#------------------------------------------------------------------------------- # 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 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 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 sixthpower mixing rule SHAKE stats (type/ave/delta/count) on step 0 2 0.994332 0.730423 8304 2 96.9753 43.3857 2768 Per MPI rank memory allocation (min/avg/max) = 11.58 | 11.67 | 12.16 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 23864.538 92859.489 1.3074058 428.55654 252.17843 572.08464 0 0 26147.68 -154740.42 -448.40969 0 -127768.47 8088.7858 SHAKE stats (type/ave/delta/count) on step 50000 2 0.97 1.76104e-06 8304 2 103.7 0.000111019 2768 SHAKE stats (type/ave/delta/count) on step 100000 2 0.97 1.26986e-06 8304 2 103.7 0.000102981 2768 SHAKE stats (type/ave/delta/count) on step 150000 2 0.97 1.39514e-06 8304 2 103.7 0.000120886 2768 SHAKE stats (type/ave/delta/count) on step 200000 2 0.97 1.31222e-06 8304 2 103.7 0.000101616 2768 200000 200000 2211.9638 92859.489 1.3074058 292.89689 50.493259 115.81215 0 0 21202.859 -168752.44 -448.40969 0 -147383.28 5528.2792 Loop time of 595.561 on 32 procs for 200000 steps with 9101 atoms Performance: 29.015 ns/day, 0.827 hours/ns, 335.818 timesteps/s 99.4% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 387.38 | 439.69 | 493.33 | 104.5 | 73.83 Bond | 0.14341 | 0.39185 | 0.74885 | 27.1 | 0.07 Neigh | 30.143 | 30.216 | 30.269 | 0.6 | 5.07 Comm | 24.463 | 66.189 | 128.59 | 284.8 | 11.11 Output | 0.010327 | 0.012576 | 0.014694 | 1.2 | 0.00 Modify | 44.74 | 56.435 | 81.058 | 144.4 | 9.48 Other | | 2.623 | | | 0.44 Nlocal: 284.406 ave 306 max 260 min Histogram: 2 0 1 7 5 4 4 6 2 1 Nghost: 4920.16 ave 5057 max 4795 min Histogram: 3 1 3 6 5 4 2 4 3 1 Neighs: 88324.8 ave 102088 max 78714 min Histogram: 2 3 7 3 5 6 3 2 0 1 Total # of neighbors = 2826394 Ave neighs/atom = 310.55862 Ave special neighs/atom = 1.8929788 Neighbor list builds = 9617 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 sixthpower mixing rule SHAKE stats (type/ave/delta/count) on step 200000 2 0.97 1.31222e-06 8304 2 103.7 0.000101616 2768 Per MPI rank memory allocation (min/avg/max) = 11.59 | 11.74 | 12.17 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 2212.9831 92859.489 1.3074058 292.89689 50.493259 115.81215 0 0 21202.859 -168752.44 -448.40969 0 -147383.28 5528.2792 Loop time of 7.27806e-06 on 32 procs for 0 steps with 9101 atoms 102.6% 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 | | 7.278e-06 | | |100.00 Nlocal: 284.406 ave 306 max 260 min Histogram: 2 0 1 7 5 4 4 6 2 1 Nghost: 4920.16 ave 5057 max 4795 min Histogram: 3 1 3 6 5 4 2 4 3 1 Neighs: 88324.8 ave 102088 max 78714 min Histogram: 2 3 7 3 5 6 3 2 0 1 Total # of neighbors = 2826394 Ave neighs/atom = 310.55862 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