#------------------------------------------------------------------------------- # Stage 2.6: NVT integration for 2 ns with a timestep of 1 fs # Temperature 298.2 K #------------------------------------------------------------------------------- # Fix shake is needed for water in pcff+ fix shaken all shake .0001 20 50000 a 1 b 1 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 1000 = # of frozen angles find clusters CPU = 0.001 seconds reset_timestep 0 thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke thermo ${Nthermo} thermo 0 fix 1 movable nvt temp 298.2 298.2 100 drag 0.0 fix 2 movable ave/time 1 200000 200000 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy v_surfacetension file 2.6_averages.txt off 1 fix 3 movable ave/time 200 1 200 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy v_surfacetension file 2.6_instantaneous.txt restart 2000000 2.6.restart dump sci all custom 200000 2.6.xyz id mol type q xs ys zs timestep 1 run 2000000 generated 0 of 1 mixed pair_coeff terms from sixthpower mixing rule SHAKE stats (type/ave/delta/count) on step 0 1 0.97 1.67122e-12 3000 1 103.7 1.44667e-10 1000 Per MPI rank memory allocation (min/avg/max) = 8.79 | 8.796 | 8.804 Mbytes Step v_time Press Volume v_sysdensity Temp E_bond E_angle E_dihed E_impro E_vdwl E_coul E_tail E_long PotEng KinEng 0 1e-06 -443.5505 26763.922 1.1177434 293.40142 0 0 0 0 2712.8961 -13041.401 -116.16932 0 -10328.505 1748.2732 SHAKE stats (type/ave/delta/count) on step 50000 1 0.97 1.07878e-06 3000 1 103.7 9.77554e-05 1000 SHAKE stats (type/ave/delta/count) on step 100000 1 0.97 1.71273e-06 3000 1 103.7 0.000133217 1000 SHAKE stats (type/ave/delta/count) on step 150000 1 0.97 1.42979e-06 3000 1 103.7 8.93603e-05 1000 SHAKE stats (type/ave/delta/count) on step 200000 1 0.97 1.2003e-06 3000 1 103.7 0.00010498 1000 SHAKE stats (type/ave/delta/count) on step 250000 1 0.97 1.45345e-06 3000 1 103.7 0.000102301 1000 SHAKE stats (type/ave/delta/count) on step 300000 1 0.97 1.97075e-06 3000 1 103.7 0.000111243 1000 SHAKE stats (type/ave/delta/count) on step 350000 1 0.97 1.3982e-06 3000 1 103.7 0.000113106 1000 SHAKE stats (type/ave/delta/count) on step 400000 1 0.97 1.48269e-06 3000 1 103.7 0.000119219 1000 SHAKE stats (type/ave/delta/count) on step 450000 1 0.97 1.53176e-06 3000 1 103.7 0.000103606 1000 SHAKE stats (type/ave/delta/count) on step 500000 1 0.97 1.53747e-06 3000 1 103.7 0.000102103 1000 SHAKE stats (type/ave/delta/count) on step 550000 1 0.97 1.46013e-06 3000 1 103.7 9.84499e-05 1000 SHAKE stats (type/ave/delta/count) on step 600000 1 0.97 1.21963e-06 3000 1 103.7 9.29744e-05 1000 SHAKE stats (type/ave/delta/count) on step 650000 1 0.97 1.32278e-06 3000 1 103.7 0.000113193 1000 SHAKE stats (type/ave/delta/count) on step 700000 1 0.97 1.44559e-06 3000 1 103.7 9.93277e-05 1000 SHAKE stats (type/ave/delta/count) on step 750000 1 0.97 1.1727e-06 3000 1 103.7 9.5025e-05 1000 SHAKE stats (type/ave/delta/count) on step 800000 1 0.97 1.41562e-06 3000 1 103.7 9.43937e-05 1000 SHAKE stats (type/ave/delta/count) on step 850000 1 0.97 1.24836e-06 3000 1 103.7 9.55229e-05 1000 SHAKE stats (type/ave/delta/count) on step 900000 1 0.97 1.01904e-06 3000 1 103.7 9.26796e-05 1000 SHAKE stats (type/ave/delta/count) on step 950000 1 0.97 1.39031e-06 3000 1 103.7 9.94295e-05 1000 SHAKE stats (type/ave/delta/count) on step 1000000 1 0.97 1.35109e-06 3000 1 103.7 9.86247e-05 1000 SHAKE stats (type/ave/delta/count) on step 1050000 1 0.97 2.73745e-06 3000 1 103.7 0.000153106 1000 SHAKE stats (type/ave/delta/count) on step 1100000 1 0.97 1.19604e-06 3000 1 103.7 0.0001034 1000 SHAKE stats (type/ave/delta/count) on step 1150000 1 0.97 1.56969e-06 3000 1 103.7 0.000109792 1000 SHAKE stats (type/ave/delta/count) on