LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.08005 4.08005 4.08005 Created orthogonal box = (0 0 0) to (40.8005 40.8005 40.8005) 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 = 8.45113 ghost atom cutoff = 8.45113 binsize = 4.22557, bins = 10 10 10 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) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -15720.021 0 -15547.812 2720.2628 67920.023 1000 344.65364 -15528.436 0 -15350.28 -3445.8742 69301.295 Loop time of 14.2176 on 1 procs for 1000 steps with 4000 atoms Performance: 6.077 ns/day, 3.949 hours/ns, 70.335 timesteps/s 65.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.967 | 13.967 | 13.967 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050969 | 0.050969 | 0.050969 | 0.0 | 0.36 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.16938 | 0.16938 | 0.16938 | 0.0 | 1.19 Other | | 0.03027 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 339320 ave 339320 max 339320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339320 Ave neighs/atom = 84.83 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) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 344.65364 -15528.436 0 -15350.28 -3445.8742 69301.295 2000 325.48257 -15545.772 0 -15377.526 -121.62225 69053.984 Loop time of 14.7012 on 1 procs for 1000 steps with 4000 atoms Performance: 5.877 ns/day, 4.084 hours/ns, 68.021 timesteps/s 62.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.434 | 14.434 | 14.434 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057732 | 0.057732 | 0.057732 | 0.0 | 0.39 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.17958 | 0.17958 | 0.17958 | 0.0 | 1.22 Other | | 0.02966 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8149 ave 8149 max 8149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345004 ave 345004 max 345004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345004 Ave neighs/atom = 86.251 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) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 325.48257 -15545.772 0 -15377.526 -121.62225 69053.984 3000 343.70809 -15541.339 0 -15363.672 -1199.8901 69128.327 Loop time of 15.3598 on 1 procs for 1000 steps with 4000 atoms Performance: 5.625 ns/day, 4.267 hours/ns, 65.105 timesteps/s 62.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.139 | 15.139 | 15.139 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034815 | 0.034815 | 0.034815 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15614 | 0.15614 | 0.15614 | 0.0 | 1.02 Other | | 0.03 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8138 ave 8138 max 8138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345507 ave 345507 max 345507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345507 Ave neighs/atom = 86.3768 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) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 343.70809 -15541.339 0 -15363.672 -1199.8901 69128.327 4000 321.20971 -15541.121 0 -15375.084 -1138.5359 69120.478 Loop time of 12.8768 on 1 procs for 1000 steps with 4000 atoms Performance: 6.710 ns/day, 3.577 hours/ns, 77.659 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 | 12.645 | 12.645 | 12.645 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032776 | 0.032776 | 0.032776 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18188 | 0.18188 | 0.18188 | 0.0 | 1.41 Other | | 0.01749 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160 ave 8160 max 8160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344999 ave 344999 max 344999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344999 Ave neighs/atom = 86.2498 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) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 321.20971 -15541.121 0 -15375.084 -1138.5359 69120.478 5000 332.24126 -15541.977 0 -15370.238 -41.685403 69073.713 Loop time of 14.4057 on 1 procs for 1000 steps with 4000 atoms Performance: 5.998 ns/day, 4.002 hours/ns, 69.417 timesteps/s 63.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.186 | 14.186 | 14.186 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04559 | 0.04559 | 0.04559 | 0.0 | 0.32 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14873 | 0.14873 | 0.14873 | 0.0 | 1.03 Other | | 0.02537 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344954 ave 344954 max 344954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344954 Ave neighs/atom = 86.2385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 328.177415052861, Press = 109.867097466398 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 332.24126 -15541.977 0 -15370.238 -41.685403 69073.713 6000 295.34368 -15567.18 0 -15414.514 618.2488 68888.055 Loop time of 14.9596 on 1 procs for 1000 steps with 4000 atoms Performance: 5.776 ns/day, 4.155 hours/ns, 66.847 timesteps/s 63.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.709 | 14.709 | 14.709 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062014 | 0.062014 | 0.062014 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16989 | 0.16989 | 0.16989 | 0.0 | 1.14 Other | | 0.01831 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8151 ave 8151 max 8151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344836 ave 344836 max 344836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344836 Ave neighs/atom = 86.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.335781593692, Press = -21.6640415849372 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 295.34368 -15567.18 0 -15414.514 618.2488 68888.055 7000 296.94892 -15561.835 0 -15408.339 724.35257 68912.361 Loop time of 14.3577 on 1 procs for 1000 steps with 4000 atoms Performance: 6.018 ns/day, 3.988 hours/ns, 69.649 timesteps/s 68.