LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.61503 3.61503 3.61503 Created orthogonal box = (0 0 0) to (36.1503 36.1503 36.1503) 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 = 7.77721 ghost atom cutoff = 7.77721 binsize = 3.8886, 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) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 -14160.212 0 -13998.341 3659.7643 47242.977 1000 327.6767 -13990.819 0 -13821.439 -754.34862 48015.67 Loop time of 21.1422 on 1 procs for 1000 steps with 4000 atoms Performance: 4.087 ns/day, 5.873 hours/ns, 47.299 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.829 | 20.829 | 20.829 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075788 | 0.075788 | 0.075788 | 0.0 | 0.36 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.21842 | 0.21842 | 0.21842 | 0.0 | 1.03 Other | | 0.0188 | | | 0.09 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: 431324 ave 431324 max 431324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431324 Ave neighs/atom = 107.831 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) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 327.6767 -13990.819 0 -13821.439 -754.34862 48015.67 2000 309.80789 -13997.087 0 -13836.943 -404.57147 47974.258 Loop time of 21.0885 on 1 procs for 1000 steps with 4000 atoms Performance: 4.097 ns/day, 5.858 hours/ns, 47.419 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.679 | 20.679 | 20.679 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1321 | 0.1321 | 0.1321 | 0.0 | 0.63 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.21795 | 0.21795 | 0.21795 | 0.0 | 1.03 Other | | 0.05944 | | | 0.28 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: 406828 ave 406828 max 406828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406828 Ave neighs/atom = 101.707 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) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 309.80789 -13997.087 0 -13836.943 -404.57147 47974.258 3000 314.17447 -13989.14 0 -13826.74 1270.1659 47943.956 Loop time of 19.5857 on 1 procs for 1000 steps with 4000 atoms Performance: 4.411 ns/day, 5.440 hours/ns, 51.058 timesteps/s 53.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.283 | 19.283 | 19.283 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070527 | 0.070527 | 0.070527 | 0.0 | 0.36 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18555 | 0.18555 | 0.18555 | 0.0 | 0.95 Other | | 0.0468 | | | 0.24 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: 407993 ave 407993 max 407993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407993 Ave neighs/atom = 101.998 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) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 314.17447 -13989.14 0 -13826.74 1270.1659 47943.956 4000 305.53826 -13995.075 0 -13837.139 81.73304 47961.738 Loop time of 21.2052 on 1 procs for 1000 steps with 4000 atoms Performance: 4.074 ns/day, 5.890 hours/ns, 47.158 timesteps/s 50.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.882 | 20.882 | 20.882 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1007 | 0.1007 | 0.1007 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17894 | 0.17894 | 0.17894 | 0.0 | 0.84 Other | | 0.04306 | | | 0.20 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: 407539 ave 407539 max 407539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407539 Ave neighs/atom = 101.885 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) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 305.53826 -13995.075 0 -13837.139 81.73304 47961.738 5000 320.40291 -13992.26 0 -13826.64 -1439.151 48031.802 Loop time of 19.9885 on 1 procs for 1000 steps with 4000 atoms Performance: 4.322 ns/day, 5.552 hours/ns, 50.029 timesteps/s 53.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.596 | 19.596 | 19.596 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080678 | 0.080678 | 0.080678 | 0.0 | 0.40 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.29311 | 0.29311 | 0.29311 | 0.0 | 1.47 Other | | 0.01889 | | | 0.09 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: 406967 ave 406967 max 406967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406967 Ave neighs/atom = 101.742 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 315.763235702447, Press = -361.9841111722 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 320.40291 -13992.26 0 -13826.64 -1439.151 48031.802 6000 313.866 -13997.35 0 -13835.109 645.12121 47936.611 Loop time of 15.1932 on 1 procs for 1000 steps with 4000 atoms Performance: 5.687 ns/day, 4.220 hours/ns, 65.819 timesteps/s 63.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.931 | 14.931 | 14.931 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076113 | 0.076113 | 0.076113 | 0.0 | 0.50 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16866 | 0.16866 | 0.16866 | 0.0 | 1.11 Other | | 0.01753 | | | 0.12 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: 406444 ave 406444 max 406444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406444 Ave neighs/atom = 101.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.328613855473, Press = -59.5238148446349 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 313.866 -13997.35 0 -13835.109 645.12121 47936.611 7000 312.94142 -13990.035 0 -13828.272 1749.6582 47921.822 Loop time of 16.1045 on 1 procs for 1000 steps with 4000 atoms Performance: 5.365 ns/day, 4.473 hours/ns, 62.094 timesteps/s 60.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.828 | 15.828 | 15.828 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03299 | 0.03299 | 0.03299 | 0.0 | 0.20 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22452 | 0.22452 | 0.22452 | 0.0 | 1.39 Other | | 0.01905 | | | 0.12 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: 407870 ave 407870 max 407870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407870 Ave neighs/atom = 101.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.366532968383, Press = 7.85988738629512 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 312.94142 -13990.035 0 -13828.272 1749.6582 47921.822 8000 311.8922 -13994.962 0 -13833.741 -1039.4349 48001.483 Loop time of 14.3579 on 1 procs for 1000 steps with 4000 atoms Performance: 6.018 ns/day, 3.988 hours/ns, 69.648 timesteps/s 66.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.023 | 14.023 | 14.023 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048794 | 0.048794 | 0.048794 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.23253 | 0.23253 | 0.23253 | 0.0 | 1.62 Other | | 0.05396 | | | 0.38 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: 408103 ave 408103 max 408103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408103 Ave neighs/atom = 102.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.020495322805, Press = 2.8978159067404 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 311.8922 -13994.962 0 -13833.741 -1039.4349 48001.483 9000 307.23976 -13992.673 0 -13833.857 -351.04624 47984.196 Loop time of 15.9817 on 1 procs for 1000 steps with 4000 atoms Performance: 5.406 ns/day, 4.439 hours/ns, 62.571 timesteps/s 64.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.73 | 15.73 | 15.73 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059436 | 0.059436 | 0.059436 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16089 | 0.16089 | 0.16089 | 0.0 | 1.01 Other | | 0.03095 | | | 0.19 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: 407005 ave 407005 max 407005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407005 Ave neighs/atom = 101.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.184647531605, Press = -14.0880040630206 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 307.23976 -13992.673 0 -13833.857 -351.04624 47984.196 10000 315.02391 -13992.387 0 -13829.547 844.88926 47945.299 Loop time of 13.2411 on 1 procs for 1000 steps with 4000 atoms Performance: 6.525 ns/day, 3.678 hours/ns, 75.522 timesteps/s 72.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.981 | 12.981 | 12.981 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048828 | 0.048828 | 0.048828 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.19369 | 0.19369 | 0.19369 | 0.0 | 1.46 Other | | 0.01786 | | | 0.13 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: 407360 ave 407360 max 407360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407360 Ave neighs/atom = 101.84 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.04319626177, Press = -5.61823683352804 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 315.02391 -13992.387 0 -13829.547 844.88926 47945.299 11000 318.11025 -13991.23 0 -13826.796 453.92089 47965.81 Loop time of 14.319 on 1 procs for 1000 steps with 4000 atoms Performance: 6.034 ns/day, 3.978 hours/ns, 69.837 timesteps/s 63.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.114 | 14.114 | 14.114 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030879 | 0.030879 | 0.030879 | 0.0 | 0.22 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15649 | 0.15649 | 0.15649 | 0.0 | 1.09 Other | | 0.0172 | | | 0.12 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: 407546 ave 407546 max 407546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407546 Ave neighs/atom = 101.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.976692323881, Press = 2.23743775193482 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 318.11025 -13991.23 0 -13826.796 453.92089 47965.81 12000 320.80694 -13996.562 0 -13830.733 -1979.8149 48034.053 Loop time of 13.7923 on 1 procs for 1000 steps with 4000 atoms Performance: 6.264 ns/day, 3.831 hours/ns, 72.504 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 | 13.556 | 13.556 | 13.556 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04694 | 0.04694 | 0.04694 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17226 | 0.17226 | 0.17226 | 0.0 | 1.25 Other | | 0.0172 | | | 0.12 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: 406868 ave 406868 max 406868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406868 Ave neighs/atom = 101.717 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.921652269235, Press = 2.19452666993585 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 320.80694 -13996.562 0 -13830.733 -1979.8149 48034.053 13000 311.45388 -13993.636 0 -13832.642 -640.03325 47992.858 Loop time of 14.9588 on 1 procs for 1000 steps with 4000 atoms Performance: 5.776 ns/day, 4.155 hours/ns, 66.850 timesteps/s 61.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.693 | 14.693 | 14.693 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073444 | 0.073444 | 0.073444 | 0.0 | 0.49 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17506 | 0.17506 | 0.17506 | 0.0 | 1.17 Other | | 0.01749 | | | 0.12 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: 406252 ave 406252 max 406252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406252 Ave neighs/atom = 101.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.855694973447, Press = -8.1216908983322 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 311.45388 -13993.636 0 -13832.642 -640.03325 47992.858 14000 308.82048 -13990.72 0 -13831.087 2153.1285 47903.743 Loop time of 14.3657 on 1 procs for 1000 steps with 4000 atoms Performance: 6.014 ns/day, 3.990 hours/ns, 69.610 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 | 14.091 | 14.091 | 14.091 | 0.0 | | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063672 | 0.063672 | 0.063672 | 0.0 | 0.47 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20893 | 0.20893 | 0.20893 | 0.0 | 1.56 Other | | 0.02542 | | | 0.19 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: 411760 ave 411760 max 411760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411760 Ave neighs/atom = 102.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.491846563091, Press = 3.46649449880178 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 254.81439 -14024.964 0 -13893.247 615.10104 47810.26 15000 253.49864 -14026.093 0 -13895.057 1527.6396 47773.246 Loop time of 16.9524 on 1 procs for 1000 steps with 4000 atoms Performance: 5.097 ns/day, 4.709 hours/ns, 58.989 timesteps/s 58.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.653 | 16.653 | 16.653 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061549 | 0.061549 | 0.061549 | 0.0 | 0.36 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.19585 | 0.19585 | 0.19585 | 0.0 | 1.16 Other | | 0.04166 | | | 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: 411859 ave 411859 max 411859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411859 Ave neighs/atom = 102.