.5822 (sec) ---------------- -TotEng = -3333.3735 KinEng = 649.9429 Temp = 301.1635 -PotEng = -3983.3163 E_bond = 1.2467 E_angle = 1.9237 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1999 -E_coul = 26983.4867 E_long = -31750.1734 Press = 345.5324 -Volume = 11048.8615 -SHAKE stats (type/ave/delta) on step 1420000 - 2 0.957016 6.61152e-06 - 2 104.52 0.000459097 ----------------- Step 1420000 ----- CPU = 13485.7315 (sec) ---------------- -TotEng = -3389.0327 KinEng = 625.1483 Temp = 289.6745 -PotEng = -4014.1811 E_bond = 0.8763 E_angle = 2.0875 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.2492 -E_coul = 26942.9643 E_long = -31752.3583 Press = 644.0925 -Volume = 10858.0656 -SHAKE stats (type/ave/delta) on step 1425000 - 2 0.957018 5.85763e-06 - 2 104.52 0.000482381 ----------------- Step 1425000 ----- CPU = 13533.2211 (sec) ---------------- -TotEng = -3319.6496 KinEng = 654.8979 Temp = 303.4595 -PotEng = -3974.5475 E_bond = 1.7670 E_angle = 1.1612 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8360 -E_coul = 27018.8307 E_long = -31750.1424 Press = 151.9918 -Volume = 10875.3865 -SHAKE stats (type/ave/delta) on step 1430000 - 2 0.956996 4.79109e-06 - 2 104.52 0.000416504 ----------------- Step 1430000 ----- CPU = 13581.6027 (sec) ---------------- -TotEng = -3274.9691 KinEng = 641.7595 Temp = 297.3715 -PotEng = -3916.7286 E_bond = 1.1818 E_angle = 0.6837 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.4084 -E_coul = 27125.1043 E_long = -31749.1067 Press = -341.0192 -Volume = 11148.9424 -SHAKE stats (type/ave/delta) on step 1435000 - 2 0.957078 1.03992e-05 - 2 104.52 0.000703425 ----------------- Step 1435000 ----- CPU = 13630.5121 (sec) ---------------- -TotEng = -3324.0856 KinEng = 650.5758 Temp = 301.4568 -PotEng = -3974.6614 E_bond = 2.8975 E_angle = 0.4805 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3152 -E_coul = 27026.1428 E_long = -31749.4973 Press = -404.0621 -Volume = 10974.8958 -SHAKE stats (type/ave/delta) on step 1440000 - 2 0.956948 1.4722e-05 - 2 104.52 0.00106221 ----------------- Step 1440000 ----- CPU = 13678.3245 (sec) ---------------- -TotEng = -3301.8994 KinEng = 665.3925 Temp = 308.3224 -PotEng = -3967.2919 E_bond = 0.4499 E_angle = 3.3424 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.6778 -E_coul = 27060.8792 E_long = -31745.6413 Press = -558.2325 -Volume = 10935.5892 -SHAKE stats (type/ave/delta) on step 1445000 - 2 0.956988 1.78538e-05 - 2 104.52 0.00157224 ----------------- Step 1445000 ----- CPU = 13725.8410 (sec) ---------------- -TotEng = -3296.3987 KinEng = 635.0720 Temp = 294.2728 -PotEng = -3931.4707 E_bond = 1.0605 E_angle = 0.4330 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.3389 -E_coul = 27143.5567 E_long = -31748.8597 Press = -941.1276 -Volume = 10895.7755 -SHAKE stats (type/ave/delta) on step 1450000 - 2 0.95696 6.22717e-06 - 2 104.52 0.000446027 ----------------- Step 1450000 ----- CPU = 13773.8364 (sec) ---------------- -TotEng = -3221.8185 KinEng = 673.6634 Temp = 312.1548 -PotEng = -3895.4819 E_bond = 0.7380 E_angle = 1.6850 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6651 -E_coul = 27118.0854 E_long = -31749.6555 Press = 497.9760 -Volume = 10833.5566 -SHAKE stats (type/ave/delta) on step 1455000 - 2 0.957035 1.11316e-05 - 2 104.52 0.000886566 ----------------- Step 1455000 ----- CPU = 13822.1215 (sec) ---------------- -TotEng = -3282.9922 KinEng = 639.4720 Temp = 296.3116 -PotEng = -3922.4642 E_bond = 2.3023 E_angle = 1.7579 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0996 -E_coul = 27087.3874 E_long = -31750.0114 Press = 653.1357 -Volume = 10801.2482 -SHAKE stats (type/ave/delta) on step 1460000 - 2 0.95699 1.17627e-05 - 2 104.52 0.000980312 ----------------- Step 1460000 ----- CPU = 13869.8174 (sec) ---------------- -TotEng = -3323.5782 KinEng = 646.9302 Temp = 299.7675 -PotEng = -3970.5084 E_bond = 0.6243 E_angle = 0.6499 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2166 -E_coul = 27002.6164 E_long = -31749.6156 Press = 114.0280 -Volume = 11205.6014 -SHAKE stats (type/ave/delta) on step 1465000 - 2 0.957028 8.3649e-06 - 2 104.52 0.000701262 ----------------- Step 1465000 ----- CPU = 13917.1427 (sec) ---------------- -TotEng = -3316.8420 KinEng = 649.7781 Temp = 301.0871 -PotEng = -3966.6201 E_bond = 1.6100 E_angle = 1.8261 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8648 -E_coul = 27044.7051 E_long = -31749.6262 Press = -412.9303 -Volume = 11170.9003 -SHAKE stats (type/ave/delta) on step 1470000 - 2 0.956998 1.34503e-05 - 2 104.52 0.000957569 ----------------- Step 1470000 ----- CPU = 13963.8000 (sec) ---------------- -TotEng = -3310.7369 KinEng = 638.4161 Temp = 295.8223 -PotEng = -3949.1530 E_bond = 1.3768 E_angle = 3.9130 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.0803 -E_coul = 27008.9475 E_long = -31748.4706 Press = 522.8519 -Volume = 11025.3434 -SHAKE stats (type/ave/delta) on step 1475000 - 2 0.956986 1.13266e-05 - 2 104.52 0.000610866 ----------------- Step 1475000 ----- CPU = 14010.3701 (sec) ---------------- -TotEng = -3305.8969 KinEng = 614.4190 Temp = 284.7028 -PotEng = -3920.3159 E_bond = 1.5457 E_angle = 3.1624 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.9622 -E_coul = 27043.4380 E_long = -31748.4241 Press = 1256.3627 -Volume = 11000.5972 -SHAKE stats (type/ave/delta) on step 1480000 - 2 0.956997 1.27345e-05 - 2 104.52 0.00109063 ----------------- Step 1480000 ----- CPU = 14057.9218 (sec) ---------------- -TotEng = -3289.4810 KinEng = 636.3054 Temp = 294.8443 -PotEng = -3925.7864 E_bond = 0.7702 E_angle = 0.7853 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1608 -E_coul = 27111.9343 E_long = -31749.4369 Press = -759.4649 -Volume = 11124.5535 -SHAKE stats (type/ave/delta) on step 1485000 - 2 0.957056 6.34496e-06 - 2 104.52 0.00046804 ----------------- Step 1485000 ----- CPU = 14106.9194 (sec) ---------------- -TotEng = -3215.6074 KinEng = 666.2345 Temp = 308.7125 -PotEng = -3881.8420 E_bond = 0.8013 E_angle = 2.5057 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8380 -E_coul = 27103.5647 E_long = -31748.5516 Press = 920.2586 -Volume = 10933.5340 -SHAKE stats (type/ave/delta) on step 1490000 - 2 0.957011 4.69894e-06 - 2 104.52 0.000371088 ----------------- Step 1490000 ----- CPU = 14154.7080 (sec) ---------------- -TotEng = -3308.4044 KinEng = 649.0081 Temp = 300.7303 -PotEng = -3957.4125 E_bond = 0.8270 E_angle = 2.3640 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 847.5133 -E_coul = 26941.9878 E_long = -31750.1047 Press = 1940.4370 -Volume = 10943.1547 -SHAKE stats (type/ave/delta) on step 1495000 - 2 0.957022 5.98789e-06 - 2 104.52 0.000538926 ----------------- Step 1495000 ----- CPU = 14203.9762 (sec) ---------------- -TotEng = -3342.5582 KinEng = 634.4231 Temp = 293.9721 -PotEng = -3976.9813 E_bond = 0.1584 E_angle = 0.9444 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.1263 -E_coul = 26983.4022 E_long = -31750.6127 Press = 603.5874 -Volume = 10976.7836 -SHAKE stats (type/ave/delta) on step 1500000 - 2 0.956932 1.32181e-05 - 2 104.52 0.000585787 ----------------- Step 1500000 ----- CPU = 14251.4954 (sec) ---------------- -TotEng = -3281.2077 KinEng = 638.9282 Temp = 296.0596 -PotEng = -3920.1358 E_bond = 0.9736 E_angle = 1.3882 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6850 -E_coul = 27107.1870 E_long = -31748.3696 Press = -796.2007 -Volume = 11412.5386 -SHAKE stats (type/ave/delta) on step 1505000 - 2 0.957034 5.01741e-06 - 2 104.52 0.000368283 ----------------- Step 1505000 ----- CPU = 14296.9994 (sec) ---------------- -TotEng = -3273.9612 KinEng = 635.0353 Temp = 294.2558 -PotEng = -3908.9965 E_bond = 0.4565 E_angle = 2.0205 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1077 -E_coul = 27116.4842 E_long = -31752.0655 Press = 237.9383 -Volume = 10924.2586 -SHAKE stats (type/ave/delta) on step 1510000 - 2 0.95699 1.21524e-05 - 2 104.52 0.000894232 ----------------- Step 1510000 ----- CPU = 14342.7678 (sec) ---------------- -TotEng = -3220.9462 KinEng = 696.5632 Temp = 322.7659 -PotEng = -3917.5095 E_bond = 0.8384 E_angle = 1.4528 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.3236 -E_coul = 27045.2897 E_long = -31746.4140 Press = 942.2770 -Volume = 10930.0818 -SHAKE stats (type/ave/delta) on step 1515000 - 2 0.956963 8.05762e-06 - 2 104.52 0.000619499 ----------------- Step 1515000 ----- CPU = 14388.2902 (sec) ---------------- -TotEng = -3345.6813 KinEng = 653.6476 Temp = 302.8802 -PotEng = -3999.3289 E_bond = 0.7217 E_angle = 1.1093 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6503 -E_coul = 27024.6745 E_long = -31750.4847 Press = -775.8591 -Volume = 11031.8452 -SHAKE stats (type/ave/delta) on step 1520000 - 2 0.957006 1.5207e-05 - 2 104.52 0.0010625 ----------------- Step 1520000 ----- CPU = 14434.1850 (sec) ---------------- -TotEng = -3320.0588 KinEng = 644.7650 Temp = 298.7642 -PotEng = -3964.8238 E_bond = 1.4647 E_angle = 0.9826 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.4258 -E_coul = 26988.9132 E_long = -31749.6100 Press = 1115.5418 -Volume = 10839.5858 -SHAKE stats (type/ave/delta) on step 1525000 - 2 0.957047 5.17659e-06 - 2 104.52 0.00040458 ----------------- Step 1525000 ----- CPU = 14480.7921 (sec) ---------------- -TotEng = -3265.4664 KinEng = 649.1061 Temp = 300.7758 -PotEng = -3914.5725 E_bond = 0.5651 E_angle = 1.9581 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5958 -E_coul = 27089.7615 E_long = -31749.4530 Press = 440.0512 -Volume = 11105.5653 -SHAKE stats (type/ave/delta) on step 1530000 - 2 0.956966 5.60131e-06 - 2 104.52 0.00045294 ----------------- Step 1530000 ----- CPU = 14529.2845 (sec) ---------------- -TotEng = -3302.6295 KinEng = 649.1883 Temp = 300.8138 -PotEng = -3951.8177 E_bond = 0.3346 E_angle = 0.3981 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3635 -E_coul = 27072.4096 E_long = -31751.3236 Press = -245.4650 -Volume = 10784.0688 -SHAKE stats (type/ave/delta) on step 1535000 - 2 0.956992 4.76594e-06 - 2 104.52 0.000440309 ----------------- Step 1535000 ----- CPU = 14577.4116 (sec) ---------------- -TotEng = -3307.5912 KinEng = 677.8136 Temp = 314.0779 -PotEng = -3985.4048 E_bond = 0.0996 E_angle = 2.8674 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3455 -E_coul = 26995.2124 E_long = -31751.9297 Press = 189.5325 -Volume = 11047.1822 -SHAKE stats (type/ave/delta) on step 1540000 - 2 0.957053 1.25911e-05 - 2 104.52 0.000912047 ----------------- Step 1540000 ----- CPU = 14625.2846 (sec) ---------------- -TotEng = -3244.2269 KinEng = 656.5424 Temp = 304.2215 -PotEng = -3900.7693 E_bond = 0.9430 E_angle = 1.4874 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2743 -E_coul = 27123.8356 E_long = -31751.3097 Press = -1.8722 -Volume = 11047.4741 -SHAKE stats (type/ave/delta) on step 1545000 - 2 0.957007 4.87302e-06 - 2 104.52 0.000429673 ----------------- Step 1545000 ----- CPU = 14673.2678 (sec) ---------------- -TotEng = -3341.2972 KinEng = 625.0875 Temp = 289.6463 -PotEng = -3966.3847 E_bond = 0.7331 E_angle = 3.5133 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.3934 -E_coul = 27103.0420 E_long = -31753.0665 Press = -1593.0799 -Volume = 11173.0456 -SHAKE stats (type/ave/delta) on step 1550000 - 2 0.956953 1.21348e-05 - 2 104.52 0.000967676 ----------------- Step 1550000 ----- CPU = 14721.9128 (sec) ---------------- -TotEng = -3286.2652 KinEng = 672.5613 Temp = 311.6442 -PotEng = -3958.8265 E_bond = 0.7305 E_angle = 1.3643 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0288 -E_coul = 27036.0821 E_long = -31750.0322 Press = -60.5130 -Volume = 11188.7769 -SHAKE stats (type/ave/delta) on step 1555000 - 2 0.956901 1.09831e-05 - 2 104.52 0.000941825 ----------------- Step 1555000 ----- CPU = 14769.6305 (sec) ---------------- -TotEng = -3301.2448 KinEng = 624.1966 Temp = 289.2335 -PotEng = -3925.4414 E_bond = 1.0461 E_angle = 1.9906 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.5037 -E_coul = 27120.9363 E_long = -31747.9181 Press = -665.7004 -Volume = 11053.6020 -SHAKE stats (type/ave/delta) on step 1560000 - 2 0.957054 6.48204e-06 - 2 104.52 0.000481082 ----------------- Step 1560000 ----- CPU = 14818.1206 (sec) ---------------- -TotEng = -3290.3908 KinEng = 626.0317 Temp = 290.0838 -PotEng = -3916.4225 E_bond = 0.6977 E_angle = 2.7376 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3984 -E_coul = 27102.9500 E_long = -31749.2062 Press = 26.2616 -Volume = 10871.2490 -SHAKE stats (type/ave/delta) on step 1565000 - 2 0.956981 8.80452e-06 - 2 104.52 0.000608055 ----------------- Step 1565000 ----- CPU = 14866.8808 (sec) ---------------- -TotEng = -3322.2644 KinEng = 622.3923 Temp = 288.3974 -PotEng = -3944.6567 E_bond = 0.3566 E_angle = 2.6211 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.1811 -E_coul = 27104.2682 E_long = -31752.0838 Press = -704.8050 -Volume = 10838.4612 -SHAKE stats (type/ave/delta) on step 1570000 - 2 0.957008 1.6853e-05 - 2 104.52 0.00139448 ----------------- Step 1570000 ----- CPU = 14915.1960 (sec) ---------------- -TotEng = -3314.8158 KinEng = 635.5880 Temp = 294.5119 -PotEng = -3950.4038 E_bond = 0.5327 E_angle = 1.7797 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2619 -E_coul = 27055.9493 E_long = -31746.9274 Press = -371.4997 -Volume = 11075.5244 -SHAKE stats (type/ave/delta) on step 1575000 - 2 0.957013 4.76671e-06 - 2 104.52 0.000545371 ----------------- Step 1575000 ----- CPU = 14963.3609 (sec) ---------------- -TotEng = -3326.0094 KinEng = 650.6985 Temp = 301.5136 -PotEng = -3976.7080 E_bond = 1.0118 E_angle = 2.0349 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.4114 -E_coul = 26972.0165 E_long = -31748.1827 Press = 648.2982 -Volume = 11247.7230 -SHAKE stats (type/ave/delta) on step 1580000 - 2 0.956988 4.98996e-06 - 2 104.52 0.000405006 ----------------- Step 1580000 ----- CPU = 15010.8633 (sec) ---------------- -TotEng = -3348.4950 KinEng = 626.6995 Temp = 290.3932 -PotEng = -3975.1945 E_bond = 0.1403 E_angle = 1.9844 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.6822 -E_coul = 27001.6741 E_long = -31749.6756 Press = 378.3094 -Volume = 10862.5977 -SHAKE stats (type/ave/delta) on step 1585000 - 2 0.956997 4.71408e-06 - 2 104.52 0.000402154 ----------------- Step 1585000 ----- CPU = 15059.1659 (sec) ---------------- -TotEng = -3355.3824 KinEng = 654.1518 Temp = 303.1138 -PotEng = -4009.5341 E_bond = 0.1808 E_angle = 1.0623 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1102 -E_coul = 26991.6815 E_long = -31750.5690 Press = -210.9123 -Volume = 10832.1535 -SHAKE stats (type/ave/delta) on step 1590000 - 2 0.957029 1.87565e-05 - 2 104.52 0.00103816 ----------------- Step 1590000 ----- CPU = 15107.8240 (sec) ---------------- -TotEng = -3259.7469 KinEng = 653.3517 Temp = 302.7430 -PotEng = -3913.0986 E_bond = 1.3372 E_angle = 1.5430 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6083 -E_coul = 27104.4758 E_long = -31746.0630 Press = -303.1663 -Volume = 11102.0178 -SHAKE stats (type/ave/delta) on step 1595000 - 2 0.956985 5.79824e-06 - 2 104.52 0.000494575 ----------------- Step 1595000 ----- CPU = 15155.6831 (sec) ---------------- -TotEng = -3287.5902 KinEng = 621.1345 Temp = 287.8146 -PotEng = -3908.7247 E_bond = 0.6986 E_angle = 1.0522 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5081 -E_coul = 27065.9780 E_long = -31748.9616 Press = 1070.3620 -Volume = 10784.9774 -SHAKE stats (type/ave/delta) on step 1600000 - 2 0.956956 5.66127e-06 - 2 104.52 0.000412935 ----------------- Step 1600000 ----- CPU = 15203.5043 (sec) ---------------- -TotEng = -3286.3915 KinEng = 683.2967 Temp = 316.6186 -PotEng = -3969.6883 E_bond = 0.1124 E_angle = 1.5256 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4687 -E_coul = 27027.4676 E_long = -31751.2625 Press = -180.9994 -Volume = 11146.8814 -SHAKE stats (type/ave/delta) on step 1605000 - 2 0.957041 6.75066e-06 - 2 104.52 0.000767291 ----------------- Step 1605000 ----- CPU = 15253.3155 (sec) ---------------- -TotEng = -3282.2936 KinEng = 641.2385 Temp = 297.1301 -PotEng = -3923.5321 E_bond = 0.2102 E_angle = 3.5899 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.3265 -E_coul = 27108.9330 E_long = -31749.5917 Press = -405.4326 -Volume = 11085.4857 -SHAKE stats (type/ave/delta) on step 1610000 - 2 0.956983 5.06774e-06 - 2 104.52 0.000367679 ----------------- Step 1610000 ----- CPU = 15301.6313 (sec) ---------------- -TotEng = -3333.6053 KinEng = 608.6440 Temp = 282.0269 -PotEng = -3942.2493 E_bond = 1.7006 E_angle = 1.6884 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.1343 -E_coul = 27105.2693 E_long = -31747.0420 Press = -641.0945 -Volume = 10921.7760 -SHAKE stats (type/ave/delta) on step 1615000 - 2 0.956997 6.69453e-06 - 2 104.52 0.000427373 ----------------- Step 1615000 ----- CPU = 15349.7806 (sec) ---------------- -TotEng = -3298.5565 KinEng = 663.4281 Temp = 307.4121 -PotEng = -3961.9846 E_bond = 0.1135 E_angle = 0.9854 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5282 -E_coul = 27007.2990 E_long = -31744.9107 Press = 714.8201 -Volume = 10771.0058 -SHAKE stats (type/ave/delta) on step 1620000 - 2 0.956949 4.29381e-06 - 2 104.52 0.000451294 ----------------- Step 1620000 ----- CPU = 15398.7393 (sec) ---------------- -TotEng = -3299.9430 KinEng = 655.3324 Temp = 303.6608 -PotEng = -3955.2755 E_bond = 0.8369 E_angle = 1.2018 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7412 -E_coul = 27077.5417 E_long = -31750.5970 Press = -282.5137 -Volume = 10887.6404 -SHAKE stats (type/ave/delta) on step 1625000 - 2 0.957051 4.91791e-06 - 2 104.52 0.000420763 ----------------- Step 1625000 ----- CPU = 15447.2748 (sec) ---------------- -TotEng = -3348.5939 KinEng = 613.6362 Temp = 284.3401 -PotEng = -3962.2301 E_bond = 0.7480 E_angle = 1.3325 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9814 -E_coul = 27046.5730 E_long = -31749.8650 Press = 113.2423 -Volume = 10832.3921 -SHAKE stats (type/ave/delta) on step 1630000 - 2 0.957006 1.45951e-05 - 2 104.52 0.000950445 ----------------- Step 1630000 ----- CPU = 15493.2281 (sec) ---------------- -TotEng = -3320.7449 KinEng = 652.6607 Temp = 302.4228 -PotEng = -3973.4056 E_bond = 0.2262 E_angle = 0.6927 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6429 -E_coul = 27006.5167 E_long = -31748.4840 Press = 323.4383 -Volume = 10916.0144 -SHAKE stats (type/ave/delta) on step 1635000 - 2 0.957027 5.18881e-06 - 2 104.52 0.000421683 ----------------- Step 1635000 ----- CPU = 15539.0318 (sec) ---------------- -TotEng = -3334.8164 KinEng = 649.0337 Temp = 300.7422 -PotEng = -3983.8502 E_bond = 0.1084 E_angle = 1.5167 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.9181 -E_coul = 26959.0861 E_long = -31748.4795 Press = 559.3359 -Volume = 11177.1855 -SHAKE stats (type/ave/delta) on step 1640000 - 2 0.956958 9.57335e-06 - 2 104.52 0.000710115 ----------------- Step 1640000 ----- CPU = 15583.2516 (sec) ---------------- -TotEng = -3303.4480 KinEng = 645.0186 Temp = 298.8817 -PotEng = -3948.4666 E_bond = 0.2205 E_angle = 1.1604 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.1657 -E_coul = 27107.5296 E_long = -31750.5428 Press = -1050.1438 -Volume = 11128.1277 -SHAKE stats (type/ave/delta) on step 1645000 - 2 0.957004 1.17143e-05 - 2 104.52 0.000893225 ----------------- Step 1645000 ----- CPU = 15628.0675 (sec) ---------------- -TotEng = -3273.2724 KinEng = 660.6941 Temp = 306.1453 -PotEng = -3933.9665 E_bond = 0.4355 E_angle = 1.8370 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.8309 -E_coul = 27108.4716 E_long = -31749.5415 Press = -446.2893 -Volume = 10822.1938 -SHAKE stats (type/ave/delta) on step 1650000 - 2 0.956986 4.53292e-06 - 2 104.52 0.000377777 ----------------- Step 1650000 ----- CPU = 15674.0913 (sec) ---------------- -TotEng = -3318.7098 KinEng = 661.4575 Temp = 306.4990 -PotEng = -3980.1674 E_bond = 0.7763 E_angle = 3.4096 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0295 -E_coul = 26996.4044 E_long = -31749.7872 Press = 515.6977 -Volume = 10742.1667 -SHAKE stats (type/ave/delta) on step 1655000 - 2 0.957011 1.57079e-05 - 2 104.52 0.00138199 ----------------- Step 1655000 ----- CPU = 15721.0159 (sec) ---------------- -TotEng = -3313.9498 KinEng = 631.2549 Temp = 292.5041 -PotEng = -3945.2047 E_bond = 3.0835 E_angle = 0.9748 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1659 -E_coul = 27099.4327 E_long = -31750.8615 Press = -84.5050 -Volume = 10631.8776 -SHAKE stats (type/ave/delta) on step 1660000 - 2 0.957015 4.41175e-06 - 2 104.52 0.000416006 ----------------- Step 1660000 ----- CPU = 15768.0316 (sec) ---------------- -TotEng = -3229.8119 KinEng = 649.6313 Temp = 301.0191 -PotEng = -3879.4431 E_bond = 0.3787 E_angle = 2.0503 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.9622 -E_coul = 27128.0015 E_long = -31750.8359 Press = 375.8141 -Volume = 10941.0698 -SHAKE stats (type/ave/delta) on step 1665000 - 2 0.956935 1.01191e-05 - 2 104.52 0.00091847 ----------------- Step 1665000 ----- CPU = 15815.5226 (sec) ---------------- -TotEng = -3222.4913 KinEng = 677.6263 Temp = 313.9911 -PotEng = -3900.1176 E_bond = 0.3079 E_angle = 3.7654 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.2463 -E_coul = 27069.2541 E_long = -31750.6913 Press = 1636.7084 -Volume = 10695.4241 -SHAKE stats (type/ave/delta) on step 1670000 - 2 0.957 4.59772e-06 - 2 104.52 0.000433984 ----------------- Step 1670000 ----- CPU = 15864.0394 (sec) ---------------- -TotEng = -3291.5125 KinEng = 626.0079 Temp = 290.0728 -PotEng = -3917.5205 E_bond = 2.3340 E_angle = 0.7675 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.3930 -E_coul = 27135.3893 E_long = -31751.4043 Press = -1125.2186 -Volume = 11037.6258 -SHAKE stats (type/ave/delta) on step 1675000 - 2 0.956975 8.5765e-06 - 2 104.52 0.000670083 ----------------- Step 1675000 ----- CPU = 15911.0368 (sec) ---------------- -TotEng = -3232.9331 KinEng = 651.8704 Temp = 302.0566 -PotEng = -3884.8034 E_bond = 1.1559 E_angle = 1.8294 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9087 -E_coul = 27111.1491 E_long = -31749.8466 Press = 175.6727 -Volume = 11274.5495 -SHAKE stats (type/ave/delta) on step 1680000 - 2 0.956995 5.42331e-06 - 2 104.52 0.000433646 ----------------- Step 1680000 ----- CPU = 15959.8228 (sec) ---------------- -TotEng = -3306.2427 KinEng = 658.2497 Temp = 305.0126 -PotEng = -3964.4924 E_bond = 0.3649 E_angle = 1.8000 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.2458 -E_coul = 26980.3690 E_long = -31746.2722 Press = 1058.3955 -Volume = 10883.8084 -SHAKE stats (type/ave/delta) on step 1685000 - 2 0.957037 5.90119e-06 - 2 104.52 0.00048461 ----------------- Step 1685000 ----- CPU = 16008.1551 (sec) ---------------- -TotEng = -3217.3777 KinEng = 674.9972 Temp = 312.7729 -PotEng = -3892.3749 E_bond = 0.3700 E_angle = 2.5918 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1896 -E_coul = 27109.2081 E_long = -31747.7343 Press = 485.7405 -Volume = 10945.0341 -SHAKE stats (type/ave/delta) on step 1690000 - 2 0.957014 1.50563e-05 - 2 104.52 0.00115695 ----------------- Step 1690000 ----- CPU = 16056.2515 (sec) ---------------- -TotEng = -3272.0911 KinEng = 645.5032 Temp = 299.1063 -PotEng = -3917.5943 E_bond = 0.5102 E_angle = 3.3885 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9184 -E_coul = 27104.9992 E_long = -31748.4106 Press = -215.5515 -Volume = 11030.8620 -SHAKE stats (type/ave/delta) on step 1695000 - 2 0.957028 4.58792e-06 - 2 104.52 0.000432497 ----------------- Step 1695000 ----- CPU = 16103.4773 (sec) ---------------- -TotEng = -3304.9055 KinEng = 645.3353 Temp = 299.0285 -PotEng = -3950.2408 E_bond = 0.4360 E_angle = 2.9295 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9347 -E_coul = 27044.9889 E_long = -31749.5298 Press = -148.6736 -Volume = 11038.4247 -SHAKE stats (type/ave/delta) on step 1700000 - 2 0.956952 1.33496e-05 - 2 104.52 0.000768601 ----------------- Step 1700000 ----- CPU = 16152.5381 (sec) ---------------- -TotEng = -3276.4142 KinEng = 684.2282 Temp = 317.0503 -PotEng = -3960.6424 E_bond = 0.6679 E_angle = 1.5556 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.4116 -E_coul = 27078.6588 E_long = -31745.9362 Press = -347.1807 -Volume = 10644.4322 -SHAKE stats (type/ave/delta) on step 1705000 - 2 0.956973 1.06319e-05 - 2 104.52 0.00123067 ----------------- Step 1705000 ----- CPU = 16201.1998 (sec) ---------------- -TotEng = -3235.9235 KinEng = 663.4920 Temp = 307.4417 -PotEng = -3899.4156 E_bond = 0.7866 E_angle = 1.4414 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.0099 -E_coul = 27137.2020 E_long = -31749.8555 Press = 435.0371 -Volume = 10726.7160 -SHAKE stats (type/ave/delta) on step 1710000 - 2 0.957023 4.5959e-06 - 2 104.52 0.000419647 ----------------- Step 1710000 ----- CPU = 16249.1470 (sec) ---------------- -TotEng = -3358.3579 KinEng = 635.8891 Temp = 294.6514 -PotEng = -3994.2470 E_bond = 0.3721 E_angle = 1.8384 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.6229 -E_coul = 26964.8931 E_long = -31750.9735 Press = 445.4267 -Volume = 11052.8690 -SHAKE stats (type/ave/delta) on step 1715000 - 2 0.957047 5.65228e-06 - 2 104.52 0.000420994 ----------------- Step 1715000 ----- CPU = 16296.8806 (sec) ---------------- -TotEng = -3322.7368 KinEng = 631.8027 Temp = 292.7579 -PotEng = -3954.5395 E_bond = 0.8290 E_angle = 0.8492 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.1172 -E_coul = 26988.8756 E_long = -31747.2105 Press = 1013.9865 -Volume = 10849.5545 -SHAKE stats (type/ave/delta) on step 1720000 - 2 0.956938 7.07001e-06 - 2 104.52 0.000683194 ----------------- Step 1720000 ----- CPU = 16344.2362 (sec) ---------------- -TotEng = -3276.0021 KinEng = 673.8859 Temp = 312.2579 -PotEng = -3949.8880 E_bond = 0.5124 E_angle = 0.3255 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0175 -E_coul = 27055.0087 E_long = -31749.7521 Press = 339.1339 -Volume = 10893.7250 -SHAKE stats (type/ave/delta) on step 1725000 - 2 0.957001 1.73301e-05 - 2 104.52 0.00110142 ----------------- Step 1725000 ----- CPU = 16392.2678 (sec) ---------------- -TotEng = -3308.4848 KinEng = 647.0031 Temp = 299.8013 -PotEng = -3955.4879 E_bond = 1.5141 E_angle = 2.2757 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2377 -E_coul = 27024.9576 E_long = -31747.4729 Press = 273.1239 -Volume = 10856.6995 -SHAKE stats (type/ave/delta) on step 1730000 - 2 0.957073 8.79837e-06 - 2 104.52 0.000674208 ----------------- Step 1730000 ----- CPU = 16440.5847 (sec) ---------------- -TotEng = -3341.2089 KinEng = 616.8964 Temp = 285.8508 -PotEng = -3958.1053 E_bond = 0.6483 E_angle = 1.8654 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5451 -E_coul = 27025.5523 E_long = -31750.7164 Press = 178.3262 -Volume = 10955.5079 -SHAKE stats (type/ave/delta) on step 1735000 - 2 0.956985 7.3886e-06 - 2 104.52 0.000652096 ----------------- Step 1735000 ----- CPU = 16488.9187 (sec) ---------------- -TotEng = -3345.0191 KinEng = 635.3485 Temp = 294.4009 -PotEng = -3980.3675 E_bond = 0.3092 E_angle = 0.6222 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9404 -E_coul = 26963.2832 E_long = -31746.5225 Press = 825.8537 -Volume = 10984.4407 -SHAKE stats (type/ave/delta) on step 1740000 - 2 0.95696 7.48512e-06 - 2 104.52 0.000560656 ----------------- Step 1740000 ----- CPU = 16537.5008 (sec) ---------------- -TotEng = -3291.4200 KinEng = 636.1517 Temp = 294.7731 -PotEng = -3927.5717 E_bond = 1.1581 E_angle = 3.1973 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4371 -E_coul = 27060.5891 E_long = -31746.9534 Press = 332.4442 -Volume = 11140.6827 -SHAKE stats (type/ave/delta) on step 1745000 - 2 0.956975 5.15356e-06 - 2 104.52 0.000481195 ----------------- Step 1745000 ----- CPU = 16586.0619 (sec) ---------------- -TotEng = -3332.1975 KinEng = 648.0335 Temp = 300.2787 -PotEng = -3980.2309 E_bond = 0.7385 E_angle = 1.1901 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4670 -E_coul = 27009.6592 E_long = -31748.2858 Press = -126.9524 -Volume = 11128.9769 -SHAKE stats (type/ave/delta) on step 1750000 - 2 0.957016 1.10429e-05 - 2 104.52 0.00115922 ----------------- Step 1750000 ----- CPU = 16634.3609 (sec) ---------------- -TotEng = -3218.9734 KinEng = 650.8412 Temp = 301.5798 -PotEng = -3869.8146 E_bond = 2.1687 E_angle = 2.4098 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6841 -E_coul = 27151.4394 E_long = -31748.5165 Press = -122.6830 -Volume = 11045.7538 -SHAKE stats (type/ave/delta) on step 1755000 - 2 0.956974 1.0391e-05 - 2 104.52 0.00100046 ----------------- Step 1755000 ----- CPU = 16679.3491 (sec) ---------------- -TotEng = -3324.5904 KinEng = 636.7868 Temp = 295.0674 -PotEng = -3961.3773 E_bond = 0.1915 E_angle = 1.9852 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5823 -E_coul = 27029.3121 E_long = -31753.4483 Press = -12.6242 -Volume = 11079.8318 -SHAKE stats (type/ave/delta) on step 1760000 - 2 0.956942 7.15944e-06 - 2 104.52 0.000576037 ----------------- Step 1760000 ----- CPU = 16724.9624 (sec) ---------------- -TotEng = -3284.4790 KinEng = 648.0060 Temp = 300.2660 -PotEng = -3932.4850 E_bond = 0.7794 E_angle = 1.5116 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7149 -E_coul = 27083.2164 E_long = -31753.7074 Press = 269.7915 -Volume = 10866.8655 -SHAKE stats (type/ave/delta) on step 1765000 - 2 0.957002 6.20527e-06 - 2 104.52 0.000456846 ----------------- Step 1765000 ----- CPU = 16769.5817 (sec) ---------------- -TotEng = -3309.4864 KinEng = 657.6153 Temp = 304.7186 -PotEng = -3967.1016 E_bond = 0.3764 E_angle = 0.7296 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.4883 -E_coul = 26998.1109 E_long = -31750.8069 Press = 527.4832 -Volume = 10963.9901 -SHAKE stats (type/ave/delta) on step 1770000 - 2 0.95701 5.89026e-06 - 2 104.52 0.000481632 ----------------- Step 1770000 ----- CPU = 16814.3164 (sec) ---------------- -TotEng = -3319.5260 KinEng = 619.5639 Temp = 287.0868 -PotEng = -3939.0898 E_bond = 0.3308 E_angle = 3.0302 