#------------------------------------------------------------------------------- # 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 0.995321 0.74074 8304 2 96.4275 43.7114 2768 Per MPI rank memory allocation (min/avg/max) = 12.13 | 12.47 | 12.71 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 28274.968 92859.489 1.3074058 428.55654 294.11099 266.3148 0 0 26949.547 -149052.69 -386.0007 0 -121542.72 8088.7858 SHAKE stats (type/ave/delta/count) on step 50000 2 0.97 2.09393e-06 8304 2 103.7 0.00012544 2768 SHAKE stats (type/ave/delta/count) on step 100000 2 0.97 1.26762e-06 8304 2 103.7 9.03104e-05 2768 100000 100000 312.4685 92859.489 1.3074058 297.80713 53.76728 135.84501 0 0 21687.058 -181474.65 -386.0007 0 -159597.98 5620.9574 Loop time of 591.992 on 16 procs for 100000 steps with 9101 atoms Performance: 14.595 ns/day, 1.644 hours/ns, 168.921 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 | 422.03 | 482.22 | 521.22 | 102.0 | 81.46 Bond | 0.12085 | 0.34655 | 0.50164 | 16.0 | 0.06 Neigh | 30.754 | 30.796 | 30.829 | 0.4 | 5.20 Comm | 11.78 | 43.725 | 93.215 | 316.2 | 7.39 Output | 0.013113 | 0.014864 | 0.016443 | 0.9 | 0.00 Modify | 25.972 | 33.118 | 46.969 | 132.1 | 5.59 Other | | 1.775 | | | 0.30 Nlocal: 568.812 ave 588 max 537 min Histogram: 2 0 0 1 2 1 3 2 2 3 Nghost: 6761.94 ave 6873 max 6630 min Histogram: 1 0 1 3 2 3 3 0 1 2 Neighs: 200776 ave 213281 max 179699 min Histogram: 1 0 1 0 2 3 3 2 1 3 Total # of neighbors = 3212409 Ave neighs/atom = 352.97319 Ave special neighs/atom = 1.8929788 Neighbor list builds = 4855 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 1.26762e-06 8304 2 103.7 9.03104e-05 2768 Per MPI rank memory allocation (min/avg/max) = 12.13 | 12.56 | 12.72 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 313.56293 92859.489 1.3074058 297.80713 53.76728 135.84501 0 0 21687.058 -181474.65 -386.0007 0 -159597.98 5620.9574 Loop time of 4.38944e-06 on 16 procs for 0 steps with 9101 atoms 109.6% 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 | | 4.389e-06 | | |100.00 Nlocal: 568.812 ave 588 max 537 min Histogram: 2 0 0 1 2 1 3 2 2 3 Nghost: 6761.94 ave 6873 max 6630 min Histogram: 1 0 1 3 2 3 3 0 1 2 Neighs: 200776 ave 213281 max 179699 min Histogram: 1 0 1 0 2 3 3 2 1 3 Total # of neighbors = 3212409 Ave neighs/atom = 352.97319 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