LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.078 4.078 4.078 Created orthogonal box = (0 0 0) to (40.78 40.78 40.78) 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, bins = 12 12 12 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) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 -15156.181 0 -14994.31 2550.3086 67817.487 1000 312.48977 -14989.301 0 -14827.772 -1050.6775 69534.758 Loop time of 13.4869 on 1 procs for 1000 steps with 4000 atoms Performance: 6.406 ns/day, 3.746 hours/ns, 74.146 timesteps/s 35.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.026 | 13.026 | 13.026 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10547 | 0.10547 | 0.10547 | 0.0 | 0.78 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.31161 | 0.31161 | 0.31161 | 0.0 | 2.31 Other | | 0.04374 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 182352 ave 182352 max 182352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182352 Ave neighs/atom = 45.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 312.48977 -14989.301 0 -14827.772 -1050.6775 69534.758 2000 315.49879 -15004.27 0 -14841.185 696.9177 69333.069 Loop time of 12.8361 on 1 procs for 1000 steps with 4000 atoms Performance: 6.731 ns/day, 3.566 hours/ns, 77.905 timesteps/s 38.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.219 | 12.219 | 12.219 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1686 | 0.1686 | 0.1686 | 0.0 | 1.31 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.37854 | 0.37854 | 0.37854 | 0.0 | 2.95 Other | | 0.06983 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187555 ave 187555 max 187555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187555 Ave neighs/atom = 46.8888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 315.49879 -15004.27 0 -14841.185 696.9177 69333.069 3000 318.13937 -14997.511 0 -14833.061 425.77357 69393.676 Loop time of 13.5314 on 1 procs for 1000 steps with 4000 atoms Performance: 6.385 ns/day, 3.759 hours/ns, 73.902 timesteps/s 36.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.002 | 13.002 | 13.002 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052942 | 0.052942 | 0.052942 | 0.0 | 0.39 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.4506 | 0.4506 | 0.4506 | 0.0 | 3.33 Other | | 0.02621 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187527 ave 187527 max 187527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187527 Ave neighs/atom = 46.8817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 318.13937 -14997.511 0 -14833.061 425.77357 69393.676 4000 307.06103 -15000.06 0 -14841.336 -786.44072 69417.335 Loop time of 14.9419 on 1 procs for 1000 steps with 4000 atoms Performance: 5.782 ns/day, 4.151 hours/ns, 66.926 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.14 | 14.14 | 14.14 | 0.0 | 94.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10677 | 0.10677 | 0.10677 | 0.0 | 0.71 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.60451 | 0.60451 | 0.60451 | 0.0 | 4.05 Other | | 0.0902 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187648 ave 187648 max 187648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187648 Ave neighs/atom = 46.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 307.06103 -15000.06 0 -14841.336 -786.44072 69417.335 5000 314.58495 -14998.595 0 -14835.983 147.94405 69403.697 Loop time of 14.4899 on 1 procs for 1000 steps with 4000 atoms Performance: 5.963 ns/day, 4.025 hours/ns, 69.014 timesteps/s 33.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.954 | 13.954 | 13.954 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17066 | 0.17066 | 0.17066 | 0.0 | 1.18 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.26584 | 0.26584 | 0.26584 | 0.0 | 1.83 Other | | 0.09897 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187499 ave 187499 max 187499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187499 Ave neighs/atom = 46.8747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.186949710405, Press = 3.31530618203763 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 314.58495 -14998.595 0 -14835.983 147.94405 69403.697 6000 309.6741 -15000.724 0 -14840.65 -902.05675 69417.841 Loop time of 14.4436 on 1 procs for 1000 steps with 4000 atoms Performance: 5.982 ns/day, 4.012 hours/ns, 69.235 timesteps/s 34.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.847 | 13.847 | 13.847 | 0.0 | 95.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.122 | 0.122 | 0.122 | 0.0 | 0.84 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.44758 | 0.44758 | 0.44758 | 0.0 | 3.10 Other | | 0.02735 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187577 ave 187577 max 187577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187577 Ave neighs/atom = 46.8942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.739106463645, Press = -24.8677877466191 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 309.6741 -15000.724 0 -14840.65 -902.05675 69417.841 7000 315.53715 -15000.768 0 -14837.663 -1171.149 69431.968 Loop time of 12.8026 on 1 procs for 1000 steps with 4000 atoms Performance: 6.749 ns/day, 3.556 hours/ns, 78.109 timesteps/s 37.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.339 | 12.339 | 12.339 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062875 | 0.062875 | 0.062875 | 0.0 | 0.49 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.33111 | 0.33111 | 0.33111 | 0.0 | 2.59 Other | | 0.07007 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187541 ave 187541 max 187541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187541 Ave neighs/atom = 46.8852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.073101761749, Press = -12.7832380883635 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 315.53715 -15000.768 0 -14837.663 -1171.149 69431.968 8000 316.41155 -15001.439 0 -14837.882 35.329956 69378.559 Loop time of 12.3406 on 1 procs for 1000 steps with 4000 atoms Performance: 7.001 ns/day, 3.428 hours/ns, 81.033 timesteps/s 41.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.688 | 11.688 | 11.688 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11928 | 0.11928 | 0.11928 | 0.0 | 0.97 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.37172 | 0.37172 | 0.37172 | 0.0 | 3.01 Other | | 0.162 | | | 1.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187414 ave 187414 max 187414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187414 Ave neighs/atom = 46.8535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.360577379521, Press = -10.1476028558308 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 316.41155 -15001.439 0 -14837.882 35.329956 69378.559 9000 321.84094 -15000.056 0 -14833.693 -440.60226 69411.311 Loop time of 14.5513 on 1 procs for 1000 steps with 4000 atoms Performance: 5.938 ns/day, 4.042 hours/ns, 68.722 timesteps/s 34.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.046 | 14.046 | 14.046 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07339 | 0.07339 | 0.07339 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.40465 | 0.40465 | 0.40465 | 0.0 | 2.78 Other | | 0.02751 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187492 ave 187492 max 187492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187492 Ave neighs/atom = 46.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.173548659026, Press = -5.72163082799646 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 321.84094 -15000.056 0 -14833.693 -440.60226 69411.311 10000 309.20128 -15000.645 0 -14840.815 84.317 69384.513 Loop time of 14.0851 on 1 procs for 1000 steps with 4000 atoms Performance: 6.134 ns/day, 3.913 hours/ns, 70.997 timesteps/s 35.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.582 | 13.582 | 13.582 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10281 | 0.10281 | 0.10281 | 0.0 | 0.73 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.26687 | 0.26687 | 0.26687 | 0.0 | 1.89 Other | | 0.1337 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187486 ave 187486 max 187486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187486 Ave neighs/atom = 46.8715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.251396457293, Press = 4.73964691620171 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 309.20128 -15000.645 0 -14840.815 84.317 69384.513 11000 316.46398 -14999.555 0 -14835.971 -521.75581 69413.846 Loop time of 11.7589 on 1 procs for 1000 steps with 4000 atoms Performance: 7.348 ns/day, 3.266 hours/ns, 85.042 timesteps/s 40.