LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.88486 3.88486 3.88486 Created orthogonal box = (0 0 0) to (38.8486 38.8486 38.8486) 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 ghost atom cutoff = 8 binsize = 4, 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 0 313.15 -15641.698 0 -15479.828 2948.9335 58630.807 1000 323.80482 -15464.316 0 -15296.938 741.30973 59333.307 Loop time of 13.4027 on 1 procs for 1000 steps with 4000 atoms Performance: 6.446 ns/day, 3.723 hours/ns, 74.612 timesteps/s 58.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.124 | 13.124 | 13.124 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04534 | 0.04534 | 0.04534 | 0.0 | 0.34 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.19896 | 0.19896 | 0.19896 | 0.0 | 1.48 Other | | 0.03414 | | | 0.25 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 323.80482 -15464.316 0 -15296.938 741.30973 59333.307 2000 302.61699 -15472.927 0 -15316.501 -2080.9087 59381.647 Loop time of 12.0361 on 1 procs for 1000 steps with 4000 atoms Performance: 7.178 ns/day, 3.343 hours/ns, 83.083 timesteps/s 65.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.745 | 11.745 | 11.745 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059164 | 0.059164 | 0.059164 | 0.0 | 0.49 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.21407 | 0.21407 | 0.21407 | 0.0 | 1.78 Other | | 0.01824 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8152 ave 8152 max 8152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342939 ave 342939 max 342939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342939 Ave neighs/atom = 85.7348 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 302.61699 -15472.927 0 -15316.501 -2080.9087 59381.647 3000 311.09812 -15471.821 0 -15311.011 -1503.2419 59371.898 Loop time of 13.1744 on 1 procs for 1000 steps with 4000 atoms Performance: 6.558 ns/day, 3.660 hours/ns, 75.905 timesteps/s 63.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.861 | 12.861 | 12.861 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047817 | 0.047817 | 0.047817 | 0.0 | 0.36 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.23186 | 0.23186 | 0.23186 | 0.0 | 1.76 Other | | 0.03385 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8147 ave 8147 max 8147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342585 ave 342585 max 342585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342585 Ave neighs/atom = 85.6462 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 311.09812 -15471.821 0 -15311.011 -1503.2419 59371.898 4000 320.35527 -15474.899 0 -15309.304 -68.576033 59324.027 Loop time of 12.3154 on 1 procs for 1000 steps with 4000 atoms Performance: 7.016 ns/day, 3.421 hours/ns, 81.199 timesteps/s 65.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.094 | 12.094 | 12.094 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042783 | 0.042783 | 0.042783 | 0.0 | 0.35 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12885 | 0.12885 | 0.12885 | 0.0 | 1.05 Other | | 0.04983 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342721 ave 342721 max 342721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342721 Ave neighs/atom = 85.6803 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 320.35527 -15474.899 0 -15309.304 -68.576033 59324.027 5000 314.36116 -15474.187 0 -15311.69 424.17488 59305.31 Loop time of 14.496 on 1 procs for 1000 steps with 4000 atoms Performance: 5.960 ns/day, 4.027 hours/ns, 68.985 timesteps/s 61.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.166 | 14.166 | 14.166 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067208 | 0.067208 | 0.067208 | 0.0 | 0.46 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.21928 | 0.21928 | 0.21928 | 0.0 | 1.51 Other | | 0.04327 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8143 ave 8143 max 8143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342830 ave 342830 max 342830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342830 Ave neighs/atom = 85.7075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.968346366843, Press = -10.8016578593812 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 314.36116 -15474.187 0 -15311.69 424.17488 59305.31 6000 314.36589 -15473.164 0 -15310.665 -857.0668 59348.242 Loop time of 12.9062 on 1 procs for 1000 steps with 4000 atoms Performance: 6.694 ns/day, 3.585 hours/ns, 77.482 timesteps/s 61.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.687 | 12.687 | 12.687 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042645 | 0.042645 | 0.042645 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15838 | 0.15838 | 0.15838 | 0.0 | 1.23 Other | | 0.01779 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8148 ave 8148 max 8148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342834 ave 342834 max 342834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342834 Ave neighs/atom = 85.7085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.932028930873, Press = 1.42522195220924 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 314.36589 -15473.164 0 -15310.665 -857.0668 59348.242 7000 309.68775 -15475.118 0 -15315.037 1387.4948 59276.817 Loop time of 11.0668 on 1 procs for 1000 steps with 4000 atoms Performance: 7.807 ns/day, 3.074 hours/ns, 90.361 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 | 10.834 | 10.834 | 10.834 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032201 | 0.032201 | 0.032201 | 0.0 | 0.29 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1537 | 0.1537 | 0.1537 | 0.0 | 1.39 Other | | 0.04704 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8156 