#------------------------------------------------------------------------------- # Stage 2.6: NVT integration for 200 ps with a timestep of 0.1 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 8303 = # 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 0.1 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 3.40838e-14 24909 2 103.7 2.359e-12 8303 Per MPI rank memory allocation (min/avg/max) = 12.57 | 12.63 | 12.77 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 -1603.3864 297622.26 1.2236547 297.47069 124.01162 349.98223 0 0 59230.786 -502861.32 -1258.8771 0 -443156.54 16843.822 SHAKE stats (type/ave/delta/count) on step 50000 2 0.97 6.00479e-09 24909 2 103.7 4.31639e-07 8303 SHAKE stats (type/ave/delta/count) on step 100000 2 0.97 6.38875e-09 24909 2 103.7 3.851e-07 8303 SHAKE stats (type/ave/delta/count) on step 150000 2 0.97 6.43421e-09 24909 2 103.7 5.12907e-07 8303 SHAKE stats (type/ave/delta/count) on step 200000 2 0.97 5.92663e-09 24909 2 103.7 5.21313e-07 8303 SHAKE stats (type/ave/delta/count) on step 250000 2 0.97 6.98656e-09 24909 2 103.7 4.86084e-07 8303 SHAKE stats (type/ave/delta/count) on step 300000 2 0.97 6.79706e-09 24909 2 103.7 5.49889e-07 8303 SHAKE stats (type/ave/delta/count) on step 350000 2 0.97 6.48646e-09 24909 2 103.7 4.94311e-07 8303 SHAKE stats (type/ave/delta/count) on step 400000 2 0.97 7.75117e-09 24909 2 103.7 4.78982e-07 8303 SHAKE stats (type/ave/delta/count) on step 450000 2 0.97 5.97088e-09 24909 2 103.7 4.08252e-07 8303 SHAKE stats (type/ave/delta/count) on step 500000 2 0.97 7.26628e-09 24909 2 103.7 4.60887e-07 8303 SHAKE stats (type/ave/delta/count) on step 550000 2 0.97 6.04212e-09 24909 2 103.7 4.38393e-07 8303 SHAKE stats (type/ave/delta/count) on step 600000 2 0.97 7.03918e-09 24909 2 103.7 4.81472e-07 8303 SHAKE stats (type/ave/delta/count) on step 650000 2 0.97 5.79801e-09 24909 2 103.7 3.93993e-07 8303 SHAKE stats (type/ave/delta/count) on step 700000 2 0.97 8.96167e-09 24909 2 103.7 6.39516e-07 8303 SHAKE stats (type/ave/delta/count) on step 750000 2 0.97 6.59236e-09 24909 2 103.7 3.90857e-07 8303 SHAKE stats (type/ave/delta/count) on step 800000 2 0.97 7.55125e-09 24909 2 103.7 4.38105e-07 8303 SHAKE stats (type/ave/delta/count) on step 850000 2 0.97 7.85271e-09 24909 2 103.7 4.35484e-07 8303 SHAKE stats (type/ave/delta/count) on step 900000 2 0.97 6.48385e-09 24909 2 103.7 3.89093e-07 8303 SHAKE stats (type/ave/delta/count) on step 950000 2 0.97 6.19926e-09 24909 2 103.7 4.8424e-07 8303 SHAKE stats (type/ave/delta/count) on step 1000000 2 0.97 7.40212e-09 24909 2 103.7 4.02798e-07 8303 SHAKE stats (type/ave/delta/count) on step 1050000 2 0.97 8.58115e-09 24909 2 103.7 5.18075e-07 8303 SHAKE stats (type/ave/delta/count) on step 1100000 2 0.97 6.03529e-09 24909 2 103.7 4.03812e-07 8303 SHAKE stats (type/ave/delta/count) on step 1150000 2 0.97 7.25611e-09 24909 2 103.7 5.40304e-07 8303 SHAKE stats (type/ave/delta/count) on step 1200000 2 0.97 1.07715e-08 24909 2 103.7 7.64075e-07 8303 SHAKE stats (type/ave/delta/count) on step 1250000 2 0.97 7.72602e-09 24909 2 103.7 4.99522e-07 8303 SHAKE stats (type/ave/delta/count) on step 1300000 2 0.97 6.17932e-09 24909 2 103.7 4.47226e-07 8303 SHAKE stats (type/ave/delta/count) on step 