LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.91362 5.91362 5.91362 Created orthogonal box = (0 0 0) to (59.1362 59.1362 59.1362) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 17.3235 ghost atom cutoff = 17.3235 binsize = 8.66175, bins = 7 7 7 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) = 7.844 | 7.844 | 7.844 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -74912.518 0 -74760.986 782.68997 206804.48 1000 306.70506 -74760.776 0 -74602.237 3239.3731 206969.44 Loop time of 22.483 on 1 procs for 1000 steps with 4000 atoms Performance: 3.843 ns/day, 6.245 hours/ns, 44.478 timesteps/s 55.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.052 | 22.052 | 22.052 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14308 | 0.14308 | 0.14308 | 0.0 | 0.64 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.26082 | 0.26082 | 0.26082 | 0.0 | 1.16 Other | | 0.02698 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11097e+06 ave 1.11097e+06 max 1.11097e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1110968 Ave neighs/atom = 277.742 Neighbor list builds = 0 Dangerous builds = 0 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) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 306.70506 -74760.776 0 -74602.237 3239.3731 206969.44 2000 287.4219 -74758.373 0 -74609.802 -2117.9917 207207.13 Loop time of 24.9365 on 1 procs for 1000 steps with 4000 atoms Performance: 3.465 ns/day, 6.927 hours/ns, 40.102 timesteps/s 50.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.562 | 24.562 | 24.562 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051999 | 0.051999 | 0.051999 | 0.0 | 0.21 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.29325 | 0.29325 | 0.29325 | 0.0 | 1.18 Other | | 0.02962 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11379e+06 ave 1.11379e+06 max 1.11379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1113792 Ave neighs/atom = 278.448 Neighbor list builds = 0 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) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 287.4219 -74758.373 0 -74609.802 -2117.9917 207207.13 3000 298.7697 -74764.9 0 -74610.463 -1004.3727 207147.27 Loop time of 22.7721 on 1 procs for 1000 steps with 4000 atoms Performance: 3.794 ns/day, 6.326 hours/ns, 43.913 timesteps/s 57.2% CPU use with 1 MPI tasks x nno OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.046 | 24.046 | 24.046 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068996 | 0.068996 | 0.068996 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.21114 | 0.21114 | 0.21114 | 0.0 | 0.87 Other | | 0.03729 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11074e+06 ave 1.11074e+06 max 1.11074e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1110739 Ave neighs/atom = 277.685 Neighbor list builds = 0 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) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 340.69125 -74745.581 0 -74569.474 -583.65999 207168.25 4000 347.11462 -74743.534 0 -74564.106 -2513.3938 207257.65 Loop time of 24.6189 on 1 procs for 1000 steps with 4000 atoms Performance: 3.509 ns/day, 6.839 hours/ns, 40.619 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.317 | 24.317 | 24.317 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082895 | 0.082895 | 0.082895 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.20164 | 0.20164 | 0.20164 | 0.0 | 0.82 Other | | 0.01785 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11202e+06 ave 1.11202e+06 max 1.11202e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1112019 Ave neighs/atom = 278.005 Neighbor list builds = 0 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) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 347.11462 -74743.534 0 -74564.106 -2513.3938 207257.65 5000 328.82534 -74741.348 0 -74571.375 1174.0775 207097.69 Loop time of 23.8961 on 1 procs for 1000 steps with 4000 atoms Performance: 3.616 ns/day, 6.638 hours/ns, 41.848 timesteps/s 53.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.567 | 23.567 | 23.567 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092738 | 0.092738 | 0.092738 | 0.0 | 0.39 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.2017 | 0.2017 | 0.2017 | 0.0 | 0.84 Other | | 0.03459 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11062e+06 ave 1.11062e+06 max 1.11062e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1110620 Ave neighs/atom = 277.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 330.594012459196, Press = 63.3601421861769 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 328.82534 -74741.348 0 -74571.375 1174.0775 207097.69 6000 322.80845 -74731.607 0 -74564.743 388.83102 207148.74 Loop time of 21.7003 on 1 procs for 1000 steps with 4000 atoms Performance: 3.982 ns/day, 6.028 hours/ns, 46.082 timesteps/s 64.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.395 | 21.395 | 21.395 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078612 | 0.078612 | 0.078612 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18673 | 0.18673 | 0.18673 | 0.0 | 0.86 Other | | 0.03986 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11245e+06 ave 1.11245e+06 max 1.11245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1112453 Ave neighs/atom = 278.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.781225010409, Press = 20.2914086107326 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 322.80845 -74731.607 0 -74564.743 388.83102 207148.74 7000 339.57266 -74743.913 0 -74568.384 -1954.0346 207232.46 Loop time of 24.82 on 1 procs for 1000 steps with 4000 atoms Performance: 3.481 ns/day, 6.894 hours/ns, 40.290 timesteps/s 53.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.449 | 24.449 | 24.449 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086309 | 0.086309 | 0.086309 | 0.0 | 0.35 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.25353 | 0.25353 | 0.25353 | 0.0 | 1.02 Other | | 0.03111 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11138e+06 ave 1.11138e+06 max 1.11138e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1111383 Ave neighs/atom = 277.846 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.752456401055, Press = 3.36449295477938 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 339.57266 -74743.913 0 -74568.384 -1954.0346 207232.46 8000 326.20144 -74736.497 0 -74567.88 -1652.8173 207230.7 Loop time of 28.8869 on 1 procs for 1000 steps with 4000 atoms Performance: 2.991 ns/day, 8.024 hours/ns, 34.618 timesteps/s 44.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.567 | 28.567 | 28.567 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05743 | 0.05743 | 0.05743 | 0.0 | 0.20 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.24448 | 0.24448 | 0.24448 | 0.0 | 0.85 Other | | 0.0182 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11212e+06 ave 1.11212e+06 max 1.11212e+06 min Histogram: 1 0 0 0 0 0 0 0 Total # of neighbors = 1113323 Ave neighs/atom = 278.