#------------------------------------------------------------------------------- # Stage 2.5: 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 file 2.5_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 file 2.5_instantaneous.txt restart 2000000 2.5.restart dump sci all custom 200000 2.5.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 3.65263e-14 24909 2 103.7 2.65743e-12 8303 Per MPI rank memory allocation (min/avg/max) = 12.57 | 12.62 | 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 2099.8903 297622.26 1.2236547 294.37026 123.42346 391.29778 0 0 59603.317 -474430.27 -1258.8771 0 -414312.23 16668.265 SHAKE stats (type/ave/delta/count) on step 50000 2 0.97 6.18017e-09 24909 2 103.7 4.23921e-07 8303 SHAKE stats (type/ave/delta/count) on step 100000 2 0.97 5.31192e-09 24909 2 103.7 4.20564e-07 8303 SHAKE stats (type/ave/delta/count) on step 150000 2 0.97 7.02539e-09 24909 2 103.7 4.35229e-07 8303 SHAKE stats (type/ave/delta/count) on step 200000 2 0.97 7.53904e-09 24909 2 103.7 5.84937e-07 8303 SHAKE stats (type/ave/delta/count) on step 250000 2 0.97 6.9594e-09 24909 2 103.7 5.03177e-07 8303 SHAKE stats (type/ave/delta/count) on step 300000 2 0.97 6.5021e-09 24909 2 103.7 5.02416e-07 8303 SHAKE stats (type/ave/delta/count) on step 350000 2 0.97 6.82762e-09 24909 2 103.7 4.44613e-07 8303 SHAKE stats (type/ave/delta/count) on step 400000 2 0.97 7.03103e-09 24909 2 103.7 4.11231e-07 8303 SHAKE stats (type/ave/delta/count) on step 450000 2 0.97 6.76147e-09 24909 2 103.7 4.01526e-07 8303 SHAKE stats (type/ave/delta/count) on step 500000 2 0.97 6.34783e-09 24909 2 103.7 4.27642e-07 8303 SHAKE stats (type/ave/delta/count) on step 550000 2 0.97 6.85032e-09 24909 2 103.7 4.54574e-07 8303 SHAKE stats (type/ave/delta/count) on step 600000 2 0.97 8.65512e-09 24909 2 103.7 5.16201e-07 8303 SHAKE stats (type/ave/delta/count) on step 650000 2 0.97 8.30326e-09 24909 2 103.7 4.93597e-07 8303 SHAKE stats (type/ave/delta/count) on step 700000 2 0.97 5.85365e-09 24909 2 103.7 3.87522e-07 8303 SHAKE stats (type/ave/delta/count) on step 750000 2 0.97 6.70402e-09 24909 2 103.7 4.3275e-07 8303 SHAKE stats (type/ave/delta/count) on step 800000 2 0.97 5.81719e-09 24909 2 103.7 4.54885e-07 8303 SHAKE stats (type/ave/delta/count) on step 850000 2 0.97 6.45103e-09 24909 2 103.7 4.35593e-07 8303 SHAKE stats (type/ave/delta/count) on step 900000 2 0.97 6.8448e-09 24909 2 103.7 4.45567e-07 8303 SHAKE stats (type/ave/delta/count) on step 950000 2 0.97 7.33459e-09 24909 2 103.7 4.9763e-07 8303 SHAKE stats (type/ave/delta/count) on step 1000000 2 0.97 7.00531e-09 24909 2 103.7 4.56384e-07 8303 SHAKE stats (type/ave/delta/count) on step 1050000 2 0.97 6.39189e-09 24909 2 103.7 4.42796e-07 8303 SHAKE stats (type/ave/delta/count) on step 1100000 2 0.97 6.3723e-09 24909 2 103.7 4.00476e-07 8303 SHAKE stats (type/ave/delta/count) on step 1150000 2 0.97 5.80094e-09 24909 2 103.7 4.57932e-07 8303 SHAKE stats (type/ave/delta/count) on step 1200000 2 0.97 6.47443e-09 24909 2 103.7 5.85407e-07 8303 SHAKE stats (type/ave/delta/count) on step 1250000 2 0.97 6.16146e-09 24909 2 103.7 4.43443e-07 8303 SHAKE stats (type/ave/delta/count) on step 1300000 2 0.97 6.05047e-09 24909 2 