LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.18202 6.18202 6.18202 Created orthogonal box = (0 0 0) to (61.8202 61.8202 61.8202) 1 by 1 by 1 MPI processor grid Created 8000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.9068 ghost atom cutoff = 11.9068 binsize = 5.9534, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11 | 11 | 11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -47242.077 0 -46959.653 1276.8547 236260.11 1000 493.72869 -113425.98 0 -112915.49 -411.92858 120611.7 Loop time of 35.3102 on 1 procs for 1000 steps with 8000 atoms Performance: 2.447 ns/day, 9.808 hours/ns, 28.320 timesteps/s 66.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.03 | 32.03 | 32.03 | 0.0 | 90.71 Neigh | 2.7536 | 2.7536 | 2.7536 | 0.0 | 7.80 Comm | 0.11931 | 0.11931 | 0.11931 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32207 | 0.32207 | 0.32207 | 0.0 | 0.91 Other | | 0.08562 | | | 0.24 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18032 ave 18032 max 18032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.34788e+06 ave 2.34788e+06 max 2.34788e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2347884 Ave neighs/atom = 293.486 Neighbor list builds = 33 Dangerous builds = 6 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.88 | 14.88 | 14.88 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 493.72869 -113425.98 0 -112915.49 -411.92858 120611.7 2000 269.26935 -114983.07 0 -114704.66 138.81489 119393.8 Loop time of 46.984 on 1 procs for 1000 steps with 8000 atoms Performance: 1.839 ns/day, 13.051 hours/ns, 21.284 timesteps/s 56.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.557 | 45.557 | 45.557 | 0.0 | 96.96 Neigh | 0.7993 | 0.7993 | 0.7993 | 0.0 | 1.70 Comm | 0.1326 | 0.1326 | 0.1326 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45224 | 0.45224 | 0.45224 | 0.0 | 0.96 Other | | 0.0428 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18126 ave 18126 max 18126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.37787e+06 ave 2.37787e+06 max 2.37787e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2377872 Ave neighs/atom = 297.234 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 269.26935 -114983.07 0 -114704.66 138.81489 119393.8 3000 266.17215 -115440.53 0 -115165.32 -128.52301 119041.96 Loop time of 53.3597 on 1 procs for 1000 steps with 8000 atoms Performance: 1.619 ns/day, 14.822 hours/ns, 18.741 timesteps/s 52.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.895 | 51.895 | 51.895 | 0.0 | 97.26 Neigh | 0.75088 | 0.75088 | 0.75088 | 0.0 | 1.41 Comm | 0.17443 | 0.17443 | 0.17443 | 0.0 | 0.33 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.4769 | 0.4769 | 0.4769 | 0.0 | 0.89 Other | | 0.06209 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18160 ave 18160 max 18160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.38774e+06 ave 2.38774e+06 max 2.38774e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2387737 Ave neighs/atom = 298.467 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 266.17215 -115440.53 0 -115165.32 -128.52301 119041.96 4000 270.49718 -115575.94 0 -115296.25 -245.01809 118948.66 Loop time of 55.1822 on 1 procs for 1000 steps with 8000 atoms Performance: 1.566 ns/day, 15.328 hours/ns, 18.122 timesteps/s 47.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.927 | 53.927 | 53.927 | 0.0 | 97.73 Neigh | 0.52587 | 0.52587 | 0.52587 | 0.0 | 0.95 Comm | 0.22691 | 0.22691 | 0.22691 | 0.0 | 0.41 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.41701 | 0.41701 | 0.41701 | 0.0 | 0.76 Other | | 0.08527 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18169 ave 18169 max 18169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.39027e+06 ave 2.39027e+06 max 2.39027e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2390266 Ave neighs/atom = 298.783 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 270.49718 -115575.94 0 -115296.25 -245.01809 118948.66 5000 275.23295 -115663.64 0 -115379.06 -866.15772 118890.01 Loop time of 55.2292 on 1 procs for 1000 steps with 8000 atoms Performance: 1.564 ns/day, 15.341 hours/ns, 18.106 timesteps/s 44.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.868 | 53.868 | 53.868 | 0.0 | 97.54 Neigh | 0.55634 | 0.55634 | 0.55634 | 0.0 | 1.01 Comm | 0.16269 | 0.16269 | 0.16269 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.56854 | 0.56854 | 0.56854 | 0.0 | 1.03 Other | | 0.07369 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.39231e+06 ave 2.39231e+06 max 2.39231e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2392310 Ave neighs/atom = 299.039 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 274.710335645352, Press = -67.206954199714 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 275.23295 -115663.64 0 -115379.06 -866.15772 118890.01 6000 261.28336 -115784.6 0 -115514.44 352.8204 118780.44 Loop time of 57.2595 on 1 procs for 1000 steps with 8000 atoms Performance: 1.509 ns/day, 15.905 hours/ns, 17.464 timesteps/s 43.