ave 8156 max 8156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342665 ave 342665 max 342665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342665 Ave neighs/atom = 85.6663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.312294003818, Press = -27.0960129044954 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 309.68775 -15475.118 0 -15315.037 1387.4948 59276.817 8000 318.20111 -15473.651 0 -15309.17 1214.0553 59288.577 Loop time of 12.1039 on 1 procs for 1000 steps with 4000 atoms Performance: 7.138 ns/day, 3.362 hours/ns, 82.618 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 | 11.862 | 11.862 | 11.862 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059584 | 0.059584 | 0.059584 | 0.0 | 0.49 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.16457 | 0.16457 | 0.16457 | 0.0 | 1.36 Other | | 0.01764 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162 ave 8162 max 8162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342857 ave 342857 max 342857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342857 Ave neighs/atom = 85.7143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.351840582292, Press = 5.50620860695774 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 318.20111 -15473.651 0 -15309.17 1214.0553 59288.577 9000 310.78622 -15474.741 0 -15314.092 -954.60442 59345.595 Loop time of 12.2898 on 1 procs for 1000 steps with 4000 atoms Performance: 7.030 ns/day, 3.414 hours/ns, 81.368 timesteps/s 65.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.053 | 12.053 | 12.053 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04771 | 0.04771 | 0.04771 | 0.0 | 0.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12655 | 0.12655 | 0.12655 | 0.0 | 1.03 Other | | 0.06226 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8157 ave 8157 max 8157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342627 ave 342627 max 342627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342627 Ave neighs/atom = 85.6568 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.411468663323, Press = -2.60337570262989 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 310.78622 -15474.741 0 -15314.092 -954.60442 59345.595 10000 314.9439 -15471.675 0 -15308.876 -233.62613 59338.89 Loop time of 12.4751 on 1 procs for 1000 steps with 4000 atoms Performance: 6.926 ns/day, 3.465 hours/ns, 80.160 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 | 12.193 | 12.193 | 12.193 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060185 | 0.060185 | 0.060185 | 0.0 | 0.48 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17615 | 0.17615 | 0.17615 | 0.0 | 1.41 Other | | 0.04603 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155 ave 8155 max 8155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342797 ave 342797 max 342797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342797 Ave neighs/atom = 85.6993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.626718171675, Press = -0.976663525859006 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 314.9439 -15471.675 0 -15308.876 -233.62613 59338.89 11000 311.54176 -15471.31 0 -15310.271 1344.2072 59290.084 Loop time of 13.609 on 1 procs for 1000 steps with 4000 atoms Performance: 6.349 ns/day, 3.780 hours/ns, 73.481 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 | 13.248 | 13.248 | 13.248 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080321 | 0.080321 | 0.080321 | 0.0 | 0.59 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.26177 | 0.26177 | 0.26177 | 0.0 | 1.92 Other | | 0.0184 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8146 ave 8146 max 8146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342877 ave 342877 max 342877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342877 Ave neighs/atom = 85.7193 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.997124786245, Press = -0.983284113864337 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 311.54176 -15471.31 0 -15310.271 1344.2072 59290.084 12000 310.92719 -15473.516 0 -15312.794 246.63844 59312.985 Loop time of 12.2833 on 1 procs for 1000 steps with 4000 atoms Performance: 7.034 ns/day, 3.412 hours/ns, 81.411 timesteps/s 65.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.063 | 12.063 | 12.063 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043476 | 0.043476 | 0.043476 | 0.0 | 0.35 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.15923 | 0.15923 | 0.15923 | 0.0 | 1.30 Other | | 0.01783 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8156 ave 8156 max 8156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342925 ave 342925 max 342925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342925 Ave neighs/atom = 85.7313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.017550101815, Press = 1.30900653940882 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 310.92719 -15473.516 0 -15312.794 246.63844 59312.985 13000 314.41566 -15471.092 0 -15308.567 -72.184151 59335.853 Loop time of 10.8836 on 1 procs for 1000 steps with 4000 atoms Performance: 7.939 ns/day, 3.023 hours/ns, 91.882 timesteps/s 71.