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.399286699025, Press = 2.49622574547808 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 253.49864 -14026.093 0 -13895.057 1527.6396 47773.246 16000 256.46374 -14023.477 0 -13890.908 909.98851 47806.627 Loop time of 15.7688 on 1 procs for 1000 steps with 4000 atoms Performance: 5.479 ns/day, 4.380 hours/ns, 63.416 timesteps/s 64.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.454 | 15.454 | 15.454 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067165 | 0.067165 | 0.067165 | 0.0 | 0.43 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.21886 | 0.21886 | 0.21886 | 0.0 | 1.39 Other | | 0.02915 | | | 0.18 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: 412350 ave 412350 max 412350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412350 Ave neighs/atom = 103.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.478222855766, Press = -1.77774783863291 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 256.46374 -14023.477 0 -13890.908 909.98851 47806.627 17000 251.81443 -14027.263 0 -13897.097 61.076016 47822.851 Loop time of 15.8612 on 1 procs for 1000 steps with 4000 atoms Performance: 5.447 ns/day, 4.406 hours/ns, 63.047 timesteps/s 62.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.552 | 15.552 | 15.552 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048295 | 0.048295 | 0.048295 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.22668 | 0.22668 | 0.22668 | 0.0 | 1.43 Other | | 0.03377 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 411583 ave 411583 max 411583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411583 Ave neighs/atom = 102.896 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.481443524784, Press = -0.851361825031542 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 251.81443 -14027.263 0 -13897.097 61.076016 47822.851 18000 252.51778 -14023.084 0 -13892.554 -284.66769 47848.779 Loop time of 14.5937 on 1 procs for 1000 steps with 4000 atoms Performance: 5.920 ns/day, 4.054 hours/ns, 68.523 timesteps/s 64.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.353 | 14.353 | 14.353 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047942 | 0.047942 | 0.047942 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17565 | 0.17565 | 0.17565 | 0.0 | 1.20 Other | | 0.01753 | | | 0.12 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: 411287 ave 411287 max 411287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411287 Ave neighs/atom = 102.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.562681408519, Press = -0.0358466696405275 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 252.51778 -14023.084 0 -13892.554 -284.66769 47848.779 19000 252.83117 -14026.246 0 -13895.554 797.70975 47800.213 Loop time of 17.4279 on 1 procs for 1000 steps with 4000 atoms Performance: 4.958 ns/day, 4.841 hours/ns, 57.379 timesteps/s 57.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.192 | 17.192 | 17.192 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033808 | 0.033808 | 0.033808 | 0.0 | 0.19 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.17179 | 0.17179 | 0.17179 | 0.0 | 0.99 Other | | 0.0306 | | | 0.18 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: 411342 ave 411342 max 411342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411342 Ave neighs/atom = 102.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.580260790201, Press = -1.02662397974389 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 P rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 312.40216 -13993.266 0 -13831.782 -934.63526 48005.936 20000 315.0399 -13994.683 0 -13831.835 442.5142 47952.84 Loop time of 17.9113 on 1 procs for 1000 steps with 4000 atoms Performance: 4.824 ns/day, 4.975 hours/ns, 55.831 timesteps/s 59.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.613 | 17.613 | 17.613 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052328 | 0.052328 | 0.052328 | 0.0 | 0.29 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.19628 | 0.19628 | 0.19628 | 0.0 | 1.10 Other | | 0.05 | | | 0.28 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: 406781 ave 406781 max 406781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406781 Ave neighs/atom = 101.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.572359475926, Press = -4.59868190607126 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 315.0399 -13994.683 0 -13831.835 442.5142 47952.84 21000 312.31597 -13994.563 0 -13833.124 1792.389 47902.915 Loop time of 16.0091 on 1 procs for 1000 steps with 4000 atoms Performance: 5.397 ns/day, 4.447 hours/ns, 62.464 timesteps/s 59.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.764 | 15.764 | 15.764 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044887 | 0.044887 | 0.044887 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16777 | 0.16777 | 0.16777 | 0.0 | 1.05 Other | | 0.03285 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408323 ave 408323 max 408323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408323 Ave neighs/atom = 102.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.657455111186, Press = 1.18074716331967 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 312.31597 -13994.563 0 -13833.124 1792.389 47902.915 22000 312.76133 -13989.807 0 -13828.137 -886.68399 48017.083 Loop time of 13.3924 on 1 procs for 1000 steps with 4000 atoms Performance: 6.451 ns/day, 3.720 hours/ns, 74.669 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 | 13.124 | 13.124 | 13.124 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046508 | 0.046508 | 0.046508 | 0.0 | 0.35 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.20458 | 0.20458 | 0.20458 | 0.0 | 1.53 Other | | 0.01776 | | | 0.13 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 0 0 0 Neighs: 411572 ave 411572 max 411572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411572 Ave neighs/atom = 102.893 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.649967925986, Press = -2.02825645661538 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 255.96803 -14025.037 0 -13892.725 -969.90942 47869.436 23000 243.2365 -14023.244 0 -13897.512 -496.3078 47854.356 Loop time of 18.6429 on 1 procs for 1000 steps with 4000 atoms Performance: 4.634 ns/day, 5.179 hours/ns, 53.640 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.34 | 18.34 | 18.34 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043512 | 0.043512 | 0.043512 | 0.0 | 0.23 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.20716 | 0.20716 | 0.20716 | 0.0 | 1.11 Other | | 0.05216 | | | 0.28 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: 411174 ave 411174 max 411174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411174 Ave neighs/atom = 102.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.650700558955, Press = -0.414170358836569 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 243.2365 -14023.244 0 -13897.512 -496.3078 47854.356 24000 257.71557 -14024.136 0 -13890.92 -225.62229 47844.775 Loop time of 17.577 on 1 procs for 1000 steps with 4000 atoms Performance: 4.916 ns/day, 4.882 hours/ns, 56.893 timesteps/s 53.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.336 | 17.336 | 17.336 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059793 | 0.059793 | 0.059793 | 0.0 | 0.34 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16395 | 0.16395 | 0.16395 | 0.0 | 0.93 Other | | 0.01758 | | | 0.10 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: 411450 ave 411450 max 411450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411450 Ave neighs/atom = 102.862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.668966541775, Press = 1.39169402922945 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 257.71557 -14024.136 0 -13890.92 -225.62229 47844.775 25000 254.36727 -14025.589 0 -13894.104 624.75897 47809.435 Loop time of 19.586 on 1 procs for 1000 steps with 4000 atoms Performance: 4.411 ns/day, 5.441 hours/ns, 51.057 timesteps/s 53.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.239 | 19.239 | 19.239 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034929 | 0.034929 | 0.034929 | 0.0 | 0.18 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26162 | 0.26162 | 0.26162 | 0.0 | 1.34 Other | | 0.05023 | | | 0.26 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: 411690 ave 411690 max 411690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411690 Ave neighs/atom = 102.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.663839256989, Press = 1.38253090777362 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 254.36727 -14025.589 0 -13894.104 624.75897 47809.435 26000 254.06799 -14027.518 0 -13896.188 1372.4047 47774.591 Loop time of 21.7313 on 1 procs for 1000 steps with 4000 atoms Performance: 3.976 ns/day, 6.036 hours/ns, 46.017 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.288 | 21.288 | 21.288 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065046 | 0.065046 | 0.065046 | 0.0 | 0.30 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.34357 | 0.34357 | 0.34357 | 0.0 | 1.58 Other | | 0.03441 | | | 0.16 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: 412281 ave 412281 max 412281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412281 Ave neighs/atom = 103.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.643055475514, Press = 1.19653578790776 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 254.06799 -14027.518 0 -13896.188 1372.4047 47774.591 27000 256.36951 -14025.185 0 -13892.664 1954.6274 47765.555 Loop time of 17.3811 on 1 procs for 1000 steps with 4000 atoms Performance: 4.971 ns/day, 4.828 hours/ns, 57.534 timesteps/s 56.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.113 | 17.113 | 17.113 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04821 | 0.04821 | 0.04821 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.2018 | 0.2018 | 0.2018 | 0.0 | 1.16 Other | | 0.01781 | | | 0.10 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: 413332 ave 413332 max 413332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413332 Ave neighs/atom = 103.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.558350503669, Press = -0.145932572802311 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 256.36951 -14025.185 0 -13892.664 1954.6274 47765.555 28000 260.816 -14030.472 0 -13895.653 547.05875 47795.429 Loop time of 15.5889 on 1 procs for 1000 steps with 4000 atoms Performance: 5.542 ns/day, 4.330 hours/ns, 64.148 timesteps/s 62.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.344 | 15.344 | 15.344 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032422 | 0.032422 | 0.032422 | 0.0 | 0.21 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.15476 | 0.15476 | 0.15476 | 0.0 | 0.99 Other | | 0.05814 | | | 0.37 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: 413230 ave 413230 max 413230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413230 Ave neighs/atom = 103.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.56530503317, Press = -1.45574022781204 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 260.816 -14030.472 0 -13895.653 547.05875 47795.429 29000 254.05096 -14022.436 0 -13891.114 -272.61975 47851.308 Loop time of 12.5993 on 1 procs for 1000 steps with 4000 atoms Performance: 6.858 ns/day, 3.500 hours/ns, 79.369 timesteps/s 73.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.401 | 12.401 | 12.401 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030904 | 0.030904 | 0.030904 | 0.0 | 0.25 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14955 | 0.14955 | 0.14955 | 0.0 | 1.19 Other | | 0.01772 | | | 0.14 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: 412326 ave 412326 max 412326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412326 Ave neighs/atom = 103.