LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.22968 4.22968 4.22968 Created orthogonal box = (0 0 0) to (42.2968 42.2968 42.2968) 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 = 12.9 ghost atom cutoff = 12.9 binsize = 6.45, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -103.16402 0 48.368538 2138.9582 75669.836 1000 292.36289 -20.594486 0 130.5312 4379.6178 112017.13 Loop time of 138.885 on 1 procs for 1000 steps with 4000 atoms Performance: 0.622 ns/day, 38.579 hours/ns, 7.200 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 | 137.17 | 137.17 | 137.17 | 0.0 | 98.77 Neigh | 1.2363 | 1.2363 | 1.2363 | 0.0 | 0.89 Comm | 0.12226 | 0.12226 | 0.12226 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32606 | 0.32606 | 0.32606 | 0.0 | 0.23 Other | | 0.02966 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10563 ave 10563 max 10563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 821113 ave 821113 max 821113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 821113 Ave neighs/atom = 205.278 Neighbor list builds = 19 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) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 292.36289 -20.594486 0 130.5312 4379.6178 112017.13 2000 292.67081 -21.390207 0 129.89465 2171.7469 152260.59 Loop time of 97.0929 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.970 hours/ns, 10.299 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 | 95.511 | 95.511 | 95.511 | 0.0 | 98.37 Neigh | 1.0091 | 1.0091 | 1.0091 | 0.0 | 1.04 Comm | 0.15148 | 0.15148 | 0.15148 | 0.0 | 0.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35961 | 0.35961 | 0.35961 | 0.0 | 0.37 Other | | 0.06158 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9115 ave 9115 max 9115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 592108 ave 592108 max 592108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592108 Ave neighs/atom = 148.027 Neighbor list builds = 21 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) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 292.67081 -21.390207 0 129.89465 2171.7469 152260.59 3000 292.0942 -18.040037 0 132.94676 1374.1525 195817.33 Loop time of 64.0939 on 1 procs for 1000 steps with 4000 atoms Performance: 1.348 ns/day, 17.804 hours/ns, 15.602 timesteps/s 51.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.846 | 62.846 | 62.846 | 0.0 | 98.05 Neigh | 0.7475 | 0.7475 | 0.7475 | 0.0 | 1.17 Comm | 0.1352 | 0.1352 | 0.1352 | 0.0 | 0.21 Output | 0.013078 | 0.013078 | 0.013078 | 0.0 | 0.02 Modify | 0.29228 | 0.29228 | 0.29228 | 0.0 | 0.46 Other | | 0.06022 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162 ave 8162 max 8162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 458230 ave 458230 max 458230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458230 Ave neighs/atom = 114.558 Neighbor list builds = 20 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) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 292.0942 -18.040037 0 132.94676 1374.1525 195817.33 4000 291.61319 -15.223602 0 135.51456 968.13927 244885.87 Loop time of 47.0408 on 1 procs for 1000 steps with 4000 atoms Performance: 1.837 ns/day, 13.067 hours/ns, 21.258 timesteps/s 53.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.013 | 46.013 | 46.013 | 0.0 | 97.82 Neigh | 0.55754 | 0.55754 | 0.55754 | 0.0 | 1.19 Comm | 0.14445 | 0.14445 | 0.14445 | 0.0 | 0.31 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.2823 | 0.2823 | 0.2823 | 0.0 | 0.60 Other | | 0.04298 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 359809 ave 359809 max 359809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359809 Ave neighs/atom = 89.9523 Neighbor list builds = 20 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) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 291.61319 -15.223602 0 135.51456 968.13927 244885.87 5000 293.52573 -12.137562 0 139.58921 734.49419 301492.43 Loop time of 36.8424 on 1 procs for 1000 steps with 4000 atoms Performance: 2.345 ns/day, 10.234 hours/ns, 27.143 timesteps/s 57.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.015 | 36.015 | 36.015 | 0.0 | 97.75 Neigh | 0.47669 | 0.47669 | 0.47669 | 0.0 | 1.29 Comm | 0.067531 | 0.067531 | 0.067531 | 0.0 | 0.18 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.25735 | 0.25735 | 0.25735 | 0.0 | 0.70 Other | | 0.02613 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6704 ave 6704 max 6704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 287225 ave 287225 max 287225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287225 Ave neighs/atom = 71.8063 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 294.476144443334, Press = 742.407816852924 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 293.52573 -12.137562 0 139.58921 734.49419 301492.43 6000 291.48018 -9.8924323 0 140.77697 564.07882 367367.42 Loop time of 30.764 on 1 procs for 1000 steps with 4000 atoms Performance: 2.808 ns/day, 8.546 hours/ns, 32.506 timesteps/s 55.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.944 | 29.944 | 29.944 | 0.0 | 97.33 Neigh | 0.45304 | 0.45304 | 0.45304 | 0.0 | 1.47 Comm | 0.060132 | 0.060132 | 0.060132 | 0.0 | 0.20 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.26845 | 0.26845 | 0.26845 | 0.0 | 0.87 Other | | 0.03877 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6167 ave 6167 max 6167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 232173 ave 232173 max 232173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232173 Ave neighs/atom = 58.0433 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 293.360337391048, Press = 646.668200134363 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 291.48018 -9.8924323 0 140.77697 564.07882 367367.42 7000 293.78718 -8.8540429 0 143.00787 438.05374 443899.82 Loop time of 28.0376 on 1 procs for 1000 steps with 4000 atoms Performance: 3.082 ns/day, 7.788 hours/ns, 35.666 timesteps/s 51.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.24 | 27.24 | 27.24 | 0.0 | 97.16 Neigh | 0.38058 | 0.38058 | 0.38058 | 0.0 | 1.36 Comm | 0.086845 | 0.086845 | 0.086845 | 0.0 | 0.31 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.26497 | 0.26497 | 0.26497 | 0.0 | 0.95 Other | | 0.06512 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5615 ave 5615 max 5615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191916 ave 191916 max 191916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191916 Ave neighs/atom = 47.979 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 293.120776991539, Press = 573.845867675169 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 293.78718 -8.8540429 0 143.00787 438.05374 443899.82 8000 293.75853 -7.4269247 0 144.42019 349.95846 533558.66 Loop time of 19.63 on 1 procs for 1000 steps with 4000 atoms Performance: 4.401 ns/day, 5.453 hours/ns, 50.943 timesteps/s 59.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.015 | 19.015 | 19.015 | 0.0 | 96.87 Neigh | 0.27592 | 0.27592 | 0.27592 | 0.0 | 1.41 Comm | 0.079796 | 0.079796 | 0.079796 | 0.0 | 0.41 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19261 | 0.19261 | 0.19261 | 0.0 | 0.98 Other | | 0.06624 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5172 ave 5172 max 5172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158889 ave 158889 max 158889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158889 Ave neighs/atom = 39.7223 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 293.188294811297, Press = 515.982748558865 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.72 | 10.72 | 10.72 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 293.75853 -7.4269247 0 144.42019 349.95846 533558.66 9000 293.61372 -6.3389208 0 145.43333 284.44171 638117.25 Loop time of 15.159 on 1 procs for 1000 steps with 4000 atoms Performance: 5.700 ns/day, 4.211 hours/ns, 65.967 timesteps/s 65.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.685 | 14.685 | 14.685 | 0.0 | 96.88 Neigh | 0.22896 | 0.22896 | 0.22896 | 0.0 | 1.51 Comm | 0.063748 | 0.063748 | 0.063748 | 0.0 | 0.42 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15841 | 0.15841 | 0.15841 | 0.0 | 1.04 Other | | 0.02253 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4887 ave 4887 max 4887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132476 ave 132476 max 132476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132476 Ave neighs/atom = 33.119 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 293.145384503603, Press = 467.428443297149 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.72 | 10.72 | 10.72 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 293.61372 -6.3389208 0 145.43333 284.44171 638117.25 10000 292.89321 -5.8379227 0 145.5619 225.58117 761069.03 Loop time of 13.1568 on 1 procs for 1000 steps with 4000 atoms Performance: 6.567 ns/day, 3.655 hours/ns, 76.006 timesteps/s 62.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.662 | 12.662 | 12.662 | 0.0 | 96.24 Neigh | 0.23029 | 0.23029 | 0.23029 | 0.0 | 1.75 Comm | 0.03236 | 0.03236 | 0.03236 | 0.0 | 0.25 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2092 | 0.2092 | 0.2092 | 0.0 | 1.59 Other | | 0.02323 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4481 ave 4481 max 4481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109471 ave 109471 max 109471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109471 Ave neighs/atom = 27.3678 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 293.159215260063, Press = 426.751780410124 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.73 | 10.73 | 10.73 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 292.89321 -5.8379227 0 145.5619 225.58117 761069.03 11000 294.34238 -4.5549577 0 147.59395 194.09878 904221.4 Loop time of 11.7255 on 1 procs for 1000 steps with 4000 atoms Performance: 7.369 ns/day, 3.257 hours/ns, 85.285 timesteps/s 58.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.121 | 11.121 | 11.121 | 0.0 | 94.84 Neigh | 0.27392 | 0.27392 | 0.27392 | 0.0 | 2.34 Comm | 0.029619 | 0.029619 | 0.029619 | 0.0 | 0.25 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.27998 | 0.27998 | 0.27998 | 0.0 | 2.39 Other | | 0.02116 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4189 ave 4189 max 4189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91246 ave 91246 max 91246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91246 Ave neighs/atom = 22.8115 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 293.037173479765, Press = 391.544631569925 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.73 | 10.73 | 10.73 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 294.34238 -4.5549577 0 147.59395 194.09878 904221.4 12000 288.39557 -3.500459 0 145.57448 161.32104 1072991.3 Loop time of 9.8458 on 1 procs for 1000 steps with 4000 atoms Performance: 8.775 ns/day, 2.735 hours/ns, 101.566 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 | 9.2462 | 9.2462 | 9.2462 | 0.0 | 93.91 Neigh | 0.17608 | 0.17608 | 0.17608 | 0.0 | 1.79 Comm | 0.063497 | 0.063497 | 0.063497 | 0.0 | 0.64 Output | 0.013836 | 0.013836 | 0.013836 | 0.0 | 0.14 Modify | 0.28021 | 0.28021 | 0.28021 | 0.0 | 2.85 Other | | 0.06601 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3828 ave 3828 max 3828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76121 ave 76121 max 76121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76121 Ave neighs/atom = 19.0302 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 293.073659081928, Press = 361.341877959642 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.73 | 10.73 | 10.73 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 288.39557 -3.500459 0 145.57448 161.32104 1072991.3 13000 291.89596 -3.1877121 0 147.69662 134.94266 1270961.6 Loop time of 7.98348 on 1 procs for 1000 steps with 4000 atoms Performance: 10.822 ns/day, 2.218 hours/ns, 125.259 timesteps/s 59.