#------------------------------------------------------------------------------- # Stage 2.4: NVT integration for 200 ps 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 2 b 2 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 2768 = # 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 20000 20000 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 2.4_averages.txt off 1 fix 3 movable ave/time 20 1 20 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 2.4_instantaneous.txt restart 200000 2.4.restart dump sci all custom 20000 2.4.xyz id mol type q xs ys zs timestep 1 run 200000 generated 0 of 36 mixed pair_coeff terms from geometric mixing rule WARNING: Inconsistent image flags (../domain.cpp:814) SHAKE stats (type/ave/delta/count) on step 0 2 0.97 7.73159e-13 8304 2 103.7 9.66764e-11 2768 Per MPI rank memory allocation (min/avg/max) = 11.6 | 11.88 | 12.21 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 3345.1858 95857.347 1.2665178 299.01337 39.543572 158.60405 0 0 23353.632 -183486.92 0 0 -159935.14 5643.7247 SHAKE stats (type/ave/delta/count) on step 50000 2 0.97 1.31924e-06 8304 2 103.7 0.000114759 2768 SHAKE stats (type/ave/delta/count) on step 100000 2 0.97 1.39483e-06 8304 2 103.7 0.000110892 2768 SHAKE stats (type/ave/delta/count) on step 150000 2 0.97 1.84758e-06 8304 2 103.7 0.000105898 2768 SHAKE stats (type/ave/delta/count) on step 200000 2 0.97 2.04855e-06 8304 2 103.7 0.000135152 2768 200000 200000 3701.5965 97451.067 1.2458051 295.18599 41.564726 106.61912 0 0 23335.271 -180034.63 0 0 -156551.18 5571.4848 Loop time of 726.488 on 32 procs for 200000 steps with 9101 atoms Performance: 23.786 ns/day, 1.009 hours/ns, 275.297 timesteps/s 99.0% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.09 | 435.36 | 590.1 | 545.1 | 59.93 Bond | 0.15409 | 0.38669 | 0.69652 | 26.1 | 0.05 Neigh | 35.328 | 35.471 | 35.621 | 1.4 | 4.88 Comm | 46.291 | 189.44 | 343.44 | 729.1 | 26.08 Output | 0.0088751 | 0.011159 | 0.013271 | 1.2 | 0.00 Modify | 50.692 | 62.468 | 89.022 | 195.5 | 8.60 Other | | 3.35 | | | 0.46 Nlocal: 284.406 ave 345 max 210 min Histogram: 2 3 5 3 2 1 1 5 6 4 Nghost: 4249.34 ave 5333 max 3127 min Histogram: 16 0 0 0 0 0 0 0 0 16 Neighs: 86122.5 ave 120894 max 44717 min Histogram: 7 1 0 1 6 1 1 4 7 4 Total # of neighbors = 2755920 Ave neighs/atom = 302.81508 Ave special neighs/atom = 1.8929788 Neighbor list builds = 9563 Dangerous builds = 0 undump sci restart 0 dump sci all custom 200000 2.4.xyz id mol type q xs ys zs run 0 generated 0 of 36 mixed pair_coeff terms from geometric mixing rule WARNING: Inconsistent image flags (../domain.cpp:814) SHAKE stats (type/ave/delta/count) on step 200000 2 0.97 2.04855e-06 8304 2 103.7 0.000135152 2768 Per MPI rank memory allocation (min/avg/max) = 11.6 | 11.88 | 12.21 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 200000 200000 3702.438 97451.067 1.2458051 295.18599 41.564726 106.61912 0 0 23335.271 -180034.63 0 0 -156551.18 5571.4848 Loop time of 7.55556e-06 on 32 procs for 0 steps with 9101 atoms 108.8% 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 | | 7.556e-06 | | |100.00 Nlocal: 284.406 ave 345 max 210 min Histogram: 2 3 5 3 2 1 1 5 6 4 Nghost: 4249.34 ave 5333 max 3127 min Histogram: 16 0 0 0 0 0 0 0 0 16 Neighs: 86122.5 ave 120894 max 44717 min Histogram: 7 1 0 1 6 1 1 4 7 4 Total # of neighbors = 2755920 Ave neighs/atom = 302.81508 Ave special neighs/atom = 1.8929788 Neighbor list builds = 0 Dangerous builds = 0 undump sci unfix 1 unfix 2 unfix 3 unfix shaken Total wall time: 0:24:11