#------------------------------------------------------------------------------- # 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 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 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 36 mixed pair_coeff terms from sixthpower mixing rule SHAKE stats (type/ave/delta/count) on step 0 2 0.97 8.83182e-13 8304 2 103.7 7.94813e-11 2768 Per MPI rank memory allocation (min/avg/max) = 11.64 | 11.8 | 12.22 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 -562.0599 96460.259 1.2586016 297.34531 45.029369 115.32549 0 0 20483.063 -170885.15 -431.67098 0 -150241.73 5612.2408 SHAKE stats (type/ave/delta/count) on step 50000 2 0.97 1.9863e-06 8304 2 103.7 0.000116719 2768 SHAKE stats (type/ave/delta/count) on step 100000 2 0.97 1.76771e-06 8304 2 103.7 0.000112715 2768 SHAKE stats (type/ave/delta/count) on step 150000 2 0.97 1.42236e-06 8304 2 103.7 9.45224e-05 2768 SHAKE stats (type/ave/delta/count) on step 200000 2 0.97 1.37223e-06 8304 2 103.7 0.000112484 2768 SHAKE stats (type/ave/delta/count) on step 250000 2 0.97 1.29043e-06 8304 2 103.7 0.00011912 2768 SHAKE stats (type/ave/delta/count) on step 300000 2 0.97 1.5299e-06 8304 2 103.7 0.00010376 2768 SHAKE stats (type/ave/delta/count) on step 350000 2 0.97 1.31318e-06 8304 2 103.7 0.000111553 2768 SHAKE stats (type/ave/delta/count) on step 400000 2 0.97 1.57379e-06 8304 2 103.7 9.558e-05 2768 SHAKE stats (type/ave/delta/count) on step 450000 2 0.97 1.30821e-06 8304 2 103.7 0.000104957 2768 SHAKE stats (type/ave/delta/count) on step 500000 2 0.97 1.43209e-06 8304 2 103.7 0.000113055 2768 SHAKE stats (type/ave/delta/count) on step 550000 2 0.97 1.52467e-06 8304 2 103.7 0.000107381 2768 SHAKE stats (type/ave/delta/count) on step 600000 2 0.97 1.24235e-06 8304 2 103.7 0.00010996 2768 SHAKE stats (type/ave/delta/count) on step 650000 2 0.97 1.37697e-06 8304 2 103.7 0.000102865 2768 SHAKE stats (type/ave/delta/count) on step 700000 2 0.97 1.45556e-06 8304 2 103.7 0.000115852 2768 SHAKE stats (type/ave/delta/count) on step 750000 2 0.97 1.62813e-06 8304 2 103.7 0.000136318 2768 SHAKE stats (type/ave/delta/count) on step 800000 2 0.97 1.80362e-06 8304 2 103.7 0.000123938 2768 SHAKE stats (type/ave/delta/count) on step 850000 2 0.97 1.59359e-06 8304 2 103.7 0.000101771 2768 SHAKE stats (type/ave/delta/count) on step 900000 2 0.97 1.98081e-06 8304 2 103.7 0.000112993 2768 SHAKE stats (type/ave/delta/count) on step 950000 2 0.97 2.07775e-06 8304 2 103.7 0.000160172 2768 SHAKE stats (type/ave/delta/count) on step 1000000 2 0.97 1.27241e-06 8304 2 103.7 0.000113001 2768 SHAKE stats (type/ave/delta/count) on step 1050000 2 0.97 2.08639e-06 8304 2 103.7 0.000122718 2768 SHAKE stats (type/ave/delta/count) on step 1100000 2 0.97 1.6085e-06 8304 2 103.7 0.000112892 2768 SHAKE stats (type/ave/delta/count) on step 1150000 2 0.97 1.45085e-06 8304 2 103.7 0.000113702 2768 SHAKE stats (type/ave/delta/count) on step 1200000 2 0.97 2.0211e-06 8304 2 103.7 0.000124009 2768 SHAKE stats (type/ave/delta/count) on step 1250000 2 0.97 1.49556e-06 8304 2 103.7 9.79896e-05 2768 SHAKE stats (type/ave/delta/count) on step 1300000 2 0.97 1.66055e-06 8304 2 103.7 0.000112609 2768 SHAKE stats (type/ave/delta/count) on