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5441 | 7.5441 | 7.5441 | 0.0 | 94.50 Neigh | 0.16717 | 0.16717 | 0.16717 | 0.0 | 2.09 Comm | 0.036798 | 0.036798 | 0.036798 | 0.0 | 0.46 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20256 | 0.20256 | 0.20256 | 0.0 | 2.54 Other | | 0.03282 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3596 ave 3596 max 3596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63728 ave 63728 max 63728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63728 Ave neighs/atom = 15.932 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 292.968309242445, Press = 334.964759647499 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.74 | 10.74 | 10.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 291.89596 -3.1877121 0 147.69662 134.94266 1270961.6 14000 290.80012 -2.9392604 0 147.37861 111.16515 1502748.9 Loop time of 5.89238 on 1 procs for 1000 steps with 4000 atoms Performance: 14.663 ns/day, 1.637 hours/ns, 169.711 timesteps/s 69.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4777 | 5.4777 | 5.4777 | 0.0 | 92.96 Neigh | 0.23323 | 0.23323 | 0.23323 | 0.0 | 3.96 Comm | 0.034924 | 0.034924 | 0.034924 | 0.0 | 0.59 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13168 | 0.13168 | 0.13168 | 0.0 | 2.23 Other | | 0.01482 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53942 ave 53942 max 53942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53942 Ave neighs/atom = 13.4855 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 292.846223563605, Press = 311.68224392422 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.74 | 10.74 | 10.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 290.80012 -2.9392604 0 147.37861 111.16515 1502748.9 15000 290.20449 -2.0747543 0 147.93523 95.457574 1772533.5 Loop time of 7.07249 on 1 procs for 1000 steps with 4000 atoms Performance: 12.216 ns/day, 1.965 hours/ns, 141.393 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 | 6.5211 | 6.5211 | 6.5211 | 0.0 | 92.20 Neigh | 0.22874 | 0.22874 | 0.22874 | 0.0 | 3.23 Comm | 0.045908 | 0.045908 | 0.045908 | 0.0 | 0.65 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.24651 | 0.24651 | 0.24651 | 0.0 | 3.49 Other | | 0.03017 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3134 ave 3134 max 3134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45479 ave 45479 max 45479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45479 Ave neighs/atom = 11.3697 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 292.747414268172, Press = 290.965592771144 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.75 | 10.75 | 10.75 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 290.20449 -2.0747543 0 147.93523 95.457574 1772533.5 16000 291.28326 -2.0818616 0 148.48575 79.392496 2090398.7 Loop time of 4.46682 on 1 procs for 1000 steps with 4000 atoms Performance: 19.343 ns/day, 1.241 hours/ns, 223.873 timesteps/s 70.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0753 | 4.0753 | 4.0753 | 0.0 | 91.24 Neigh | 0.18256 | 0.18256 | 0.18256 | 0.0 | 4.09 Comm | 0.016976 | 0.016976 | 0.016976 | 0.0 | 0.38 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.17773 | 0.17773 | 0.17773 | 0.0 | 3.98 Other | | 0.01419 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37833 ave 37833 max 37833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37833 Ave neighs/atom = 9.45825 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 292.647184428125, Press = 272.586524495172 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.75 | 10.75 | 10.75 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 291.28326 -2.0818616 0 148.48575 79.392496 2090398.7 17000 292.30473 -1.4617547 0 149.63387 67.990445 2462369 Loop time of 3.27155 on 1 procs for 1000 steps with 4000 atoms Performance: 26.409 ns/day, 0.909 hours/ns, 305.665 timesteps/s 81.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0012 | 3.0012 | 3.0012 | 0.0 | 91.74 Neigh | 0.12608 | 0.12608 | 0.12608 | 0.0 | 3.85 Comm | 0.014943 | 0.014943 | 0.014943 | 0.0 | 0.46 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11627 | 0.11627 | 0.11627 | 0.0 | 3.55 Other | | 0.01307 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2732 ave 2732 max 2732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31895 ave 31895 max 31895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31895 Ave neighs/atom = 7.97375 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 292.561734991805, Press = 256.113561548906 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.76 | 10.76 | 10.76 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 292.30473 -1.4617547 0 149.63387 67.990445 2462369 18000 295.51669 -1.4441615 0 151.31176 57.579515 2900429.9 Loop time of 3.64055 on 1 procs for 1000 steps with 4000 atoms Performance: 23.733 ns/day, 1.011 hours/ns, 274.684 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 | 3.3046 | 3.3046 | 3.3046 | 0.0 | 90.77 Neigh | 0.13717 | 0.13717 | 0.13717 | 0.0 | 3.77 Comm | 0.014343 | 0.014343 | 0.014343 | 0.0 | 0.39 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.17158 | 0.17158 | 0.17158 | 0.0 | 4.71 Other | | 0.01288 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2510 ave 2510 max 2510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27179 ave 27179 max 27179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27179 Ave neighs/atom = 6.79475 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 292.644141852284, Press = 241.324167478526 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.78 | 10.78 | 10.78 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 295.51669 -1.4441615 0 151.31176 57.579515 2900429.9 19000 293.98396 -1.0947367 0 150.8689 48.752169 3414329.4 Loop time of 3.44946 on 1 procs for 1000 steps with 4000 atoms Performance: 25.047 ns/day, 0.958 hours/ns, 289.900 timesteps/s 58.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0039 | 3.0039 | 3.0039 | 0.0 | 87.08 Neigh | 0.1441 | 0.1441 | 0.1441 | 0.0 | 4.18 Comm | 0.062892 | 0.062892 | 0.062892 | 0.0 | 1.82 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20833 | 0.20833 | 0.20833 | 0.0 | 6.04 Other | | 0.03021 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2378 ave 2378 max 2378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23047 ave 23047 max 23047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23047 Ave neighs/atom = 5.76175 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 292.74491324622, Press = 227.957493063822 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.79 | 10.79 | 10.79 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 293.98396 -1.0947367 0 150.8689 48.752169 3414329.4 20000 284.64977 -0.95450115 0 146.18418 40.023726 4014209.8 Loop time of 3.62833 on 1 procs for 1000 steps with 4000 atoms Performance: 23.813 ns/day, 1.008 hours/ns, 275.609 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 | 3.0226 | 3.0226 | 3.0226 | 0.0 | 83.31 Neigh | 0.19303 | 0.19303 | 0.19303 | 0.0 | 5.32 Comm | 0.013524 | 0.013524 | 0.013524 | 0.0 | 0.37 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.33734 | 0.33734 | 0.33734 | 0.0 | 9.30 Other | | 0.06178 | | | 1.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220 ave 2220 max 2220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19421 ave 19421 max 19421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19421 Ave neighs/atom = 4.85525 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 292.683100937014, Press = 215.806995733427 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.8 | 10.8 | 10.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 284.64977 -0.95450115 0 146.18418 40.023726 4014209.8 21000 288.78011 -0.92697073 0 148.34674 34.190599 4714558.8 Loop time of 1.83309 on 1 procs for 1000 steps with 4000 atoms Performance: 47.134 ns/day, 0.509 hours/ns, 545.528 timesteps/s 81.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5666 | 1.5666 | 1.5666 | 0.0 | 85.46 Neigh | 0.091186 | 0.091186 | 0.091186 | 0.0 | 4.97 Comm | 0.012687 | 0.012687 | 0.012687 | 0.0 | 0.69 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13069 | 0.13069 | 0.13069 | 0.0 | 7.13 Other | | 0.03193 | | | 1.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2094 ave 2094 max 2094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16285 ave 16285 max 16285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16285 Ave neighs/atom = 4.07125 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 292.671328817876, Press = 204.741209275104 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 288.78011 -0.92697073 0 148.34674 34.190599 4714558.8 22000 293.88889 -0.77383 0 151.14067 29.601711 5536329.9 Loop time of 2.03468 on 1 procs for 1000 steps with 4000 atoms Performance: 42.464 ns/day, 0.565 hours/ns, 491.477 timesteps/s 66.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7341 | 1.7341 | 1.7341 | 0.0 | 85.23 Neigh | 0.061766 | 0.061766 | 0.061766 | 0.0 | 3.04 Comm | 0.032101 | 0.032101 | 0.032101 | 0.0 | 1.58 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14798 | 0.14798 | 0.14798 | 0.0 | 7.27 Other | | 0.05874 | | | 2.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1957 ave 1957 max 1957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13731 ave 13731 max 13731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13731 Ave neighs/atom = 3.43275 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 292.672884824869, Press = 194.647004319369 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.83 | 10.83 | 10.83 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 293.88889 -0.77383 0 151.14067 29.601711 5536329.9 23000 293.70975 -0.71751278 0 151.10438 25.147089 6497789.8 Loop time of 2.13092 on 1 procs for 1000 steps with 4000 atoms Performance: 40.546 ns/day, 0.592 hours/ns, 469.281 timesteps/s 62.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7955 | 1.7955 | 1.7955 | 0.0 | 84.26 Neigh | 0.090337 | 0.090337 | 0.090337 | 0.0 | 4.24 Comm | 0.032927 | 0.032927 | 0.032927 | 0.0 | 1.55 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18158 | 0.18158 | 0.18158 | 0.0 | 8.52 Other | | 0.03052 | | | 1.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1860 ave 1860 max 1860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11884 ave 11884 max 11884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11884 Ave neighs/atom = 2.971 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 292.690095937166, Press = 185.399878849199 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.85 | 10.85 | 10.85 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 293.70975 -0.71751278 0 151.10438 25.147089 6497789.8 24000 294.28991 -0.48283027 0 151.63896 21.568467 7622786 Loop time of 1.74818 on 1 procs for 1000 steps with 4000 atoms Performance: 49.423 ns/day, 0.486 hours/ns, 572.025 timesteps/s 70.