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.825638155563, Press = -0.431987407043589 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 309.40501 -74748.62 0 -74588.685 -954.27589 207176.15 9000 332.56258 -74758.92 0 -74587.015 -125.156 207124.11 Loop time of 29.4573 on 1 procs for 1000 steps with 4000 atoms Performance: 2.933 ns/day, 8.183 hours/ns, 33.947 timesteps/s 48.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.124 | 29.124 | 29.124 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061421 | 0.061421 | 0.061421 | 0.0 | 0.21 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.21662 | 0.21662 | 0.21662 | 0.0 | 0.74 Other | | 0.05525 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11215e+06 ave 1.11215e+06 max 1.11215e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1112147 Ave neighs/atom = 278.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.850614863095, Press = 3.21125541292585 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 332.56258 -74758.92 0 -74587.015 -125.156 207124.11 10000 302.05767 -74750.428 0 -74594.291 371.13798 207113.77 Loop time of 35.7875 on 1 procs for 1000 steps with 4000 atoms Performance: 2.414 ns/day, 9.941 hours/ns, 27.943 timesteps/s 38.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.261 | 35.261 | 35.261 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16114 | 0.16114 | 0.16114 | 0.0 | 0.45 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.32134 | 0.32134 | 0.32134 | 0.0 | 0.90 Other | | 0.04416 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1135e+06 ave 1.1135e+06 max 1.1135e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1113505 Ave neighs/atom = 278.376 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.589443499835, Press = 2.06093319657686 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 302.05767 -74750.428 0 -74594.291 371.13798 207113.77 11000 317.46166 -74751.557 0 -74587.458 -211.18805 207138.87 Loop time of 31.5804 on 1 procs for 1000 steps with 4000 atoms Performance: 2.736 ns/day, 8.772 hours/ns, 31.665 timesteps/s 42.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.114 | 31.114 | 31.114 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068351 | 0.068351 | 0.068351 | 0.0 | 0.22 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.33898 | 0.33898 | 0.33898 | 0.0 | 1.07 Other | | 0.05921 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11291e+06 ave 1.11291e+06 max 1.11291e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1112910 Ave neighs/atom = 278.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.545158674971, Press = 0.244671600394219 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 317.46166 -74751.557 0 -74587.458 -211.18805 207138.87 12000 310.84717 -74752.059 0 -74591.378 -541.53217 207152.07 Loop time of 29.6483 on 1 procs for 1000 steps with 4000 atoms Performance: 2.914 ns/day, 8.236 hours/ns, 33.729 timesteps/s 48.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.309 | 29.309 | 29.309 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068986 | 0.068986 | 0.068986 | 0.0 | 0.23 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.24971 | 0.24971 | 0.24971 | 0.0 | 0.84 Other | | 0.02035 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11245e+06 ave 1.11245e+06 max 1.11245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1112449 Ave neighs/atom = 278.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.524477247109, Press = -0.11010908214115 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 310.84717 -74752.059 0 -74591.378 -541.53217 207152.07 13000 308.80036 -74748.007 0 -74588.384 1258.0124 207079.69 Loop time of 30.5828 on 1 procs for 1000 steps with 4000 atoms Performance: 2.825 ns/day, 8.495 hours/ns, 32.698 timesteps/s 49.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.111 | 30.111 | 30.111 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11312 | 0.11312 | 0.11312 | 0.0 | 0.37 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.33738 | 0.33738 | 0.33738 | 0.0 | 1.10 Other | | 0.02111 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11314e+06 ave 1.11314e+06 max 1.11314e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1113143 Ave neighs/atom = 278.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.63973604124, Press = -0.207768482887894 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 308.80036 -74748.007 0 -74588.384 1258.0124 207079.69 14000 324.75041 -74753.434 0 -74585.566 -2045.0697 207217.21 Loop time of 27.4665 on 1 procs for 1000 steps with 4000 atoms Performance: 3.146 ns/day, 7.630 hours/ns, 36.408 timesteps/s 50.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.123 | 27.123 | 27.123 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060452 | 0.060452 | 0.060452 | 0.0 | 0.22 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.24661 | 0.24661 | 0.24661 | 0.0 | 0.90 Other | | 0.03598 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11269e+06 ave 1.11269e+06 max 1.11269e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1112687 Ave neighs/atom = 278.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.773810656185, Press = -0.244659435655598 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 324.75041 -74753.434 0 -74585.566 -2045.0697 207217.21 15000 324.47651 -74756.938 0 -74589.213 -1335.6681 207180.23 Loop time of 20.1167 on 1 procs for 1000 steps with 4000 atoms Performance: 4.295 ns/day, 5.588 hours/ns, 49.710 timesteps/s 67.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.851 | 19.851 | 19.851 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042723 | 0.042723 | 0.042723 | 0.0 | 0.21 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.2027 | 0.2027 | 0.2027 | 0.0 | 1.01 Other | | 0.01988 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11234e+06 ave 1.11234e+06 max 1.11234e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1112339 Ave neighs/atom = 278.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.959745129079, Press = -0.434643179132542 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 324.47651 -74756.938 0 -74589.213 -1335.6681 207180.23 16000 308.95799 -74746.171 0 -74586.467 1450.6793 207074.51 Loop time of 19.8224 on 1 procs for 1000 steps with 4000 atoms Performance: 4.359 ns/day, 5.506 hours/ns, 50.448 timesteps/s 69.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.553 | 19.553 | 19.553 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067169 | 0.067169 | 0.067169 | 0.0 | 0.34 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.18312 | 0.18312 | 0.18312 | 0.0 | 0.92 Other | | 0.01958 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11263e+06 ave 1.11263e+06 max 1.11263e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1112630 Ave neighs/atom = 278.