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.609085129613, Press = -1.05169188422849 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 254.05096 -14022.436 0 -13891.114 -272.61975 47851.308 30000 248.95143 -14025.894 0 -13897.208 -617.61007 47849.107 Loop time of 12.3987 on 1 procs for 1000 steps with 4000 atoms Performance: 6.968 ns/day, 3.444 hours/ns, 80.654 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 | 12.171 | 12.171 | 12.171 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038643 | 0.038643 | 0.038643 | 0.0 | 0.31 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15922 | 0.15922 | 0.15922 | 0.0 | 1.28 Other | | 0.03014 | | | 0.24 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: 411134 ave 411134 max 411134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411134 Ave neighs/atom = 102.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.635206419465, Press = -0.639101553900265 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 248.95143 -14025.894 0 -13897.208 -617.61007 47849.107 31000 257.03108 -14024.703 0 -13891.84 -812.47608 47862.357 Loop time of 15.3095 on 1 procs for 1000 steps with 4000 atoms Performance: 5.644 ns/day, 4.253 hours/ns, 65.319 timesteps/s 61.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.055 | 15.055 | 15.055 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048209 | 0.048209 | 0.048209 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.18894 | 0.18894 | 0.18894 | 0.0 | 1.23 Other | | 0.0177 | | | 0.12 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: 411194 ave 411194 max 411194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411194 Ave neighs/atom = 102.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.620304645548, Press = 0.606345362166803 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 257.03108 -14024.703 0 -13891.84 -812.47608 47862.357 32000 247.59515 -14027.118 0 -13899.134 497.72136 47805.555 Loop time of 12.4441 on 1 procs for 1000 steps with 4000 atoms Performance: 6.943 ns/day, 3.457 hours/ns, 80.359 timesteps/s 80.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.23 | 12.23 | 12.23 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033554 | 0.033554 | 0.033554 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16242 | 0.16242 | 0.16242 | 0.0 | 1.31 Other | | 0.01848 | | | 0.15 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: 410622 ave 410622 max 410622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410622 Ave neighs/atom = 102.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.587670115541, Press = 0.972051773742834 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 247.59515 -14027.118 0 -13899.134 497.72136 47805.555 33000 258.04883 -14025.259 0 -13891.871 1781.5464 47770.439 Loop time of 15.146 on 1 procs for 1000 steps with 4000 atoms Performance: 5.704 ns/day, 4.207 hours/ns, 66.024 timesteps/s 67.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.869 | 14.869 | 14.869 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034128 | 0.034128 | 0.034128 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20793 | 0.20793 | 0.20793 | 0.0 | 1.37 Other | | 0.03477 | | | 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: 412195 ave 412195 max 412195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412195 Ave neighs/atom = 103.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.559975820412, Press = 0.0399703911461955 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 258.04883 -14025.259 0 -13891.871 1781.5464 47770.439 34000 253.67257 -14028.186 0 -13897.06 1867.4775 47753.87 Loop time of 21.5795 on 1 procs for 1000 steps with 4000 atoms Performance: 4.004 ns/day, 5.994 hours/ns, 46.340 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.235 | 21.235 | 21.235 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036238 | 0.036238 | 0.036238 | 0.0 | 0.17 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.24919 | 0.24919 | 0.24919 | 0.0 | 1.15 Other | | 0.05906 | | | 0.27 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: 412885 ave 412885 max 412885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412885 Ave neighs/atom = 103.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.593171354137, Press = -1.64967343180347 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 253.67257 -14028.186 0 -13897.06 1867.4775 47753.87 35000 252.32815 -14025.116 0 -13894.685 86.769283 47831.452 Loop time of 21.5216 on 1 procs for 1000 steps with 4000 atoms Performance: 4.015 ns/day, 5.978 hours/ns, 46.465 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.109 | 21.109 | 21.109 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084113 | 0.084113 | 0.084113 | 0.0 | 0.39 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.30981 | 0.30981 | 0.30981 | 0.0 | 1.44 Other | | 0.01902 | | | 0.09 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: 412551 ave 412551 max 412551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412551 Ave neighs/atom = 103.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.580072145376, Press = -1.25025846859167 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 252.32815 -14025.116 0 -13894.685 86.769283 47831.452 36000 259.96785 -14025.62 0 -13891.24 -1097.7075 47872.22 Loop time of 21.574 on 1 procs for 1000 steps with 4000 atoms Performance: 4.005 ns/day, 5.993 hours/ns, 46.352 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.233 | 21.233 | 21.233 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067817 | 0.067817 | 0.067817 | 0.0 | 0.31 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.23799 | 0.23799 | 0.23799 | 0.0 | 1.10 Other | | 0.03516 | | | 0.16 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: 411188 ave 411188 max 411188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411188 Ave neighs/atom = 102.797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.583110852044, Press = -0.727110810132 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 259.96785 -14025.62 0 -13891.24 -1097.7075 47872.22 37000 249.57923 -14025.958 0 -13896.948 -1165.1095 47869.823 Loop time of 21.6866 on 1 procs for 1000 steps with 4000 atoms Performance: 3.984 ns/day, 6.024 hours/ns, 46.111 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.262 | 21.262 | 21.262 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11247 | 0.11247 | 0.11247 | 0.0 | 0.52 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.29309 | 0.29309 | 0.29309 | 0.0 | 1.35 Other | | 0.01907 | | | 0.09 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: 410895 ave 410895 max 410895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410895 Ave neighs/atom = 102.724 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.569073269549, Press = 0.197154229244619 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 249.57923 -14025.958 0 -13896.948 -1165.1095 47869.823 38000 254.58861 -14026.359 0 -13894.759 -869.3811 47860.789 Loop time of 21.7573 on 1 procs for 1000 steps with 4000 atoms Performance: 3.971 ns/day, 6.044 hours/ns, 45.962 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.392 | 21.392 | 21.392 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068538 | 0.068538 | 0.068538 | 0.0 | 0.32 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.26577 | 0.26577 | 0.26577 | 0.0 | 1.22 Other | | 0.03119 | | | 0.14 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: 411052 ave 411052 max 411052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411052 Ave neighs/atom = 102.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.544245602739, Press = 0.0607128894721121 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 254.58861 -14026.359 0 -13894.759 -869.3811 47860.789 39000 251.52203 -14024.531 0 -13894.516 128.23801 47830.682 Loop time of 16.9908 on 1 procs for 1000 steps with 4000 atoms Performance: 5.085 ns/day, 4.720 hours/ns, 58.855 timesteps/s 59.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.714 | 16.714 | 16.714 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039156 | 0.039156 | 0.039156 | 0.0 | 0.23 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18359 | 0.18359 | 0.18359 | 0.0 | 1.08 Other | | 0.054 | | | 0.32 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: 411479 ave 411479 max 411479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411479 Ave neighs/atom = 102.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.484660588789, Press = 0.0422697607019466 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 251.52203 -14024.531 0 -13894.516 128.23801 47830.682 40000 257.04549 -14025.784 0 -13892.914 504.12682 47813.056 Loop time of 15.46 on 1 procs for 1000 steps with 4000 atoms Performance: 5.589 ns/day, 4.294 hours/ns, 64.683 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 | 15.218 | 15.218 | 15.218 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095694 | 0.095694 | 0.095694 | 0.0 | 0.62 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11967 | 0.11967 | 0.11967 | 0.0 | 0.77 Other | | 0.02616 | | | 0.17 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: 412058 ave 412058 max 412058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412058 Ave neighs/atom = 103.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.488630997626, Press = 0.18220724213534 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 257.04549 -14025.784 0 -13892.914 504.12682 47813.056 41000 250.89711 -14026.542 0 -13896.85 660.01506 47804.836 Loop time of 13.547 on 1 procs for 1000 steps with 4000 atoms Performance: 6.378 ns/day, 3.763 hours/ns, 73.817 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 | 13.332 | 13.332 | 13.332 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031194 | 0.031194 | 0.031194 | 0.0 | 0.23 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.14992 | 0.14992 | 0.14992 | 0.0 | 1.11 Other | | 0.03389 | | | 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: 412002 ave 412002 max 412002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412002 Ave neighs/atom = 103.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.525103780606, Press = -0.305764564268423 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 250.89711 -14026.542 0 -13896.85 660.01506 47804.836 42000 251.19985 -14021.626 0 -13891.778 707.0601 47819.324 Loop time of 13.0106 on 1 procs for 1000 steps with 4000 atoms Performance: 6.641 ns/day, 3.614 hours/ns, 76.860 timesteps/s 74.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.832 | 12.832 | 12.832 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031806 | 0.031806 | 0.031806 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12916 | 0.12916 | 0.12916 | 0.0 | 0.99 Other | | 0.01791 | | | 0.14 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: 412166 ave 412166 max 412166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412166 Ave neighs/atom = 103.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.537498380919, Press = -0.921480380170329 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 251.19985 -14021.626 0 -13891.778 707.0601 47819.324 43000 250.39266 -14025.78 0 -13896.349 -701.10609 47853.298 Loop time of 12.8689 on 1 procs for 1000 steps with 4000 atoms Performance: 6.714 ns/day, 3.575 hours/ns, 77.707 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 | 12.633 | 12.633 | 12.633 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032081 | 0.032081 | 0.032081 | 0.0 | 0.25 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16942 | 0.16942 | 0.16942 | 0.0 | 1.32 Other | | 0.03397 | | | 0.26 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: 411255 ave 411255 max 411255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411255 Ave neighs/atom = 102.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.51823755982, Press = -1.38374722117662 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 250.39266 -14025.78 0 -13896.349 -701.10609 47853.298 44000 255.17512 -14028.044 0 -13896.141 -1830.1306 47886.275 Loop time of 13.1891 on 1 procs for 1000 steps with 4000 atoms Performance: 6.551 ns/day, 3.664 hours/ns, 75.820 timesteps/s 74.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.935 | 12.935 | 12.935 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055419 | 0.055419 | 0.055419 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.16435 | 0.16435 | 0.16435 | 0.0 | 1.25 Other | | 0.03414 | | | 0.26 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: 411196 ave 411196 max 411196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411196 Ave neighs/atom = 102.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.530946669322, Press = -0.83306540384434 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 255.17512 -14028.044 0 -13896.141 -1830.1306 47886.275 45000 260.56393 -14026.476 0 -13891.788 -1767.2118 47893.065 Loop time of 14.3551 on 1 procs for 1000 steps with 4000 atoms Performance: 6.019 ns/day, 3.988 hours/ns, 69.662 timesteps/s 67.