LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, 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 -13440 0 -13267.791 2768.9198 66430.353 1000 356.02543 -13270.589 0 -13086.555 -45.69314 67294.589 Loop time of 13.68 on 1 procs for 1000 steps with 4000 atoms Performance: 6.316 ns/day, 3.800 hours/ns, 73.099 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 | 13.397 | 13.397 | 13.397 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033986 | 0.033986 | 0.033986 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.21792 | 0.21792 | 0.21792 | 0.0 | 1.59 Other | | 0.03134 | | | 0.23 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 356.02543 -13270.589 0 -13086.555 -45.69314 67294.589 2000 329.9665 -13268.032 0 -13097.468 -901.86173 67333.011 Loop time of 17.0097 on 1 procs for 1000 steps with 4000 atoms Performance: 5.079 ns/day, 4.725 hours/ns, 58.790 timesteps/s 59.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.689 | 16.689 | 16.689 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091984 | 0.091984 | 0.091984 | 0.0 | 0.54 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19031 | 0.19031 | 0.19031 | 0.0 | 1.12 Other | | 0.03851 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8025 ave 8025 max 8025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340585 ave 340585 max 340585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340585 Ave neighs/atom = 85.1462 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 329.9665 -13268.032 0 -13097.468 -901.86173 67333.011 3000 331.66926 -13267.822 0 -13096.378 -90.145291 67279.678 Loop time of 12.7382 on 1 procs for 1000 steps with 4000 atoms Performance: 6.783 ns/day, 3.538 hours/ns, 78.504 timesteps/s 74.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.475 | 12.475 | 12.475 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034451 | 0.034451 | 0.034451 | 0.0 | 0.27 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1672 | 0.1672 | 0.1672 | 0.0 | 1.31 Other | | 0.062 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8019 ave 8019 max 8019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340558 ave 340558 max 340558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340558 Ave neighs/atom = 85.1395 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 331.66926 -13267.822 0 -13096.378 -90.145291 67279.678 4000 337.09679 -13266.477 0 -13092.228 429.83185 67244.883 Loop time of 16.2759 on 1 procs for 1000 steps with 4000 atoms Performance: 5.308 ns/day, 4.521 hours/ns, 61.441 timesteps/s 58.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.986 | 15.986 | 15.986 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034568 | 0.034568 | 0.034568 | 0.0 | 0.21 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.2374 | 0.2374 | 0.2374 | 0.0 | 1.46 Other | | 0.01778 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8015 ave 8015 max 8015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340658 ave 340658 max 340658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340658 Ave neighs/atom = 85.1645 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 337.09679 -13266.477 0 -13092.228 429.83185 67244.883 5000 325.75064 -13266.869 0 -13098.484 -51.596071 67275.22 Loop time of 12.0848 on 1 procs for 1000 steps with 4000 atoms Performance: 7.149 ns/day, 3.357 hours/ns, 82.748 timesteps/s 77.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.869 | 11.869 | 11.869 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034353 | 0.034353 | 0.034353 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16323 | 0.16323 | 0.16323 | 0.0 | 1.35 Other | | 0.01773 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8023 ave 8023 max 8023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340759 ave 340759 max 340759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340759 Ave neighs/atom = 85.1898 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 329.84430780967, Press = -545.951821620214 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 325.75064 -13266.869 0 -13098.484 -51.596071 67275.22 6000 333.87933 -13264.124 0 -13134.595 -454.482 67204.549 Loop time of 14.5688 on 1 procs for 1000 steps with 4000 atoms Performance: 5.930 ns/day, 4.047 hours/ns, 68.640 timesteps/s 62.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.273 | 14.273 | 14.273 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082032 | 0.082032 | 0.082032 | 0.0 | 0.56 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19207 | 0.19207 | 0.19207 | 0.0 | 1.32 Other | | 0.02159 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8076 ave 8076 max 8076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340770 ave 340770 max 340770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340770 Ave neighs/atom = 85.1925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.805395689178, Press = 52.489497117189 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 295.0772 -13287.124 0 -13134.595 -454.482 67204.549 7000 294.33893 -13292.946 0 -13140.799 -1198.0829 67230.672 Loop time of 15.4543 on 1 procs for 1000 steps with 4000 atoms Performance: 5.591 ns/day, 4.293 hours/ns, 64.707 timesteps/s 62.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.105 | 15.105 | 15.105 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065649 | 0.065649 | 0.065649 | 0.0 | 0.42 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.24992 | 0.24992 | 0.24992 | 0.0 | 1.62 Other | | 0.03388 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8042 ave 8042 max 8042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340755 ave 340755 max 340755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340755 Ave neighs/atom = 85.1887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.039787582215, Press = 24.2073206446896 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 294.33893 -13292.946 0 -13140.799 -1198.0829 67230.672 8000 292.35621 -13286.321 0 -13135.198 -742.49938 67217.967 Loop time of 14.8539 on 1 procs for 1000 steps with 4000 atoms Performance: 5.817 ns/day, 4.126 hours/ns, 67.323 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 | 14.626 | 14.626 | 14.626 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051302 | 0.051302 | 0.051302 | 0.0 | 0.35 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1582 | 0.1582 | 0.1582 | 0.0 | 1.07 Other | | 0.01848 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340866 ave 340866 max 340866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340866 Ave neighs/atom = 85.2165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.751537293537, Press = 9.19886191420476 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 292.35621 -13286.321 0 -13135.198 -742.49938 67217.967 9000 291.66992 -13291.285 0 -13140.518 -387.57623 67176.68 Loop time of 12.7568 on 1 procs for 1000 steps with 4000 atoms Performance: 6.773 ns/day, 3.544 hours/ns, 78.390 timesteps/s 71.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.5 | 12.5 | 12.5 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061932 | 0.061932 | 0.061932 | 0.0 | 0.49 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17776 | 0.17776 | 0.17776 | 0.0 | 1.39 Other | | 0.01703 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8037 ave 8037 max 8037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340722 ave 340722 max 340722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340722 Ave neighs/atom = 85.1805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.488333834381, Press = 4.67438224686815 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 291.66992 -13291.285 0 -13140.518 -387.57623 67176.68 10000 294.50463 -13286.725 0 -13134.492 -184.09832 67180.432 Loop time of 13.9777 on 1 procs for 1000 steps with 4000 atoms Performance: 6.181 ns/day, 3.883 hours/ns, 71.542 timesteps/s 66.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.762 | 13.762 | 13.762 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042773 | 0.042773 | 0.042773 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15609 | 0.15609 | 0.15609 | 0.0 | 1.12 Other | | 0.01733 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8091 ave 8091 max 8091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340818 ave 340818 max 340818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340818 Ave neighs/atom = 85.2045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.856381599134, Press = 2.27773854624822 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 294.50463 -13286.725 0 -13134.492 -184.09832 67180.432 11000 292.37658 -13287.614 0 -13136.481 -16.621591 67154.71 Loop time of 14.435 on 1 procs for 1000 steps with 4000 atoms Performance: 5.985 ns/day, 4.010 hours/ns, 69.276 timesteps/s 64.