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5675 -E_coul = 27099.2805 E_long = -31750.2988 Press = -962.9730 -Volume = 11123.2734 -SHAKE stats (type/ave/delta) on step 1775000 - 2 0.957009 8.13208e-06 - 2 104.52 0.000817481 ----------------- Step 1775000 ----- CPU = 16859.2621 (sec) ---------------- -TotEng = -3360.4181 KinEng = 637.1633 Temp = 295.2418 -PotEng = -3997.5814 E_bond = 0.4637 E_angle = 1.9214 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3310 -E_coul = 26991.2454 E_long = -31752.5430 Press = 181.3931 -Volume = 10712.9875 -SHAKE stats (type/ave/delta) on step 1780000 - 2 0.957059 5.38437e-06 - 2 104.52 0.000419019 ----------------- Step 1780000 ----- CPU = 16907.5118 (sec) ---------------- -TotEng = -3298.3784 KinEng = 628.3212 Temp = 291.1447 -PotEng = -3926.6996 E_bond = 1.1641 E_angle = 0.9835 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 664.1265 -E_coul = 27156.4497 E_long = -31749.4234 Press = -1279.9064 -Volume = 10945.6655 -SHAKE stats (type/ave/delta) on step 1785000 - 2 0.956968 5.24313e-06 - 2 104.52 0.000451662 ----------------- Step 1785000 ----- CPU = 16954.5314 (sec) ---------------- -TotEng = -3226.7776 KinEng = 680.8960 Temp = 315.5062 -PotEng = -3907.6736 E_bond = 0.4177 E_angle = 1.8505 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.2967 -E_coul = 27122.0885 E_long = -31751.3270 Press = -128.8159 -Volume = 10988.1813 -SHAKE stats (type/ave/delta) on step 1790000 - 2 0.957003 8.02124e-06 - 2 104.52 0.000578169 ----------------- Step 1790000 ----- CPU = 17002.4454 (sec) ---------------- -TotEng = -3268.4936 KinEng = 642.2163 Temp = 297.5832 -PotEng = -3910.7099 E_bond = 0.1629 E_angle = 2.3191 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.7239 -E_coul = 27173.9636 E_long = -31748.8793 Press = -1275.1414 -Volume = 10991.5887 -SHAKE stats (type/ave/delta) on step 1795000 - 2 0.957013 6.97312e-06 - 2 104.52 0.000988257 ----------------- Step 1795000 ----- CPU = 17050.4390 (sec) ---------------- -TotEng = -3295.0182 KinEng = 630.6720 Temp = 292.2340 -PotEng = -3925.6902 E_bond = 0.9083 E_angle = 3.4500 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3560 -E_coul = 27091.5483 E_long = -31750.9528 Press = -79.8259 -Volume = 10981.6657 -SHAKE stats (type/ave/delta) on step 1800000 - 2 0.95702 6.93158e-06 - 2 104.52 0.000506249 ----------------- Step 1800000 ----- CPU = 17099.7196 (sec) ---------------- -TotEng = -3312.8818 KinEng = 638.3369 Temp = 295.7856 -PotEng = -3951.2187 E_bond = 1.1311 E_angle = 1.2660 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8602 -E_coul = 27110.2224 E_long = -31747.6984 Press = -1091.9969 -Volume = 11014.2672 -SHAKE stats (type/ave/delta) on step 1805000 - 2 0.956981 4.88911e-06 - 2 104.52 0.000412773 ----------------- Step 1805000 ----- CPU = 17146.8009 (sec) ---------------- -TotEng = -3232.3209 KinEng = 650.6020 Temp = 301.4689 -PotEng = -3882.9228 E_bond = 0.1776 E_angle = 2.3098 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.1320 -E_coul = 27196.8015 E_long = -31751.3438 Press = -1278.8063 -Volume = 11139.2038 -SHAKE stats (type/ave/delta) on step 1810000 - 2 0.957051 1.11394e-05 - 2 104.52 0.000864921 ----------------- Step 1810000 ----- CPU = 17193.9365 (sec) ---------------- -TotEng = -3321.3415 KinEng = 660.8578 Temp = 306.2211 -PotEng = -3982.1993 E_bond = 0.3863 E_angle = 1.7596 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3887 -E_coul = 27030.7224 E_long = -31749.4563 Press = -567.3155 -Volume = 11211.9031 -SHAKE stats (type/ave/delta) on step 1815000 - 2 0.957002 1.08104e-05 - 2 104.52 0.000740664 ----------------- Step 1815000 ----- CPU = 17241.9393 (sec) ---------------- -TotEng = -3314.7424 KinEng = 636.3426 Temp = 294.8616 -PotEng = -3951.0850 E_bond = 0.2881 E_angle = 0.5109 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5871 -E_coul = 27037.5082 E_long = -31748.9793 Press = 464.4068 -Volume = 10954.1973 -SHAKE stats (type/ave/delta) on step 1820000 - 2 0.957029 9.62635e-06 - 2 104.52 0.00070259 ----------------- Step 1820000 ----- CPU = 17290.4145 (sec) ---------------- -TotEng = -3323.8340 KinEng = 665.7983 Temp = 308.5104 -PotEng = -3989.6323 E_bond = 0.6003 E_angle = 1.2862 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0746 -E_coul = 26980.7572 E_long = -31750.3506 Press = 816.8822 -Volume = 10806.4811 -SHAKE stats (type/ave/delta) on step 1825000 - 2 0.956989 5.18216e-06 - 2 104.52 0.00041972 ----------------- Step 1825000 ----- CPU = 17338.8986 (sec) ---------------- -TotEng = -3272.6534 KinEng = 686.6804 Temp = 318.1865 -PotEng = -3959.3338 E_bond = 0.5921 E_angle = 1.3878 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.4895 -E_coul = 27071.2049 E_long = -31749.0080 Press = -716.1009 -Volume = 10960.7777 -SHAKE stats (type/ave/delta) on step 1830000 - 2 0.957022 8.48454e-06 - 2 104.52 0.000715748 ----------------- Step 1830000 ----- CPU = 17386.0575 (sec) ---------------- -TotEng = -3284.0812 KinEng = 632.4830 Temp = 293.0731 -PotEng = -3916.5643 E_bond = 0.3031 E_angle = 2.0777 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9065 -E_coul = 27078.3988 E_long = -31750.2504 Press = 267.4351 -Volume = 11018.0211 -SHAKE stats (type/ave/delta) on step 1835000 - 2 0.95698 9.18021e-06 - 2 104.52 0.000649489 ----------------- Step 1835000 ----- CPU = 17432.9557 (sec) ---------------- -TotEng = -3293.0070 KinEng = 649.6134 Temp = 301.0108 -PotEng = -3942.6204 E_bond = 0.4110 E_angle = 1.2443 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8665 -E_coul = 27097.9045 E_long = -31748.0467 Press = -739.6704 -Volume = 10862.2215 -SHAKE stats (type/ave/delta) on step 1840000 - 2 0.956944 5.23668e-06 - 2 104.52 0.000412864 ----------------- Step 1840000 ----- CPU = 17481.4920 (sec) ---------------- -TotEng = -3229.8366 KinEng = 686.9269 Temp = 318.3007 -PotEng = -3916.7635 E_bond = 0.8337 E_angle = 0.6952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.1328 -E_coul = 27102.1333 E_long = -31747.5587 Press = -137.8772 -Volume = 10996.8884 -SHAKE stats (type/ave/delta) on step 1845000 - 2 0.956994 7.70533e-06 - 2 104.52 0.000694298 ----------------- Step 1845000 ----- CPU = 17529.4180 (sec) ---------------- -TotEng = -3262.0435 KinEng = 669.6394 Temp = 310.2903 -PotEng = -3931.6829 E_bond = 0.2799 E_angle = 2.6457 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2879 -E_coul = 27099.1729 E_long = -31747.0693 Press = -558.0121 -Volume = 10920.4692 -SHAKE stats (type/ave/delta) on step 1850000 - 2 0.957028 5.41048e-06 - 2 104.52 0.000667842 ----------------- Step 1850000 ----- CPU = 17576.6685 (sec) ---------------- -TotEng = -3331.5548 KinEng = 627.1192 Temp = 290.5877 -PotEng = -3958.6740 E_bond = 0.2633 E_angle = 1.7053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7115 -E_coul = 27040.4780 E_long = -31750.8321 Press = 126.3032 -Volume = 10879.1102 -SHAKE stats (type/ave/delta) on step 1855000 - 2 0.957058 5.41911e-06 - 2 104.52 0.000441614 ----------------- Step 1855000 ----- CPU = 17624.4367 (sec) ---------------- -TotEng = -3345.9467 KinEng = 634.2141 Temp = 293.8753 -PotEng = -3980.1608 E_bond = 0.4085 E_angle = 1.2901 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 832.6473 -E_coul = 26936.6253 E_long = -31751.1321 Press = 1607.1853 -Volume = 10774.3907 -SHAKE stats (type/ave/delta) on step 1860000 - 2 0.956991 1.03478e-05 - 2 104.52 0.000775298 ----------------- Step 1860000 ----- CPU = 17672.5186 (sec) ---------------- -TotEng = -3330.1585 KinEng = 641.4989 Temp = 297.2508 -PotEng = -3971.6574 E_bond = 0.3196 E_angle = 3.3270 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.4872 -E_coul = 26956.6014 E_long = -31751.3926 Press = 1679.9321 -Volume = 10841.5308 -SHAKE stats (type/ave/delta) on step 1865000 - 2 0.957018 9.25151e-06 - 2 104.52 0.000518742 ----------------- Step 1865000 ----- CPU = 17720.1826 (sec) ---------------- -TotEng = -3241.6151 KinEng = 661.4189 Temp = 306.4811 -PotEng = -3903.0340 E_bond = 1.0296 E_angle = 3.8453 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.9270 -E_coul = 27149.7583 E_long = -31747.5941 Press = -908.2741 -Volume = 11150.3296 -SHAKE stats (type/ave/delta) on step 1870000 - 2 0.956989 7.52495e-06 - 2 104.52 0.000555657 ----------------- Step 1870000 ----- CPU = 17769.1901 (sec) ---------------- -TotEng = -3242.4778 KinEng = 647.6245 Temp = 300.0892 -PotEng = -3890.1023 E_bond = 0.5498 E_angle = 0.9332 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.0074 -E_coul = 27188.9568 E_long = -31748.5495 Press = -1181.1208 -Volume = 11158.5981 -SHAKE stats (type/ave/delta) on step 1875000 - 2 0.956981 6.26729e-06 - 2 104.52 0.000588086 ----------------- Step 1875000 ----- CPU = 17818.3703 (sec) ---------------- -TotEng = -3266.8891 KinEng = 621.2403 Temp = 287.8636 -PotEng = -3888.1294 E_bond = 0.3027 E_angle = 1.6760 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.0695 -E_coul = 27156.2096 E_long = -31747.3872 Press = -436.4172 -Volume = 10922.1027 -SHAKE stats (type/ave/delta) on step 1880000 - 2 0.95703 6.63971e-06 - 2 104.52 0.000781721 ----------------- Step 1880000 ----- CPU = 17864.2424 (sec) ---------------- -TotEng = -3294.0889 KinEng = 622.7963 Temp = 288.5846 -PotEng = -3916.8852 E_bond = 0.6381 E_angle = 2.4262 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4655 -E_coul = 27061.3962 E_long = -31745.8113 Press = 671.5885 -Volume = 10762.0882 -SHAKE stats (type/ave/delta) on step 1885000 - 2 0.95693 9.03421e-06 - 2 104.52 0.000907257 ----------------- Step 1885000 ----- CPU = 17909.6522 (sec) ---------------- -TotEng = -3307.5771 KinEng = 637.7385 Temp = 295.5083 -PotEng = -3945.3156 E_bond = 0.5084 E_angle = 2.2438 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.8933 -E_coul = 26996.8627 E_long = -31751.8238 Press = 1194.9314 -Volume = 11133.1582 -SHAKE stats (type/ave/delta) on step 1890000 - 2 0.957025 7.4175e-06 - 2 104.52 0.00066564 ----------------- Step 1890000 ----- CPU = 17954.5091 (sec) ---------------- -TotEng = -3240.4298 KinEng = 668.5728 Temp = 309.7960 -PotEng = -3909.0027 E_bond = 0.5319 E_angle = 2.5619 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6674 -E_coul = 27078.0278 E_long = -31747.7917 Press = 556.0189 -Volume = 10921.5065 -SHAKE stats (type/ave/delta) on step 1895000 - 2 0.957034 1.19466e-05 - 2 104.52 0.00097535 ----------------- Step 1895000 ----- CPU = 17999.4990 (sec) ---------------- -TotEng = -3326.6861 KinEng = 634.4384 Temp = 293.9792 -PotEng = -3961.1245 E_bond = 0.1713 E_angle = 1.1006 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7327 -E_coul = 27000.9857 E_long = -31749.1148 Press = 1196.0336 -Volume = 10645.6591 -SHAKE stats (type/ave/delta) on step 1900000 - 2 0.957034 1.24478e-05 - 2 104.52 0.000897461 ----------------- Step 1900000 ----- CPU = 18044.6522 (sec) ---------------- -TotEng = -3239.3010 KinEng = 697.9023 Temp = 323.3864 -PotEng = -3937.2033 E_bond = 0.8831 E_angle = 1.0282 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.2103 -E_coul = 27068.0642 E_long = -31749.3890 Press = 36.0125 -Volume = 11121.9286 -SHAKE stats (type/ave/delta) on step 1905000 - 2 0.956975 4.52973e-06 - 2 104.52 0.000389187 ----------------- Step 1905000 ----- CPU = 18091.5741 (sec) ---------------- -TotEng = -3260.6272 KinEng = 674.5097 Temp = 312.5470 -PotEng = -3935.1369 E_bond = 2.1539 E_angle = 1.0671 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4018 -E_coul = 27078.9640 E_long = -31750.7236 Press = 216.9086 -Volume = 10998.6536 -SHAKE stats (type/ave/delta) on step 1910000 - 2 0.957026 9.9742e-06 - 2 104.52 0.000586233 ----------------- Step 1910000 ----- CPU = 18138.8520 (sec) ---------------- -TotEng = -3417.3651 KinEng = 601.9276 Temp = 278.9147 -PotEng = -4019.2927 E_bond = 0.2698 E_angle = 2.9197 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5909 -E_coul = 26952.8723 E_long = -31750.9453 Press = 295.6613 -Volume = 10689.8262 -SHAKE stats (type/ave/delta) on step 1915000 - 2 0.956985 5.37883e-06 - 2 104.52 0.000549334 ----------------- Step 1915000 ----- CPU = 18185.5878 (sec) ---------------- -TotEng = -3254.3251 KinEng = 672.4284 Temp = 311.5826 -PotEng = -3926.7536 E_bond = 0.2940 E_angle = 0.4070 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0404 -E_coul = 27083.6649 E_long = -31752.1599 Press = 401.4894 -Volume = 10879.3753 -SHAKE stats (type/ave/delta) on step 1920000 - 2 0.957025 1.61898e-05 - 2 104.52 0.00110062 ----------------- Step 1920000 ----- CPU = 18232.4116 (sec) ---------------- -TotEng = -3341.1011 KinEng = 625.9902 Temp = 290.0645 -PotEng = -3967.0913 E_bond = 0.3944 E_angle = 2.1670 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.9077 -E_coul = 27041.1878 E_long = -31747.7481 Press = -763.8650 -Volume = 11170.6723 -SHAKE stats (type/ave/delta) on step 1925000 - 2 0.956914 5.28371e-06 - 2 104.52 0.000391139 ----------------- Step 1925000 ----- CPU = 18279.4666 (sec) ---------------- -TotEng = -3285.5718 KinEng = 635.3428 Temp = 294.3983 -PotEng = -3920.9146 E_bond = 0.1209 E_angle = 2.2458 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1898 -E_coul = 27111.7529 E_long = -31751.2239 Press = -109.0280 -Volume = 10924.7078 -SHAKE stats (type/ave/delta) on step 1930000 - 2 0.957014 4.53313e-06 - 2 104.52 0.000479246 ----------------- Step 1930000 ----- CPU = 18328.1103 (sec) ---------------- -TotEng = -3296.8799 KinEng = 643.7853 Temp = 298.3102 -PotEng = -3940.6652 E_bond = 0.7956 E_angle = 0.7532 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8859 -E_coul = 27047.1291 E_long = -31751.2291 Press = 857.0773 -Volume = 10560.4265 -SHAKE stats (type/ave/delta) on step 1935000 - 2 0.957041 1.18176e-05 - 2 104.52 0.00159301 ----------------- Step 1935000 ----- CPU = 18376.2626 (sec) ---------------- -TotEng = -3230.7787 KinEng = 661.3625 Temp = 306.4550 -PotEng = -3892.1413 E_bond = 0.2265 E_angle = 2.3255 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9690 -E_coul = 27142.6969 E_long = -31750.3591 Press = -255.5311 -Volume = 10940.8308 -SHAKE stats (type/ave/delta) on step 1940000 - 2 0.957048 6.72563e-06 - 2 104.52 0.000565267 ----------------- Step 1940000 ----- CPU = 18424.3004 (sec) ---------------- -TotEng = -3321.0468 KinEng = 617.2479 Temp = 286.0137 -PotEng = -3938.2948 E_bond = 0.0801 E_angle = 1.7500 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5590 -E_coul = 27062.3778 E_long = -31747.0617 Press = 340.2120 -Volume = 10860.1442 -SHAKE stats (type/ave/delta) on step 1945000 - 2 0.956916 5.36824e-06 - 2 104.52 0.000429312 ----------------- Step 1945000 ----- CPU = 18471.8353 (sec) ---------------- -TotEng = -3289.9765 KinEng = 646.4698 Temp = 299.5542 -PotEng = -3936.4463 E_bond = 0.3661 E_angle = 2.1288 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5327 -E_coul = 27046.9168 E_long = -31749.3908 Press = 985.1292 -Volume = 10801.3677 -SHAKE stats (type/ave/delta) on step 1950000 - 2 0.957012 9.27986e-06 - 2 104.52 0.00100077 ----------------- Step 1950000 ----- CPU = 18518.5888 (sec) ---------------- -TotEng = -3312.6330 KinEng = 647.5653 Temp = 300.0618 -PotEng = -3960.1982 E_bond = 1.0316 E_angle = 3.8407 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0986 -E_coul = 27025.7606 E_long = -31746.9297 Press = 214.5777 -Volume = 10866.3955 -SHAKE stats (type/ave/delta) on step 1955000 - 2 0.957019 5.03313e-06 - 2 104.52 0.000444461 ----------------- Step 1955000 ----- CPU = 18566.6427 (sec) ---------------- -TotEng = -3299.6177 KinEng = 635.9300 Temp = 294.6703 -PotEng = -3935.5476 E_bond = 0.3444 E_angle = 2.8173 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.3588 -E_coul = 27115.9241 E_long = -31749.9923 Press = -719.9741 -Volume = 10891.1775 -SHAKE stats (type/ave/delta) on step 1960000 - 2 0.956975 6.86254e-06 - 2 104.52 0.000709852 ----------------- Step 1960000 ----- CPU = 18615.3196 (sec) ---------------- -TotEng = -3264.4478 KinEng = 649.5471 Temp = 300.9801 -PotEng = -3913.9949 E_bond = 0.2355 E_angle = 2.2671 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8609 -E_coul = 27085.8350 E_long = -31751.1933 Press = 613.8153 -Volume = 10773.5984 -SHAKE stats (type/ave/delta) on step 1965000 - 2 0.957 7.48116e-06 - 2 104.52 0.000459164 ----------------- Step 1965000 ----- CPU = 18663.4934 (sec) ---------------- -TotEng = -3322.9824 KinEng = 652.2888 Temp = 302.2505 -PotEng = -3975.2712 E_bond = 0.3637 E_angle = 0.6665 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2514 -E_coul = 27005.6733 E_long = -31748.2262 Press = -153.9879 -Volume = 11231.0012 -SHAKE stats (type/ave/delta) on step 1970000 - 2 0.957044 5.35292e-06 - 2 104.52 0.000422773 ----------------- Step 1970000 ----- CPU = 18711.6174 (sec) ---------------- -TotEng = -3317.1446 KinEng = 658.9019 Temp = 305.3148 -PotEng = -3976.0465 E_bond = 0.4373 E_angle = 1.6908 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5361 -E_coul = 26989.7209 E_long = -31747.4315 Press = 625.1350 -Volume = 10975.2324 -SHAKE stats (type/ave/delta) on step 1975000 - 2 0.956979 1.66328e-05 - 2 104.52 0.00145478 ----------------- Step 1975000 ----- CPU = 18759.4249 (sec) ---------------- -TotEng = -3290.4545 KinEng = 675.5816 Temp = 313.0437 -PotEng = -3966.0360 E_bond = 0.3040 E_angle = 0.2237 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7670 -E_coul = 27099.8929 E_long = -31750.2236 Press = -990.2472 -Volume = 10785.3905 -SHAKE stats (type/ave/delta) on step 1980000 - 2 0.957032 6.77974e-06 - 2 104.52 0.000521541 ----------------- Step 1980000 ----- CPU = 18808.1025 (sec) ---------------- -TotEng = -3292.0177 KinEng = 636.1412 Temp = 294.7682 -PotEng = -3928.1589 E_bond = 0.7041 E_angle = 0.3963 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4336 -E_coul = 27071.9242 E_long = -31749.6171 Press = 691.7816 -Volume = 10899.3617 -SHAKE stats (type/ave/delta) on step 1985000 - 2 0.956958 1.04752e-05 - 2 104.52 0.00072358 ----------------- Step 1985000 ----- CPU = 18855.4614 (sec) ---------------- -TotEng = -3348.1639 KinEng = 614.1750 Temp = 284.5898 -PotEng = -3962.3389 E_bond = 0.4882 E_angle = 1.8857 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.1505 -E_coul = 27082.9387 E_long = -31751.8020 Press = -843.4925 -Volume = 10918.6511 -SHAKE stats (type/ave/delta) on step 1990000 - 2 0.957032 8.47668e-06 - 2 104.52 0.000598888 ----------------- Step 1990000 ----- CPU = 18902.8836 (sec) ---------------- -TotEng = -3281.2545 KinEng = 612.1552 Temp = 283.6539 -PotEng = -3893.4097 E_bond = 0.7230 E_angle = 2.8343 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.0068 -E_coul = 27148.2189 E_long = -31750.1927 Press = -268.0338 -Volume = 10956.8471 -SHAKE stats (type/ave/delta) on step 1995000 - 2 0.956948 5.42179e-06 - 2 104.52 0.000437835 ----------------- Step 1995000 ----- CPU = 18950.2487 (sec) ---------------- -TotEng = -3299.6200 KinEng = 638.2410 Temp = 295.7412 -PotEng = -3937.8611 E_bond = 1.4707 E_angle = 2.9914 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7229 -E_coul = 27061.7749 E_long = -31746.8210 Press = -73.2093 -Volume = 11009.5016 -SHAKE stats (type/ave/delta) on step 2000000 - 2 0.95699 1.51915e-05 - 2 104.52 0.00126332 ----------------- Step 2000000 ----- CPU = 18999.3153 (sec) ---------------- -TotEng = -3312.1855 KinEng = 659.8600 Temp = 305.7588 -PotEng = -3972.0455 E_bond = 0.5054 E_angle = 0.4477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4284 -E_coul = 27005.6492 E_long = -31750.0762 Press = 198.8465 -Volume = 10960.6708 -SHAKE stats (type/ave/delta) on step 2005000 - 2 0.956972 4.81901e-06 - 2 104.52 0.00044785 ----------------- Step 2005000 ----- CPU = 19045.5510 (sec) ---------------- -TotEng = -3315.4310 KinEng = 662.3425 Temp = 306.9091 -PotEng = -3977.7735 E_bond = 0.4126 E_angle = 2.6680 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1100 -E_coul = 26997.3730 E_long = -31749.3371 Press = 354.9497 -Volume = 10969.8433 -SHAKE stats (type/ave/delta) on step 2010000 - 2 0.957005 4.98282e-06 - 2 104.52 0.00045669 ----------------- Step 2010000 ----- CPU = 19090.8825 (sec) ---------------- -TotEng = -3223.9319 KinEng = 650.9050 Temp = 301.6093 -PotEng = -3874.8369 E_bond = 1.3548 E_angle = 3.5441 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.6165 -E_coul = 27180.9099 E_long = -31749.2621 Press = -401.9366 -Volume = 11036.8142 -SHAKE stats (type/ave/delta) on step 2015000 - 2 0.957013 5.52199e-06 - 2 104.52 0.000483286 ----------------- Step 2015000 ----- CPU = 19134.9135 (sec) ---------------- -TotEng = -3265.6689 KinEng = 640.3774 Temp = 296.7311 -PotEng = -3906.0463 E_bond = 0.7239 E_angle = 3.5761 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4203 -E_coul = 27084.3129 E_long = -31747.0796 Press = 459.1591 -Volume = 10821.0179 -SHAKE stats (type/ave/delta) on step 2020000 - 2 0.956982 5.6307e-06 - 2 104.52 0.000455085 ----------------- Step 2020000 ----- CPU = 19180.0909 (sec) ---------------- -TotEng = -3254.3339 KinEng = 670.0197 Temp = 310.4665 -PotEng = -3924.3536 E_bond = 0.2799 E_angle = 3.0853 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.7483 -E_coul = 27052.6744 E_long = -31752.1416 Press = 596.5823 -Volume = 11100.4221 -SHAKE stats (type/ave/delta) on step 2025000 - 2 0.956944 5.46685e-06 - 2 104.52 0.000457487 ----------------- Step 2025000 ----- CPU = 19224.2382 (sec) ---------------- -TotEng = -3306.3358 KinEng = 651.3049 Temp = 301.7946 -PotEng = -3957.6407 E_bond = 0.5319 E_angle = 1.4870 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.5396 -E_coul = 27100.8937 E_long = -31750.0929 Press = -1295.1560 -Volume = 11012.2204 -SHAKE stats (type/ave/delta) on step 2030000 - 2 0.957021 5.79639e-06 - 2 104.52 0.000519847 ----------------- Step 2030000 ----- CPU = 19272.0985 (sec) ---------------- -TotEng = -3356.0994 KinEng = 646.3956 Temp = 299.5198 -PotEng = -4002.4950 E_bond = 0.6198 E_angle = 3.1997 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.3969 -E_coul = 26918.3310 E_long = -31751.0423 Press = 1074.4721 -Volume = 10896.7360 -SHAKE stats (type/ave/delta) on step 2035000 - 2 0.956997 8.0871e-06 - 2 104.52 0.000486011 ----------------- Step 2035000 ----- CPU = 19319.4700 (sec) ---------------- -TotEng = -3283.6930 KinEng = 664.9383 Temp = 308.1119 -PotEng = -3948.6313 E_bond = 0.1648 E_angle = 1.0473 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.9646 -E_coul = 27102.8448 E_long = -31747.6527 Press = -860.3359 -Volume = 10993.8365 -SHAKE stats (type/ave/delta) on step 2040000 - 2 0.957004 5.48734e-06 - 2 104.52 0.000402634 ----------------- Step 2040000 ----- CPU = 19367.8374 (sec) ---------------- -TotEng = -3270.5053 KinEng = 644.8358 Temp = 298.7970 -PotEng = -3915.3411 E_bond = 0.3213 E_angle = 2.9415 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.2402 -E_coul = 27061.7328 E_long = -31748.5768 Press = 807.5451 -Volume = 10975.5424 -SHAKE stats (type/ave/delta) on step 2045000 - 2 0.957024 4.78206e-06 - 2 104.52 0.000402019 ----------------- Step 2045000 ----- CPU = 19416.3951 (sec) ---------------- -TotEng = -3362.7658 KinEng = 618.4778 Temp = 286.5835 -PotEng = -3981.2436 E_bond = 0.6234 E_angle = 3.8269 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.9462 -E_coul = 26981.4893 E_long = -31750.1294 Press = 684.2781 -Volume = 10750.6229 -SHAKE stats (type/ave/delta) on step 2050000 - 2 0.95702 7.24026e-06 - 2 104.52 0.00049241 ----------------- Step 2050000 ----- CPU = 19464.4113 (sec) ---------------- -TotEng = -3219.2016 KinEng = 657.4429 Temp = 304.6388 -PotEng = -3876.6445 E_bond = 0.4701 E_angle = 2.6808 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.0792 -E_coul = 27149.3526 E_long = -31749.2271 Press = 37.6203 -Volume = 11113.1529 -SHAKE stats (type/ave/delta) on step 2055000 - 2 0.956991 1.27803e-05 - 2 104.52 0.00104778 ----------------- Step 2055000 ----- CPU = 19512.8296 (sec) ---------------- -TotEng = -3277.5021 KinEng = 663.2581 Temp = 307.3333 -PotEng = -3940.7602 E_bond = 0.5958 E_angle = 4.1604 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3036 -E_coul = 27052.2441 E_long = -31748.0641 Press = 250.4280 -Volume = 10955.4795 -SHAKE stats (type/ave/delta) on step 2060000 - 2 0.956963 4.65807e-06 - 2 104.52 0.000448995 ----------------- Step 2060000 ----- CPU = 19562.2920 (sec) ---------------- -TotEng = -3313.8060 KinEng = 646.6873 Temp = 299.6549 -PotEng = -3960.4933 E_bond = 3.2691 E_angle = 0.9772 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.4779 -E_coul = 27103.1237 E_long = -31750.3413 Press = -994.2523 -Volume = 10811.2935 -SHAKE stats (type/ave/delta) on step 2065000 - 2 0.957076 7.45035e-06 - 2 104.52 0.00063027 ----------------- Step 2065000 ----- CPU = 19612.3537 (sec) ---------------- -TotEng = -3185.9372 KinEng = 679.3030 Temp = 314.7681 -PotEng = -3865.2403 E_bond = 3.6925 E_angle = 3.9376 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.2010 -E_coul = 27096.1164 E_long = -31748.1879 Press = 1080.7288 -Volume = 11129.7454 -SHAKE stats (type/ave/delta) on step 2070000 - 2 0.957072 5.00024e-06 - 2 104.52 0.000470071 ----------------- Step 2070000 ----- CPU = 19660.9268 (sec) ---------------- -TotEng = -3274.1188 KinEng = 635.2706 Temp = 294.3648 -PotEng = -3909.3894 E_bond = 0.4512 E_angle = 4.1819 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.5995 -E_coul = 27127.2629 E_long = -31748.8849 Press = -721.7157 -Volume = 11163.5757 -SHAKE stats (type/ave/delta) on step 2075000 - 2 0.957014 5.00103e-06 - 2 104.52 0.000455071 ----------------- Step 2075000 ----- CPU = 19709.1179 (sec) ---------------- -TotEng = -3300.3574 KinEng = 631.1050 Temp = 292.4346 -PotEng = -3931.4624 E_bond = 1.4156 E_angle = 4.1653 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2420 -E_coul = 27062.2815 E_long = -31749.5668 Press = -226.4093 -Volume = 11153.7046 -SHAKE stats (type/ave/delta) on step 2080000 - 2 0.956938 5.94824e-06 - 2 104.52 0.000577176 ----------------- Step 2080000 ----- CPU = 19757.5786 (sec) ---------------- -TotEng = -3308.9900 KinEng = 640.6522 Temp = 296.8585 -PotEng = -3949.6422 E_bond = 1.2110 E_angle = 3.1604 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.5492 -E_coul = 27097.0168 E_long = -31749.5797 Press = -1027.0672 -Volume = 10861.9059 -SHAKE stats (type/ave/delta) on step 2085000 - 2 0.957039 5.93167e-06 - 2 104.52 0.00059296 ----------------- Step 2085000 ----- CPU = 19805.8262 (sec) ---------------- -TotEng = -3315.3717 KinEng = 600.4642 Temp = 278.2366 -PotEng = -3915.8358 E_bond = 0.8680 E_angle = 3.4417 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5701 -E_coul = 27086.2704 E_long = -31746.9861 Press = -99.7561 -Volume = 11102.6770 -SHAKE stats (type/ave/delta) on step 2090000 - 2 0.957015 1.1761e-05 - 2 104.52 0.000904365 ----------------- Step 2090000 ----- CPU = 19853.9295 (sec) ---------------- -TotEng = -3310.4299 KinEng = 653.1801 Temp = 302.6635 -PotEng = -3963.6100 E_bond = 4.1008 E_angle = 1.3293 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 832.6969 -E_coul = 26948.5487 E_long = -31750.2857 Press = 1014.4048 -Volume = 10951.4377 -SHAKE stats (type/ave/delta) on step 2095000 - 2 0.957025 8.92623e-06 - 2 104.52 0.000763324 ----------------- Step 2095000 ----- CPU = 19902.0316 (sec) ---------------- -TotEng = -3250.0565 KinEng = 646.6673 Temp = 299.6457 -PotEng = -3896.7238 E_bond = 1.5581 E_angle = 1.3354 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.4046 -E_coul = 27118.9509 E_long = -31750.9728 Press = 298.6112 -Volume = 10764.4254 -SHAKE stats (type/ave/delta) on step 2100000 - 2 0.956968 5.57451e-06 - 2 104.52 0.000507274 ----------------- Step 2100000 ----- CPU = 19951.1947 (sec) ---------------- -TotEng = -3355.0570 KinEng = 640.7288 Temp = 296.8940 -PotEng = -3995.7858 E_bond = 0.7320 E_angle = 2.1050 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2359 -E_coul = 26980.6622 E_long = -31752.5210 Press = 479.2453 -Volume = 10787.3774 -SHAKE stats (type/ave/delta) on step 2105000 - 2 0.956992 7.19246e-06 - 2 104.52 0.000639865 ----------------- Step 2105000 ----- CPU = 20000.3256 (sec) ---------------- -TotEng = -3249.3159 KinEng = 662.1177 Temp = 306.8049 -PotEng = -3911.4336 E_bond = 0.6346 E_angle = 2.1401 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8892 -E_coul = 27151.8938 E_long = -31749.9913 Press = -677.0694 -Volume = 10871.4889 -SHAKE stats (type/ave/delta) on step 2110000 - 2 0.956979 8.04325e-06 - 2 104.52 0.000485947 ----------------- Step 2110000 ----- CPU = 20049.7255 (sec) ---------------- -TotEng = -3238.7346 KinEng = 677.8803 Temp = 314.1088 -PotEng = -3916.6149 E_bond = 0.9286 E_angle = 2.5507 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8307 -E_coul = 27111.8039 E_long = -31750.7288 Press = -167.7388 -Volume = 10927.1757 -SHAKE stats (type/ave/delta) on step 2115000 - 2 0.957023 6.74505e-06 - 2 104.52 0.000397278 ----------------- Step 2115000 ----- CPU = 20098.2398 (sec) ---------------- -TotEng = -3296.6729 KinEng = 611.4535 Temp = 283.3287 -PotEng = -3908.1265 E_bond = 0.6814 E_angle = 4.4918 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.9944 -E_coul = 27051.1398 E_long = -31747.4339 Press = 222.1425 -Volume = 11497.5618 -SHAKE stats (type/ave/delta) on step 2120000 - 2 0.956992 6.48721e-06 - 2 104.52 0.000470883 ----------------- Step 2120000 ----- CPU = 20146.1253 (sec) ---------------- -TotEng = -3265.2454 KinEng = 657.6453 Temp = 304.7325 -PotEng = -3922.8907 E_bond = 0.0402 E_angle = 3.8920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2004 -E_coul = 27107.3416 E_long = -31749.3649 Press = -401.5862 -Volume = 10955.8349 -SHAKE stats (type/ave/delta) on step 2125000 - 2 0.957007 9.83156e-06 - 2 104.52 0.00103234 ----------------- Step 2125000 ----- CPU = 20194.7640 (sec) ---------------- -TotEng = -3319.4131 KinEng = 629.6700 Temp = 291.7696 -PotEng = -3949.0831 E_bond = 1.2264 E_angle = 1.6573 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.6328 -E_coul = 27127.9330 E_long = -31751.5325 Press = -1816.1260 -Volume = 11160.3537 -SHAKE stats (type/ave/delta) on step 2130000 - 2 0.956985 5.68507e-06 - 2 104.52 0.000485991 ----------------- Step 2130000 ----- CPU = 20240.1562 (sec) ---------------- -TotEng = -3303.8522 KinEng = 640.6518 Temp = 296.8583 -PotEng = -3944.5040 E_bond = 0.0747 E_angle = 3.5374 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7067 -E_coul = 27116.0473 E_long = -31749.8701 Press = -1289.5416 -Volume = 11143.5823 -SHAKE stats (type/ave/delta) on step 2135000 - 2 0.957003 4.59442e-06 - 2 104.52 0.000446306 ----------------- Step 2135000 ----- CPU = 20285.5667 (sec) ---------------- -TotEng = -3235.7460 KinEng = 668.2646 Temp = 309.6532 -PotEng = -3904.0106 E_bond = 0.8714 E_angle = 1.2754 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7384 -E_coul = 27104.4313 E_long = -31743.3271 Press = -335.7353 -Volume = 11363.4134 -SHAKE stats (type/ave/delta) on step 2140000 - 2 0.956979 7.48563e-06 - 2 104.52 0.00054707 ----------------- Step 2140000 ----- CPU = 20331.1693 (sec) ---------------- -TotEng = -3329.8839 KinEng = 633.5215 Temp = 293.5543 -PotEng = -3963.4053 E_bond = 1.0639 E_angle = 0.4948 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7491 -E_coul = 27079.7973 E_long = -31750.5104 Press = -707.6386 -Volume = 10995.5117 -SHAKE stats (type/ave/delta) on step 2145000 - 2 0.956986 1.47621e-05 - 2 104.52 0.00108846 ----------------- Step 2145000 ----- CPU = 20376.0280 (sec) ---------------- -TotEng = -3318.1541 KinEng = 647.7454 Temp = 300.1452 -PotEng = -3965.8994 E_bond = 0.3313 E_angle = 0.5889 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.8010 -E_coul = 27085.7609 E_long = -31752.3816 Press = -1143.6831 -Volume = 11029.0016 -SHAKE stats (type/ave/delta) on step 2150000 - 2 0.957022 4.49796e-06 - 2 104.52 0.000428102 ----------------- Step 2150000 ----- CPU = 20422.0677 (sec) ---------------- -TotEng = -3264.7506 KinEng = 645.7141 Temp = 299.2040 -PotEng = -3910.4647 E_bond = 0.9422 E_angle = 1.4230 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1591 -E_coul = 27134.8416 E_long = -31749.8306 Press = 72.5162 -Volume = 10733.1026 -SHAKE stats (type/ave/delta) on step 2155000 - 2 0.956972 5.53598e-06 - 2 104.52 0.000426622 ----------------- Step 2155000 ----- CPU = 20472.1847 (sec) ---------------- -TotEng = -3310.4657 KinEng = 642.1353 Temp = 297.5457 -PotEng = -3952.6011 E_bond = 1.2302 E_angle = 1.4593 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7038 -E_coul = 26994.0551 E_long = -31747.0495 Press = 1094.7665 -Volume = 10857.5946 -SHAKE stats (type/ave/delta) on step 2160000 - 2 0.957041 7.77914e-06 - 2 104.52 0.00065923 ----------------- Step 2160000 ----- CPU = 20520.7816 (sec) ---------------- -TotEng = -3198.9490 KinEng = 682.8693 Temp = 316.4206 -PotEng = -3881.8183 E_bond = 1.0867 E_angle = 1.8478 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6718 -E_coul = 27140.8613 E_long = -31749.2859 Press = 660.2839 -Volume = 10868.3346 -SHAKE stats (type/ave/delta) on step 2165000 - 2 0.956998 5.06907e-06 - 2 104.52 0.000530322 ----------------- Step 2165000 ----- CPU = 20568.7310 (sec) ---------------- -TotEng = -3232.5697 KinEng = 698.2520 Temp = 323.5484 -PotEng = -3930.8217 E_bond = 1.2444 E_angle = 0.2792 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3217 -E_coul = 27090.8802 E_long = -31752.5472 Press = -92.0292 -Volume = 10875.7368 -SHAKE stats (type/ave/delta) on step 2170000 - 2 0.956968 5.59794e-06 - 2 104.52 0.000561625 ----------------- Step 2170000 ----- CPU = 20617.6970 (sec) ---------------- -TotEng = -3350.1431 KinEng = 603.8812 Temp = 279.8199 -PotEng = -3954.0243 E_bond = 0.8691 E_angle = 1.3099 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9612 -E_coul = 27038.0753 E_long = -31747.2398 Press = 358.1933 -Volume = 10825.8693 -SHAKE stats (type/ave/delta) on step 2175000 - 2 0.95696 9.042e-06 - 2 104.52 0.000555236 ----------------- Step 2175000 ----- CPU = 20665.8951 (sec) ---------------- -TotEng = -3277.8672 KinEng = 677.1844 Temp = 313.7864 -PotEng = -3955.0515 E_bond = 0.8752 E_angle = 1.1412 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.8477 -E_coul = 27013.5380 E_long = -31748.4536 Press = 1204.4454 -Volume = 10541.6384 -SHAKE stats (type/ave/delta) on step 2180000 - 2 0.95701 4.82091e-06 - 2 104.52 0.000448561 ----------------- Step 2180000 ----- CPU = 20714.3023 (sec) ---------------- -TotEng = -3241.8128 KinEng = 677.0518 Temp = 313.7249 -PotEng = -3918.8646 E_bond = 0.0674 E_angle = 2.1524 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9236 -E_coul = 27093.7541 E_long = -31749.7622 Press = 16.0341 -Volume = 11119.1692 -SHAKE stats (type/ave/delta) on step 2185000 - 2 0.957007 5.17087e-06 - 2 104.52 0.00043996 ----------------- Step 2185000 ----- CPU = 20761.5276 (sec) ---------------- -TotEng = -3245.9791 KinEng = 658.4399 Temp = 305.1008 -PotEng = -3904.4190 E_bond = 0.4374 E_angle = 0.7015 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1544 -E_coul = 27129.3150 E_long = -31751.0273 Press = -402.9106 -Volume = 11093.8371 -SHAKE stats (type/ave/delta) on step 2190000 - 2 0.957025 7.75078e-06 - 2 104.52 0.000487734 ----------------- Step 2190000 ----- CPU = 20810.9083 (sec) ---------------- -TotEng = -3290.9850 KinEng = 656.5267 Temp = 304.2142 -PotEng = -3947.5118 E_bond = 1.7530 E_angle = 1.7738 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5024 -E_coul = 27068.5072 E_long = -31753.0482 Press = -405.6302 -Volume = 10919.3948 -SHAKE stats (type/ave/delta) on step 2195000 - 2 0.957021 9.02522e-06 - 2 104.52 0.000665054 ----------------- Step 2195000 ----- CPU = 20859.2506 (sec) ---------------- -TotEng = -3270.8817 KinEng = 635.0591 Temp = 294.2668 -PotEng = -3905.9408 E_bond = 1.0870 E_angle = 2.2334 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1360 -E_coul = 27107.8009 E_long = -31749.1981 Press = -45.5620 -Volume = 11202.5170 -SHAKE stats (type/ave/delta) on step 2200000 - 2 0.956949 6.50246e-06 - 2 104.52 0.000460879 ----------------- Step 2200000 ----- CPU = 20907.6819 (sec) ---------------- -TotEng = -3299.6870 KinEng = 617.3288 Temp = 286.0511 -PotEng = -3917.0159 E_bond = 0.2932 E_angle = 2.5559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4639 -E_coul = 27081.1548 E_long = -31749.4837 Press = 424.7526 -Volume = 10700.9069 -SHAKE stats (type/ave/delta) on step 2205000 - 2 0.957061 5.72889e-06 - 2 104.52 0.000501597 ----------------- Step 2205000 ----- CPU = 20956.7849 (sec) ---------------- -TotEng = -3289.2995 KinEng = 658.1421 Temp = 304.9628 -PotEng = -3947.4417 E_bond = 0.2943 E_angle = 2.4510 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.7337 -E_coul = 27052.2951 E_long = -31749.2158 Press = -246.1784 -Volume = 11034.5484 -SHAKE stats (type/ave/delta) on step 2210000 - 2 0.956956 7.61713e-06 - 2 104.52 0.000878668 ----------------- Step 2210000 ----- CPU = 21005.0838 (sec) ---------------- -TotEng = -3276.8062 KinEng = 654.4797 Temp = 303.2657 -PotEng = -3931.2859 E_bond = 1.1229 E_angle = 2.8478 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7642 -E_coul = 27077.0708 E_long = -31747.0916 Press = -325.2708 -Volume = 11125.6999 -SHAKE stats (type/ave/delta) on step 2215000 - 2 0.956996 6.14484e-06 - 2 104.52 0.000417666 ----------------- Step 2215000 ----- CPU = 21053.2023 (sec) ---------------- -TotEng = -3246.8440 KinEng = 671.9424 Temp = 311.3574 -PotEng = -3918.7865 E_bond = 0.3569 E_angle = 1.5332 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.6362 -E_coul = 27029.5243 E_long = -31746.8371 Press = 1308.2379 -Volume = 10879.5598 -SHAKE stats (type/ave/delta) on step 2220000 - 2 0.956977 4.24535e-06 - 2 104.52 0.00032791 ----------------- Step 2220000 ----- CPU = 21102.4143 (sec) ---------------- -TotEng = -3330.8337 KinEng = 639.4614 Temp = 296.3067 -PotEng = -3970.2952 E_bond = 1.0811 E_angle = 2.8836 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3041 -E_coul = 27040.9828 E_long = -31751.5468 Press = -385.8755 -Volume = 11017.7383 -SHAKE stats (type/ave/delta) on step 2225000 - 2 0.956986 4.92448e-06 - 2 104.52 0.000435074 ----------------- Step 2225000 ----- CPU = 21151.7364 (sec) ---------------- -TotEng = -3343.8604 KinEng = 648.9081 Temp = 300.6840 -PotEng = -3992.7685 E_bond = 0.5479 E_angle = 1.8196 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8646 -E_coul = 27059.0013 E_long = -31749.0019 Press = -1021.2603 -Volume = 10829.6627 -SHAKE stats (type/ave/delta) on step 2230000 - 2 0.957008 1.31506e-05 - 2 104.52 0.000709872 ----------------- Step 2230000 ----- CPU = 21200.8888 (sec) ---------------- -TotEng = -3255.0702 KinEng = 690.3929 Temp = 319.9068 -PotEng = -3945.4631 E_bond = 0.3874 E_angle = 0.6201 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7614 -E_coul = 27086.9870 E_long = -31752.2190 Press = -413.1927 -Volume = 11074.3463 -SHAKE stats (type/ave/delta) on step 2235000 - 2 0.957072 1.29491e-05 - 2 104.52 0.000884765 ----------------- Step 2235000 ----- CPU = 21249.0871 (sec) ---------------- -TotEng = -3261.9746 KinEng = 687.9286 Temp = 318.7649 -PotEng = -3949.9031 E_bond = 0.4085 E_angle = 2.6425 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4348 -E_coul = 27029.0583 E_long = -31746.4472 Press = 481.2959 -Volume = 10877.7146 -SHAKE stats (type/ave/delta) on step 2240000 - 2 0.957029 7.25499e-06 - 2 104.52 0.000604548 ----------------- Step 2240000 ----- CPU = 21298.0616 (sec) ---------------- -TotEng = -3270.6216 KinEng = 633.6692 Temp = 293.6228 -PotEng = -3904.2908 E_bond = 0.9059 E_angle = 3.1780 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0809 -E_coul = 27083.2663 E_long = -31747.7220 Press = 799.9147 -Volume = 10844.8051 -SHAKE stats (type/ave/delta) on step 2245000 - 2 0.957025 1.06029e-05 - 2 104.52 0.00113009 ----------------- Step 2245000 ----- CPU = 21346.4447 (sec) ---------------- -TotEng = -3249.7690 KinEng = 665.2636 Temp = 308.2626 -PotEng = -3915.0326 E_bond = 0.4809 E_angle = 1.3486 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3449 -E_coul = 27060.9404 E_long = -31748.1474 Press = 611.7114 -Volume = 11047.0175 -SHAKE stats (type/ave/delta) on step 2250000 - 2 0.957049 6.54436e-06 - 2 104.52 0.000501138 ----------------- Step 2250000 ----- CPU = 21395.7594 (sec) ---------------- -TotEng = -3283.6262 KinEng = 654.0990 Temp = 303.0893 -PotEng = -3937.7252 E_bond = 0.2009 E_angle = 3.5014 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4653 -E_coul = 27072.1381 E_long = -31749.0309 Press = 575.1226 -Volume = 10530.9106 -SHAKE stats (type/ave/delta) on step 2255000 - 2 0.957024 1.76029e-05 - 2 104.52 0.00119322 ----------------- Step 2255000 ----- CPU = 21442.5519 (sec) ---------------- -TotEng = -3261.7187 KinEng = 662.3022 Temp = 306.8904 -PotEng = -3924.0209 E_bond = 1.1273 E_angle = 2.7053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3431 -E_coul = 27079.2625 E_long = -31752.4591 Press = 15.0344 -Volume = 10989.0512 -SHAKE stats (type/ave/delta) on step 2260000 - 2 0.957034 7.99974e-06 - 2 104.52 0.000816583 ----------------- Step 2260000 ----- CPU = 21488.3141 (sec) ---------------- -TotEng = -3308.6191 KinEng = 644.9198 Temp = 298.8360 -PotEng = -3953.5389 E_bond = 0.6704 E_angle = 1.6415 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9923 -E_coul = 27060.6885 E_long = -31749.5317 Press = -498.1059 -Volume = 11229.4396 -SHAKE stats (type/ave/delta) on step 2265000 - 2 0.956973 9.34484e-06 - 2 104.52 0.000890248 ----------------- Step 2265000 ----- CPU = 21533.1687 (sec) ---------------- -TotEng = -3310.9961 KinEng = 622.2906 Temp = 288.3503 -PotEng = -3933.2867 E_bond = 0.8036 E_angle = 3.1817 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.9034 -E_coul = 27126.9563 E_long = -31752.1317 Press = -960.6389 -Volume = 10962.8942 -SHAKE stats (type/ave/delta) on step 2270000 - 2 0.95703 9.05621e-06 - 2 104.52 0.000662743 ----------------- Step 2270000 ----- CPU = 21578.2034 (sec) ---------------- -TotEng = -3330.1531 KinEng = 628.9695 Temp = 291.4451 -PotEng = -3959.1226 E_bond = 0.6081 E_angle = 2.9871 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9239 -E_coul = 27021.3028 E_long = -31747.9445 Press = 428.9566 -Volume = 10773.2136 -SHAKE stats (type/ave/delta) on step 2275000 - 2 0.957008 1.3486e-05 - 2 104.52 0.001247 ----------------- Step 2275000 ----- CPU = 21623.9735 (sec) ---------------- -TotEng = -3292.6465 KinEng = 652.3471 Temp = 302.2775 -PotEng = -3944.9937 E_bond = 1.2562 E_angle = 2.5471 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7628 -E_coul = 27084.0750 E_long = -31751.6347 Press = -412.9969 -Volume = 10863.5925 -SHAKE stats (type/ave/delta) on step 2280000 - 2 0.957023 1.2251e-05 - 2 104.52 0.00114746 ----------------- Step 2280000 ----- CPU = 21673.3225 (sec) ---------------- -TotEng = -3272.9657 KinEng = 616.8711 Temp = 285.8391 -PotEng = -3889.8369 E_bond = 1.4109 E_angle = 1.9277 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2239 -E_coul = 27089.8872 E_long = -31749.2866 Press = 1039.2696 -Volume = 10934.0866 -SHAKE stats (type/ave/delta) on step 2285000 - 2 0.956998 9.35463e-06 - 2 104.52 0.000778887 ----------------- Step 2285000 ----- CPU = 21721.5342 (sec) ---------------- -TotEng = -3322.1169 KinEng = 627.7848 Temp = 290.8961 -PotEng = -3949.9016 E_bond = 0.6848 E_angle = 1.1051 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.5039 -E_coul = 27049.0555 E_long = -31750.2511 Press = -103.1288 -Volume = 11049.5124 -SHAKE stats (type/ave/delta) on step 2290000 - 2 0.957014 1.49044e-05 - 2 104.52 0.00159849 ----------------- Step 2290000 ----- CPU = 21769.8172 (sec) ---------------- -TotEng = -3224.4940 KinEng = 676.3753 Temp = 313.4115 -PotEng = -3900.8693 E_bond = 0.6845 E_angle = 1.0619 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.7816 -E_coul = 27145.3785 E_long = -31749.7758 Press = -365.1926 -Volume = 10877.2844 -SHAKE stats (type/ave/delta) on step 2295000 - 2 0.956967 7.95413e-06 - 2 104.52 0.00065781 ----------------- Step 2295000 ----- CPU = 21817.9791 (sec) ---------------- -TotEng = -3276.4496 KinEng = 666.9166 Temp = 309.0286 -PotEng = -3943.3662 E_bond = 0.9031 E_angle = 3.0767 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7005 -E_coul = 27042.6211 E_long = -31750.6675 Press = -60.3773 -Volume = 11224.5919 -SHAKE stats (type/ave/delta) on step 2300000 - 2 0.957012 6.62285e-06 - 2 104.52 0.000403593 ----------------- Step 2300000 ----- CPU = 21866.5837 (sec) ---------------- -TotEng = -3288.0702 KinEng = 655.1902 Temp = 303.5949 -PotEng = -3943.2603 E_bond = 0.5104 E_angle = 0.6626 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1550 -E_coul = 27048.2836 E_long = -31749.8719 Press = -100.4661 -Volume = 11235.6532 -SHAKE stats (type/ave/delta) on step 2305000 - 2 0.957076 1.38959e-05 - 2 104.52 0.00104026 ----------------- Step 2305000 ----- CPU = 21914.7036 (sec) ---------------- -TotEng = -3294.7395 KinEng = 614.6107 Temp = 284.7916 -PotEng = -3909.3502 E_bond = 0.2151 E_angle = 0.4565 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 676.5182 -E_coul = 27163.0846 E_long = -31749.6247 Press = -1196.8302 -Volume = 11084.7284 -SHAKE stats (type/ave/delta) on step 2310000 - 2 0.957046 1.58593e-05 - 2 104.52 0.000704905 ----------------- Step 2310000 ----- CPU = 21962.7821 (sec) ---------------- -TotEng = -3301.1375 KinEng = 664.9749 Temp = 308.1289 -PotEng = -3966.1125 E_bond = 0.8216 E_angle = 2.1526 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5781 -E_coul = 27070.6264 E_long = -31752.2911 Press = -1022.3121 -Volume = 11150.9367 -SHAKE stats (type/ave/delta) on step 2315000 - 2 0.956989 5.4331e-06 - 2 104.52 0.000387576 ----------------- Step 2315000 ----- CPU = 22011.3698 (sec) ---------------- -TotEng = -3326.9520 KinEng = 653.5806 Temp = 302.8491 -PotEng = -3980.5326 E_bond = 0.7985 E_angle = 1.9812 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8137 -E_coul = 27022.7398 E_long = -31750.8658 Press = -172.3448 -Volume = 10877.9995 -SHAKE stats (type/ave/delta) on step 2320000 - 2 0.956985 1.22184e-05 - 2 104.52 0.000785871 ----------------- Step 2320000 ----- CPU = 22059.6803 (sec) ---------------- -TotEng = -3307.8678 KinEng = 662.0607 Temp = 306.7785 -PotEng = -3969.9285 E_bond = 0.6173 E_angle = 2.2590 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9882 -E_coul = 27005.6140 E_long = -31751.4071 Press = 1073.4311 -Volume = 10727.1128 -SHAKE stats (type/ave/delta) on step 2325000 - 2 0.956971 6.11614e-06 - 2 104.52 0.000393295 ----------------- Step 2325000 ----- CPU = 22108.1711 (sec) ---------------- -TotEng = -3290.1110 KinEng = 626.5065 Temp = 290.3038 -PotEng = -3916.6176 E_bond = 1.5794 E_angle = 2.7724 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.6090 -E_coul = 27072.8326 E_long = -31750.4110 Press = 970.3803 -Volume = 10755.5907 -SHAKE stats (type/ave/delta) on step 2330000 - 2 0.956945 8.01595e-06 - 2 104.52 0.000628956 ----------------- Step 2330000 ----- CPU = 22156.3988 (sec) ---------------- -TotEng = -3278.4137 KinEng = 671.1378 Temp = 310.9845 -PotEng = -3949.5514 E_bond = 0.3874 E_angle = 3.4577 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9373 -E_coul = 27077.4321 E_long = -31749.7659 Press = 210.8414 -Volume = 10757.1809 -SHAKE stats (type/ave/delta) on step 2335000 - 2 0.957017 9.22393e-06 - 2 104.52 0.000987536 ----------------- Step 2335000 ----- CPU = 22204.6895 (sec) ---------------- -TotEng = -3274.0332 KinEng = 647.5252 Temp = 300.0432 -PotEng = -3921.5584 E_bond = 2.5374 E_angle = 2.0308 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1464 -E_coul = 27084.0510 E_long = -31749.3239 Press = -308.9288 -Volume = 11034.4656 -SHAKE stats (type/ave/delta) on step 2340000 - 2 0.957054 5.51876e-06 - 2 104.52 0.000518674 ----------------- Step 2340000 ----- CPU = 22251.9965 (sec) ---------------- -TotEng = -3354.8462 KinEng = 640.8249 Temp = 296.9385 -PotEng = -3995.6711 E_bond = 0.2377 E_angle = 1.7770 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7094 -E_coul = 26979.3791 E_long = -31749.7742 Press = 328.1134 -Volume = 10935.6076 -SHAKE stats (type/ave/delta) on step 2345000 - 2 0.957043 8.6266e-06 - 2 104.52 0.000832706 ----------------- Step 2345000 ----- CPU = 22299.3675 (sec) ---------------- -TotEng = -3288.0436 KinEng = 637.8744 Temp = 295.5713 -PotEng = -3925.9180 E_bond = 0.3780 E_angle = 1.8505 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0345 -E_coul = 27064.9599 E_long = -31752.1409 Press = 706.6197 -Volume = 10858.6183 -SHAKE stats (type/ave/delta) on step 2350000 - 2 0.957022 8.30878e-06 - 2 104.52 0.000528334 ----------------- Step 2350000 ----- CPU = 22347.2281 (sec) ---------------- -TotEng = -3264.9854 KinEng = 662.9225 Temp = 307.1779 -PotEng = -3927.9079 E_bond = 1.7998 E_angle = 1.0355 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.8637 -E_coul = 27101.6329 E_long = -31749.2398 Press = 91.6337 -Volume = 10746.2150 -SHAKE stats (type/ave/delta) on step 2355000 - 2 0.957014 6.75011e-06 - 2 104.52 0.000449236 ----------------- Step 2355000 ----- CPU = 22395.9338 (sec) ---------------- -TotEng = -3280.3785 KinEng = 684.4233 Temp = 317.1406 -PotEng = -3964.8018 E_bond = 0.5225 E_angle = 0.6336 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1348 -E_coul = 27052.8329 E_long = -31750.9256 Press = -56.1047 -Volume = 10839.9048 -SHAKE stats (type/ave/delta) on step 2360000 - 2 0.957053 4.62359e-06 - 2 104.52 0.000415855 ----------------- Step 2360000 ----- CPU = 22445.6945 (sec) ---------------- -TotEng = -3297.7462 KinEng = 636.2459 Temp = 294.8167 -PotEng = -3933.9921 E_bond = 0.9341 E_angle = 0.4095 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.1242 -E_coul = 27064.4852 E_long = -31749.9453 Press = 189.0864 -Volume = 10898.9556 -SHAKE stats (type/ave/delta) on step 2365000 - 2 0.957045 4.93353e-06 - 2 104.52 0.000454876 ----------------- Step 2365000 ----- CPU = 22494.6514 (sec) ---------------- -TotEng = -3380.9102 KinEng = 626.2392 Temp = 290.1800 -PotEng = -4007.1495 E_bond = 0.7184 E_angle = 1.7619 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.9444 -E_coul = 26919.9761 E_long = -31748.5502 Press = 1226.0160 -Volume = 10824.4859 -SHAKE stats (type/ave/delta) on step 2370000 - 2 0.956991 8.86343e-06 - 2 104.52 0.000555219 ----------------- Step 2370000 ----- CPU = 22543.2637 (sec) ---------------- -TotEng = -3312.6861 KinEng = 679.9614 Temp = 315.0731 -PotEng = -3992.6475 E_bond = 0.7010 E_angle = 2.5269 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.9619 -E_coul = 26990.8017 E_long = -31749.6390 Press = -122.4562 -Volume = 10985.8275 -SHAKE stats (type/ave/delta) on step 2375000 - 2 0.957002 8.92326e-06 - 2 104.52 0.000605333 ----------------- Step 2375000 ----- CPU = 22591.9469 (sec) ---------------- -TotEng = -3308.7274 KinEng = 650.6720 Temp = 301.5014 -PotEng = -3959.3994 E_bond = 1.6787 E_angle = 0.5555 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.0968 -E_coul = 27082.5411 E_long = -31750.2714 Press = -1241.2993 -Volume = 11272.1438 -SHAKE stats (type/ave/delta) on step 2380000 - 2 0.957073 8.94709e-06 - 2 104.52 0.000894749 ----------------- Step 2380000 ----- CPU = 22637.8632 (sec) ---------------- -TotEng = -3292.7829 KinEng = 665.0050 Temp = 308.1428 -PotEng = -3957.7879 E_bond = 0.6319 E_angle = 1.4076 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7779 -E_coul = 27063.3492 E_long = -31749.9544 Press = -621.1908 -Volume = 11068.2992 -SHAKE stats (type/ave/delta) on step 2385000 - 2 0.956988 4.33623e-06 - 2 104.52 0.000397163 ----------------- Step 2385000 ----- CPU = 22683.1455 (sec) ---------------- -TotEng = -3323.2581 KinEng = 639.5980 Temp = 296.3700 -PotEng = -3962.8561 E_bond = 0.3195 E_angle = 0.7349 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3681 -E_coul = 27034.5383 E_long = -31749.8169 Press = 492.1591 -Volume = 10726.6757 -SHAKE stats (type/ave/delta) on step 2390000 - 2 0.957023 5.16435e-06 - 2 104.52 0.000363741 ----------------- Step 2390000 ----- CPU = 22728.0668 (sec) ---------------- -TotEng = -3290.0734 KinEng = 636.2236 Temp = 294.8064 -PotEng = -3926.2970 E_bond = 0.5602 E_angle = 0.7283 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2075 -E_coul = 27098.9968 E_long = -31747.7898 Press = -292.1767 -Volume = 10942.2337 -SHAKE stats (type/ave/delta) on step 2395000 - 2 0.957026 7.72182e-06 - 2 104.52 0.00076305 ----------------- Step 2395000 ----- CPU = 22773.6534 (sec) ---------------- -TotEng = -3335.8984 KinEng = 617.3518 Temp = 286.0618 -PotEng = -3953.2501 E_bond = 0.2595 E_angle = 0.7678 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1853 -E_coul = 27066.3494 E_long = -31752.8122 Press = -376.6781 -Volume = 10969.1022 -SHAKE stats (type/ave/delta) on step 2400000 - 2 0.956989 4.48522e-06 - 2 104.52 0.000414509 ----------------- Step 2400000 ----- CPU = 22819.9239 (sec) ---------------- -TotEng = -3252.7709 KinEng = 649.5916 Temp = 301.0007 -PotEng = -3902.3625 E_bond = 0.3424 E_angle = 0.8732 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4885 -E_coul = 27137.6973 E_long = -31749.7639 Press = -228.3125 -Volume = 10940.2258 -SHAKE stats (type/ave/delta) on step 2405000 - 2 0.956971 4.48778e-06 - 2 104.52 0.000434366 ----------------- Step 2405000 ----- CPU = 22868.1590 (sec) ---------------- -TotEng = -3290.6329 KinEng = 616.9622 Temp = 285.8812 -PotEng = -3907.5950 E_bond = 0.2698 E_angle = 0.9534 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.0447 -E_coul = 27137.2980 E_long = -31748.1609 Press = -831.9729 -Volume = 11148.3676 -SHAKE stats (type/ave/delta) on step 2410000 - 2 0.956968 1.16773e-05 - 2 104.52 0.000878683 ----------------- Step 2410000 ----- CPU = 22916.0252 (sec) ---------------- -TotEng = -3222.4981 KinEng = 699.8631 Temp = 324.2950 -PotEng = -3922.3612 E_bond = 0.3079 E_angle = 0.7174 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.6893 -E_coul = 27127.1811 E_long = -31748.2569 Press = -616.4025 -Volume = 10846.2886 -SHAKE stats (type/ave/delta) on step 2415000 - 2 0.956973 9.39784e-06 - 2 104.52 0.000644122 ----------------- Step 2415000 ----- CPU = 22965.1204 (sec) ---------------- -TotEng = -3306.9717 KinEng = 645.2562 Temp = 298.9918 -PotEng = -3952.2279 E_bond = 0.5168 E_angle = 1.2420 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.5386 -E_coul = 27093.3872 E_long = -31749.9124 Press = -223.3787 -Volume = 10703.4174 -SHAKE stats (type/ave/delta) on step 2420000 - 2 0.957035 9.14256e-06 - 2 104.52 0.000639617 ----------------- Step 2420000 ----- CPU = 23013.8261 (sec) ---------------- -TotEng = -3311.4674 KinEng = 638.2788 Temp = 295.7587 -PotEng = -3949.7462 E_bond = 0.9927 E_angle = 0.6740 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.1686 -E_coul = 27091.2079 E_long = -31748.7894 Press = -541.6857 -Volume = 10961.4083 -SHAKE stats (type/ave/delta) on step 2425000 - 2 0.957026 8.73849e-06 - 2 104.52 0.000636041 ----------------- Step 2425000 ----- CPU = 23062.0642 (sec) ---------------- -TotEng = -3261.8238 KinEng = 670.8671 Temp = 310.8591 -PotEng = -3932.6909 E_bond = 0.2350 E_angle = 1.2087 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9213 -E_coul = 27117.0285 E_long = -31749.0843 Press = -1024.8874 -Volume = 11198.8713 -SHAKE stats (type/ave/delta) on step 2430000 - 2 0.956938 7.21057e-06 - 2 104.52 0.000497308 ----------------- Step 2430000 ----- CPU = 23110.0901 (sec) ---------------- -TotEng = -3337.7136 KinEng = 636.1301 Temp = 294.7631 -PotEng = -3973.8437 E_bond = 0.3447 E_angle = 0.9327 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6494 -E_coul = 27010.5660 E_long = -31752.3365 Press = 157.9080 -Volume = 11027.9594 -SHAKE stats (type/ave/delta) on step 2435000 - 2 0.957031 4.22645e-06 - 2 104.52 0.000460096 ----------------- Step 2435000 ----- CPU = 23157.7434 (sec) ---------------- -TotEng = -3325.8102 KinEng = 639.0030 Temp = 296.0943 -PotEng = -3964.8132 E_bond = 1.2497 E_angle = 1.7877 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.5183 -E_coul = 27091.4000 E_long = -31751.7689 Press = -1320.7226 -Volume = 10892.0877 -SHAKE stats (type/ave/delta) on step 2440000 - 2 0.957043 7.2278e-06 - 2 104.52 0.000553034 ----------------- Step 2440000 ----- CPU = 23206.3241 (sec) ---------------- -TotEng = -3285.9047 KinEng = 631.5154 Temp = 292.6248 -PotEng = -3917.4201 E_bond = 0.4492 E_angle = 0.8824 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5198 -E_coul = 27119.6236 E_long = -31751.8951 Press = -153.0633 -Volume = 10882.7436 -SHAKE stats (type/ave/delta) on step 2445000 - 2 0.956977 4.85279e-06 - 2 104.52 0.000495841 ----------------- Step 2445000 ----- CPU = 23254.8105 (sec) ---------------- -TotEng = -3309.0560 KinEng = 666.8189 Temp = 308.9833 -PotEng = -3975.8749 E_bond = 0.4073 E_angle = 0.5544 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2013 -E_coul = 27010.6720 E_long = -31751.7100 Press = 417.7118 -Volume = 10990.9047 -SHAKE stats (type/ave/delta) on step 2450000 - 2 0.956961 7.12788e-06 - 2 104.52 0.000591963 ----------------- Step 2450000 ----- CPU = 23302.9709 (sec) ---------------- -TotEng = -3307.5338 KinEng = 644.6466 Temp = 298.7093 -PotEng = -3952.1804 E_bond = 0.3326 E_angle = 0.5487 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7122 -E_coul = 27079.0101 E_long = -31746.7841 Press = -598.1241 -Volume = 11044.5523 -SHAKE stats (type/ave/delta) on step 2455000 - 2 0.957029 9.3557e-06 - 2 104.52 0.000878606 ----------------- Step 2455000 ----- CPU = 23350.8857 (sec) ---------------- -TotEng = -3287.6797 KinEng = 627.6508 Temp = 290.8340 -PotEng = -3915.3305 E_bond = 0.5272 E_angle = 1.1429 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4671 -E_coul = 27107.2300 E_long = -31750.6978 Press = 360.7939 -Volume = 10757.2486 -SHAKE stats (type/ave/delta) on step 2460000 - 2 0.956965 7.09362e-06 - 2 104.52 0.000582307 ----------------- Step 2460000 ----- CPU = 23398.8530 (sec) ---------------- -TotEng = -3252.5441 KinEng = 621.6115 Temp = 288.0356 -PotEng = -3874.1557 E_bond = 0.3811 E_angle = 0.5920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2625 -E_coul = 27169.5157 E_long = -31748.9069 Press = 3.7600 -Volume = 10905.6966 -SHAKE stats (type/ave/delta) on step 2465000 - 2 0.95702 1.14175e-05 - 2 104.52 0.00104548 ----------------- Step 2465000 ----- CPU = 23446.6480 (sec) ---------------- -TotEng = -3269.0892 KinEng = 647.6988 Temp = 300.1236 -PotEng = -3916.7880 E_bond = 0.3473 E_angle = 0.7781 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.8565 -E_coul = 27150.4617 E_long = -31748.2315 Press = -914.9083 -Volume = 10832.2209 -SHAKE stats (type/ave/delta) on step 2470000 - 2 0.957013 9.47494e-06 - 2 104.52 0.00113296 ----------------- Step 2470000 ----- CPU = 23494.8064 (sec) ---------------- -TotEng = -3271.8208 KinEng = 675.1550 Temp = 312.8460 -PotEng = -3946.9758 E_bond = 0.1228 E_angle = 0.2916 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0956 -E_coul = 27039.7862 E_long = -31750.2720 Press = 454.4339 -Volume = 10885.9897 -SHAKE stats (type/ave/delta) on step 2475000 - 2 0.956926 6.63633e-06 - 2 104.52 0.000800878 ----------------- Step 2475000 ----- CPU = 23542.7358 (sec) ---------------- -TotEng = -3300.9091 KinEng = 619.1975 Temp = 286.9170 -PotEng = -3920.1065 E_bond = 0.2241 E_angle = 0.8894 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0115 -E_coul = 27101.4821 E_long = -31749.7137 Press = 186.2021 -Volume = 10815.2244 -SHAKE stats (type/ave/delta) on step 2480000 - 2 0.95699 7.08005e-06 - 2 104.52 0.000602574 ----------------- Step 2480000 ----- CPU = 23591.0826 (sec) ---------------- -TotEng = -3285.8390 KinEng = 660.9036 Temp = 306.2424 -PotEng = -3946.7426 E_bond = 0.7742 E_angle = 1.3501 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.6028 -E_coul = 27130.9217 E_long = -31752.3914 Press = -1862.7304 -Volume = 11332.8434 -SHAKE stats (type/ave/delta) on step 2485000 - 2 0.956988 9.62542e-06 - 2 104.52 0.000858215 ----------------- Step 2485000 ----- CPU = 23638.4431 (sec) ---------------- -TotEng = -3241.3635 KinEng = 684.8946 Temp = 317.3590 -PotEng = -3926.2580 E_bond = 1.4585 E_angle = 1.3814 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6902 -E_coul = 27067.3595 E_long = -31749.1478 Press = -33.9387 -Volume = 11222.4102 -SHAKE stats (type/ave/delta) on step 2490000 - 2 0.957036 5.7971e-06 - 2 104.52 0.000365024 ----------------- Step 2490000 ----- CPU = 23686.2637 (sec) ---------------- -TotEng = -3282.9669 KinEng = 672.9889 Temp = 311.8423 -PotEng = -3955.9559 E_bond = 0.1371 E_angle = 1.2827 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2892 -E_coul = 27057.5679 E_long = -31748.2327 Press = -79.1517 -Volume = 10980.0508 -SHAKE stats (type/ave/delta) on step 2495000 - 2 0.957001 9.58475e-06 - 2 104.52 0.000949648 ----------------- Step 2495000 ----- CPU = 23732.4621 (sec) ---------------- -TotEng = -3263.4726 KinEng = 665.4927 Temp = 308.3688 -PotEng = -3928.9653 E_bond = 0.3093 E_angle = 0.9469 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6288 -E_coul = 27081.0375 E_long = -31747.8878 Press = 86.6812 -Volume = 11147.2974 -SHAKE stats (type/ave/delta) on step 2500000 - 2 0.957022 6.4808e-06 - 2 104.52 0.000410855 ----------------- Step 2500000 ----- CPU = 23779.6866 (sec) ---------------- -TotEng = -3314.3311 KinEng = 634.9193 Temp = 294.2020 -PotEng = -3949.2503 E_bond = 0.3017 E_angle = 1.4576 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7465 -E_coul = 27093.6027 E_long = -31751.3588 Press = -685.9212 -Volume = 10984.5641 -Loop time of 23779.7 on 6 procs for 2500000 steps with 1085 atoms +TotEng = -3343.9358 KinEng = 646.8641 Temp = 299.7369 +PotEng = -3990.7999 E_bond = 0.1284 E_angle = 1.9991 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7930 +E_coul = 26952.6165 E_long = -31698.3370 Press = 89.8883 +Volume = 11100.0056 +---------------- Step 5000 ----- CPU = 25.1625 (sec) ---------------- +TotEng = -3331.3707 KinEng = 659.1419 Temp = 305.4260 +PotEng = -3990.5126 E_bond = 1.9669 E_angle = 0.9119 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5689 +E_coul = 26934.3225 E_long = -31701.2828 Press = 870.8312 +Volume = 10728.9701 +---------------- Step 10000 ----- CPU = 51.9895 (sec) ---------------- +TotEng = -3281.2784 KinEng = 635.2801 Temp = 294.3692 +PotEng = -3916.5585 E_bond = 0.8601 E_angle = 1.5976 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8741 +E_coul = 27042.7025 E_long = -31699.5928 Press = 394.8288 +Volume = 10981.5860 +---------------- Step 15000 ----- CPU = 77.9139 (sec) ---------------- +TotEng = -3249.7799 KinEng = 639.6635 Temp = 296.4004 +PotEng = -3889.4434 E_bond = 1.5415 E_angle = 1.8420 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7615 +E_coul = 27086.5074 E_long = -31695.0958 Press = -30.1063 +Volume = 10927.1811 +---------------- Step 20000 ----- CPU = 104.0679 (sec) ---------------- +TotEng = -3309.7706 KinEng = 651.1862 Temp = 301.7396 +PotEng = -3960.9568 E_bond = 1.3622 E_angle = 3.5836 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9620 +E_coul = 26963.0733 E_long = -31699.9378 Press = 737.6842 +Volume = 10935.9495 +---------------- Step 25000 ----- CPU = 131.9826 (sec) ---------------- +TotEng = -3315.5048 KinEng = 623.1978 Temp = 288.7706 +PotEng = -3938.7026 E_bond = 2.5972 E_angle = 1.2518 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.4210 +E_coul = 27024.5660 E_long = -31699.5385 Press = 62.1812 +Volume = 10756.4105 +---------------- Step 30000 ----- CPU = 159.9054 (sec) ---------------- +TotEng = -3277.5114 KinEng = 656.9437 Temp = 304.4074 +PotEng = -3934.4551 E_bond = 3.2555 E_angle = 2.2900 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7398 +E_coul = 27046.0108 E_long = -31697.7512 Press = -403.4622 +Volume = 10928.1910 +---------------- Step 35000 ----- CPU = 187.1101 (sec) ---------------- +TotEng = -3327.7081 KinEng = 656.7188 Temp = 304.3033 +PotEng = -3984.4269 E_bond = 1.7182 E_angle = 2.9193 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4916 +E_coul = 27007.5430 E_long = -31700.0990 Press = -530.1772 +Volume = 10856.5959 +---------------- Step 40000 ----- CPU = 214.9556 (sec) ---------------- +TotEng = -3326.4925 KinEng = 648.3389 Temp = 300.4202 +PotEng = -3974.8314 E_bond = 2.1212 E_angle = 1.1729 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2450 +E_coul = 26990.0877 E_long = -31698.4582 Press = -294.6165 +Volume = 10896.2697 +---------------- Step 45000 ----- CPU = 242.5384 (sec) ---------------- +TotEng = -3308.7048 KinEng = 664.0751 Temp = 307.7119 +PotEng = -3972.7799 E_bond = 1.5336 E_angle = 1.9326 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.4176 +E_coul = 26948.8555 E_long = -31695.5192 Press = 733.0385 +Volume = 10911.9159 +---------------- Step 50000 ----- CPU = 270.0915 (sec) ---------------- +TotEng = -3335.6526 KinEng = 639.2824 Temp = 296.2237 +PotEng = -3974.9350 E_bond = 0.9708 E_angle = 0.3758 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2374 +E_coul = 26947.8417 E_long = -31698.3606 Press = 624.4653 +Volume = 10912.7835 +---------------- Step 55000 ----- CPU = 297.5316 (sec) ---------------- +TotEng = -3320.8180 KinEng = 643.6516 Temp = 298.2483 +PotEng = -3964.4696 E_bond = 3.2882 E_angle = 1.4207 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6524 +E_coul = 26984.5446 E_long = -31698.3754 Press = -246.1383 +Volume = 11125.6352 +---------------- Step 60000 ----- CPU = 325.3282 (sec) ---------------- +TotEng = -3263.6347 KinEng = 678.4358 Temp = 314.3662 +PotEng = -3942.0705 E_bond = 2.9236 E_angle = 1.2592 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.6507 +E_coul = 26977.2750 E_long = -31699.1790 Press = 843.1377 +Volume = 11096.6328 +---------------- Step 65000 ----- CPU = 353.2402 (sec) ---------------- +TotEng = -3257.2684 KinEng = 669.0257 Temp = 310.0059 +PotEng = -3926.2942 E_bond = 1.9584 E_angle = 0.8746 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1078 +E_coul = 27012.1587 E_long = -31693.3935 Press = 336.0232 +Volume = 11104.9902 +---------------- Step 70000 ----- CPU = 380.8134 (sec) ---------------- +TotEng = -3327.5675 KinEng = 636.4220 Temp = 294.8983 +PotEng = -3963.9895 E_bond = 1.0712 E_angle = 1.2318 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0665 +E_coul = 26996.8651 E_long = -31701.2241 Press = -412.8746 +Volume = 11163.6178 +---------------- Step 75000 ----- CPU = 408.2908 (sec) ---------------- +TotEng = -3295.7441 KinEng = 662.1741 Temp = 306.8310 +PotEng = -3957.9181 E_bond = 0.7547 E_angle = 2.0368 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1445 +E_coul = 26984.6501 E_long = -31698.5043 Press = 518.1668 +Volume = 10839.2864 +---------------- Step 80000 ----- CPU = 435.3101 (sec) ---------------- +TotEng = -3357.6963 KinEng = 658.2469 Temp = 305.0113 +PotEng = -4015.9432 E_bond = 2.0831 E_angle = 4.0969 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.3792 +E_coul = 26881.6445 E_long = -31697.1469 Press = 300.5546 +Volume = 11194.0882 +---------------- Step 85000 ----- CPU = 461.7155 (sec) ---------------- +TotEng = -3288.6813 KinEng = 634.1605 Temp = 293.8504 +PotEng = -3922.8419 E_bond = 0.8623 E_angle = 1.8954 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2676 +E_coul = 27031.9203 E_long = -31697.7875 Press = 155.3285 +Volume = 11056.3604 +---------------- Step 90000 ----- CPU = 489.2288 (sec) ---------------- +TotEng = -3343.3133 KinEng = 623.1873 Temp = 288.7658 +PotEng = -3966.5006 E_bond = 1.6531 E_angle = 3.5962 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.3485 +E_coul = 26977.0636 E_long = -31697.1619 Press = -90.2406 +Volume = 11056.4857 +---------------- Step 95000 ----- CPU = 516.8426 (sec) ---------------- +TotEng = -3250.6153 KinEng = 674.2486 Temp = 312.4260 +PotEng = -3924.8639 E_bond = 2.2313 E_angle = 2.5476 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.1929 +E_coul = 27075.7615 E_long = -31696.5971 Press = -1047.3309 +Volume = 11021.2325 +adapt lambda = 0.95 q1 = -0.228 q2 = 0.057 +---------------- Step 100000 ----- CPU = 544.3155 (sec) ---------------- +TotEng = -3312.9914 KinEng = 645.3784 Temp = 299.0485 +PotEng = -3958.3698 E_bond = 1.7632 E_angle = 1.6220 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3396 +E_coul = 27010.1076 E_long = -31701.2022 Press = -418.6676 +Volume = 11014.7737 +---------------- Step 105000 ----- CPU = 569.7121 (sec) ---------------- +TotEng = -3319.0356 KinEng = 636.3517 Temp = 294.8658 +PotEng = -3955.3874 E_bond = 0.5700 E_angle = 3.8335 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9497 +E_coul = 27019.0268 E_long = -31700.7673 Press = -335.8495 +Volume = 10890.4805 +---------------- Step 110000 ----- CPU = 595.3950 (sec) ---------------- +TotEng = -3298.4538 KinEng = 637.7614 Temp = 295.5190 +PotEng = -3936.2152 E_bond = 1.5939 E_angle = 1.4700 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7488 +E_coul = 27008.1073 E_long = -31698.1352 Press = -135.4619 +Volume = 11169.3635 +---------------- Step 115000 ----- CPU = 620.6922 (sec) ---------------- +TotEng = -3274.9836 KinEng = 639.3918 Temp = 296.2744 +PotEng = -3914.3754 E_bond = 1.4386 E_angle = 1.1038 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.7659 +E_coul = 27110.0675 E_long = -31695.7512 Press = -1375.1957 +Volume = 11214.0361 +---------------- Step 120000 ----- CPU = 646.9279 (sec) ---------------- +TotEng = -3312.9357 KinEng = 652.0775 Temp = 302.1526 +PotEng = -3965.0132 E_bond = 1.9978 E_angle = 2.2007 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9527 +E_coul = 27004.3777 E_long = -31695.5421 Press = -829.5791 +Volume = 11086.6888 +---------------- Step 125000 ----- CPU = 674.1012 (sec) ---------------- +TotEng = -3357.8965 KinEng = 656.3748 Temp = 304.1438 +PotEng = -4014.2713 E_bond = 0.8341 E_angle = 1.6063 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.0949 +E_coul = 26864.6866 E_long = -31696.4932 Press = 1003.1985 +Volume = 10964.2803 +---------------- Step 130000 ----- CPU = 701.0863 (sec) ---------------- +TotEng = -3307.9232 KinEng = 661.4543 Temp = 306.4975 +PotEng = -3969.3775 E_bond = 2.6743 E_angle = 3.4662 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9012 +E_coul = 26924.0091 E_long = -31697.4283 Press = 891.3830 +Volume = 11096.0533 +---------------- Step 135000 ----- CPU = 728.6932 (sec) ---------------- +TotEng = -3285.0261 KinEng = 661.2941 Temp = 306.4233 +PotEng = -3946.3202 E_bond = 1.1453 E_angle = 0.3465 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3053 +E_coul = 27017.2155 E_long = -31697.3328 Press = -279.9140 +Volume = 11038.6406 +---------------- Step 140000 ----- CPU = 756.1112 (sec) ---------------- +TotEng = -3273.3943 KinEng = 656.3916 Temp = 304.1516 +PotEng = -3929.7859 E_bond = 3.4275 E_angle = 1.8052 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4856 +E_coul = 27067.8647 E_long = -31699.3688 Press = -297.3858 +Volume = 10907.1157 +---------------- Step 145000 ----- CPU = 783.0508 (sec) ---------------- +TotEng = -3355.9788 KinEng = 605.1737 Temp = 280.4188 +PotEng = -3961.1525 E_bond = 2.3606 E_angle = 1.3265 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2421 +E_coul = 26999.9912 E_long = -31699.0729 Press = 125.6851 +Volume = 10793.5343 +---------------- Step 150000 ----- CPU = 810.8056 (sec) ---------------- +TotEng = -3390.7032 KinEng = 634.0941 Temp = 293.8197 +PotEng = -4024.7973 E_bond = 2.3521 E_angle = 1.2409 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.1086 +E_coul = 26960.1163 E_long = -31699.6153 Press = -755.3418 +Volume = 10700.3887 +---------------- Step 155000 ----- CPU = 839.1286 (sec) ---------------- +TotEng = -3309.9261 KinEng = 666.8590 Temp = 309.0019 +PotEng = -3976.7851 E_bond = 1.9612 E_angle = 2.9435 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.0314 +E_coul = 26987.4053 E_long = -31697.1264 Press = -382.9719 +Volume = 10931.4084 +---------------- Step 160000 ----- CPU = 866.5827 (sec) ---------------- +TotEng = -3306.3482 KinEng = 644.9991 Temp = 298.8727 +PotEng = -3951.3473 E_bond = 2.3784 E_angle = 3.8798 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7263 +E_coul = 27004.2797 E_long = -31695.6115 Press = -287.3127 +Volume = 11018.9921 +---------------- Step 165000 ----- CPU = 893.9539 (sec) ---------------- +TotEng = -3298.2382 KinEng = 624.6763 Temp = 289.4557 +PotEng = -3922.9145 E_bond = 1.4405 E_angle = 2.4428 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7940 +E_coul = 27023.6537 E_long = -31696.2455 Press = -23.1891 +Volume = 11195.4833 +---------------- Step 170000 ----- CPU = 921.5658 (sec) ---------------- +TotEng = -3367.2448 KinEng = 618.7241 Temp = 286.6977 +PotEng = -3985.9689 E_bond = 3.2226 E_angle = 1.4178 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.3673 +E_coul = 26926.4133 E_long = -31700.3899 Press = 552.9935 +Volume = 10909.1780 +---------------- Step 175000 ----- CPU = 949.5725 (sec) ---------------- +TotEng = -3312.2664 KinEng = 619.6305 Temp = 287.1177 +PotEng = -3931.8968 E_bond = 3.1460 E_angle = 2.2297 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.4122 +E_coul = 27076.6794 E_long = -31699.3642 Press = -1249.1495 +Volume = 11096.4420 +---------------- Step 180000 ----- CPU = 977.4163 (sec) ---------------- +TotEng = -3322.0331 KinEng = 645.7769 Temp = 299.2331 +PotEng = -3967.8100 E_bond = 3.0030 E_angle = 1.7461 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2128 +E_coul = 26969.7108 E_long = -31695.4827 Press = 371.1394 +Volume = 10937.7714 +---------------- Step 185000 ----- CPU = 1005.1428 (sec) ---------------- +TotEng = -3385.9768 KinEng = 656.4477 Temp = 304.1776 +PotEng = -4042.4245 E_bond = 1.0007 E_angle = 4.4014 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0898 +E_coul = 26888.1358 E_long = -31699.0522 Press = -199.5974 +Volume = 10952.3734 +---------------- Step 190000 ----- CPU = 1032.5904 (sec) ---------------- +TotEng = -3310.3343 KinEng = 633.7541 Temp = 293.6621 +PotEng = -3944.0884 E_bond = 3.4692 E_angle = 0.5351 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0978 +E_coul = 26984.6470 E_long = -31697.8376 Press = 456.1527 +Volume = 10994.9205 +---------------- Step 195000 ----- CPU = 1060.7912 (sec) ---------------- +TotEng = -3303.5913 KinEng = 651.7036 Temp = 301.9793 +PotEng = -3955.2949 E_bond = 0.9622 E_angle = 1.6080 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.1812 +E_coul = 27002.9745 E_long = -31698.0207 Press = -77.9729 +Volume = 10938.5673 +adapt lambda = 0.9 q1 = -0.216 q2 = 0.054 +---------------- Step 200000 ----- CPU = 1088.3068 (sec) ---------------- +TotEng = -3308.3725 KinEng = 655.1809 Temp = 303.5906 +PotEng = -3963.5534 E_bond = 2.9662 E_angle = 0.7779 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0478 +E_coul = 26990.8451 E_long = -31696.1904 Press = 530.2010 +Volume = 10742.0215 +---------------- Step 205000 ----- CPU = 1114.5847 (sec) ---------------- +TotEng = -3290.2338 KinEng = 651.3972 Temp = 301.8374 +PotEng = -3941.6310 E_bond = 3.2779 E_angle = 1.8601 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4750 +E_coul = 26984.5985 E_long = -31695.8424 Press = 247.1216 +Volume = 11046.3863 +---------------- Step 210000 ----- CPU = 1140.4399 (sec) ---------------- +TotEng = -3274.8066 KinEng = 665.6919 Temp = 308.4611 +PotEng = -3940.4985 E_bond = 1.5035 E_angle = 1.4804 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.8780 +E_coul = 26937.2185 E_long = -31697.5790 Press = 1797.7130 +Volume = 10966.4369 +---------------- Step 215000 ----- CPU = 1166.1315 (sec) ---------------- +TotEng = -3297.7561 KinEng = 649.4088 Temp = 300.9160 +PotEng = -3947.1649 E_bond = 3.8342 E_angle = 1.8311 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.5396 +E_coul = 27039.3312 E_long = -31695.7010 Press = -1287.8502 +Volume = 11118.4632 +---------------- Step 220000 ----- CPU = 1191.7287 (sec) ---------------- +TotEng = -3281.2891 KinEng = 666.3034 Temp = 308.7444 +PotEng = -3947.5925 E_bond = 0.5564 E_angle = 2.1993 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.5244 +E_coul = 26966.6190 E_long = -31697.4917 Press = 481.9149 +Volume = 11208.9091 +---------------- Step 225000 ----- CPU = 1219.0394 (sec) ---------------- +TotEng = -3324.9173 KinEng = 653.7480 Temp = 302.9267 +PotEng = -3978.6653 E_bond = 2.4138 E_angle = 1.4318 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.2023 +E_coul = 26908.6045 E_long = -31696.3177 Press = 1120.7573 +Volume = 10916.4467 +---------------- Step 230000 ----- CPU = 1247.4369 (sec) ---------------- +TotEng = -3314.9787 KinEng = 646.6027 Temp = 299.6157 +PotEng = -3961.5814 E_bond = 1.0877 E_angle = 1.7719 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.6840 +E_coul = 27036.2438 E_long = -31697.3689 Press = -980.1720 +Volume = 11031.3351 +---------------- Step 235000 ----- CPU = 1274.9584 (sec) ---------------- +TotEng = -3315.0972 KinEng = 635.6090 Temp = 294.5216 +PotEng = -3950.7062 E_bond = 2.6968 E_angle = 1.6314 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5683 +E_coul = 27016.9459 E_long = -31696.5486 Press = 88.7956 +Volume = 10738.1042 +---------------- Step 240000 ----- CPU = 1302.2551 (sec) ---------------- +TotEng = -3316.2953 KinEng = 622.8250 Temp = 288.5979 +PotEng = -3939.1203 E_bond = 1.1784 E_angle = 1.7143 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8697 +E_coul = 27002.8812 E_long = -31695.7639 Press = -199.5235 +Volume = 11184.0075 +---------------- Step 245000 ----- CPU = 1329.3935 (sec) ---------------- +TotEng = -3372.4250 KinEng = 633.2955 Temp = 293.4496 +PotEng = -4005.7205 E_bond = 1.7420 E_angle = 1.5843 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.6639 +E_coul = 26890.7690 E_long = -31694.4797 Press = 690.2714 +Volume = 10775.6159 +---------------- Step 250000 ----- CPU = 1356.6192 (sec) ---------------- +TotEng = -3318.9445 KinEng = 622.0694 Temp = 288.2478 +PotEng = -3941.0139 E_bond = 0.0627 E_angle = 1.2206 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4479 +E_coul = 27026.6423 E_long = -31697.3874 Press = 338.3653 +Volume = 10850.8673 +---------------- Step 255000 ----- CPU = 1383.9561 (sec) ---------------- +TotEng = -3289.3478 KinEng = 637.7728 Temp = 295.5243 +PotEng = -3927.1207 E_bond = 0.4002 E_angle = 0.5717 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9822 +E_coul = 27046.1626 E_long = -31698.2374 Press = 474.1028 +Volume = 10726.5636 +---------------- Step 260000 ----- CPU = 1410.7985 (sec) ---------------- +TotEng = -3316.8380 KinEng = 664.8403 Temp = 308.0665 +PotEng = -3981.6784 E_bond = 0.7207 E_angle = 0.5166 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8551 +E_coul = 26995.8366 E_long = -31697.6073 Press = -942.9008 +Volume = 11170.5250 +---------------- Step 265000 ----- CPU = 1438.2826 (sec) ---------------- +TotEng = -3295.2338 KinEng = 648.0117 Temp = 300.2687 +PotEng = -3943.2455 E_bond = 1.6395 E_angle = 3.5922 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.1491 +E_coul = 26985.2531 E_long = -31696.8794 Press = 365.3371 +Volume = 11099.3339 +---------------- Step 270000 ----- CPU = 1465.3861 (sec) ---------------- +TotEng = -3332.9248 KinEng = 627.8289 Temp = 290.9165 +PotEng = -3960.7537 E_bond = 0.8516 E_angle = 1.6139 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.0540 +E_coul = 27040.3732 E_long = -31695.6464 Press = -1244.4029 +Volume = 10952.9587 +---------------- Step 275000 ----- CPU = 1492.5799 (sec) ---------------- +TotEng = -3299.0072 KinEng = 672.7655 Temp = 311.7388 +PotEng = -3971.7727 E_bond = 2.6993 E_angle = 1.8217 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2411 +E_coul = 26974.1769 E_long = -31700.7117 Press = 246.3867 +Volume = 10951.5376 +---------------- Step 280000 ----- CPU = 1519.5162 (sec) ---------------- +TotEng = -3287.4147 KinEng = 653.9704 Temp = 303.0297 +PotEng = -3941.3851 E_bond = 2.4287 E_angle = 3.4491 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.0350 +E_coul = 27042.7172 E_long = -31699.0151 Press = -1128.8974 +Volume = 11149.6320 +---------------- Step 285000 ----- CPU = 1547.6955 (sec) ---------------- +TotEng = -3314.8550 KinEng = 666.3535 Temp = 308.7677 +PotEng = -3981.2085 E_bond = 1.0301 E_angle = 1.8649 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.5437 +E_coul = 26967.2468 E_long = -31697.8940 Press = -416.2362 +Volume = 11098.4359 +---------------- Step 290000 ----- CPU = 1575.1641 (sec) ---------------- +TotEng = -3304.9040 KinEng = 588.2260 Temp = 272.5658 +PotEng = -3893.1300 E_bond = 1.6090 E_angle = 0.3954 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4980 +E_coul = 27062.9605 E_long = -31697.5928 Press = 348.2407 +Volume = 11074.2230 +---------------- Step 295000 ----- CPU = 1602.8596 (sec) ---------------- +TotEng = -3377.4388 KinEng = 619.0606 Temp = 286.8536 +PotEng = -3996.4995 E_bond = 1.1556 E_angle = 0.9323 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.9898 +E_coul = 26890.0203 E_long = -31698.5975 Press = 637.0729 +Volume = 10990.7460 +adapt lambda = 0.85 q1 = -0.204 q2 = 0.051 +---------------- Step 300000 ----- CPU = 1630.6406 (sec) ---------------- +TotEng = -3335.5630 KinEng = 623.3500 Temp = 288.8412 +PotEng = -3958.9130 E_bond = 2.5370 E_angle = 1.0801 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1944 +E_coul = 26970.2152 E_long = -31698.9396 Press = 353.2191 +Volume = 10896.7086 +---------------- Step 305000 ----- CPU = 1656.0793 (sec) ---------------- +TotEng = -3335.2479 KinEng = 644.4758 Temp = 298.6302 +PotEng = -3979.7237 E_bond = 1.0754 E_angle = 0.3357 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.9882 +E_coul = 26934.2341 E_long = -31696.3571 Press = 581.8700 +Volume = 10874.2820 +---------------- Step 310000 ----- CPU = 1681.8286 (sec) ---------------- +TotEng = -3274.4509 KinEng = 668.8767 Temp = 309.9368 +PotEng = -3943.3275 E_bond = 1.4554 E_angle = 2.0717 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.5319 +E_coul = 27074.3536 E_long = -31696.7402 Press = -993.1522 +Volume = 11069.2504 +---------------- Step 315000 ----- CPU = 1707.7506 (sec) ---------------- +TotEng = -3282.3011 KinEng = 648.0074 Temp = 300.2667 +PotEng = -3930.3085 E_bond = 1.4808 E_angle = 2.6866 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8813 +E_coul = 27010.6070 E_long = -31698.9642 Press = 844.8426 +Volume = 10879.9136 +---------------- Step 320000 ----- CPU = 1733.4330 (sec) ---------------- +TotEng = -3328.5856 KinEng = 672.2927 Temp = 311.5197 +PotEng = -4000.8783 E_bond = 1.4608 E_angle = 2.1121 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.2675 +E_coul = 26936.9827 E_long = -31693.7014 Press = -562.4701 +Volume = 11128.4865 +---------------- Step 325000 ----- CPU = 1760.6819 (sec) ---------------- +TotEng = -3371.5452 KinEng = 616.6547 Temp = 285.7388 +PotEng = -3988.1999 E_bond = 0.7365 E_angle = 2.0089 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.7169 +E_coul = 26922.7059 E_long = -31698.3681 Press = 916.7112 +Volume = 10774.3341 +---------------- Step 330000 ----- CPU = 1787.9128 (sec) ---------------- +TotEng = -3283.9639 KinEng = 650.8843 Temp = 301.5997 +PotEng = -3934.8482 E_bond = 1.5393 E_angle = 1.4084 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.6238 +E_coul = 27071.6480 E_long = -31699.0677 Press = -500.7883 +Volume = 10851.8453 +---------------- Step 335000 ----- CPU = 1815.2036 (sec) ---------------- +TotEng = -3281.9840 KinEng = 673.1472 Temp = 311.9157 +PotEng = -3955.1313 E_bond = 2.2844 E_angle = 1.4005 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1157 +E_coul = 26964.7785 E_long = -31698.7103 Press = 730.0574 +Volume = 10823.1911 +---------------- Step 340000 ----- CPU = 1843.5831 (sec) ---------------- +TotEng = -3294.6590 KinEng = 644.8099 Temp = 298.7850 +PotEng = -3939.4689 E_bond = 0.5630 E_angle = 1.4969 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8729 +E_coul = 26998.5115 E_long = -31694.9132 Press = 486.6661 +Volume = 11010.5061 +---------------- Step 345000 ----- CPU = 1870.9988 (sec) ---------------- +TotEng = -3304.0275 KinEng = 609.4652 Temp = 282.4074 +PotEng = -3913.4927 E_bond = 2.2801 E_angle = 0.3897 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.2526 +E_coul = 27069.8355 E_long = -31698.2507 Press = -593.1289 +Volume = 11092.0883 +---------------- Step 350000 ----- CPU = 1897.9435 (sec) ---------------- +TotEng = -3284.3654 KinEng = 646.3709 Temp = 299.5084 +PotEng = -3930.7363 E_bond = 1.6553 E_angle = 1.6133 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.9724 +E_coul = 27005.9947 E_long = -31697.9720 Press = 439.1068 +Volume = 10915.7316 +---------------- Step 355000 ----- CPU = 1925.0340 (sec) ---------------- +TotEng = -3322.7683 KinEng = 624.1406 Temp = 289.2075 +PotEng = -3946.9089 E_bond = 3.0633 E_angle = 0.8669 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.5826 +E_coul = 26968.5360 E_long = -31697.9578 Press = 452.0375 +Volume = 11116.2913 +---------------- Step 360000 ----- CPU = 1952.3902 (sec) ---------------- +TotEng = -3304.1821 KinEng = 659.1480 Temp = 305.4288 +PotEng = -3963.3300 E_bond = 0.6225 E_angle = 1.3113 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.8028 +E_coul = 27030.5659 E_long = -31696.6325 Press = -1011.8469 +Volume = 11094.6492 +---------------- Step 365000 ----- CPU = 1979.8839 (sec) ---------------- +TotEng = -3303.3692 KinEng = 649.1523 Temp = 300.7971 +PotEng = -3952.5214 E_bond = 0.6836 E_angle = 0.7706 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.9752 +E_coul = 27077.0588 E_long = -31697.0096 Press = -1653.0673 +Volume = 11164.3089 +---------------- Step 370000 ----- CPU = 2007.0864 (sec) ---------------- +TotEng = -3275.1464 KinEng = 673.1894 Temp = 311.9352 +PotEng = -3948.3358 E_bond = 1.3973 E_angle = 0.7236 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.5040 +E_coul = 26947.7092 E_long = -31695.6699 Press = 1588.8226 +Volume = 10726.1718 +---------------- Step 375000 ----- CPU = 2034.0577 (sec) ---------------- +TotEng = -3348.4805 KinEng = 642.9367 Temp = 297.9170 +PotEng = -3991.4172 E_bond = 1.1593 E_angle = 0.6505 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.0783 +E_coul = 26885.8681 E_long = -31700.1733 Press = 1195.6162 +Volume = 10939.3479 +---------------- Step 380000 ----- CPU = 2060.9968 (sec) ---------------- +TotEng = -3324.7249 KinEng = 615.8237 Temp = 285.3537 +PotEng = -3940.5486 E_bond = 1.7965 E_angle = 1.4612 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4473 +E_coul = 27012.7597 E_long = -31697.0132 Press = 214.2558 +Volume = 10965.9618 +---------------- Step 385000 ----- CPU = 2087.8943 (sec) ---------------- +TotEng = -3286.6743 KinEng = 665.4444 Temp = 308.3464 +PotEng = -3952.1187 E_bond = 0.1468 E_angle = 0.9365 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7630 +E_coul = 27027.6265 E_long = -31698.5915 Press = -218.7235 +Volume = 10835.3564 +---------------- Step 390000 ----- CPU = 2115.7772 (sec) ---------------- +TotEng = -3362.1223 KinEng = 627.3661 Temp = 290.7021 +PotEng = -3989.4885 E_bond = 2.0702 E_angle = 1.6408 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8840 +E_coul = 26977.0500 E_long = -31698.1334 Press = -452.6145 +Volume = 10841.7835 +---------------- Step 395000 ----- CPU = 2143.8416 (sec) ---------------- +TotEng = -3288.1423 KinEng = 619.8162 Temp = 287.2037 +PotEng = -3907.9585 E_bond = 2.9513 E_angle = 1.6961 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.9020 +E_coul = 27071.3756 E_long = -31692.8835 Press = -276.9063 +Volume = 10876.5522 +adapt lambda = 0.8 q1 = -0.192 q2 = 0.048 +---------------- Step 400000 ----- CPU = 2171.3986 (sec) ---------------- +TotEng = -3288.8421 KinEng = 632.7953 Temp = 293.2178 +PotEng = -3921.6374 E_bond = 1.7678 E_angle = 2.7074 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5132 +E_coul = 27028.0300 E_long = -31697.6557 Press = 566.5763 +Volume = 10873.5848 +---------------- Step 405000 ----- CPU = 2196.8010 (sec) ---------------- +TotEng = -3251.0161 KinEng = 663.4546 Temp = 307.4244 +PotEng = -3914.4707 E_bond = 1.6869 E_angle = 2.1999 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2045 +E_coul = 27005.8372 E_long = -31697.3993 Press = 635.4603 +Volume = 10986.3694 +---------------- Step 410000 ----- CPU = 2222.9975 (sec) ---------------- +TotEng = -3299.8486 KinEng = 634.6854 Temp = 294.0936 +PotEng = -3934.5340 E_bond = 2.4525 E_angle = 1.0293 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2833 +E_coul = 27000.8712 E_long = -31698.1703 Press = 462.9912 +Volume = 10874.0688 +---------------- Step 415000 ----- CPU = 2249.7601 (sec) ---------------- +TotEng = -3385.5010 KinEng = 653.8951 Temp = 302.9948 +PotEng = -4039.3961 E_bond = 2.1111 E_angle = 1.3809 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.5820 +E_coul = 26870.4688 E_long = -31697.9389 Press = 530.5427 +Volume = 10790.1018 +---------------- Step 420000 ----- CPU = 2275.5529 (sec) ---------------- +TotEng = -3287.3268 KinEng = 591.5921 Temp = 274.1255 +PotEng = -3878.9188 E_bond = 1.2701 E_angle = 2.8750 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.1782 +E_coul = 27115.4926 E_long = -31690.7348 Press = -653.4904 +Volume = 10966.6271 +---------------- Step 425000 ----- CPU = 2302.8292 (sec) ---------------- +TotEng = -3339.9478 KinEng = 655.6429 Temp = 303.8047 +PotEng = -3995.5907 E_bond = 2.9021 E_angle = 2.1322 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.2983 +E_coul = 26878.2527 E_long = -31697.1760 Press = 1134.5401 +Volume = 11059.9857 +---------------- Step 430000 ----- CPU = 2330.0130 (sec) ---------------- +TotEng = -3280.1576 KinEng = 653.2809 Temp = 302.7102 +PotEng = -3933.4385 E_bond = 1.9781 E_angle = 1.8445 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.2222 +E_coul = 26948.1454 E_long = -31696.6287 Press = 1223.9840 +Volume = 11160.5219 +---------------- Step 435000 ----- CPU = 2357.3113 (sec) ---------------- +TotEng = -3360.3202 KinEng = 599.4857 Temp = 277.7832 +PotEng = -3959.8059 