#------------------------------------------------------------------------------- # 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 7.95253e-13 8304 2 103.7 7.57865e-11 2768 Per MPI rank memory allocation (min/avg/max) = 11.59 | 11.71 | 11.98 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 -602.1037 94659.812 1.2825404 303.03983 39.778311 107.89196 0 0 20457.892 -170259.06 -439.88145 0 -149653.5 5719.722 SHAKE stats (type/ave/delta/count) on step 50000 2 0.97 1.24112e-06 8304 2 103.7 9.94522e-05 2768 SHAKE stats (type/ave/delta/count) on step 100000 2 0.97 1.29878e-06 8304 2 103.7 9.88431e-05 2768 SHAKE stats (type/ave/delta/count) on step 150000 2 0.97 1.53005e-06 8304 2 103.7 0.000102102 2768 SHAKE stats (type/ave/delta/count) on step 200000 2 0.97 1.48386e-06 8304 2 103.7 0.000115405 2768 SHAKE stats (type/ave/delta/count) on step 250000 2 0.97 1.48381e-06 8304 2 103.7 0.000126773 2768 SHAKE stats (type/ave/delta/count) on step 300000 2 0.97 1.86319e-06 8304 2 103.7 0.000114437 2768 SHAKE stats (type/ave/delta/count) on step 350000 2 0.97 1.44069e-06 8304 2 103.7 9.91658e-05 2768 SHAKE stats (type/ave/delta/count) on step 400000 2 0.97 1.54913e-06 8304 2 103.7 0.000124945 2768 SHAKE stats (type/ave/delta/count) on step 450000 2 0.97 1.77104e-06 8304 2 103.7 0.000111232 2768 SHAKE stats (type/ave/delta/count) on step 500000 2 0.97 1.35146e-06 8304 2 103.7 9.9668e-05 2768 SHAKE stats (type/ave/delta/count) on step 550000 2 0.97 1.35675e-06 8304 2 103.7 0.000112059 2768 SHAKE stats (type/ave/delta/count) on step 600000 2 0.97 1.26759e-06 8304 2 103.7 0.000105717 2768 SHAKE stats (type/ave/delta/count) on step 650000 2 0.97 1.6329e-06 8304 2 103.7 0.000119142 2768 SHAKE stats (type/ave/delta/count) on step 700000 2 0.97 1.34938e-06 8304 2 103.7 0.000109171 2768 SHAKE stats (type/ave/delta/count) on step 750000 2 0.97 1.36786e-06 8304 2 103.7 9.42268e-05 2768 SHAKE stats (type/ave/delta/count) on step 800000 2 0.97 1.60981e-06 8304 2 103.7 0.000105252 2768 SHAKE stats (type/ave/delta/count) on step 850000 2 0.97 1.21367e-06 8304 2 103.7 9.45459e-05 2768 SHAKE stats (type/ave/delta/count) on step 900000 2 0.97 1.29263e-06 8304 2 103.7 0.000102959 2768 SHAKE stats (type/ave/delta/count) on step 950000 2 0.97 1.34399e-06 8304 2 103.7 9.88414e-05 2768 SHAKE stats (type/ave/delta/count) on step 1000000 2 0.97 1.21638e-06 8304 2 103.7 0.000101708 2768 SHAKE stats (type/ave/delta/count) on step 1050000 2 0.97 1.42409e-06 8304 2 103.7 0.000108388 2768 SHAKE stats (type/ave/delta/count) on step 1100000 2 0.97 1.73108e-06 8304 2 103.7 0.00010645 2768 SHAKE stats (type/ave/delta/count) on step 1150000 2 0.97 1.48689e-06 8304 2 103.7 0.000101109 2768 SHAKE stats (type/ave/delta/count) on step 1200000 2 0.97 1.2364e-06 8304 2 103.7 0.000122721 2768 SHAKE stats (type/ave/delta/count) on step 1250000 2 0.97 1.24235e-06 8304 2 103.7 0.000107355 2768 SHAKE stats (type/ave/delta/count) on step 1300000 2 0.97 1.33845e-06 8304 2 103.7 0.000127176 2768 SHAKE stats (type/ave/delta/count) on step 1350000 2 