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.689 | 10.689 | 10.689 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029794 | 0.029794 | 0.029794 | 0.0 | 0.27 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.13343 | 0.13343 | 0.13343 | 0.0 | 1.23 Other | | 0.03164 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8150 ave 8150 max 8150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342754 ave 342754 max 342754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342754 Ave neighs/atom = 85.6885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.10871112704, Press = -3.21897970656539 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 314.41566 -15471.092 0 -15308.567 -72.184151 59335.853 14000 314.73331 -15475.297 0 -15312.608 1320.003 59279.992 Loop time of 10.7716 on 1 procs for 1000 steps with 4000 atoms Performance: 8.021 ns/day, 2.992 hours/ns, 92.837 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 | 10.563 | 10.563 | 10.563 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046753 | 0.046753 | 0.046753 | 0.0 | 0.43 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.14365 | 0.14365 | 0.14365 | 0.0 | 1.33 Other | | 0.01785 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342697 ave 342697 max 342697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342697 Ave neighs/atom = 85.6743 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.974961375752, Press = -3.36128040570568 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 314.73331 -15475.297 0 -15312.608 1320.003 59279.992 15000 316.39042 -15474.265 0 -15310.719 -173.0606 59327.046 Loop time of 12.0667 on 1 procs for 1000 steps with 4000 atoms Performance: 7.160 ns/day, 3.352 hours/ns, 82.872 timesteps/s 68.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.867 | 11.867 | 11.867 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031191 | 0.031191 | 0.031191 | 0.0 | 0.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15014 | 0.15014 | 0.15014 | 0.0 | 1.24 Other | | 0.01806 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342771 ave 342771 max 342771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342771 Ave neighs/atom = 85.6928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.859978209886, Press = 2.56699159392714 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 316.39042 -15474.265 0 -15310.719 -173.0606 59327.046 16000 315.74477 -15472.802 0 -15309.59 -1326.4091 59361.83 Loop time of 10.8133 on 1 procs for 1000 steps with 4000 atoms Performance: 7.990 ns/day, 3.004 hours/ns, 92.479 timesteps/s 74.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.618 | 10.618 | 10.618 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046663 | 0.046663 | 0.046663 | 0.0 | 0.43 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13077 | 0.13077 | 0.13077 | 0.0 | 1.21 Other | | 0.01809 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342801 ave 342801 max 342801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342801 Ave neighs/atom = 85.7002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.942536853284, Press = -2.47376177003589 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 315.74477 -15472.802 0 -15309.59 -1326.4091 59361.83 17000 318.19265 -15475.713 0 -15311.236 586.01249 59299.031 Loop time of 11.1519 on 1 procs for 1000 steps with 4000 atoms Performance: 7.748 ns/day, 3.098 hours/ns, 89.671 timesteps/s 72.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.957 | 10.957 | 10.957 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030557 | 0.030557 | 0.030557 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13369 | 0.13369 | 0.13369 | 0.0 | 1.20 Other | | 0.03021 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155 ave 8155 max 8155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342776 ave 342776 max 342776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342776 Ave neighs/atom = 85.694 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.899456329727, Press = -4.91810522167439 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 318.19265 -15475.713 0 -15311.236 586.01249 59299.031 18000 303.69 -15472.934 0 -15315.953 1173.5646 59290.028 Loop time of 11.0204 on 1 procs for 1000 steps with 4000 atoms Performance: 7.840 ns/day, 3.061 hours/ns, 90.741 timesteps/s 73.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.779 | 10.779 | 10.779 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046746 | 0.046746 | 0.046746 | 0.0 | 0.42 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15989 | 0.15989 | 0.15989 | 0.0 | 1.45 Other | | 0.0347 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8131 ave 8131 max 8131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342679 ave 342679 max 342679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342679 Ave neighs/atom = 85.6697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.839575308849, Press = 1.56556821241862 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 303.69 -15472.934 0 -15315.953 1173.5646 59290.028 19000 320.95336 -15474.206 0 -15308.301 -1788.1776 59373.956 Loop time of 9.30508 on 1 procs for 1000 steps with 4000 atoms Performance: 9.285 ns/day, 2.585 hours/ns, 107.468 timesteps/s 83.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1445 | 9.1445 | 9.1445 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029159 | 0.029159 | 0.029159 | 0.0 | 0.31 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.11389 | 0.11389 | 0.11389 | 0.0 | 1.22 Other | | 0.01751 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8141 ave 8141 max 8141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342896 ave 342896 max 342896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342896 Ave neighs/atom = 85.724 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.699383562786, Press = -2.18458757941332 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memoryion (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 288.06567 -15483.169 0 -15334.265 1468.448 59242.508 20000 293.15378 -15485.003 0 -15333.468 -1058.4032 59310.83 Loop time of 11.4274 on 1 procs for 1000 steps with 4000 atoms Performance: 7.561 ns/day, 3.174 hours/ns, 87.509 timesteps/s 72.