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.112 | 14.112 | 14.112 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035366 | 0.035366 | 0.035366 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15987 | 0.15987 | 0.15987 | 0.0 | 1.11 Other | | 0.05064 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344850 ave 344850 max 344850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344850 Ave neighs/atom = 86.2125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.044343264298, Press = 18.1957365541682 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 296.94892 -15561.835 0 -15408.339 724.35257 68912.361 8000 291.30041 -15564.714 0 -15414.137 -1284.6126 68978.73 Loop time of 12.9792 on 1 procs for 1000 steps with 4000 atoms Performance: 6.657 ns/day, 3.605 hours/ns, 77.047 timesteps/s 78.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.759 | 12.759 | 12.759 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036122 | 0.036122 | 0.036122 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16528 | 0.16528 | 0.16528 | 0.0 | 1.27 Other | | 0.01904 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344928 ave 344928 max 344928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344928 Ave neighs/atom = 86.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.133782963751, Press = -12.3417579546937 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 268.91331 -15575.177 0 -15436.173 1704.5006 68782.713 9000 271.91392 -15576.753 0 -15436.198 -769.95859 68882.188 Loop time of 11.6867 on 1 procs for 1000 steps with 4000 atoms Performance: 7.393 ns/day, 3.246 hours/ns, 85.567 timesteps/s 75.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.495 | 11.495 | 11.495 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031843 | 0.031843 | 0.031843 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1389 | 0.1389 | 0.1389 | 0.0 | 1.19 Other | | 0.02101 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344646 ave 344646 max 344646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344646 Ave neighs/atom = 86.1615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.315754395254, Press = -2.29983154948303 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 271.91392 -15576.753 0 -15436.198 -769.95859 68882.188 10000 268.73537 -15575.973 0 -15437.06 1106.748 68805.182 Loop time of 13.5782 on 1 procs for 1000 steps with 4000 atoms Performance: 6.363 ns/day, 3.772 hours/ns, 73.647 timesteps/s 67.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.343 | 13.343 | 13.343 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041039 | 0.041039 | 0.041039 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1489 | 0.1489 | 0.1489 | 0.0 | 1.10 Other | | 0.04552 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344437 ave 344437 max 344437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344437 Ave neighs/atom = 86.1093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.435766824815, Press = -5.05858220225691 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 268.73537 -15575.973 0 -15437.06 1106.748 68805.182 11000 271.20065 -15573.087 0 -15432.9 -1116.6124 68917.914 Loop time of 12.7456 on 1 procs for 1000 steps with 4000 atoms Performance: 6.779 ns/day, 3.540 hours/ns, 78.458 timesteps/s 75.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.526 | 12.526 | 12.526 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037082 | 0.037082 | 0.037082 | 0.0 | 0.29 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16507 | 0.16507 | 0.16507 | 0.0 | 1.30 Other | | 0.01746 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344520 ave 344520 max 344520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344520 Ave neighs/atom = 86.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.286941254791, Press = -0.991107684193522 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 271.20065 -15573.087 0 -15432.9 -1116.6124 68917.914 12000 270.5694 -15573.911 0 -15434.051 1394.6919 68805.073 Loop time of 11.7694 on 1 procs for 1000 steps with 4000 atoms Performance: 7.341 ns/day, 3.269 hours/ns, 84.966 timesteps/s 82.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.574 | 11.574 | 11.574 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048471 | 0.048471 | 0.048471 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13009 | 0.13009 | 0.13009 | 0.0 | 1.11 Other | | 0.01725 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177 ave 8177 max 8177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344447 ave 344447 max 344447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344447 Ave neighs/atom = 86.1118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.442035225564, Press = -1.48734502305251 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 270.5694 -15573.911 0 -15434.051 1394.6919 68805.073 13000 273.90078 -15575.914 0 -15434.331 -1755.7275 68931.892 Loop time of 12.1181 on 1 procs for 1000 steps with 4000 atoms Performance: 7.130 ns/day, 3.366 hours/ns, 82.521 timesteps/s 80.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.893 | 11.893 | 11.893 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03842 | 0.03842 | 0.03842 | 0.0 | 0.32 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16904 | 0.16904 | 0.16904 | 0.0 | 1.39 Other | | 0.01758 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344851 ave 344851 max 344851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344851 Ave neighs/atom = 86.2127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.374033378214, Press = -4.78314531623876 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 273.90078 -15575.914 0 -15434.331 -1755.7275 68931.892 14000 271.57344 -15573.091 0 -15432.711 -74.510578 68874.462 Loop time of 9.39885 on 1 procs for 1000 steps with 4000 atoms Performance: 9.193 ns/day, 2.611 hours/ns, 106.396 timesteps/s 95.