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.352 | 11.352 | 11.352 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03131 | 0.03131 | 0.03131 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31403 | 0.31403 | 0.31403 | 0.0 | 2.67 Other | | 0.06175 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187519 ave 187519 max 187519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187519 Ave neighs/atom = 46.8798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.790610716298, Press = -11.0494090274514 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 331.86591 -14992.313 0 -14820.767 -240.86833 69471.399 12000 333.8158 -14988.909 0 -14816.356 -888.55653 69529.12 Loop time of 12.119 on 1 procs for 1000 steps with 4000 atoms Performance: 7.129 ns/day, 3.366 hours/ns, 82.515 timesteps/s 41.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.592 | 11.592 | 11.592 | 0.0 | 95.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0481 | 0.0481 | 0.0481 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41785 | 0.41785 | 0.41785 | 0.0 | 3.45 Other | | 0.06118 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187523 ave 187523 max 187523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187523 Ave neighs/atom = 46.8807 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.469190744488, Press = -8.05066541464294 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 333.8158 -14988.909 0 -14816.356 -888.55653 69529.12 13000 333.56797 -14989.79 0 -14817.365 674.51183 69462.974 Loop time of 12.1832 on 1 procs for 1000 steps with 4000 atoms Performance: 7.092 ns/day, 3.384 hours/ns, 82.080 timesteps/s 40.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.603 | 11.603 | 11.603 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062385 | 0.062385 | 0.062385 | 0.0 | 0.51 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.45233 | 0.45233 | 0.45233 | 0.0 | 3.71 Other | | 0.06534 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187369 ave 187369 max 187369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187369 Ave neighs/atom = 46.8422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.589875035795, Press = -8.73380166852083 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 333.56797 -14989.79 0 -14817.365 674.51183 69462.974 14000 331.67003 -14987.292 0 -14815.848 -1129.0035 69549.877 Loop time of 12.0168 on 1 procs for 1000 steps with 4000 atoms Performance: 7.190 ns/day, 3.338 hours/ns, 83.217 timesteps/s 46.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.538 | 11.538 | 11.538 | 0.0 | 96.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12171 | 0.12171 | 0.12171 | 0.0 | 1.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28737 | 0.28737 | 0.28737 | 0.0 | 2.39 Other | | 0.06987 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187465 ave 187465 max 187465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187465 Ave neighs/atom = 46.8663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.619967001782, Press = -4.11858891129168 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 331.67003 -14987.292 0 -14815.848 -1129.0035 69549.877 15000 336.02479 -14989.044 0 -14815.349 -43.388602 69499.302 Loop time of 12.0612 on 1 procs for 1000 steps with 4000 atoms Performance: 7.163 ns/day, 3.350 hours/ns, 82.911 timesteps/s 47.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.531 | 11.531 | 11.531 | 0.0 | 95.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05892 | 0.05892 | 0.05892 | 0.0 | 0.49 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.38616 | 0.38616 | 0.38616 | 0.0 | 3.20 Other | | 0.08552 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187393 ave 187393 max 187393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187393 Ave neighs/atom = 46.8483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.654034927723, Press = -0.72371773736091 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 336.02479 -14989.044 0 -14815.349 -43.388602 69499.302 16000 334.60414 -14990.301 0 -14817.34 1714.5835 69419.169 Loop time of 11.9183 on 1 procs for 1000 steps with 4000 atoms Performance: 7.249 ns/day, 3.311 hours/ns, 83.905 timesteps/s 46.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.429 | 11.429 | 11.429 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075153 | 0.075153 | 0.075153 | 0.0 | 0.63 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.35696 | 0.35696 | 0.35696 | 0.0 | 3.00 Other | | 0.05705 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187409 ave 187409 max 187409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187409 Ave neighs/atom = 46.8522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.645992932859, Press = -0.719755974677124 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 334.60414 -14990.301 0 -14817.34 1714.5835 69419.169 17000 325.31115 -14989.324 0 -14821.167 1191.5434 69443.725 Loop time of 10.8936 on 1 procs for 1000 steps with 4000 atoms Performance: 7.931 ns/day, 3.026 hours/ns, 91.797 timesteps/s 47.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.451 | 10.451 | 10.451 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077662 | 0.077662 | 0.077662 | 0.0 | 0.71 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.29901 | 0.29901 | 0.29901 | 0.0 | 2.74 Other | | 0.06596 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187598 ave 187598 max 187598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187598 Ave neighs/atom = 46.8995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.699822146243, Press = -4.66763090187927 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 325.31115 -14989.324 0 -14821.167 1191.5434 69443.725 18000 333.38663 -14985.028 0 -14812.697 427.96683 69516.763 Loop time of 10.2437 on 1 procs for 1000 steps with 4000 atoms Performance: 8.434 ns/day, 2.845 hours/ns, 97.621 timesteps/s 50.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8184 | 9.8184 | 9.8184 | 0.0 | 95.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037799 | 0.037799 | 0.037799 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.32683 | 0.32683 | 0.32683 | 0.0 | 3.19 Other | | 0.06065 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187588 ave 187588 max 187588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187588 Ave neighs/atom = 46.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.735270333693, Press = -0.747446449125521 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 333.38663 -14985.028 0 -14812.697 427.96683 69516.763 19000 334.10461 -14990.623 0 -14817.921 927.18566 69440.775 Loop time of 10.4832 on 1 procs for 1000 steps with 4000 atoms Performance: 8.242 ns/day, 2.912 hours/ns, 95.391 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 | 10.138 | 10.138 | 10.138 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066103 | 0.066103 | 0.066103 | 0.0 | 0.63 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21727 | 0.21727 | 0.21727 | 0.0 | 2.07 Other | | 0.06146 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187644 ave 187644 max 187644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187644 Ave neighs/atom = 46.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.78822990691, Press = -3.01346399277407 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 334.10461 -14990.623 0 -14817.921 927.18566 69440.775 20000 338.82934 -14989.838 0 -14814.693 1493.5523 69434.198 Loop time of 10.3123 on 1 procs for 1000 steps with 4000 atoms Performance: 8.378 ns/day, 2.865 hours/ns, 96.971 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 | 9.9869 | 9.9869 | 9.9869 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096353 | 0.096353 | 0.096353 | 0.0 | 0.93 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.20071 | 0.20071 | 0.20071 | 0.0 | 1.95 Other | | 0.02838 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187662 ave 187662 max 187662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187662 Ave neighs/atom = 46.9155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.806014164584, Press = -0.914446697043666 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 338.82934 -14989.838 0 -14814.693 1493.5523 69434.198 21000 326.07546 -14986.553 0 -14818.001 -361.8594 69525.968 Loop time of 10.0484 on 1 procs for 1000 steps with 4000 atoms Performance: 8.598 ns/day, 2.791 hours/ns, 99.518 timesteps/s 51.