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.244 | 11.244 | 11.244 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032213 | 0.032213 | 0.032213 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13246 | 0.13246 | 0.13246 | 0.0 | 1.16 Other | | 0.01833 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8132 ave 8132 max 8132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342621 ave 342621 max 342621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342621 Ave neighs/atom = 85.6552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.433365334472, Press = 1.66951157816895 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 293.15378 -15485.003 0 -15333.468 -1058.4032 59310.83 21000 292.2068 -15481.331 0 -15330.286 3324.8448 59198.747 Loop time of 10.2696 on 1 procs for 1000 steps with 4000 atoms Performance: 8.413 ns/day, 2.853 hours/ns, 97.375 timesteps/s 77.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.006 | 10.006 | 10.006 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030499 | 0.030499 | 0.030499 | 0.0 | 0.30 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.19142 | 0.19142 | 0.19142 | 0.0 | 1.86 Other | | 0.04118 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8157 ave 8157 max 8157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342707 ave 342707 max 342707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342707 Ave neighs/atom = 85.6767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.355927704759, Press = -0.264157044197292 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 292.2068 -15481.331 0 -15330.286 3324.8448 59198.747 22000 292.7918 -15485.622 0 -15334.274 -1512.7703 59325.026 Loop time of 11.9977 on 1 procs for 1000 steps with 4000 atoms Performance: 7.201 ns/day, 3.333 hours/ns, 83.349 timesteps/s 67.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.769 | 11.769 | 11.769 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031202 | 0.031202 | 0.031202 | 0.0 | 0.26 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17978 | 0.17978 | 0.17978 | 0.0 | 1.50 Other | | 0.01815 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8165 ave 8165 max 8165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342863 ave 342863 max 342863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342863 Ave neighs/atom = 85.7157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.447466832312, Press = 0.200291700947526 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 292.7918 -15485.622 0 -15334.274 -1512.7703 59325.026 23000 302.44475 -15487.861 0 -15331.524 1558.0075 59224.226 Loop time of 9.08619 on 1 procs for 1000 steps with 4000 atoms Performance: 9.509 ns/day, 2.524 hours/ns, 110.057 timesteps/s 92.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9086 | 8.9086 | 8.9086 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032349 | 0.032349 | 0.032349 | 0.0 | 0.36 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12647 | 0.12647 | 0.12647 | 0.0 | 1.39 Other | | 0.01876 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155 ave 8155 max 8155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342548 ave 342548 max 342548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342548 Ave neighs/atom = 85.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.416593746265, Press = 1.06883056590254 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 302.44475 -15487.861 0 -15331.524 1558.0075 59224.226 24000 297.94243 -15481.769 0 -15327.76 -1660.0816 59338.346 Loop time of 9.98404 on 1 procs for 1000 steps with 4000 atoms Performance: 8.654 ns/day, 2.773 hours/ns, 100.160 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 | 9.7634 | 9.7634 | 9.7634 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038499 | 0.038499 | 0.038499 | 0.0 | 0.39 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1429 | 0.1429 | 0.1429 | 0.0 | 1.43 Other | | 0.03919 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342819 ave 342819 max 342819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342819 Ave neighs/atom = 85.7048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.44488880882, Press = -0.0181682150519786 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 297.94243 -15481.769 0 -15327.76 -1660.0816 59338.346 25000 290.57129 -15484.79 0 -15334.591 857.53244 59254.559 Loop time of 10.8054 on 1 procs for 1000 steps with 4000 atoms Performance: 7.996 ns/day, 3.002 hours/ns, 92.546 timesteps/s 76.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.555 | 10.555 | 10.555 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032106 | 0.032106 | 0.032106 | 0.0 | 0.30 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19885 | 0.19885 | 0.19885 | 0.0 | 1.84 Other | | 0.01896 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160 ave 8160 max 8160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342505 ave 342505 max 342505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342505 Ave neighs/atom = 85.6262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.518699582659, Press = 2.20742491523368 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 290.57129 -15484.79 0 -15334.591 857.53244 59254.559 26000 293.19964 -15485.368 0 -15333.809 674.47221 59259.481 Loop time of 9.58825 on 1 procs for 1000 steps with 4000 atoms Performance: 9.011 ns/day, 2.663 hours/ns, 104.294 timesteps/s 84.