E_bond = 0.8094 E_angle = 0.7501 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.0734 +E_coul = 26936.3469 E_long = -31693.7857 Press = 1115.2620 +Volume = 10840.2420 +---------------- Step 440000 ----- CPU = 2385.0585 (sec) ---------------- +TotEng = -3339.8824 KinEng = 624.4787 Temp = 289.3642 +PotEng = -3964.3611 E_bond = 2.2138 E_angle = 1.8570 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9374 +E_coul = 26995.4497 E_long = -31699.8190 Press = -249.7501 +Volume = 10831.4719 +---------------- Step 445000 ----- CPU = 2412.4829 (sec) ---------------- +TotEng = -3312.5098 KinEng = 644.1144 Temp = 298.4628 +PotEng = -3956.6243 E_bond = 0.4716 E_angle = 2.3755 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.5031 +E_coul = 26954.6908 E_long = -31697.6652 Press = 565.7730 +Volume = 11231.9263 +---------------- Step 450000 ----- CPU = 2439.9031 (sec) ---------------- +TotEng = -3334.9652 KinEng = 624.1447 Temp = 289.2094 +PotEng = -3959.1099 E_bond = 4.0196 E_angle = 1.7933 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.3827 +E_coul = 26940.4714 E_long = -31696.7769 Press = 834.1987 +Volume = 11002.1462 +---------------- Step 455000 ----- CPU = 2467.5969 (sec) ---------------- +TotEng = -3307.1391 KinEng = 638.3820 Temp = 295.8065 +PotEng = -3945.5211 E_bond = 1.3259 E_angle = 1.8303 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2376 +E_coul = 27040.4847 E_long = -31697.3996 Press = -621.8113 +Volume = 10957.5703 +---------------- Step 460000 ----- CPU = 2495.4424 (sec) ---------------- +TotEng = -3286.9814 KinEng = 649.1864 Temp = 300.8130 +PotEng = -3936.1678 E_bond = 1.6831 E_angle = 1.4027 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3033 +E_coul = 27016.6044 E_long = -31696.1613 Press = 112.2963 +Volume = 10976.9943 +---------------- Step 465000 ----- CPU = 2522.8940 (sec) ---------------- +TotEng = -3284.1320 KinEng = 662.4011 Temp = 306.9363 +PotEng = -3946.5331 E_bond = 1.0517 E_angle = 2.7278 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.2130 +E_coul = 27016.3751 E_long = -31695.9007 Press = -196.9667 +Volume = 11067.8516 +---------------- Step 470000 ----- CPU = 2550.1774 (sec) ---------------- +TotEng = -3275.9539 KinEng = 663.6593 Temp = 307.5192 +PotEng = -3939.6132 E_bond = 0.7505 E_angle = 1.2651 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.8711 +E_coul = 27019.3372 E_long = -31694.8372 Press = 35.5611 +Volume = 11125.3944 +---------------- Step 475000 ----- CPU = 2577.2363 (sec) ---------------- +TotEng = -3315.6494 KinEng = 643.2144 Temp = 298.0457 +PotEng = -3958.8638 E_bond = 1.0031 E_angle = 2.8693 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6842 +E_coul = 26959.6353 E_long = -31695.0557 Press = 265.0052 +Volume = 11170.0289 +---------------- Step 480000 ----- CPU = 2604.4049 (sec) ---------------- +TotEng = -3300.2088 KinEng = 631.9884 Temp = 292.8439 +PotEng = -3932.1972 E_bond = 1.5638 E_angle = 1.6215 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.2481 +E_coul = 27024.9747 E_long = -31697.6052 Press = 98.0408 +Volume = 10985.3784 +---------------- Step 485000 ----- CPU = 2631.6741 (sec) ---------------- +TotEng = -3293.9062 KinEng = 631.8748 Temp = 292.7913 +PotEng = -3925.7810 E_bond = 0.7339 E_angle = 1.9200 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1497 +E_coul = 27011.6106 E_long = -31695.1951 Press = 556.8139 +Volume = 10986.7206 +---------------- Step 490000 ----- CPU = 2658.8260 (sec) ---------------- +TotEng = -3304.3176 KinEng = 615.3633 Temp = 285.1404 +PotEng = -3919.6810 E_bond = 1.0880 E_angle = 2.1637 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.3809 +E_coul = 27098.8812 E_long = -31696.1947 Press = -1081.0526 +Volume = 11000.2332 +---------------- Step 495000 ----- CPU = 2686.0712 (sec) ---------------- +TotEng = -3266.9552 KinEng = 661.7746 Temp = 306.6460 +PotEng = -3928.7298 E_bond = 0.3767 E_angle = 0.9780 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 643.3273 +E_coul = 27123.2672 E_long = -31696.6790 Press = -1257.9064 +Volume = 10841.1346 +adapt lambda = 0.75 q1 = -0.18 q2 = 0.045 +---------------- Step 500000 ----- CPU = 2713.0790 (sec) ---------------- +TotEng = -3319.7016 KinEng = 662.2073 Temp = 306.8465 +PotEng = -3981.9089 E_bond = 0.5507 E_angle = 1.9305 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4053 +E_coul = 26944.6490 E_long = -31696.4444 Press = 207.0579 +Volume = 10946.0005 +---------------- Step 505000 ----- CPU = 2738.8309 (sec) ---------------- +TotEng = -3260.3033 KinEng = 679.6695 Temp = 314.9379 +PotEng = -3939.9728 E_bond = 2.4868 E_angle = 0.5106 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.1612 +E_coul = 27002.9942 E_long = -31696.1255 Press = 501.5179 +Volume = 10785.1439 +---------------- Step 510000 ----- CPU = 2765.3059 (sec) ---------------- +TotEng = -3287.2293 KinEng = 660.7313 Temp = 306.1625 +PotEng = -3947.9606 E_bond = 0.9769 E_angle = 1.3043 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9271 +E_coul = 27015.5195 E_long = -31697.6884 Press = 324.7076 +Volume = 10696.6079 +---------------- Step 515000 ----- CPU = 2791.1283 (sec) ---------------- +TotEng = -3331.8478 KinEng = 676.2530 Temp = 313.3548 +PotEng = -4008.1008 E_bond = 2.0756 E_angle = 1.8035 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0214 +E_coul = 26935.0844 E_long = -31697.0857 Press = -37.1603 +Volume = 10885.1045 +---------------- Step 520000 ----- CPU = 2817.0201 (sec) ---------------- +TotEng = -3300.1154 KinEng = 660.9023 Temp = 306.2418 +PotEng = -3961.0177 E_bond = 1.2646 E_angle = 1.0446 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5368 +E_coul = 26954.3742 E_long = -31697.2380 Press = 430.1479 +Volume = 11080.0478 +---------------- Step 525000 ----- CPU = 2844.8141 (sec) ---------------- +TotEng = -3330.6155 KinEng = 640.1286 Temp = 296.6159 +PotEng = -3970.7442 E_bond = 0.8661 E_angle = 2.1870 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.8676 +E_coul = 26980.8170 E_long = -31697.4819 Press = -337.1684 +Volume = 11130.2111 +---------------- Step 530000 ----- CPU = 2872.5555 (sec) ---------------- +TotEng = -3286.4935 KinEng = 664.7684 Temp = 308.0332 +PotEng = -3951.2619 E_bond = 0.5712 E_angle = 1.2135 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0906 +E_coul = 26974.3880 E_long = -31695.5251 Press = 497.9143 +Volume = 11091.8396 +---------------- Step 535000 ----- CPU = 2899.8602 (sec) ---------------- +TotEng = -3283.7682 KinEng = 658.5636 Temp = 305.1581 +PotEng = -3942.3318 E_bond = 1.8519 E_angle = 2.0985 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5664 +E_coul = 27061.6751 E_long = -31699.5237 Press = -1001.2357 +Volume = 11006.3734 +---------------- Step 540000 ----- CPU = 2927.0656 (sec) ---------------- +TotEng = -3311.3096 KinEng = 677.0431 Temp = 313.7209 +PotEng = -3988.3527 E_bond = 1.2073 E_angle = 3.4420 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9881 +E_coul = 26971.7891 E_long = -31697.7791 Press = -447.8375 +Volume = 11071.8107 +---------------- Step 545000 ----- CPU = 2954.6826 (sec) ---------------- +TotEng = -3353.7934 KinEng = 615.3086 Temp = 285.1150 +PotEng = -3969.1020 E_bond = 1.5301 E_angle = 1.1897 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5437 +E_coul = 27016.5140 E_long = -31698.8795 Press = -826.3433 +Volume = 10909.8948 +---------------- Step 550000 ----- CPU = 2982.1374 (sec) ---------------- +TotEng = -3251.4687 KinEng = 663.1567 Temp = 307.2864 +PotEng = -3914.6254 E_bond = 1.0660 E_angle = 2.3139 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0021 +E_coul = 27039.1944 E_long = -31698.2018 Press = 310.7260 +Volume = 10970.9199 +---------------- Step 555000 ----- CPU = 3009.4498 (sec) ---------------- +TotEng = -3277.7880 KinEng = 671.9088 Temp = 311.3418 +PotEng = -3949.6968 E_bond = 1.8000 E_angle = 1.7733 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.5882 +E_coul = 26972.7890 E_long = -31692.6473 Press = 1278.0270 +Volume = 10782.3895 +---------------- Step 560000 ----- CPU = 3036.8619 (sec) ---------------- +TotEng = -3337.6602 KinEng = 621.0388 Temp = 287.7702 +PotEng = -3958.6990 E_bond = 0.1542 E_angle = 1.2319 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.0583 +E_coul = 26978.6809 E_long = -31695.8244 Press = -58.1022 +Volume = 11167.0071 +---------------- Step 565000 ----- CPU = 3064.8655 (sec) ---------------- +TotEng = -3320.8713 KinEng = 639.5843 Temp = 296.3636 +PotEng = -3960.4556 E_bond = 1.5682 E_angle = 1.5760 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0540 +E_coul = 26962.0989 E_long = -31698.7527 Press = 354.7496 +Volume = 10991.5456 +---------------- Step 570000 ----- CPU = 3092.2552 (sec) ---------------- +TotEng = -3283.5884 KinEng = 669.4225 Temp = 310.1898 +PotEng = -3953.0109 E_bond = 0.9776 E_angle = 0.5726 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0253 +E_coul = 26992.6480 E_long = -31698.2344 Press = 213.1690 +Volume = 11011.4297 +---------------- Step 575000 ----- CPU = 3120.0002 (sec) ---------------- +TotEng = -3282.6866 KinEng = 642.7868 Temp = 297.8476 +PotEng = -3925.4735 E_bond = 0.8055 E_angle = 3.8914 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3415 +E_coul = 27013.4399 E_long = -31696.9517 Press = 387.8683 +Volume = 10996.1508 +---------------- Step 580000 ----- CPU = 3147.9186 (sec) ---------------- +TotEng = -3306.5688 KinEng = 624.7193 Temp = 289.4757 +PotEng = -3931.2881 E_bond = 0.8176 E_angle = 2.0363 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2757 +E_coul = 27050.5309 E_long = -31699.9486 Press = -361.0969 +Volume = 11202.7077 +---------------- Step 585000 ----- CPU = 3175.3927 (sec) ---------------- +TotEng = -3259.3174 KinEng = 669.9141 Temp = 310.4175 +PotEng = -3929.2315 E_bond = 0.7810 E_angle = 2.2160 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8412 +E_coul = 27066.8772 E_long = -31693.9470 Press = -740.0161 +Volume = 11070.6616 +---------------- Step 590000 ----- CPU = 3202.7119 (sec) ---------------- +TotEng = -3293.9750 KinEng = 645.6611 Temp = 299.1795 +PotEng = -3939.6361 E_bond = 1.6028 E_angle = 0.5910 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0970 +E_coul = 26974.4425 E_long = -31695.3694 Press = 630.8082 +Volume = 10933.9243 +---------------- Step 595000 ----- CPU = 3230.0867 (sec) ---------------- +TotEng = -3280.9159 KinEng = 639.0575 Temp = 296.1195 +PotEng = -3919.9734 E_bond = 1.7545 E_angle = 1.4886 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3494 +E_coul = 27018.6068 E_long = -31696.1726 Press = 74.1736 +Volume = 11077.7513 +adapt lambda = 0.7 q1 = -0.168 q2 = 0.042 +---------------- Step 600000 ----- CPU = 3257.5516 (sec) ---------------- +TotEng = -3286.7557 KinEng = 673.5752 Temp = 312.1140 +PotEng = -3960.3309 E_bond = 0.8551 E_angle = 1.5229 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.7113 +E_coul = 26928.3190 E_long = -31696.7391 Press = 1286.1393 +Volume = 10980.9960 +---------------- Step 605000 ----- CPU = 3283.4868 (sec) ---------------- +TotEng = -3283.7584 KinEng = 653.8057 Temp = 302.9534 +PotEng = -3937.5641 E_bond = 0.9593 E_angle = 1.3464 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1544 +E_coul = 27000.6133 E_long = -31695.6376 Press = 421.5802 +Volume = 10840.7329 +---------------- Step 610000 ----- CPU = 3308.9074 (sec) ---------------- +TotEng = -3366.7656 KinEng = 632.3441 Temp = 293.0088 +PotEng = -3999.1097 E_bond = 1.5934 E_angle = 1.2498 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5897 +E_coul = 26932.6108 E_long = -31694.1534 Press = 70.0111 +Volume = 10891.6713 +---------------- Step 615000 ----- CPU = 3335.0049 (sec) ---------------- +TotEng = -3323.1866 KinEng = 667.8655 Temp = 309.4683 +PotEng = -3991.0521 E_bond = 0.8031 E_angle = 1.9722 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.3085 +E_coul = 26991.8036 E_long = -31698.9394 Press = -765.6580 +Volume = 11008.5002 +---------------- Step 620000 ----- CPU = 3361.2946 (sec) ---------------- +TotEng = -3282.1232 KinEng = 637.8671 Temp = 295.5680 +PotEng = -3919.9904 E_bond = 2.0027 E_angle = 1.6630 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.6596 +E_coul = 27033.9645 E_long = -31697.2801 Press = 779.6495 +Volume = 10593.4508 +---------------- Step 625000 ----- CPU = 3388.6103 (sec) ---------------- +TotEng = -3336.3780 KinEng = 645.9420 Temp = 299.3096 +PotEng = -3982.3200 E_bond = 1.2579 E_angle = 0.8999 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1157 +E_coul = 26957.1922 E_long = -31696.7856 Press = 65.8139 +Volume = 10998.0327 +---------------- Step 630000 ----- CPU = 3415.8808 (sec) ---------------- +TotEng = -3280.5945 KinEng = 631.6570 Temp = 292.6904 +PotEng = -3912.2515 E_bond = 0.3270 E_angle = 1.6595 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9825 +E_coul = 27052.0286 E_long = -31695.2492 Press = -212.1891 +Volume = 11097.7487 +---------------- Step 635000 ----- CPU = 3443.0643 (sec) ---------------- +TotEng = -3314.5326 KinEng = 655.5008 Temp = 303.7388 +PotEng = -3970.0334 E_bond = 0.6726 E_angle = 1.7240 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 658.2658 +E_coul = 27067.1854 E_long = -31697.8811 Press = -1715.1464 +Volume = 10945.8249 +---------------- Step 640000 ----- CPU = 3470.6671 (sec) ---------------- +TotEng = -3319.7689 KinEng = 626.8453 Temp = 290.4608 +PotEng = -3946.6142 E_bond = 1.3442 E_angle = 1.9096 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2298 +E_coul = 26980.5607 E_long = -31696.6585 Press = 497.3238 +Volume = 11112.7744 +---------------- Step 645000 ----- CPU = 3498.0026 (sec) ---------------- +TotEng = -3271.5131 KinEng = 676.6897 Temp = 313.5571 +PotEng = -3948.2027 E_bond = 1.7611 E_angle = 0.7674 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5932 +E_coul = 26993.3967 E_long = -31692.7211 Press = 303.2085 +Volume = 10907.6033 +---------------- Step 650000 ----- CPU = 3525.6279 (sec) ---------------- +TotEng = -3352.0976 KinEng = 632.3797 Temp = 293.0253 +PotEng = -3984.4773 E_bond = 2.3127 E_angle = 2.0833 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.0669 +E_coul = 26993.7226 E_long = -31697.6629 Press = -986.8835 +Volume = 11145.3920 +---------------- Step 655000 ----- CPU = 3553.0480 (sec) ---------------- +TotEng = -3317.3159 KinEng = 673.3862 Temp = 312.0264 +PotEng = -3990.7021 E_bond = 0.3322 E_angle = 2.3344 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.7337 +E_coul = 26917.7234 E_long = -31694.8258 Press = 106.4784 +Volume = 11246.8534 +---------------- Step 660000 ----- CPU = 3580.5545 (sec) ---------------- +TotEng = -3358.6356 KinEng = 612.2230 Temp = 283.6853 +PotEng = -3970.8586 E_bond = 2.0466 E_angle = 3.3559 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7563 +E_coul = 26963.7833 E_long = -31697.8008 Press = -239.1874 +Volume = 11125.2455 +---------------- Step 665000 ----- CPU = 3607.5422 (sec) ---------------- +TotEng = -3281.1286 KinEng = 665.6609 Temp = 308.4467 +PotEng = -3946.7895 E_bond = 1.3869 E_angle = 3.3384 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2274 +E_coul = 27024.6577 E_long = -31694.3998 Press = -482.2415 +Volume = 11013.3465 +---------------- Step 670000 ----- CPU = 3634.4827 (sec) ---------------- +TotEng = -3295.0012 KinEng = 628.4329 Temp = 291.1964 +PotEng = -3923.4341 E_bond = 1.0698 E_angle = 2.0100 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2812 +E_coul = 27040.6610 E_long = -31695.4561 Press = -380.7799 +Volume = 11169.1631 +---------------- Step 675000 ----- CPU = 3662.6365 (sec) ---------------- +TotEng = -3276.3480 KinEng = 663.2477 Temp = 307.3286 +PotEng = -3939.5958 E_bond = 0.8179 E_angle = 1.6618 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4019 +E_coul = 26984.1332 E_long = -31698.6106 Press = 642.5822 +Volume = 11009.7430 +---------------- Step 680000 ----- CPU = 3690.2744 (sec) ---------------- +TotEng = -3298.0899 KinEng = 622.0408 Temp = 288.2345 +PotEng = -3920.1307 E_bond = 1.7797 E_angle = 2.3703 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.7714 +E_coul = 27072.8336 E_long = -31695.8857 Press = -420.0144 +Volume = 10950.2352 +---------------- Step 685000 ----- CPU = 3717.6477 (sec) ---------------- +TotEng = -3268.4644 KinEng = 642.6689 Temp = 297.7930 +PotEng = -3911.1333 E_bond = 1.2132 E_angle = 0.7133 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2296 +E_coul = 27014.8411 E_long = -31697.1304 Press = 808.3071 +Volume = 10956.6940 +---------------- Step 690000 ----- CPU = 3744.9199 (sec) ---------------- +TotEng = -3330.4430 KinEng = 658.4575 Temp = 305.1089 +PotEng = -3988.9005 E_bond = 0.9855 E_angle = 3.3230 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4416 +E_coul = 26912.3387 E_long = -31697.9892 Press = 326.9942 +Volume = 11264.0041 +---------------- Step 695000 ----- CPU = 3772.2522 (sec) ---------------- +TotEng = -3325.3946 KinEng = 651.2336 Temp = 301.7616 +PotEng = -3976.6283 E_bond = 2.3379 E_angle = 1.3880 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.5773 +E_coul = 26919.2253 E_long = -31698.1568 Press = 556.8012 +Volume = 11054.3589 +adapt lambda = 0.65 q1 = -0.156 q2 = 0.039 +---------------- Step 700000 ----- CPU = 3799.9698 (sec) ---------------- +TotEng = -3288.5793 KinEng = 635.8093 Temp = 294.6144 +PotEng = -3924.3886 E_bond = 0.5552 E_angle = 4.9859 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.6903 +E_coul = 27018.8816 E_long = -31696.5016 Press = 71.5096 +Volume = 11052.1157 +---------------- Step 705000 ----- CPU = 3825.4573 (sec) ---------------- +TotEng = -3344.1917 KinEng = 649.2507 Temp = 300.8427 +PotEng = -3993.4424 E_bond = 1.6624 E_angle = 3.0223 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.9483 +E_coul = 26887.4809 E_long = -31695.5563 Press = 779.9936 +Volume = 11014.2710 +---------------- Step 710000 ----- CPU = 3851.4950 (sec) ---------------- +TotEng = -3269.6560 KinEng = 650.9614 Temp = 301.6354 +PotEng = -3920.6174 E_bond = 0.5061 E_angle = 2.4603 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7124 +E_coul = 27065.2091 E_long = -31693.5054 Press = -327.4397 +Volume = 10781.9768 +---------------- Step 715000 ----- CPU = 3877.7027 (sec) ---------------- +TotEng = -3288.5112 KinEng = 660.8912 Temp = 306.2366 +PotEng = -3949.4024 E_bond = 0.4205 E_angle = 2.6574 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.6219 +E_coul = 27028.0560 E_long = -31696.1582 Press = -775.7687 +Volume = 11339.3919 +---------------- Step 720000 ----- CPU = 3903.5553 (sec) ---------------- +TotEng = -3341.2437 KinEng = 658.8628 Temp = 305.2967 +PotEng = -4000.1066 E_bond = 1.7683 E_angle = 2.4952 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2992 +E_coul = 26932.1676 E_long = -31694.8368 Press = -161.0121 +Volume = 10962.8407 +---------------- Step 725000 ----- CPU = 3930.7256 (sec) ---------------- +TotEng = -3311.6543 KinEng = 628.7296 Temp = 291.3339 +PotEng = -3940.3839 E_bond = 1.8277 E_angle = 1.5407 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1159 +E_coul = 26995.6372 E_long = -31695.5054 Press = 229.3290 +Volume = 11162.7128 +---------------- Step 730000 ----- CPU = 3958.7239 (sec) ---------------- +TotEng = -3338.2434 KinEng = 634.0390 Temp = 293.7941 +PotEng = -3972.2824 E_bond = 0.7059 E_angle = 3.7185 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.0949 +E_coul = 26996.5515 E_long = -31696.3532 Press = -709.8180 +Volume = 11037.0003 +---------------- Step 735000 ----- CPU = 3986.0359 (sec) ---------------- +TotEng = -3289.6210 KinEng = 672.1766 Temp = 311.4659 +PotEng = -3961.7976 E_bond = 1.2229 E_angle = 2.9072 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5196 +E_coul = 26965.8978 E_long = -31696.3451 Press = 407.4248 +Volume = 10913.0841 +---------------- Step 740000 ----- CPU = 4013.4834 (sec) ---------------- +TotEng = -3313.7001 KinEng = 639.5373 Temp = 296.3419 +PotEng = -3953.2374 E_bond = 3.1088 E_angle = 1.9351 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2480 +E_coul = 26980.1792 E_long = -31696.7085 Press = 401.3674 +Volume = 10968.0286 +---------------- Step 745000 ----- CPU = 4040.8006 (sec) ---------------- +TotEng = -3280.4813 KinEng = 655.6999 Temp = 303.8311 +PotEng = -3936.1812 E_bond = 2.1691 E_angle = 1.7080 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7674 +E_coul = 26989.9009 E_long = -31692.7266 Press = 517.1966 +Volume = 10913.6924 +---------------- Step 750000 ----- CPU = 4068.2321 (sec) ---------------- +TotEng = -3352.7051 KinEng = 635.8785 Temp = 294.6465 +PotEng = -3988.5836 E_bond = 2.0759 E_angle = 3.6742 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.6886 +E_coul = 26891.9003 E_long = -31696.9227 Press = 950.4682 +Volume = 11004.4252 +---------------- Step 755000 ----- CPU = 4096.4055 (sec) ---------------- +TotEng = -3306.2564 KinEng = 666.7237 Temp = 308.9392 +PotEng = -3972.9801 E_bond = 2.1891 E_angle = 2.1114 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.7083 +E_coul = 26950.4019 E_long = -31694.3908 Press = 1057.5569 +Volume = 10654.0804 +---------------- Step 760000 ----- CPU = 4124.3585 (sec) ---------------- +TotEng = -3337.0546 KinEng = 655.8825 Temp = 303.9157 +PotEng = -3992.9371 E_bond = 1.3200 E_angle = 1.3829 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5964 +E_coul = 26993.8781 E_long = -31694.1145 Press = -857.1421 +Volume = 10834.6402 +---------------- Step 765000 ----- CPU = 4151.7020 (sec) ---------------- +TotEng = -3400.1961 KinEng = 604.5937 Temp = 280.1501 +PotEng = -4004.7898 E_bond = 0.3957 E_angle = 1.6042 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.2570 +E_coul = 26891.1516 E_long = -31696.1984 Press = 641.8381 +Volume = 10857.5803 +---------------- Step 770000 ----- CPU = 4179.2232 (sec) ---------------- +TotEng = -3350.8602 KinEng = 617.3569 Temp = 286.0641 +PotEng = -3968.2171 E_bond = 1.2583 E_angle = 1.2214 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4811 +E_coul = 26968.9555 E_long = -31694.1334 Press = 297.4269 +Volume = 10856.9968 +---------------- Step 775000 ----- CPU = 4207.1601 (sec) ---------------- +TotEng = -3361.0646 KinEng = 624.2634 Temp = 289.2644 +PotEng = -3985.3280 E_bond = 1.3450 E_angle = 2.2580 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4128 +E_coul = 26956.4562 E_long = -31696.8000 Press = -3.7759 +Volume = 10901.2024 +---------------- Step 780000 ----- CPU = 4234.9411 (sec) ---------------- +TotEng = -3374.2917 KinEng = 606.1081 Temp = 280.8518 +PotEng = -3980.3998 E_bond = 2.4530 E_angle = 0.5237 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8216 +E_coul = 26957.5402 E_long = -31694.7383 Press = 265.2023 +Volume = 10862.5987 +---------------- Step 785000 ----- CPU = 4262.7893 (sec) ---------------- +TotEng = -3358.1140 KinEng = 614.2647 Temp = 284.6313 +PotEng = -3972.3787 E_bond = 0.1975 E_angle = 1.2500 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.1718 +E_coul = 26913.2141 E_long = -31699.2121 Press = 933.9179 +Volume = 11203.1131 +---------------- Step 790000 ----- CPU = 4289.8632 (sec) ---------------- +TotEng = -3258.5200 KinEng = 664.5478 Temp = 307.9309 +PotEng = -3923.0678 E_bond = 0.4689 E_angle = 1.3421 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.1048 +E_coul = 27019.2802 E_long = -31695.2638 Press = 148.3227 +Volume = 11158.1035 +---------------- Step 795000 ----- CPU = 4317.3108 (sec) ---------------- +TotEng = -3281.0787 KinEng = 676.5769 Temp = 313.5049 +PotEng = -3957.6556 E_bond = 0.3541 E_angle = 1.7465 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7517 +E_coul = 27018.3164 E_long = -31694.8243 Press = -861.2890 +Volume = 11145.1045 +adapt lambda = 0.6 q1 = -0.144 q2 = 0.036 +---------------- Step 800000 ----- CPU = 4345.0384 (sec) ---------------- +TotEng = -3336.2824 KinEng = 643.2815 Temp = 298.0768 +PotEng = -3979.5639 E_bond = 1.2605 E_angle = 1.6899 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3939 +E_coul = 26951.2911 E_long = -31696.1994 Press = 502.7766 +Volume = 10811.0653 +---------------- Step 805000 ----- CPU = 4371.1398 (sec) ---------------- +TotEng = -3300.1895 KinEng = 672.6202 Temp = 311.6715 +PotEng = -3972.8097 E_bond = 0.9570 E_angle = 1.3213 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.9901 +E_coul = 26941.8238 E_long = -31694.9018 Press = 549.6916 +Volume = 11008.3494 +---------------- Step 810000 ----- CPU = 4396.4437 (sec) ---------------- +TotEng = -3299.7519 KinEng = 665.7491 Temp = 308.4876 +PotEng = -3965.5010 E_bond = 1.0042 E_angle = 1.7856 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4246 +E_coul = 26972.2428 E_long = -31695.9581 Press = 91.6614 +Volume = 11053.3374 +---------------- Step 815000 ----- CPU = 4421.5488 (sec) ---------------- +TotEng = -3293.5422 KinEng = 662.9807 Temp = 307.2048 +PotEng = -3956.5229 E_bond = 1.9925 E_angle = 1.6531 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6662 +E_coul = 27001.5071 E_long = -31696.3418 Press = -595.9048 +Volume = 11215.8040 +---------------- Step 820000 ----- CPU = 4447.1064 (sec) ---------------- +TotEng = -3233.1271 KinEng = 681.2027 Temp = 315.6483 +PotEng = -3914.3298 E_bond = 0.7782 E_angle = 2.0051 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7468 +E_coul = 27059.2001 E_long = -31694.0600 Press = -146.3384 +Volume = 10889.4404 +---------------- Step 825000 ----- CPU = 4475.3283 (sec) ---------------- +TotEng = -3260.3312 KinEng = 662.8299 Temp = 307.1350 +PotEng = -3923.1612 E_bond = 0.7682 E_angle = 1.9354 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.5658 +E_coul = 27046.7824 E_long = -31695.2129 Press = 161.3802 +Volume = 10800.3475 +---------------- Step 830000 ----- CPU = 4502.6951 (sec) ---------------- +TotEng = -3307.4545 KinEng = 638.6755 Temp = 295.9425 +PotEng = -3946.1300 E_bond = 0.8319 E_angle = 1.6169 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9757 +E_coul = 27000.4327 E_long = -31695.9871 Press = -238.7388 +Volume = 11104.3415 +---------------- Step 835000 ----- CPU = 4530.2172 (sec) ---------------- +TotEng = -3336.5643 KinEng = 642.1350 Temp = 297.5455 +PotEng = -3978.6993 E_bond = 0.3253 E_angle = 1.2003 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7111 +E_coul = 26917.8657 E_long = -31694.8018 Press = 1182.8943 +Volume = 10791.7495 +---------------- Step 840000 ----- CPU = 4558.0869 (sec) ---------------- +TotEng = -3327.6869 KinEng = 619.5112 Temp = 287.0624 +PotEng = -3947.1981 E_bond = 1.2011 E_angle = 1.9038 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.5719 +E_coul = 27026.8654 E_long = -31693.7403 Press = -751.9425 +Volume = 11095.8942 +---------------- Step 845000 ----- CPU = 4585.6327 (sec) ---------------- +TotEng = -3337.3124 KinEng = 643.0616 Temp = 297.9749 +PotEng = -3980.3740 E_bond = 1.6343 E_angle = 2.2284 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0550 +E_coul = 26963.4720 E_long = -31694.7637 Press = 141.4922 +Volume = 10688.1094 +---------------- Step 850000 ----- CPU = 4613.1314 (sec) ---------------- +TotEng = -3276.4025 KinEng = 647.3447 Temp = 299.9596 +PotEng = -3923.7472 E_bond = 0.3566 E_angle = 1.7346 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.1900 +E_coul = 27052.3778 E_long = -31693.4063 Press = -490.7275 +Volume = 11153.1257 +---------------- Step 855000 ----- CPU = 4641.0584 (sec) ---------------- +TotEng = -3340.3328 KinEng = 631.4017 Temp = 292.5721 +PotEng = -3971.7345 E_bond = 0.9481 E_angle = 2.8112 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.3134 +E_coul = 26995.2121 E_long = -31695.0193 Press = -644.9582 +Volume = 11078.5991 +---------------- Step 860000 ----- CPU = 4669.2265 (sec) ---------------- +TotEng = -3356.8111 KinEng = 604.3476 Temp = 280.0360 +PotEng = -3961.1586 E_bond = 0.8874 E_angle = 2.2071 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3946 +E_coul = 27018.5057 E_long = -31699.1534 Press = -518.2708 +Volume = 10847.6844 +---------------- Step 865000 ----- CPU = 4696.8535 (sec) ---------------- +TotEng = -3336.2457 KinEng = 641.8125 Temp = 297.3961 +PotEng = -3978.0582 E_bond = 0.5182 E_angle = 2.4374 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2924 +E_coul = 26938.7115 E_long = -31695.0176 Press = 691.2574 +Volume = 10864.8508 +---------------- Step 870000 ----- CPU = 4724.2122 (sec) ---------------- +TotEng = -3287.6912 KinEng = 655.5411 Temp = 303.7575 +PotEng = -3943.2324 E_bond = 1.2653 E_angle = 2.2389 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8111 +E_coul = 26983.7331 E_long = -31696.2808 Press = 602.2266 +Volume = 10952.3684 +---------------- Step 875000 ----- CPU = 4751.8166 (sec) ---------------- +TotEng = -3302.6988 KinEng = 634.6543 Temp = 294.0792 +PotEng = -3937.3531 E_bond = 1.1109 E_angle = 1.9110 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9282 +E_coul = 27020.6188 E_long = -31693.9219 Press = -483.3578 +Volume = 11119.6363 +---------------- Step 880000 ----- CPU = 4779.5497 (sec) ---------------- +TotEng = -3301.8949 KinEng = 646.5954 Temp = 299.6124 +PotEng = -3948.4903 E_bond = 1.0064 E_angle = 0.6885 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.0609 +E_coul = 27018.4285 E_long = -31697.6746 Press = -140.7106 +Volume = 10964.6585 +---------------- Step 885000 ----- CPU = 4807.2673 (sec) ---------------- +TotEng = -3331.2164 KinEng = 639.9109 Temp = 296.5150 +PotEng = -3971.1274 E_bond = 0.2985 E_angle = 1.9349 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4527 +E_coul = 26952.0329 E_long = -31692.8464 Press = 186.7991 +Volume = 11106.7627 +---------------- Step 890000 ----- CPU = 4834.9897 (sec) ---------------- +TotEng = -3266.5429 KinEng = 673.0280 Temp = 311.8604 +PotEng = -3939.5709 E_bond = 0.8094 E_angle = 0.5100 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.4430 +E_coul = 27071.3907 E_long = -31694.7239 Press = -1261.4741 +Volume = 10981.3405 +---------------- Step 895000 ----- CPU = 4863.1078 (sec) ---------------- +TotEng = -3226.5789 KinEng = 701.4012 Temp = 325.0077 +PotEng = -3927.9802 E_bond = 0.6393 E_angle = 2.4529 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4506 +E_coul = 26971.2703 E_long = -31694.7933 Press = 1386.0314 +Volume = 10977.0769 +adapt lambda = 0.55 q1 = -0.132 q2 = 0.033 +---------------- Step 900000 ----- CPU = 4890.7673 (sec) ---------------- +TotEng = -3312.1936 KinEng = 626.0833 Temp = 290.1077 +PotEng = -3938.2769 E_bond = 1.0771 E_angle = 1.2333 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6329 +E_coul = 27006.8881 E_long = -31693.1084 Press = 235.4017 +Volume = 10879.3495 +---------------- Step 905000 ----- CPU = 4916.7764 (sec) ---------------- +TotEng = -3269.5724 KinEng = 647.4385 Temp = 300.0031 +PotEng = -3917.0109 E_bond = 0.3909 E_angle = 1.2848 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.3629 +E_coul = 27018.1343 E_long = -31696.1838 Press = 835.7695 +Volume = 10836.0582 +---------------- Step 910000 ----- CPU = 4942.7826 (sec) ---------------- +TotEng = -3259.7098 KinEng = 619.8806 Temp = 287.2336 +PotEng = -3879.5904 E_bond = 1.1693 E_angle = 0.9127 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.7481 +E_coul = 27105.0203 E_long = -31694.4408 Press = -267.7404 +Volume = 10986.2906 +---------------- Step 915000 ----- CPU = 4968.8374 (sec) ---------------- +TotEng = -3341.9220 KinEng = 658.8574 Temp = 305.2942 +PotEng = -4000.7794 E_bond = 1.4726 E_angle = 0.8096 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7065 +E_coul = 26903.0517 E_long = -31691.8198 Press = 687.5198 +Volume = 10886.2840 +---------------- Step 920000 ----- CPU = 4994.7148 (sec) ---------------- +TotEng = -3314.5066 KinEng = 656.7345 Temp = 304.3105 +PotEng = -3971.2411 E_bond = 0.6578 E_angle = 1.4449 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.6482 +E_coul = 26945.6965 E_long = -31694.6885 Press = 630.1847 +Volume = 10869.9866 +---------------- Step 925000 ----- CPU = 5022.3581 (sec) ---------------- +TotEng = -3288.4747 KinEng = 665.8206 Temp = 308.5207 +PotEng = -3954.2953 E_bond = 1.0554 E_angle = 0.7692 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.8217 +E_coul = 27029.4972 E_long = -31697.4388 Press = -809.0469 +Volume = 11120.1189 +---------------- Step 930000 ----- CPU = 5049.7078 (sec) ---------------- +TotEng = -3352.6639 KinEng = 627.0933 Temp = 290.5757 +PotEng = -3979.7572 E_bond = 0.4325 E_angle = 0.4331 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.8530 +E_coul = 26925.6212 E_long = -31694.0970 Press = 863.2074 +Volume = 10927.3009 +---------------- Step 935000 ----- CPU = 5077.2422 (sec) ---------------- +TotEng = -3280.7395 KinEng = 679.4103 Temp = 314.8178 +PotEng = -3960.1499 E_bond = 1.1599 E_angle = 0.6663 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7681 +E_coul = 26977.6971 E_long = -31694.4413 Press = 161.1885 +Volume = 11115.0598 +---------------- Step 940000 ----- CPU = 5104.4391 (sec) ---------------- +TotEng = -3300.4970 KinEng = 630.9986 Temp = 292.3853 +PotEng = -3931.4956 E_bond = 0.8688 E_angle = 1.1137 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7836 +E_coul = 27033.2681 E_long = -31693.5298 Press = -475.6142 +Volume = 11062.6843 +---------------- Step 945000 ----- CPU = 5131.4314 (sec) ---------------- +TotEng = -3346.5608 KinEng = 616.6969 Temp = 285.7583 +PotEng = -3963.2577 E_bond = 0.3448 E_angle = 1.9115 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.3150 +E_coul = 26936.1655 E_long = -31698.9945 Press = 597.9085 +Volume = 11114.3826 +---------------- Step 950000 ----- CPU = 5159.3263 (sec) ---------------- +TotEng = -3313.8562 KinEng = 685.1862 Temp = 317.4942 +PotEng = -3999.0424 E_bond = 0.6345 E_angle = 1.1502 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1055 +E_coul = 26974.9467 E_long = -31693.8792 Press = -1194.5242 +Volume = 11191.3655 +---------------- Step 955000 ----- CPU = 5187.3048 (sec) ---------------- +TotEng = -3329.6028 KinEng = 646.1704 Temp = 299.4154 +PotEng = -3975.7732 E_bond = 0.6317 E_angle = 0.9622 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9271 +E_coul = 26972.4705 E_long = -31695.7647 Press = -269.3523 +Volume = 11128.2312 +---------------- Step 960000 ----- CPU = 5215.0641 (sec) ---------------- +TotEng = -3289.4357 KinEng = 647.6506 Temp = 300.1013 +PotEng = -3937.0863 E_bond = 0.7613 E_angle = 0.8934 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.8564 +E_coul = 27033.0068 E_long = -31696.6042 Press = 234.6366 +Volume = 10878.8053 +---------------- Step 965000 ----- CPU = 5242.5417 (sec) ---------------- +TotEng = -3288.1023 KinEng = 629.7627 Temp = 291.8126 +PotEng = -3917.8651 E_bond = 0.8472 E_angle = 0.6794 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.8736 +E_coul = 27064.8380 E_long = -31696.1033 Press = -141.6922 +Volume = 10926.9460 +---------------- Step 970000 ----- CPU = 5270.5338 (sec) ---------------- +TotEng = -3310.9365 KinEng = 650.0001 Temp = 301.1900 +PotEng = -3960.9366 E_bond = 0.9977 E_angle = 1.7178 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.4173 +E_coul = 27024.0667 E_long = -31695.1362 Press = -563.1140 +Volume = 10769.4456 +---------------- Step 975000 ----- CPU = 5298.9352 (sec) ---------------- +TotEng = -3324.1423 KinEng = 658.3141 Temp = 305.0424 +PotEng = -3982.4564 E_bond = 0.9179 E_angle = 1.8462 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1133 +E_coul = 26974.0436 E_long = -31694.3775 Press = -637.7186 +Volume = 11228.7596 +---------------- Step 980000 ----- CPU = 5326.6612 (sec) ---------------- +TotEng = -3234.6135 KinEng = 674.2102 Temp = 312.4082 +PotEng = -3908.8237 E_bond = 0.3346 E_angle = 1.3397 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4657 +E_coul = 27017.1859 E_long = -31693.1495 Press = 508.7792 +Volume = 11287.9131 +---------------- Step 985000 ----- CPU = 5354.0329 (sec) ---------------- +TotEng = -3281.0871 KinEng = 652.8081 Temp = 302.4912 +PotEng = -3933.8952 E_bond = 0.8022 E_angle = 0.5516 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1461 +E_coul = 27015.7604 E_long = -31695.1556 Press = 497.8163 +Volume = 10855.7510 +---------------- Step 990000 ----- CPU = 5381.4068 (sec) ---------------- +TotEng = -3305.9913 KinEng = 641.3567 Temp = 297.1849 +PotEng = -3947.3480 E_bond = 0.0960 E_angle = 1.2520 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.8477 +E_coul = 27026.9163 E_long = -31692.4600 Press = -1001.2136 +Volume = 11204.4359 +---------------- Step 995000 ----- CPU = 5409.6921 (sec) ---------------- +TotEng = -3273.5222 KinEng = 683.8635 Temp = 316.8812 +PotEng = -3957.3857 E_bond = 0.2469 E_angle = 1.6182 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.2079 +E_coul = 27046.9720 E_long = -31695.4306 Press = -895.9458 +Volume = 10866.9412 +adapt lambda = 0.5 q1 = -0.12 q2 = 0.03 +---------------- Step 1000000 ----- CPU = 5437.4936 (sec) ---------------- +TotEng = -3296.2655 KinEng = 638.8819 Temp = 296.0382 +PotEng = -3935.1473 E_bond = 1.1933 E_angle = 1.1625 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6961 +E_coul = 27041.9430 E_long = -31696.1423 Press = -132.6999 +Volume = 10887.9241 +---------------- Step 1005000 ----- CPU = 5464.2741 (sec) ---------------- +TotEng = -3274.9529 KinEng = 650.8662 Temp = 301.5913 +PotEng = -3925.8191 E_bond = 0.4248 E_angle = 2.1567 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1438 +E_coul = 27048.2309 E_long = -31695.7752 Press = 0.4108 +Volume = 10802.5240 +---------------- Step 1010000 ----- CPU = 5490.3326 (sec) ---------------- +TotEng = -3304.3721 KinEng = 640.2677 Temp = 296.6803 +PotEng = -3944.6399 E_bond = 0.8315 E_angle = 2.9513 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4652 +E_coul = 27005.7119 E_long = -31695.5997 Press = -64.4707 +Volume = 11196.5312 +---------------- Step 1015000 ----- CPU = 5516.3642 (sec) ---------------- +TotEng = -3377.4192 KinEng = 612.3764 Temp = 283.7563 +PotEng = -3989.7956 E_bond = 0.5105 E_angle = 1.1537 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8854 +E_coul = 26951.8016 E_long = -31696.1468 Press = 177.1126 +Volume = 10736.0232 +---------------- Step 1020000 ----- CPU = 5542.2410 (sec) ---------------- +TotEng = -3261.8392 KinEng = 668.7391 Temp = 309.8731 +PotEng = -3930.5783 E_bond = 1.4779 E_angle = 1.2136 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4257 +E_coul = 27013.2148 E_long = -31693.9103 Press = -627.7881 +Volume = 11607.3630 +---------------- Step 1025000 ----- CPU = 5569.4512 (sec) ---------------- +TotEng = -3284.1309 KinEng = 647.4651 Temp = 300.0154 +PotEng = -3931.5961 E_bond = 1.3715 E_angle = 1.0437 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.3673 +E_coul = 26995.0999 E_long = -31694.4785 Press = 908.2514 +Volume = 10889.5923 +---------------- Step 1030000 ----- CPU = 5596.7956 (sec) ---------------- +TotEng = -3279.3084 KinEng = 602.8468 Temp = 279.3406 +PotEng = -3882.1552 E_bond = 0.4863 E_angle = 1.0688 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1068 +E_coul = 27060.0066 E_long = -31692.8238 Press = 343.0063 +Volume = 11115.0315 +---------------- Step 1035000 ----- CPU = 5624.9557 (sec) ---------------- +TotEng = -3306.9866 KinEng = 640.1626 Temp = 296.6316 +PotEng = -3947.1492 E_bond = 0.3087 E_angle = 1.0253 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.7787 +E_coul = 27022.1229 E_long = -31695.3848 Press = -531.9147 +Volume = 11070.0815 +---------------- Step 1040000 ----- CPU = 5652.5050 (sec) ---------------- +TotEng = -3377.2811 KinEng = 660.1979 Temp = 305.9153 +PotEng = -4037.4790 E_bond = 0.6357 E_angle = 0.5782 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5235 +E_coul = 26916.6787 E_long = -31697.8950 Press = -501.6576 +Volume = 10802.6632 +---------------- Step 1045000 ----- CPU = 5680.2474 (sec) ---------------- +TotEng = -3261.2247 KinEng = 666.7437 Temp = 308.9485 +PotEng = -3927.9684 E_bond = 0.4041 E_angle = 0.9185 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.0300 +E_coul = 27055.3931 E_long = -31693.7141 Press = -265.2374 +Volume = 10985.2320 +---------------- Step 1050000 ----- CPU = 5707.8911 (sec) ---------------- +TotEng = -3263.7081 KinEng = 670.0555 Temp = 310.4830 +PotEng = -3933.7636 E_bond = 0.2667 E_angle = 0.5385 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7412 +E_coul = 27022.2885 E_long = -31696.5984 Press = 499.8930 +Volume = 10946.5772 +---------------- Step 1055000 ----- CPU = 5735.8052 (sec) ---------------- +TotEng = -3307.9931 KinEng = 633.5333 Temp = 293.5598 +PotEng = -3941.5263 E_bond = 1.2018 E_angle = 0.7015 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2093 +E_coul = 26976.3404 E_long = -31693.9793 Press = 1332.9812 +Volume = 10691.2076 +---------------- Step 1060000 ----- CPU = 5764.0259 (sec) ---------------- +TotEng = -3324.0435 KinEng = 631.8216 Temp = 292.7666 +PotEng = -3955.8650 E_bond = 0.7449 E_angle = 0.5605 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2444 +E_coul = 27013.3714 E_long = -31694.7863 Press = -761.1404 +Volume = 11032.1955 +---------------- Step 1065000 ----- CPU = 5791.9994 (sec) ---------------- +TotEng = -3262.2758 KinEng = 660.6425 Temp = 306.1214 +PotEng = -3922.9183 E_bond = 0.9320 E_angle = 0.8449 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3094 +E_coul = 27043.3701 E_long = -31696.3746 Press = 477.7757 +Volume = 10658.2586 +---------------- Step 1070000 ----- CPU = 5819.5403 (sec) ---------------- +TotEng = -3294.5752 KinEng = 656.9539 Temp = 304.4122 +PotEng = -3951.5290 E_bond = 0.8073 E_angle = 2.0970 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.3096 +E_coul = 27029.7429 E_long = -31697.4858 Press = -447.8931 +Volume = 10874.2356 +---------------- Step 1075000 ----- CPU = 5847.5611 (sec) ---------------- +TotEng = -3302.9311 KinEng = 655.3783 Temp = 303.6821 +PotEng = -3958.3093 E_bond = 0.7108 E_angle = 1.3775 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9456 +E_coul = 27035.6816 E_long = -31697.0248 Press = -913.1596 +Volume = 11024.0874 +---------------- Step 1080000 ----- CPU = 5875.1709 (sec) ---------------- +TotEng = -3289.9715 KinEng = 651.8641 Temp = 302.0537 +PotEng = -3941.8356 E_bond = 0.7244 E_angle = 1.1635 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.1603 +E_coul = 26971.6823 E_long = -31694.5661 Press = 750.1701 +Volume = 11050.1684 +---------------- Step 1085000 ----- CPU = 5902.4028 (sec) ---------------- +TotEng = -3290.4534 KinEng = 632.1725 Temp = 292.9292 +PotEng = -3922.6259 E_bond = 0.8302 E_angle = 1.8692 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6715 +E_coul = 27047.9429 E_long = -31691.9397 Press = -307.5454 +Volume = 11060.4265 +---------------- Step 1090000 ----- CPU = 5930.1722 (sec) ---------------- +TotEng = -3297.5488 KinEng = 648.1566 Temp = 300.3358 +PotEng = -3945.7054 E_bond = 1.0991 E_angle = 0.3624 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3183 +E_coul = 27006.0864 E_long = -31697.5715 Press = 431.0118 +Volume = 10818.5469 +---------------- Step 1095000 ----- CPU = 5958.4077 (sec) ---------------- +TotEng = -3320.1810 KinEng = 651.6197 Temp = 301.9405 +PotEng = -3971.8008 E_bond = 0.6051 E_angle = 0.6326 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2304 +E_coul = 26994.8722 E_long = -31696.1411 Press = -657.7104 +Volume = 11126.0712 +adapt lambda = 0.45 q1 = -0.108 q2 = 0.027 +---------------- Step 1100000 ----- CPU = 5986.2441 (sec) ---------------- +TotEng = -3343.0100 KinEng = 612.9768 Temp = 284.0346 +PotEng = -3955.9868 E_bond = 0.3760 E_angle = 2.5662 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.6723 +E_coul = 27022.3124 E_long = -31694.9137 Press = -764.2618 +Volume = 11200.4136 +---------------- Step 1105000 ----- CPU = 6011.8785 (sec) ---------------- +TotEng = -3349.6626 KinEng = 629.0016 Temp = 291.4600 +PotEng = -3978.6643 E_bond = 0.9333 E_angle = 2.6912 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.7758 +E_coul = 26973.6123 E_long = -31694.6768 Press = -501.6489 +Volume = 10936.6270 +---------------- Step 1110000 ----- CPU = 6037.6148 (sec) ---------------- +TotEng = -3292.2912 KinEng = 634.4623 Temp = 293.9902 +PotEng = -3926.7535 E_bond = 1.7831 E_angle = 1.4894 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.0458 +E_coul = 27067.2840 E_long = -31691.3558 Press = -964.4117 +Volume = 11112.4021 +---------------- Step 1115000 ----- CPU = 6064.4213 (sec) ---------------- +TotEng = -3241.8365 KinEng = 666.9189 Temp = 309.0296 +PotEng = -3908.7554 E_bond = 1.0831 E_angle = 1.9588 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.1232 +E_coul = 27044.1006 E_long = -31696.0211 Press = 437.7309 +Volume = 10988.0254 +---------------- Step 1120000 ----- CPU = 6090.1286 (sec) ---------------- +TotEng = -3289.5660 KinEng = 668.1512 Temp = 309.6007 +PotEng = -3957.7172 E_bond = 1.4795 E_angle = 1.0472 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.0776 +E_coul = 26962.0610 E_long = -31693.3824 Press = 648.6388 +Volume = 10877.4603 +---------------- Step 1125000 ----- CPU = 6118.2191 (sec) ---------------- +TotEng = -3283.6127 KinEng = 663.3633 Temp = 307.3821 +PotEng = -3946.9760 E_bond = 0.8431 E_angle = 1.9178 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2196 +E_coul = 27015.2721 E_long = -31695.2287 Press = -262.9660 +Volume = 11063.7889 +---------------- Step 1130000 ----- CPU = 6146.0056 (sec) ---------------- +TotEng = -3241.0721 KinEng = 659.8300 Temp = 305.7449 +PotEng = -3900.9021 E_bond = 1.5027 E_angle = 1.3677 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8407 +E_coul = 27051.9313 E_long = -31693.5445 Press = 248.0902 +Volume = 11012.5468 +---------------- Step 1135000 ----- CPU = 6173.5991 (sec) ---------------- +TotEng = -3375.7369 KinEng = 617.5565 Temp = 286.1566 +PotEng = -3993.2933 E_bond = 1.5135 E_angle = 0.9208 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.6894 +E_coul = 26913.0916 E_long = -31697.5087 Press = 867.3764 +Volume = 10642.2709 +---------------- Step 1140000 ----- CPU = 6201.1020 (sec) ---------------- +TotEng = -3376.0502 KinEng = 627.3341 Temp = 290.6873 +PotEng = -4003.3843 E_bond = 0.6092 E_angle = 1.4592 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0354 +E_coul = 26952.6050 E_long = -31696.0932 Press = -319.0859 +Volume = 10859.0237 +---------------- Step 1145000 ----- CPU = 6228.2581 (sec) ---------------- +TotEng = -3304.6743 KinEng = 641.8643 Temp = 297.4201 +PotEng = -3946.5386 E_bond = 0.6666 E_angle = 0.4645 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.4155 +E_coul = 26983.1563 E_long = -31692.2415 Press = 598.2008 +Volume = 10917.8041 +---------------- Step 1150000 ----- CPU = 6255.7613 (sec) ---------------- +TotEng = -3297.5103 KinEng = 632.3970 Temp = 293.0332 +PotEng = -3929.9072 E_bond = 1.8131 E_angle = 1.0486 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0442 +E_coul = 27010.8459 E_long = -31694.6590 Press = 256.3287 +Volume = 11027.2262 +---------------- Step 1155000 ----- CPU = 6283.5538 (sec) ---------------- +TotEng = -3315.3667 KinEng = 628.3157 Temp = 291.1421 +PotEng = -3943.6824 E_bond = 1.3123 E_angle = 1.7312 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3185 +E_coul = 26991.3847 E_long = -31693.4292 Press = 448.3079 +Volume = 10915.4752 +---------------- Step 1160000 ----- CPU = 6310.5913 (sec) ---------------- +TotEng = -3300.5873 KinEng = 650.4501 Temp = 301.3985 +PotEng = -3951.0374 E_bond = 0.6260 E_angle = 1.3427 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1325 +E_coul = 26984.0583 E_long = -31696.1970 Press = 190.8053 +Volume = 10987.6334 +---------------- Step 1165000 ----- CPU = 6338.0171 (sec) ---------------- +TotEng = -3273.5977 KinEng = 644.6462 Temp = 298.7092 +PotEng = -3918.2439 E_bond = 0.6685 E_angle = 1.0933 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3362 +E_coul = 27031.5415 E_long = -31693.8833 Press = -345.1881 +Volume = 11187.9818 +---------------- Step 1170000 ----- CPU = 6365.3917 (sec) ---------------- +TotEng = -3308.3642 KinEng = 625.0951 Temp = 289.6498 +PotEng = -3933.4593 E_bond = 1.0713 E_angle = 1.1871 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.4167 +E_coul = 26970.4844 E_long = -31691.6188 Press = 706.7337 +Volume = 11261.9859 +---------------- Step 1175000 ----- CPU = 6392.5152 (sec) ---------------- +TotEng = -3302.6498 KinEng = 632.9887 Temp = 293.3074 +PotEng = -3935.6385 E_bond = 1.1297 E_angle = 1.4175 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.3090 +E_coul = 27062.0354 E_long = -31697.5301 Press = -1230.2302 +Volume = 11363.0202 +---------------- Step 1180000 ----- CPU = 6419.8531 (sec) ---------------- +TotEng = -3308.7158 KinEng = 620.1626 Temp = 287.3642 +PotEng = -3928.8784 E_bond = 0.9493 E_angle = 0.6295 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0858 +E_coul = 27019.3739 E_long = -31696.9169 Press = 95.1147 +Volume = 10949.6017 +---------------- Step 1185000 ----- CPU = 6446.9492 (sec) ---------------- +TotEng = -3352.2289 KinEng = 616.6951 Temp = 285.7575 +PotEng = -3968.9240 E_bond = 0.5251 E_angle = 1.0609 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2099 +E_coul = 26974.8810 E_long = -31695.6009 Press = -23.4530 +Volume = 11088.3933 +---------------- Step 1190000 ----- CPU = 6474.2577 (sec) ---------------- +TotEng = -3339.9325 KinEng = 654.4149 Temp = 303.2357 +PotEng = -3994.3473 E_bond = 1.0102 E_angle = 0.9210 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4230 +E_coul = 26967.0692 E_long = -31694.7708 Press = -807.0512 +Volume = 11022.0607 +---------------- Step 1195000 ----- CPU = 6501.7561 (sec) ---------------- +TotEng = -3337.9707 KinEng = 616.0344 Temp = 285.4513 +PotEng = -3954.0051 E_bond = 1.4417 E_angle = 1.7868 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.1733 +E_coul = 27026.4716 E_long = -31695.8785 Press = -1032.0712 +Volume = 11187.4679 +adapt lambda = 0.4 q1 = -0.096 q2 = 0.024 +---------------- Step 1200000 ----- CPU = 6528.7647 (sec) ---------------- +TotEng = -3295.5942 KinEng = 647.9350 Temp = 300.2331 +PotEng = -3943.5292 E_bond = 0.9713 E_angle = 1.9338 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0100 +E_coul = 27003.6963 E_long = -31695.1407 Press = -214.3906 +Volume = 11054.8027 +---------------- Step 1205000 ----- CPU = 6554.3224 (sec) ---------------- +TotEng = -3324.1367 KinEng = 641.7418 Temp = 297.3634 +PotEng = -3965.8784 E_bond = 1.6221 E_angle = 1.3727 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.7596 +E_coul = 27004.7309 E_long = -31693.3638 Press = -712.9115 +Volume = 10914.0572 +---------------- Step 1210000 ----- CPU = 6579.9551 (sec) ---------------- +TotEng = -3312.5056 KinEng = 612.7555 Temp = 283.9320 +PotEng = -3925.2612 E_bond = 0.6794 E_angle = 3.0039 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.4074 +E_coul = 26993.2093 E_long = -31692.5612 Press = 374.9037 +Volume = 11082.4131 +---------------- Step 1215000 ----- CPU = 6605.8829 (sec) ---------------- +TotEng = -3340.3554 KinEng = 632.4787 Temp = 293.0711 +PotEng = -3972.8341 E_bond = 1.1370 E_angle = 0.9645 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4382 +E_coul = 26961.2427 E_long = -31692.6166 Press = -30.0350 +Volume = 10941.0708 +---------------- Step 1220000 ----- CPU = 6631.2744 (sec) ---------------- +TotEng = -3270.9061 KinEng = 653.6911 Temp = 302.9003 +PotEng = -3924.5972 E_bond = 1.6036 E_angle = 0.9444 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.9982 +E_coul = 27053.1843 E_long = -31696.3277 Press = -66.0629 +Volume = 10819.1004 +---------------- Step 1225000 ----- CPU = 6659.1838 (sec) ---------------- +TotEng = -3284.9256 KinEng = 691.4105 Temp = 320.3783 +PotEng = -3976.3360 E_bond = 2.4525 E_angle = 0.9617 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.1953 +E_coul = 27003.5796 E_long = -31694.5252 Press = -727.4574 +Volume = 11118.5882 +---------------- Step 1230000 ----- CPU = 6686.8111 (sec) ---------------- +TotEng = -3278.9850 KinEng = 653.7960 Temp = 302.9489 +PotEng = -3932.7810 E_bond = 1.0215 E_angle = 2.4012 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7405 +E_coul = 27019.7768 E_long = -31693.7209 Press = 176.4167 +Volume = 10917.8999 +---------------- Step 1235000 ----- CPU = 6714.7556 (sec) ---------------- +TotEng = -3419.9559 KinEng = 605.2446 Temp = 280.4517 +PotEng = -4025.2005 E_bond = 1.4280 E_angle = 1.1325 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.9889 +E_coul = 26870.8987 E_long = -31697.6487 Press = 345.9186 +Volume = 10996.7947 +---------------- Step 1240000 ----- CPU = 6741.6368 (sec) ---------------- +TotEng = -3280.6917 KinEng = 643.6406 Temp = 298.2432 +PotEng = -3924.3322 E_bond = 0.4170 E_angle = 1.8755 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.8067 +E_coul = 27068.7886 E_long = -31693.2200 Press = -943.4803 +Volume = 11242.8171 +---------------- Step 1245000 ----- CPU = 6769.0459 (sec) ---------------- +TotEng = -3293.7874 KinEng = 656.4953 Temp = 304.1997 +PotEng = -3950.2826 E_bond = 1.6825 E_angle = 1.5404 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.9164 +E_coul = 27021.4165 E_long = -31692.8384 Press = -698.6331 +Volume = 11030.9131 +---------------- Step 1250000 ----- CPU = 6795.8994 (sec) ---------------- +TotEng = -3355.5233 KinEng = 597.8811 Temp = 277.0397 +PotEng = -3953.4044 E_bond = 1.6089 E_angle = 0.7247 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9944 +E_coul = 27015.3194 E_long = -31693.0518 Press = -843.6322 +Volume = 10999.6028 +---------------- Step 1255000 ----- CPU = 6823.2885 (sec) ---------------- +TotEng = -3260.4025 KinEng = 664.1319 Temp = 307.7382 +PotEng = -3924.5344 E_bond = 0.7485 E_angle = 0.9805 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.0592 +E_coul = 27088.8463 E_long = -31695.1689 Press = -1210.8557 +Volume = 11237.3299 +---------------- Step 1260000 ----- CPU = 6850.4530 (sec) ---------------- +TotEng = -3313.7507 KinEng = 627.7086 Temp = 290.8608 +PotEng = -3941.4593 E_bond = 0.4546 E_angle = 1.8562 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5744 +E_coul = 26976.6190 E_long = -31693.9634 Press = 521.1832 +Volume = 11088.3510 +---------------- Step 1265000 ----- CPU = 6877.1309 (sec) ---------------- +TotEng = -3295.0011 KinEng = 621.7572 Temp = 288.1031 +PotEng = -3916.7583 E_bond = 1.2761 E_angle = 0.8649 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4281 +E_coul = 27032.1338 E_long = -31693.4612 Press = 290.0465 +Volume = 10853.5576 +---------------- Step 1270000 ----- CPU = 6904.6051 (sec) ---------------- +TotEng = -3303.3014 KinEng = 640.3845 Temp = 296.7344 +PotEng = -3943.6858 E_bond = 2.0167 E_angle = 1.7360 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.9548 +E_coul = 26986.6642 E_long = -31695.0575 Press = 52.5030 +Volume = 11128.4356 +---------------- Step 1275000 ----- CPU = 6931.6388 (sec) ---------------- +TotEng = -3353.2641 KinEng = 655.0301 Temp = 303.5208 +PotEng = -4008.2942 E_bond = 0.9021 E_angle = 1.3954 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8469 +E_coul = 26939.8834 E_long = -31694.3220 Press = -406.1904 +Volume = 11029.2542 +---------------- Step 1280000 ----- CPU = 6959.6225 (sec) ---------------- +TotEng = -3246.9852 KinEng = 683.9952 Temp = 316.9423 +PotEng = -3930.9804 E_bond = 0.8851 E_angle = 1.5426 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.1175 +E_coul = 27053.8645 E_long = -31696.3901 Press = -543.4241 +Volume = 11068.4996 +---------------- Step 1285000 ----- CPU = 6987.1009 (sec) ---------------- +TotEng = -3303.5263 KinEng = 629.6011 Temp = 291.7377 +PotEng = -3933.1274 E_bond = 0.4340 E_angle = 1.2733 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3393 +E_coul = 27009.0863 E_long = -31695.2602 Press = -30.5789 +Volume = 10997.6611 +---------------- Step 1290000 ----- CPU = 7014.6169 (sec) ---------------- +TotEng = -3264.9354 KinEng = 661.2412 Temp = 306.3988 +PotEng = -3926.1766 E_bond = 1.5981 E_angle = 0.6203 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.1011 +E_coul = 27053.9228 E_long = -31694.4189 Press = -274.3003 +Volume = 11026.1400 +---------------- Step 1295000 ----- CPU = 7042.0807 (sec) ---------------- +TotEng = -3322.5074 KinEng = 649.9036 Temp = 301.1453 +PotEng = -3972.4109 E_bond = 1.7822 E_angle = 0.8483 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6467 +E_coul = 26995.3411 E_long = -31694.0293 Press = -195.1350 +Volume = 10796.9469 +adapt lambda = 0.35 q1 = -0.084 q2 = 0.021 +---------------- Step 1300000 ----- CPU = 7069.4342 (sec) ---------------- +TotEng = -3274.9630 KinEng = 621.2636 Temp = 287.8744 +PotEng = -3896.2266 E_bond = 1.5342 E_angle = 1.2535 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6945 +E_coul = 27029.2485 E_long = -31695.9573 Press = 1227.7737 +Volume = 10799.7557 +---------------- Step 1305000 ----- CPU = 7095.0565 (sec) ---------------- +TotEng = -3268.4980 KinEng = 672.2952 Temp = 311.5209 +PotEng = -3940.7932 E_bond = 1.4408 E_angle = 0.5905 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3806 +E_coul = 27015.8279 E_long = -31694.0330 Press = -178.5521 +Volume = 10960.2594 +---------------- Step 1310000 ----- CPU = 7120.4278 (sec) ---------------- +TotEng = -3328.2740 KinEng = 619.5751 Temp = 287.0920 +PotEng = -3947.8491 E_bond = 0.9542 E_angle = 0.8871 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 833.9312 +E_coul = 26910.4210 E_long = -31694.0425 Press = 1326.5599 +Volume = 11177.1719 +---------------- Step 1315000 ----- CPU = 7146.3194 (sec) ---------------- +TotEng = -3247.7815 KinEng = 667.8363 Temp = 309.4547 +PotEng = -3915.6177 E_bond = 1.8061 E_angle = 1.4636 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0878 +E_coul = 27036.6809 E_long = -31690.6561 Press = 117.3163 +Volume = 11093.4622 +---------------- Step 1320000 ----- CPU = 7171.5547 (sec) ---------------- +TotEng = -3304.6089 KinEng = 649.6170 Temp = 301.0125 +PotEng = -3954.2258 E_bond = 0.7435 E_angle = 1.5309 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6273 +E_coul = 26987.4053 E_long = -31693.5328 Press = 457.7895 +Volume = 10825.4905 +---------------- Step 1325000 ----- CPU = 7199.1313 (sec) ---------------- +TotEng = -3270.5683 KinEng = 668.3207 Temp = 309.6792 +PotEng = -3938.8890 E_bond = 1.1369 E_angle = 1.0195 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.7326 +E_coul = 26975.2692 E_long = -31695.0474 Press = 334.1459 +Volume = 11107.9763 +---------------- Step 1330000 ----- CPU = 7225.8619 (sec) ---------------- +TotEng = -3310.4611 KinEng = 669.0881 Temp = 310.0348 +PotEng = -3979.5491 E_bond = 1.9371 E_angle = 0.7656 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.9832 +E_coul = 26906.9857 E_long = -31696.2208 Press = 1098.5915 +Volume = 10844.1859 +---------------- Step 1335000 ----- CPU = 7253.9041 (sec) ---------------- +TotEng = -3312.9310 KinEng = 656.9158 Temp = 304.3945 +PotEng = -3969.8468 E_bond = 1.5136 E_angle = 1.4045 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.2314 +E_coul = 26971.8749 E_long = -31695.8712 Press = -19.2273 +Volume = 10911.7585 +---------------- Step 1340000 ----- CPU = 7281.2292 (sec) ---------------- +TotEng = -3203.9697 KinEng = 691.9806 Temp = 320.6425 +PotEng = -3895.9503 E_bond = 0.6994 E_angle = 1.0775 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.0551 +E_coul = 27092.5336 E_long = -31695.3160 Press = 8.2418 +Volume = 10911.4785 +---------------- Step 1345000 ----- CPU = 7308.7419 (sec) ---------------- +TotEng = -3318.6890 KinEng = 643.2757 Temp = 298.0741 +PotEng = -3961.9647 E_bond = 1.0929 E_angle = 1.7694 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6037 +E_coul = 27025.9322 E_long = -31693.3628 Press = -767.5962 +Volume = 10922.8497 +---------------- Step 1350000 ----- CPU = 7336.0204 (sec) ---------------- +TotEng = -3319.1686 KinEng = 641.5486 Temp = 297.2738 +PotEng = -3960.7172 E_bond = 1.9280 E_angle = 0.5485 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.7153 +E_coul = 26937.5557 E_long = -31692.4646 Press = 534.8949 +Volume = 11249.9261 +---------------- Step 1355000 ----- CPU = 7363.3713 (sec) ---------------- +TotEng = -3326.8623 KinEng = 643.9839 Temp = 298.4023 +PotEng = -3970.8462 E_bond = 0.9183 E_angle = 1.2364 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7897 +E_coul = 26934.1639 E_long = -31694.9545 Press = 1295.7170 +Volume = 10685.6504 +---------------- Step 1360000 ----- CPU = 7390.2555 (sec) ---------------- +TotEng = -3253.7441 KinEng = 661.7183 Temp = 306.6199 +PotEng = -3915.4624 E_bond = 0.4821 E_angle = 2.7372 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5525 +E_coul = 27070.8839 E_long = -31694.1181 Press = -253.2631 +Volume = 10829.6387 +---------------- Step 1365000 ----- CPU = 7417.4512 (sec) ---------------- +TotEng = -3352.1309 KinEng = 631.8040 Temp = 292.7585 +PotEng = -3983.9348 E_bond = 0.6810 E_angle = 0.7494 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1812 +E_coul = 26982.7851 E_long = -31692.3315 Press = -406.1924 +Volume = 10782.7350 +---------------- Step 1370000 ----- CPU = 7445.1208 (sec) ---------------- +TotEng = -3348.7437 KinEng = 637.0426 Temp = 295.1859 +PotEng = -3985.7863 E_bond = 1.8737 E_angle = 0.8366 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9252 +E_coul = 26948.4174 E_long = -31693.8393 Press = -166.6027 +Volume = 11054.0288 +---------------- Step 1375000 ----- CPU = 7472.6061 (sec) ---------------- +TotEng = -3263.4059 KinEng = 678.7617 Temp = 314.5172 +PotEng = -3942.1676 E_bond = 0.2911 E_angle = 1.8886 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7966 +E_coul = 26999.9353 E_long = -31693.0792 Press = 124.3903 +Volume = 11087.9299 +---------------- Step 1380000 ----- CPU = 7499.4668 (sec) ---------------- +TotEng = -3283.5066 KinEng = 657.7417 Temp = 304.7772 +PotEng = -3941.2484 E_bond = 0.9340 E_angle = 0.6743 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5632 +E_coul = 26997.2635 E_long = -31695.6834 Press = -96.5252 +Volume = 11157.4291 +---------------- Step 1385000 ----- CPU = 7526.8484 (sec) ---------------- +TotEng = -3266.3039 KinEng = 659.4103 Temp = 305.5504 +PotEng = -3925.7142 E_bond = 1.5770 E_angle = 0.4993 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.2188 +E_coul = 27038.6245 E_long = -31691.6339 Press = -474.3327 +Volume = 11145.4038 +---------------- Step 1390000 ----- CPU = 7555.0972 (sec) ---------------- +TotEng = -3305.0745 KinEng = 682.1547 Temp = 316.0895 +PotEng = -3987.2292 E_bond = 1.1771 E_angle = 2.5019 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.2406 +E_coul = 26918.7893 E_long = -31691.9382 Press = 329.1179 +Volume = 11052.6588 +---------------- Step 1395000 ----- CPU = 7582.2081 (sec) ---------------- +TotEng = -3344.0018 KinEng = 631.3999 Temp = 292.5713 +PotEng = -3975.4018 E_bond = 1.5276 E_angle = 1.8097 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9535 +E_coul = 26969.1757 E_long = -31693.8683 Press = -171.8782 +Volume = 10997.6565 +adapt lambda = 0.3 q1 = -0.072 q2 = 0.018 +---------------- Step 1400000 ----- CPU = 7609.1362 (sec) ---------------- +TotEng = -3285.5450 KinEng = 648.2703 Temp = 300.3885 +PotEng = -3933.8153 E_bond = 1.7913 E_angle = 1.0400 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1581 +E_coul = 27059.7082 E_long = -31693.5129 Press = -1012.2235 +Volume = 11136.3065 +---------------- Step 1405000 ----- CPU = 7635.1799 (sec) ---------------- +TotEng = -3349.3191 KinEng = 627.7956 Temp = 290.9011 +PotEng = -3977.1148 E_bond = 1.8339 E_angle = 1.0385 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.5984 +E_coul = 26979.1248 E_long = -31695.7104 Press = -483.6955 +Volume = 10987.4492 +---------------- Step 1410000 ----- CPU = 7660.9112 (sec) ---------------- +TotEng = -3311.6797 KinEng = 645.0790 Temp = 298.9097 +PotEng = -3956.7587 E_bond = 1.4761 E_angle = 0.9880 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.7525 +E_coul = 26959.7401 E_long = -31692.7154 Press = 1003.2311 +Volume = 10661.4471 +---------------- Step 1415000 ----- CPU = 7686.9275 (sec) ---------------- +TotEng = -3271.1534 KinEng = 667.5977 Temp = 309.3442 +PotEng = -3938.7511 E_bond = 0.3691 E_angle = 0.4920 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.6789 +E_coul = 26966.8912 E_long = -31691.1823 Press = 946.9302 +Volume = 10977.5509 +---------------- Step 1420000 ----- CPU = 7712.3087 (sec) ---------------- +TotEng = -3340.9367 KinEng = 646.1181 Temp = 299.3912 +PotEng = -3987.0548 E_bond = 1.2612 E_angle = 1.4588 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.8760 +E_coul = 26884.3948 E_long = -31695.0456 Press = 1492.1162 +Volume = 10796.0263 +---------------- Step 1425000 ----- CPU = 7739.6253 (sec) ---------------- +TotEng = -3322.8355 KinEng = 677.1751 Temp = 313.7821 +PotEng = -4000.0105 E_bond = 1.3728 E_angle = 1.5880 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.6057 +E_coul = 26886.2696 E_long = -31695.8467 Press = 539.0971 +Volume = 11158.3902 +---------------- Step 1430000 ----- CPU = 7766.4863 (sec) ---------------- +TotEng = -3285.0002 KinEng = 684.4486 Temp = 317.1524 +PotEng = -3969.4487 E_bond = 0.2693 E_angle = 0.8036 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5333 +E_coul = 26977.3801 E_long = -31696.4350 Press = -55.4991 +Volume = 10958.3502 +---------------- Step 1435000 ----- CPU = 7793.6904 (sec) ---------------- +TotEng = -3286.9030 KinEng = 676.2000 Temp = 313.3303 +PotEng = -3963.1031 E_bond = 0.3624 E_angle = 0.3994 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.4827 +E_coul = 26925.5061 E_long = -31691.8536 Press = 1522.9143 +Volume = 10790.3346 +---------------- Step 1440000 ----- CPU = 7820.9068 (sec) ---------------- +TotEng = -3331.6040 KinEng = 654.0133 Temp = 303.0496 +PotEng = -3985.6173 E_bond = 0.8120 E_angle = 2.2838 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6788 +E_coul = 26936.8622 E_long = -31695.2541 Press = 244.2123 +Volume = 10949.5152 +---------------- Step 1445000 ----- CPU = 7848.6596 (sec) ---------------- +TotEng = -3297.9548 KinEng = 665.2912 Temp = 308.2754 +PotEng = -3963.2460 E_bond = 1.1938 E_angle = 1.0882 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3868 +E_coul = 26983.6187 E_long = -31694.5336 Press = -90.5233 +Volume = 11065.7085 +---------------- Step 1450000 ----- CPU = 7876.1396 (sec) ---------------- +TotEng = -3323.8666 KinEng = 619.1597 Temp = 286.8995 +PotEng = -3943.0263 E_bond = 0.7421 E_angle = 2.2701 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.8099 +E_coul = 26959.7479 E_long = -31696.5962 Press = 1401.6708 +Volume = 10643.0607 +---------------- Step 1455000 ----- CPU = 7903.5179 (sec) ---------------- +TotEng = -3306.9225 KinEng = 629.0447 Temp = 291.4799 +PotEng = -3935.9673 E_bond = 2.8365 E_angle = 0.9752 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.6356 +E_coul = 27044.0856 E_long = -31694.5001 Press = -830.5730 +Volume = 11270.2852 +---------------- Step 1460000 ----- CPU = 7930.9711 (sec) ---------------- +TotEng = -3322.4348 KinEng = 612.5377 Temp = 283.8311 +PotEng = -3934.9726 E_bond = 0.7906 E_angle = 2.5112 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.9638 +E_coul = 27044.9342 E_long = -31695.1723 Press = -927.7733 +Volume = 11084.2787 +---------------- Step 1465000 ----- CPU = 7958.1856 (sec) ---------------- +TotEng = -3348.0064 KinEng = 655.2591 Temp = 303.6269 +PotEng = -4003.2655 E_bond = 0.1371 E_angle = 0.5581 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3819 +E_coul = 26960.7050 E_long = -31695.0476 Press = -1042.8363 +Volume = 11174.0508 +---------------- Step 1470000 ----- CPU = 7985.1550 (sec) ---------------- +TotEng = -3328.0812 KinEng = 661.6457 Temp = 306.5862 +PotEng = -3989.7269 E_bond = 0.6171 E_angle = 1.4051 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 832.8967 +E_coul = 26871.4912 E_long = -31696.1370 Press = 1676.8322 +Volume = 10855.8109 +---------------- Step 1475000 ----- CPU = 8013.1658 (sec) ---------------- +TotEng = -3363.7013 KinEng = 639.9173 Temp = 296.5179 +PotEng = -4003.6186 E_bond = 1.2076 E_angle = 0.5484 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9632 +E_coul = 26950.9431 E_long = -31695.2809 Press = -603.7291 +Volume = 10926.0037 +---------------- Step 1480000 ----- CPU = 8040.2825 (sec) ---------------- +TotEng = -3349.2264 KinEng = 628.0270 Temp = 291.0084 +PotEng = -3977.2535 E_bond = 1.1924 E_angle = 0.9478 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.5648 +E_coul = 26895.3842 E_long = -31694.3427 Press = 1638.9668 +Volume = 10794.3286 +---------------- Step 1485000 ----- CPU = 8067.3442 (sec) ---------------- +TotEng = -3335.7594 KinEng = 618.3992 Temp = 286.5471 +PotEng = -3954.1585 E_bond = 1.2735 E_angle = 1.6961 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.5858 +E_coul = 26951.3481 E_long = -31692.0620 Press = 439.2087 +Volume = 11156.0859 +---------------- Step 1490000 ----- CPU = 8094.3996 (sec) ---------------- +TotEng = -3332.0572 KinEng = 637.4438 Temp = 295.3718 +PotEng = -3969.5010 E_bond = 2.2634 E_angle = 1.9530 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.6903 +E_coul = 26994.8033 E_long = -31696.2110 Press = -380.1469 +Volume = 10872.4872 +---------------- Step 1495000 ----- CPU = 8122.1505 (sec) ---------------- +TotEng = -3262.9741 KinEng = 655.6830 Temp = 303.8233 +PotEng = -3918.6571 E_bond = 0.1459 E_angle = 1.3941 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.6193 +E_coul = 27068.3139 E_long = -31695.1303 Press = 33.0993 +Volume = 10708.9018 +adapt lambda = 0.25 q1 = -0.06 q2 = 0.015 +---------------- Step 1500000 ----- CPU = 8150.3310 (sec) ---------------- +TotEng = -3325.4073 KinEng = 630.4749 Temp = 292.1426 +PotEng = -3955.8821 E_bond = 0.5413 E_angle = 1.4966 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.6882 +E_coul = 27030.1949 E_long = -31692.8031 Press = -849.6389 +Volume = 10879.8517 +---------------- Step 1505000 ----- CPU = 8175.6880 (sec) ---------------- +TotEng = -3277.4714 KinEng = 654.5937 Temp = 303.3186 +PotEng = -3932.0651 E_bond = 1.2305 E_angle = 2.1146 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0427 +E_coul = 27022.8086 E_long = -31693.2615 Press = 206.8458 +Volume = 10902.4895 +---------------- Step 1510000 ----- CPU = 8201.5251 (sec) ---------------- +TotEng = -3278.1861 KinEng = 665.3774 Temp = 308.3154 +PotEng = -3943.5635 E_bond = 0.9944 E_angle = 1.4733 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.3321 +E_coul = 26999.1833 E_long = -31692.5466 Press = 53.9746 +Volume = 10828.6133 +---------------- Step 1515000 ----- CPU = 8227.4348 (sec) ---------------- +TotEng = -3333.2820 KinEng = 659.7864 Temp = 305.7247 +PotEng = -3993.0684 E_bond = 0.5963 E_angle = 1.6998 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9952 +E_coul = 26952.8461 E_long = -31695.2059 Press = -78.1426 +Volume = 10738.4422 +---------------- Step 1520000 ----- CPU = 8252.9661 (sec) ---------------- +TotEng = -3356.3053 KinEng = 657.5225 Temp = 304.6757 +PotEng = -4013.8278 E_bond = 0.6866 E_angle = 1.5111 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.6470 +E_coul = 26871.5268 E_long = -31694.1994 Press = 783.8902 +Volume = 10993.6730 +---------------- Step 1525000 ----- CPU = 8280.3658 (sec) ---------------- +TotEng = -3287.6951 KinEng = 660.1651 Temp = 305.9002 +PotEng = -3947.8602 E_bond = 0.7354 E_angle = 0.7142 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.2280 +E_coul = 27062.7218 E_long = -31696.2596 Press = -1107.6557 +Volume = 10943.7564 +---------------- Step 1530000 ----- CPU = 8307.8286 (sec) ---------------- +TotEng = -3256.0973 KinEng = 653.1340 Temp = 302.6422 +PotEng = -3909.2313 E_bond = 0.6984 E_angle = 2.0919 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.7701 +E_coul = 26981.1946 E_long = -31688.9863 Press = 1313.1927 +Volume = 10947.4266 +---------------- Step 1535000 ----- CPU = 8334.9914 (sec) ---------------- +TotEng = -3344.8902 KinEng = 655.0063 Temp = 303.5097 +PotEng = -3999.8965 E_bond = 1.7332 E_angle = 2.3257 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8141 +E_coul = 26948.8069 E_long = -31693.5765 Press = -806.7972 +Volume = 11188.8809 +---------------- Step 1540000 ----- CPU = 8362.6183 (sec) ---------------- +TotEng = -3275.9071 KinEng = 652.1651 Temp = 302.1932 +PotEng = -3928.0722 E_bond = 0.1318 E_angle = 1.0173 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5136 +E_coul = 27013.7053 E_long = -31695.4402 Press = -43.4400 +Volume = 11246.3278 +---------------- Step 1545000 ----- CPU = 8389.9742 (sec) ---------------- +TotEng = -3354.8450 KinEng = 665.4867 Temp = 308.3660 +PotEng = -4020.3316 E_bond = 1.5260 E_angle = 1.9060 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.6319 +E_coul = 26910.3209 E_long = -31696.7164 Press = 152.6087 +Volume = 10786.4722 +---------------- Step 1550000 ----- CPU = 8417.2320 (sec) ---------------- +TotEng = -3320.3627 KinEng = 634.5305 Temp = 294.0219 +PotEng = -3954.8932 E_bond = 0.7235 E_angle = 1.1898 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6052 +E_coul = 26996.8638 E_long = -31692.2755 Press = -505.9203 +Volume = 11083.7917 +---------------- Step 1555000 ----- CPU = 8444.9389 (sec) ---------------- +TotEng = -3339.8810 KinEng = 648.1677 Temp = 300.3409 +PotEng = -3988.0487 E_bond = 0.6038 E_angle = 1.9649 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.0996 +E_coul = 26899.3137 E_long = -31697.0308 Press = 776.1330 +Volume = 10976.4005 +---------------- Step 1560000 ----- CPU = 8472.3354 (sec) ---------------- +TotEng = -3321.7657 KinEng = 647.7661 Temp = 300.1548 +PotEng = -3969.5318 E_bond = 1.3673 E_angle = 0.7203 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2523 +E_coul = 26942.4503 E_long = -31694.3220 Press = 327.3877 +Volume = 10916.5363 +---------------- Step 1565000 ----- CPU = 8500.4710 (sec) ---------------- +TotEng = -3277.9640 KinEng = 657.6301 Temp = 304.7255 +PotEng = -3935.5940 E_bond = 1.0431 E_angle = 1.1382 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.9414 +E_coul = 27067.5406 E_long = -31695.2573 Press = -586.5674 +Volume = 10855.5984 +---------------- Step 1570000 ----- CPU = 8528.4703 (sec) ---------------- +TotEng = -3289.4433 KinEng = 661.8997 Temp = 306.7039 +PotEng = -3951.3430 E_bond = 1.2116 E_angle = 0.8559 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.6083 +E_coul = 27033.6330 E_long = -31694.6517 Press = -453.1678 +Volume = 10865.4974 +---------------- Step 1575000 ----- CPU = 8556.0025 (sec) ---------------- +TotEng = -3290.3077 KinEng = 664.9931 Temp = 308.1373 +PotEng = -3955.3008 E_bond = 0.3308 E_angle = 1.4449 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4044 +E_coul = 27009.7734 E_long = -31693.2543 Press = -317.1263 +Volume = 10869.9991 +---------------- Step 1580000 ----- CPU = 8583.6837 (sec) ---------------- +TotEng = -3269.8667 KinEng = 639.3209 Temp = 296.2416 +PotEng = -3909.1876 E_bond = 1.6929 E_angle = 1.3154 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.8130 +E_coul = 27060.9662 E_long = -31693.9751 Press = 93.1817 +Volume = 10755.9403 +---------------- Step 1585000 ----- CPU = 8611.3949 (sec) ---------------- +TotEng = -3233.6231 KinEng = 660.3608 Temp = 305.9908 +PotEng = -3893.9839 E_bond = 0.6758 E_angle = 0.7793 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.8764 +E_coul = 27063.0147 E_long = -31691.3300 Press = 307.7101 +Volume = 11003.8004 +---------------- Step 1590000 ----- CPU = 8639.2743 (sec) ---------------- +TotEng = -3274.2887 KinEng = 642.1472 Temp = 297.5512 +PotEng = -3916.4359 E_bond = 1.1433 E_angle = 1.6913 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.5291 +E_coul = 27051.6263 E_long = -31694.4258 Press = -95.5783 +Volume = 10921.6528 +---------------- Step 1595000 ----- CPU = 8666.7473 (sec) ---------------- +TotEng = -3300.2658 KinEng = 669.5008 Temp = 310.2260 +PotEng = -3969.7666 E_bond = 0.9152 E_angle = 1.4235 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8281 +E_coul = 26957.9340 E_long = -31695.8674 Press = -155.2841 +Volume = 11220.2433 +adapt lambda = 0.2 q1 = -0.048 q2 = 0.012 +---------------- Step 1600000 ----- CPU = 8694.4217 (sec) ---------------- +TotEng = -3282.0182 KinEng = 641.7168 Temp = 297.3518 +PotEng = -3923.7349 E_bond = 1.1138 E_angle = 1.8556 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.0489 +E_coul = 27045.0825 E_long = -31691.8356 Press = -489.4236 +Volume = 11092.3396 +---------------- Step 1605000 ----- CPU = 8720.1881 (sec) ---------------- +TotEng = -3254.1644 KinEng = 643.1087 Temp = 297.9967 +PotEng = -3897.2732 E_bond = 0.5198 E_angle = 1.8385 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5296 +E_coul = 27092.9680 E_long = -31694.1291 Press = -269.1667 +Volume = 10779.0919 +---------------- Step 1610000 ----- CPU = 8746.7807 (sec) ---------------- +TotEng = -3302.8179 KinEng = 649.4510 Temp = 300.9356 +PotEng = -3952.2689 E_bond = 0.7913 E_angle = 0.5780 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.0380 +E_coul = 27038.6210 E_long = -31691.2972 Press = -941.9553 +Volume = 10753.7528 +---------------- Step 1615000 ----- CPU = 8772.5384 (sec) ---------------- +TotEng = -3300.7269 KinEng = 631.9016 Temp = 292.8037 +PotEng = -3932.6285 E_bond = 1.5734 E_angle = 1.0235 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.9958 +E_coul = 27080.9387 E_long = -31696.1599 Press = -709.9846 +Volume = 10796.8348 +---------------- Step 1620000 ----- CPU = 8799.2229 (sec) ---------------- +TotEng = -3316.0768 KinEng = 668.0686 Temp = 309.5624 +PotEng = -3984.1453 E_bond = 0.9456 E_angle = 1.6258 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5487 +E_coul = 26925.9483 E_long = -31695.2137 Press = 626.9706 +Volume = 10810.4393 +---------------- Step 1625000 ----- CPU = 8826.7323 (sec) ---------------- +TotEng = -3342.7688 KinEng = 656.4512 Temp = 304.1792 +PotEng = -3999.2200 E_bond = 1.1784 E_angle = 0.9931 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8643 +E_coul = 26935.4661 E_long = -31692.7219 Press = -66.9268 +Volume = 10826.9779 +---------------- Step 1630000 ----- CPU = 8854.1267 (sec) ---------------- +TotEng = -3281.5441 KinEng = 631.3138 Temp = 292.5314 +PotEng = -3912.8579 E_bond = 0.5436 E_angle = 0.6959 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4376 +E_coul = 27046.0357 E_long = -31691.5707 Press = -228.8752 +Volume = 11075.7036 +---------------- Step 1635000 ----- CPU = 8881.7008 (sec) ---------------- +TotEng = -3360.2866 KinEng = 634.3611 Temp = 293.9434 +PotEng = -3994.6476 E_bond = 1.5110 E_angle = 1.6891 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2834 +E_coul = 26922.2460 E_long = -31694.3771 Press = 685.3301 +Volume = 10694.3640 +---------------- Step 1640000 ----- CPU = 8909.7129 (sec) ---------------- +TotEng = -3247.3076 KinEng = 664.8035 Temp = 308.0494 +PotEng = -3912.1111 E_bond = 0.6803 E_angle = 1.4078 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6627 +E_coul = 27067.9914 E_long = -31694.8533 Press = -339.4113 +Volume = 11092.9365 +---------------- Step 1645000 ----- CPU = 8938.3344 (sec) ---------------- +TotEng = -3313.8224 KinEng = 621.4748 Temp = 287.9723 +PotEng = -3935.2972 E_bond = 1.4286 E_angle = 1.7228 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9785 +E_coul = 27051.2751 E_long = -31694.7022 Press = -698.4787 +Volume = 10979.3235 +---------------- Step 1650000 ----- CPU = 8966.1536 (sec) ---------------- +TotEng = -3264.2893 KinEng = 621.8758 Temp = 288.1581 +PotEng = -3886.1651 E_bond = 1.6386 E_angle = 1.3128 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.6751 +E_coul = 27105.6943 E_long = -31693.4859 Press = -117.6650 +Volume = 10868.6483 +---------------- Step 1655000 ----- CPU = 8993.9601 (sec) ---------------- +TotEng = -3350.7002 KinEng = 627.3520 Temp = 290.6956 +PotEng = -3978.0522 E_bond = 1.0978 E_angle = 1.6634 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.5394 +E_coul = 26903.8731 E_long = -31693.2259 Press = 1149.8018 +Volume = 10767.7849 +---------------- Step 1660000 ----- CPU = 9021.7979 (sec) ---------------- +TotEng = -3300.8983 KinEng = 653.9268 Temp = 303.0095 +PotEng = -3954.8251 E_bond = 0.5787 E_angle = 0.9436 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2698 +E_coul = 26971.6868 E_long = -31694.3039 Press = 195.3979 +Volume = 11111.2531 +---------------- Step 1665000 ----- CPU = 9050.6004 (sec) ---------------- +TotEng = -3317.7076 KinEng = 618.8083 Temp = 286.7367 +PotEng = -3936.5159 E_bond = 2.1286 E_angle = 0.2539 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1898 +E_coul = 27016.6783 E_long = -31694.7665 Press = 185.5275 +Volume = 10821.7829 +---------------- Step 1670000 ----- CPU = 9078.5947 (sec) ---------------- +TotEng = -3275.4009 KinEng = 661.7956 Temp = 306.6557 +PotEng = -3937.1965 E_bond = 0.1472 E_angle = 1.3350 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.4521 +E_coul = 27081.2173 E_long = -31692.3481 Press = -1127.7718 +Volume = 10952.1775 +---------------- Step 1675000 ----- CPU = 9106.2439 (sec) ---------------- +TotEng = -3253.7071 KinEng = 644.7644 Temp = 298.7639 +PotEng = -3898.4715 E_bond = 1.5530 E_angle = 1.0108 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.1698 +E_coul = 27072.4666 E_long = -31695.6717 Press = 531.9949 +Volume = 10646.9652 +---------------- Step 1680000 ----- CPU = 9133.7831 (sec) ---------------- +TotEng = -3309.4192 KinEng = 648.4211 Temp = 300.4584 +PotEng = -3957.8403 E_bond = 0.2980 E_angle = 1.3981 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7133 +E_coul = 27020.9373 E_long = -31692.1870 Press = -894.1767 +Volume = 10935.2317 +---------------- Step 1685000 ----- CPU = 9161.1336 (sec) ---------------- +TotEng = -3326.7692 KinEng = 616.1116 Temp = 285.4871 +PotEng = -3942.8809 E_bond = 1.8164 E_angle = 1.0263 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.8149 +E_coul = 26963.1055 E_long = -31695.6440 Press = 1003.2408 +Volume = 10938.0382 +---------------- Step 1690000 ----- CPU = 9188.5846 (sec) ---------------- +TotEng = -3288.8058 KinEng = 629.5446 Temp = 291.7116 +PotEng = -3918.3504 E_bond = 0.5300 E_angle = 0.7327 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6837 +E_coul = 27020.1233 E_long = -31691.4201 Press = 725.9068 +Volume = 10711.3875 +---------------- Step 1695000 ----- CPU = 9216.4060 (sec) ---------------- +TotEng = -3300.2155 KinEng = 659.4407 Temp = 305.5645 +PotEng = -3959.6563 E_bond = 0.4229 E_angle = 0.7112 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2457 +E_coul = 26968.9555 E_long = -31692.9916 Press = 332.6153 +Volume = 10907.4769 +adapt lambda = 0.15 q1 = -0.036 q2 = 0.009 +---------------- Step 1700000 ----- CPU = 9243.9200 (sec) ---------------- +TotEng = -3309.1481 KinEng = 652.7160 Temp = 302.4485 +PotEng = -3961.8640 E_bond = 1.2241 E_angle = 1.1766 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4230 +E_coul = 27005.0243 E_long = -31695.7120 Press = -38.4830 +Volume = 10805.5542 +---------------- Step 1705000 ----- CPU = 9269.7589 (sec) ---------------- +TotEng = -3294.9945 KinEng = 637.9100 Temp = 295.5878 +PotEng = -3932.9045 E_bond = 1.2484 E_angle = 0.7656 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.1756 +E_coul = 27043.8591 E_long = -31692.9533 Press = -704.2546 +Volume = 10962.0264 +---------------- Step 1710000 ----- CPU = 9295.3176 (sec) ---------------- +TotEng = -3321.9762 KinEng = 633.1118 Temp = 293.3645 +PotEng = -3955.0880 E_bond = 0.6824 E_angle = 1.4965 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4353 +E_coul = 26976.0699 E_long = -31693.7721 Press = 423.3486 +Volume = 10820.5213 +---------------- Step 1715000 ----- CPU = 9321.3980 (sec) ---------------- +TotEng = -3300.0521 KinEng = 649.8249 Temp = 301.1088 +PotEng = -3949.8770 E_bond = 1.0138 E_angle = 0.8087 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4958 +E_coul = 27000.8518 E_long = -31694.0472 Press = 737.4936 +Volume = 10569.7458 +---------------- Step 1720000 ----- CPU = 9347.8896 (sec) ---------------- +TotEng = -3355.7806 KinEng = 619.0312 Temp = 286.8400 +PotEng = -3974.8118 E_bond = 1.1045 E_angle = 0.8439 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.7078 +E_coul = 26948.9336 E_long = -31694.4017 Press = -120.5541 +Volume = 11221.1150 +---------------- Step 1725000 ----- CPU = 9374.8937 (sec) ---------------- +TotEng = -3317.5418 KinEng = 654.4073 Temp = 303.2322 +PotEng = -3971.9490 E_bond = 0.6315 E_angle = 1.2353 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.7287 +E_coul = 26937.1858 E_long = -31691.7303 Press = 553.7391 +Volume = 10940.5987 +---------------- Step 1730000 ----- CPU = 9402.5626 (sec) ---------------- +TotEng = -3272.4070 KinEng = 655.0617 Temp = 303.5354 +PotEng = -3927.4686 E_bond = 1.7287 E_angle = 0.5403 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.1823 +E_coul = 26986.0496 E_long = -31692.9695 Press = 1088.0923 +Volume = 10838.7795 +---------------- Step 1735000 ----- CPU = 9430.4645 (sec) ---------------- +TotEng = -3304.3714 KinEng = 646.5847 Temp = 299.6074 +PotEng = -3950.9561 E_bond = 0.5396 E_angle = 1.1586 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.3805 +E_coul = 27054.6712 E_long = -31694.7061 Press = -1304.6824 +Volume = 11151.8469 +---------------- Step 1740000 ----- CPU = 9458.1483 (sec) ---------------- +TotEng = -3241.2292 KinEng = 679.6538 Temp = 314.9306 +PotEng = -3920.8830 E_bond = 0.8130 E_angle = 0.8125 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5916 +E_coul = 27057.4829 E_long = -31693.5830 Press = -354.5453 +Volume = 10990.5783 +---------------- Step 1745000 ----- CPU = 9486.2430 (sec) ---------------- +TotEng = -3273.2780 KinEng = 662.6984 Temp = 307.0740 +PotEng = -3935.9763 E_bond = 1.1023 E_angle = 1.6597 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.4264 +E_coul = 26999.2455 E_long = -31695.4103 Press = 294.3278 +Volume = 11142.4575 +---------------- Step 1750000 ----- CPU = 9514.1268 (sec) ---------------- +TotEng = -3303.4260 KinEng = 668.9457 Temp = 309.9688 +PotEng = -3972.3717 E_bond = 1.0004 E_angle = 0.8454 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.9453 +E_coul = 26946.0620 E_long = -31694.2248 Press = 545.4658 +Volume = 10933.1198 +---------------- Step 1755000 ----- CPU = 9542.1166 (sec) ---------------- +TotEng = -3300.9339 KinEng = 624.1870 Temp = 289.2290 +PotEng = -3925.1209 E_bond = 1.4277 E_angle = 0.5380 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.9949 +E_coul = 27047.2760 E_long = -31695.3574 Press = -312.8885 +Volume = 10888.2599 +---------------- Step 1760000 ----- CPU = 9570.2965 (sec) ---------------- +TotEng = -3244.7322 KinEng = 672.0653 Temp = 311.4143 +PotEng = -3916.7975 E_bond = 0.3596 E_angle = 0.4260 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 664.3163 +E_coul = 27113.4642 E_long = -31695.3635 Press = -1094.2782 +Volume = 10986.7235 +---------------- Step 1765000 ----- CPU = 9597.6784 (sec) ---------------- +TotEng = -3353.3926 KinEng = 631.1096 Temp = 292.4367 +PotEng = -3984.5022 E_bond = 1.6256 E_angle = 1.0877 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.2594 +E_coul = 26927.8180 E_long = -31692.2929 Press = 370.2214 +Volume = 10980.1018 +---------------- Step 1770000 ----- CPU = 9624.9979 (sec) ---------------- +TotEng = -3259.7322 KinEng = 662.6865 Temp = 307.0685 +PotEng = -3922.4187 E_bond = 0.1556 E_angle = 0.7784 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3951 +E_coul = 27017.4288 E_long = -31692.1767 Press = 463.0255 +Volume = 10871.8547 +---------------- Step 1775000 ----- CPU = 9653.7777 (sec) ---------------- +TotEng = -3317.4438 KinEng = 647.2289 Temp = 299.9059 +PotEng = -3964.6727 E_bond = 1.6656 E_angle = 0.5574 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.0622 +E_coul = 26977.0735 E_long = -31693.0314 Press = 222.9508 +Volume = 10776.1018 +---------------- Step 1780000 ----- CPU = 9681.4456 (sec) ---------------- +TotEng = -3438.1042 KinEng = 581.2978 Temp = 269.3555 +PotEng = -4019.4020 E_bond = 2.1546 E_angle = 0.3371 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.1081 +E_coul = 26887.1902 E_long = -31694.1921 Press = -136.2600 +Volume = 11100.8325 +---------------- Step 1785000 ----- CPU = 9708.7042 (sec) ---------------- +TotEng = -3399.5770 KinEng = 620.5203 Temp = 287.5300 +PotEng = -4020.0973 E_bond = 1.5093 E_angle = 0.2467 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.2938 +E_coul = 26892.0903 E_long = -31697.2374 Press = -351.1895 +Volume = 11259.0041 +---------------- Step 1790000 ----- CPU = 9736.0666 (sec) ---------------- +TotEng = -3345.4048 KinEng = 629.3299 Temp = 291.6121 +PotEng = -3974.7347 E_bond = 0.2266 E_angle = 1.2544 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.2166 +E_coul = 26984.1513 E_long = -31696.5836 Press = -417.5990 +Volume = 10897.4907 +---------------- Step 1795000 ----- CPU = 9763.2131 (sec) ---------------- +TotEng = -3391.3031 KinEng = 611.0670 Temp = 283.1496 +PotEng = -4002.3701 E_bond = 0.6882 E_angle = 0.7071 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3859 +E_coul = 26915.5976 E_long = -31696.7489 Press = -18.1320 +Volume = 10980.6649 +adapt lambda = 0.1 q1 = -0.024 q2 = 0.006 +---------------- Step 1800000 ----- CPU = 9790.8026 (sec) ---------------- +TotEng = -3347.0349 KinEng = 651.6845 Temp = 301.9705 +PotEng = -3998.7194 E_bond = 0.6503 E_angle = 0.8473 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9263 +E_coul = 26912.4400 E_long = -31696.5833 Press = 709.3748 +Volume = 10839.0112 +---------------- Step 1805000 ----- CPU = 9816.7793 (sec) ---------------- +TotEng = -3309.6117 KinEng = 653.5042 Temp = 302.8137 +PotEng = -3963.1159 E_bond = 0.8035 E_angle = 0.4594 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.4541 +E_coul = 26932.9873 E_long = -31692.8202 Press = 1475.1309 +Volume = 10657.5715 +---------------- Step 1810000 ----- CPU = 9842.7107 (sec) ---------------- +TotEng = -3270.4005 KinEng = 643.6039 Temp = 298.2262 +PotEng = -3914.0045 