step 1350000 2 0.97 1.57942e-06 8304 2 103.7 0.000110345 2768 SHAKE stats (type/ave/delta/count) on step 1400000 2 0.97 1.8326e-06 8304 2 103.7 0.000120352 2768 SHAKE stats (type/ave/delta/count) on step 1450000 2 0.97 1.74669e-06 8304 2 103.7 0.000113162 2768 SHAKE stats (type/ave/delta/count) on step 1500000 2 0.97 1.94252e-06 8304 2 103.7 0.000111479 2768 SHAKE stats (type/ave/delta/count) on step 1550000 2 0.97 1.28559e-06 8304 2 103.7 0.000104996 2768 SHAKE stats (type/ave/delta/count) on step 1600000 2 0.97 1.57584e-06 8304 2 103.7 9.67863e-05 2768 SHAKE stats (type/ave/delta/count) on step 1650000 2 0.97 1.61626e-06 8304 2 103.7 0.000108292 2768 SHAKE stats (type/ave/delta/count) on step 1700000 2 0.97 1.13919e-06 8304 2 103.7 0.000127598 2768 SHAKE stats (type/ave/delta/count) on step 1750000 2 0.97 1.29647e-06 8304 2 103.7 0.000100997 2768 SHAKE stats (type/ave/delta/count) on step 1800000 2 0.97 1.63164e-06 8304 2 103.7 0.00012373 2768 SHAKE stats (type/ave/delta/count) on step 1850000 2 0.97 1.30766e-06 8304 2 103.7 0.000120868 2768 SHAKE stats (type/ave/delta/count) on step 1900000 2 0.97 1.3739e-06 8304 2 103.7 0.00010336 2768 SHAKE stats (type/ave/delta/count) on step 1950000 2 0.97 1.20592e-06 8304 2 103.7 0.000109432 2768 SHAKE stats (type/ave/delta/count) on step 2000000 2 0.97 1.4721e-06 8304 2 103.7 0.000109372 2768 2000000 2000000 -692.21975 96460.259 1.2586016 303.18554 47.258556 131.31984 0 0 20310.033 -169079.53 -431.67098 0 -148590.92 5722.4722 Loop time of 6230.74 on 32 procs for 2000000 steps with 9101 atoms Performance: 27.733 ns/day, 0.865 hours/ns, 320.989 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 | 3763.8 | 4318.6 | 4746.4 | 345.1 | 69.31 Bond | 1.5479 | 3.8997 | 11.849 | 108.0 | 0.06 Neigh | 311.97 | 313.06 | 314.08 | 5.0 | 5.02 Comm | 531.21 | 932.03 | 1483.2 | 724.7 | 14.96 Output | 0.0084276 | 0.010655 | 0.012769 | 1.3 | 0.00 Modify | 610.75 | 636.13 | 672.41 | 81.2 | 10.21 Other | | 27.01 | | | 0.43 Nlocal: 284.406 ave 305 max 263 min Histogram: 2 1 2 7 3 6 1 8 0 2 Nghost: 4863.97 ave 4923 max 4812 min Histogram: 2 2 4 3 5 7 5 2 1 1 Neighs: 85003.9 ave 96252 max 72495 min Histogram: 1 1 2 6 4 7 4 5 1 1 Total # of neighbors = 2720124 Ave neighs/atom = 298.88188 Ave special neighs/atom = 1.8929788 Neighbor list builds = 95848 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 36 mixed pair_coeff terms from sixthpower mixing rule SHAKE stats (type/ave/delta/count) on step 2000000 2 0.97 1.4721e-06 8304 2 103.7 0.000109372 2768 Per MPI rank memory allocation (min/avg/max) = 11.64 | 11.8 | 12.22 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 -691.09253 96460.259 1.2586016 303.18554 47.258556 131.31984 0 0 20310.033 -169079.53 -431.67098 0 -148590.92 5722.4722 Loop time of 7.59784e-06 on 32 procs for 0 steps with 9101 atoms 106.1% 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 | | 7.598e-06 | | |100.00 Nlocal: 284.406 ave 305 max 263 min Histogram: 2 1 2 7 3 6 1 8 0 2 Nghost: 4863.97 ave 4923 max 4812 min Histogram: 2 2 4 3 5 7 5 2 1 1 Neighs: 85003.9 ave 96252 max 72495 min Histogram: 1 1 2 6 4 7 4 5 1 1 Total # of neighbors = 2720124 Ave neighs/atom = 298.88188 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: 7:51:45