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.000721815195, Press = 0.760227296268105 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 308.95799 -74746.171 0 -74586.467 1450.6793 207074.51 17000 300.92544 -74746.822 0 -74591.27 -472.31633 207157.03 Loop time of 20.4151 on 1 procs for 1000 steps with 4000 atoms Performance: 4.232 ns/day, 5.671 hours/ns, 48.983 timesteps/s 65.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.164 | 20.164 | 20.164 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054376 | 0.054376 | 0.054376 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17697 | 0.17697 | 0.17697 | 0.0 | 0.87 Other | | 0.01938 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11234e+06 ave 1.11234e+06 max 1.11234e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1112338 Ave neighs/atom = 278.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.81091670802, Press = 0.153018618246667 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 300.92544 -74746.822 0 -74591.27 -472.31633 207157.03 18000 311.80235 -74750.897 0 -74589.723 996.92891 207086.82 Loop time of 20.5722 on 1 procs for 1000 steps with 4000 atoms Performance: 4.200 ns/day, 5.715 hours/ns, 48.609 timesteps/s 67.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.325 | 20.325 | 20.325 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058783 | 0.058783 | 0.058783 | 0.0 | 0.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15245 | 0.15245 | 0.15245 | 0.0 | 0.74 Other | | 0.03566 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11263e+06 ave 1.11263e+06 max 1.11263e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1112630 Ave neighs/atom = 278.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.832924562703, Press = 0.433441958201324 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 311.80235 -74750.897 0 -74589.723 996.92891 207086.82 19000 324.24382 -74749.491 0 -74581.886 -299.35158 207147.58 Loop time of 18.1568 on 1 procs for 1000 steps with 4000 atoms Performance: 4.759 ns/day, 5.044 hours/ns, 55.076 timesteps/s 75.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.938 | 17.938 | 17.938 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066033 | 0.066033 | 0.066033 | 0.0 | 0.36 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.13314 | 0.13314 | 0.13314 | 0.0 | 0.73 Other | | 0.01946 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11398e+06 ave 1.11398e+06 max 1.11398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1113985 Ave neighs/atom = 278.496 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.108301869867, Press = -0.875757768494426 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 275.70204 -74776.034 0 -74633.52 -394.24188 207098.48 20000 269.95756 -74768.921 0 -74629.377 679.28522 207063.31 Loop time of 18.6522 on 1 procs for 1000 steps with 4000 atoms Performance: 4.632 ns/day, 5.181 hours/ns, 53.613 timesteps/s 70.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.434 | 18.434 | 18.434 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041381 | 0.041381 | 0.041381 | 0.0 | 0.22 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15775 | 0.15775 | 0.15775 | 0.0 | 0.85 Other | | 0.01922 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11461e+06 ave 1.11461e+06 max 1.11461e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114609 Ave neighs/atom = 278.652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.006822523311, Press = -0.28193647135949 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 269.95756 -74768.921 0 -74629.377 679.28522 207063.31 21000 268.33905 -74769.171 0 -74630.463 -701.67505 207123.15 Loop time of 17.3943 on 1 procs for 1000 steps with 4000 atoms Performance: 4.967 ns/day, 4.832 hours/ns, 57.490 timesteps/s 77.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.153 | 17.153 | 17.153 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061674 | 0.061674 | 0.061674 | 0.0 | 0.35 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.14019 | 0.14019 | 0.14019 | 0.0 | 0.81 Other | | 0.03933 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11413e+06 ave 1.11413e+06 max 1.11413e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114129 Ave neighs/atom = 278.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.067804184333, Press = 0.210423237714605 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 268.33905 -74769.171 0 -74630.463 -701.67505 207123.15 22000 270.70166 -74766.653 0 -74626.724 -2303.1426 207198.27 Loop time of 15.9678 on 1 procs for 1000 steps with 4000 atoms Performance: 5.411 ns/day, 4.435 hours/ns, 62.626 timesteps/s 83.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.738 | 15.738 | 15.738 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066035 | 0.066035 | 0.066035 | 0.0 | 0.41 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.145 | 0.145 | 0.145 | 0.0 | 0.91 Other | | 0.01876 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11384e+06 ave 1.11384e+06 max 1.11384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1113840 Ave neighs/atom = 278.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.064659589454, Press = -0.863398022107705 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 270.70166 -74766.653 0 -74626.724 -2303.1426 207198.27 23000 272.50135 -74772.424 0 -74631.565 580.03027 207062.34 Loop time of 16.2312 on 1 procs for 1000 steps with 4000 atoms Performance: 5.323 ns/day, 4.509 hours/ns, 61.610 timesteps/s 83.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.003 | 16.003 | 16.003 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048403 | 0.048403 | 0.048403 | 0.0 | 0.30 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15731 | 0.15731 | 0.15731 | 0.0 | 0.97 Other | | 0.02275 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11314e+06 ave 1.11314e+06 max 1.11314e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1113135 Ave neighs/atom = 278.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.08979075582, Press = -0.655728524407468 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 272.50135 -74772.424 0 -74631.565 580.03027 207062.34 24000 272.36467 -74767.473 0 -74626.684 310.64811 207082.31 Loop time of 14.6635 on 1 procs for 1000 steps with 4000 atoms Performance: 5.892 ns/day, 4.073 hours/ns, 68.196 timesteps/s 90.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.484 | 14.484 | 14.484 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041379 | 0.041379 | 0.041379 | 0.0 | 0.28 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11972 | 0.11972 | 0.11972 | 0.0 | 0.82 Other | | 0.01882 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11366e+06 ave 1.11366e+06 max 1.11366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1113659 Ave neighs/atom = 278.415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.14900453794, Press = 0.350418235498825 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 272.36467 -74767.473 0 -74626.684 310.64811 207082.31 25000 275.31576 -74769.591 0 -74627.277 -436.22963 207111.91 Loop time of 20.4284 on 1 procs for 1000 steps with 00 steps with 4000 atoms Performance: 5.792 ns/day, 4.143 hours/ns, 67.041 timesteps/s 89.