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3832 | 1.3832 | 1.3832 | 0.0 | 79.12 Neigh | 0.083726 | 0.083726 | 0.083726 | 0.0 | 4.79 Comm | 0.013072 | 0.013072 | 0.013072 | 0.0 | 0.75 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22052 | 0.22052 | 0.22052 | 0.0 | 12.61 Other | | 0.04767 | | | 2.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1752 ave 1752 max 1752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10009 ave 10009 max 10009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10009 Ave neighs/atom = 2.50225 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 292.683226301128, Press = 176.908582497332 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.87 | 10.87 | 10.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 294.28991 -0.48283027 0 151.63896 21.568467 7622786 25000 297.22105 -0.3696057 0 153.26732 18.538233 8938749.9 Loop time of 1.5921 on 1 procs for 1000 steps with 4000 atoms Performance: 54.268 ns/day, 0.442 hours/ns, 628.101 timesteps/s 72.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3061 | 1.3061 | 1.3061 | 0.0 | 82.03 Neigh | 0.085542 | 0.085542 | 0.085542 | 0.0 | 5.37 Comm | 0.012812 | 0.012812 | 0.012812 | 0.0 | 0.80 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.15219 | 0.15219 | 0.15219 | 0.0 | 9.56 Other | | 0.03544 | | | 2.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1668 ave 1668 max 1668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8439 ave 8439 max 8439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8439 Ave neighs/atom = 2.10975 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 292.706245436657, Press = 169.090884807524 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 297.22105 -0.3696057 0 153.26732 18.538233 8938749.9 26000 281.18413 -0.4318909 0 144.91537 14.902039 10473928 Loop time of 1.48447 on 1 procs for 1000 steps with 4000 atoms Performance: 58.203 ns/day, 0.412 hours/ns, 673.643 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 | 1.1171 | 1.1171 | 1.1171 | 0.0 | 75.25 Neigh | 0.061116 | 0.061116 | 0.061116 | 0.0 | 4.12 Comm | 0.011549 | 0.011549 | 0.011549 | 0.0 | 0.78 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.2747 | 0.2747 | 0.2747 | 0.0 | 18.51 Other | | 0.01998 | | | 1.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1607 ave 1607 max 1607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7187 ave 7187 max 7187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7187 Ave neighs/atom = 1.79675 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 292.657198162718, Press = 161.871842199895 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.92 | 10.92 | 10.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 281.18413 -0.4318909 0 144.91537 14.902039 10473928 27000 287.72401 -0.29502422 0 148.43277 13.095356 12263918 Loop time of 1.83184 on 1 procs for 1000 steps with 4000 atoms Performance: 47.166 ns/day, 0.509 hours/ns, 545.899 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4693 | 1.4693 | 1.4693 | 0.0 | 80.21 Neigh | 0.075457 | 0.075457 | 0.075457 | 0.0 | 4.12 Comm | 0.011569 | 0.011569 | 0.011569 | 0.0 | 0.63 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.24415 | 0.24415 | 0.24415 | 0.0 | 13.33 Other | | 0.03135 | | | 1.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1485 ave 1485 max 1485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6218 ave 6218 max 6218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6218 Ave neighs/atom = 1.5545 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 292.593131123842, Press = 155.193455928069 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.96 | 10.96 | 10.96 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 287.72401 -0.29502422 0 148.43277 13.095356 12263918 28000 293.45781 -0.31368245 0 151.37798 11.340343 14364924 Loop time of 1.61006 on 1 procs for 1000 steps with 4000 atoms Performance: 53.663 ns/day, 0.447 hours/ns, 621.095 timesteps/s 51.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2145 | 1.2145 | 1.2145 | 0.0 | 75.43 Neigh | 0.11973 | 0.11973 | 0.11973 | 0.0 | 7.44 Comm | 0.026708 | 0.026708 | 0.026708 | 0.0 | 1.66 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.20524 | 0.20524 | 0.20524 | 0.0 | 12.75 Other | | 0.04384 | | | 2.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1370 ave 1370 max 1370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5346 ave 5346 max 5346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5346 Ave neighs/atom = 1.3365 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 292.596877408175, Press = 149.006065577166 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11 | 11 | 11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 293.45781 -0.31368245 0 151.37798 11.340343 14364924 29000 292.43697 -0.35686876 0 150.80711 9.6013214 16823409 Loop time of 1.03456 on 1 procs for 1000 steps with 4000 atoms Performance: 83.513 ns/day, 0.287 hours/ns, 966.591 timesteps/s 75.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77922 | 0.77922 | 0.77922 | 0.0 | 75.32 Neigh | 0.048585 | 0.048585 | 0.048585 | 0.0 | 4.70 Comm | 0.0094931 | 0.0094931 | 0.0094931 | 0.0 | 0.92 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18042 | 0.18042 | 0.18042 | 0.0 | 17.44 Other | | 0.01683 | | | 1.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1331 ave 1331 max 1331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4559 ave 4559 max 4559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4559 Ave neighs/atom = 1.13975 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 292.61999475396, Press = 143.257743845014 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.04 | 11.04 | 11.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 292.43697 -0.35686876 0 150.80711 9.6013214 16823409 30000 293.14243 -0.20719309 0 151.32145 8.2479588 19682664 Loop time of 0.649122 on 1 procs for 1000 steps with 4000 atoms Performance: 133.103 ns/day, 0.180 hours/ns, 1540.542 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 | 0.46904 | 0.46904 | 0.46904 | 0.0 | 72.26 Neigh | 0.045654 | 0.045654 | 0.045654 | 0.0 | 7.03 Comm | 0.0081091 | 0.0081091 | 0.0081091 | 0.0 | 1.25 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11365 | 0.11365 | 0.11365 | 0.0 | 17.51 Other | | 0.01265 | | | 1.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1274 ave 1274 max 1274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3871 ave 3871 max 3871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3871 Ave neighs/atom = 0.96775 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 292.577545943092, Press = 137.904105843631 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.09 | 11.09 | 11.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 293.14243 -0.20719309 0 151.32145 8.2479588 19682664 31000 297.33421 -0.18158525 0 153.51383 7.1465744 23030355 Loop time of 0.773253 on 1 procs for 1000 steps with 4000 atoms Performance: 111.736 ns/day, 0.215 hours/ns, 1293.238 timesteps/s 79.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54195 | 0.54195 | 0.54195 | 0.0 | 70.09 Neigh | 0.067863 | 0.067863 | 0.067863 | 0.0 | 8.78 Comm | 0.0084853 | 0.0084853 | 0.0084853 | 0.0 | 1.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1397 | 0.1397 | 0.1397 | 0.0 | 18.07 Other | | 0.01523 | | | 1.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1225 ave 1225 max 1225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3345 ave 3345 max 3345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3345 Ave neighs/atom = 0.83625 Neighbor list builds = 33 Dangerous builds = 0 flag: Temp = 292.580493027415, Press = 132.912412508039 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.17 | 11.17 | 11.17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 297.33421 -0.18158525 0 153.51383 7.1465744 23030355 32000 283.76545 -0.19813614 0 146.48344 5.8239727 26939976 Loop time of 0.831664 on 1 procs for 1000 steps with 4000 atoms Performance: 103.888 ns/day, 0.231 hours/ns, 1202.409 timesteps/s 74.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54872 | 0.54872 | 0.54872 | 0.0 | 65.98 Neigh | 0.11752 | 0.11752 | 0.11752 | 0.0 | 14.13 Comm | 0.0091197 | 0.0091197 | 0.0091197 | 0.0 | 1.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.12592 | 0.12592 | 0.12592 | 0.0 | 15.14 Other | | 0.03035 | | | 3.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1187 ave 1187 max 1187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2839 ave 2839 max 2839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2839 Ave neighs/atom = 0.70975 Neighbor list builds = 34 Dangerous builds = 0 flag: Temp = 292.578196221761, Press = 128.247849390348 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.23 | 11.23 | 11.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 283.76545 -0.19813614 0 146.48344 5.8239727 26939976 33000 292.68561 -0.083856886 0 151.20865 5.1566124 31492594 Loop time of 0.637459 on 1 procs for 1000 steps with 4000 atoms Performance: 135.538 ns/day, 0.177 hours/ns, 1568.728 timesteps/s 85.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43046 | 0.43046 | 0.43046 | 0.0 | 67.53 Neigh | 0.068061 | 0.068061 | 0.068061 | 0.0 | 10.68 Comm | 0.0079868 | 0.0079868 | 0.0079868 | 0.0 | 1.25 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11671 | 0.11671 | 0.11671 | 0.0 | 18.31 Other | | 0.01422 | | | 2.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1104 ave 1104 max 1104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2393 ave 2393 max 2393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2393 Ave neighs/atom = 0.59825 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 292.564885436842, Press = 123.88160370987 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.3 | 11.3 | 11.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 292.68561 -0.083856886 0 151.20865 5.1566124 31492594 34000 292.16396 -0.13494389 0 150.88791 4.3849413 36825441 Loop time of 0.882392 on 1 procs for 1000 steps with 4000 atoms Performance: 97.916 ns/day, 0.245 hours/ns, 1133.283 timesteps/s 56.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52194 | 0.52194 | 0.52194 | 0.0 | 59.15 Neigh | 0.11336 | 0.11336 | 0.11336 | 0.0 | 12.85 Comm | 0.031635 | 0.031635 | 0.031635 | 0.0 | 3.59 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.18359 | 0.18359 | 0.18359 | 0.0 | 20.81 Other | | 0.03185 | | | 3.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1041 ave 1041 max 1041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1967 ave 1967 max 1967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1967 Ave neighs/atom = 0.49175 Neighbor list builds = 38 Dangerous builds = 0 flag: Temp = 292.594765875654, Press = 119.788231371415 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.4 | 11.4 | 11.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 292.16396 -0.13494389 0 150.88791 4.3849413 36825441 35000 292.19109 -0.081321883 0 150.95556 3.7568552 43047070 Loop time of 0.594925 on 1 procs for 1000 steps with 4000 atoms Performance: 145.228 ns/day, 0.165 hours/ns, 1680.884 timesteps/s 74.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36402 | 0.36402 | 0.36402 | 0.0 | 61.19 Neigh | 0.052976 | 0.052976 | 0.052976 | 0.0 | 8.90 Comm | 0.022435 | 0.022435 | 0.022435 | 0.0 | 3.77 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.13087 | 0.13087 | 0.13087 | 0.0 | 22.00 Other | | 0.0246 | | | 4.