#------------------------------------------------------------------------------- # Stage 2.4: NVT integration for 100 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 10000 10000 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 file 2.4_averages.txt off 1 fix 3 movable ave/time 10 1 10 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 file 2.4_instantaneous.txt restart 100000 2.4.restart dump sci all custom 10000 2.4.xyz id mol type q xs ys zs timestep 1 run 100000 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule SHAKE stats (type/ave/delta/count) on step 0 2 0.994354 0.732918 8304 2 96.9741 43.4082 2768 Per MPI rank memory allocation (min/avg/max) = 12.09 | 12.15 | 12.29 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 23727.593 92859.489 1.3074058 428.55654 252.73476 571.60658 0 0 26150.078 -154760.21 -448.40969 0 -127785.8 8088.7858 SHAKE stats (type/ave/delta/count) on step 50000 2 0.97 1.82408e-06 8304 2 103.7 0.00011168 2768 SHAKE stats (type/ave/delta/count) on step 100000 2 0.97 1.54781e-06 8304 2 103.7 9.28951e-05 2768 100000 100000 -556.11427 92859.489 1.3074058 299.02513 37.315355 127.0309 0 0 21443.361 -183089.26 -448.40969 0 -161481.55 5643.9466 Loop time of 484.338 on 16 procs for 100000 steps with 9101 atoms Performance: 17.839 ns/day, 1.345 hours/ns, 206.467 timesteps/s 99.5% CPU use with 16 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 362.34 | 386.79 | 422.96 | 83.0 | 79.86 Bond | 0.09498 | 0.2961 | 0.47244 | 17.4 | 0.06 Neigh | 26.058 | 26.087 | 26.107 | 0.3 | 5.39 Comm | 10.162 | 40.601 | 68.579 | 232.8 | 8.38 Output | 0.014481 | 0.016137 | 0.017625 | 0.8 | 0.00 Modify | 23.471 | 29.056 | 39.177 | 97.9 | 6.00 Other | | 1.494 | | | 0.31 Nlocal: 568.812 ave 588 max 544 min Histogram: 1 0 2 1 3 1 3 1 2 2 Nghost: 6202.25 ave 6320 max 6101 min Histogram: 1 0 2 5 2 0 4 1 0 1 Neighs: 176617 ave 186824 max 163272 min Histogram: 1 0 3 1 1 3 1 2 2 2 Total # of neighbors = 2825872 Ave neighs/atom = 310.50126 Ave special neighs/atom = 1.8929788 Neighbor list builds = 4815 Dangerous builds = 0 undump sci restart 0 dump sci all custom 100000 2.4.xyz id mol type q xs ys zs run 0 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule SHAKE stats (type/ave/delta/count) on step 100000 2 0.97 1.54781e-06 8304 2 103.7 9.28951e-05 2768 Per MPI rank memory allocation (min/avg/max) = 12.09 | 12.18 | 12.29 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 100000 100000 -555.10239 92859.489 1.3074058 299.02513 37.315355 127.0309 0 0 21443.361 -183089.26 -448.40969 0 -161481.55 5643.9466 Loop time of 5.03787e-06 on 16 procs for 0 steps with 9101 atoms 109.2% CPU use with 16 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 | | 5.038e-06 | | |100.00 Nlocal: 568.812 ave 588 max 544 min Histogram: 1 0 2 1 3 1 3 1 2 2 Nghost: 6202.25 ave 6320 max 6101 min Histogram: 1 0 2 5 2 0 4 1 0 1 Neighs: 176617 ave 186824 max 163272 min Histogram: 1 0 3 1 1 3 1 2 2 2 Total # of neighbors = 2825872 Ave neighs/atom = 310.50126 Ave special neighs/atom = 1.8929788 Neighbor list builds = 0 Dangerous builds = 0 undump sci unfix 1 unfix 2 unfix 3 unfix shaken log 2.5_NVT.out