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.221 | 14.221 | 14.221 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033066 | 0.033066 | 0.033066 | 0.0 | 0.23 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1508 | 0.1508 | 0.1508 | 0.0 | 1.04 Other | | 0.02985 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8033 ave 8033 max 8033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340757 ave 340757 max 340757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340757 Ave neighs/atom = 85.1893 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.967708832788, Press = 1.04947432208275 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 292.37658 -13287.614 0 -13136.481 -16.621591 67154.71 12000 295.92259 -13287.916 0 -13134.951 768.82137 67098.302 Loop time of 15.7098 on 1 procs for 1000 steps with 4000 atoms Performance: 5.500 ns/day, 4.364 hours/ns, 63.654 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 | 15.442 | 15.442 | 15.442 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079423 | 0.079423 | 0.079423 | 0.0 | 0.51 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17028 | 0.17028 | 0.17028 | 0.0 | 1.08 Other | | 0.01849 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340772 ave 340772 max 340772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340772 Ave neighs/atom = 85.193 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.189309282576, Press = 0.576640390284008 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 295.92259 -13287.916 0 -13134.951 768.82137 67098.302 13000 294.16502 -13289.884 0 -13137.827 1526.6375 67023.58 Loop time of 14.5009 on 1 procs for 1000 steps with 4000 atoms Performance: 5.958 ns/day, 4.028 hours/ns, 68.961 timesteps/s 63.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.218 | 14.218 | 14.218 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049263 | 0.049263 | 0.049263 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.20433 | 0.20433 | 0.20433 | 0.0 | 1.41 Other | | 0.0297 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8086 ave 8086 max 8086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340916 ave 340916 max 340916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340916 Ave neighs/atom = 85.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.073271378255, Press = 1.36090962740551 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 294.16502 -13289.884 0 -13137.827 1526.6375 67023.58 14000 302.61262 -13286.501 0 -13130.077 1059.3432 67079.158 Loop time of 12.0807 on 1 procs for 1000 steps with 4000 atoms Performance: 7.152 ns/day, 3.356 hours/ns, 82.777 timesteps/s 74.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.837 | 11.837 | 11.837 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067842 | 0.067842 | 0.067842 | 0.0 | 0.56 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14987 | 0.14987 | 0.14987 | 0.0 | 1.24 Other | | 0.02565 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8049 ave 8049 max 8049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340975 ave 340975 max 340975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340975 Ave neighs/atom = 85.2438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.173958676168, Press = 3.19075303893248 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 302.61262 -13286.501 0 -13130.077 1059.3432 67079.158 15000 290.2553 -13287.719 0 -13137.683 509.28481 67118.674 Loop time of 13.2983 on 1 procs for 1000 steps with 4000 atoms Performance: 6.497 ns/day, 3.694 hours/ns, 75.198 timesteps/s 68.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.085 | 13.085 | 13.085 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044418 | 0.044418 | 0.044418 | 0.0 | 0.33 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15222 | 0.15222 | 0.15222 | 0.0 | 1.14 Other | | 0.01693 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8086 ave 8086 max 8086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341053 ave 341053 max 341053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341053 Ave neighs/atom = 85.2632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.312391532815, Press = 3.18792487837773 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 290.2553 -13287.719 0 -13137.683 509.28481 67118.674 16000 296.94066 -13289.499 0 -13136.007 290.63425 67125.353 Loop time of 12.3629 on 1 procs for 1000 steps with 4000 atoms Performance: 6.989 ns/day, 3.434 hours/ns, 80.887 timesteps/s 72.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.154 | 12.154 | 12.154 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032406 | 0.032406 | 0.032406 | 0.0 | 0.26 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13471 | 0.13471 | 0.13471 | 0.0 | 1.09 Other | | 0.04152 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8033 ave 8033 max 8033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340836 ave 340836 max 340836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340836 Ave neighs/atom = 85.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.388700707919, Press = 3.47409593900834 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 296.94066 -13289.499 0 -13136.007 290.63425 67125.353 17000 292.7197 -13287.841 0 -13136.531 282.72195 67129.848 Loop time of 14.8734 on 1 procs for 1000 steps with 4000 atoms Performance: 5.809 ns/day, 4.132 hours/ns, 67.234 timesteps/s 61.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.585 | 14.585 | 14.585 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048825 | 0.048825 | 0.048825 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22231 | 0.22231 | 0.22231 | 0.0 | 1.49 Other | | 0.01717 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8059 ave 8059 max 8059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340804 ave 340804 max 340804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340804 Ave neighs/atom = 85.201 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.390325253208, Press = 4.33880667392292 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 292.7197 -13287.841 0 -13136.531 282.72195 67129.848 18000 291.53408 -13290.373 0 -13139.676 -74.707803 67152.455 Loop time of 14.8924 on 1 procs for 1000 steps with 4000 atoms Performance: 5.802 ns/day, 4.137 hours/ns, 67.148 timesteps/s 63.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.641 | 14.641 | 14.641 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086851 | 0.086851 | 0.086851 | 0.0 | 0.58 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14765 | 0.14765 | 0.14765 | 0.0 | 0.99 Other | | 0.01724 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8061 ave 8061 max 8061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340694 ave 340694 max 340694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340694 Ave neighs/atom = 85.1735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.429899483704, Press = 3.86060297243815 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 291.53408 -13290.373 0 -13139.676 -74.707803 67152.455 19000 298.68997 -13289.914 0 -13135.517 -698.0209 67211.484 Loop time of 14.0644 on 1 procs for 1000 steps with 4000 atoms Performance: 6.143 ns/day, 3.907 hours/ns, 71.101 timesteps/s 68.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.811 | 13.811 | 13.811 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034025 | 0.034025 | 0.034025 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20185 | 0.20185 | 0.20185 | 0.0 | 1.44 Other | | 0.01792 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8020 ave 8020 max 8020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340892 ave 340892 max 340892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340892 Ave neighs/atom = 85.223 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.361204502041, Press = 3.96397501901822 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 298.68997 -13289.914 0 -13135.517 -698.0209 67211.484 20000 296.57228 -13289.932 0 -13136.631 -1064.5843 67241.533 Loop time of 11.0241 on 1 procs for 1000 steps with 4000 atoms Performance: 7.837 ns/day, 3.062 hours/ns, 90.711 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 | 10.841 | 10.841 | 10.841 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041207 | 0.041207 | 0.041207 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12519 | 0.12519 | 0.12519 | 0.0 | 1.14 Other | | 0.01709 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8071 ave 8071 max 8071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340722 ave 340722 max 340722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340722 Ave neighs/atom = 85.1805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.248397479638, Press = 3.29465486291652 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 296.57228 -13289.932 0 -13136.631 -1064.5843 67241.533 21000 295.78461 -13289.053 0 -13136.159 -877.29481 67225.227 Loop time of 12.0927 on 1 procs for 1000 steps with 4000 atoms Performance: 7.145 ns/day, 3.359 hours/ns, 82.694 timesteps/s 79.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.854 | 11.854 | 11.854 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050797 | 0.050797 | 0.050797 | 0.0 | 0.42 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16525 | 0.16525 | 0.16525 | 0.0 | 1.37 Other | | 0.0229 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8040 ave 8040 max 8040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340637 ave 340637 max 340637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340637 Ave neighs/atom = 85.1593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.352321582658, Press = 1.49917424503396 Setting up Verlet run ... Unit style : metal Current step : 21000 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 21000 295.78461 -13289.053 0 -13136.159 -877.29481 67225.227 22000 285.65726 -13287.197 0 -13139.538 -824.87278 67220.015 Loop time of 13.0529 on 1 procs for 1000 steps with 4000 atoms Performance: 6.619 ns/day, 3.626 hours/ns, 76.611 timesteps/s 68.