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 971 ave 971 max 971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1634 ave 1634 max 1634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1634 Ave neighs/atom = 0.4085 Neighbor list builds = 40 Dangerous builds = 0 flag: Temp = 292.604760450811, Press = 115.943860838727 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.52 | 11.52 | 11.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 292.19109 -0.081321883 0 150.95556 3.7568552 43047070 36000 297.20258 -0.088073984 0 153.5393 3.2657979 50300809 Loop time of 0.712335 on 1 procs for 1000 steps with 4000 atoms Performance: 121.291 ns/day, 0.198 hours/ns, 1403.834 timesteps/s 62.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42033 | 0.42033 | 0.42033 | 0.0 | 59.01 Neigh | 0.1167 | 0.1167 | 0.1167 | 0.0 | 16.38 Comm | 0.0072055 | 0.0072055 | 0.0072055 | 0.0 | 1.01 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.13473 | 0.13473 | 0.13473 | 0.0 | 18.91 Other | | 0.03334 | | | 4.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 901 ave 901 max 901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1447 ave 1447 max 1447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1447 Ave neighs/atom = 0.36175 Neighbor list builds = 42 Dangerous builds = 0 flag: Temp = 292.617222970727, Press = 112.327707452802 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.65 | 11.65 | 11.65 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 297.20258 -0.088073984 0 153.5393 3.2657979 50300809 37000 283.08899 -0.096306013 0 146.2356 2.659193 58765302 Loop time of 0.507438 on 1 procs for 1000 steps with 4000 atoms Performance: 170.267 ns/day, 0.141 hours/ns, 1970.684 timesteps/s 83.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27137 | 0.27137 | 0.27137 | 0.0 | 53.48 Neigh | 0.065769 | 0.065769 | 0.065769 | 0.0 | 12.96 Comm | 0.0065298 | 0.0065298 | 0.0065298 | 0.0 | 1.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15071 | 0.15071 | 0.15071 | 0.0 | 29.70 Other | | 0.01304 | | | 2.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 849 ave 849 max 849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1303 ave 1303 max 1303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1303 Ave neighs/atom = 0.32575 Neighbor list builds = 44 Dangerous builds = 0 flag: Temp = 292.607033258335, Press = 108.921094000739 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.79 | 11.79 | 11.79 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 283.08899 -0.096306013 0 146.2356 2.659193 58765302 38000 292.79989 -0.071465953 0 151.28011 2.3541979 68608299 Loop time of 0.409118 on 1 procs for 1000 steps with 4000 atoms Performance: 211.186 ns/day, 0.114 hours/ns, 2444.283 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 | 0.21674 | 0.21674 | 0.21674 | 0.0 | 52.98 Neigh | 0.06829 | 0.06829 | 0.06829 | 0.0 | 16.69 Comm | 0.0060234 | 0.0060234 | 0.0060234 | 0.0 | 1.47 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.10531 | 0.10531 | 0.10531 | 0.0 | 25.74 Other | | 0.01273 | | | 3.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 782 ave 782 max 782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1105 ave 1105 max 1105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1105 Ave neighs/atom = 0.27625 Neighbor list builds = 46 Dangerous builds = 0 flag: Temp = 292.593458635808, Press = 105.707278070306 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.06 | 12.06 | 12.06 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 292.79989 -0.071465953 0 151.28011 2.3541979 68608299 39000 292.09934 -0.042833776 0 150.94662 2.0170382 80128827 Loop time of 0.520334 on 1 procs for 1000 steps with 4000 atoms Performance: 166.047 ns/day, 0.145 hours/ns, 1921.842 timesteps/s 78.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24521 | 0.24521 | 0.24521 | 0.0 | 47.13 Neigh | 0.11465 | 0.11465 | 0.11465 | 0.0 | 22.03 Comm | 0.0058925 | 0.0058925 | 0.0058925 | 0.0 | 1.13 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14305 | 0.14305 | 0.14305 | 0.0 | 27.49 Other | | 0.01152 | | | 2.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 707 ave 707 max 707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 914 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 914 Ave neighs/atom = 0.2285 Neighbor list builds = 49 Dangerous builds = 0 flag: Temp = 292.613107201117, Press = 102.671461601402 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.12 | 12.12 | 12.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 292.09934 -0.042833776 0 150.94662 2.0170382 80128827 40000 293.56619 -0.049529488 0 151.69816 1.7313396 93556252 Loop time of 0.518983 on 1 procs for 1000 steps with 4000 atoms Performance: 166.479 ns/day, 0.144 hours/ns, 1926.846 timesteps/s 83.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25369 | 0.25369 | 0.25369 | 0.0 | 48.88 Neigh | 0.10485 | 0.10485 | 0.10485 | 0.0 | 20.20 Comm | 0.016195 | 0.016195 | 0.016195 | 0.0 | 3.12 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13217 | 0.13217 | 0.13217 | 0.0 | 25.47 Other | | 0.01206 | | | 2.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 653 ave 653 max 653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 763 ave 763 max 763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 763 Ave neighs/atom = 0.19075 Neighbor list builds = 51 Dangerous builds = 0 flag: Temp = 292.630530735404, Press = 99.7996848393267 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.37 | 12.37 | 12.37 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 293.56619 -0.049529488 0 151.69816 1.7313396 93556252 41000 293.80051 -0.053817485 0 151.81499 1.4849521 1.0920251e+08 Loop time of 0.854595 on 1 procs for 1000 steps with 4000 atoms Performance: 101.100 ns/day, 0.237 hours/ns, 1170.145 timesteps/s 48.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44569 | 0.44569 | 0.44569 | 0.0 | 52.15 Neigh | 0.10082 | 0.10082 | 0.10082 | 0.0 | 11.80 Comm | 0.0061696 | 0.0061696 | 0.0061696 | 0.0 | 0.72 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.27768 | 0.27768 | 0.27768 | 0.0 | 32.49 Other | | 0.02419 | | | 2.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 608 ave 608 max 608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 656 Ave neighs/atom = 0.164 Neighbor list builds = 53 Dangerous builds = 0 flag: Temp = 292.635828223158, Press = 97.0795072673794 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.65 | 12.65 | 12.65 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 293.80051 -0.053817485 0 151.81499 1.4849521 1.0920251e+08 42000 301.09571 -0.040275374 0 155.59951 1.3039032 1.2748342e+08 Loop time of 0.863307 on 1 procs for 1000 steps with 4000 atoms Performance: 100.080 ns/day, 0.240 hours/ns, 1158.336 timesteps/s 48.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39232 | 0.39232 | 0.39232 | 0.0 | 45.44 Neigh | 0.25143 | 0.25143 | 0.25143 | 0.0 | 29.12 Comm | 0.0059478 | 0.0059478 | 0.0059478 | 0.0 | 0.69 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.20104 | 0.20104 | 0.20104 | 0.0 | 23.29 Other | | 0.01256 | | | 1.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 569 ave 569 max 569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 581 ave 581 max 581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581 Ave neighs/atom = 0.14525 Neighbor list builds = 54 Dangerous builds = 0 flag: Temp = 292.677209774919, Press = 94.4999403274863 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.96 | 12.96 | 12.96 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 301.09571 -0.040275374 0 155.59951 1.3039032 1.2748342e+08 43000 286.92373 -0.041159327 0 148.27297 1.06435 1.4884357e+08 Loop time of 0.923537 on 1 procs for 1000 steps with 4000 atoms Performance: 93.553 ns/day, 0.257 hours/ns, 1082.794 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3819 | 0.3819 | 0.3819 | 0.0 | 41.35 Neigh | 0.25114 | 0.25114 | 0.25114 | 0.0 | 27.19 Comm | 0.00652 | 0.00652 | 0.00652 | 0.0 | 0.71 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.24104 | 0.24104 | 0.24104 | 0.0 | 26.10 Other | | 0.04292 | | | 4.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 564 ave 564 max 564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 493 ave 493 max 493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 493 Ave neighs/atom = 0.12325 Neighbor list builds = 55 Dangerous builds = 0 flag: Temp = 292.726656155815, Press = 92.0506473682887 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.29 | 13.29 | 13.29 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 286.92373 -0.041159327 0 148.27297 1.06435 1.4884357e+08 44000 292.62408 -0.019922952 0 151.24078 0.93157872 1.7350175e+08 Loop time of 0.903165 on 1 procs for 1000 steps with 4000 atoms Performance: 95.664 ns/day, 0.251 hours/ns, 1107.217 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 | 0.39703 | 0.39703 | 0.39703 | 0.0 | 43.96 Neigh | 0.22623 | 0.22623 | 0.22623 | 0.0 | 25.05 Comm | 0.0059047 | 0.0059047 | 0.0059047 | 0.0 | 0.65 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.24505 | 0.24505 | 0.24505 | 0.0 | 27.13 Other | | 0.02893 | | | 3.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 401 ave 401 max 401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401 Ave neighs/atom = 0.10025 Neighbor list builds = 53 Dangerous builds = 0 flag: Temp = 292.68793733622, Press = 89.7220233539992 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.67 | 13.67 | 13.67 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 292.62408 -0.019922952 0 151.24078 0.93157872 1.7350175e+08 45000 292.93215 0.068265456 0 151.48821 0.80307397 2.0237788e+08 Loop time of 0.946644 on 1 procs for 1000 steps with 4000 atoms Performance: 91.270 ns/day, 0.263 hours/ns, 1056.363 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 | 0.38302 | 0.38302 | 0.38302 | 0.0 | 40.46 Neigh | 0.33603 | 0.33603 | 0.33603 | 0.0 | 35.50 Comm | 0.0056543 | 0.0056543 | 0.0056543 | 0.0 | 0.60 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.17704 | 0.17704 | 0.17704 | 0.0 | 18.70 Other | | 0.04488 | | | 4.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 503 ave 503 max 503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 332 ave 332 max 332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332 Ave neighs/atom = 0.083 Neighbor list builds = 55 Dangerous builds = 0 flag: Temp = 292.692499236911, Press = 87.5061107633225 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.18 | 14.18 | 14.18 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 292.93215 0.068265456 0 151.48821 0.80307397 2.0237788e+08 46000 296.77334 -0.021771775 0 153.38373 0.6939798 2.3603514e+08 Loop time of 1.02546 on 1 procs for 1000 steps with 4000 atoms Performance: 84.255 ns/day, 0.285 hours/ns, 975.171 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40038 | 0.40038 | 0.40038 | 0.0 | 39.04 Neigh | 0.31202 | 0.31202 | 0.31202 | 0.0 | 30.43 Comm | 0.038035 | 0.038035 | 0.038035 | 0.0 | 3.71 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2595 | 0.2595 | 0.2595 | 0.0 | 25.31 Other | | 0.01548 | | | 1.