0.97 1.34419e-06 8304 2 103.7 0.000109784 2768 SHAKE stats (type/ave/delta/count) on step 1400000 2 0.97 1.31668e-06 8304 2 103.7 9.73455e-05 2768 SHAKE stats (type/ave/delta/count) on step 1450000 2 0.97 1.6313e-06 8304 2 103.7 0.000108086 2768 SHAKE stats (type/ave/delta/count) on step 1500000 2 0.97 1.51123e-06 8304 2 103.7 0.000113244 2768 SHAKE stats (type/ave/delta/count) on step 1550000 2 0.97 1.48044e-06 8304 2 103.7 0.000113759 2768 SHAKE stats (type/ave/delta/count) on step 1600000 2 0.97 1.80374e-06 8304 2 103.7 0.000112615 2768 SHAKE stats (type/ave/delta/count) on step 1650000 2 0.97 1.66563e-06 8304 2 103.7 0.000109576 2768 SHAKE stats (type/ave/delta/count) on step 1700000 2 0.97 1.13942e-06 8304 2 103.7 9.721e-05 2768 SHAKE stats (type/ave/delta/count) on step 1750000 2 0.97 1.72946e-06 8304 2 103.7 0.000104889 2768 SHAKE stats (type/ave/delta/count) on step 1800000 2 0.97 1.78292e-06 8304 2 103.7 0.000105588 2768 SHAKE stats (type/ave/delta/count) on step 1850000 2 0.97 1.36114e-06 8304 2 103.7 0.000184369 2768 SHAKE stats (type/ave/delta/count) on step 1900000 2 0.97 1.25017e-06 8304 2 103.7 0.000106948 2768 SHAKE stats (type/ave/delta/count) on step 1950000 2 0.97 1.52501e-06 8304 2 103.7 9.18185e-05 2768 SHAKE stats (type/ave/delta/count) on step 2000000 2 0.97 1.51365e-06 8304 2 103.7 0.000116235 2768 2000000 2000000 -2422.0412 94659.812 1.2825404 295.22395 37.183221 129.0841 0 0 20722.091 -179226 -439.88145 0 -158337.64 5572.2014 Loop time of 5727.08 on 32 procs for 2000000 steps with 9101 atoms Performance: 30.172 ns/day, 0.795 hours/ns, 349.218 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 | 3962.4 | 4316 | 4712.3 | 281.3 | 75.36 Bond | 1.4708 | 3.8792 | 6.103 | 71.8 | 0.07 Neigh | 289.79 | 290.59 | 291.09 | 2.1 | 5.07 Comm | 236.57 | 561.92 | 983.17 | 801.1 | 9.81 Output | 0.0086618 | 0.010873 | 0.012968 | 1.3 | 0.00 Modify | 431.19 | 527.39 | 693.96 | 331.4 | 9.21 Other | | 27.3 | | | 0.48 Nlocal: 284.406 ave 311 max 258 min Histogram: 2 0 2 6 5 7 6 3 0 1 Nghost: 4872.53 ave 5001 max 4775 min Histogram: 5 2 3 3 8 3 2 2 3 1 Neighs: 86637.7 ave 96055 max 76559 min Histogram: 1 1 3 5 6 3 8 1 2 2 Total # of neighbors = 2772407 Ave neighs/atom = 304.62663 Ave special neighs/atom = 1.8929788 Neighbor list builds = 95465 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 1.51365e-06 8304 2 103.7 0.000116235 2768 Per MPI rank memory allocation (min/avg/max) = 11.59 | 11.71 | 11.98 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 -2421.0259 94659.812 1.2825404 295.22395 37.183221 129.0841 0 0 20722.091 -179226 -439.88145 0 -158337.64 5572.2014 Loop time of 7.29384e-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 | | 7.294e-06 | | |100.00 Nlocal: 284.406 ave 311 max 258 min Histogram: 2 0 2 6 5 7 6 3 0 1 Nghost: 4872.53 ave 5001 max 4775 min Histogram: 5 2 3 3 8 3 2 2 3 1 Neighs: 86637.7 ave 96055 max 76559 min Histogram: 1 1 3 5 6 3 8 1 2 2 Total # of neighbors = 2772407 Ave neighs/atom = 304.62663 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: 7:11:11