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.895 | 55.895 | 55.895 | 0.0 | 97.62 Neigh | 0.4808 | 0.4808 | 0.4808 | 0.0 | 0.84 Comm | 0.27881 | 0.27881 | 0.27881 | 0.0 | 0.49 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.52212 | 0.52212 | 0.52212 | 0.0 | 0.91 Other | | 0.08241 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18215 ave 18215 max 18215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.39365e+06 ave 2.39365e+06 max 2.39365e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2393654 Ave neighs/atom = 299.207 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 272.65599776962, Press = -3.99926360637397 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 261.28336 -115784.6 0 -115514.44 352.8204 118780.44 7000 283.55957 -115830.99 0 -115537.81 438.46086 118747.98 Loop time of 56.3455 on 1 procs for 1000 steps with 8000 atoms Performance: 1.533 ns/day, 15.652 hours/ns, 17.748 timesteps/s 43.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.289 | 55.289 | 55.289 | 0.0 | 98.12 Neigh | 0.25168 | 0.25168 | 0.25168 | 0.0 | 0.45 Comm | 0.12793 | 0.12793 | 0.12793 | 0.0 | 0.23 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.56559 | 0.56559 | 0.56559 | 0.0 | 1.00 Other | | 0.1116 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18250 ave 18250 max 18250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.39537e+06 ave 2.39537e+06 max 2.39537e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2395370 Ave neighs/atom = 299.421 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.791767539761, Press = -2.16362441188283 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 283.55957 -115830.99 0 -115537.81 438.46086 118747.98 8000 266.59086 -115887.94 0 -115612.29 -7.233111 118710.94 Loop time of 57.4785 on 1 procs for 1000 steps with 8000 atoms Performance: 1.503 ns/day, 15.966 hours/ns, 17.398 timesteps/s 43.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.226 | 56.226 | 56.226 | 0.0 | 97.82 Neigh | 0.41225 | 0.41225 | 0.41225 | 0.0 | 0.72 Comm | 0.14464 | 0.14464 | 0.14464 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.57473 | 0.57473 | 0.57473 | 0.0 | 1.00 Other | | 0.1212 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18201 ave 18201 max 18201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.39578e+06 ave 2.39578e+06 max 2.39578e+06 min Histogram: 1 0 0 0al # of neighbors = 2396097 Ave neighs/atom = 299.512 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.314844773448, Press = -2.28248384047114 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 319.73962 -115861.54 0 -115530.94 372.90235 118723.85 9000 316.87199 -115923.3 0 -115595.67 -1021.6266 118695.98 Loop time of 55.1586 on 1 procs for 1000 steps with 8000 atoms Performance: 1.566 ns/day, 15.322 hours/ns, 18.130 timesteps/s 44.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.035 | 54.035 | 54.035 | 0.0 | 97.96 Neigh | 0.40985 | 0.40985 | 0.40985 | 0.0 | 0.74 Comm | 0.11607 | 0.11607 | 0.11607 | 0.0 | 0.21 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.55138 | 0.55138 | 0.55138 | 0.0 | 1.00 Other | | 0.04664 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18205 ave 18205 max 18205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.39653e+06 ave 2.39653e+06 max 2.39653e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2396527 Ave neighs/atom = 299.566 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 312.81676624365, Press = -4.63412605882179 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 316.87199 -115923.3 0 -115595.67 -1021.6266 118695.98 10000 306.60669 -115978.74 0 -115661.73 -86.239503 118643.56 Loop time of 55.0186 on 1 procs for 1000 steps with 8000 atoms Performance: 1.570 ns/day, 15.283 hours/ns, 18.176 timesteps/s 45.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.989 | 53.989 | 53.989 | 0.0 | 98.13 Neigh | 0.33824 | 0.33824 | 0.33824 | 0.0 | 0.61 Comm | 0.14583 | 0.14583 | 0.14583 | 0.0 | 0.27 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.4517 | 0.4517 | 0.4517 | 0.0 | 0.82 Other | | 0.09399 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18201 ave 18201 max 18201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.39624e+06 ave 2.39624e+06 max 2.39624e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2396245 Ave neighs/atom = 299.531 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.406714309005, Press = -1.01929162833062 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 306.60669 -115978.74 0 -115661.73 -86.239503 118643.56 11000 328.05505 -115998.13 0 -115658.94 554.1771 118624.84 Loop time of 57.0954 on 1 procs for 1000 steps with 8000 atoms Performance: 1.513 ns/day, 15.860 hours/ns, 17.515 timesteps/s 43.