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 478 ave 478 max 478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 317 ave 317 max 317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317 Ave neighs/atom = 0.07925 Neighbor list builds = 58 Dangerous builds = 0 flag: Temp = 292.708743245179, Press = 85.3950530885829 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.63 | 14.63 | 14.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 296.77334 -0.021771775 0 153.38373 0.6939798 2.3603514e+08 47000 292.86401 -0.023478477 0 151.36124 0.58741004 2.7523158e+08 Loop time of 1.06478 on 1 procs for 1000 steps with 4000 atoms Performance: 81.144 ns/day, 0.296 hours/ns, 939.163 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29283 | 0.29283 | 0.29283 | 0.0 | 27.50 Neigh | 0.41983 | 0.41983 | 0.41983 | 0.0 | 39.43 Comm | 0.0061238 | 0.0061238 | 0.0061238 | 0.0 | 0.58 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.30371 | 0.30371 | 0.30371 | 0.0 | 28.52 Other | | 0.04223 | | | 3.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276 ave 276 max 276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276 Ave neighs/atom = 0.069 Neighbor list builds = 59 Dangerous builds = 0 flag: Temp = 292.718316425389, Press = 83.3817629636542 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.24 | 15.24 | 15.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 292.86401 -0.023478477 0 151.36124 0.58741004 2.7523158e+08 48000 285.89463 -0.02063908 0 147.76153 0.4922595 3.2069129e+08 Loop time of 1.05616 on 1 procs for 1000 steps with 4000 atoms Performance: 81.806 ns/day, 0.293 hours/ns, 946.825 timesteps/s 50.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31045 | 0.31045 | 0.31045 | 0.0 | 29.39 Neigh | 0.4922 | 0.4922 | 0.4922 | 0.0 | 46.60 Comm | 0.0056159 | 0.0056159 | 0.0056159 | 0.0 | 0.53 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.20286 | 0.20286 | 0.20286 | 0.0 | 19.21 Other | | 0.045 | | | 4.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 447 ave 447 max 447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 235 ave 235 max 235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235 Ave neighs/atom = 0.05875 Neighbor list builds = 61 Dangerous builds = 0 flag: Temp = 292.688224174311, Press = 81.4597272103967 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.35 | 16.35 | 16.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 285.89463 -0.02063908 0 147.76153 0.4922595 3.2069129e+08 49000 294.14914 -0.019874197 0 152.02915 0.43448696 3.7369866e+08 Loop time of 1.00341 on 1 procs for 1000 steps with 4000 atoms Performance: 86.106 ns/day, 0.279 hours/ns, 996.600 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 | 0.33274 | 0.33274 | 0.33274 | 0.0 | 33.16 Neigh | 0.45198 | 0.45198 | 0.45198 | 0.0 | 45.04 Comm | 0.006202 | 0.006202 | 0.006202 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19841 | 0.19841 | 0.19841 | 0.0 | 19.77 Other | | 0.01405 | | | 1.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 434 ave 434 max 434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202 Ave neighs/atom = 0.0505 Neighbor list builds = 64 Dangerous builds = 0 flag: Temp = 292.690854622625, Press = 79.6231622186049 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.8 | 16.8 | 16.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 294.14914 -0.019874197 0 152.02915 0.43448696 3.7369866e+08 50000 294.41463 -0.011002512 0 152.17525 0.37358304 4.3536687e+08 Loop time of 0.658266 on 1 procs for 1000 steps with 4000 atoms Performance: 131.254 ns/day, 0.183 hours/ns, 1519.143 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 | 0.1593 | 0.1593 | 0.1593 | 0.0 | 24.20 Neigh | 0.35445 | 0.35445 | 0.35445 | 0.0 | 53.85 Comm | 0.0059605 | 0.0059605 | 0.0059605 | 0.0 | 0.91 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12482 | 0.12482 | 0.12482 | 0.0 | 18.96 Other | | 0.01371 | | | 2.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 411 ave 411 max 411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176 ave 176 max 176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176 Ave neighs/atom = 0.044 Neighbor list builds = 67 Dangerous builds = 0 flag: Temp = 292.675381706168, Press = 77.8665507109302 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.79 | 17.79 | 17.79 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 294.41463 -0.011002512 0 152.17525 0.37358304 4.3536687e+08 51000 295.04671 0.025925199 0 152.53891 0.32176791 5.0722087e+08 Loop time of 0.994315 on 1 procs for 1000 steps with 4000 atoms Performance: 86.894 ns/day, 0.276 hours/ns, 1005.718 timesteps/s 64.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21921 | 0.21921 | 0.21921 | 0.0 | 22.05 Neigh | 0.56857 | 0.56857 | 0.56857 | 0.0 | 57.18 Comm | 0.0058739 | 0.0058739 | 0.0058739 | 0.0 | 0.59 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17186 | 0.17186 | 0.17186 | 0.0 | 17.28 Other | | 0.02878 | | | 2.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 391 ave 391 max 391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154 Ave neighs/atom = 0.0385 Neighbor list builds = 71 Dangerous builds = 0 flag: Temp = 292.674854974648, Press = 76.1849350860547 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.88 | 18.88 | 18.88 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 295.04671 0.025925199 0 152.53891 0.32176791 5.0722087e+08 52000 292.98557 -0.0035610174 0 151.444 0.27365711 5.9107521e+08 Loop time of 0.981447 on 1 procs for 1000 steps with 4000 atoms Performance: 88.033 ns/day, 0.273 hours/ns, 1018.904 timesteps/s 69.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18591 | 0.18591 | 0.18591 | 0.0 | 18.94 Neigh | 0.56754 | 0.56754 | 0.56754 | 0.0 | 57.83 Comm | 0.0058777 | 0.0058777 | 0.0058777 | 0.0 | 0.60 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21042 | 0.21042 | 0.21042 | 0.0 | 21.44 Other | | 0.01167 | | | 1.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 362 ave 362 max 362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125 ave 125 max 125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125 Ave neighs/atom = 0.03125 Neighbor list builds = 73 Dangerous builds = 0 flag: Temp = 292.699250358936, Press = 74.5737149505717 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.29 | 20.29 | 20.29 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 292.98557 -0.0035610174 0 151.444 0.27365711 5.9107521e+08 53000 299.12873 0.0056883307 0 154.62871 0.24015981 6.8830346e+08 Loop time of 0.860211 on 1 procs for 1000 steps with 4000 atoms Performance: 100.440 ns/day, 0.239 hours/ns, 1162.505 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 | 0.15718 | 0.15718 | 0.15718 | 0.0 | 18.27 Neigh | 0.53634 | 0.53634 | 0.53634 | 0.0 | 62.35 Comm | 0.0058157 | 0.0058157 | 0.0058157 | 0.0 | 0.68 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.14906 | 0.14906 | 0.14906 | 0.0 | 17.33 Other | | 0.01178 | | | 1.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 343 ave 343 max 343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101 ave 101 max 101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101 Ave neighs/atom = 0.02525 Neighbor list builds = 76 Dangerous builds = 0 flag: Temp = 292.697162853695, Press = 73.0285945170523 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.62 | 21.62 | 21.62 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 299.12873 0.0056883307 0 154.62871 0.24015981 6.8830346e+08 54000 290.4474 -0.011449916 0 150.1241 0.2000661 8.0163913e+08 Loop time of 1.26601 on 1 procs for 1000 steps with 4000 atoms Performance: 68.246 ns/day, 0.352 hours/ns, 789.883 timesteps/s 67.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19728 | 0.19728 | 0.19728 | 0.0 | 15.58 Neigh | 0.86289 | 0.86289 | 0.86289 | 0.0 | 68.16 Comm | 0.0062335 | 0.0062335 | 0.0062335 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1569 | 0.1569 | 0.1569 | 0.0 | 12.39 Other | | 0.04268 | | | 3.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 327 ave 327 max 327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83 ave 83 max 83 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83 Ave neighs/atom = 0.02075 Neighbor list builds = 81 Dangerous builds = 0 flag: Temp = 292.700758520353, Press = 71.5456879009191 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 23.83 | 23.83 | 23.83 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 290.4474 -0.011449916 0 150.1241 0.2000661 8.0163913e+08 55000 285.39195 -0.0055698735 0 147.51676 0.16881422 9.333815e+08 Loop time of 1.58967 on 1 procs for 1000 steps with 4000 atoms Performance: 54.351 ns/day, 0.442 hours/ns, 629.061 timesteps/s 62.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26996 | 0.26996 | 0.26996 | 0.0 | 16.98 Neigh | 0.99571 | 0.99571 | 0.99571 | 0.0 | 62.64 Comm | 0.006345 | 0.006345 | 0.006345 | 0.0 | 0.40 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.28871 | 0.28871 | 0.28871 | 0.0 | 18.16 Other | | 0.02892 | | | 1.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 308 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72 Ave neighs/atom = 0.018 Neighbor list builds = 83 Dangerous builds = 0 flag: Temp = 292.700688043943, Press = 70.1213622777935 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.46 | 25.46 | 25.46 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 285.39195 -0.0055698735 0 147.51676 0.16881422 9.333815e+08 56000 293.26466 -0.0058642138 0 151.58596 0.14907566 1.0860335e+09 Loop time of 1.91371 on 1 procs for 1000 steps with 4000 atoms Performance: 45.148 ns/day, 0.532 hours/ns, 522.546 timesteps/s 57.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30636 | 0.30636 | 0.30636 | 0.0 | 16.01 Neigh | 1.3578 | 1.3578 | 1.3578 | 0.0 | 70.95 Comm | 0.0070858 | 0.0070858 | 0.0070858 | 0.0 | 0.37 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.2299 | 0.2299 | 0.2299 | 0.0 | 12.01 Other | | 0.01256 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65 ave 65 max 65 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65 Ave neighs/atom = 0.01625 Neighbor list builds = 90 Dangerous builds = 0 flag: Temp = 292.680345710289, Press = 68.7522569394216 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 27.83 | 27.83 | 27.83 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 293.26466 -0.0058642138 0 151.58596 0.14907566 1.0860335e+09 57000 292.92897 -0.0043786325 0 151.41392 0.12791638 1.2642605e+09 Loop time of 1.61327 on 1 procs for 1000 steps with 4000 atoms Performance: 53.556 ns/day, 0.448 hours/ns, 619.857 timesteps/s 74.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19498 | 0.19498 | 0.19498 | 0.0 | 12.09 Neigh | 1.2348 | 1.2348 | 1.2348 | 0.0 | 76.54 Comm | 0.0068536 | 0.0068536 | 0.0068536 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16469 | 0.16469 | 0.16469 | 0.0 | 10.21 Other | | 0.01193 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 280 ave 280 max 280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54 ave 54 max 54 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54 Ave neighs/atom = 0.0135 Neighbor list builds = 91 Dangerous builds = 2 flag: Temp = 292.684943498487, Press = 67.4352866164951 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 30.45 | 30.45 | 30.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 292.92897 -0.0043786325 0 151.41392 0.12791638 1.2642605e+09 58000 298.40902 -0.0027740154 0 154.24822 0.11197628 1.4715773e+09 Loop time of 2.00316 on 1 procs for 1000 steps with 4000 atoms Performance: 43.132 ns/day, 0.556 hours/ns, 499.212 timesteps/s 72.