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.121 | 14.121 | 14.121 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05696 | 0.05696 | 0.05696 | 0.0 | 0.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.15945 | 0.15945 | 0.15945 | 0.0 | 1.11 Other | | 0.01811 | | | 0.13 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: 411197 ave 411197 max 411197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411197 Ave neighs/atom = 102.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.546561398589, Press = 0.129708264071038 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 260.56393 -14026.476 0 -13891.788 -1767.2118 47893.065 46000 253.53645 -14026.332 0 -13895.276 -341.31647 47840.356 Loop time of 12.0781 on 1 procs for 1000 steps with 4000 atoms Performance: 7.153 ns/day, 3.355 hours/ns, 82.795 timesteps/s 75.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.887 | 11.887 | 11.887 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047158 | 0.047158 | 0.047158 | 0.0 | 0.39 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12594 | 0.12594 | 0.12594 | 0.0 | 1.04 Other | | 0.01801 | | | 0.15 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: 410768 ave 410768 max 410768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410768 Ave neighs/atom = 102.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.554723185476, Press = 0.24849808979366 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 253.53645 -14026.332 0 -13895.276 -341.31647 47840.356 47000 249.63846 -14028.502 0 -13899.461 127.90716 47814.33 Loop time of 12.1475 on 1 procs for 1000 steps with 4000 atoms Performance: 7.113 ns/day, 3.374 hours/ns, 82.321 timesteps/s 77.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.968 | 11.968 | 11.968 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031269 | 0.031269 | 0.031269 | 0.0 | 0.26 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13001 | 0.13001 | 0.13001 | 0.0 | 1.07 Other | | 0.01797 | | | 0.15 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: 411465 ave 411465 max 411465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411465 Ave neighs/atom = 102.866 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.527671170193, Press = -0.0758188440875591 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 249.63846 -14028.502 0 -13899.461 127.90716 47814.33 48000 255.80618 -14026.55 0 -13894.321 26.666734 47827.559 Loop time of 12.2017 on 1 procs for 1000 steps with 4000 atoms Performance: 7.081 ns/day, 3.389 hours/ns, 81.955 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 | 11.969 | 11.969 | 11.969 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045902 | 0.045902 | 0.045902 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15315 | 0.15315 | 0.15315 | 0.0 | 1.26 Other | | 0.03385 | | | 0.28 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: 412362 ave 412362 max 412362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412362 Ave neighs/atom = 103.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.498026713884, Press = -0.132920423990261 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 255.80618 -14026.55 0 -13894.321 26.666734 47827.559 49000 251.13635 -14025.059 0 -13895.244 219.55848 47823.703 Loop time of 12.2807 on 1 procs for 1000 steps with 4000 atoms Performance: 7.035 ns/day, 3.411 hours/ns, 81.428 timesteps/s 80.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.057 | 12.057 | 12.057 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033488 | 0.033488 | 0.033488 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17137 | 0.17137 | 0.17137 | 0.0 | 1.40 Other | | 0.01841 | | | 0.15 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: 411987 ave 411987 max 411987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411987 Ave neighs/atom = 102.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.457271745845, Press = 0.355998646252283 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 251.13635 -14025.059 0 -13895.244 219.55848 47823.703 50000 251.8556 -14026.409 0 -13896.222 965.76707 47791.755 Loop time of 10.2669 on 1 procs for 1000 steps with 4000 atoms Performance: 8.415 ns/day, 2.852 hours/ns, 97.401 timesteps/s 90.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.088 | 10.088 | 10.088 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030428 | 0.030428 | 0.030428 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13071 | 0.13071 | 0.13071 | 0.0 | 1.27 Other | | 0.01789 | | | 0.17 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: 411542 ave 411542 max 411542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411542 Ave neighs/atom = 102.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.459324148128, Press = 0.362769404293356 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 251.8556 -14026.409 0 -13896.222 965.76707 47791.755 51000 259.57477 -14025.086 0 -13890.909 1600.2392 47777.401 Loop time of 9.67504 on 1 procs for 1000 steps with 4000 atoms Performance: 8.930 ns/day, 2.688 hours/ns, 103.359 timesteps/s 95.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5046 | 9.5046 | 9.5046 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030286 | 0.030286 | 0.030286 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12279 | 0.12279 | 0.12279 | 0.0 | 1.27 Other | | 0.01736 | | | 0.18 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: 412686 ave 412686 max 412686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412686 Ave neighs/atom = 103.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.477704142574, Press = 0.537489377045677 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 259.57477 -14025.086 0 -13890.909 1600.2392 47777.401 52000 253.16251 -14027.972 0 -13897.11 2539.5944 47731.776 Loop time of 9.35281 on 1 procs for 1000 steps with 4000 atoms Performance: 9.238 ns/day, 2.598 hours/ns, 106.920 timesteps/s 97.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1934 | 9.1934 | 9.1934 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029718 | 0.029718 | 0.029718 | 0.0 | 0.32 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11208 | 0.11208 | 0.11208 | 0.0 | 1.20 Other | | 0.01762 | | | 0.19 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: 412410 ave 412410 max 412410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412410 Ave neighs/atom = 103.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.460927810549, Press = -0.791540487433997 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 253.16251 -14027.972 0 -13897.11 2539.5944 47731.776 53000 247.08783 -14021.787 0 -13894.064 684.26919 47818.001 Loop time of 9.32176 on 1 procs for 1000 steps with 4000 atoms Performance: 9.269 ns/day, 2.589 hours/ns, 107.276 timesteps/s 98.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1615 | 9.1615 | 9.1615 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029775 | 0.029775 | 0.029775 | 0.0 | 0.32 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11272 | 0.11272 | 0.11272 | 0.0 | 1.21 Other | | 0.01779 | | | 0.19 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: 413599 ave 413599 max 413599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413599 Ave neighs/atom = 103.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.445167453716, Press = -0.890326039940788 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 247.08783 -14021.787 0 -13894.064 684.26919 47818.001 54000 250.64039 -14025.499 0 -13895.94 5.5392225 47829.686 Loop time of 9.37997 on 1 procs for 1000 steps with 4000 atoms Performance: 9.211 ns/day, 2.606 hours/ns, 106.610 timesteps/s 98.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2178 | 9.2178 | 9.2178 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030919 | 0.030919 | 0.030919 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11387 | 0.11387 | 0.11387 | 0.0 | 1.21 Other | | 0.01739 | | | 0.19 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: 411779 ave 411779 max 411779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411779 Ave neighs/atom = 102.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.415331445784, Press = -0.481300424848946 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 250.64039 -14025.499 0 -13895.94 5.5392225 47829.686 55000 259.65499 -14026.424 0 -13892.205 -1452.4804 47883.68 Loop time of 9.32186 on 1 procs for 1000 steps with 4000 atoms Performance: 9.269 ns/day, 2.589 hours/ns, 107.275 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 | 9.1585 | 9.1585 | 9.1585 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030357 | 0.030357 | 0.030357 | 0.0 | 0.33 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11504 | 0.11504 | 0.11504 | 0.0 | 1.23 Other | | 0.01797 | | | 0.19 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: 412219 ave 412219 max 412219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412219 Ave neighs/atom = 103.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.408024013162, Press = -0.246301452727993 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 259.65499 -14026.424 0 -13892.205 -1452.4804 47883.68 56000 255.86878 -14028.032 0 -13895.771 -2083.5046 47896.777 Loop time of 9.30901 on 1 procs for 1000 steps with 4000 atoms Performance: 9.281 ns/day, 2.586 hours/ns, 107.423 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 | 9.1482 | 9.1482 | 9.1482 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030102 | 0.030102 | 0.030102 | 0.0 | 0.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11321 | 0.11321 | 0.11321 | 0.0 | 1.22 Other | | 0.01748 | | | 0.19 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: 411281 ave 411281 max 411281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411281 Ave neighs/atom = 102.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.428742791469, Press = 0.421723254326173 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 255.86878 -14028.032 0 -13895.771 -2083.5046 47896.777 57000 258.24503 -14023.77 0 -13890.28 -477.43959 47855.905 Loop time of 9.33156 on 1 procs for 1000 steps with 4000 atoms Performance: 9.259 ns/day, 2.592 hours/ns, 107.163 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 | 9.1688 | 9.1688 | 9.1688 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029956 | 0.029956 | 0.029956 | 0.0 | 0.32 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.11481 | 0.11481 | 0.11481 | 0.0 | 1.23 Other | | 0.01798 | | | 0.19 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: 411200 ave 411200 max 411200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411200 Ave neighs/atom = 102.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.442103475592, Press = 0.691597604503227 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 258.24503 -14023.77 0 -13890.28 -477.43959 47855.905 58000 249.42718 -14026.386 0 -13897.454 328.34759 47815.158 Loop time of 9.80457 on 1 procs for 1000 steps with 4000 atoms Performance: 8.812 ns/day, 2.723 hours/ns, 101.993 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6115 | 9.6115 | 9.6115 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031517 | 0.031517 | 0.031517 | 0.0 | 0.32 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12046 | 0.12046 | 0.12046 | 0.0 | 1.23 Other | | 0.04104 | | | 0.42 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: 411143 ave 411143 max 411143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411143 Ave neighs/atom = 102.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.454667000617, Press = 0.264481393387049 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 249.42718 -14026.386 0 -13897.454 328.34759 47815.158 59000 251.45816 -14024.488 0 -13894.506 871.02421 47802.551 Loop time of 10.3969 on 1 procs for 1000 steps with 4000 atoms Performance: 8.310 ns/day, 2.888 hours/ns, 96.182 timesteps/s 95.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.223 | 10.223 | 10.223 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032974 | 0.032974 | 0.032974 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12353 | 0.12353 | 0.12353 | 0.0 | 1.19 Other | | 0.01771 | | | 0.17 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: 412499 ave 412499 max 412499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412499 Ave neighs/atom = 103.