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.912 | 55.912 | 55.912 | 0.0 | 97.93 Neigh | 0.41753 | 0.41753 | 0.41753 | 0.0 | 0.73 Comm | 0.1709 | 0.1709 | 0.1709 | 0.0 | 0.30 Output | 2.4796e-05 | 2.4788e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.45113 | 0.45113 | 0.45113 | 0.0 | 0.80 Other | | 0.1185 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18188 ave 18188 max 18188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.39595e+06 ave 2.39595e+06 max 2.39595e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2395947 Ave neighs/atom = 299.493 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.406760726695, Press = -1.32286504979889 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 286.61494 -115875.87 0 -115579.52 -341.69729 118731.17 12000 295.00808 -115896.56 0 -115591.53 -109.58442 118715.59 Loop time of 54.2567 on 1 procs for 1000 steps with 8000 atoms Performance: 1.592 ns/day, 15.071 hours/ns, 18.431 timesteps/s 47.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.082 | 53.082 | 53.082 | 0.0 | 97.84 Neigh | 0.33684 | 0.33684 | 0.33684 | 0.0 | 0.62 Comm | 0.20333 | 0.20333 | 0.20333 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.53214 | 0.53214 | 0.53214 | 0.0 | 0.98 Other | | 0.1021 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18173 ave 18173 max 18173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.39616e+06 ave 2.39616e+06 max 2.39616e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2396163 Ave neighs/atom = 299.52 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 293.388714691016, Press = 0.947969817048587 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 295.00808 -115896.56 0 -115591.53 -109.58442 118715.59 13000 292.08085 -115929.22 0 -115627.22 165.39942 118684.37 Loop time of 51.334 on 1 procs for 1000 steps with 8000 atoms Performance: 1.683 ns/day, 14.259 hours/ns, 19.480 timesteps/s 50.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.215 | 50.215 | 50.215 | 0.0 | 97.82 Neigh | 0.34821 | 0.34821 | 0.34821 | 0.0 | 0.68 Comm | 0.16142 | 0.16142 | 0.16142 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.50803 | 0.50803 | 0.50803 | 0.0 | 0.99 Other | | 0.1012 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18151 ave 18151 max 18151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.39646e+06 ave 2.39646e+06 max 2.39646e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2396462 Ave neighs/atom = 299.558 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 293.228973329503, Press = -0.903958192677113 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 292.08085 -115929.22 0 -115627.22 165.39942 118684.37 14000 296.41784 -115948.02 0 -115641.54 1241.7376 118659.87 Loop time of 52.6977 on 1 procs for 1000 steps with 8000 atoms Performance: 1.640 ns/day, 14.638 hours/ns, 18.976 timesteps/s 51.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.575 | 51.575 | 51.575 | 0.0 | 97.87 Neigh | 0.34679 | 0.34679 | 0.34679 | 0.0 | 0.66 Comm | 0.17172 | 0.17172 | 0.17172 | 0.0 | 0.33 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.55979 | 0.55979 | 0.55979 | 0.0 | 1.06 Other | | 0.04445 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18127 ave 18127 max 18127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.3961e+06 ave 2.3961e+06 max 2.3961e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2396105 Ave neighs/atom = 299.513 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 293.33719651487, Press = -0.974505981025375 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 296.41784 -115948.02 0 -115641.54 1241.7376 118659.87 15000 289.04483 -115951.66 0 -115652.8 -178.86864 118669.36 Loop time of 48.2124 on 1 procs for 1000 steps with 8000 atoms Performance: 1.792 ns/day, 13.392 hours/ns, 20.742 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.485 | 47.485 | 47.485 | 0.0 | 98.49 Neigh | 0.11087 | 0.11087 | 0.11087 | 0.0 | 0.23 Comm | 0.096973 | 0.096973 | 0.096973 | 0.0 | 0.20 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.44507 | 0.44507 | 0.44507 | 0.0 | 0.92 Other | | 0.07404 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18145 ave 18145 max 18145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.39629e+06 ave 2.39629e+06 max 2.39629e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2396289 