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5439 | 9.5439 | 9.5439 | 0.0 | 94.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055235 | 0.055235 | 0.055235 | 0.0 | 0.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3669 | 0.3669 | 0.3669 | 0.0 | 3.65 Other | | 0.08236 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187589 ave 187589 max 187589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187589 Ave neighs/atom = 46.8972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.748970694384, Press = -1.04098329394887 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 326.07546 -14986.553 0 -14818.001 -361.8594 69525.968 22000 326.36713 -14991.435 0 -14822.733 2590.8831 69378.128 Loop time of 10.8844 on 1 procs for 1000 steps with 4000 atoms Performance: 7.938 ns/day, 3.023 hours/ns, 91.875 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 | 10.355 | 10.355 | 10.355 | 0.0 | 95.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11049 | 0.11049 | 0.11049 | 0.0 | 1.02 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.34971 | 0.34971 | 0.34971 | 0.0 | 3.21 Other | | 0.06959 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187621 ave 187621 max 187621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187621 Ave neighs/atom = 46.9053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.709354937456, Press = -0.512280795161221 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 326.36713 -14991.435 0 -14822.733 2590.8831 69378.128 23000 332.08117 -14986.06 0 -14814.403 1269.783 69475.678 Loop time of 12.0126 on 1 procs for 1000 steps with 4000 atoms Performance: 7.192 ns/day, 3.337 hours/ns, 83.246 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 | 11.393 | 11.393 | 11.393 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11581 | 0.11581 | 0.11581 | 0.0 | 0.96 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.3978 | 0.3978 | 0.3978 | 0.0 | 3.31 Other | | 0.1055 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187719 ave 187719 max 187719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187719 Ave neighs/atom = 46.9297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.640801722258, Press = -2.30850157855246 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 332.08117 -14986.06 0 -14814.403 1269.783 69475.678 24000 327.29864 -14992.865 0 -14823.681 -373.84589 69471.029 Loop time of 11.6443 on 1 procs for 1000 steps with 4000 atoms Performance: 7.420 ns/day, 3.235 hours/ns, 85.879 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.086 | 11.086 | 11.086 | 0.0 | 95.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065259 | 0.065259 | 0.065259 | 0.0 | 0.56 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40619 | 0.40619 | 0.40619 | 0.0 | 3.49 Other | | 0.08681 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187624 ave 187624 max 187624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187624 Ave neighs/atom = 46.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.648536036494, Press = -1.6732529822667 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 327.29864 -14992.865 0 -14823.681 -373.84589 69471.029 25000 339.08646 -14987.708 0 -14812.43 -1177.2248 69551.263 Loop time of 11.1091 on 1 procs for 1000 steps with 4000 atoms Performance: 7.777 ns/day, 3.086 hours/ns, 90.016 timesteps/s 53.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.667 | 10.667 | 10.667 | 0.0 | 96.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054674 | 0.054674 | 0.054674 | 0.0 | 0.49 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.33388 | 0.33388 | 0.33388 | 0.0 | 3.01 Other | | 0.05307 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187466 ave 187466 max 187466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187466 Ave neighs/atom = 46.8665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.600695266079, Press = -1.39659067374795 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 339.08646 -14987.708 0 -14812.43 -1177.2248 69551.263 26000 328.33786 -14988.959 0 -14819.238 -1391.6472 69546.903 Loop time of 8.92687 on 1 procs for 1000 steps with 4000 atoms Performance: 9.679 ns/day, 2.480 hours/ns, 112.021 timesteps/s 56.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4499 | 8.4499 | 8.4499 | 0.0 | 94.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11743 | 0.11743 | 0.11743 | 0.0 | 1.32 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.32275 | 0.32275 | 0.32275 | 0.0 | 3.62 Other | | 0.03675 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187472 ave 187472 max 187472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187472 Ave neighs/atom = 46.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.638074188728, Press = -0.117331961399124 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 328.33786 -14988.959 0 -14819.238 -1391.6472 69546.903 27000 335.9374 -14989.826 0 -14816.176 1056.1198 69454.508 Loop time of 8.89145 on 1 procs for 1000 steps with 4000 atoms Performance: 9.717 ns/day, 2.470 hours/ns, 112.468 timesteps/s 59.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3974 | 8.3974 | 8.3974 | 0.0 | 94.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070119 | 0.070119 | 0.070119 | 0.0 | 0.79 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38807 | 0.38807 | 0.38807 | 0.0 | 4.36 Other | | 0.03584 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187519 ave 187519 max 187519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187519 Ave neighs/atom = 46.8798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.65204586005, Press = -1.12659030535201 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 335.9374 -14989.826 0 -14816.176 1056.1198 69454.508 28000 329.1372 -14989.927 0 -14819.792 -315.49997 69503.044 Loop time of 10.5656 on 1 procs for 1000 steps with 4000 atoms Performance: 8.177 ns/day, 2.935 hours/ns, 94.647 timesteps/s 51.9% CPU use with 1 MPI tasks x no OpenMP tP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.187 | 11.187 | 11.187 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055707 | 0.055707 | 0.055707 | 0.0 | 0.48 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.32417 | 0.32417 | 0.32417 | 0.0 | 2.78 Other | | 0.07775 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187429 ave 187429 max 187429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187429 Ave neighs/atom = 46.8573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.017853406852, Press = -0.738631891113139 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 251.06058 -15031.296 0 -14901.52 -337.89962 69122.17 29000 256.1305 -15031.936 0 -14899.539 -980.18282 69138.278 Loop time of 12.2551 on 1 procs for 1000 steps with 4000 atoms Performance: 7.050 ns/day, 3.404 hours/ns, 81.599 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 | 11.373 | 11.373 | 11.373 | 0.0 | 92.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11766 | 0.11766 | 0.11766 | 0.0 | 0.96 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.67334 | 0.67334 | 0.67334 | 0.0 | 5.49 Other | | 0.09071 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187513 ave 187513 max 187513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187513 Ave neighs/atom = 46.8783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.026907422241, Press = -0.338255245368843 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 256.1305 -15031.936 0 -14899.539 -980.18282 69138.278 30000 249.63855 -15030.326 0 -14901.285 -1344.832 69173.84 Loop time of 11.3072 on 1 procs for 1000 steps with 4000 atoms Performance: 7.641 ns/day, 3.141 hours/ns, 88.439 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 | 10.825 | 10.825 | 10.825 | 0.0 | 95.