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19569 | 0.19569 | 0.19569 | 0.0 | 9.77 Neigh | 1.5804 | 1.5804 | 1.5804 | 0.0 | 78.90 Comm | 0.0073779 | 0.0073779 | 0.0073779 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20844 | 0.20844 | 0.20844 | 0.0 | 10.41 Other | | 0.01119 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 266 ave 266 max 266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41 ave 41 max 41 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41 Ave neighs/atom = 0.01025 Neighbor list builds = 95 Dangerous builds = 54 flag: Temp = 292.695902645629, Press = 66.1675558508507 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 33.69 | 33.69 | 33.69 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 298.40902 -0.0027740154 0 154.24822 0.11197628 1.4715773e+09 59000 294.92814 -0.0037252614 0 152.44797 0.095085594 1.7124061e+09 Loop time of 2.72982 on 1 procs for 1000 steps with 4000 atoms Performance: 31.650 ns/day, 0.758 hours/ns, 366.325 timesteps/s 54.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24069 | 0.24069 | 0.24069 | 0.0 | 8.82 Neigh | 2.1522 | 2.1522 | 2.1522 | 0.0 | 78.84 Comm | 0.034304 | 0.034304 | 0.034304 | 0.0 | 1.26 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.2735 | 0.2735 | 0.2735 | 0.0 | 10.02 Other | | 0.02904 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 246 ave 246 max 246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29 ave 29 max 29 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29 Ave neighs/atom = 0.00725 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.694777217075, Press = 64.9463780154513 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 38.12 | 38.12 | 38.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 294.92814 -0.0037252614 0 152.44797 0.095085594 1.7124061e+09 60000 288.2347 -0.0026656852 0 148.98911 0.079895346 1.9917681e+09 Loop time of 3.28547 on 1 procs for 1000 steps with 4000 atoms Performance: 26.298 ns/day, 0.913 hours/ns, 304.370 timesteps/s 51.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29358 | 0.29358 | 0.29358 | 0.0 | 8.94 Neigh | 2.7079 | 2.7079 | 2.7079 | 0.0 | 82.42 Comm | 0.048118 | 0.048118 | 0.048118 | 0.0 | 1.46 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22648 | 0.22648 | 0.22648 | 0.0 | 6.89 Other | | 0.009401 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 233 ave 233 max 233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29 ave 29 max 29 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29 Ave neighs/atom = 0.00725 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.680128671567, Press = 63.7692624760438 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 42.14 | 42.14 | 42.14 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 288.2347 -0.0026656852 0 148.98911 0.079895346 1.9917681e+09 61000 294.78574 -0.00100823 0 152.37708 0.070278591 2.3158474e+09 Loop time of 2.43875 on 1 procs for 1000 steps with 4000 atoms Performance: 35.428 ns/day, 0.677 hours/ns, 410.046 timesteps/s 71.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18448 | 0.18448 | 0.18448 | 0.0 | 7.56 Neigh | 2.0052 | 2.0052 | 2.0052 | 0.0 | 82.22 Comm | 0.074603 | 0.074603 | 0.074603 | 0.0 | 3.06 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.16488 | 0.16488 | 0.16488 | 0.0 | 6.76 Other | | 0.009547 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 227 ave 227 max 227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34 ave 34 max 34 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34 Ave neighs/atom = 0.0085 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.661818043649, Press = 62.633892796859 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 47.56 | 47.56 | 47.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 294.78574 -0.00100823 0 152.37708 0.070278591 2.3158474e+09 62000 293.78285 -0.0015880308 0 151.85809 0.060218223 2.693519e+09 Loop time of 3.97592 on 1 procs for 1000 steps with 4000 atoms Performance: 21.731 ns/day, 1.104 hours/ns, 251.514 timesteps/s 49.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37505 | 0.37505 | 0.37505 | 0.0 | 9.43 Neigh | 3.2352 | 3.2352 | 3.2352 | 0.0 | 81.37 Comm | 0.04618 | 0.04618 | 0.04618 | 0.0 | 1.16 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.30891 | 0.30891 | 0.30891 | 0.0 | 7.77 Other | | 0.01051 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 221 ave 221 max 221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29 ave 29 max 29 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29 Ave neighs/atom = 0.00725 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.656599049868, Press = 61.5381095195064 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.87 | 51.87 | 51.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 293.78285 -0.0015880308 0 151.85809 0.060218223 2.693519e+09 63000 296.18231 -0.0014583143 0 153.09853 0.052197229 3.1328125e+09 Loop time of 3.07938 on 1 procs for 1000 steps with 4000 atoms Performance: 28.058 ns/day, 0.855 hours/ns, 324.741 timesteps/s 62.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20984 | 0.20984 | 0.20984 | 0.0 | 6.81 Neigh | 2.6117 | 2.6117 | 2.6117 | 0.0 | 84.81 Comm | 0.062976 | 0.062976 | 0.062976 | 0.0 | 2.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18547 | 0.18547 | 0.18547 | 0.0 | 6.02 Other | | 0.009402 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 217 ave 217 max 217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24 Ave neighs/atom = 0.006 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.661604777272, Press = 60.4798928463198 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 58.33 | 58.33 | 58.33 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 296.18231 -0.0014583143 0 153.09853 0.052197229 3.1328125e+09 64000 295.39072 -0.002201154 0 152.6886 0.044754791 3.6439739e+09 Loop time of 4.87418 on 1 procs for 1000 steps with 4000 atoms Performance: 17.726 ns/day, 1.354 hours/ns, 205.163 timesteps/s 47.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33335 | 0.33335 | 0.33335 | 0.0 | 6.84 Neigh | 4.2302 | 4.2302 | 4.2302 | 0.0 | 86.79 Comm | 0.082151 | 0.082151 | 0.082151 | 0.0 | 1.69 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.21826 | 0.21826 | 0.21826 | 0.0 | 4.48 Other | | 0.01017 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 206 ave 206 max 206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15 ave 15 max 15 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15 Ave neighs/atom = 0.00375 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.675566871102, Press = 59.457356280781 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 66.79 | 66.79 | 66.79 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 295.39072 -0.002201154 0 152.6886 0.044754791 3.6439739e+09 65000 289.96025 -0.0032607514 0 149.88047 0.037800667 4.2350317e+09 Loop time of 4.7518 on 1 procs for 1000 steps with 4000 atoms Performance: 18.183 ns/day, 1.320 hours/ns, 210.447 timesteps/s 52.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25027 | 0.25027 | 0.25027 | 0.0 | 5.27 Neigh | 4.1951 | 4.1951 | 4.1951 | 0.0 | 88.28 Comm | 0.086021 | 0.086021 | 0.086021 | 0.0 | 1.81 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21073 | 0.21073 | 0.21073 | 0.0 | 4.43 Other | | 0.009689 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 197 ave 197 max 197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11 ave 11 max 11 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11 Ave neighs/atom = 0.00275 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.658795806677, Press = 58.4687316410608 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 74.7 | 74.7 | 74.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 289.96025 -0.0032607514 0 149.88047 0.037800667 4.2350317e+09 66000 293.14626 -0.0010737086 0 151.52954 0.032876451 4.9229512e+09 Loop time of 5.38569 on 1 procs for 1000 steps with 4000 atoms Performance: 16.043 ns/day, 1.496 hours/ns, 185.677 timesteps/s 48.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34296 | 0.34296 | 0.34296 | 0.0 | 6.37 Neigh | 4.692 | 4.692 | 4.692 | 0.0 | 87.12 Comm | 0.069783 | 0.069783 | 0.069783 | 0.0 | 1.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27163 | 0.27163 | 0.27163 | 0.0 | 5.04 Other | | 0.009307 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 193 ave 193 max 193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16 Ave neighs/atom = 0.004 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.659043520719, Press = 57.5123761295518 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 85.78 | 85.78 | 85.78 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 293.14626 -0.0010737086 0 151.52954 0.032876451 4.9229512e+09 67000 295.77974 -0.0014448856 0 152.89045 0.028532359 5.7234125e+09 Loop time of 5.33502 on 1 procs for 1000 steps with 4000 atoms Performance: 16.195 ns/day, 1.482 hours/ns, 187.441 timesteps/s 56.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2381 | 0.2381 | 0.2381 | 0.0 | 4.46 Neigh | 4.8068 | 4.8068 | 4.8068 | 0.0 | 90.10 Comm | 0.076746 | 0.076746 | 0.076746 | 0.0 | 1.44 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.20408 | 0.20408 | 0.20408 | 0.0 | 3.83 Other | | 0.00922 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 166 ave 166 max 166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18 Ave neighs/atom = 0.0045 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.668765471326, Press = 56.586742412907 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 97.16 | 97.16 | 97.16 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 295.77974 -0.0014448856 0 152.89045 0.028532359 5.7234125e+09 68000 297.41321 -0.00026444674 0 153.73599 0.024686234 6.6517838e+09 Loop time of 6.11195 on 1 procs for 1000 steps with 4000 atoms Performance: 14.136 ns/day, 1.698 hours/ns, 163.614 timesteps/s 54.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27044 | 0.27044 | 0.27044 | 0.0 | 4.42 Neigh | 5.4932 | 5.4932 | 5.4932 | 0.0 | 89.88 Comm | 0.13969 | 0.13969 | 0.13969 | 0.0 | 2.29 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.19893 | 0.19893 | 0.19893 | 0.0 | 3.25 Other | | 0.00961 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 158 ave 158 max 158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17 ave 17 max 17 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17 Ave neighs/atom = 0.00425 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.667954413197, Press = 55.6903787764007 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 110.6 | 110.6 | 110.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 297.41321 -0.00026444674 0 153.73599 0.024686234 6.6517838e+09 69000 286.07373 -0.0001981182 0 147.87455 0.020432743 7.7300892e+09 Loop time of 5.79745 on 1 procs for 1000 steps with 4000 atoms Performance: 14.903 ns/day, 1.610 hours/ns, 172.490 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 | 0.26922 | 0.26922 | 0.26922 | 0.0 | 4.64 Neigh | 5.2371 | 5.2371 | 5.2371 | 0.0 | 90.34 Comm | 0.098293 | 0.098293 | 0.098293 | 0.0 | 1.70 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18314 | 0.18314 | 0.18314 | 0.0 | 3.16 Other | | 0.00963 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 153 ave 153 max 153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14 ave 14 max 14 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14 Ave neighs/atom = 0.0035 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.665620889738, Press = 54.8219256778103 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 127.7 | 127.7 | 127.