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2328 | 9.2328 | 9.2328 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032138 | 0.032138 | 0.032138 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11721 | 0.11721 | 0.11721 | 0.0 | 1.25 Other | | 0.01664 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344401 ave 344401 max 344401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344401 Ave neighs/atom = 86.1003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.402819981813, Press = 3.06728438958744 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 271.57344 -15573.091 0 -15432.711 -74.510578 68874.462 15000 273.57223 -15574.046 0 -15432.633 243.99523 68855.082 Loop time of 10.2443 on 1 procs for 1000 steps with 4000 atoms Performance: 8.434 ns/day, 2.846 hours/ns, 97.615 timesteps/s 92.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.065 | 10.065 | 10.065 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034504 | 0.034504 | 0.034504 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12736 | 0.12736 | 0.12736 | 0.0 | 1.24 Other | | 0.01761 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344738 ave 344738 max 344738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344738 Ave neighs/atom = 86.1845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.319714171248, Press = -1.58173084678932 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 273.57223 -15574.046 0 -15432.633 243.99523 68855.082 16000 266.42367 -15571.691 0 -15433.973 -1050.9842 68923.025 Loop time of 10.9478 on 1 procs for 1000 steps with 4000 atoms Performance: 7.892 ns/day, 3.041 hours/ns, 91.342 timesteps/s 88.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.767 | 10.767 | 10.767 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034658 | 0.034658 | 0.034658 | 0.0 | 0.32 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12834 | 0.12834 | 0.12834 | 0.0 | 1.17 Other | | 0.01776 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344558 ave 344558 max 344558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344558 Ave neighs/atom = 86.1395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.310928329832, Press = -2.25559124133932 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 266.42367 -15571.691 0 -15433.973 -1050.9842 68923.025 17000 271.92569 -15576.913 0 -15436.351 936.8029 68809.821 Loop time of 11.6934 on 1 procs for 1000 steps with 4000 atoms Performance: 7.389 ns/day, 3.248 hours/ns, 85.518 timesteps/s 85.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.479 | 11.479 | 11.479 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047563 | 0.047563 | 0.047563 | 0.0 | 0.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14877 | 0.14877 | 0.14877 | 0.0 | 1.27 Other | | 0.01764 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344427 ave 344427 max 344427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344427 Ave neighs/atom = 86.1068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.368023028461, Press = -0.162068346233523 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 271.92569 -15576.913 0 -15436.351 936.8029 68809.821 18000 276.19698 -15572.891 0 -15430.121 -397.67542 68892.277 Loop time of 10.663 on 1 procs for 1000 steps with 4000 atoms Performance: 8.103 ns/day, 2.962 hours/ns, 93.782 timesteps/s 88.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.487 | 10.487 | 10.487 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033715 | 0.033715 | 0.033715 | 0.0 | 0.32 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12503 | 0.12503 | 0.12503 | 0.0 | 1.17 Other | | 0.01705 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344474 ave 344474 max 344474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344474 Ave neighs/atom = 86.1185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.366063817325, Press = -1.56445104437923 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 276.19698 -15572.891 0 -15430.121 -397.67542 68892.277 19000 276.33496 -15577.319 0 -15434.479 1045.2224 68804.882 Loop time of 10.1276 on 1 procs for 1000 steps with 4000 atoms Performance: 8.531 ns/day, 2.813 hours/ns, 98.740 timesteps/s 91.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9196 | 9.9196 | 9.9196 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049025 | 0.049025 | 0.049025 | 0.0 | 0.48 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14203 | 0.14203 | 0.14203 | 0.0 | 1.40 Other | | 0.0169 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344504 ave 344504 max 344504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344504 Ave neighs/atom = 86.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.348301041657, Press = -0.49359465167228 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 276.33496 -15577.319 0 -15434.479 1045.2224 68804.882 20000 276.36219 -15574.165 0 -15431.31 -576.19493 68891.525 Loop time of 10.1275 on 1 procs for 1000 steps with 4000 atoms Performance: 8.531 ns/day, 2.813 hours/ns, 98.742 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 | 9.938 | 9.938 | 9.938 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035506 | 0.035506 | 0.035506 | 0.0 | 0.35 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13613 | 0.13613 | 0.13613 | 0.0 | 1.34 Other | | 0.01778 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344529 ave 344529 max 344529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344529 Ave neighs/atom = 86.1322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.436872362042, Press = -1.91108643897258 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 276.36219 -15574.165 0 -15431.31 -576.19493 68891.525 21000 266.38887 -15574.673 0 -15436.973 614.08204 68833.41 Loop time of 10.1735 on 1 procs for 1000 steps with 4000 atoms Performance: 8.493 ns/day, 2.826 hours/ns, 98.295 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 | 9.9843 | 9.9843 | 9.9843 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035742 | 0.035742 | 0.035742 | 0.0 | 0.35 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13581 | 0.13581 | 0.13581 | 0.0 | 1.33 Other | | 0.01762 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344396 ave 344396 max 344396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344396 Ave neighs/atom = 86.099 Neighbor list builds = 0 Dangerous builds = 0 68863.55644128 ALL DONE Total wall time: 0:04:11