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.705 | 14.705 | 14.705 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041245 | 0.041245 | 0.041245 | 0.0 | 0.28 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13806 | 0.13806 | 0.13806 | 0.0 | 0.93 Other | | 0.03189 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11473e+06 ave 1.11473e+06 max 1.11473e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114726 Ave neighs/atom = 278.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.635370958024, Press = -0.27042526749652 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 250.48732 -74783.772 0 -74654.293 925.16135 207023.87 26000 251.77608 -74779.983 0 -74649.837 578.21877 207046.12 Loop time of 23.1308 on 1 procs for 1000 steps with 4000 atoms Performance: 3.735 ns/day, 6.425 hours/ns, 43.232 timesteps/s 55.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.773 | 22.773 | 22.773 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085603 | 0.085603 | 0.085603 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.21489 | 0.21489 | 0.21489 | 0.0 | 0.93 Other | | 0.05684 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11516e+06 ave 1.11516e+06 max 1.11516e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1115165 Ave neighs/atom = 278.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.662087143986, Press = -0.0521571063921504 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 251.77608 -74779.983 0 -74649.837 578.21877 207046.12 27000 251.65719 -74782.847 0 -74652.763 198.21063 207057.72 Loop time of 22.8268 on 1 procs for 1000 steps with 4000 atoms Performance: 3.785 ns/day, 6.341 hours/ns, 43.808 timesteps/s 54.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.465 | 22.465 | 22.465 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11296 | 0.11296 | 0.11296 | 0.0 | 0.49 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.2303 | 0.2303 | 0.2303 | 0.0 | 1.01 Other | | 0.01847 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11488e+06 ave 1.11488e+06 max 1.11488e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114876 Ave neighs/atom = 278.719 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.621596687977, Press = -0.0697956416370335 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 251.65719 -74782.847 0 -74652.763 198.21063 207057.72 28000 250.83631 -74780.981 0 -74651.321 410.49163 207051 Loop time of 24.7198 on 1 procs for 1000 steps with 4000 atoms Performance: 3.495 ns/day, 6.867 hours/ns, 40.453 timesteps/s 50.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.391 | 24.391 | 24.391 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088793 | 0.088793 | 0.088793 | 0.0 | 0.36 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.20962 | 0.20962 | 0.20962 | 0.0 | 0.85 Other | | 0.0304 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11502e+06 ave 1.11502e+06 max 1.11502e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1115015 Ave neighs/atom = 278.754 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.622287027254, Press = -0.065024456011289 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 250.83631 -74780.981 0 -74651.321 410.49163 207051 29000 255.50502 -74781.818 0 -74649.744 285.82807 207055.89 Loop time of 25.7065 on 1 procs for 1000 steps with 4000 atoms Performance: 3.361 ns/day, 7.141 hours/ns, 38.901 timesteps/s 50.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.31 | 25.31 | 25.31 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09971 | 0.09971 | 0.09971 | 0.0 | 0.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.21791 | 0.21791 | 0.21791 | 0.0 | 0.85 Other | | 0.07847 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11451e+06 ave 1.11451e+06 max 1.11451e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114507 Ave neighs/atom = 278.627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.611553544413, Press = -0.00639907400399387 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 255.50502 -74781.818 0 -74649.744 285.82807 207055.89 30000 250.95397 -74783.07 0 -74653.349 328.08351 207051.15 Loop time of 22.9533 on 1 procs for 1000 steps with 4000 atoms Performance: 3.764 ns/day, 6.376 hours/ns, 43.567 timesteps/s 56.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.633 | 22.633 | 22.633 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085857 | 0.085857 | 0.085857 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17889 | 0.17889 | 0.17889 | 0.0 | 0.78 Other | | 0.05538 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11467e+06 ave 1.11467e+06 max 1.11467e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114666 Ave neighs/atom = 278.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.643581091702, Press = 0.2750726931094 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 250.95397 -74783.07 0 -74653.349 328.08351 207051.15 31000 246.79784 -74776.4 0 -74648.828 -300.16035 207090.13 Loop time of 24.7767 on 1 procs for 1000 steps with 4000 atoms Performance: 3.487 ns/day, 6.882 hours/ns, 40.361 timesteps/s 55.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.451 | 24.451 | 24.451 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069004 | 0.069004 | 0.069004 | 0.0 | 0.28 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.22961 | 0.22961 | 0.22961 | 0.0 | 0.93 Other | | 0.02722 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11468e+06 ave 1.11468e+06 max 1.11468e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114683 Ave neighs/atom = 278.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.608854271263, Press = 0.311796846192265 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 246.79784 -74776.4 0 -74648.828 -300.16035 207090.13 32000 251.24677 -74781.95 0 -74652.078 -1200.3982 207120.32 Loop time of 23.627 on 1 procs for 1000 steps with 4000 atoms Performance: 3.657 ns/day, 6.563 hours/ns, 42.325 timesteps/s 55.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.312 | 23.312 | 23.312 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064507 | 0.064507 | 0.064507 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.20539 | 0.20539 | 0.20539 | 0.0 | 0.87 Other | | 0.04475 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11447e+06 ave 1.11447e+06 max 1.11447e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114467 Ave neighs/atom = 278.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.580718412338, Press = 0.0919054832761058 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 251.24677 -74781.95 0 -74652.078 -1200.3982 207120.32 33000 251.65138 -74782.768 0 -74652.687 -955.12517 207108.27 Loop time of 23.6054 on 1 procs for 1000 steps with 4000 atoms Performance: 3.660 ns/day, 6.557 hours/ns, 42.363 timesteps/s 58.