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094213 | 0.094213 | 0.094213 | 0.0 | 0.83 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.33191 | 0.33191 | 0.33191 | 0.0 | 2.94 Other | | 0.05647 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187373 ave 187373 max 187373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187373 Ave neighs/atom = 46.8432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.006038279851, Press = -0.516705116914852 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 249.63855 -15030.326 0 -14901.285 -1344.832 69173.84 31000 248.72261 -15032.167 0 -14903.599 -218.528 69110.443 Loop time of 11.6864 on 1 procs for 1000 steps with 4000 atoms Performance: 7.393 ns/day, 3.246 hours/ns, 85.569 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 | 11.133 | 11.133 | 11.133 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12522 | 0.12522 | 0.12522 | 0.0 | 1.07 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.38746 | 0.38746 | 0.38746 | 0.0 | 3.32 Other | | 0.0405 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187408 ave 187408 max 187408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187408 Ave neighs/atom = 46.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.039885172985, Press = 1.11217928880256 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 248.72261 -15032.167 0 -14903.599 -218.528 69110.443 32000 252.53804 -15031.641 0 -14901.101 1739.4873 69044.356 Loop time of 9.3087 on 1 procs for 1000 steps with 4000 atoms Performance: 9.282 ns/day, 2.586 hours/ns, 107.426 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 | 8.8937 | 8.8937 | 8.8937 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085987 | 0.085987 | 0.085987 | 0.0 | 0.92 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2835 | 0.2835 | 0.2835 | 0.0 | 3.05 Other | | 0.04544 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187271 ave 187271 max 187271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187271 Ave neighs/atom = 46.8177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.038828703475, Press = 0.2865008650891 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 252.53804 -15031.641 0 -14901.101 1739.4873 69044.356 33000 253.16572 -15030.896 0 -14900.032 1184.7702 69077.61 Loop time of 9.83363 on 1 procs for 1000 steps with 4000 atoms Performance: 8.786 ns/day, 2.732 hours/ns, 101.692 timesteps/s 55.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.12 | 9.12 | 9.12 | 0.0 | 92.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058825 | 0.058825 | 0.058825 | 0.0 | 0.60 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.58979 | 0.58979 | 0.58979 | 0.0 | 6.00 Other | | 0.06498 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187466 ave 187466 max 187466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187466 Ave neighs/atom = 46.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.798737991496, Press = -0.510011516510756 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 332.00562 -14990.669 0 -14819.051 964.12238 69445.287 34000 335.98176 -14988.519 0 -14814.846 -1266.0919 69544.436 Loop time of 9.41642 on 1 procs for 1000 steps with 4000 atoms Performance: 9.175 ns/day, 2.616 hours/ns, 106.198 timesteps/s 65.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9638 | 8.9638 | 8.9638 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043379 | 0.043379 | 0.043379 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37119 | 0.37119 | 0.37119 | 0.0 | 3.94 Other | | 0.03799 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187525 ave 187525 max 187525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187525 Ave neighs/atom = 46.8813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.801247523929, Press = -2.01993291311538 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 335.98176 -14988.519 0 -14814.846 -1266.0919 69544.436 35000 328.38039 -14986.667 0 -14816.923 150.12791 69500.651 Loop time of 7.77405 on 1 procs for 1000 steps with 4000 atoms Performance: 11.114 ns/day, 2.159 hours/ns, 128.633 timesteps/s 81.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3706 | 7.3706 | 7.3706 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12524 | 0.12524 | 0.12524 | 0.0 | 1.61 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23677 | 0.23677 | 0.23677 | 0.0 | 3.05 Other | | 0.0414 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187542 ave 187542 max 187542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187542 Ave neighs/atom = 46.8855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.803932178438, Press = -0.513702792806502 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 328.38039 -14986.667 0 -14816.923 150.12791 69500.651 36000 334.96664 -14992.105 0 -14818.957 -578.94989 69487.011 Loop time of 9.32975 on 1 procs for 1000 steps with 4000 atoms Performance: 9.261 ns/day, 2.592 hours/ns, 107.184 timesteps/s 68.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9355 | 8.9355 | 8.9355 | 0.0 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087107 | 0.087107 | 0.087107 | 0.0 | 0.93 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25933 | 0.25933 | 0.25933 | 0.0 | 2.78 Other | | 0.04776 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187576 ave 187576 max 187576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187576 Ave neighs/atom = 46.894 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.820168948292, Press = -0.588123213947581 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 334.96664 -14992.105 0 -14818.957 -578.94989 69487.011 37000 330.96191 -14992.052 0 -14820.974 456.80884 69441.101 Loop time of 13.964 on 1 procs for 1000 steps with 4000 atoms Performance: 6.187 ns/day, 3.879 hours/ns, 71.612 timesteps/s 63.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.711 | 13.711 | 13.711 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044563 | 0.044563 | 0.044563 | 0.0 | 0.32 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17527 | 0.17527 | 0.17527 | 0.0 | 1.26 Other | | 0.03339 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187415 ave 187415 max 187415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187415 Ave neighs/atom = 46.8537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.785954650563, Press = 0.171526512781369 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 330.96191 -14992.052 0 -14820.974 456.80884 69441.101 38000 332.70354 -14985.129 0 -14813.151 -1144.3723 69557.978 Loop time of 7.87101 on 1 procs for 1000 steps with 4000 atoms Performance: 10.977 ns/day, 2.186 hours/ns, 127.049 timesteps/s 70.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4273 | 7.4273 | 7.4273 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096532 | 0.096532 | 0.096532 | 0.0 | 1.23 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.28124 | 0.28124 | 0.28124 | 0.0 | 3.57 Other | | 0.06589 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187492 ave 187492 max 187492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187492 Ave neighs/atom = 46.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.801061451715, Press = -0.96946615263517 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 332.70354 -14985.129 0 -14813.151 -1144.3723 69557.978 39000 334.05013 -14990.389 0 -14817.715 -344.11274 69490 Loop time of 7.03316 on 1 procs for 1000 steps with 4000 atoms Performance: 12.285 ns/day, 1.954 hours/ns, 142.184 timesteps/s 73.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6323 | 6.6323 | 6.6323 | 0.0 | 94.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075872 | 0.075872 | 0.075872 | 0.0 | 1.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27175 | 0.27175 | 0.27175 | 0.0 | 3.86 Other | | 0.0532 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187611 ave 187611 max 187611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187611 Ave neighs/atom = 46.9027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879761388417, Press = -0.67086565563488 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 334.05013 -14990.389 0 -14817.715 -344.11274 69490 40000 335.77752 -14991.215 0 -14817.648 418.86141 69453.953 Loop time of 8.18693 on 1 procs for 1000 steps with 4000 atoms Performance: 10.553 ns/day, 2.274 hours/ns, 122.146 timesteps/s 65.