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 286.07373 -0.0001981182 0 147.87455 0.020432743 7.7300892e+09 70000 292.54852 -8.3794501e-05 0 151.22156 0.017995753 8.9755739e+09 Loop time of 7.20175 on 1 procs for 1000 steps with 4000 atoms Performance: 11.997 ns/day, 2.000 hours/ns, 138.855 timesteps/s 53.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23729 | 0.23729 | 0.23729 | 0.0 | 3.29 Neigh | 6.4805 | 6.4805 | 6.4805 | 0.0 | 89.98 Comm | 0.23609 | 0.23609 | 0.23609 | 0.0 | 3.28 Output | 0.014861 | 0.014861 | 0.014861 | 0.0 | 0.21 Modify | 0.20801 | 0.20801 | 0.20801 | 0.0 | 2.89 Other | | 0.02503 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8 Ave neighs/atom = 0.002 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.643245743956, Press = 53.9801036908043 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 147.8 | 147.8 | 147.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 292.54852 -8.3794501e-05 0 151.22156 0.017995753 8.9755739e+09 71000 293.68192 -1.1346927e-05 0 151.8075 0.015549524 1.0427858e+10 Loop time of 8.88454 on 1 procs for 1000 steps with 4000 atoms Performance: 9.725 ns/day, 2.468 hours/ns, 112.555 timesteps/s 46.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2781 | 0.2781 | 0.2781 | 0.0 | 3.13 Neigh | 8.145 | 8.145 | 8.145 | 0.0 | 91.68 Comm | 0.19125 | 0.19125 | 0.19125 | 0.0 | 2.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26125 | 0.26125 | 0.26125 | 0.0 | 2.94 Other | | 0.008882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 156 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.641580494984, Press = 53.1637133788648 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 168.7 | 168.7 | 168.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 293.68192 -1.1346927e-05 0 151.8075 0.015549524 1.0427858e+10 72000 294.14796 -0.00016575453 0 152.04824 0.013404239 1.2115944e+10 Loop time of 8.11737 on 1 procs for 1000 steps with 4000 atoms Performance: 10.644 ns/day, 2.255 hours/ns, 123.193 timesteps/s 58.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24035 | 0.24035 | 0.24035 | 0.0 | 2.96 Neigh | 7.5417 | 7.5417 | 7.5417 | 0.0 | 92.91 Comm | 0.12649 | 0.12649 | 0.12649 | 0.0 | 1.56 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18457 | 0.18457 | 0.18457 | 0.0 | 2.27 Other | | 0.02421 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 147 ave 147 max 147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6 Ave neighs/atom = 0.0015 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.648922927, Press = 52.3716223983188 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 193.2 | 193.2 | 193.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 294.14796 -0.00016575453 0 152.04824 0.013404239 1.2115944e+10 73000 296.52133 -6.9039796e-05 0 153.27516 0.011635447 1.4070429e+10 Loop time of 9.52351 on 1 procs for 1000 steps with 4000 atoms Performance: 9.072 ns/day, 2.645 hours/ns, 105.003 timesteps/s 57.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19495 | 0.19495 | 0.19495 | 0.0 | 2.05 Neigh | 8.767 | 8.767 | 8.767 | 0.0 | 92.06 Comm | 0.27031 | 0.27031 | 0.27031 | 0.0 | 2.84 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.25356 | 0.25356 | 0.25356 | 0.0 | 2.66 Other | | 0.03765 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7 ave 7 max 7 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7 Ave neighs/atom = 0.00175 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.64201886928, Press = 51.6027639461898 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 220 | 220 | 220 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 296.52133 -6.9039796e-05 0 153.27516 0.011635447 1.4070429e+10 74000 295.4177 -0.00036157461 0 152.70439 0.0099800196 1.6343201e+10 Loop time of 10.251 on 1 procs for 1000 steps with 4000 atoms Performance: 8.428 ns/day, 2.847 hours/ns, 97.552 timesteps/s 59.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2456 | 0.2456 | 0.2456 | 0.0 | 2.40 Neigh | 9.5313 | 9.5313 | 9.5313 | 0.0 | 92.98 Comm | 0.25314 | 0.25314 | 0.25314 | 0.0 | 2.47 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19534 | 0.19534 | 0.19534 | 0.0 | 1.91 Other | | 0.02553 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 132 ave 132 max 132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6 Ave neighs/atom = 0.0015 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.64607732439, Press = 50.8561345131451 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 256.7 | 256.7 | 256.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 295.4177 -0.00036157461 0 152.70439 0.0099800196 1.6343201e+10 75000 288.33177 -5.4882316e-05 0 149.0419 0.0083926892 1.8968194e+10 Loop time of 11.5348 on 1 procs for 1000 steps with 4000 atoms Performance: 7.490 ns/day, 3.204 hours/ns, 86.694 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 | 0.20506 | 0.20506 | 0.20506 | 0.0 | 1.78 Neigh | 10.946 | 10.946 | 10.946 | 0.0 | 94.90 Comm | 0.20634 | 0.20634 | 0.20634 | 0.0 | 1.79 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16795 | 0.16795 | 0.16795 | 0.0 | 1.46 Other | | 0.009455 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 123 ave 123 max 123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.625781705112, Press = 50.1307850537619 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 295.3 | 295.3 | 295.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 288.33177 -5.4882316e-05 0 149.0419 0.0083926892 1.8968194e+10 76000 293.5764 -2.3541071e-05 0 151.75294 0.0073605294 2.2021503e+10 Loop time of 13.6648 on 1 procs for 1000 steps with 4000 atoms Performance: 6.323 ns/day, 3.796 hours/ns, 73.181 timesteps/s 61.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26186 | 0.26186 | 0.26186 | 0.0 | 1.92 Neigh | 12.964 | 12.964 | 12.964 | 0.0 | 94.87 Comm | 0.21583 | 0.21583 | 0.21583 | 0.0 | 1.58 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.17248 | 0.17248 | 0.17248 | 0.0 | 1.26 Other | | 0.05047 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 114 ave 114 max 114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.623445611589, Press = 49.4258219026046 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 337.9 | 337.9 | 337.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 293.5764 -2.3541071e-05 0 151.75294 0.0073605294 2.2021503e+10 77000 292.3754 0 0 151.13215 0.0063127136 2.5571717e+10 Loop time of 13.805 on 1 procs for 1000 steps with 4000 atoms Performance: 6.259 ns/day, 3.835 hours/ns, 72.438 timesteps/s 62.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24687 | 0.24687 | 0.24687 | 0.0 | 1.79 Neigh | 13.041 | 13.041 | 13.041 | 0.0 | 94.46 Comm | 0.33317 | 0.33317 | 0.33317 | 0.0 | 2.41 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.17543 | 0.17543 | 0.17543 | 0.0 | 1.27 Other | | 0.008892 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 106 ave 106 max 106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.628970473943, Press = 48.7403988717243 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 391.8 | 391.8 | 391.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 292.3754 0 0 151.13215 0.0063127136 2.5571717e+10 78000 292.87731 -5.9160735e-06 0 151.39159 0.0054485951 2.9678111e+10 Loop time of 13.9559 on 1 procs for 1000 steps with 4000 atoms Performance: 6.191 ns/day, 3.877 hours/ns, 71.654 timesteps/s 76.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19821 | 0.19821 | 0.19821 | 0.0 | 1.42 Neigh | 13.333 | 13.333 | 13.333 | 0.0 | 95.54 Comm | 0.26929 | 0.26929 | 0.26929 | 0.0 | 1.93 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14639 | 0.14639 | 0.14639 | 0.0 | 1.05 Other | | 0.008793 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 95 ave 95 max 95 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.618163578123, Press = 48.0737156093075 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 454 | 454 | 454 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 292.87731 -5.9160735e-06 0 151.39159 0.0054485951 2.9678111e+10 79000 297.24877 -0.0029033509 0 153.64835 0.0047638338 3.4449962e+10 Loop time of 21.1896 on 1 procs for 1000 steps with 4000 atoms Performance: 4.077 ns/day, 5.886 hours/ns, 47.193 timesteps/s 59.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16353 | 0.16353 | 0.16353 | 0.0 | 0.77 Neigh | 20.175 | 20.175 | 20.175 | 0.0 | 95.21 Comm | 0.62465 | 0.62465 | 0.62465 | 0.0 | 2.95 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.21639 | 0.21639 | 0.21639 | 0.0 | 1.02 Other | | 0.009927 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 95 ave 95 max 95 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.621390210011, Press = 47.4250157958088 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 516.7 | 516.7 | 516.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 297.24877 -0.0029033509 0 153.64835 0.0047638338 3.4449962e+10 80000 282.941 -3.6362052e-05 0 146.25537 0.0039075169 3.9978805e+10 Loop time of 24.2182 on 1 procs for 1000 steps with 4000 atoms Performance: 3.568 ns/day, 6.727 hours/ns, 41.291 timesteps/s 55.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23518 | 0.23518 | 0.23518 | 0.0 | 0.97 Neigh | 23.254 | 23.254 | 23.254 | 0.0 | 96.02 Comm | 0.33954 | 0.33954 | 0.33954 | 0.0 | 1.40 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.00 Modify | 0.23827 | 0.23827 | 0.23827 | 0.0 | 0.98 Other | | 0.1511 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 89 ave 89 max 89 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.61393852287, Press = 46.7935821338017 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 604.7 | 604.7 | 604.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 282.941 -3.6362052e-05 0 146.25537 0.0039075169 3.9978805e+10 81000 291.96123 -6.7867755e-05 0 150.918 0.003475567 4.6380352e+10 Loop time of 26.0886 on 1 procs for 1000 steps with 4000 atoms Performance: 3.312 ns/day, 7.247 hours/ns, 38.331 timesteps/s 53.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26244 | 0.26244 | 0.26244 | 0.0 | 1.01 Neigh | 25.006 | 25.006 | 25.006 | 0.0 | 95.85 Comm | 0.47839 | 0.47839 | 0.47839 | 0.0 | 1.83 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.30147 | 0.30147 | 0.30147 | 0.0 | 1.16 Other | | 0.0404 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 78 ave 78 max 78 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.60708321697, Press = 46.1787354218632 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 698.7 | 698.7 | 698.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 291.96123 -6.7867755e-05 0 150.918 0.003475567 4.6380352e+10 82000 293.37781 -1.5985609e-05 0 151.6503 0.0030098071 5.3817507e+10 Loop time of 29.1606 on 1 procs for 1000 steps with 4000 atoms Performance: 2.963 ns/day, 8.100 hours/ns, 34.293 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 | 0.22688 | 0.22688 | 0.22688 | 0.0 | 0.78 Neigh | 27.666 | 27.666 | 27.666 | 0.0 | 94.88 Comm | 1.0287 | 1.0287 | 1.0287 | 0.0 | 3.