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.269 | 23.269 | 23.269 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072079 | 0.072079 | 0.072079 | 0.0 | 0.31 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.22861 | 0.22861 | 0.22861 | 0.0 | 0.97 Other | | 0.03545 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11448e+06 ave 1.11448e+06 max 1.11448e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114480 Ave neighs/atom = 278.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.593485979839, Press = -0.17778018428577 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 251.65138 -74782.768 0 -74652.687 -955.12517 207108.27 34000 254.02919 -74778.36 0 -74647.05 -471.60481 207095.04 Loop time of 23.2731 on 1 procs for 1000 steps with 4000 atoms Performance: 3.712 ns/day, 6.465 hours/ns, 42.968 timesteps/s 53.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.866 | 22.866 | 22.866 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10953 | 0.10953 | 0.10953 | 0.0 | 0.47 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.23219 | 0.23219 | 0.23219 | 0.0 | 1.00 Other | | 0.06574 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1147e+06 ave 1.1147e+06 max 1.1147e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114700 Ave neighs/atom = 278.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.630988717258, Press = -0.125865295892487 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 254.02919 -74778.36 0 -74647.05 -471.60481 207095.04 35000 254.48558 -74782.433 0 -74650.886 -0.90814315 207067.49 Loop time of 24.8385 on 1 procs for 1000 steps with 4000 atoms Performance: 3.478 ns/day, 6.900 hours/ns, 40.260 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 | 24.52 | 24.52 | 24.52 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092859 | 0.092859 | 0.092859 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.20762 | 0.20762 | 0.20762 | 0.0 | 0.84 Other | | 0.01846 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11441e+06 ave 1.11441e+06 max 1.11441e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114412 Ave neighs/atom = 278.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.692907909696, Press = -0.144604742436175 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 254.48558 -74782.433 0 -74650.886 -0.90814315 207067.49 36000 252.35841 -74780.705 0 -74650.258 -309.14743 207083.6 Loop time of 26.825 on 1 procs for 1000 steps with 4000 atoms Performance: 3.221 ns/day, 7.451 hours/ns, 37.279 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 | 26.487 | 26.487 | 26.487 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097675 | 0.097675 | 0.097675 | 0.0 | 0.36 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22015 | 0.22015 | 0.22015 | 0.0 | 0.82 Other | | 0.01976 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11433e+06 ave 1.11433e+06 max 1.11433e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114329 Ave neighs/atom = 278.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.722334348548, Press = -0.161910207499726 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 252.35841 -74780.705 0 -74650.258 -309.14743 207083.6 37000 245.45487 -74780.144 0 -74653.265 -96.878686 207074.59 Loop time of 22.4253 on 1 procs for 1000 steps with 4000 atoms Performance: 3.853 ns/day, 6.229 hours/ns, 44.592 timesteps/s 56.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.117 | 22.117 | 22.117 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052545 | 0.052545 | 0.052545 | 0.0 | 0.23 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.19683 | 0.19683 | 0.19683 | 0.0 | 0.88 Other | | 0.05927 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11481e+06 ave 1.11481e+06 max 1.11481e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114808 Ave neighs/atom = 278.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.713829003939, Press = -0.147623597818736 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 245.45487 -74780.144 0 -74653.265 -96.878686 207074.59 38000 255.48951 -74782.752 0 -74650.686 399.9223 207049.34 Loop time of 24.4789 on 1 procs for 1000 steps with 4000 atoms Performance: 3.530 ns/day, 6.800 hours/ns, 40.852 timesteps/s 52.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.164 | 24.164 | 24.164 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072256 | 0.072256 | 0.072256 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.2121 | 0.2121 | 0.2121 | 0.0 | 0.87 Other | | 0.03076 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11436e+06 ave 1.11436e+06 max 1.11436e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114364 Ave neighs/atom = 278.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.719998939618, Press = -0.0364698412256633 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 255.48951 -74782.752 0 -74650.686 399.9223 207049.34 39000 243.76963 -74776.286 0 -74650.278 -95.86038 207081.24 Loop time of 20.6562 on 1 procs for 1000 steps with 4000 atoms Performance: 4.183 ns/day, 5.738 hours/ns, 48.412 timesteps/s 61.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.35 | 20.35 | 20.35 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068583 | 0.068583 | 0.068583 | 0.0 | 0.33 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.21886 | 0.21886 | 0.21886 | 0.0 | 1.06 Other | | 0.01855 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1152e+06 ave 1.1152e+06 max 1.1152e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1115198 Ave neighs/atom = 278.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.692031413636, Press = 0.116379697108724 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 243.76963 -74776.286 0 -74650.278 -95.86038 207081.24 40000 250.29405 -74780.695 0 -74651.315 -928.13224 207110.82 Loop time of 20.0535 on 1 procs for 1000 steps with 4000 atoms Performance: 4.308 ns/day, 5.570 hours/ns, 49.867 timesteps/s 65.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.756 | 19.756 | 19.756 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062839 | 0.062839 | 0.062839 | 0.0 | 0.31 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.20004 | 0.20004 | 0.20004 | 0.0 | 1.00 Other | | 0.03497 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11438e+06 ave 1.11438e+06 max 1.11438e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114380 Ave neighs/atom = 278.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.71423656953, Press = 0.207965027409317 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 250.29405 -74780.695 0 -74651.315 -928.13224 207110.82 41000 257.5719 -74783.057 0 -74649.915 -1274.4899 207122.45 Loop time of 19.6481 on 1 procs for 1000 steps with 4000 atoms Performance: 4.397 ns/day, 5.458 hours/ns, 50.895 timesteps/s 69.