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8041 | 7.8041 | 7.8041 | 0.0 | 95.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10318 | 0.10318 | 0.10318 | 0.0 | 1.26 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.21712 | 0.21712 | 0.21712 | 0.0 | 2.65 Other | | 0.06251 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187561 ave 187561 max 187561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187561 Ave neighs/atom = 46.8903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905905684611, Press = 0.685610095864541 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 335.77752 -14991.215 0 -14817.648 418.86141 69453.953 41000 330.71282 -14987.317 0 -14816.368 1815.1982 69432.962 Loop time of 7.42903 on 1 procs for 1000 steps with 4000 atoms Performance: 11.630 ns/day, 2.064 hours/ns, 134.607 timesteps/s 71.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0664 | 7.0664 | 7.0664 | 0.0 | 95.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093481 | 0.093481 | 0.093481 | 0.0 | 1.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17031 | 0.17031 | 0.17031 | 0.0 | 2.29 Other | | 0.0988 | | | 1.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187583 ave 187583 max 187583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187583 Ave neighs/atom = 46.8957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.906684595973, Press = -0.250964966804775 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 330.71282 -14987.317 0 -14816.368 1815.1982 69432.962 42000 329.95586 -14990.479 0 -14819.921 2191.871 69397.292 Loop time of 7.07124 on 1 procs for 1000 steps with 4000 atoms Performance: 12.219 ns/day, 1.964 hours/ns, 141.418 timesteps/s 73.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7018 | 6.7018 | 6.7018 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070809 | 0.070809 | 0.070809 | 0.0 | 1.00 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.25255 | 0.25255 | 0.25255 | 0.0 | 3.57 Other | | 0.04601 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187638 ave 187638 max 187638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187638 Ave neighs/atom = 46.9095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.918806005938, Press = -0.943916947903811 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 329.95586 -14990.479 0 -14819.921 2191.871 69397.292 43000 329.62422 -14987.293 0 -14816.907 -948.03548 69534.4 Loop time of 9.83529 on 1 procs for 1000 steps with 4000 atoms Performance: 8.785 ns/day, 2.732 hours/ns, 101.675 timesteps/s 58.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3405 | 9.3405 | 9.3405 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1105 | 0.1105 | 0.1105 | 0.0 | 1.12 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.28049 | 0.28049 | 0.28049 | 0.0 | 2.85 Other | | 0.1037 | | | 1.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187635 ave 187635 max 187635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187635 Ave neighs/atom = 46.9087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.899968488928, Press = -1.68218534622771 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 329.62422 -14987.293 0 -14816.907 -948.03548 69534.4 44000 331.68705 -14991.244 0 -14819.792 571.05501 69451.62 Loop time of 8.19073 on 1 procs for 1000 steps with 4000 atoms Performance: 10.549 ns/day, 2.275 hours/ns, 122.089 timesteps/s 63.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8097 | 7.8097 | 7.8097 | 0.0 | 95.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066352 | 0.066352 | 0.066352 | 0.0 | 0.81 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.23121 | 0.23121 | 0.23121 | 0.0 | 2.82 Other | | 0.08343 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187506 ave 187506 max 187506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187506 Ave neighs/atom = 46.8765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.885118061385, Press = -1.64533894597641 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 331.68705 -14991.244 0 -14819.792 571.05501 69451.62 45000 339.55437 -14986.964 0 -14811.444 -623.57388 69528.01 Loop time of 7.62963 on 1 procs for 1000 steps with 4000 atoms Performance: 11.324 ns/day, 2.119 hours/ns, 131.068 timesteps/s 73.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2496 | 7.2496 | 7.2496 | 0.0 | 95.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066019 | 0.066019 | 0.066019 | 0.0 | 0.87 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25433 | 0.25433 | 0.25433 | 0.0 | 3.33 Other | | 0.05967 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187518 ave 187518 max 187518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187518 Ave neighs/atom = 46.8795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870797627214, Press = -0.52210871398697 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 339.55437 -14986.964 0 -14811.444 -623.57388 69528.01 46000 332.10088 -14992.492 0 -14820.825 -1372.0078 69511.739 Loop time of 8.11633 on 1 procs for 1000 steps with 4000 atoms Performance: 10.645 ns/day, 2.255 hours/ns, 123.208 timesteps/s 68.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.718 | 7.718 | 7.718 | 0.0 | 95.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058486 | 0.058486 | 0.058486 | 0.0 | 0.72 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.28699 | 0.28699 | 0.28699 | 0.0 | 3.54 Other | | 0.05283 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187566 ave 187566 max 187566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187566 Ave neighs/atom = 46.8915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.899652023946, Press = -0.13761114064162 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 332.10088 -14992.492 0 -14820.825 -1372.0078 69511.739 47000 337.80872 -14990.808 0 -14816.191 966.62763 69436.688 Loop time of 8.79738 on 1 procs for 1000 steps with 4000 atoms Performance: 9.821 ns/day, 2.444 hours/ns, 113.670 timesteps/s 63.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3599 | 8.3599 | 8.3599 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074043 | 0.074043 | 0.074043 | 0.0 | 0.84 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.28601 | 0.28601 | 0.28601 | 0.0 | 3.25 Other | | 0.0774 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187655 ave 187655 max 187655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187655 Ave neighs/atom = 46.9138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874459503608, Press = -0.0510004613605062 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 337.80872 -14990.808 0 -14816.191 966.62763 69436.688 48000 331.32349 -14984.185 0 -14812.92 260.15878 69524.584 Loop time of 9.46912 on 1 procs for 1000 steps with 4000 atoms Performance: 9.124 ns/day, 2.630 hours/ns, 105.606 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 | 9.0212 | 9.0212 | 9.0212 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083555 | 0.083555 | 0.083555 | 0.0 | 0.88 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29898 | 0.29898 | 0.29898 | 0.0 | 3.16 Other | | 0.0654 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187615 ave 187615 max 187615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187615 Ave neighs/atom = 46.9038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.911601437953, Press = 0.127164074119146 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 331.32349 -14984.185 0 -14812.92 260.15878 69524.584 49000 326.42716 -14990.634 0 -14821.9 1594.7399 69414.621 Loop time of 8.00665 on 1 procs for 1000 steps with 4000 atoms Performance: 10.791 ns/day, 2.224 hours/ns, 124.896 timesteps/s 76.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5776 | 7.5776 | 7.5776 | 0.0 | 94.