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.8 | 12.8 | 12.8 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047366 | 0.047366 | 0.047366 | 0.0 | 0.36 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17264 | 0.17264 | 0.17264 | 0.0 | 1.32 Other | | 0.0325 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8074 ave 8074 max 8074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340703 ave 340703 m0 max 340970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340970 Ave neighs/atom = 85.2425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.834212417725, Press = 2.27973465969866 Setting up Verlet run ... Unit style : metal Current step : 22000 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 22000 268.61775 -13295.86 0 -13157.008 -1125.9816 67199.393 23000 279.47984 -13297.629 0 -13153.162 -674.41819 67164.684 Loop time of 17.689 on 1 procs for 1000 steps with 4000 atoms Performance: 4.884 ns/day, 4.914 hours/ns, 56.532 timesteps/s 53.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.299 | 17.299 | 17.299 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061532 | 0.061532 | 0.061532 | 0.0 | 0.35 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.31048 | 0.31048 | 0.31048 | 0.0 | 1.76 Other | | 0.01808 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8037 ave 8037 max 8037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340823 ave 340823 max 340823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340823 Ave neighs/atom = 85.2057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.854867662524, Press = -0.0541027633425795 Setting up Verlet run ... Unit style : metal Current step : 23000 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 23000 279.47984 -13297.629 0 -13153.162 -674.41819 67164.684 24000 271.09089 -13300.629 0 -13160.499 391.23064 67058.671 Loop time of 17.4711 on 1 procs for 1000 steps with 4000 atoms Performance: 4.945 ns/day, 4.853 hours/ns, 57.237 timesteps/s 53.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.184 | 17.184 | 17.184 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089018 | 0.089018 | 0.089018 | 0.0 | 0.51 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17991 | 0.17991 | 0.17991 | 0.0 | 1.03 Other | | 0.01796 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8073 ave 8073 max 8073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340785 ave 340785 max 340785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340785 Ave neighs/atom = 85.1963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.897570061943, Press = 0.583045207085119 Setting up Verlet run ... Unit style : metal Current step : 24000 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 24000 271.09089 -13300.629 0 -13160.499 391.23064 67058.671 25000 272.8686 -13298.042 0 -13156.994 373.56932 67070.659 Loop time of 17.0192 on 1 procs for 1000 steps with 4000 atoms Performance: 5.077 ns/day, 4.728 hours/ns, 58.757 timesteps/s 54.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.616 | 16.616 | 16.616 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079134 | 0.079134 | 0.079134 | 0.0 | 0.46 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.26515 | 0.26515 | 0.26515 | 0.0 | 1.56 Other | | 0.0588 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8092 ave 8092 max 8092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340983 ave 340983 max 340983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340983 Ave neighs/atom = 85.2458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.87483371509, Press = 1.37887278917578 Setting up Verlet run ... Unit style : metal Current step : 25000 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 25000 272.8686 -13298.042 0 -13156.994 373.56932 67070.659 26000 268.53317 -13299.202 0 -13160.394 -33.170269 67096.967 Loop time of 18.3544 on 1 procs for 1000 steps with 4000 atoms Performance: 4.707 ns/day, 5.098 hours/ns, 54.483 timesteps/s 50.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.052 | 18.052 | 18.052 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049385 | 0.049385 | 0.049385 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.21928 | 0.21928 | 0.21928 | 0.0 | 1.19 Other | | 0.03403 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8032 ave 8032 max 8032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340784 ave 340784 max 340784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340784 Ave neighs/atom = 85.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.892442376068, Press = 2.17856979444547 Setting up Verlet run ... Unit style : metal Current step : 26000 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 26000 268.53317 -13299.202 0 -13160.394 -33.170269 67096.967 27000 274.18646 -13299.569 0 -13157.839 -1590.7003 67222.863 Loop time of 15.289 on 1 procs for 1000 steps with 4000 atoms Performance: 5.651 ns/day, 4.247 hours/ns, 65.407 timesteps/s 60.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.04 | 15.04 | 15.04 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037487 | 0.037487 | 0.037487 | 0.0 | 0.25 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18194 | 0.18194 | 0.18194 | 0.0 | 1.19 Other | | 0.02987 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8091 ave 8091 max 8091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340975 ave 340975 max 340975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340975 Ave neighs/atom = 85.2438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.858232413632, Press = 1.14453697130476 Setting up Verlet run ... Unit style : metal Current step : 27000 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 27000 274.18646 -13299.569 0 -13157.839 -1590.7003 67222.863 28000 271.19826 -13300.797 0 -13160.612 -81.196403 67096.157 Loop time of 14.1935 on 1 procs for 1000 steps with 4000 atoms Performance: 6.087 ns/day, 3.943 hours/ns, 70.455 timesteps/s 65.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.893 | 13.893 | 13.893 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064095 | 0.064095 | 0.064095 | 0.0 | 0.45 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1981 | 0.1981 | 0.1981 | 0.0 | 1.40 Other | | 0.03881 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8054 ave 8054 max 8054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340668 ave 340668 max 340668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340668 Ave neighs/atom = 85.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.882481355076, Press = -0.810591613919917 Setting up Verlet run ... Unit style : metal Current step : 28000 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 28000 271.19826 -13300.797 0 -13160.612 -81.196403 67096.157 29000 275.62554 -13299.689 0 -13157.215 911.94023 67018.544 Loop time of 13.1321 on 1 procs for 1000 steps with 4000 atoms Performance: 6.579 ns/day, 3.648 hours/ns, 76.149 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 | 12.919 | 12.919 | 12.919 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037802 | 0.037802 | 0.037802 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15778 | 0.15778 | 0.15778 | 0.0 | 1.20 Other | | 0.01707 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8112 ave 8112 max 8112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340878 ave 340878 max 340878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340878 Ave neighs/atom = 85.2195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.890628689333, Press = 0.966409693722796 Setting up Verlet run ... Unit style : metal Current step : 29000 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 29000 275.62554 -13299.689 0 -13157.215 911.94023 67018.544 30000 275.75162 -13302.104 0 -13159.565 -411.09642 67122.764 Loop time of 11.9248 on 1 procs for 1000 steps with 4000 atoms Performance: 7.245 ns/day, 3.312 hours/ns, 83.859 timesteps/s 74.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.718 | 11.718 | 11.718 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044178 | 0.044178 | 0.044178 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14607 | 0.14607 | 0.14607 | 0.0 | 1.22 Other | | 0.01666 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8101 ave 8101 max 8101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340897 ave 340897 max 340897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340897 Ave neighs/atom = 85.2242 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.918601210996, Press = 2.03340497425113 Setting up Verlet run ... Unit style : metal Current step : 30000 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 30000 275.75162 -13302.104 0 -13159.565 -411.09642 67122.764 31000 274.98346 -13304.401 0 -13162.259 -554.39839 67117.144 Loop time of 10.368 on 1 procs for 1000 steps with 4000 atoms Performance: 8.333 ns/day, 2.880 hours/ns, 96.451 timesteps/s 84.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.166 | 10.166 | 10.166 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031765 | 0.031765 | 0.031765 | 0.0 | 0.31 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15339 | 0.15339 | 0.15339 | 0.0 | 1.48 Other | | 0.01678 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8080 ave 8080 max 8080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340966 ave 340966 max 340966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340966 Ave neighs/atom = 85.2415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.946414929401, Press = 0.415101249221462 Setting up Verlet run ... Unit style : metal Current step : 31000 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 31000 274.98346 -13304.401 0 -13162.259 -554.39839 67117.144 32000 275.80833 -13299.025 0 -13156.457 363.90663 67065.146 Loop time of 11.7936 on 1 procs for 1000 steps with 4000 atoms Performance: 7.326 ns/day, 3.276 hours/ns, 84.792 timesteps/s 77.