Ave neighs/atom = 299.536 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.181077573207, Press = -1.49181334937766 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 289.04483 -115951.66 0 -115652.8 -178.86864 118669.36 16000 286.17824 -115961.79 0 -115665.89 -3712.8173 118691.83 Loop time of 47.9654 on 1 procs for 1000 steps with 8000 atoms Performance: 1.801 ns/day, 13.324 hours/ns, 20.848 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.335 | 47.335 | 47.335 | 0.0 | 98.68 Neigh | 0.093558 | 0.093558 | 0.093558 | 0.0 | 0.20 Comm | 0.12392 | 0.12392 | 0.12392 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33925 | 0.33925 | 0.33925 | 0.0 | 0.71 Other | | 0.07404 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18137 ave 18137 max 18137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.39735e+06 ave 2.39735e+06 max 2.39735e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2397348 Ave neighs/atom = 299.668 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.306604248002, Press = -0.957836911159111 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 286.17824 -115961.79 0 -115665.89 -3712.8173 118691.83 17000 301.49959 -115961.7 0 -115649.96 -1246.8942 118669.78 Loop time of 47.8797 on 1 procs for 1000 steps with 8000 atoms Performance: 1.805 ns/day, 13.300 hours/ns, 20.886 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.011 | 47.011 | 47.011 | 0.0 | 98.18 Neigh | 0.23966 | 0.23966 | 0.23966 | 0.0 | 0.50 Comm | 0.11517 | 0.11517 | 0.11517 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.43216 | 0.43216 | 0.43216 | 0.0 | 0.90 Other | | 0.08211 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18136 ave 18136 max 18136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.3967e+06 ave 2.3967e+06 max 2.3967e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2396700 Ave neighs/atom = 299.587 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.209904690796, Press = -0.815844473510322 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 301.49959 -115961.7 0 -115649.96 -1246.8942 118669.78 18000 280.82277 -115985.78 0 -115695.42 -991.5882 118647.47 Loop time of 45.4743 on 1 procs for 1000 steps with 8000 atoms Performance: 1.900 ns/day, 12.632 hours/ns, 21.990 timesteps/s 52.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.789 | 44.789 | 44.789 | 0.0 | 98.49 Neigh | 0.10314 | 0.10314 | 0.10314 | 0.0 | 0.23 Comm | 0.14145 | 0.14145 | 0.14145 | 0.0 | 0.31 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.40715 | 0.40715 | 0.40715 | 0.0 | 0.90 Other | | 0.03388 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18121 ave 18121 max 18121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.39655e+06 ave 2.39655e+06 max 2.39655e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2396548 Ave neighs/atom = 299.568 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.250632019484, Press = 1.08023727318913 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 280.82277 -115985.78 0 -115695.42 -991.5882 118647.47 19000 302.56394 -115986.72 0 -115673.88 1606.9237 118623.15 Loop time of 37.5281 on 1 procs for 1000 steps with 8000 atoms Performance: 2.302 ns/day, 10.424 hours/ns, 26.647 timesteps/s 66.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.847 | 36.847 | 36.847 | 0.0 | 98.18 Neigh | 0.18664 | 0.18664 | 0.18664 | 0.0 | 0.50 Comm | 0.11527 | 0.11527 | 0.11527 | 0.0 | 0.31 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.3323 | 0.3323 | 0.3323 | 0.0 | 0.89 Other | | 0.04696 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18166 ave 18166 max 18166 min Histogram: 1 0 0ogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.39556e+06 ave 2.39556e+06 max 2.39556e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2395556 Ave neighs/atom = 299.445 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 333.111249683406, Press = -0.916925594306509 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 340.23135 -115920.3 0 -115568.52 4650.9158 118655.93 20000 335.65388 -115939.64 0 -115592.59 -1947.2093 118706.23 Loop time of 38.8383 on 1 procs for 1000 steps with 8000 atoms Performance: 2.225 ns/day, 10.788 hours/ns, 25.748 timesteps/s 64.