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11795 | 0.11795 | 0.11795 | 0.0 | 1.47 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.22972 | 0.22972 | 0.22972 | 0.0 | 2.87 Other | | 0.0813 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187573 ave 187573 max 187573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187573 Ave neighs/atom = 46.8933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.926337799225, Press = -0.469038463560398 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 326.42716 -14990.634 0 -14821.9 1594.7399 69414.621 50000 328.77225 -14991.448 0 -14821.502 1351.5925 69417.642 Loop time of 9.48026 on 1 procs for 1000 steps with 4000 atoms Performance: 9.114 ns/day, 2.633 hours/ns, 105.482 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 | 8.9702 | 8.9702 | 8.9702 | 0.0 | 94.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18025 | 0.18025 | 0.18025 | 0.0 | 1.90 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25965 | 0.25965 | 0.25965 | 0.0 | 2.74 Other | | 0.0701 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187620 ave 187620 max 187620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187620 Ave neighs/atom = 46.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.897024564177, Press = -0.666805942519523 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 328.77225 -14991.448 0 -14821.502 1351.5925 69417.642 51000 328.73648 -14988.242 0 -14818.314 -630.20185 69518.509 Loop time of 8.666 on 1 procs for 1000 steps with 4000 atoms Performance: 9.970 ns/day, 2.407 hours/ns, 115.393 timesteps/s 67.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.273 | 8.273 | 8.273 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11055 | 0.11055 | 0.11055 | 0.0 | 1.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22357 | 0.22357 | 0.22357 | 0.0 | 2.58 Other | | 0.05887 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187648 ave 187648 max 187648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187648 Ave neighs/atom = 46.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.924545046893, Press = -0.439350382254004 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 328.73648 -14988.242 0 -14818.314 -630.20185 69518.509 52000 339.96839 -14991.913 0 -14816.18 775.85078 69443.689 Loop time of 8.61856 on 1 procs for 1000 steps with 4000 atoms Performance: 10.025 ns/day, 2.394 hours/ns, 116.029 timesteps/s 62.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2114 | 8.2114 | 8.2114 | 0.0 | 95.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10655 | 0.10655 | 0.10655 | 0.0 | 1.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23831 | 0.23831 | 0.23831 | 0.0 | 2.77 Other | | 0.06226 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187538 ave 187538 max 187538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187538 Ave neighs/atom = 46.8845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.921491730341, Press = 0.146765978043699 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 339.96839 -14991.913 0 -14816.18 775.85078 69443.689 53000 330.6658 -14991.572 0 -14820.647 418.35456 69449.765 Loop time of 8.91705 on 1 procs for 1000 steps with 4000 atoms Performance: 9.689 ns/day, 2.477 hours/ns, 112.145 timesteps/s 64.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.463 | 8.463 | 8.463 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059942 | 0.059942 | 0.059942 | 0.0 | 0.67 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.29203 | 0.29203 | 0.29203 | 0.0 | 3.27 Other | | 0.1021 | | | 1.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187590 ave 187590 max 187590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187590 Ave neighs/atom = 46.8975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917537727603, Press = -0.894661900816894 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 330.6658 -14991.572 0 -14820.647 418.35456 69449.765 54000 331.16194 -14991.004 0 -14819.823 -233.48808 69481.592 Loop time of 7.8874 on 1 procs for 1000 steps with 4000 atoms Performance: 10.954 ns/day, 2.191 hours/ns, 126.784 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 | 7.4679 | 7.4679 | 7.4679 | 0.0 | 94.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076112 | 0.076112 | 0.076112 | 0.0 | 0.96 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.28498 | 0.28498 | 0.28498 | 0.0 | 3.61 Other | | 0.05842 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187557 ave 187557 max 187557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187557 Ave neighs/atom = 46.8892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.889463340398, Press = -0.605068771181364 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 331.16194 -14991.004 0 -14819.823 -233.48808 69481.592 55000 331.49025 -14988.915 0 -14817.564 683.93399 69467.826 Loop time of 10.7709 on 1 procs for 1000 steps with 4000 atoms Performance: 8.022 ns/day, 2.992 hours/ns, 92.843 timesteps/s 52.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.139 | 10.139 | 10.139 | 0.0 | 94.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15512 | 0.15512 | 0.15512 | 0.0 | 1.44 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.40274 | 0.40274 | 0.40274 | 0.0 | 3.74 Other | | 0.07352 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187538 ave 187538 max 187538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187538 Ave neighs/atom = 46.8845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89358782855, Press = 0.618238732195079 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 331.49025 -14988.915 0 -14817.564 683.93399 69467.826 56000 333.71721 -14989.2 0 -14816.698 3003.5953 69376.502 Loop time of 8.06325 on 1 procs for 1000 steps with 4000 atoms Performance: 10.715 ns/day, 2.240 hours/ns, 124.019 timesteps/s 69.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6078 | 7.6078 | 7.6078 | 0.0 | 94.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12516 | 0.12516 | 0.12516 | 0.0 | 1.55 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.2604 | 0.2604 | 0.2604 | 0.0 | 3.23 Other | | 0.0698 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187545 ave 187545 max 187545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187545 Ave neighs/atom = 46.8862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.865106742583, Press = -0.515492237997291 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 333.71721 -14989.2 0 -14816.698 3003.5953 69376.502 57000 323.42102 -14988.765 0 -14821.585 827.16021 69455.982 Loop time of 7.56913 on 1 procs for 1000 steps with 4000 atoms Performance: 11.415 ns/day, 2.103 hours/ns, 132.116 timesteps/s 77.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0375 | 7.0375 | 7.0375 | 0.0 | 92.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08659 | 0.08659 | 0.08659 | 0.0 | 1.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35062 | 0.35062 | 0.35062 | 0.0 | 4.63 Other | | 0.09443 | | | 1.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187578 ave 187578 max 187578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187578 Ave neighs/atom = 46.8945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.856491327592, Press = -0.613721882489285 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 323.42102 -14988.765 0 -14821.585 827.16021 69455.982 58000 330.69931 -14984.664 0 -14813.721 -495.18434 69541.221 Loop time of 7.99124 on 1 procs for 1000 steps with 4000 atoms Performance: 10.812 ns/day, 2.220 hours/ns, 125.137 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 | 7.4735 | 7.4735 | 7.4735 | 0.0 | 93.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097258 | 0.097258 | 0.097258 | 0.0 | 1.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.36588 | 0.36588 | 0.36588 | 0.0 | 4.58 Other | | 0.0546 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187692 ave 187692 max 187692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187692 Ave neighs/atom = 46.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.856089389223, Press = -0.19850143262356 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 330.69931 -14984.664 0 -14813.721 -495.18434 69541.221 59000 329.05753 -14990.283 0 -14820.19 -1692.3672 69543.273 Loop time of 9.86207 on 1 procs for 1000 steps with 4000 atoms Performance: 8.761 ns/day, 2.739 hours/ns, 101.399 timesteps/s 56.