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.336 | 19.336 | 19.336 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087264 | 0.087264 | 0.087264 | 0.0 | 0.44 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.1905 | 0.1905 | 0.1905 | 0.0 | 0.97 Other | | 0.03475 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11451e+06 ave 1.11451e+06 max 1.11451e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114512 Ave neighs/atom = 278.628 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.75236650276, Press = 0.0344570774395987 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 257.5719 -74783.057 0 -74649.915 -1274.4899 207122.45 42000 253.74709 -74781.727 0 -74650.563 -880.20744 207107.14 Loop time of 19.895 on 1 procs for 1000 steps with 4000 atoms Performance: 4.343 ns/day, 5.526 hours/ns, 50.264 timesteps/s 65.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.633 | 19.633 | 19.633 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075576 | 0.075576 | 0.075576 | 0.0 | 0.38 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16712 | 0.16712 | 0.16712 | 0.0 | 0.84 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11459e+06 ave 1.11459e+06 max 1.11459e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114587 Ave neighs/atom = 278.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.790897125298, Press = -0.123037781501773 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 253.74709 -74781.727 0 -74650.563 -880.20744 207107.14 43000 251.81484 -74779.709 0 -74649.543 -873.67281 207110.15 Loop time of 19.0657 on 1 procs for 1000 steps with 4000 atoms Performance: 4.532 ns/day, 5.296 hours/ns, 52.450 timesteps/s 69.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.811 | 18.811 | 18.811 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073769 | 0.073769 | 0.073769 | 0.0 | 0.39 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16064 | 0.16064 | 0.16064 | 0.0 | 0.84 Other | | 0.01987 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11426e+06 ave 1.11426e+06 max 1.11426e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114256 Ave neighs/atom = 278.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.792990298538, Press = -0.144364740376786 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 251.81484 -74779.709 0 -74649.543 -873.67281 207110.15 44000 253.0411 -74782.901 0 -74652.101 -280.5961 207078.52 Loop time of 23.9952 on 1 procs for 1000 steps with 4000 atoms Performance: 3.601 ns/day, 6.665 hours/ns, 41.675 timesteps/s 56.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.698 | 23.698 | 23.698 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042732 | 0.042732 | 0.042732 | 0.0 | 0.18 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22358 | 0.22358 | 0.22358 | 0.0 | 0.93 Other | | 0.03131 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11455e+06 ave 1.11455e+06 max 1.11455e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114547 Ave neighs/atom = 278.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.824948106116, Press = -0.18445277808434 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 253.0411 -74782.901 0 -74652.101 -280.5961 207078.52 45000 251.14503 -74780.862 0 -74651.042 -107.14652 207074.19 Loop time of 17.6564 on 1 procs for 1000 steps with 4000 atoms Performance: 4.893 ns/day, 4.905 hours/ns, 56.637 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 | 17.427 | 17.427 | 17.427 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070487 | 0.070487 | 0.070487 | 0.0 | 0.40 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.13985 | 0.13985 | 0.13985 | 0.0 | 0.79 Other | | 0.01883 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11432e+06 ave 1.11432e+06 max 1.11432e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114315 Ave neighs/atom = 278.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.857653057546, Press = -0.126930145198479 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 251.14503 -74780.862 0 -74651.042 -107.14652 207074.19 46000 246.349 -74781.591 0 -74654.25 594.65151 207041.62 Loop time of 16.956 on 1 procs for 1000 steps with 4000 atoms Performance: 5.096 ns/day, 4.710 hours/ns, 58.976 timesteps/s 76.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.714 | 16.714 | 16.714 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056437 | 0.056437 | 0.056437 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15767 | 0.15767 | 0.15767 | 0.0 | 0.93 Other | | 0.02772 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11485e+06 ave 1.11485e+06 max 1.11485e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114853 Ave neighs/atom = 278.713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.870203156712, Press = -0.0485839360555176 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 246.349 -74781.591 0 -74654.25 594.65151 207041.62 47000 255.74764 -74780.378 0 -74648.179 1094.4164 207023.03 Loop time of 16.1544 on 1 procs for 1000 steps with 4000 atoms Performance: 5.348 ns/day, 4.487 hours/ns, 61.903 timesteps/s 83.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.964 | 15.964 | 15.964 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043001 | 0.043001 | 0.043001 | 0.0 | 0.27 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1278 | 0.1278 | 0.1278 | 0.0 | 0.79 Other | | 0.01923 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11485e+06 ave 1.11485e+06 max 1.11485e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114847 Ave neighs/atom = 278.712 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.843785199675, Press = 0.0135019249457197 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 255.74764 -74780.378 0 -74648.179 1094.4164 207023.03 48000 252.51636 -74786.297 0 -74655.768 1405.8455 206998.39 Loop time of 17.1188 on 1 procs for 1000 steps with 4000 atoms Performance: 5.047 ns/day, 4.755 hours/ns, 58.415 timesteps/s 76.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.899 | 16.899 | 16.899 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041618 | 0.041618 | 0.041618 | 0.0 | 0.24 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15872 | 0.15872 | 0.15872 | 0.0 | 0.93 Other | | 0.01906 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11464e+06 ave 1.11464e+06 max 1.11464e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114639 Ave neighs/atom = 278.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.819769154555, Press = 0.195408177010051 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 252.51636 -74786.297 0 -74655.768 1405.8455 206998.39 49000 251.76685 -74779.919 0 -74649.778 557.72122 207046.93 Loop time of 16.7083 on 1 procs for 1000 steps with 4000 atoms Performance: 5.171 ns/day, 4.641 hours/ns, 59.850 timesteps/s 78.