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.592 | 11.592 | 11.592 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032959 | 0.032959 | 0.032959 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14334 | 0.14334 | 0.14334 | 0.0 | 1.22 Other | | 0.02559 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8099 ave 8099 max 8099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341086 ave 341086 max 341086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341086 Ave neighs/atom = 85.2715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.897252447507, Press = -0.0588289356880277 Setting up Verlet run ... Unit style : metal Current step : 32000 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 32000 275.80833 -13299.025 0 -13156.457 363.90663 67065.146 33000 281.3268 -13298.752 0 -13153.331 2429.4319 66909.679 Loop time of 11.5207 on 1 procs for 1000 steps with 4000 atoms Performance: 7.500 ns/day, 3.200 hours/ns, 86.801 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 | 11.301 | 11.301 | 11.301 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042674 | 0.042674 | 0.042674 | 0.0 | 0.37 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.14675 | 0.14675 | 0.14675 | 0.0 | 1.27 Other | | 0.0306 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8059 ave 8059 max 8059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340947 ave 340947 max 340947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340947 Ave neighs/atom = 85.2368 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.895751153122, Press = 1.56721514175656 Setting up Verlet run ... Unit style : metal Current step : 33000 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 33000 281.3268 -13298.752 0 -13153.331 2429.4319 66909.679 34000 272.91698 -13300.658 0 -13159.585 -141.50121 67105.075 Loop time of 11.9971 on 1 procs for 1000 steps with 4000 atoms Performance: 7.202 ns/day, 3.333 hours/ns, 83.353 timesteps/s 76.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.791 | 11.791 | 11.791 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045097 | 0.045097 | 0.045097 | 0.0 | 0.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1434 | 0.1434 | 0.1434 | 0.0 | 1.20 Other | | 0.01732 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8122 ave 8122 max 8122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341257 ave 341257 max 341257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341257 Ave neighs/atom = 85.3143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.959004949881, Press = 2.2157320071422 Setting up Verlet run ... Unit style : metal Current step : 34000 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 34000 272.91698 -13300.658 0 -13159.585 -141.50121 67105.075 35000 268.0621 -13299.656 0 -13161.092 -926.04231 67172.586 Loop time of 12.5325 on 1 procs for 1000 steps with 4000 atoms Performance: 6.894 ns/day, 3.481 hours/ns, 79.792 timesteps/s 70.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.311 | 12.311 | 12.311 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050792 | 0.050792 | 0.050792 | 0.0 | 0.41 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.13744 | 0.13744 | 0.13744 | 0.0 | 1.10 Other | | 0.03332 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8073 ave 8073 max 8073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340959 ave 340959 max 340959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340959 Ave neighs/atom = 85.2398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.994012286111, Press = 0.585448866244004 Setting up Verlet run ... Unit style : metal Current step : 35000 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 35000 268.0621 -13299.656 0 -13161.092 -926.04231 67172.586 36000 275.66499 -13299.692 0 -13157.198 205.77474 67073.599 Loop time of 12.5036 on 1 procs for 1000 steps with 4000 atoms Performance: 6.910 ns/day, 3.473 hours/ns, 79.977 timesteps/s 72.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.24 | 12.24 | 12.24 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032834 | 0.032834 | 0.032834 | 0.0 | 0.26 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.19775 | 0.19775 | 0.19775 | 0.0 | 1.58 Other | | 0.03297 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8064 ave 8064 max 8064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340706 ave 340706 max 340706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340706 Ave neighs/atom = 85.1765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.964314902168, Press = 0.230644453116898 Setting up Verlet run ... Unit style : metal Current step : 36000 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 36000 275.66499 -13299.692 0 -13157.198 205.77474 67073.599 37000 269.99167 -13301.528 0 -13161.966 513.22283 67039.414 Loop time of 11.3995 on 1 procs for 1000 steps with 4000 atoms Performance: 7.579 ns/day, 3.167 hours/ns, 87.723 timesteps/s 80.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.213 | 11.213 | 11.213 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033034 | 0.033034 | 0.033034 | 0.0 | 0.29 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13561 | 0.13561 | 0.13561 | 0.0 | 1.19 Other | | 0.01741 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8102 ave 8102 max 8102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340903 ave 340903 max 340903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340903 Ave neighs/atom = 85.2258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.916532186558, Press = 1.2049657678928 Setting up Verlet run ... Unit style : metal Current step : 37000 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 37000 269.99167 -13301.528 0 -13161.966 513.22283 67039.414 38000 273.33056 -13301.379 0 -13160.092 -176.34599 67100.924 Loop time of 10.9532 on 1 procs for 1000 steps with 4000 atoms Performance: 7.888 ns/day, 3.043 hours/ns, 91.297 timesteps/s 84.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.734 | 10.734 | 10.734 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045017 | 0.045017 | 0.045017 | 0.0 | 0.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14423 | 0.14423 | 0.14423 | 0.0 | 1.32 Other | | 0.02953 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8063 ave 8063 max 8063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340886 ave 340886 max 340886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340886 Ave neighs/atom = 85.2215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.923496001806, Press = 1.19521035940334 Setting up Verlet run ... Unit style : metal Current step : 38000 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 38000 273.33056 -13301.379 0 -13160.092 -176.34599 67100.924 39000 271.71041 -13297.945 0 -13157.495 -394.48768 67125.876 Loop time of 12.0038 on 1 procs for 1000 steps with 4000 atoms Performance: 7.198 ns/day, 3.334 hours/ns, 83.307 timesteps/s 73.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.811 | 11.811 | 11.811 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031479 | 0.031479 | 0.031479 | 0.0 | 0.26 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.14504 | 0.14504 | 0.14504 | 0.0 | 1.21 Other | | 0.01649 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8098 ave 8098 max 8098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340865 ave 340865 max 340865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340865 Ave neighs/atom = 85.2163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.968452575742, Press = 1.03519711207684 Setting up Verlet run ... Unit style : metal Current step : 39000 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 39000 271.71041 -13297.945 0 -13157.495 -394.48768 67125.876 40000 275.83273 -13297.29 0 -13154.709 50.918026 67094.755 Loop time of 11.2905 on 1 procs for 1000 steps with 4000 atoms Performance: 7.652 ns/day, 3.136 hours/ns, 88.570 timesteps/s 79.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.048 | 11.048 | 11.048 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03189 | 0.03189 | 0.03189 | 0.0 | 0.28 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.19396 | 0.19396 | 0.19396 | 0.0 | 1.72 Other | | 0.01677 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8039 ave 8039 max 8039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340818 ave 340818 max 340818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340818 Ave neighs/atom = 85.2045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.044857292202, Press = 0.286793765908899 Setting up Verlet run ... Unit style : metal Current step : 40000 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 40000 275.83273 -13297.29 0 -13154.709 50.918026 67094.755 41000 270.9088 -13298.62 0 -13158.584 1150.5871 66998.155 Loop time of 11.394 on 1 procs for 1000 steps with 4000 atoms Performance: 7.583 ns/day, 3.165 hours/ns, 87.765 timesteps/s 79.