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4046 | 9.4046 | 9.4046 | 0.0 | 95.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15273 | 0.15273 | 0.15273 | 0.0 | 1.55 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.22775 | 0.22775 | 0.22775 | 0.0 | 2.31 Other | | 0.0769 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187542 ave 187542 max 187542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187542 Ave neighs/atom = 46.8855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.885817926376, Press = -0.357167564292644 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 329.05753 -14990.283 0 -14820.19 -1692.3672 69543.273 60000 342.80095 -14990.404 0 -14813.206 1248.3885 69442.385 Loop time of 9.07854 on 1 procs for 1000 steps with 4000 atoms Performance: 9.517 ns/day, 2.522 hours/ns, 110.150 timesteps/s 67.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6539 | 8.6539 | 8.6539 | 0.0 | 95.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097873 | 0.097873 | 0.097873 | 0.0 | 1.08 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.27221 | 0.27221 | 0.27221 | 0.0 | 3.00 Other | | 0.05452 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187540 ave 187540 max 187540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187540 Ave neighs/atom = 46.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.927900209487, Press = 0.507102130877842 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 342.80095 -14990.404 0 -14813.206 1248.3885 69442.385 61000 339.1442 -14985.751 0 -14810.444 1100.9821 69484.545 Loop time of 8.08237 on 1 procs for 1000 steps with 4000 atoms Performance: 10.690 ns/day, 2.245 hours/ns, 123.726 timesteps/s 69.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5958 | 7.5958 | 7.5958 | 0.0 | 93.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10639 | 0.10639 | 0.10639 | 0.0 | 1.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28186 | 0.28186 | 0.28186 | 0.0 | 3.49 Other | | 0.09826 | | | 1.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187621 ave 187621 max 187621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187621 Ave neighs/atom = 46.9053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.925188482417, Press = 0.0533817404128053 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 339.1442 -14985.751 0 -14810.444 1100.9821 69484.545 62000 334.22534 -14991.984 0 -14819.219 -629.8266 69491.481 Loop time of 8.92598 on 1 procs for 1000 steps with 4000 atoms Performance: 9.680 ns/day, 2.479 hours/ns, 112.032 timesteps/s 62.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4618 | 8.4618 | 8.4618 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10748 | 0.10748 | 0.10748 | 0.0 | 1.20 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.25133 | 0.25133 | 0.25133 | 0.0 | 2.82 Other | | 0.1053 | | | 1.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187539 ave 187539 max 187539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187539 Ave neighs/atom = 46.8847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.950587286377, Press = -0.464886238329235 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 334.22534 -14991.984 0 -14819.219 -629.8266 69491.481 63000 329.81644 -14985.91 0 -14815.424 212.25352 69504.951 Loop time of 7.94473 on 1 procs for 1000 steps with 4000 atoms Performance: 10.875 ns/day, 2.207 hours/ns, 125.870 timesteps/s 65.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5338 | 7.5338 | 7.5338 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049291 | 0.049291 | 0.049291 | 0.0 | 0.62 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.31811 | 0.31811 | 0.31811 | 0.0 | 4.00 Other | | 0.04347 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187620 ave 187620 max 187620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187620 Ave neighs/atom = 46.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.932367173622, Press = 0.397787974151278 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 329.81644 -14985.91 0 -14815.424 212.25352 69504.951 64000 327.85164 -14992.488 0 -14823.018 1062.4735 69427.89 Loop time of 7.19988 on 1 procs for 1000 steps with 4000 atoms Performance: 12.000 ns/day, 2.000 hours/ns, 138.891 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 | 6.8858 | 6.8858 | 6.8858 | 0.0 | 95.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078933 | 0.078933 | 0.078933 | 0.0 | 1.10 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.18874 | 0.18874 | 0.18874 | 0.0 | 2.62 Other | | 0.04639 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187604 ave 187604 max 187604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187604 Ave neighs/atom = 46.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.925175418319, Press = -0.939795514969206 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 327.85164 -14992.488 0 -14823.018 1062.4735 69427.89 65000 331.17288 -14987.194 0 -14816.007 -863.54856 69540.225 Loop time of 6.39677 on 1 procs for 1000 steps with 4000 atoms Performance: 13.507 ns/day, 1.777 hours/ns, 156.329 timesteps/s 80.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0632 | 6.0632 | 6.0632 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05 | 0.05 | 0.05 | 0.0 | 0.78 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.19967 | 0.19967 | 0.19967 | 0.0 | 3.12 Other | | 0.08389 | | | 1.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187513 ave 187513 max 187513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187513 Ave neighs/atom = 46.8783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917850645189, Press = 0.122748715818994 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 331.17288 -14987.194 0 -14816.007 -863.54856 69540.225 66000 333.99816 -14992.472 0 -14819.824 1446.6965 69411.917 Loop time of 6.73071 on 1 procs for 1000 steps with 4000 atoms Performance: 12.837 ns/day, 1.870 hours/ns, 148.573 timesteps/s 77.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3987 | 6.3987 | 6.3987 | 0.0 | 95.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077252 | 0.077252 | 0.077252 | 0.0 | 1.15 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.21167 | 0.21167 | 0.21167 | 0.0 | 3.14 Other | | 0.04306 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187544 ave 187544 max 187544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187544 Ave neighs/atom = 46.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890700428397, Press = -0.0196634537149157 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 333.99816 -14992.472 0 -14819.824 1446.6965 69411.917 67000 333.36903 -14987.479 0 -14815.157 1768.0993 69443.144 Loop time of 6.61417 on 1 procs for 1000 steps with 4000 atoms Performance: 13.063 ns/day, 1.837 hours/ns, 151.190 timesteps/s 80.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2689 | 6.2689 | 6.2689 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071206 | 0.071206 | 0.071206 | 0.0 | 1.08 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.2158 | 0.2158 | 0.2158 | 0.0 | 3.26 Other | | 0.05822 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187541 ave 187541 max 187541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187541 Ave neighs/atom = 46.8852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882193893108, Press = -0.825958746794031 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 333.36903 -14987.479 0 -14815.157 1768.0993 69443.144 68000 325.68113 -14989.303 0 -14820.954 246.73714 69479.597 Loop time of 5.60118 on 1 procs for 1000 steps with 4000 atoms Performance: 15.425 ns/day, 1.556 hours/ns, 178.534 timesteps/s 86.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3087 | 5.3087 | 5.3087 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046668 | 0.046668 | 0.046668 | 0.0 | 0.83 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20118 | 0.20118 | 0.20118 | 0.0 | 3.59 Other | | 0.04462 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187537 ave 187537 max 187537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187537 Ave neighs/atom = 46.8843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.900681117169, Press = -0.918399819829319 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 325.68113 -14989.303 0 -14820.954 246.73714 69479.597 69000 337.94783 -14990.921 0 -14816.232 802.7718 69452.965 Loop time of 8.17477 on 1 procs for 1000 steps with 4000 atoms Performance: 10.569 ns/day, 2.271 hours/ns, 122.328 timesteps/s 64.