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.225 | 38.225 | 38.225 | 0.0 | 98.42 Neigh | 0.11363 | 0.11363 | 0.11363 | 0.0 | 0.29 Comm | 0.12293 | 0.12293 | 0.12293 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32572 | 0.32572 | 0.32572 | 0.0 | 0.84 Other | | 0.05068 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18174 ave 18174 max 18174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.39706e+06 ave 2.39706e+06 max 2.39706e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2397062 Ave neighs/atom = 299.633 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 332.946041956931, Press = 0.111989979620586 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 335.65388 -115939.64 0 -115592.59 -1947.2093 118706.23 21000 330.67042 -115951.31 0 -115609.41 1135.7543 118666.32 Loop time of 48.0067 on 1 procs for 1000 steps with 8000 atoms Performance: 1.800 ns/day, 13.335 hours/ns, 20.830 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.201 | 47.201 | 47.201 | 0.0 | 98.32 Neigh | 0.11728 | 0.11728 | 0.11728 | 0.0 | 0.24 Comm | 0.15185 | 0.15185 | 0.15185 | 0.0 | 0.32 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.47055 | 0.47055 | 0.47055 | 0.0 | 0.98 Other | | 0.06577 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18180 ave 18180 max 18180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.39608e+06 ave 2.39608e+06 max 2.39608e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2396081 Ave neighs/atom = 299.51 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.119317555218, Press = 0.577277972212572 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 330.67042 -115951.31 0 -115609.41 1135.7543 118666.32 22000 344.03892 -115939.43 0 -115583.71 2719.9523 118657.97 Loop time of 47.2789 on 1 procs for 1000 steps with 8000 atoms Performance: 1.827 ns/day, 13.133 hours/ns, 21.151 timesteps/s 51.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.468 | 46.468 | 46.468 | 0.0 | 98.29 Neigh | 0.097941 | 0.0979| 0.00 Comm | 0.10867 | 0.10867 | 0.10867 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.50008 | 0.50008 | 0.50008 | 0.0 | 1.11 Other | | 0.06062 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18229 ave 18229 max 18229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.39862e+06 ave 2.39862e+06 max 2.39862e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2398616 Ave neighs/atom = 299.827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.166988726077, Press = -0.852617810159172 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 314.55158 -116081.44 0 -115756.21 -1915.8853 118590.63 23000 320.12471 -116081.23 0 -115750.23 -1658.4514 118595.69 Loop time of 45.0646 on 1 procs for 1000 steps with 8000 atoms Performance: 1.917 ns/day, 12.518 hours/ns, 22.190 timesteps/s 57.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.365 | 44.365 | 44.365 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15597 | 0.15597 | 0.15597 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.46305 | 0.46305 | 0.46305 | 0.0 | 1.03 Other | | 0.08036 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18216 ave 18216 max 18216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.3979e+06 ave 2.3979e+06 max 2.3979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2397896 Ave neighs/atom = 299.737 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.117332193465, Press = -1.81244682739934 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 320.12471 -116081.23 0 -115750.23 -1658.4514 118595.69 24000 308.55907 -116084.6 0 -115765.56 3103.6572 118542.24 Loop time of 40.9689 on 1 procs for 1000 steps with 8000 atoms Performance: 2.109 ns/day, 11.380 hours/ns, 24.409 timesteps/s 62.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.315 | 40.315 | 40.315 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15887 | 0.15887 | 0.15887 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44437 | 0.44437 | 0.44437 | 0.0 | 1.08 Other | | 0.05036 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18212 ave 18212 max 18212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.39813e+06 ave 2.39813e+06 max 2.39813e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2398126 Ave neighs/atom = 299.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.146130996631, Press = 0.327603520539695 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 308.55907 -116084.6 0 -115765.56 3103.6572 118542.24 25000 318.92935 -116075.62 0 -115745.86 481.29811 118573.61 Loop time of 34.9744 on 1 procs for 1000 steps with 8000 atoms Performance: 2.470 ns/day, 9.715 hours/ns, 28.592 timesteps/s 74.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.48 | 34.48 | 34.48 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1076 | 0.1076 | 0.1076 | 0.0 | 0.31 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.35187 | 0.35187 | 0.35187 | 0.0 | 1.01 Other | | 0.03532 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18216 ave 18216 max 18216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.39888e+06 ave 2.39888e+06 max 2.39888e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2398885 Ave neighs/atom = 299.