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.199 | 11.199 | 11.199 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032133 | 0.032133 | 0.032133 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12107 | 0.12107 | 0.12107 | 0.0 | 1.06 Other | | 0.04181 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8091 ave 8091 max 8091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340964 ave 340964 max 340964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340964 Ave neighs/atom = 85.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.058633153159, Press = 0.672965646800417 Setting up Verlet run ... Unit style : metal Current step : 41000 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 41000 270.9088 -13298.62 0 -13158.584 1150.5871 66998.155 42000 279.65934 -13298.569 0 -13154.01 218.62802 67084.481 Loop time of 12.5321 on 1 procs for 1000 steps with 4000 atoms Performance: 6.894 ns/day, 3.481 hours/ns, 79.795 timesteps/s 74.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.285 | 12.285 | 12.285 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033216 | 0.033216 | 0.033216 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19657 | 0.19657 | 0.19657 | 0.0 | 1.57 Other | | 0.01719 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8114 ave 8114 max 8114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340903 ave 340903 max 340903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340903 Ave neighs/atom = 85.2258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.11104413117, Press = 1.95892456098485 Setting up Verlet run ... Unit style : metal Current step : 42000 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 42000 279.65934 -13298.569 0 -13154.01 218.62802 67084.481 43000 274.2271 -13299.954 0 -13158.203 -1139.1309 67183.519 Loop time of 11.2465 on 1 procs for 1000 steps with 4000 atoms Performance: 7.682 ns/day, 3.124 hours/ns, 88.916 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 | 11.059 | 11.059 | 11.059 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045722 | 0.045722 | 0.045722 | 0.0 | 0.41 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12477 | 0.12477 | 0.12477 | 0.0 | 1.11 Other | | 0.0175 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8071 ave 8071 max 8071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340922 ave 340922 max 340922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340922 Ave neighs/atom = 85.2305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.129490640872, Press = 0.739627441032538 Setting up Verlet run ... Unit style : metal Current step : 43000 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 43000 274.2271 -13299.954 0 -13158.203 -1139.1309 67183.519 44000 268.17772 -13300.711 0 -13162.087 148.93273 67060.609 Loop time of 11.1251 on 1 procs for 1000 steps with 4000 atoms Performance: 7.766 ns/day, 3.090 hours/ns, 89.886 timesteps/s 78.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.961 | 10.961 | 10.961 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031258 | 0.031258 | 0.031258 | 0.0 | 0.28 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11637 | 0.11637 | 0.11637 | 0.0 | 1.05 Other | | 0.01684 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8059 ave 8059 max 8059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340594 ave 340594 max 340594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340594 Ave neighs/atom = 85.1485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.148925470274, Press = 0.320783904607248 Setting up Verlet run ... Unit style : metal Current step : 44000 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 44000 268.17772 -13300.711 0 -13162.087 148.93273 67060.609 45000 279.73489 -13300.856 0 -13156.257 89.905789 67077.705 Loop time of 12.4689 on 1 procs for 1000 steps with 4000 atoms Performance: 6.929 ns/day, 3.464 hours/ns, 80.200 timesteps/s 75.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.248 | 12.248 | 12.248 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049798 | 0.049798 | 0.049798 | 0.0 | 0.40 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12585 | 0.12585 | 0.12585 | 0.0 | 1.01 Other | | 0.04534 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8035 ave 8035 max 8035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340898 ave 340898 max 340898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340898 Ave neighs/atom = 85.2245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.108535229894, Press = 0.856231401255998 Setting up Verlet run ... Unit style : metal Current step : 45000 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 45000 279.73489 -13300.856 0 -13156.257 89.905789 67077.705 46000 272.42688 -13301.318 0 -13160.498 52.487101 67080.7 Loop time of 11.1732 on 1 procs for 1000 steps with 4000 atoms Performance: 7.733 ns/day, 3.104 hours/ns, 89.500 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 | 10.981 | 10.981 | 10.981 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046212 | 0.046212 | 0.046212 | 0.0 | 0.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12831 | 0.12831 | 0.12831 | 0.0 | 1.15 Other | | 0.01813 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8055 ave 8055 max 8055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340910 ave 340910 max 340910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340910 Ave neighs/atom = 85.2275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.084465690864, Press = 0.801565436181985 Setting up Verlet run ... Unit style : metal Current step : 46000 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 46000 272.42688 -13301.318 0 -13160.498 52.487101 67080.7 47000 270.14636 -13295.41 0 -13155.769 -308.96509 67129.743 Loop time of 10.7755 on 1 procs for 1000 steps with 4000 atoms Performance: 8.018 ns/day, 2.993 hours/ns, 92.803 timesteps/s 84.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.538 | 10.538 | 10.538 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048723 | 0.048723 | 0.048723 | 0.0 | 0.45 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.17159 | 0.17159 | 0.17159 | 0.0 | 1.59 Other | | 0.01733 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Ng0 0 Nghost: 8063 ave 8063 max 8063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340864 ave 340864 max 340864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340864 Ave neighs/atom = 85.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.303314627235, Press = 1.05322271121529 Setting up Verlet run ... Unit style : metal Current step : 47000 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 47000 296.65661 -13288.519 0 -13135.174 626.95795 67105.81 48000 289.51177 -13289.329 0 -13139.677 335.63468 67118.299 Loop time of 10.8845 on 1 procs for 1000 steps with 4000 atoms Performance: 7.938 ns/day, 3.023 hours/ns, 91.874 timesteps/s 82.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.715 | 10.715 | 10.715 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032455 | 0.032455 | 0.032455 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11925 | 0.11925 | 0.11925 | 0.0 | 1.10 Other | | 0.01764 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8082 ave 8082 max 8082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340839 ave 340839 max 340839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340839 Ave neighs/atom = 85.2097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.297810295565, Press = 1.24724560851802 Setting up Verlet run ... Unit style : metal Current step : 48000 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 48000 289.51177 -13289.329 0 -13139.677 335.63468 67118.299 49000 289.82305 -13285.205 0 -13135.392 81.569725 67159.089 Loop time of 10.5987 on 1 procs for 1000 steps with 4000 atoms Performance: 8.152 ns/day, 2.944 hours/ns, 94.351 timesteps/s 82.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.394 | 10.394 | 10.394 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031292 | 0.031292 | 0.031292 | 0.0 | 0.30 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15621 | 0.15621 | 0.15621 | 0.0 | 1.47 Other | | 0.01674 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8051 ave 8051 max 8051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340722 ave 340722 max 340722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340722 Ave neighs/atom = 85.1805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.287769768405, Press = 1.21119376154553 Setting up Verlet run ... Unit style : metal Current step : 49000 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 49000 289.82305 -13285.205 0 -13135.392 81.569725 67159.089 50000 290.75126 -13289.984 0 -13139.692 -382.64862 67173.347 Loop time of 10.4528 on 1 procs for 1000 steps with 4000 atoms Performance: 8.266 ns/day, 2.904 hours/ns, 95.668 timesteps/s 87.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.239 | 10.239 | 10.239 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032218 | 0.032218 | 0.032218 | 0.0 | 0.31 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16412 | 0.16412 | 0.16412 | 0.0 | 1.57 Other | | 0.01727 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8064 ave 8064 max 8064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340757 ave 340757 max 340757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340757 Ave neighs/atom = 85.1893 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.273963159857, Press = 1.01966484659333 Setting up Verlet run ... Unit style : metal Current step : 50000 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 50000 290.75126 -13289.984 0 -13139.692 -382.64862 67173.347 51000 295.19326 -13287.914 0 -13135.325 -549.32828 67195.69 Loop time of 10.6414 on 1 procs for 1000 steps with 4000 atoms Performance: 8.119 ns/day, 2.956 hours/ns, 93.972 timesteps/s 83.