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.459138508789, Press = -0.0613441578942785 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 251.45816 -14024.488 0 -13894.506 871.02421 47802.551 60000 248.97995 -14026.444 0 -13897.744 919.56681 47794.251 Loop time of 9.98293 on 1 procs for 1000 steps with 4000 atoms Performance: 8.655 ns/day, 2.773 hours/ns, 100.171 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.807 | 9.807 | 9.807 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032872 | 0.032872 | 0.032872 | 0.0 | 0.33 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12519 | 0.12519 | 0.12519 | 0.0 | 1.25 Other | | 0.01781 | | | 0.18 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: 411967 ave 411967 max 411967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411967 Ave neighs/atom = 102.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.422235655752, Press = -0.369535580386853 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 248.97995 -14026.444 0 -13897.744 919.56681 47794.251 61000 249.60406 -14022.774 0 -13893.751 30.573244 47839.06 Loop time of 11.3552 on 1 procs for 1000 steps with 4000 atoms Performance: 7.609 ns/day, 3.154 hours/ns, 88.065 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 | 11.178 | 11.178 | 11.178 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033924 | 0.033924 | 0.033924 | 0.0 | 0.30 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12496 | 0.12496 | 0.12496 | 0.0 | 1.10 Other | | 0.01805 | | | 0.16 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: 412406 ave 412406 max 412406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412406 Ave neighs/atom = 103.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.401659364122, Press = -0.71650326865588 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 249.60406 -14022.774 0 -13893.751 30.573244 47839.06 62000 250.86033 -14020.837 0 -13891.164 -1625.6195 47903.34 Loop time of 10.9139 on 1 procs for 1000 steps with 4000 atoms Performance: 7.917 ns/day, 3.032 hours/ns, 91.626 timesteps/s 92.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.736 | 10.736 | 10.736 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032315 | 0.032315 | 0.032315 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.1271 | 0.1271 | 0.1271 | 0.0 | 1.16 Other | | 0.01855 | | | 0.17 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: 411272 ave 411272 max 411272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411272 Ave neighs/atom = 102.818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.397546403461, Press = -0.830110335993051 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 250.86033 -14020.837 0 -13891.164 -1625.6195 47903.34 63000 248.35938 -14024.555 0 -13896.175 -1872.4916 47898.448 Loop time of 9.13042 on 1 procs for 1000 steps with 4000 atoms Performance: 9.463 ns/day, 2.536 hours/ns, 109.524 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 | 8.9722 | 8.9722 | 8.9722 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029386 | 0.029386 | 0.029386 | 0.0 | 0.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11167 | 0.11167 | 0.11167 | 0.0 | 1.22 Other | | 0.01711 | | | 0.19 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: 409676 ave 409676 max 409676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409676 Ave neighs/atom = 102.419 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.419419265518, Press = -0.136907771593254 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 248.35938 -14024.555 0 -13896.175 -1872.4916 47898.448 64000 255.92488 -14025.833 0 -13893.543 -788.42013 47857.846 Loop time of 9.50637 on 1 procs for 1000 steps with 4000 atoms Performance: 9.089 ns/day, 2.641 hours/ns, 105.193 timesteps/s 96.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3473 | 9.3473 | 9.3473 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029314 | 0.029314 | 0.029314 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11242 | 0.11242 | 0.11242 | 0.0 | 1.18 Other | | 0.01726 | | | 0.18 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: 410491 ave 410491 max 410491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410491 Ave neighs/atom = 102.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.421216150252, Press = 0.336757122698244 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 255.92488 -14025.833 0 -13893.543 -788.42013 47857.846 65000 257.64185 -14026.412 0 -13893.234 -154.67535 47834.499 Loop time of 9.1911 on 1 procs for 1000 steps with 4000 atoms Performance: 9.400 ns/day, 2.553 hours/ns, 108.801 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0305 | 9.0305 | 9.0305 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030136 | 0.030136 | 0.030136 | 0.0 | 0.33 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11325 | 0.11325 | 0.11325 | 0.0 | 1.23 Other | | 0.01717 | | | 0.19 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: 411328 ave 411328 max 411328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411328 Ave neighs/atom = 102.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.44931335541, Press = 0.275456589804064 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 257.64185 -14026.412 0 -13893.234 -154.67535 47834.499 66000 254.34245 -14027.301 0 -13895.828 304.44992 47814.944 Loop time of 9.27332 on 1 procs for 1000 steps with 4000 atoms Performance: 9.317 ns/day, 2.576 hours/ns, 107.836 timesteps/s 97.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0987 | 9.0987 | 9.0987 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029937 | 0.029937 | 0.029937 | 0.0 | 0.32 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12712 | 0.12712 | 0.12712 | 0.0 | 1.37 Other | | 0.01755 | | | 0.19 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: 411688 ave 411688 max 411688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411688 Ave neighs/atom = 102.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.448766093274, Press = -0.222847682679915 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 254.34245 -14027.301 0 -13895.828 304.44992 47814.944 67000 252.25638 -14023.123 0 -13892.729 53.759968 47837.048 Loop time of 9.25955 on 1 procs for 1000 steps with 4000 atoms Performance: 9.331 ns/day, 2.572 hours/ns, 107.997 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0975 | 9.0975 | 9.0975 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030564 | 0.030564 | 0.030564 | 0.0 | 0.33 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11362 | 0.11362 | 0.11362 | 0.0 | 1.23 Other | | 0.01784 | | | 0.19 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: 412062 ave 412062 max 412062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412062 Ave neighs/atom = 103.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.463194633231, Press = -0.557608593912744 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 252.25638 -14023.123 0 -13892.729 53.759968 47837.048 68000 258.42451 -14026.028 0 -13892.445 -933.68698 47862.639 Loop time of 10.2057 on 1 procs for 1000 steps with 4000 atoms Performance: 8.466 ns/day, 2.835 hours/ns, 97.984 timesteps/s 93.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.036 | 10.036 | 10.036 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031518 | 0.031518 | 0.031518 | 0.0 | 0.31 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11978 | 0.11978 | 0.11978 | 0.0 | 1.17 Other | | 0.01816 | | | 0.18 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: 411140 ave 411140 max 411140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411140 Ave neighs/atom = 102.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.469055620749, Press = -0.383776496864905 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 258.42451 -14026.028 0 -13892.445 -933.68698 47862.639 69000 252.33119 -14025.437 0 -13895.005 -1257.6995 47874.773 Loop time of 11.0214 on 1 procs for 1000 steps with 4000 atoms Performance: 7.839 ns/day, 3.061 hours/ns, 90.733 timesteps/s 97.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.829 | 10.829 | 10.829 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035305 | 0.035305 | 0.035305 | 0.0 | 0.32 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.1385 | 0.1385 | 0.1385 | 0.0 | 1.26 Other | | 0.019 | | | 0.17 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: 410891 ave 410891 max 410891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410891 Ave neighs/atom = 102.723 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.470468662637, Press = -0.145314356324755 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 252.33119 -14025.437 0 -13895.005 -1257.6995 47874.773 70000 255.34249 -14027.175 0 -13895.185 -1838.491 47889.653 Loop time of 10.8187 on 1 procs for 1000 steps with 4000 atoms Performance: 7.986 ns/day, 3.005 hours/ns, 92.432 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.624 | 10.624 | 10.624 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037457 | 0.037457 | 0.037457 | 0.0 | 0.35 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.13845 | 0.13845 | 0.13845 | 0.0 | 1.28 Other | | 0.01882 | | | 0.17 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: 411430 ave 411430 max 411430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411430 Ave neighs/atom = 102.858 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.472256895355, Press = 0.379130485005868 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 255.34249 -14027.175 0 -13895.185 -1838.491 47889.653 71000 248.35848 -14026.071 0 -13897.692 413.88135 47811.857 Loop time of 17.0476 on 1 procs for 1000 steps with 4000 atoms Performance: 5.068 ns/day, 4.735 hours/ns, 58.659 timesteps/s 59.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.742 | 16.742 | 16.742 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070863 | 0.070863 | 0.070863 | 0.0 | 0.42 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.21596 | 0.21596 | 0.21596 | 0.0 | 1.27 Other | | 0.01884 | | | 0.11 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: 410749 ave 410749 max 410749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410749 Ave neighs/atom = 102.687 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.444540766958, Press = 0.403131355094253 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 248.35848 -14026.071 0 -13897.692 413.88135 47811.857 72000 255.47292 -14025.411 0 -13893.354 401.05122 47817.859 Loop time of 16.4585 on 1 procs for 1000 steps with 4000 atoms Performance: 5.250 ns/day, 4.572 hours/ns, 60.759 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 | 16.148 | 16.148 | 16.148 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072001 | 0.072001 | 0.072001 | 0.0 | 0.44 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21076 | 0.21076 | 0.21076 | 0.0 | 1.28 Other | | 0.02772 | | | 0.17 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: 412072 ave 412072 max 412072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412072 Ave neighs/atom = 103.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.431807125668, Press = -0.0936967199957152 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 255.47292 -14025.411 0 -13893.354 401.05122 47817.859 73000 252.53602 -14025.653 0 -13895.114 741.04339 47804.549 Loop time of 15.2705 on 1 procs for 1000 steps with 4000 atoms Performance: 5.658 ns/day, 4.242 hours/ns, 65.486 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 | 14.939 | 14.939 | 14.939 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047705 | 0.047705 | 0.047705 | 0.0 | 0.31 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.25042 | 0.25042 | 0.25042 | 0.0 | 1.64 Other | | 0.03357 | | | 0.22 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: 412138 ave 412138 max 412138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412138 Ave neighs/atom = 103.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.433255839513, Press = -0.467081584959534 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 252.53602 -14025.653 0 -13895.114 741.04339 47804.549 74000 252.42203 -14024.527 0 -13894.047 54.520113 47833.194 Loop time of 17.722 on 1 procs for 1000 steps with 4000 atoms Performance: 4.875 ns/day, 4.923 hours/ns, 56.427 timesteps/s 55.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.422 | 17.422 | 17.422 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046197 | 0.046197 | 0.046197 | 0.0 | 0.26 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.23581 | 0.23581 | 0.23581 | 0.0 | 1.33 Other | | 0.01814 | | | 0.10 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: 411978 ave 411978 max 411978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411978 Ave neighs/atom = 102.