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.5 | 16.5 | 16.5 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042408 | 0.042408 | 0.042408 | 0.0 | 0.25 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14599 | 0.14599 | 0.14599 | 0.0 | 0.87 Other | | 0.01976 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11545e+06 ave 1.11545e+06 max 1.11545e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1115446 Ave neighs/atom = 278.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.814872095861, Press = 0.209861302582954 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 251.76685 -74779.919 0 -74649.778 557.72122 207046.93 50000 250.05906 -74780.381 0 -74651.122 -193.49697 207078.72 Loop time of 16.6462 on 1 procs for 1000 steps with 4000 atoms Performance: 5.190 ns/day, 4.624 hours/ns, 60.074 timesteps/s 76.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.386 | 16.386 | 16.386 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047764 | 0.047764 | 0.047764 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17193 | 0.17193 | 0.17193 | 0.0 | 1.03 Other | | 0.04064 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11458e+06 ave 1.11458e+06 max 1.11458e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114582 Ave neighs/atom = 278.646 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.799768893807, Press = 0.10109195752365 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 250.05906 -74780.381 0 -74651.122 -193.49697 207078.72 51000 258.60632 -74779.197 0 -74645.521 -439.30949 207092.84 Loop time of 14.8641 on 1 procs for 1000 steps with 4000 atoms Performance: 5.813 ns/day, 4.129 hours/ns, 67.276 timesteps/s 91.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.635 | 14.635 | 14.635 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067995 | 0.067995 | 0.067995 | 0.0 | 0.46 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.1373 | 0.1373 | 0.1373 | 0.0 | 0.92 Other | | 0.02384 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11482e+06 ave 1.11482e+06 max 1.11482e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114815 Ave neighs/atom = 278.704 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.83846451206, Press = -0.0423383894189416 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 258.60632 -74779.197 0 -74645.521 -439.30949 207092.84 52000 253.8848 -74782.159 0 -74650.923 -114.53921 207072.74 Loop time of 15.0138 on 1 procs for 1000 steps with 4000 atoms Performance: 5.755 ns/day, 4.171 hours/ns, 66.605 timesteps/s 88.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.815 | 14.815 | 14.815 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042243 | 0.042243 | 0.042243 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13776 | 0.13776 | 0.13776 | 0.0 | 0.92 Other | | 0.01851 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11434e+06 ave 1.11434e+06 max 1.11434e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114340 Ave neighs/atom = 278.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.8526163419, Press = -0.00865685579333043 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 253.8848 -74782.159 0 -74650.923 -114.53921 207072.74 53000 249.61278 -74780.386 0 -74651.358 -775.85012 207104.44 Loop time of 15.7646 on 1 procs for 1000 steps with 4000 atoms Performance: 5.481 ns/day, 4.379 hours/ns, 63.433 timesteps/s 80.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.573 | 15.573 | 15.573 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04029 | 0.04029 | 0.04029 | 0.0 | 0.26 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.13294 | 0.13294 | 0.13294 | 0.0 | 0.84 Other | | 0.01832 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11461e+06 ave 1.11461e+06 max 1.11461e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114608 Ave neighs/atom = 278.652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.882821705618, Press = 0.0225841700240864 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 249.61278 -74780.386 0 -74651.358 -775.85012 207104.44 54000 251.87616 -74780.185 0 -74649.987 -1301.9447 207127.74 Loop time of 14.1712 on 1 procs for 1000 steps with 4000 atoms Performance: 6.097 ns/day, 3.936 hours/ns, 70.566 timesteps/s 95.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.976 | 13.976 | 13.976 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041916 | 0.041916 | 0.041916 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13467 | 0.13467 | 0.13467 | 0.0 | 0.95 Other | | 0.01868 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11452e+06 ave 1.11452e+06 max 1.11452e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114517 Ave neighs/atom = 278.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.883488942706, Press = -0.104808307722189 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 251.87616 -74780.185 0 -74649.987 -1301.9447 207127.74 55000 253.71456 -74780.845 0 -74649.697 -1114.6653 207118.51 Loop time of 16.4442 on 1 procs for 1000 steps with 4000 atoms Performance: 5.254 ns/day, 4.568 hours/ns, 60.812 timesteps/s 85.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.222 | 16.222 | 16.222 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056851 | 0.056851 | 0.056851 | 0.0 | 0.35 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.14575 | 0.14575 | 0.14575 | 0.0 | 0.89 Other | | 0.02001 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11412e+06 ave 1.11412e+06 max 1.11412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114119 Ave neighs/atom = 278.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.86746364707, Press = -0.18836758441545 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 253.71456 -74780.845 0 -74649.697 -1114.6653 207118.51 56000 251.56459 -74781.115 0 -74651.079 -831.01231 207105.47 Loop time of 15.0406 on 1 procs for 1000 steps with 4000 atoms Performance: 5.744 ns/day, 4.178 hours/ns, 66.487 timesteps/s 91.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.848 | 14.848 | 14.848 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043955 | 0.043955 | 0.043955 | 0.0 | 0.29 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.13016 | 0.13016 | 0.13016 | 0.0 | 0.87 Other | | 0.01887 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11455e+06 ave 1.11455e+06 max 1.11455e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114548 Ave neighs/atom = 278.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.873314511095, Press = -0.209056716111954 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 251.56459 -74781.115 0 -74651.079 -831.01231 207105.47 57000 255.31243 -74781.059 0 -74649.085 67.05711 207066.74 Loop time of 14.6702 on 1 procs for 1000 steps with 4000 atoms Performance: 5.889 ns/day, 4.075 hours/ns, 68.165 timesteps/s 87.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.479 | 14.479 | 14.479 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040269 | 0.040269 | 0.040269 | 0.0 | 0.27 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.13298 | 0.13298 | 0.13298 | 0.0 | 0.91 Other | | 0.01828 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11435e+06 ave 1.11435e+06 max 1.11435e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114353 Ave neighs/atom = 278.