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.395 | 10.395 | 10.395 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057167 | 0.057167 | 0.057167 | 0.0 | 0.54 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15996 | 0.15996 | 0.15996 | 0.0 | 1.50 Other | | 0.029 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8055 ave 8055 max 8055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340671 ave 340671 max 340671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340671 Ave neighs/atom = 85.1677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.310974560724, Press = 0.853561640311097 Setting up Verlet run ... Unit style : metal Current step : 51000 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 51000 295.19326 -13287.914 0 -13135.325 -549.32828 67195.69 52000 287.36393 -13286.884 0 -13138.342 -763.02396 67209.657 Loop time of 9.97156 on 1 procs for 1000 steps with 4000 atoms Performance: 8.665 ns/day, 2.770 hours/ns, 100.285 timesteps/s 89.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7923 | 9.7923 | 9.7923 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031514 | 0.031514 | 0.031514 | 0.0 | 0.32 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13068 | 0.13068 | 0.13068 | 0.0 | 1.31 Other | | 0.017 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8012 ave 8012 max 8012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340561 ave 340561 max 340561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340561 Ave neighs/atom = 85.1402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.303569650552, Press = 0.821578089901831 Setting up Verlet run ... Unit style : metal Current step : 52000 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 52000 287.36393 -13286.884 0 -13138.342 -763.02396 67209.657 53000 290.26623 -13286.573 0 -13136.531 -1428.518 67274.754 Loop time of 10.7458 on 1 procs for 1000 steps with 4000 atoms Performance: 8.040 ns/day, 2.985 hours/ns, 93.060 timesteps/s 85.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.537 | 10.537 | 10.537 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032893 | 0.032893 | 0.032893 | 0.0 | 0.31 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.15855 | 0.15855 | 0.15855 | 0.0 | 1.48 Other | | 0.01751 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8071 ave 8071 max 8071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340789 ave 340789 max 340789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340789 Ave neighs/atom = 85.1972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.309409604203, Press = 0.396271699728858 Setting up Verlet run ... Unit style : metal Current step : 53000 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 53000 290.26623 -13286.573 0 -13136.531 -1428.518 67274.754 54000 298.7616 -13289.27 0 -13134.837 -1604.1235 67274.188 Loop time of 9.36213 on 1 procs for 1000 steps with 4000 atoms Performance: 9.229 ns/day, 2.601 hours/ns, 106.813 timesteps/s 90.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1726 | 9.1726 | 9.1726 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030811 | 0.030811 | 0.030811 | 0.0 | 0.33 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14217 | 0.14217 | 0.14217 | 0.0 | 1.52 Other | | 0.01652 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8001 ave 8001 max 8001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340644 ave 340644 max 340644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340644 Ave neighs/atom = 85.161 Neighbor list builds = 0 Dangerous builds = 0 67151.493254141 ALL DONE Total wall time: 0:11:31 g up Verlet run ... Unit style : metal Current step : 54000 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 54000 250.92206 -13307.722 0 -13178.017 -892.35593 67120.618 55000 249.63335 -13310.045 0 -13181.007 877.32126 66952.174 Loop time of 9.25104 on 1 procs for 1000 steps with 4000 atoms Performance: 9.339 ns/day, 2.570 hours/ns, 108.096 timesteps/s 92.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0758 | 9.0758 | 9.0758 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031111 | 0.031111 | 0.031111 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12753 | 0.12753 | 0.12753 | 0.0 | 1.38 Other | | 0.01658 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8074 ave 8074 max 8074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340940 ave 340940 max 340940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340940 Ave neighs/atom = 85.235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.902388152934, Press = 0.247871618079292 Setting up Verlet run ... Unit style : metal Current step : 55000 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 55000 249.63335 -13310.045 0 -13181.007 877.32126 66952.174 56000 250.20213 -13309.602 0 -13180.27 -644.13274 67083.53 Loop time of 10.3196 on 1 procs for 1000 steps with 4000 atoms Performance: 8.372 ns/day, 2.867 hours/ns, 96.903 timesteps/s 93.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.095 | 10.095 | 10.095 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034683 | 0.034683 | 0.034683 | 0.0 | 0.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17246 | 0.17246 | 0.17246 | 0.0 | 1.67 Other | | 0.01768 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8101 ave 8101 max 8101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341072 ave 341072 max 341072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341072 Ave neighs/atom = 85.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.895890998287, Press = 0.797800552727678 Setting up Verlet run ... Unit style : metal Current step : 56000 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 56000 250.20213 -13309.602 0 -13180.27 -644.13274 67083.53 57000 249.45239 -13307.639 0 -13178.695 429.06057 67003.442 Loop time of 10.7299 on 1 procs for 1000 steps with 4000 atoms Performance: 8.052 ns/day, 2.981 hours/ns, 93.197 timesteps/s 90.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.527 | 10.527 | 10.527 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035079 | 0.035079 | 0.035079 | 0.0 | 0.33 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.14966 | 0.14966 | 0.14966 | 0.0 | 1.39 Other | | 0.0183 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8084 ave 8084 max 8084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340703 ave 340703 max 340703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340703 Ave neighs/atom = 85.1757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.868438059571, Press = 0.0557712188721072 Setting up Verlet run ... Unit style : metal Current step : 57000 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 57000 249.45239 -13307.639 0 -13178.695 429.06057 67003.442 58000 249.73892 -13309.823 0 -13180.73 -279.17393 67051.57 Loop time of 9.51395 on 1 procs for 1000 steps with 4000 atoms Performance: 9.081 ns/day, 2.643 hours/ns, 105.109 timesteps/s 97.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3337 | 9.3337 | 9.3337 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034391 | 0.034391 | 0.034391 | 0.0 | 0.36 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12816 | 0.12816 | 0.12816 | 0.0 | 1.35 Other | | 0.0177 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341024 ave 341024 max 341024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341024 Ave neighs/atom = 85.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.870844859961, Press = 0.721944043849327 Setting up Verlet run ... Unit style : metal Current step : 58000 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 58000 249.73892 -13309.823 0 -13180.73 -279.17393 67051.57 59000 253.44259 -13310.501 0 -13179.494 -6.0110023 67029.997 Loop time of 8.97819 on 1 procs for 1000 steps with 4000 atoms Performance: 9.623 ns/day, 2.494 hours/ns, 111.381 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8042 | 8.8042 | 8.8042 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033043 | 0.033043 | 0.033043 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12325 | 0.12325 | 0.12325 | 0.0 | 1.37 Other | | 0.01764 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8091 ave 8091 max 8091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340932 ave 340932 max 340932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340932 Ave neighs/atom = 85.233 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.840289899859, Press = -0.101611518446274 Setting up Verlet run ... Unit style : metal Current step : 59000 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 59000 253.44259 -13310.501 0 -13179.494 -6.0110023 67029.997 60000 252.65631 -13310.881 0 -13180.28 434.36214 66991.64 Loop time of 8.0727 on 1 procs for 1000 steps with 4000 atoms Performance: 10.703 ns/day, 2.242 hours/ns, 123.874 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9079 | 7.9079 | 7.9079 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029227 | 0.029227 | 0.029227 | 0.0 | 0.36 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11902 | 0.11902 | 0.11902 | 0.0 | 1.47 Other | | 0.01651 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8094 ave 8094 max 8094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340891 ave 340891 max 340891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340891 Ave neighs/atom = 85.2228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.845903591439, Press = 1.0227435695499 Setting up Verlet run ... Unit style : metal Current step : 60000 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 60000 252.65631 -13310.881 0 -13180.28 434.36214 66991.64 61000 252.40305 -13309.369 0 -13178.899 -396.03256 67067.258 Loop time of 9.82991 on 1 procs for 1000 steps with 4000 atoms Performance: 8.790 ns/day, 2.731 hours/ns, 101.730 timesteps/s 91.