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.458135252027, Press = -0.691372326688998 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 252.42203 -14024.527 0 -13894.047 54.520113 47833.194 75000 257.8502 -14024.1 0 -13890.814 -2148.0672 47913.626 Loop time of 13.9867 on 1 procs for 1000 steps with 4000 atoms Performance: 6.177 ns/day, 3.885 hours/ns, 71.496 timesteps/s 68.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.725 | 13.725 | 13.725 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073517 | 0.073517 | 0.073517 | 0.0 | 0.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16989 | 0.16989 | 0.16989 | 0.0 | 1.21 Other | | 0.01786 | | | 0.13 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: 411488 ave 411488 max 411488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411488 Ave neighs/atom = 102.872 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.457021986795, Press = -0.443934938800429 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 257.8502 -14024.1 0 -13890.814 -2148.0672 47913.626 76000 252.84094 -14025.747 0 -13895.05 -1084.701 47868.065 Loop time of 13.8235 on 1 procs for 1000 steps with 4000 atoms Performance: 6.250 ns/day, 3.840 hours/ns, 72.341 timesteps/s 67.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.579 | 13.579 | 13.579 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06251 | 0.06251 | 0.06251 | 0.0 | 0.45 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.14128 | 0.14128 | 0.14128 | 0.0 | 1.02 Other | | 0.04084 | | | 0.30 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: 410659 ave 410659 max 410659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410659 Ave neighs/atom = 102.665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.481595373141, Press = 0.12512835176651 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 252.84094 -14025.747 0 -13895.05 -1084.701 47868.065 77000 258.07605 -14026.664 0 -13893.262 -109.02512 47833.058 Loop time of 17.3268 on 1 procs for 1000 steps with 4000 atoms Performance: 4.986 ns/day, 4.813 hours/ns, 57.714 timesteps/s 57.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.024 | 17.024 | 17.024 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033448 | 0.033448 | 0.033448 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21057 | 0.21057 | 0.21057 | 0.0 | 1.22 Other | | 0.05881 | | | 0.34 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: 411167 ave 411167 max 411167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411167 Ave neighs/atom = 102.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.481287538289, Press = 0.272969794242735 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 258.07605 -14026.664 0 -13893.262 -109.02512 47833.058 78000 247.95762 -14028.656 0 -13900.484 470.24154 47800.379 Loop time of 16.7619 on 1 procs for 1000 steps with 4000 atoms Performance: 5.155 ns/day, 4.656 hours/ns, 59.659 timesteps/s 60.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.477 | 16.477 | 16.477 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062892 | 0.062892 | 0.062892 | 0.0 | 0.38 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.2035 | 0.2035 | 0.2035 | 0.0 | 1.21 Other | | 0.01865 | | | 0.11 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: 412462 ave 412462 max 412462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412462 Ave neighs/atom = 103.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.458310120867, Press = 0.126122702903983 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 247.95762 -14028.656 0 -13900.484 470.24154 47800.379 79000 255.82798 -14026.734 0 -13894.494 877.40097 47795.755 Loop time of 14.7481 on 1 procs for 1000 steps with 4000 atoms Performance: 5.858 ns/day, 4.097 hours/ns, 67.805 timesteps/s 70.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.503 | 14.503 | 14.503 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063385 | 0.063385 | 0.063385 | 0.0 | 0.43 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1626 | 0.1626 | 0.1626 | 0.0 | 1.10 Other | | 0.01878 | | | 0.13 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: 412314 ave 412314 max 412314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412314 Ave neighs/atom = 103.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.439409419116, Press = -0.168117425369012 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 255.82798 -14026.734 0 -13894.494 877.40097 47795.755 80000 248.97155 -14024.404 0 -13895.707 1363.1182 47784.136 Loop time of 15.306 on 1 procs for 1000 steps with 4000 atoms Performance: 5.645 ns/day, 4.252 hours/ns, 65.334 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 | 15.04 | 15.04 | 15.04 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045844 | 0.045844 | 0.045844 | 0.0 | 0.30 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.20231 | 0.20231 | 0.20231 | 0.0 | 1.32 Other | | 0.01799 | | | 0.12 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: 411995 ave 411995 max 411995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411995 Ave neighs/atom = 102.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.433473396451, Press = -0.742692472814023 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 248.97155 -14024.404 0 -13895.707 1363.1182 47784.136 81000 251.83804 -14025.735 0 -13895.557 -798.76721 47859.278 Loop time of 15.6848 on 1 procs for 1000 steps with 4000 atoms Performance: 5.509 ns/day, 4.357 hours/ns, 63.756 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 | 15.402 | 15.402 | 15.402 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058897 | 0.058897 | 0.058897 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20173 | 0.20173 | 0.20173 | 0.0 | 1.29 Other | | 0.02235 | | | 0.14 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: 412265 ave 412265 max 412265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412265 Ave neighs/atom = 103.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.433260459501, Press = -0.937965953772137 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 251.83804 -14025.735 0 -13895.557 -798.76721 47859.278 82000 249.85788 -14027.065 0 -13897.911 -1233.8231 47866.687 Loop time of 17.8034 on 1 procs for 1000 steps with 4000 atoms Performance: 4.853 ns/day, 4.945 hours/ns, 56.169 timesteps/s 55.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.525 | 17.525 | 17.525 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064135 | 0.064135 | 0.064135 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19632 | 0.19632 | 0.19632 | 0.0 | 1.10 Other | | 0.01802 | | | 0.10 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: 411596 ave 411596 max 411596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411596 Ave neighs/atom = 102.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.407472325976, Press = -0.397174032276656 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 249.85788 -14027.065 0 -13897.911 -1233.8231 47866.687 83000 247.46099 -14025.679 0 -13897.764 -709.45761 47852.775 Loop time of 11.9778 on 1 procs for 1000 steps with 4000 atoms Performance: 7.213 ns/day, 3.327 hours/ns, 83.488 timesteps/s 79.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.804 | 11.804 | 11.804 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038921 | 0.038921 | 0.038921 | 0.0 | 0.32 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11695 | 0.11695 | 0.11695 | 0.0 | 0.98 Other | | 0.01797 | | | 0.15 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: 411595 ave 411595 max 411595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411595 Ave neighs/atom = 102.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.408252183395, Press = -0.0264948059946716 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 247.46099 -14025.679 0 -13897.764 -709.45761 47852.775 84000 254.42373 -14022.698 0 -13891.183 -288.83691 47852.868 Loop time of 14.0226 on 1 procs for 1000 steps with 4000 atoms Performance: 6.161 ns/day, 3.895 hours/ns, 71.314 timesteps/s 67.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.806 | 13.806 | 13.806 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043818 | 0.043818 | 0.043818 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.15506 | 0.15506 | 0.15506 | 0.0 | 1.11 Other | | 0.01781 | | | 0.13 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: 411783 ave 411783 max 411783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411783 Ave neighs/atom = 102.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.405428822768, Press = 0.41748120858108 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 254.42373 -14022.698 0 -13891.183 -288.83691 47852.868 85000 253.931 -14028.443 0 -13897.183 289.51246 47809.515 Loop time of 14.2453 on 1 procs for 1000 steps with 4000 atoms Performance: 6.065 ns/day, 3.957 hours/ns, 70.198 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 | 14.012 | 14.012 | 14.012 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044589 | 0.044589 | 0.044589 | 0.0 | 0.31 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.16982 | 0.16982 | 0.16982 | 0.0 | 1.19 Other | | 0.01844 | | | 0.13 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: 410725 ave 410725 max 410725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410725 Ave neighs/atom = 102.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.408724253597, Press = 0.436824356914131 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 253.931 -14028.443 0 -13897.183 289.51246 47809.515 86000 256.83398 -14026.312 0 -13893.552 1815.9644 47764.058 Loop time of 14.8729 on 1 procs for 1000 steps with 4000 atoms Performance: 5.809 ns/day, 4.131 hours/ns, 67.236 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 | 14.63 | 14.63 | 14.63 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04846 | 0.04846 | 0.04846 | 0.0 | 0.33 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.16076 | 0.16076 | 0.16076 | 0.0 | 1.08 Other | | 0.03394 | | | 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: 411907 ave 411907 max 411907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411907 Ave neighs/atom = 102.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.39920919358, Press = 0.30263288746684 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 256.83398 -14026.312 0 -13893.552 1815.9644 47764.058 87000 245.78802 -14026.584 0 -13899.534 1714.5454 47762.859 Loop time of 12.5178 on 1 procs for 1000 steps with 4000 atoms Performance: 6.902 ns/day, 3.477 hours/ns, 79.886 timesteps/s 77.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.327 | 12.327 | 12.327 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032286 | 0.032286 | 0.032286 | 0.0 | 0.26 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.14048 | 0.14048 | 0.14048 | 0.0 | 1.12 Other | | 0.01812 | | | 0.14 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: 412740 ave 412740 max 412740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412740 Ave neighs/atom = 103.185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.38548429023, Press = -0.254338480914684 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 245.78802 -14026.584 0 -13899.534 1714.5454 47762.859 88000 255.74986 -14026.452 0 -13894.252 127.80305 47822.338 Loop time of 12.2896 on 1 procs for 1000 steps with 4000 atoms Performance: 7.030 ns/day, 3.414 hours/ns, 81.370 timesteps/s 83.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.095 | 12.095 | 12.095 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033998 | 0.033998 | 0.033998 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14226 | 0.14226 | 0.14226 | 0.0 | 1.16 Other | | 0.0187 | | | 0.15 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: 412854 ave 412854 max 412854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412854 Ave neighs/atom = 103.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.39005363308, Press = -0.326697400880054 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 255.74986 -14026.452 0 -13894.252 127.80305 47822.338 89000 248.57395 -14025.888 0 -13897.397 -312.84484 47839.055 Loop time of 11.1551 on 1 procs for 1000 steps with 4000 atoms Performance: 7.745 ns/day, 3.099 hours/ns, 89.645 timesteps/s 85.