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3845 | 9.3845 | 9.3845 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031424 | 0.031424 | 0.031424 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15389 | 0.15389 | 0.15389 | 0.0 | 1.60 Other | | 0.01838 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342713 ave 342713 max 342713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342713 Ave neighs/atom = 85.6783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.491359109636, Press = -2.02356884919656 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 293.19964 -15485.368 0 -15333.809 674.47221 59259.481 27000 296.29834 -15487.614 0 -15334.454 -1305.0828 59308.539 Loop time of 8.66897 on 1 procs for 1000 steps with 4000 atoms Performance: 9.967 ns/day, 2.408 hours/ns, 115.354 timesteps/s 89.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4945 | 8.4945 | 8.4945 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03009 | 0.03009 | 0.03009 | 0.0 | 0.35 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12635 | 0.12635 | 0.12635 | 0.0 | 1.46 Other | | 0.01798 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8146 ave 8146 max 8146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342551 ave 342551 max 342551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342551 Ave neighs/atom = 85.6377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.507419411887, Press = -0.171418822734177 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 296.29834 -15487.614 0 -15334.454 -1305.0828 59308.539 28000 294.32823 -15482.382 0 -15330.241 695.73636 59266.684 Loop time of 10.3632 on 1 procs for 1000 steps with 4000 atoms Performance: 8.337 ns/day, 2.879 hours/ns, 96.495 timesteps/s 81.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.159 | 10.159 | 10.159 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033274 | 0.033274 | 0.033274 | 0.0 | 0.32 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15251 | 0.15251 | 0.15251 | 0.0 | 1.47 Other | | 0.01883 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8154 ave 8154 max 8154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342503 ave 342503 max 342503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342503 Ave neighs/atom = 85.6257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.519043577612, Press = 0.407652530180089 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 294.32823 -15482.382 0 -15330.241 695.73636 59266.684 29000 291.5768 -15483.295 0 -15332.575 -709.63721 59303.208 Loop time of 10.0979 on 1 procs for 1000 steps with 4000 atoms Performance: 8.556 ns/day, 2.805 hours/ns, 99.031 timesteps/s 79.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8786 | 9.8786 | 9.8786 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06847 | 0.06847 | 0.06847 | 0.0 | 0.68 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.1211 | 0.1211 | 0.1211 | 0.0 | 1.20 Other | | 0.02973 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160 ave 8160 max 8160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342723 ave 342723 max 342723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342723 Ave neighs/atom = 85.6808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.528479146583, Press = -0.444713197218502 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 291.5768 -15483.295 0 -15332.575 -709.63721 59303.208 30000 294.66867 -15485.352 0 -15333.034 1215.1908 59241.79 Loop time of 9.62595 on 1 procs for 1000 steps with 4000 atoms Performance: 8.976 ns/day, 2.674 hours/ns, 103.886 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 | 9.406 | 9.406 | 9.406 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048629 | 0.048629 | 0.048629 | 0.0 | 0.51 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.13666 | 0.13666 | 0.13666 | 0.0 | 1.42 Other | | 0.0346 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8151 ave 8151 max 8151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342508 ave 342508 max 342508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342508 Ave neighs/atom = 85.627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.487247968741, Press = -0.0268366724563174 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 294.66867 -15485.352 0 -15333.034 1215.1908 59241.79 31000 295.06606 -15486.08 0 -15333.557 -2845.7822 59356.006 Loop time of 9.83002 on 1 procs for 1000 steps with 4000 atoms Performance: 8.789 ns/day, 2.731 hours/ns, 101.729 timesteps/s 84.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6448 | 9.6448 | 9.6448 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033373 | 0.033373 | 0.033373 | 0.0 | 0.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13278 | 0.13278 | 0.13278 | 0.0 | 1.35 Other | | 0.01909 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342740 ave 342740 max 342740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342740 Ave neighs/atom = 85.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.511517087072, Press = -0.787104163188199 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 295.06606 -15486.08 0 -15333.557 -2845.7822 59356.006 32000 296.96214 -15482.428 0 -15328.925 1151.5238 59255.366 Loop time of 10.4731 on 1 procs for 1000 steps with 4000 atoms Performance: 8.250 ns/day, 2.909 hours/ns, 95.482 timesteps/s 75.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.28 | 10.28 | 10.28 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031051 | 0.031051 | 0.031051 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14362 | 0.14362 | 0.14362 | 0.0 | 1.37 Other | | 0.01809 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342322 ave 342322 max 342322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342322 Ave neighs/atom = 85.5805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.495291379533, Press = 1.28555468818997 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 296.96214 -15482.428 0 -15328.925 1151.5238 59255.366 33000 288.63965 -15484.016 0 -15334.815 -1378.32 59318.997 Loop time of 10.1708 on 1 procs for 1000 steps with 4000 atoms Performance: 8.495 ns/day, 2.825 hours/ns, 98.321 timesteps/s 80.