step 1200000 1 0.97 1.22839e-06 3000 1 103.7 0.000125893 1000 SHAKE stats (type/ave/delta/count) on step 1250000 1 0.97 1.21518e-06 3000 1 103.7 8.64665e-05 1000 SHAKE stats (type/ave/delta/count) on step 1300000 1 0.97 1.42037e-06 3000 1 103.7 0.000109974 1000 SHAKE stats (type/ave/delta/count) on step 1350000 1 0.97 1.155e-06 3000 1 103.7 9.07315e-05 1000 SHAKE stats (type/ave/delta/count) on step 1400000 1 0.97 1.30888e-06 3000 1 103.7 0.000103115 1000 SHAKE stats (type/ave/delta/count) on step 1450000 1 0.97 1.6989e-06 3000 1 103.7 0.000111774 1000 SHAKE stats (type/ave/delta/count) on step 1500000 1 0.97 1.09e-06 3000 1 103.7 0.000102603 1000 SHAKE stats (type/ave/delta/count) on step 1550000 1 0.97 1.41178e-06 3000 1 103.7 9.784e-05 1000 SHAKE stats (type/ave/delta/count) on step 1600000 1 0.97 1.31548e-06 3000 1 103.7 0.000106518 1000 SHAKE stats (type/ave/delta/count) on step 1650000 1 0.97 1.3859e-06 3000 1 103.7 0.000137791 1000 SHAKE stats (type/ave/delta/count) on step 1700000 1 0.97 1.49634e-06 3000 1 103.7 9.28148e-05 1000 SHAKE stats (type/ave/delta/count) on step 1750000 1 0.97 1.33172e-06 3000 1 103.7 0.000104593 1000 SHAKE stats (type/ave/delta/count) on step 1800000 1 0.97 1.64952e-06 3000 1 103.7 0.000116364 1000 SHAKE stats (type/ave/delta/count) on step 1850000 1 0.97 1.36319e-06 3000 1 103.7 9.11465e-05 1000 SHAKE stats (type/ave/delta/count) on step 1900000 1 0.97 1.32547e-06 3000 1 103.7 9.99401e-05 1000 SHAKE stats (type/ave/delta/count) on step 1950000 1 0.97 1.33513e-06 3000 1 103.7 0.000107758 1000 SHAKE stats (type/ave/delta/count) on step 2000000 1 0.97 1.16305e-06 3000 1 103.7 9.58328e-05 1000 2000000 2000000 -3165.0128 26763.922 1.1177434 298.16469 0 0 0 0 2815.19 -16726.646 -116.16932 0 -13911.456 1776.6558 Loop time of 3021.37 on 32 procs for 2000000 steps with 3000 atoms Performance: 57.193 ns/day, 0.420 hours/ns, 661.952 timesteps/s 99.3% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1619.9 | 1833.3 | 2069.9 | 233.8 | 60.68 Bond | 1.1384 | 1.3646 | 1.9795 | 13.2 | 0.05 Neigh | 101.21 | 101.34 | 101.48 | 0.6 | 3.35 Comm | 407.68 | 624.65 | 844.3 | 386.1 | 20.67 Output | 0.0043531 | 0.0055861 | 0.0068386 | 1.0 | 0.00 Modify | 416.46 | 438.29 | 467.64 | 85.1 | 14.51 Other | | 22.45 | | | 0.74 Nlocal: 93.75 ave 106 max 83 min Histogram: 2 1 5 7 4 3 4 3 2 1 Nghost: 3864.62 ave 3882 max 3852 min Histogram: 5 2 2 5 6 4 4 1 1 2 Neighs: 33261.1 ave 38778 max 28036 min Histogram: 2 2 1 8 6 0 5 6 1 1 Total # of neighbors = 1064355 Ave neighs/atom = 354.785 Ave special neighs/atom = 2 Neighbor list builds = 86904 Dangerous builds = 0 undump sci restart 0 dump sci all custom 2000000 2.6.xyz id mol type q xs ys zs run 0 generated 0 of 1 mixed pair_coeff terms from sixthpower mixing rule SHAKE stats (type/ave/delta/count) on step 2000000 1 0.97 1.16305e-06 3000 1 103.7 9.58328e-05 1000 Per MPI rank memory allocation (min/avg/max) = 8.79 | 8.796 | 8.804 Mbytes Step v_time Press Volume v_sysdensity Temp E_bond E_angle E_dihed E_impro E_vdwl E_coul E_tail E_long PotEng KinEng 2000000 2000000 -3163.9738 26763.922 1.1177434 298.16469 0 0 0 0 2815.19 -16726.646 -116.16932 0 -13911.456 1776.6558 Loop time of 1.34676e-05 on 32 procs for 0 steps with 3000 atoms 99.1% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.347e-05 | | |100.00 Nlocal: 93.75 ave 106 max 83 min Histogram: 2 1 5 7 4 3 4 3 2 1 Nghost: 3864.62 ave 3882 max 3852 min Histogram: 5 2 2 5 6 4 4 1 1 2 Neighs: 33261.1 ave 38778 max 28036 min Histogram: 2 2 1 8 6 0 5 6 1 1 Total # of neighbors = 1064355 Ave neighs/atom = 354.785 Ave special neighs/atom = 2 Neighbor list builds = 0 Dangerous builds = 0 undump sci unfix 1 unfix 2 unfix 3 unfix shaken Total wall time: 2:31:21