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.915 | 10.915 | 10.915 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047587 | 0.047587 | 0.047587 | 0.0 | 0.43 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.17472 | 0.17472 | 0.17472 | 0.0 | 1.57 Other | | 0.01788 | | | 0.16 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: 412157 ave 412157 max 412157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412157 Ave neighs/atom = 103.039 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.397625994009, Press = -0.196591164025414 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 248.57395 -14025.888 0 -13897.397 -312.84484 47839.055 90000 250.10596 -14024.957 0 -13895.674 -362.52757 47845.342 Loop time of 11.369 on 1 procs for 1000 steps with 4000 atoms Performance: 7.600 ns/day, 3.158 hours/ns, 87.959 timesteps/s 82.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.17 | 11.17 | 11.17 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031259 | 0.031259 | 0.031259 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15006 | 0.15006 | 0.15006 | 0.0 | 1.32 Other | | 0.01777 | | | 0.16 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: 411545 ave 411545 max 411545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411545 Ave neighs/atom = 102.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.39788167989, Press = -0.181773554334497 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 250.10596 -14024.957 0 -13895.674 -362.52757 47845.342 91000 257.17738 -14026.685 0 -13893.747 -495.1061 47845.414 Loop time of 13.1481 on 1 procs for 1000 steps with 4000 atoms Performance: 6.571 ns/day, 3.652 hours/ns, 76.057 timesteps/s 75.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.928 | 12.928 | 12.928 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049648 | 0.049648 | 0.049648 | 0.0 | 0.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15118 | 0.15118 | 0.15118 | 0.0 | 1.15 Other | | 0.01902 | | | 0.14 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: 411388 ave 411388 max 411388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411388 Ave neighs/atom = 102.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.376797743354, Press = -0.158760893665236 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 257.17738 -14026.685 0 -13893.747 -495.1061 47845.414 92000 252.95691 -14028.367 0 -13897.611 -785.31313 47847.133 Loop time of 12.8768 on 1 procs for 1000 steps with 4000 atoms Performance: 6.710 ns/day, 3.577 hours/ns, 77.659 timesteps/s 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 | 12.663 | 12.663 | 12.663 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050274 | 0.050274 | 0.050274 | 0.0 | 0.39 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14482 | 0.14482 | 0.14482 | 0.0 | 1.12 Other | | 0.019 | | | 0.15 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: 411494 ave 411494 max 411494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411494 Ave neighs/atom = 102.874 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.368899055201, Press = 0.134610898627931 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 252.95691 -14028.367 0 -13897.611 -785.31313 47847.133 93000 253.27697 -14024.912 0 -13893.99 462.99721 47815.298 Loop time of 11.8078 on 1 procs for 1000 steps with 4000 atoms Performance: 7.317 ns/day, 3.280 hours/ns, 84.690 timesteps/s 84.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.584 | 11.584 | 11.584 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059855 | 0.059855 | 0.059855 | 0.0 | 0.51 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14166 | 0.14166 | 0.14166 | 0.0 | 1.20 Other | | 0.02248 | | | 0.19 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: 411533 ave 411533 max 411533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411533 Ave neighs/atom = 102.883 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.358604263864, Press = 0.393059503282075 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 253.27697 -14024.912 0 -13893.99 462.99721 47815.298 94000 251.92385 -14025.525 0 -13895.303 2060.024 47755.816 Loop time of 11.9081 on 1 procs for 1000 steps with 4000 atoms Performance: 7.256 ns/day, 3.308 hours/ns, 83.977 timesteps/s 86.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.679 | 11.679 | 11.679 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050745 | 0.050745 | 0.050745 | 0.0 | 0.43 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15904 | 0.15904 | 0.15904 | 0.0 | 1.34 Other | | 0.01943 | | | 0.16 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: 411883 ave 411883 max 411883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411883 Ave neighs/atom = 102.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.368270688333, Press = 0.138057632341032 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 251.92385 -14025.525 0 -13895.303 2060.024 47755.816 95000 257.92685 -14026.585 0 -13893.26 827.8561 47799.734 Loop time of 10.7412 on 1 procs for 1000 steps with 4000 atoms Performance: 8.044 ns/day, 2.984 hours/ns, 93.099 timesteps/s 98.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.549 | 10.549 | 10.549 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034984 | 0.034984 | 0.034984 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13676 | 0.13676 | 0.13676 | 0.0 | 1.27 Other | | 0.02008 | | | 0.19 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: 413084 ave 413084 max 413084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413084 Ave neighs/atom = 103.271 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.375352390397, Press = -0.259608747566575 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 257.92685 -14026.585 0 -13893.26 827.8561 47799.734 96000 256.72642 -14028.478 0 -13895.773 -268.29837 47831.533 Loop time of 11.5521 on 1 procs for 1000 steps with 4000 atoms Performance: 7.479 ns/day, 3.209 hours/ns, 86.565 timesteps/s 92.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.346 | 11.346 | 11.346 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051209 | 0.051209 | 0.051209 | 0.0 | 0.44 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13576 | 0.13576 | 0.13576 | 0.0 | 1.18 Other | | 0.01948 | | | 0.17 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: 412553 ave 412553 max 412553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412553 Ave neighs/atom = 103.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.382209746325, Press = -0.411090163479728 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 256.72642 -14028.478 0 -13895.773 -268.29837 47831.533 97000 254.59318 -14026.964 0 -13895.362 -223.58858 47834.848 Loop time of 10.2887 on 1 procs for 1000 steps with 4000 atoms Performance: 8.398 ns/day, 2.858 hours/ns, 97.194 timesteps/s 96.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.098 | 10.098 | 10.098 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032792 | 0.032792 | 0.032792 | 0.0 | 0.32 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13804 | 0.13804 | 0.13804 | 0.0 | 1.34 Other | | 0.01944 | | | 0.19 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: 412116 ave 412116 max 412116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412116 Ave neighs/atom = 103.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.370748858368, Press = -0.119865945495191 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 254.59318 -14026.964 0 -13895.362 -223.58858 47834.848 98000 253.33042 -14027.373 0 -13896.423 -794.89477 47852.462 Loop time of 11.8658 on 1 procs for 1000 steps with 4000 atoms Performance: 7.281 ns/day, 3.296 hours/ns, 84.276 timesteps/s 81.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.671 | 11.671 | 11.671 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044163 | 0.044163 | 0.044163 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1326 | 0.1326 | 0.1326 | 0.0 | 1.12 Other | | 0.01821 | | | 0.15 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: 411563 ave 411563 max 411563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411563 Ave neighs/atom = 102.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.382378907922, Press = -0.107289131088902 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 253.33042 -14027.373 0 -13896.423 -794.89477 47852.462 99000 253.43819 -14024.713 0 -13893.708 -486.68964 47852.331 Loop time of 11.0543 on 1 procs for 1000 steps with 4000 atoms Performance: 7.816 ns/day, 3.071 hours/ns, 90.462 timesteps/s 85.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.888 | 10.888 | 10.888 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031003 | 0.031003 | 0.031003 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.117 | 0.117 | 0.117 | 0.0 | 1.06 Other | | 0.01825 | | | 0.17 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: 411684 ave 411684 max 411684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411684 Ave neighs/atom = 102.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.375683988754, Press = -0.0130605706966981 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 253.43819 -14024.713 0 -13893.708 -486.68964 47852.331 100000 258.11321 -14023.991 0 -13890.57 -985.03873 47873.711 Loop time of 11.3556 on 1 procs for 1000 steps with 4000 atoms Performance: 7.609 ns/day, 3.154 hours/ns, 88.062 timesteps/s 86.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.153 | 11.153 | 11.153 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032459 | 0.032459 | 0.032459 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13978 | 0.13978 | 0.13978 | 0.0 | 1.23 Other | | 0.03076 | | | 0.27 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: 411507 ave 411507 max 411507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411507 Ave neighs/atom = 102.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.380137527176, Press = 0.254911836442239 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 258.11321 -14023.991 0 -13890.57 -985.03873 47873.711 101000 253.95985 -14027.222 0 -13895.947 211.01634 47817.115 Loop time of 9.24968 on 1 procs for 1000 steps with 4000 atoms Performance: 9.341 ns/day, 2.569 hours/ns, 108.112 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0883 | 9.0883 | 9.0883 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030342 | 0.030342 | 0.030342 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11297 | 0.11297 | 0.11297 | 0.0 | 1.22 Other | | 0.01802 | | | 0.19 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: 410965 ave 410965 max 410965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410965 Ave neighs/atom = 102.741 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.388704427097, Press = 0.691547366637215 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 253.95985 -14027.222 0 -13895.947 211.01634 47817.115 102000 249.24225 -14027.451 0 -13898.615 1566.9976 47766.65 Loop time of 9.51576 on 1 procs for 1000 steps with 4000 atoms Performance: 9.080 ns/day, 2.643 hours/ns, 105.089 timesteps/s 96.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3552 | 9.3552 | 9.3552 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030187 | 0.030187 | 0.030187 | 0.0 | 0.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11239 | 0.11239 | 0.11239 | 0.0 | 1.18 Other | | 0.01793 | | | 0.19 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: 411901 ave 411901 max 411901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411901 Ave neighs/atom = 102.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.389926676802, Press = 0.243311893199143 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 249.24225 -14027.451 0 -13898.615 1566.9976 47766.65 103000 251.49449 -14025.618 0 -13895.618 1064.72 47793.796 Loop time of 11.3006 on 1 procs for 1000 steps with 4000 atoms Performance: 7.646 ns/day, 3.139 hours/ns, 88.491 timesteps/s 82.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.111 | 11.111 | 11.111 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042845 | 0.042845 | 0.042845 | 0.0 | 0.38 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12895 | 0.12895 | 0.12895 | 0.0 | 1.14 Other | | 0.01787 | | | 0.16 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: 413245 ave 413245 max 413245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413245 Ave neighs/atom = 103.311 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.371375606344, Press = -0.0997119829731463 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 251.49449 -14025.618 0 -13895.618 1064.72 47793.796 104000 249.94788 -14027.66 0 -13898.46 533.75405 47803.189 Loop time of 10.1744 on 1 procs for 1000 steps with 4000 atoms Performance: 8.492 ns/day, 2.826 hours/ns, 98.285 timesteps/s 90.