103.7 4.84978e-07 8303 SHAKE stats (type/ave/delta/count) on step 1350000 2 0.97 6.5814e-09 24909 2 103.7 4.21036e-07 8303 SHAKE stats (type/ave/delta/count) on step 1400000 2 0.97 6.17221e-09 24909 2 103.7 5.0357e-07 8303 SHAKE stats (type/ave/delta/count) on step 1450000 2 0.97 7.46435e-09 24909 2 103.7 4.56351e-07 8303 SHAKE stats (type/ave/delta/count) on step 1500000 2 0.97 6.59152e-09 24909 2 103.7 3.83546e-07 8303 SHAKE stats (type/ave/delta/count) on step 1550000 2 0.97 5.75006e-09 24909 2 103.7 4.27464e-07 8303 SHAKE stats (type/ave/delta/count) on step 1600000 2 0.97 6.40977e-09 24909 2 103.7 3.99557e-07 8303 SHAKE stats (type/ave/delta/count) on step 1650000 2 0.97 7.97611e-09 24909 2 103.7 5.7238e-07 8303 SHAKE stats (type/ave/delta/count) on step 1700000 2 0.97 7.04397e-09 24909 2 103.7 4.52055e-07 8303 SHAKE stats (type/ave/delta/count) on step 1750000 2 0.97 7.06081e-09 24909 2 103.7 4.5518e-07 8303 SHAKE stats (type/ave/delta/count) on step 1800000 2 0.97 6.91464e-09 24909 2 103.7 4.63229e-07 8303 SHAKE stats (type/ave/delta/count) on step 1850000 2 0.97 5.85397e-09 24909 2 103.7 3.88643e-07 8303 SHAKE stats (type/ave/delta/count) on step 1900000 2 0.97 5.879e-09 24909 2 103.7 3.56592e-07 8303 SHAKE stats (type/ave/delta/count) on step 1950000 2 0.97 7.19751e-09 24909 2 103.7 5.10017e-07 8303 SHAKE stats (type/ave/delta/count) on step 2000000 2 0.97 7.55138e-09 24909 2 103.7 4.67195e-07 8303 2000000 200000 -1603.9693 297622.26 1.2236547 297.47069 124.01162 349.98223 0 0 59230.786 -502861.32 -1258.8771 0 -443156.54 16843.822 Loop time of 13846.7 on 32 procs for 2000000 steps with 27300 atoms Performance: 1.248 ns/day, 19.232 hours/ns, 144.438 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 | 10770 | 11546 | 12209 | 335.4 | 83.38 Bond | 2.3476 | 9.2354 | 14.051 | 85.3 | 0.07 Neigh | 76.158 | 76.301 | 76.482 | 1.3 | 0.55 Comm | 613.65 | 1212.6 | 2058.3 |1142.9 | 8.76 Output | 0.022202 | 0.027142 | 0.031928 | 1.8 | 0.00 Modify | 882 | 957.64 | 1105.2 | 257.5 | 6.92 Other | | 44.93 | | | 0.32 Nlocal: 853.125 ave 887 max 823 min Histogram: 4 3 1 4 1 7 8 2 1 1 Nghost: 6988.41 ave 7060 max 6926 min Histogram: 2 1 8 4 5 3 1 4 0 4 Neighs: 247896 ave 263202 max 233613 min Histogram: 4 2 2 1 5 9 2 6 0 1 Total # of neighbors = 7932673 Ave neighs/atom = 290.5741 Ave special neighs/atom = 1.892967 Neighbor list builds = 10783 Dangerous builds = 0 undump sci restart 0 dump sci all custom 2000000 2.5.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 7.55138e-09 24909 2 103.7 4.67195e-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 -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 Loop time of 8.29813e-06 on 32 procs for 0 steps with 27300 atoms 110.7% 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 | | 8.298e-06 | | |100.00 Nlocal: 853.125 ave 887 max 823 min Histogram: 4 3 1 4 1 7 8 2 1 1 Nghost: 6988.41 ave 7060 max 6926 min Histogram: 2 1 8 4 5 3 1 4 0 4 Neighs: 247896 ave 263202 max 233613 min Histogram: 4 2 2 1 5 9 2 6 0 1 Total # of neighbors = 7932673 Ave neighs/atom = 290.5741 Ave special neighs/atom = 1.892967 Neighbor list builds = 0 Dangerous builds = 0 undump sci unfix 1 unfix 2 unfix 3 unfix shaken log 2.6_NVT.out