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.137693286664, Press = 1.10848684069174 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 318.92935 -116075.62 0 -115745.86 481.29811 118573.61 26000 309.31409 -116084.69 0 -115764.88 507.73597 118566.52 Loop time of 33.9421 on 1 procs for 1000 steps with 8000 atoms Performance: 2.546 ns/day, 9.428 hours/ns, 29.462 timesteps/s 74.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.491 | 33.491 | 33.491 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09586 | 0.09586 | 0.09586 | 0.0 | 0.28 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.31627 | 0.31627 | 0.31627 | 0.0 | 0.93 Other | | 0.03897 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18229 ave 18229 max 18229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.39837e+06 ave 2.39837e+06 max 2.39837e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2398367 Ave neighs/atom = 299.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.128335632824, Press = -0.599327721237423 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 309.31409 -116084.69 0 -115764.88 507.73597 118566.52 27000 313.60963 -116074.78 0 -115750.52 -2780.8588 118604.55 Loop time of 35.2083 on 1 procs for 1000 steps with 8000 atoms Performance: 2.454 ns/day, 9.780 hours/ns, 28.402 timesteps/s 71.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.78 | 34.78 | 34.78 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10786 | 0.10786 | 0.10786 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28582 | 0.28582 | 0.28582 | 0.0 | 0.81 Other | | 0.0343 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18205 ave 18205 max 18205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.39864e+06 ave 2.39864e+06 max 2.39864e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2398636 Ave neighs/atom = 299.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.153758261902, Press = -1.11826352538977 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 313.60963 -116074.78 0 -115750.52 -2780.8588 118604.55 28000 309.28337 -116077.53 0 -115757.75 -200.52617 118580.61 Loop time of 36.6032 on 1 procs for 1000 steps with 8000 atoms Performance: 2.360 ns/day, 10.168 hours/ns, 27.320 timesteps/s 69.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.134 | 36.134 | 36.134 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10165 | 0.10165 | 0.10165 | 0.0 | 0.28 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.31768 | 0.31768 | 0.31768 | 0.0 | 0.87 Other | | 0.05004 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18218 ave 18218 max 18218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.39782e+06 ave 2.39782e+06 max 2.39782e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2397822 Ave neighs/atom = 299.728 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.122083103379, Press = -1.6539964881219 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 309.28337 -116077.53 0 -115757.75 -200.52617 118580.61 29000 312.70126 -116081.34 0 -115758.02 -205.73804 118575.86 Loop time of 39.3708 on 1 procs for 1000 steps with 8000 atoms Performance: 2.195 ns/day, 10.936 hours/ns, 25.400 timesteps/s 63.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.906 | 38.906 | 38.906 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10477 | 0.10477 | 0.10477 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30757 | 0.30757 | 0.30757 | 0.0 | 0.78 Other | | 0.05207 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18209 ave 18209 max 18209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.39821e+06 ave 2.39821e+06 max 2.39821e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2398209 Ave neighs/atom = 299.776 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.151033575984, Press = 0.212790815774036 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 312.70126 -116081.34 0 -115758.02 -205.73804 118575.86 30000 314.70002 -116078.01 0 -115752.63 1724.777 118561.1 Loop time of 46.4029 on 1 procs for 1000 steps with 8000 atoms Performance: 1.862 ns/day, 12.890 hours/ns, 21.550 timesteps/s 54.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.76 | 45.76 | 45.76 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11741 | 0.11741 | 0.11741 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.49075 | 0.49075 | 0.49075 | 0.0 | 1.06 Other | | 0.03438 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18207 ave 18207 max 18207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.39832e+06 ave 2.39832e+06 max 2.39832e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2398323 Ave neighs/atom = 299.79 Neighbor list builds = 0 Dangerous builds = 0 118613.342842271 ALL DONE Total wall time: 0:23:07