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9989 | 9.9989 | 9.9989 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030479 | 0.030479 | 0.030479 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12756 | 0.12756 | 0.12756 | 0.0 | 1.25 Other | | 0.01745 | | | 0.17 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: 412394 ave 412394 max 412394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412394 Ave neighs/atom = 103.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.374861763148, Press = -0.177026005570135 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 249.94788 -14027.66 0 -13898.46 533.75405 47803.189 105000 251.98727 -14024.073 0 -13893.818 -111.03812 47839.735 Loop time of 10.2446 on 1 procs for 1000 steps with 4000 atoms Performance: 8.434 ns/day, 2.846 hours/ns, 97.613 timesteps/s 89.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.083 | 10.083 | 10.083 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029911 | 0.029911 | 0.029911 | 0.0 | 0.29 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11413 | 0.11413 | 0.11413 | 0.0 | 1.11 Other | | 0.01797 | | | 0.18 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: 412392 ave 412392 max 412392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412392 Ave neighs/atom = 103.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.362459028048, Press = -0.1568224959407 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 251.98727 -14024.073 0 -13893.818 -111.03812 47839.735 106000 254.29801 -14026.454 0 -13895.005 329.06756 47815.471 Loop time of 9.98705 on 1 procs for 1000 steps with 4000 atoms Performance: 8.651 ns/day, 2.774 hours/ns, 100.130 timesteps/s 93.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8216 | 9.8216 | 9.8216 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031231 | 0.031231 | 0.031231 | 0.0 | 0.31 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11618 | 0.11618 | 0.11618 | 0.0 | 1.16 Other | | 0.01799 | | | 0.18 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: 411509 ave 411509 max 411509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411509 Ave neighs/atom = 102.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.365211754256, Press = -0.00988315045553888 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 254.29801 -14026.454 0 -13895.005 329.06756 47815.471 107000 248.98256 -14024.831 0 -13896.13 549.14993 47813.965 Loop time of 10.0455 on 1 procs for 1000 steps with 4000 atoms Performance: 8.601 ns/day, 2.790 hours/ns, 99.547 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 | 9.8686 | 9.8686 | 9.8686 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032506 | 0.032506 | 0.032506 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12625 | 0.12625 | 0.12625 | 0.0 | 1.26 Other | | 0.0182 | | | 0.18 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: 412088 ave 412088 max 412088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412088 Ave neighs/atom = 103.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.352079836446, Press = -0.161418522982066 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 248.98256 -14024.831 0 -13896.13 549.14993 47813.965 108000 256.70593 -14028.38 0 -13895.685 -481.64549 47838.617 Loop time of 10.0431 on 1 procs for 1000 steps with 4000 atoms Performance: 8.603 ns/day, 2.790 hours/ns, 99.571 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 | 9.8604 | 9.8604 | 9.8604 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040708 | 0.040708 | 0.040708 | 0.0 | 0.41 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12385 | 0.12385 | 0.12385 | 0.0 | 1.23 Other | | 0.01811 | | | 0.18 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: 412253 ave 412253 max 412253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412253 Ave neighs/atom = 103.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.350075174576, Press = -0.287607926593574 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 256.70593 -14028.38 0 -13895.685 -481.64549 47838.617 109000 252.83016 -14023.781 0 -13893.09 -1246.8294 47882.1 Loop time of 11.6866 on 1 procs for 1000 steps with 4000 atoms Performance: 7.393 ns/day, 3.246 hours/ns, 85.568 timesteps/s 85.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.465 | 11.465 | 11.465 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033257 | 0.033257 | 0.033257 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17057 | 0.17057 | 0.17057 | 0.0 | 1.46 Other | | 0.01823 | | | 0.16 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: 411694 ave 411694 max 411694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411694 Ave neighs/atom = 102.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.333464292822, Press = -0.366341754830085 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 252.83016 -14023.781 0 -13893.09 -1246.8294 47882.1 110000 249.092 -14026.245 0 -13897.487 -2302.0653 47909.943 Loop time of 10.1154 on 1 procs for 1000 steps with 4000 atoms Performance: 8.541 ns/day, 2.810 hours/ns, 98.859 timesteps/s 91.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9153 | 9.9153 | 9.9153 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030214 | 0.030214 | 0.030214 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15205 | 0.15205 | 0.15205 | 0.0 | 1.50 Other | | 0.01786 | | | 0.18 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: 411015 ave 411015 max 411015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411015 Ave neighs/atom = 102.754 Neighbor list builds = 0 Dangerous builds = 0 47829.5244439392 ALL DONE Total wall time: 0:25:15 3799797221413 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 313.51694 -13990.18 0 -13828.12 -278.99202 47994.719 111000 303.05468 -13992.081 0 -13835.428 -176.59195 47978.596 Loop time of 9.09832 on 1 procs for 1000 steps with 4000 atoms Performance: 9.496 ns/day, 2.527 hours/ns, 109.910 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 | 8.9394 | 8.9394 | 8.9394 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029491 | 0.029491 | 0.029491 | 0.0 | 0.32 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11215 | 0.11215 | 0.11215 | 0.0 | 1.23 Other | | 0.01729 | | | 0.19 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: 407427 ave 407427 max 407427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407427 Ave neighs/atom = 101.857 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.892962586565, Press = -0.38438653215205 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 303.05468 -13992.081 0 -13835.428 -176.59195 47978.596 112000 317.40316 -13991.319 0 -13827.25 466.52324 47963.825 Loop time of 9.72432 on 1 procs for 1000 steps with 4000 atoms Performance: 8.885 ns/day, 2.701 hours/ns, 102.835 timesteps/s 94.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5468 | 9.5468 | 9.5468 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030057 | 0.030057 | 0.030057 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12983 | 0.12983 | 0.12983 | 0.0 | 1.34 Other | | 0.01762 | | | 0.18 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: 407584 ave 407584 max 407584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407584 Ave neighs/atom = 101.896 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.907875377769, Press = -0.34788197577658 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 317.40316 -13991.319 0 -13827.25 466.52324 47963.825 113000 314.49669 -13993.727 0 -13831.16 161.17182 47965.393 Loop time of 9.49292 on 1 procs for 1000 steps with 4000 atoms Performance: 9.102 ns/day, 2.637 hours/ns, 105.342 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 | 9.325 | 9.325 | 9.325 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030869 | 0.030869 | 0.030869 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11917 | 0.11917 | 0.11917 | 0.0 | 1.26 Other | | 0.01792 | | | 0.19 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: 407271 ave 407271 max 407271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407271 Ave neighs/atom = 101.818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.918809156958, Press = -0.110505762106413 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 314.49669 -13993.727 0 -13831.16 161.17182 47965.393 114000 313.50154 -13994.197 0 -13832.145 -222.04438 47973.747 Loop time of 9.12364 on 1 procs for 1000 steps with 4000 atoms Performance: 9.470 ns/day, 2.534 hours/ns, 109.605 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9625 | 8.9625 | 8.9625 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029748 | 0.029748 | 0.029748 | 0.0 | 0.33 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.1139 | 0.1139 | 0.1139 | 0.0 | 1.25 Other | | 0.01745 | | | 0.19 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: 407434 ave 407434 max 407434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407434 Ave neighs/atom = 101.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.927139016538, Press = -0.289946546288212 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 313.50154 -13994.197 0 -13832.145 -222.04438 47973.747 115000 322.70702 -13991.575 0 -13824.764 -423.08773 47999.38 Loop time of 9.87402 on 1 procs for 1000 steps with 4000 atoms Performance: 8.750 ns/day, 2.743 hours/ns, 101.276 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 | 9.6994 | 9.6994 | 9.6994 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031748 | 0.031748 | 0.031748 | 0.0 | 0.32 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.1242 | 0.1242 | 0.1242 | 0.0 | 1.26 Other | | 0.0186 | | | 0.19 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: 406906 ave 406906 max 406906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406906 Ave neighs/atom = 101.727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.93467243234, Press = -0.281566560966295 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 322.70702 -13991.575 0 -13824.764 -423.08773 47999.38 116000 313.36758 -13994.747 0 -13832.764 -102.05078 47970.268 Loop time of 10.414 on 1 procs for 1000 steps with 4000 atoms Performance: 8.297 ns/day, 2.893 hours/ns, 96.025 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 | 10.228 | 10.228 | 10.228 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03382 | 0.03382 | 0.03382 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13382 | 0.13382 | 0.13382 | 0.0 | 1.28 Other | | 0.01813 | | | 0.17 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: 407092 ave 407092 max 407092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407092 Ave neighs/atom = 101.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.955869820766, Press = -0.346588613505356 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 313.36758 -13994.747 0 -13832.764 -102.05078 47970.268 117000 322.43848 -13993.339 0 -13826.667 61.884653 47975.418 Loop time of 10.0591 on 1 procs for 1000 steps with 4000 atoms Performance: 8.589 ns/day, 2.794 hours/ns, 99.413 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8815 | 9.8815 | 9.8815 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032266 | 0.032266 | 0.032266 | 0.0 | 0.32 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.12758 | 0.12758 | 0.12758 | 0.0 | 1.27 Other | | 0.01771 | | | 0.18 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: 407629 ave 407629 max 407629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407629 Ave neighs/atom = 101.907 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.967038893735, Press = -0.2193293448314 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 322.43848 -13993.339 0 -13826.667 61.884653 47975.418 118000 313.82185 -13995.614 0 -13833.396 211.63262 47957.716 Loop time of 10.3262 on 1 procs for 1000 steps with 4000 atoms Performance: 8.367 ns/day, 2.868 hours/ns, 96.841 timesteps/s 90.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.145 | 10.145 | 10.145 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030121 | 0.030121 | 0.030121 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13322 | 0.13322 | 0.13322 | 0.0 | 1.29 Other | | 0.01737 | | | 0.17 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: 406988 ave 406988 max 406988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406988 Ave neighs/atom = 101.747 Neighbor list builds = 0 Dangerous builds = 0 47972.5528307754 ALL DONE Total wall time: 0:26:15