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9971 | 9.9971 | 9.9971 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03191 | 0.03191 | 0.03191 | 0.0 | 0.31 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12284 | 0.12284 | 0.12284 | 0.0 | 1.21 Other | | 0.01889 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164 ave 8164 max 8164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342717 ave 342717 max 342717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342717 Ave neighs/atom = 85.6792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.533325697182, Press = 0.41578522631205 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 288.63965 -15484.016 0 -15334.815 -1378.32 59318.997 34000 296.05211 -15485.321 0 -15332.289 1064.0957 59250.438 Loop time of 9.52712 on 1 procs for 1000 steps with 4000 atoms Performance: 9.069 ns/day, 2.646 hours/ns, 104.964 timesteps/s 87.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3268 | 9.3268 | 9.3268 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04888 | 0.04888 | 0.04888 | 0.0 | 0.51 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.1327 | 0.1327 | 0.1327 | 0.0 | 1.39 Other | | 0.01871 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8138 ave 8138 max 8138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342683 ave 342683 max 342683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342683 Ave neighs/atom = 85.6707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.558504025465, Press = 0.345917985409368 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 296.05211 -15485.321 0 -15332.289 1064.0957 59250.438 35000 290.97101 -15482.825 0 -15332.419 -998.94397 59315.19 Loop time of 9.37095 on 1 procs for 1000 steps with 4000 atoms Performance: 9.220 ns/day, 2.603 hours/ns, 106.713 timesteps/s 88.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1928 | 9.1928 | 9.1928 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032402 | 0.032402 | 0.032402 | 0.0 | 0.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12725 | 0.12725 | 0.12725 | 0.0 | 1.36 Other | | 0.0185 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342440 ave 342440 max 342440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342440 Ave neighs/atom = 85.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.508396410678, Press = -0.124247126989769 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 290.97101 -15482.825 0 -15332.419 -998.94397 59315.19 36000 287.93056 -15486.307 0 -15337.472 1783.0016 59220.538 Loop time of 9.92203 on 1 procs for 1000 steps with 4000 atoms Performance: 8.708 ns/day, 2.756 hours/ns, 100.786 timesteps/s 83.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6715 | 9.6715 | 9.6715 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032534 | 0.032534 | 0.032534 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19908 | 0.19908 | 0.19908 | 0.0 | 2.01 Other | | 0.0189 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8129 ave 8129 max 8129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342654 ave 342654 max 342654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342654 Ave neighs/atom = 85.6635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.46731602326, Press = 0.428379375579923 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 287.93056 -15486.307 0 -15337.472 1783.0016 59220.538 37000 288.81114 -15483.619 0 -15334.329 -1348.5311 59319.97 Loop time of 9.2792 on 1 procs for 1000 steps with 4000 atoms Performance: 9.311 ns/day, 2.578 hours/ns, 107.768 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 | 9.0907 | 9.0907 | 9.0907 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03275 | 0.03275 | 0.03275 | 0.0 | 0.35 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.13716 | 0.13716 | 0.13716 | 0.0 | 1.48 Other | | 0.01859 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8159 ave 8159 max 8159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342774 ave 342774 max 342774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342774 Ave neighs/atom = 85.6935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.39134113225, Press = -0.553946251537897 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 288.81114 -15483.619 0 -15334.329 -1348.5311 59319.97 38000 296.13016 -15486.084 0 -15333.011 541.91785 59257.765 Loop time of 9.14227 on 1 procs for 1000 steps with 4000 atoms Performance: 9.451 ns/day, 2.540 hours/ns, 109.382 timesteps/s 90.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9494 | 8.9494 | 8.9494 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031768 | 0.031768 | 0.031768 | 0.0 | 0.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14301 | 0.14301 | 0.14301 | 0.0 | 1.56 Other | | 0.01812 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8146 ave 8146 max 8146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342572 ave 342572 max 342572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342572 Ave neighs/atom = 85.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.357622836246, Press = 1.13612232324557 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 296.13016 -15486.084 0 -15333.011 541.91785 59257.765 39000 290.38893 -15483.137 0 -15333.032 -413.80901 59295.658 Loop time of 9.06667 on 1 procs for 1000 steps with 4000 atoms Performance: 9.529 ns/day, 2.519 hours/ns, 110.294 timesteps/s 89.