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6463 | 9.6463 | 9.6463 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03259 | 0.03259 | 0.03259 | 0.0 | 0.33 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13341 | 0.13341 | 0.13341 | 0.0 | 1.36 Other | | 0.01757 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8107 ave 8107 max 8107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340992 ave 340992 max 340992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340992 Ave neighs/atom = 85.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.82933981427, Press = -0.090299712759957 Setting up Verlet run ... Unit style : metal Current step : 61000 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 61000 252.40305 -13309.369 0 -13178.899 -396.03256 67067.258 62000 251.34827 -13310.96 0 -13181.035 417.22041 66991.866 Loop time of 9.80583 on 1 procs for 1000 steps with 4000 atoms Performance: 8.811 ns/day, 2.724 hours/ns, 101.980 timesteps/s 93.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.626 | 9.626 | 9.626 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035393 | 0.035393 | 0.035393 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12651 | 0.12651 | 0.12651 | 0.0 | 1.29 Other | | 0.01792 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8113 ave 8113 max 8113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340966 ave 340966 max 340966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340966 Ave neighs/atom = 85.2415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.82953997085, Press = 0.706230047407062 Setting up Verlet run ... Unit style : metal Current step : 62000 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 62000 251.34827 -13310.96 0 -13181.035 417.22041 66991.866 63000 255.12108 -13310.309 0 -13178.434 -529.63238 67075.402 Loop time of 9.35515 on 1 procs for 1000 steps with 4000 atoms Performance: 9.236 ns/day, 2.599 hours/ns, 106.893 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1743 | 9.1743 | 9.1743 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035036 | 0.035036 | 0.035036 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12757 | 0.12757 | 0.12757 | 0.0 | 1.36 Other | | 0.01818 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8094 ave 8094 max 8094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341064 ave 341064 max 341064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341064 Ave neighs/atom = 85.266 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.804247329756, Press = 0.304692645258859 Setting up Verlet run ... Unit style : metal Current step : 63000 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 63000 255.12108 -13310.309 0 -13178.434 -529.63238 67075.402 64000 252.74545 -13312.074 0 -13181.427 394.90311 66993.375 Loop time of 9.33782 on 1 procs for 1000 steps with 4000 atoms Performance: 9.253 ns/day, 2.594 hours/ns, 107.091 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1544 | 9.1544 | 9.1544 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034519 | 0.034519 | 0.034519 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13039 | 0.13039 | 0.13039 | 0.0 | 1.40 Other | | 0.01845 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8068 ave 8068 max 8068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341000 ave 341000 max 341000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341000 Ave neighs/atom = 85.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.797794307747, Press = 0.356193307753487 Setting up Verlet run ... Unit style : metal Current step : 64000 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 64000 252.74545 -13312.074 0 -13181.427 394.90311 66993.375 65000 252.81104 -13310.441 0 -13179.76 -359.84297 67058.606 Loop time of 8.45515 on 1 procs for 1000 steps with 4000 atoms Performance: 10.219 ns/day, 2.349 hours/ns, 118.271 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2918 | 8.2918 | 8.2918 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031364 | 0.031364 | 0.031364 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11517 | 0.11517 | 0.11517 | 0.0 | 1.36 Other | | 0.01683 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8087 ave 8087 max 8087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341047 ave 341047 max 341047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341047 Ave neighs/atom = 85.2618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.827196270057, Press = 0.400913776509142 Setting up Verlet run ... Unit style : metal Current step : 65000 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 65000 252.81104 -13310.441 0 -13179.76 -359.84297 67058.606 66000 252.48205 -13305.415 0 -13174.904 791.99203 66979.958 Loop time of 8.18031 on 1 procs for 1000 steps with 4000 atoms Performance: 10.562 ns/day, 2.272 hours/ns, 122.245 timesteps/s 98.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0256 | 8.0256 | 8.0256 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029609 | 0.029609 | 0.029609 | 0.0 | 0.36 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.10886 | 0.10886 | 0.10886 | 0.0 | 1.33 Other | | 0.01617 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8124 ave 8124 max 8124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341131 ave 341131 max 341131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341131 Ave neighs/atom = 85.2827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.843504713202, Press = 0.36639867649857 Setting up Verlet run ... Unit style : metal Current step : 66000 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 66000 252.48205 -13305.415 0 -13174.904 791.99203 66979.958 67000 247.24933 -13310.202 0 -13182.396 -947.78727 67108.965 Loop time of 9.29388 on 1 procs for 1000 steps with 4000 atoms Performance: 9.296 ns/day, 2.582 hours/ns, 107.598 timesteps/s 98.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1145 | 9.1145 | 9.1145 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034101 | 0.034101 | 0.034101 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12759 | 0.12759 | 0.12759 | 0.0 | 1.37 Other | | 0.01772 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8110 ave 8110 max 8110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341008 ave 341008 max 341008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341008 Ave neighs/atom = 85.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.858659680821, Press = 0.730428524985892 Setting up Verlet run ... Unit style : metal Current step : 67000 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 67000 247.24933 -13310.202 0 -13182.396 -947.78727 67108.965 68000 253.89111 -13309.794 0 -13178.555 497.49269 66992.302 Loop time of 9.29485 on 1 procs for 1000 steps with 4000 atoms Performance: 9.295 ns/day, 2.582 hours/ns, 107.587 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1157 | 9.1157 | 9.1157 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033737 | 0.033737 | 0.033737 | 0.0 | 0.36 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12776 | 0.12776 | 0.12776 | 0.0 | 1.37 Other | | 0.01765 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8089 ave 8089 max 8089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341005 ave 341005 max 341005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341005 Ave neighs/atom = 85.2512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.862679824479, Press = -0.10963151824424 Setting up Verlet run ... Unit style : metal Current step : 68000 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 68000 253.89111 -13309.794 0 -13178.555 497.49269 66992.302 69000 249.93158 -13310.313 0 -13181.121 -186.11421 67044.243 Loop time of 9.44867 on 1 procs for 1000 steps with 4000 atoms Performance: 9.144 ns/day, 2.625 hours/ns, 105.835 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2655 | 9.2655 | 9.2655 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035346 | 0.035346 | 0.035346 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12986 | 0.12986 | 0.12986 | 0.0 | 1.37 Other | | 0.01795 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8108 ave 8108 max 8108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340907 ave 340907 max 340907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340907 Ave neighs/atom = 85.2267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.87012914636, Press = 0.686557844822388 Setting up Verlet run ... Unit style : metal Current step : 69000 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 69000 249.93158 -13310.313 0 -13181.121 -186.11421 67044.243 70000 249.29469 -13309.059 0 -13180.195 44.195969 67030.13 Loop time of 9.30981 