E_bond = 0.9671 E_angle = 0.5689 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5501 +E_coul = 27002.8067 E_long = -31692.8973 Press = 764.1031 +Volume = 11026.0848 +---------------- Step 1815000 ----- CPU = 9868.0941 (sec) ---------------- +TotEng = -3305.2940 KinEng = 638.0770 Temp = 295.6652 +PotEng = -3943.3710 E_bond = 0.6644 E_angle = 0.5884 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0541 +E_coul = 27018.2812 E_long = -31695.9591 Press = -152.1781 +Volume = 10968.6913 +---------------- Step 1820000 ----- CPU = 9894.0101 (sec) ---------------- +TotEng = -3311.2948 KinEng = 640.7117 Temp = 296.8861 +PotEng = -3952.0065 E_bond = 0.5235 E_angle = 0.4325 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 846.7684 +E_coul = 26891.6744 E_long = -31691.4053 Press = 1916.1600 +Volume = 10977.9854 +---------------- Step 1825000 ----- CPU = 9922.0284 (sec) ---------------- +TotEng = -3301.4206 KinEng = 639.4269 Temp = 296.2907 +PotEng = -3940.8475 E_bond = 1.1526 E_angle = 0.7109 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1189 +E_coul = 26992.4288 E_long = -31695.2586 Press = 305.0582 +Volume = 10873.4640 +---------------- Step 1830000 ----- CPU = 9950.5425 (sec) ---------------- +TotEng = -3276.5336 KinEng = 680.1718 Temp = 315.1706 +PotEng = -3956.7054 E_bond = 1.7491 E_angle = 0.7564 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5473 +E_coul = 26977.4424 E_long = -31695.2007 Press = 254.7271 +Volume = 10937.9890 +---------------- Step 1835000 ----- CPU = 9979.0008 (sec) ---------------- +TotEng = -3382.9922 KinEng = 610.1130 Temp = 282.7076 +PotEng = -3993.1053 E_bond = 1.3903 E_angle = 0.6157 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3590 +E_coul = 26917.0639 E_long = -31694.5341 Press = 377.3641 +Volume = 10908.6038 +---------------- Step 1840000 ----- CPU = 10006.8487 (sec) ---------------- +TotEng = -3331.4987 KinEng = 630.0168 Temp = 291.9303 +PotEng = -3961.5155 E_bond = 1.2377 E_angle = 0.4966 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.6065 +E_coul = 27046.0740 E_long = -31696.9303 Press = -945.1097 +Volume = 10856.6786 +---------------- Step 1845000 ----- CPU = 10034.6905 (sec) ---------------- +TotEng = -3313.0010 KinEng = 629.7812 Temp = 291.8212 +PotEng = -3942.7821 E_bond = 1.0912 E_angle = 1.1634 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9050 +E_coul = 27000.0891 E_long = -31697.0309 Press = 122.6129 +Volume = 11073.6072 +---------------- Step 1850000 ----- CPU = 10062.5654 (sec) ---------------- +TotEng = -3289.7438 KinEng = 651.1429 Temp = 301.7196 +PotEng = -3940.8868 E_bond = 1.3044 E_angle = 0.3068 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.4581 +E_coul = 27031.8286 E_long = -31697.7847 Press = -190.3337 +Volume = 10869.5661 +---------------- Step 1855000 ----- CPU = 10090.2962 (sec) ---------------- +TotEng = -3287.9622 KinEng = 637.2101 Temp = 295.2635 +PotEng = -3925.1723 E_bond = 1.4071 E_angle = 0.7430 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.4194 +E_coul = 26975.9623 E_long = -31697.7041 Press = 1449.4967 +Volume = 10839.2812 +---------------- Step 1860000 ----- CPU = 10118.1461 (sec) ---------------- +TotEng = -3330.3482 KinEng = 656.6235 Temp = 304.2591 +PotEng = -3986.9716 E_bond = 1.9704 E_angle = 0.6207 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.0532 +E_coul = 26939.3300 E_long = -31692.9460 Press = 257.5119 +Volume = 10929.9502 +---------------- Step 1865000 ----- CPU = 10145.7839 (sec) ---------------- +TotEng = -3358.0468 KinEng = 639.8720 Temp = 296.4970 +PotEng = -3997.9188 E_bond = 1.7859 E_angle = 0.7235 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.4079 +E_coul = 26906.9449 E_long = -31696.7809 Press = 606.8042 +Volume = 10891.0017 +---------------- Step 1870000 ----- CPU = 10173.5269 (sec) ---------------- +TotEng = -3307.0336 KinEng = 639.8066 Temp = 296.4666 +PotEng = -3946.8402 E_bond = 1.5260 E_angle = 0.6484 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.2406 +E_coul = 26961.4956 E_long = -31693.7507 Press = 958.7679 +Volume = 10767.6475 +---------------- Step 1875000 ----- CPU = 10201.8272 (sec) ---------------- +TotEng = -3262.6682 KinEng = 633.0086 Temp = 293.3167 +PotEng = -3895.6767 E_bond = 2.3357 E_angle = 0.8416 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.7952 +E_coul = 27068.0017 E_long = -31692.6510 Press = 99.6303 +Volume = 11027.6060 +---------------- Step 1880000 ----- CPU = 10229.5132 (sec) ---------------- +TotEng = -3334.6543 KinEng = 630.2332 Temp = 292.0306 +PotEng = -3964.8874 E_bond = 1.6438 E_angle = 0.6889 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.2938 +E_coul = 27027.7180 E_long = -31695.2319 Press = -878.2856 +Volume = 10808.0121 +---------------- Step 1885000 ----- CPU = 10257.7794 (sec) ---------------- +TotEng = -3298.6546 KinEng = 640.3712 Temp = 296.7283 +PotEng = -3939.0258 E_bond = 1.3871 E_angle = 0.5255 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2561 +E_coul = 26999.8288 E_long = -31694.0233 Press = 228.1861 +Volume = 11064.2807 +---------------- Step 1890000 ----- CPU = 10285.3163 (sec) ---------------- +TotEng = -3333.8996 KinEng = 641.3522 Temp = 297.1828 +PotEng = -3975.2518 E_bond = 0.5412 E_angle = 1.4360 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4028 +E_coul = 26963.3622 E_long = -31695.9940 Press = -10.8904 +Volume = 10868.6574 +---------------- Step 1895000 ----- CPU = 10312.4909 (sec) ---------------- +TotEng = -3284.5734 KinEng = 634.4834 Temp = 294.0000 +PotEng = -3919.0567 E_bond = 1.8230 E_angle = 1.3661 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.4416 +E_coul = 27056.8328 E_long = -31693.5202 Press = -189.8063 +Volume = 10836.1757 +adapt lambda = 0.05 q1 = -0.012 q2 = 0.003 +---------------- Step 1900000 ----- CPU = 10339.9085 (sec) ---------------- +TotEng = -3340.7722 KinEng = 612.1878 Temp = 283.6690 +PotEng = -3952.9600 E_bond = 1.1021 E_angle = 1.1174 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5048 +E_coul = 27032.7959 E_long = -31692.4803 Press = -742.0718 +Volume = 10965.7934 +---------------- Step 1905000 ----- CPU = 10365.7756 (sec) ---------------- +TotEng = -3257.4569 KinEng = 670.4707 Temp = 310.6754 +PotEng = -3927.9276 E_bond = 1.8840 E_angle = 1.2782 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7174 +E_coul = 27002.3144 E_long = -31694.1216 Press = 552.4639 +Volume = 10944.5452 +---------------- Step 1910000 ----- CPU = 10391.6789 (sec) ---------------- +TotEng = -3348.9003 KinEng = 641.9619 Temp = 297.4654 +PotEng = -3990.8623 E_bond = 0.1772 E_angle = 0.5546 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.7291 +E_coul = 26898.9116 E_long = -31696.2348 Press = 1329.2372 +Volume = 10740.9392 +---------------- Step 1915000 ----- CPU = 10417.8228 (sec) ---------------- +TotEng = -3262.5910 KinEng = 678.8519 Temp = 314.5590 +PotEng = -3941.4429 E_bond = 1.7010 E_angle = 0.7428 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4975 +E_coul = 26990.9750 E_long = -31694.3592 Press = 936.8117 +Volume = 10689.1874 +---------------- Step 1920000 ----- CPU = 10443.8458 (sec) ---------------- +TotEng = -3317.0347 KinEng = 640.8856 Temp = 296.9666 +PotEng = -3957.9203 E_bond = 0.5548 E_angle = 1.1697 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.2388 +E_coul = 27061.8901 E_long = -31691.7736 Press = -1506.4688 +Volume = 11053.9327 +---------------- Step 1925000 ----- CPU = 10471.2334 (sec) ---------------- +TotEng = -3288.4613 KinEng = 616.8887 Temp = 285.8472 +PotEng = -3905.3500 E_bond = 1.2432 E_angle = 0.7815 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.7944 +E_coul = 27098.5591 E_long = -31694.7282 Press = -696.2575 +Volume = 10864.1484 +---------------- Step 1930000 ----- CPU = 10498.9084 (sec) ---------------- +TotEng = -3229.4423 KinEng = 637.0457 Temp = 295.1874 +PotEng = -3866.4880 E_bond = 1.2426 E_angle = 1.0901 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0961 +E_coul = 27090.0398 E_long = -31691.9568 Press = 349.0067 +Volume = 11064.1277 +---------------- Step 1935000 ----- CPU = 10526.6916 (sec) ---------------- +TotEng = -3315.6909 KinEng = 616.5505 Temp = 285.6905 +PotEng = -3932.2414 E_bond = 0.2956 E_angle = 0.9786 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.8529 +E_coul = 27054.0130 E_long = -31695.3816 Press = -613.4715 +Volume = 11073.8001 +---------------- Step 1940000 ----- CPU = 10555.4330 (sec) ---------------- +TotEng = -3261.0461 KinEng = 637.8521 Temp = 295.5610 +PotEng = -3898.8982 E_bond = 1.0795 E_angle = 1.4805 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.4983 +E_coul = 27091.2752 E_long = -31692.2317 Press = -400.8613 +Volume = 11038.6609 +---------------- Step 1945000 ----- CPU = 10583.2109 (sec) ---------------- +TotEng = -3265.6697 KinEng = 658.2277 Temp = 305.0024 +PotEng = -3923.8975 E_bond = 0.5368 E_angle = 1.2174 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.2241 +E_coul = 27028.3227 E_long = -31689.1984 Press = 363.0319 +Volume = 10793.1396 +---------------- Step 1950000 ----- CPU = 10611.1287 (sec) ---------------- +TotEng = -3303.6923 KinEng = 659.0446 Temp = 305.3810 +PotEng = -3962.7369 E_bond = 1.2993 E_angle = 0.8733 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3106 +E_coul = 27002.6568 E_long = -31694.8769 Press = -118.7128 +Volume = 10727.2248 +---------------- Step 1955000 ----- CPU = 10638.5453 (sec) ---------------- +TotEng = -3310.0862 KinEng = 672.6446 Temp = 311.6828 +PotEng = -3982.7308 E_bond = 1.5408 E_angle = 0.7557 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6525 +E_coul = 26974.5776 E_long = -31694.2573 Press = 83.5884 +Volume = 10769.8472 +---------------- Step 1960000 ----- CPU = 10665.9763 (sec) ---------------- +TotEng = -3340.7314 KinEng = 646.3661 Temp = 299.5061 +PotEng = -3987.0974 E_bond = 0.4475 E_angle = 0.5082 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.1982 +E_coul = 26983.0039 E_long = -31698.2551 Press = -464.9030 +Volume = 10913.3865 +---------------- Step 1965000 ----- CPU = 10693.1937 (sec) ---------------- +TotEng = -3292.4360 KinEng = 635.1730 Temp = 294.3196 +PotEng = -3927.6089 E_bond = 2.3672 E_angle = 0.3545 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5113 +E_coul = 27006.8838 E_long = -31695.7257 Press = 237.8672 +Volume = 11017.4316 +---------------- Step 1970000 ----- CPU = 10721.4335 (sec) ---------------- +TotEng = -3327.0402 KinEng = 639.7094 Temp = 296.4216 +PotEng = -3966.7497 E_bond = 2.3892 E_angle = 0.9228 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.1526 +E_coul = 27001.7200 E_long = -31694.9343 Press = -853.8948 +Volume = 10903.0780 +---------------- Step 1975000 ----- CPU = 10748.7986 (sec) ---------------- +TotEng = -3306.1302 KinEng = 612.3967 Temp = 283.7658 +PotEng = -3918.5269 E_bond = 0.3173 E_angle = 0.3563 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.3342 +E_coul = 27088.5416 E_long = -31696.0764 Press = -1107.9987 +Volume = 11177.2929 +---------------- Step 1980000 ----- CPU = 10776.4316 (sec) ---------------- +TotEng = -3261.2720 KinEng = 641.0701 Temp = 297.0521 +PotEng = -3902.3421 E_bond = 1.3948 E_angle = 0.7233 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 666.2835 +E_coul = 27123.6189 E_long = -31694.3626 Press = -1241.0354 +Volume = 11193.4349 +---------------- Step 1985000 ----- CPU = 10803.8179 (sec) ---------------- +TotEng = -3315.3221 KinEng = 636.4179 Temp = 294.8964 +PotEng = -3951.7400 E_bond = 1.7347 E_angle = 0.6400 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0718 +E_coul = 26992.0020 E_long = -31697.1885 Press = 156.5247 +Volume = 11046.2312 +---------------- Step 1990000 ----- CPU = 10831.2070 (sec) ---------------- +TotEng = -3339.7769 KinEng = 634.6947 Temp = 294.0979 +PotEng = -3974.4716 E_bond = 0.4911 E_angle = 0.6085 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3525 +E_coul = 26949.4851 E_long = -31693.4088 Press = 350.3066 +Volume = 10911.5848 +---------------- Step 1995000 ----- CPU = 10859.8571 (sec) ---------------- +TotEng = -3313.8312 KinEng = 621.9261 Temp = 288.1814 +PotEng = -3935.7573 E_bond = 0.5607 E_angle = 0.7331 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.6502 +E_coul = 26961.7293 E_long = -31695.4306 Press = 1233.2052 +Volume = 10833.6584 +adapt lambda = 0 q1 = -0 q2 = 0 +---------------- Step 2000000 ----- CPU = 10887.3184 (sec) ---------------- +TotEng = -3295.6022 KinEng = 661.1299 Temp = 306.3472 +PotEng = -3956.7321 E_bond = 1.2693 E_angle = 0.8105 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8149 +E_coul = 26984.9878 E_long = -31693.6146 Press = 627.0608 +Volume = 10755.0226 +Loop time of 10887.3 on 12 procs (12 MPI x 1 OpenMP) for 2000000 steps with 1085 atoms -Pair time (%) = 17737.7 (74.5917) -Bond time (%) = 2.85544 (0.0120079) -Kspce time (%) = 2801.04 (11.7791) -Neigh time (%) = 653.762 (2.74924) -Comm time (%) = 907.084 (3.81453) -Outpt time (%) = 0.0963084 (0.000405003) -Other time (%) = 1677.19 (7.05304) +Pair time (%) = 7355.59 (67.5611) +Bond time (%) = 1.49825 (0.0137615) +Kspce time (%) = 1771.67 (16.2728) +Neigh time (%) = 139.298 (1.27945) +Comm time (%) = 611.729 (5.61873) +Outpt time (%) = 0.0604326 (0.000555073) +Other time (%) = 1007.46 (9.25356) -Nlocal: 180.833 ave 188 max 172 min -Histogram: 1 0 0 2 0 0 1 0 0 2 -Nghost: 5053.83 ave 5092 max 5026 min -Histogram: 1 2 0 1 0 0 0 1 0 1 -Neighs: 68653.7 ave 72070 max 65812 min -Histogram: 1 0 1 1 0 1 1 0 0 1 +Nlocal: 90.4167 ave 104 max 78 min +Histogram: 1 1 0 2 3 2 0 2 0 1 +Nghost: 3967.25 ave 4032 max 3903 min +Histogram: 2 1 0 3 0 0 1 2 2 1 +Neighs: 35076 ave 40309 max 29087 min +Histogram: 1 0 1 1 5 0 0 1 1 2 -Total # of neighbors = 411922 -Ave neighs/atom = 379.652 +Total # of neighbors = 420912 +Ave neighs/atom = 387.937 Ave special neighs/atom = 2.00922 -Neighbor list builds = 198252 -Dangerous builds = 23287 +Neighbor list builds = 80745 +Dangerous builds = 0 # write_restart restart.*.lmp write_data data.*.lmp PPPM initialization ... - G vector (1/distance) = 0.285652 + extracting TIP4P info from pair style + G vector (1/distance) = 0.286206 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.014586 - estimated relative force accuracy = 4.39253e-05 + estimated absolute RMS force accuracy = 0.0142783 + estimated relative force accuracy = 4.29986e-05 using double precision FFTs - 3d grid and FFT values/proc = 3696 675 + 3d grid and FFT values/proc = 2352 450 diff --git a/lib/gpu/lal_coul_dsf.cu b/lib/gpu/lal_coul_dsf.cu index 56b3a531bc..fc5bf5f138 100644 --- a/lib/gpu/lal_coul_dsf.cu +++ b/lib/gpu/lal_coul_dsf.cu @@ -81,7 +81,7 @@ __kernel void k_coul_dsf(const __global numtyp4 *restrict x_, int j=dev_packed[nbor]; numtyp factor_coul, r, prefactor, erfcc; - factor_coul = sp_lj[sbmask(j)]; + factor_coul = (numtyp)1.0-sp_lj[sbmask(j)]; j &= NEIGHMASK; numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; @@ -98,12 +98,12 @@ __kernel void k_coul_dsf(const __global numtyp4 *restrict x_, r = ucl_sqrt(rsq); fetch(prefactor,j,q_tex); - prefactor *= factor_coul * qqrd2e*qtmp/r; + prefactor *= qqrd2e*qtmp/r; numtyp erfcd = ucl_exp(-alpha*alpha*rsq); numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*alpha*r); erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; forcecoul = prefactor * (erfcc + (numtyp)2.0*alpha/MY_PIS*r*erfcd + - rsq*f_shift); + rsq*f_shift-factor_coul); force = forcecoul * r2inv; @@ -112,10 +112,8 @@ __kernel void k_coul_dsf(const __global numtyp4 *restrict x_, f.z+=delz*force; if (eflag>0) { - if (rsq < cut_coulsq) { - numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift); - e_coul += e; - } + numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift-factor_coul); + e_coul += e; } if (vflag>0) { virial[0] += delx*delx*force; @@ -182,7 +180,7 @@ __kernel void k_coul_dsf_fast(const __global numtyp4 *restrict x_, int j=dev_packed[nbor]; numtyp factor_coul, r, prefactor, erfcc; - factor_coul = sp_lj[sbmask(j)]; + factor_coul = (numtyp)1.0-sp_lj[sbmask(j)]; j &= NEIGHMASK; numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; @@ -199,12 +197,12 @@ __kernel void k_coul_dsf_fast(const __global numtyp4 *restrict x_, r = ucl_sqrt(rsq); fetch(prefactor,j,q_tex); - prefactor *= factor_coul * qqrd2e*qtmp/r; + prefactor *= qqrd2e*qtmp/r; numtyp erfcd = ucl_exp(-alpha*alpha*rsq); numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*alpha*r); erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; forcecoul = prefactor * (erfcc + (numtyp)2.0*alpha/MY_PIS*r*erfcd + - rsq*f_shift); + rsq*f_shift-factor_coul); force = forcecoul * r2inv; @@ -213,10 +211,8 @@ __kernel void k_coul_dsf_fast(const __global numtyp4 *restrict x_, f.z+=delz*force; if (eflag>0) { - if (rsq < cut_coulsq) { - numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift); - e_coul += e; - } + numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift-factor_coul); + e_coul += e; } if (vflag>0) { virial[0] += delx*delx*force; diff --git a/lib/gpu/lal_lj_dsf.cu b/lib/gpu/lal_lj_dsf.cu index baec741e29..5e0cd4aca9 100644 --- a/lib/gpu/lal_lj_dsf.cu +++ b/lib/gpu/lal_lj_dsf.cu @@ -89,7 +89,7 @@ __kernel void k_lj_dsf(const __global numtyp4 *restrict x_, numtyp factor_lj, factor_coul, r, prefactor, erfcc; factor_lj = sp_lj[sbmask(j)]; - factor_coul = sp_lj[sbmask(j)+4]; + factor_coul = (numtyp)1.0-sp_lj[sbmask(j)+4]; j &= NEIGHMASK; numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; @@ -115,12 +115,12 @@ __kernel void k_lj_dsf(const __global numtyp4 *restrict x_, if (rsq < cut_coulsq) { r = ucl_sqrt(rsq); fetch(prefactor,j,q_tex); - prefactor *= factor_coul * qqrd2e*qtmp/r; + prefactor *= qqrd2e*qtmp/r; numtyp erfcd = ucl_exp(-alpha*alpha*rsq); numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*alpha*r); erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; forcecoul = prefactor * (erfcc + (numtyp)2.0*alpha/MY_PIS*r*erfcd + - rsq*f_shift); + rsq*f_shift-factor_coul); } else forcecoul = (numtyp)0.0; @@ -132,7 +132,7 @@ __kernel void k_lj_dsf(const __global numtyp4 *restrict x_, if (eflag>0) { if (rsq < cut_coulsq) { - numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift); + numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift-factor_coul); e_coul += e; } if (rsq < lj1[mtype].z) { @@ -217,7 +217,7 @@ __kernel void k_lj_dsf_fast(const __global numtyp4 *restrict x_, numtyp factor_lj, factor_coul, r, prefactor, erfcc; factor_lj = sp_lj[sbmask(j)]; - factor_coul = sp_lj[sbmask(j)+4]; + factor_coul = (numtyp)1.0-sp_lj[sbmask(j)+4]; j &= NEIGHMASK; numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; @@ -242,12 +242,12 @@ __kernel void k_lj_dsf_fast(const __global numtyp4 *restrict x_, if (rsq < cut_coulsq) { r = ucl_sqrt(rsq); fetch(prefactor,j,q_tex); - prefactor *= factor_coul * qqrd2e*qtmp/r; + prefactor *= qqrd2e*qtmp/r; numtyp erfcd = ucl_exp(-alpha*alpha*rsq); numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*alpha*r); erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; forcecoul = prefactor * (erfcc + (numtyp)2.0*alpha/MY_PIS*r*erfcd + - rsq*f_shift); + rsq*f_shift-factor_coul); } else forcecoul = (numtyp)0.0; @@ -259,7 +259,7 @@ __kernel void k_lj_dsf_fast(const __global numtyp4 *restrict x_, if (eflag>0) { if (rsq < cut_coulsq) { - numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift); + numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift-factor_coul); e_coul += e; } if (rsq < lj1[mtype].z) { diff --git a/src/GPU/pair_coul_dsf_gpu.cpp b/src/GPU/pair_coul_dsf_gpu.cpp index 8b5985e8c6..55e398738b 100644 --- a/src/GPU/pair_coul_dsf_gpu.cpp +++ b/src/GPU/pair_coul_dsf_gpu.cpp @@ -203,7 +203,7 @@ void PairCoulDSFGPU::cpu_compute(int start, int inum, int eflag, int vflag, int i,j,ii,jj,jnum; double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair; double r,rsq,r2inv,forcecoul,factor_coul; - double prefactor,erfcc,erfcd,e_self,t; + double prefactor,erfcc,erfcd,t; int *jlist; ecoul = 0.0; @@ -227,7 +227,7 @@ void PairCoulDSFGPU::cpu_compute(int start, int inum, int eflag, int vflag, jnum = numneigh[i]; if (evflag) { - e_self = -(e_shift/2.0 + alpha/MY_PIS) * qtmp*qtmp*qqrd2e; + double e_self = -(e_shift/2.0 + alpha/MY_PIS) * qtmp*qtmp*qqrd2e; ev_tally(i,i,nlocal,0,0.0,e_self,0.0,0.0,0.0,0.0); } @@ -244,13 +244,14 @@ void PairCoulDSFGPU::cpu_compute(int start, int inum, int eflag, int vflag, if (rsq < cut_coulsq) { r2inv = 1.0/rsq; r = sqrt(rsq); - prefactor = factor_coul * qqrd2e*qtmp*q[j]/r; + prefactor = qqrd2e*qtmp*q[j]/r; erfcd = exp(-alpha*alpha*r*r); t = 1.0 / (1.0 + EWALD_P*alpha*r); erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + r*f_shift) * r; - + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; + fpair = forcecoul * r2inv; f[i][0] += delx*fpair; f[i][1] += dely*fpair; @@ -259,6 +260,7 @@ void PairCoulDSFGPU::cpu_compute(int start, int inum, int eflag, int vflag, if (eflag) { if (rsq < cut_coulsq) { ecoul = prefactor * (erfcc - r*e_shift - rsq*f_shift); + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; } else ecoul = 0.0; } diff --git a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp index 954b89d770..b1d48bd968 100644 --- a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp @@ -205,7 +205,7 @@ void PairLJCutCoulDSFGPU::cpu_compute(int start, int inum, int eflag, int vflag, int i,j,ii,jj,jnum,itype,jtype; double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; double r,rsq,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj; - double prefactor,erfcc,erfcd,e_self,t; + double prefactor,erfcc,erfcd,t; int *jlist; evdwl = ecoul = 0.0; @@ -232,7 +232,7 @@ void PairLJCutCoulDSFGPU::cpu_compute(int start, int inum, int eflag, int vflag, jnum = numneigh[i]; if (evflag) { - e_self = -(e_shift/2.0 + alpha/MY_PIS) * qtmp*qtmp*qqrd2e; + double e_self = -(e_shift/2.0 + alpha/MY_PIS) * qtmp*qtmp*qqrd2e; ev_tally(i,i,nlocal,0,0.0,e_self,0.0,0.0,0.0,0.0); } @@ -258,12 +258,13 @@ void PairLJCutCoulDSFGPU::cpu_compute(int start, int inum, int eflag, int vflag, if (rsq < cut_coulsq) { r = sqrt(rsq); - prefactor = factor_coul * qqrd2e*qtmp*q[j]/r; + prefactor = qqrd2e*qtmp*q[j]/r; erfcd = exp(-alpha*alpha*r*r); t = 1.0 / (1.0 + EWALD_P*alpha*r); erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + r*f_shift) * r; + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; } fpair = (forcecoul + factor_lj*forcelj) * r2inv; @@ -280,6 +281,7 @@ void PairLJCutCoulDSFGPU::cpu_compute(int start, int inum, int eflag, int vflag, if (rsq < cut_coulsq) { ecoul = prefactor * (erfcc - r*e_shift - rsq*f_shift); + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; } else ecoul = 0.0; } diff --git a/src/USER-OMP/pair_born_coul_wolf_omp.cpp b/src/USER-OMP/pair_born_coul_wolf_omp.cpp index 761e313e7f..7c06087179 100644 --- a/src/USER-OMP/pair_born_coul_wolf_omp.cpp +++ b/src/USER-OMP/pair_born_coul_wolf_omp.cpp @@ -125,7 +125,7 @@ void PairBornCoulWolfOMP::eval(int iifrom, int iito, ThrData * const thr) qisq = qtmp*qtmp; e_self = -(e_shift/2.0 + alf/MY_PIS) * qisq*qqrd2e; - if (EVFLAG) ev_tally_thr(this,i,i,nlocal,0,0.0,e_self,0.0,0.0,0.0,0.0,thr); + if (EFLAG) ev_tally_thr(this,i,i,nlocal,0,0.0,e_self,0.0,0.0,0.0,0.0,thr); for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; diff --git a/src/USER-OMP/pair_coul_dsf_omp.cpp b/src/USER-OMP/pair_coul_dsf_omp.cpp index b91edb8e8b..846be4ceaa 100644 --- a/src/USER-OMP/pair_coul_dsf_omp.cpp +++ b/src/USER-OMP/pair_coul_dsf_omp.cpp @@ -138,14 +138,14 @@ void PairCoulDSFOMP::eval(int iifrom, int iito, ThrData * const thr) r2inv = 1.0/rsq; r = sqrt(rsq); - prefactor = factor_coul * qqrd2e*qtmp*q[j]/r; + prefactor = qqrd2e*qtmp*q[j]/r; erfcd = exp(-alpha*alpha*rsq); t = 1.0 / (1.0 + EWALD_P*alpha*r); erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + r*f_shift) * r; + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; fpair = forcecoul * r2inv; - if (EFLAG) ecoul = prefactor * (erfcc - r*e_shift - rsq*f_shift); fxtmp += delx*fpair; fytmp += dely*fpair; @@ -156,6 +156,11 @@ void PairCoulDSFOMP::eval(int iifrom, int iito, ThrData * const thr) f[j].z -= delz*fpair; } + if (EFLAG) { + ecoul = prefactor * (erfcc - r*e_shift - rsq*f_shift); + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; + } else ecoul = 0.0; + if (EVFLAG) ev_tally_thr(this, i,j,nlocal,NEWTON_PAIR, 0.0,ecoul,fpair,delx,dely,delz,thr); } diff --git a/src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp b/src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp index 18467e2ed2..c7ffc8ef89 100644 --- a/src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp +++ b/src/USER-OMP/pair_lj_cut_coul_dsf_omp.cpp @@ -122,7 +122,7 @@ void PairLJCutCoulDSFOMP::eval(int iifrom, int iito, ThrData * const thr) jnum = numneigh[i]; fxtmp=fytmp=fztmp=0.0; - if (EVFLAG) { + if (EFLAG) { double e_self = -(e_shift/2.0 + alpha/MY_PIS) * qtmp*qtmp*qqrd2e; ev_tally_thr(this,i,i,nlocal,0,0.0,e_self,0.0,0.0,0.0,0.0,thr); } @@ -145,19 +145,21 @@ void PairLJCutCoulDSFOMP::eval(int iifrom, int iito, ThrData * const thr) if (rsq < cut_ljsq[itype][jtype]) { r6inv = r2inv*r2inv*r2inv; forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]); - forcelj *= factor_lj; } else forcelj = 0.0; if (rsq < cut_coulsq) { r = sqrt(rsq); - prefactor = factor_coul * qqrd2e*qtmp*q[j]/r; + prefactor = qqrd2e*qtmp*q[j]/r; erfcd = exp(-alpha*alpha*r*r); t = 1.0 / (1.0 + EWALD_P*alpha*r); erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; - forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + - r*f_shift) * r; + forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + + r*f_shift) * r; + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; + fpair = forcecoul * r2inv; } else forcecoul = 0.0; - fpair = (forcecoul + forcelj) * r2inv; + + fpair = (forcecoul + factor_lj*forcelj) * r2inv; fxtmp += delx*fpair; fytmp += dely*fpair; @@ -171,12 +173,13 @@ void PairLJCutCoulDSFOMP::eval(int iifrom, int iito, ThrData * const thr) if (EFLAG) { if (rsq < cut_ljsq[itype][jtype]) { evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) - - offset[itype][jtype]; + offset[itype][jtype]; evdwl *= factor_lj; } else evdwl = 0.0; - if (rsq < cut_coulsq) { - ecoul = prefactor * (erfcc - r*e_shift - rsq*f_shift); + if (rsq < cut_coulsq) { + ecoul = prefactor * (erfcc - r*e_shift - rsq*f_shift); + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; } else ecoul = 0.0; } diff --git a/src/pair_born_coul_wolf.cpp b/src/pair_born_coul_wolf.cpp index 086d9ee576..3eb5973b08 100644 --- a/src/pair_born_coul_wolf.cpp +++ b/src/pair_born_coul_wolf.cpp @@ -115,7 +115,7 @@ void PairBornCoulWolf::compute(int eflag, int vflag) qisq = qtmp*qtmp; e_self = -(e_shift/2.0 + alf/MY_PIS) * qisq*qqrd2e; - if (evflag) ev_tally(i,i,nlocal,0,0.0,e_self,0.0,0.0,0.0,0.0); + if (eflag) ev_tally(i,i,nlocal,0,0.0,e_self,0.0,0.0,0.0,0.0); for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; diff --git a/src/pair_coul_dsf.cpp b/src/pair_coul_dsf.cpp index c765420ea6..2fa7b69fc9 100644 --- a/src/pair_coul_dsf.cpp +++ b/src/pair_coul_dsf.cpp @@ -67,7 +67,7 @@ void PairCoulDSF::compute(int eflag, int vflag) int i,j,ii,jj,inum,jnum; double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair; double r,rsq,r2inv,forcecoul,factor_coul; - double prefactor,erfcc,erfcd,e_self,t; + double prefactor,erfcc,erfcd,t; int *ilist,*jlist,*numneigh,**firstneigh; ecoul = 0.0; @@ -99,7 +99,7 @@ void PairCoulDSF::compute(int eflag, int vflag) jnum = numneigh[i]; if (eflag) { - e_self = -(e_shift/2.0 + alpha/MY_PIS) * qtmp*qtmp*qqrd2e; + double e_self = -(e_shift/2.0 + alpha/MY_PIS) * qtmp*qtmp*qqrd2e; ev_tally(i,i,nlocal,0,0.0,e_self,0.0,0.0,0.0,0.0); } @@ -117,14 +117,15 @@ void PairCoulDSF::compute(int eflag, int vflag) r2inv = 1.0/rsq; r = sqrt(rsq); - prefactor = factor_coul * qqrd2e*qtmp*q[j]/r; + prefactor = qqrd2e*qtmp*q[j]/r; erfcd = exp(-alpha*alpha*rsq); t = 1.0 / (1.0 + EWALD_P*alpha*r); erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + r*f_shift) * r; - + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; fpair = forcecoul * r2inv; + f[i][0] += delx*fpair; f[i][1] += dely*fpair; f[i][2] += delz*fpair; @@ -136,6 +137,7 @@ void PairCoulDSF::compute(int eflag, int vflag) if (eflag) { ecoul = prefactor * (erfcc - r*e_shift - rsq*f_shift); + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; } else ecoul = 0.0; if (evflag) ev_tally(i,j,nlocal,newton_pair, diff --git a/src/pair_coul_wolf.cpp b/src/pair_coul_wolf.cpp index 5260e4cf68..170f458346 100644 --- a/src/pair_coul_wolf.cpp +++ b/src/pair_coul_wolf.cpp @@ -133,11 +133,9 @@ void PairCoulWolf::compute(int eflag, int vflag) } if (eflag) { - if (rsq < cut_coulsq) { - ecoul = v_sh; - if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; - } else ecoul = 0.0; - } + ecoul = v_sh; + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; + } else ecoul = 0.0; if (evflag) ev_tally(i,j,nlocal,newton_pair, 0.0,ecoul,fpair,delx,dely,delz); diff --git a/src/pair_lj_cut_coul_dsf.cpp b/src/pair_lj_cut_coul_dsf.cpp index 0cebb4a845..3fed3738af 100644 --- a/src/pair_lj_cut_coul_dsf.cpp +++ b/src/pair_lj_cut_coul_dsf.cpp @@ -138,12 +138,14 @@ void PairLJCutCoulDSF::compute(int eflag, int vflag) if (rsq < cut_coulsq) { r = sqrt(rsq); - prefactor = factor_coul * qqrd2e*qtmp*q[j]/r; + prefactor = qqrd2e*qtmp*q[j]/r; erfcd = exp(-alpha*alpha*r*r); t = 1.0 / (1.0 + EWALD_P*alpha*r); erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd; forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + - r*f_shift) * r; + r*f_shift) * r; + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; + fpair = forcecoul * r2inv; } else forcecoul = 0.0; fpair = (forcecoul + factor_lj*forcelj) * r2inv; @@ -162,9 +164,10 @@ void PairLJCutCoulDSF::compute(int eflag, int vflag) offset[itype][jtype]; evdwl *= factor_lj; } else evdwl = 0.0; - + if (rsq < cut_coulsq) { ecoul = prefactor * (erfcc - r*e_shift - rsq*f_shift); + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; } else ecoul = 0.0; }