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------------------- Pair | 9.8677 | 9.8677 | 9.8677 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046861 | 0.046861 | 0.046861 | 0.0 | 0.46 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15253 | 0.15253 | 0.15253 | 0.0 | 1.51 Other | | 0.01802 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8147 ave 8147 max 8147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342983 ave 342983 max 342983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342983 Ave neighs/atom = 85.7458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.382355350962, Press = 0.262068521235523 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 310.38295 -15474.762 0 -15314.322 295.6659 59308.983 40000 313.31119 -15471.499 0 -15309.545 -400.52425 59346.323 Loop time of 9.4379 on 1 procs for 1000 steps with 4000 atoms Performance: 9.155 ns/day, 2.622 hours/ns, 105.956 timesteps/s 82.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2543 | 9.2543 | 9.2543 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029113 | 0.029113 | 0.029113 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13694 | 0.13694 | 0.13694 | 0.0 | 1.45 Other | | 0.01757 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8154 ave 8154 max 8154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342636 ave 342636 max 342636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342636 Ave neighs/atom = 85.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.368673138915, Press = -0.568081638693432 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 313.31119 -15471.499 0 -15309.545 -400.52425 59346.323 41000 304.13302 -15472.811 0 -15315.601 -1248.5422 59361.13 Loop time of 9.60759 on 1 procs for 1000 steps with 4000 atoms Performance: 8.993 ns/day, 2.669 hours/ns, 104.084 timesteps/s 81.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4274 | 9.4274 | 9.4274 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032501 | 0.032501 | 0.032501 | 0.0 | 0.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12974 | 0.12974 | 0.12974 | 0.0 | 1.35 Other | | 0.01788 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342858 ave 342858 max 342858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342858 Ave neighs/atom = 85.7145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.372039469153, Press = 0.288382946806437 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 304.13302 -15472.811 0 -15315.601 -1248.5422 59361.13 42000 318.64491 -15474.905 0 -15310.194 -1159.9959 59355.313 Loop time of 9.8404 on 1 procs for 1000 steps with 4000 atoms Performance: 8.780 ns/day, 2.733 hours/ns, 101.622 timesteps/s 85.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6402 | 9.6402 | 9.6402 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042628 | 0.042628 | 0.042628 | 0.0 | 0.43 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.13952 | 0.13952 | 0.13952 | 0.0 | 1.42 Other | | 0.01806 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8135 ave 8135 max 8135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342780 ave 342780 max 342780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342780 Ave neighs/atom = 85.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.4119173584, Press = -0.859332086898874 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 318.64491 -15474.905 0 -15310.194 -1159.9959 59355.313 43000 317.63906 -15469.263 0 -15305.071 934.39144 59312.648 Loop time of 8.56285 on 1 procs for 1000 steps with 4000 atoms Performance: 10.090 ns/day, 2.379 hours/ns, 116.784 timesteps/s 97.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3901 | 8.3901 | 8.3901 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031497 | 0.031497 | 0.031497 | 0.0 | 0.37 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12287 | 0.12287 | 0.12287 | 0.0 | 1.43 Other | | 0.01841 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342509 ave 342509 max 342509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342509 Ave neighs/atom = 85.6273 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.422437894624, Press = -0.878014392132736 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 317.63906 -15469.263 0 -15305.071 934.39144 59312.648 44000 315.84175 -15475.028 0 -15311.766 871.34758 59292.131 Loop time of 8.32819 on 1 procs for 1000 steps with 4000 atoms Performance: 10.374 ns/day, 2.313 hours/ns, 120.074 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1557 | 8.1557 | 8.1557 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031311 | 0.031311 | 0.031311 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12305 | 0.12305 | 0.12305 | 0.0 | 1.48 Other | | 0.01816 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8141 ave 8141 max 8141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342747 ave 342747 max 342747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342747 Ave neighs/atom = 85.6868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.437768577733, Press = 0.631088509519671 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 315.84175 -15475.028 0 -15311.766 871.34758 59292.131 45000 313.68104 -15473.165 0 -15311.02 -1934.6998 59380.664 Loop time of 8.46977 on 1 procs for 1000 steps with 4000 atoms Performance: 10.201 ns/day, 2.353 hours/ns, 118.067 timesteps/s 98.