on 1 procs for 1000 steps with 4000 atoms Performance: 9.281 ns/day, 2.586 hours/ns, 107.414 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1302 | 9.1302 | 9.1302 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034147 | 0.034147 | 0.034147 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12776 | 0.12776 | 0.12776 | 0.0 | 1.37 Other | | 0.01772 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340867 ave 340867 max 340867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340867 Ave neighs/atom = 85.2168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.878327722185, Press = 0.148116281502844 Setting up Verlet run ... Unit style : metal Current step : 70000 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 70000 249.29469 -13309.059 0 -13180.195 44.195969 67030.13 71000 252.25163 -13310.626 0 -13180.235 109.26211 67020.856 Loop time of 9.45477 on 1 procs for 1000 steps with 4000 atoms Performance: 9.138 ns/day, 2.626 hours/ns, 105.767 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2702 | 9.2702 | 9.2702 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034976 | 0.034976 | 0.034976 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13183 | 0.13183 | 0.13183 | 0.0 | 1.39 Other | | 0.01769 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8087 ave 8087 max 8087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341068 ave 341068 max 341068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341068 Ave neighs/atom = 85.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.851388943139, Press = 0.482674001189265 Setting up Verlet run ... Unit style : metal Current step : 71000 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 71000 252.25163 -13310.626 0 -13180.235 109.26211 67020.856 72000 254.93251 -13305.276 0 -13173.499 -107.16057 67068.309 Loop time of 9.42878 on 1 procs for 1000 steps with 4000 atoms Performance: 9.163 ns/day, 2.619 hours/ns, 106.058 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2462 | 9.2462 | 9.2462 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03422 | 0.03422 | 0.03422 | 0.0 | 0.36 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12962 | 0.12962 | 0.12962 | 0.0 | 1.37 Other | | 0.01872 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8099 ave 8099 max 8099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340986 ave 340986 max 340986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340986 Ave neighs/atom = 85.2465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.87173194089, Press = 0.223033261888535 Setting up Verlet run ... Unit style : metal Current step : 72000 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 72000 254.93251 -13305.276 0 -13173.499 -107.16057 67068.309 73000 254.07444 -13311.515 0 -13180.181 399.60285 66996.903 Loop time of 9.31866 on 1 procs for 1000 steps with 4000 atoms Performance: 9.272 ns/day, 2.589 hours/ns, 107.312 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1402 | 9.1402 | 9.1402 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034617 | 0.034617 | 0.034617 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12631 | 0.12631 | 0.12631 | 0.0 | 1.36 Other | | 0.01751 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8073 ave 8073 max 8073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340926 ave 340926 max 340926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340926 Ave neighs/atom = 85.2315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.890717821442, Press = 0.388957158147179 Setting up Verlet run ... Unit style : metal Current step : 73000 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 73000 254.07444 -13311.515 0 -13180.181 399.60285 66996.903 74000 254.14387 -13308.134 0 -13176.764 -636.39271 67091.818 Loop time of 9.24593 on 1 procs for 1000 steps with 4000 atoms Performance: 9.345 ns/day, 2.568 hours/ns, 108.156 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0677 | 9.0677 | 9.0677 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033682 | 0.033682 | 0.033682 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12588 | 0.12588 | 0.12588 | 0.0 | 1.36 Other | | 0.01865 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8106 ave 8106 max 8106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 341163 ave 341163 max 341163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341163 Ave neighs/atom = 85.2908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.902837033346, Press = 0.378073426703407 Setting up Verlet run ... Unit style : metal Current step : 74000 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 74000 254.14387 -13308.134 0 -13176.764 -636.39271 67091.818 75000 254.41919 -13309.745 0 -13178.233 879.42545 66962.113 Loop time of 9.41832 on 1 procs for 1000 steps with 4000 atoms Performance: 9.174 ns/day, 2.616 hours/ns, 106.176 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2378 | 9.2378 | 9.2378 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033948 | 0.033948 | 0.033948 | 0.0 | 0.36 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.12882 | 0.12882 | 0.12882 | 0.0 | 1.37 Other | | 0.01775 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8062 ave 8062 max 8062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340832 ave 340832 max 340832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340832 Ave neighs/atom = 85.208 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.911588217759, Press = 0.165357597790195 Setting up Verlet run ... Unit style : metal Current step : 75000 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 75000 254.41919 -13309.745 0 -13178.233 879.42545 66962.113 76000 249.61791 -13311.086 0 -13182.056 -940.83424 67102.4 Loop time of 9.28005 on 1 procs for 1000 steps with 4000 atoms Performance: 9.310 ns/day, 2.578 hours/ns, 107.758 timesteps/s 98.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1022 | 9.1022 | 9.1022 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034109 | 0.034109 | 0.034109 | 0.0 | 0.37 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12605 | 0.12605 | 0.12605 | 0.0 | 1.36 Other | | 0.01769 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8115 ave 8115 max 8115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340949 ave 340949 max 340949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340949 Ave neighs/atom = 85.2373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.932743128351, Press = 0.804789800715076 Setting up Verlet run ... Unit style : metal Current step : 76000 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 76000 249.61791 -13311.086 0 -13182.056 -940.83424 67102.4 77000 256.02126 -13309.359 0 -13177.019 207.9506 67020.835 Loop time of 9.43321 on 1 procs for 1000 steps with 4000 atoms Performance: 9.159 ns/day, 2.620 hours/ns, 106.008 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2505 | 9.2505 | 9.2505 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034513 | 0.034513 | 0.034513 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13018 | 0.13018 | 0.13018 | 0.0 | 1.38 Other | | 0.01803 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8105 ave 8105 max 8105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340910 ave 340910 max 340910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340910 Ave neighs/atom = 85.2275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.941122296906, Press = 0.00183588713336567 Setting up Verlet run ... Unit style : metal Current step : 77000 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 77000 256.02126 -13309.359 0 -13177.019 207.9506 67020.835 78000 254.34111 -13307.435 0 -13175.964 -46.016757 67053.306 Loop time of 9.37167 on 1 procs for 1000 steps with 4000 atoms Performance: 9.219 ns/day, 2.603 hours/ns, 106.705 timesteps/s 98.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1919 | 9.1919 | 9.1919 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034158 | 0.034158 | 0.034158 | 0.0 | 0.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.12793 | 0.12793 | 0.12793 | 0.0 | 1.37 Other | | 0.01762 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8097 ave 8097 max 8097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340977 ave 340977 max 340977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340977 Ave neighs/atom = 85.2442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.942494705216, Press = 0.619741907289002 Setting up Verlet run ... Unit style : metal Current step : 78000 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 78000 254.34111 -13307.435 0 -13175.964 -46.016757 67053.306 79000 252.3049 -13309.886 0 -13179.466 -224.6943 67048.409 Loop time of 9.56478 on 1 procs for 1000 steps with 4000 atoms Performance: 9.033 ns/day, 2.657 hours/ns, 104.550 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3799 | 9.3799 | 9.3799 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034503 | 0.034503 | 0.034503 | 0.0 | 0.36 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13232 | 0.13232 | 0.13232 | 0.0 | 1.38 Other | | 0.01803 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8090 ave 8090 max 8090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340893 ave 340893 max 340893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340893 Ave neighs/atom = 85.2232 Neighbor list builds = 0 Dangerous builds = 0 67033.3028061165 ALL DONE Total wall time: 0:14:52