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23015 | 0.23015 | 0.23015 | 0.0 | 0.79 Other | | 0.00844 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 83 ave 83 max 83 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.606900516044, Press = 45.5798314051489 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 806.2 | 806.2 | 806.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 293.37781 -1.5985609e-05 0 151.6503 0.0030098071 5.3817507e+10 83000 297.16801 -2.6709638e-06 0 153.60951 0.0026271131 6.2453731e+10 Loop time of 31.9609 on 1 procs for 1000 steps with 4000 atoms Performance: 2.703 ns/day, 8.878 hours/ns, 31.288 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 | 0.22467 | 0.22467 | 0.22467 | 0.0 | 0.70 Neigh | 30.925 | 30.925 | 30.925 | 0.0 | 96.76 Comm | 0.52323 | 0.52323 | 0.52323 | 0.0 | 1.64 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27966 | 0.27966 | 0.27966 | 0.0 | 0.87 Other | | 0.008059 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 75 ave 75 max 75 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.614831672866, Press = 44.9962585835298 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 933.1 | 933.1 | 933.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 297.16801 -2.6709638e-06 0 153.60951 0.0026271131 6.2453731e+10 84000 286.36785 -0.0011368722 0 148.02565 0.0021814426 7.2478089e+10 Loop time of 34.859 on 1 procs for 1000 steps with 4000 atoms Performance: 2.479 ns/day, 9.683 hours/ns, 28.687 timesteps/s 58.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18697 | 0.18697 | 0.18697 | 0.0 | 0.54 Neigh | 33.291 | 33.291 | 33.291 | 0.0 | 95.50 Comm | 1.1803 | 1.1803 | 1.1803 | 0.0 | 3.39 Output | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.00 Modify | 0.17825 | 0.17825 | 0.17825 | 0.0 | 0.51 Other | | 0.02194 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 71 ave 71 max 71 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.623296482585, Press = 44.4274362009664 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1078 | 1078 | 1078 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 286.36785 -0.0011368722 0 148.02565 0.0021814426 7.2478089e+10 85000 291.01071 -5.4261529e-06 0 150.42672 0.0019117585 8.4044829e+10 Loop time of 35.8478 on 1 procs for 1000 steps with 4000 atoms Performance: 2.410 ns/day, 9.958 hours/ns, 27.896 timesteps/s 60.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20162 | 0.20162 | 0.20162 | 0.0 | 0.56 Neigh | 34.594 | 34.594 | 34.594 | 0.0 | 96.50 Comm | 0.88241 | 0.88241 | 0.88241 | 0.0 | 2.46 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.16263 | 0.16263 | 0.16263 | 0.0 | 0.45 Other | | 0.006855 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 67 ave 67 max 67 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.61419904128, Press = 43.8728123531627 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1248 | 1248 | 1248 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 291.01071 -5.4261529e-06 0 150.42672 0.0019117585 8.4044829e+10 86000 294.52023 0 0 152.24084 0.0016685181 9.7458414e+10 Loop time of 41.5078 on 1 procs for 1000 steps with 4000 atoms Performance: 2.082 ns/day, 11.530 hours/ns, 24.092 timesteps/s 60.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16566 | 0.16566 | 0.16566 | 0.0 | 0.40 Neigh | 39.824 | 39.824 | 39.824 | 0.0 | 95.94 Comm | 1.3653 | 1.3653 | 1.3653 | 0.0 | 3.29 Output | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.00 Modify | 0.13306 | 0.13306 | 0.13306 | 0.0 | 0.32 Other | | 0.01925 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 70 ave 70 max 70 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.607200015628, Press = 43.3318625423768 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1440 | 1440 | 1440 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 294.52023 0 0 152.24084 0.0016685181 9.7458414e+10 87000 293.96029 0 0 151.9514 0.0014356989 1.1304736e+11 Loop time of 41.137 on 1 procs for 1000 steps with 4000 atoms Performance: 2.100 ns/day, 11.427 hours/ns, 24.309 timesteps/s 67.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15536 | 0.15536 | 0.15536 | 0.0 | 0.38 Neigh | 39.482 | 39.482 | 39.482 | 0.0 | 95.98 Comm | 1.3516 | 1.3516 | 1.3516 | 0.0 | 3.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14095 | 0.14095 | 0.14095 | 0.0 | 0.34 Other | | 0.006632 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 67 ave 67 max 67 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.611084890096, Press = 42.8040876231809 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1659 | 1659 | 1659 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 293.96029 0 0 151.9514 0.0014356989 1.1304736e+11 88000 297.53248 0 0 153.79791 0.0012528409 1.3112141e+11 Loop time of 46.3253 on 1 procs for 1000 steps with 4000 atoms Performance: 1.865 ns/day, 12.868 hours/ns, 21.586 timesteps/s 66.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13788 | 0.13788 | 0.13788 | 0.0 | 0.30 Neigh | 44.09 | 44.09 | 44.09 | 0.0 | 95.17 Comm | 1.917 | 1.917 | 1.917 | 0.0 | 4.14 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.17074 | 0.17074 | 0.17074 | 0.0 | 0.37 Other | | 0.009278 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 62 ave 62 max 62 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.617542040632, Press = 42.2890123216648 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1927 | 1927 | 1927 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 297.53248 0 0 153.79791 0.0012528409 1.3112141e+11 89000 284.02274 0 0 146.81457 0.0010316107 1.5201009e+11 Loop time of 43.8987 on 1 procs for 1000 steps with 4000 atoms Performance: 1.968 ns/day, 12.194 hours/ns, 22.780 timesteps/s 75.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16447 | 0.16447 | 0.16447 | 0.0 | 0.37 Neigh | 42.547 | 42.547 | 42.547 | 0.0 | 96.92 Comm | 0.95877 | 0.95877 | 0.95877 | 0.0 | 2.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2192 | 0.2192 | 0.2192 | 0.0 | 0.50 Other | | 0.008832 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 56 ave 56 max 56 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighborhs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.73689869549, Press = 44.7440307664314 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2248 | 2248 | 2248 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 312.70718 -3.9740196e-05 0 161.64184 0.0011284559 1.5299882e+11 90000 317.41198 -3.0118531e-05 0 164.07381 0.00098786459 1.7740292e+11 Loop time of 53.967 on 1 procs for 1000 steps with 4000 atoms Performance: 1.601 ns/day, 14.991 hours/ns, 18.530 timesteps/s 71.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17256 | 0.17256 | 0.17256 | 0.0 | 0.32 Neigh | 52.157 | 52.157 | 52.157 | 0.0 | 96.65 Comm | 1.5233 | 1.5233 | 1.5233 | 0.0 | 2.82 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.10853 | 0.10853 | 0.10853 | 0.0 | 0.20 Other | | 0.005456 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 43 ave 43 max 43 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.738737494638, Press = 44.218261299546 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2601 | 2601 | 2601 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 317.41198 -3.0118531e-05 0 164.07381 0.00098786459 1.7740292e+11 91000 299.71692 -2.708724e-05 0 154.92704 0.00080466963 2.0564991e+11 Loop time of 60.4656 on 1 procs for 1000 steps with 4000 atoms Performance: 1.429 ns/day, 16.796 hours/ns, 16.538 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 | 0.17235 | 0.17235 | 0.17235 | 0.0 | 0.29 Neigh | 59.086 | 59.086 | 59.086 | 0.0 | 97.72 Comm | 1.0756 | 1.0756 | 1.0756 | 0.0 | 1.78 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.12574 | 0.12574 | 0.12574 | 0.0 | 0.21 Other | | 0.00559 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.730428379755, Press = 43.7047031252171 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3010 | 3010 | 3010 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 299.71692 -2.708724e-05 0 154.92704 0.00080466963 2.0564991e+11 92000 305.37464 -1.597978e-05 0 157.85159 0.00070751536 2.3830441e+11 Loop time of 61.7333 on 1 procs for 1000 steps with 4000 atoms Performance: 1.400 ns/day, 17.148 hours/ns, 16.199 timesteps/s 84.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14015 | 0.14015 | 0.14015 | 0.0 | 0.23 Neigh | 60.154 | 60.154 | 60.154 | 0.0 | 97.44 Comm | 1.3135 | 1.3135 | 1.3135 | 0.0 | 2.13 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.11356 | 0.11356 | 0.11356 | 0.0 | 0.18 Other | | 0.01194 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 37 ave 37 max 37 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.717691287757, Press = 43.2029358985976 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3482 | 3482 | 3482 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 305.37464 -1.597978e-05 0 157.85159 0.00070751536 2.3830441e+11 93000 314.35138 -1.3383836e-05 0 162.49177 0.00062836923 2.7620749e+11 Loop time of 68.2698 on 1 procs for 1000 steps with 4000 atoms Performance: 1.266 ns/day, 18.964 hours/ns, 14.648 timesteps/s 88.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13824 | 0.13824 | 0.13824 | 0.0 | 0.20 Neigh | 66.603 | 66.603 | 66.603 | 0.0 | 97.56 Comm | 1.4148 | 1.4148 | 1.4148 | 0.0 | 2.07 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.10855 | 0.10855 | 0.10855 | 0.0 | 0.16 Other | | 0.005165 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 37 ave 37 max 37 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.718594596737, Press = 42.7125583460654 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4023 | 4023 | 4023 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 314.35138 -1.3383836e-05 0 162.49177 0.00062836923 2.7620749e+11 94000 314.78597 -7.0790748e-06 0 162.71642 0.0005430188 3.2006306e+11 Loop time of 80.8155 on 1 procs for 1000 steps with 4000 atoms Performance: 1.069 ns/day, 22.449 hours/ns, 12.374 timesteps/s 87.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13645 | 0.13645 | 0.13645 | 0.0 | 0.17 Neigh | 78.885 | 78.885 | 78.885 | 0.0 | 97.61 Comm | 1.6814 | 1.6814 | 1.6814 | 0.0 | 2.08 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.10735 | 0.10735 | 0.10735 | 0.0 | 0.13 Other | | 0.005026 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 33 ave 33 max 33 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.70860606967, Press = 42.2331870892722 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4658 | 4658 | 4658 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 314.78597 -7.0790748e-06 0 162.71642 0.0005430188 3.2006306e+11 95000 314.0059 -4.1420635e-06 0 162.3132 0.00046742379 3.7090447e+11 Loop time of 93.889 on 1 procs for 1000 steps with 4000 atoms Performance: 0.920 ns/day, 26.080 hours/ns, 10.651 timesteps/s 87.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14092 | 0.14092 | 0.14092 | 0.0 | 0.15 Neigh | 91.686 | 91.686 | 91.686 | 0.0 | 97.65 Comm | 1.9359 | 1.9359 | 1.9359 | 0.0 | 2.06 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12057 | 0.12057 | 0.12057 | 0.0 | 0.13 Other | | 0.005294 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.703936881688, Press = 41.7644558307413 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5384 | 5384 | 5384 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 314.0059 -4.1420635e-06 0 162.3132 0.00046742379 3.7090447e+11 ERROR on proc 0: Failed to allocate 6406452000 bytes for array atom:binhead (../memory.cpp:64)