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.897824524744, Press = -0.187954973231391 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 255.31243 -74781.059 0 -74649.085 67.05711 207066.74 58000 247.99441 -74781.926 0 -74653.734 766.41442 207033.42 Loop time of 15.3142 on 1 procs for 1000 steps with 4000 atoms Performance: 5.642 ns/day, 4.254 hours/ns, 65.299 timesteps/s 91.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.105 | 15.105 | 15.105 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04463 | 0.04463 | 0.04463 | 0.0 | 0.29 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.14501 | 0.14501 | 0.14501 | 0.0 | 0.95 Other | | 0.01931 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11472e+06 ave 1.11472e+06 max 1.11472e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114720 Ave neighs/atom = 278.68 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.890840337864, Press = -0.128800872063457 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 247.99441 -74781.926 0 -74653.734 766.41442 207033.42 59000 256.12455 -74781.583 0 -74649.189 1385.7812 207008.05 Loop time of 14.7254 on 1 procs for 1000 steps with 4000 atoms Performance: 5.867 ns/day, 4.090 hours/ns, 67.910 timesteps/s 91.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.503 | 14.503 | 14.503 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054998 | 0.054998 | 0.054998 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14835 | 0.14835 | 0.14835 | 0.0 | 1.01 Other | | 0.01915 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11506e+06 ave 1.11506e+06 max 1.11506e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1115057 Ave neighs/atom = 278.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.878060918905, Press = -0.00706343077096248 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 256.12455 -74781.583 0 -74649.189 1385.7812 207008.05 60000 259.91264 -74781.342 0 -74646.99 1991.9317 206982.29 Loop time of 12.6763 on 1 procs for 1000 steps with 4000 atoms Performance: 6.816 ns/day, 3.521 hours/ns, 78.887 timesteps/s 95.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.502 | 12.502 | 12.502 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037817 | 0.037817 | 0.037817 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.11869 | 0.11869 | 0.11869 | 0.0 | 0.94 Other | | 0.01733 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11498e+06 ave 1.11498e+06 max 1.11498e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114976 Ave neighs/atom = 278.744 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.880283097033, Press = 0.116616875896653 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 259.91264 -74781.342 0 -74646.99 1991.9317 206982.29 61000 250.78845 -74781.025 0 -74651.389 1421.8242 207006.9 Loop time of 11.7462 on 1 procs for 1000 steps with 4000 atoms Performance: 7.356 ns/day, 3.263 hours/ns, 85.134 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.59 | 11.59 | 11.59 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036036 | 0.036036 | 0.036036 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10314 | 0.10314 | 0.10314 | 0.0 | 0.88 Other | | 0.01676 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11502e+06 ave 1.11502e+06 max 1.11502e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1115015 Ave neighs/atom = 278.754 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.907155508574, Press = 0.218338254831744 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 250.78845 -74781.025 0 -74651.389 1421.8242 207006.9 62000 257.33366 -74779.515 0 -74646.497 318.87891 207058.9 Loop time of 11.2918 on 1 procs for 1000 steps with 4000 atoms Performance: 7.652 ns/day, 3.137 hours/ns, 88.560 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.144 | 11.144 | 11.144 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034031 | 0.034031 | 0.034031 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.097508 | 0.097508 | 0.097508 | 0.0 | 0.86 Other | | 0.01599 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11482e+06 ave 1.11482e+06 max 1.11482e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114816 Ave neighs/atom = 278.704 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.932635594372, Press = 0.0567378988172246 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 257.33366 -74779.515 0 -74646.497 318.87891 207058.9 63000 252.8247 -74781.258 0 -74650.57 -7.9074002 207069.3 Loop time of 11.3796 on 1 procs for 1000 steps with 4000 atoms Performance: 7.593 ns/day, 3.161 hours/ns, 87.876 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.231 | 11.231 | 11.231 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034609 | 0.034609 | 0.034609 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.098285 | 0.098285 | 0.098285 | 0.0 | 0.86 Other | | 0.016 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1147e+06 ave 1.1147e+06 max 1.1147e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114698 Ave neighs/atom = 278.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.932333839202, Press = 0.0366382000477352 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 252.8247 -74781.258 0 -74650.57 -7.9074002 207069.3 64000 246.92224 -74780.321 0 -74652.684 -585.01942 207095.66 Loop time of 11.4175 on 1 procs for 1000 steps with 4000 atoms Performance: 7.567 ns/day, 3.172 hours/ns, 87.585 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.267 | 11.267 | 11.267 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034969 | 0.034969 | 0.034969 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.099189 | 0.099189 | 0.099189 | 0.0 | 0.87 Other | | 0.01625 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11448e+06 ave 1.11448e+06 max 1.11448e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114477 Ave neighs/atom = 278.619 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.945325806552, Press = 0.0119701042410173 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 246.92224 -74780.321 0 -74652.684 -585.01942 207095.66 65000 255.69854 -74779.082 0 -74646.908 -1752.3942 207150.15 Loop time of 11.3597 on 1 procs for 1000 steps with 4000 atoms Performance: 7.606 ns/day, 3.155 hours/ns, 88.030 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.211 | 11.211 | 11.211 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034755 | 0.034755 | 0.034755 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.098018 | 0.098018 | 0.098018 | 0.0 | 0.86 Other | | 0.01617 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11441e+06 ave 1.11441e+06 max 1.11441e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1114412 Ave neighs/atom = 278.603 Neighbor list builds = 0 Dangerous builds = 0 207068.913561629 ALL DONE Total wall time: 0:21:46