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2985 | 8.2985 | 8.2985 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031466 | 0.031466 | 0.031466 | 0.0 | 0.37 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12179 | 0.12179 | 0.12179 | 0.0 | 1.44 Other | | 0.01798 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8151 ave 8151 max 8151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342731 ave 342731 max 342731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342731 Ave neighs/atom = 85.6827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.43666577251, Press = 0.138166785009494 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 313.68104 -15473.165 0 -15311.02 -1934.6998 59380.664 46000 309.75792 -15472.721 0 -15312.604 -183.44106 59328.295 Loop time of 8.03784 on 1 procs for 1000 steps with 4000 atoms Performance: 10.749 ns/day, 2.233 hours/ns, 124.412 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8721 | 7.8721 | 7.8721 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029717 | 0.029717 | 0.029717 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11801 | 0.11801 | 0.11801 | 0.0 | 1.47 Other | | 0.01803 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8136 ave 8136 max 8136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342681 ave 342681 max 342681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342681 Ave neighs/atom = 85.6702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.418108114216, Press = -1.3215383669209 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 309.75792 -15472.721 0 -15312.604 -183.44106 59328.295 47000 319.12845 -15474.616 0 -15309.655 605.24704 59303.769 Loop time of 7.80196 on 1 procs for 1000 steps with 4000 atoms Performance: 11.074 ns/day, 2.167 hours/ns, 128.173 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 | 7.6433 | 7.6433 | 7.6433 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028662 | 0.028662 | 0.028662 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11281 | 0.11281 | 0.11281 | 0.0 | 1.45 Other | | 0.0172 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8145 ave 8145 max 8145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342625 ave 342625 max 342625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342625 Ave neighs/atom = 85.6562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.379635926605, Press = 0.115675617534903 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 319.12845 -15474.616 0 -15309.655 605.24704 59303.769 48000 304.62028 -15473.125 0 -15315.664 -665.26827 59340.153 Loop time of 7.80583 on 1 procs for 1000 steps with 4000 atoms Performance: 11.069 ns/day, 2.168 hours/ns, 128.109 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6444 | 7.6444 | 7.6444 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029408 | 0.029408 | 0.029408 | 0.0 | 0.38 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11473 | 0.11473 | 0.11473 | 0.0 | 1.47 Other | | 0.01725 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8157 ave 8157 max 8157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342687 ave 342687 max 342687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342687 Ave neighs/atom = 85.6718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.348980248069, Press = -0.80522502917394 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 304.62028 -15473.125 0 -15315.664 -665.26827 59340.153 49000 310.98097 -15471.989 0 -15311.239 917.6839 59297.591 Loop time of 7.73449 on 1 procs for 1000 steps with 4000 atoms Performance: 11.171 ns/day, 2.148 hours/ns, 129.291 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5692 | 7.5692 | 7.5692 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028344 | 0.028344 | 0.028344 | 0.0 | 0.37 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11977 | 0.11977 | 0.11977 | 0.0 | 1.55 Other | | 0.01719 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155 ave 8155 max 8155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342641 ave 342641 max 342641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342641 Ave neighs/atom = 85.6603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.337421569537, Press = -1.32612032669411 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 310.98097 -15471.989 0 -15311.239 917.6839 59297.591 50000 312.6118 -15475.7 0 -15314.108 1774.0615 59264.873 Loop time of 7.87154 on 1 procs for 1000 steps with 4000 atoms Performance: 10.976 ns/day, 2.187 hours/ns, 127.040 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7078 | 7.7078 | 7.7078 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02891 | 0.02891 | 0.02891 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11772 | 0.11772 | 0.11772 | 0.0 | 1.50 Other | | 0.01705 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342744 ave 342744 max 342744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342744 Ave neighs/atom = 85.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.333425014707, Press = 0.325577608624514 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 312.6118 -15475.7 0 -15314.108 1774.0615 59264.873 51000 315.78403 -15473.049 0 -15309.816 -973.04679 59351.507 Loop time of 7.81644 on 1 procs for 1000 steps with 4000 atoms Performance: 11.054 ns/day, 2.171 hours/ns, 127.935 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6574 | 7.6574 | 7.6574 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028997 | 0.028997 | 0.028997 | 0.0 | 0.37 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11296 | 0.11296 | 0.11296 | 0.0 | 1.45 Other | | 0.01706 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342856 ave 342856 max 342856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342856 Ave neighs/atom = 85.714 Neighbor list builds = 0 Dangerous builds = 0 59324.1309865371 ALL DONE Total wall time: 0:08:45