1350000 2 0.97 6.8767e-09 24909 2 103.7 3.83908e-07 8303 SHAKE stats (type/ave/delta/count) on step 1400000 2 0.97 6.58332e-09 24909 2 103.7 4.46849e-07 8303 SHAKE stats (type/ave/delta/count) on step 1450000 2 0.97 6.70471e-09 24909 2 103.7 4.48931e-07 8303 SHAKE stats (type/ave/delta/count) on step 1500000 2 0.97 5.6181e-09 24909 2 103.7 4.32067e-07 8303 SHAKE stats (type/ave/delta/count) on step 1550000 2 0.97 5.70038e-09 24909 2 103.7 3.43659e-07 8303 SHAKE stats (type/ave/delta/count) on step 1600000 2 0.97 6.01552e-09 24909 2 103.7 4.31595e-07 8303 SHAKE stats (type/ave/delta/count) on step 1650000 2 0.97 5.79074e-09 24909 2 103.7 4.58426e-07 8303 SHAKE stats (type/ave/delta/count) on step 1700000 2 0.97 6.14271e-09 24909 2 103.7 4.67926e-07 8303 SHAKE stats (type/ave/delta/count) on step 1750000 2 0.97 6.33218e-09 24909 2 103.7 5.82843e-07 8303 SHAKE stats (type/ave/delta/count) on step 1800000 2 0.97 5.72052e-09 24909 2 103.7 4.08688e-07 8303 SHAKE stats (type/ave/delta/count) on step 1850000 2 0.97 8.09412e-09 24909 2 103.7 3.81905e-07 8303 SHAKE stats (type/ave/delta/count) on step 1900000 2 0.97 8.92428e-09 24909 2 103.7 5.10447e-07 8303 SHAKE stats (type/ave/delta/count) on step 1950000 2 0.97 7.42221e-09 24909 2 103.7 5.31832e-07 8303 SHAKE stats (type/ave/delta/count) on step 2000000 2 0.97 7.75243e-09 24909 2 103.7 5.09164e-07 8303 2000000 200000 -1485.77 297622.26 1.2236547 296.83274 142.24934 371.92521 0 0 58854.023 -500202.71 -1258.8771 0 -440834.52 16807.699 Loop time of 13882.3 on 32 procs for 2000000 steps with 27300 atoms Performance: 1.245 ns/day, 19.281 hours/ns, 144.068 timesteps/s 99.5% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10807 | 11543 | 12191 | 324.4 | 83.15 Bond | 2.1555 | 9.243 | 13.588 | 82.8 | 0.07 Neigh | 75.704 | 75.86 | 76.057 | 1.5 | 0.55 Comm | 613.65 | 1217.3 | 2024.6 |1098.4 | 8.77 Output | 0.021953 | 0.026872 | 0.031582 | 1.8 | 0.00 Modify | 914.2 | 990.26 | 1216.2 | 252.5 | 7.13 Other | | 46.68 | | | 0.34 Nlocal: 853.125 ave 886 max 819 min Histogram: 1 3 3 4 3 5 5 5 2 1 Nghost: 6995.41 ave 7064 max 6942 min Histogram: 4 3 4 2 7 3 2 5 0 2 Neighs: 247906 ave 262672 max 233801 min Histogram: 5 1 1 4 4 5 7 1 1 3 Total # of neighbors = 7932978 Ave neighs/atom = 290.58527 Ave special neighs/atom = 1.892967 Neighbor list builds = 10766 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 7.75243e-09 24909 2 103.7 5.09164e-07 8303 Per MPI rank memory allocation (min/avg/max) = 12.57 | 12.63 | 12.77 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 200000 -1485.1895 297622.26 1.2236547 296.83274 142.24934 371.92521 0 0 58854.023 -500202.71 -1258.8771 0 -440834.52 16807.699 Loop time of 7.76756e-06 on 32 procs for 0 steps with 27300 atoms 117.1% 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 | | 7.768e-06 | | |100.00 Nlocal: 853.125 ave 886 max 819 min Histogram: 1 3 3 4 3 5 5 5 2 1 Nghost: 6995.41 ave 7064 max 6942 min Histogram: 4 3 4 2 7 3 2 5 0 2 Neighs: 247906 ave 262672 max 233801 min Histogram: 5 1 1 4 4 5 7 1 1 3 Total # of neighbors = 7932978 Ave neighs/atom = 290.58527 Ave special neighs/atom = 1.892967 Neighbor list builds = 0 Dangerous builds = 0 undump sci unfix 1 unfix 2 unfix 3 unfix shaken Total wall time: 11:34:56