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7823 | 7.7823 | 7.7823 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10347 | 0.10347 | 0.10347 | 0.0 | 1.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23498 | 0.23498 | 0.23498 | 0.0 | 2.87 Other | | 0.05403 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187563 ave 187563 max 187563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187563 Ave neighs/atom = 46.8907 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.926537547073, Press = -0.427993659936141 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 337.94783 -14990.921 0 -14816.232 802.7718 69452.965 70000 335.39934 -14989.88 0 -14816.508 -121.2443 69492.228 Loop time of 6.07686 on 1 procs for 1000 steps with 4000 atoms Performance: 14.218 ns/day, 1.688 hours/ns, 164.559 timesteps/s 80.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7749 | 5.7749 | 5.7749 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048474 | 0.048474 | 0.048474 | 0.0 | 0.80 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.19246 | 0.19246 | 0.19246 | 0.0 | 3.17 Other | | 0.06102 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187484 ave 187484 max 187484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187484 Ave neighs/atom = 46.871 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.931194382347, Press = -0.650029199364868 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 335.39934 -14989.88 0 -14816.508 -121.2443 69492.228 71000 334.17031 -14987.715 0 -14814.979 731.22986 69477.882 Loop time of 7.2158 on 1 procs for 1000 steps with 4000 atoms Performance: 11.974 ns/day, 2.004 hours/ns, 138.585 timesteps/s 75.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8695 | 6.8695 | 6.8695 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061112 | 0.061112 | 0.061112 | 0.0 | 0.85 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22251 | 0.22251 | 0.22251 | 0.0 | 3.08 Other | | 0.06261 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187369 ave 187369 max 187369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187369 Ave neighs/atom = 46.8422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.926357583125, Press = -0.00261532740027393 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 334.17031 -14987.715 0 -14814.979 731.22986 69477.882 72000 330.87072 -14988.442 0 -14817.411 126.83437 69492.51 Loop time of 6.66897 on 1 procs for 1000 steps with 4000 atoms Performance: 12.956 ns/day, 1.852 hours/ns, 149.948 timesteps/s 80.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3524 | 6.3524 | 6.3524 | 0.0 | 95.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0508 | 0.0508 | 0.0508 | 0.0 | 0.76 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22342 | 0.22342 | 0.22342 | 0.0 | 3.35 Other | | 0.04235 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187608 ave 187608 max 187608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187608 Ave neighs/atom = 46.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.916721412755, Press = -0.326927295683566 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 330.87072 -14988.442 0 -14817.411 126.83437 69492.51 73000 330.68376 -14987.506 0 -14816.572 306.10033 69493.084 Loop time of 7.1769 on 1 procs for 1000 steps with 4000 atoms Performance: 12.039 ns/day, 1.994 hours/ns, 139.336 timesteps/s 77.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7734 | 6.7734 | 6.7734 | 0.0 | 94.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076974 | 0.076974 | 0.076974 | 0.0 | 1.07 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.25372 | 0.25372 | 0.25372 | 0.0 | 3.54 Other | | 0.0728 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187520 ave 187520 max 187520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187520 Ave neighs/atom = 46.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893469481588, Press = -0.0392987275674654 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 330.68376 -14987.506 0 -14816.572 306.10033 69493.084 74000 336.17702 -14984.987 0 -14811.214 106.29042 69529.442 Loop time of 7.02391 on 1 procs for 1000 steps with 4000 atoms Performance: 12.301 ns/day, 1.951 hours/ns, 142.371 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 | 6.6219 | 6.6219 | 6.6219 | 0.0 | 94.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063601 | 0.063601 | 0.063601 | 0.0 | 0.91 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29563 | 0.29563 | 0.29563 | 0.0 | 4.21 Other | | 0.04273 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187538 ave 187538 max 187538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187538 Ave neighs/atom = 46.8845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.899689414807, Press = -0.238262508532047 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 336.17702 -14984.987 0 -14811.214 106.29042 69529.442 75000 327.70319 -14992.68 0 -14823.287 973.51885 69422.905 Loop time of 6.6049 on 1 procs for 1000 steps with 4000 atoms Performance: 13.081 ns/day, 1.835 hours/ns, 151.403 timesteps/s 80.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2774 | 6.2774 | 6.2774 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069436 | 0.069436 | 0.069436 | 0.0 | 1.05 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.18755 | 0.18755 | 0.18755 | 0.0 | 2.84 Other | | 0.07046 | | | 1.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187548 ave 187548 max 187548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187548 Ave neighs/atom = 46.887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.919485626497, Press = -0.223288258817833 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 327.70319 -14992.68 0 -14823.287 973.51885 69422.905 76000 338.6228 -14989.73 0 -14814.692 -117.86192 69488.468 Loop time of 7.11027 on 1 procs for 1000 steps with 4000 atoms Performance: 12.151 ns/day, 1.975 hours/ns, 140.642 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 | 6.798 | 6.798 | 6.798 | 0.0 | 95.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069454 | 0.069454 | 0.069454 | 0.0 | 0.98 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18403 | 0.18403 | 0.18403 | 0.0 | 2.59 Other | | 0.05878 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187463 ave 187463 max 187463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187463 Ave neighs/atom = 46.8657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.909306220585, Press = 0.226809231440919 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 338.6228 -14989.73 0 -14814.692 -117.86192 69488.468 77000 338.16968 -14992.838 0 -14818.035 1437.1766 69414.67 Loop time of 6.272 on 1 procs for 1000 steps with 4000 atoms Performance: 13.776 ns/day, 1.742 hours/ns, 159.439 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 | 5.9655 | 5.9655 | 5.9655 | 0.0 | 95.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058773 | 0.058773 | 0.058773 | 0.0 | 0.94 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2071 | 0.2071 | 0.2071 | 0.0 | 3.30 Other | | 0.04062 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187620 ave 187620 max 187620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187620 Ave neighs/atom = 46.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890366205697, Press = -0.566629787112957 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 338.16968 -14992.838 0 -14818.035 1437.1766 69414.67 78000 331.58519 -14988.92 0 -14817.52 -342.23142 69502.17 Loop time of 7.32996 on 1 procs for 1000 steps with 4000 atoms Performance: 11.787 ns/day, 2.036 hours/ns, 136.426 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 | 6.9361 | 6.9361 | 6.9361 | 0.0 | 94.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057562 | 0.057562 | 0.057562 | 0.0 | 0.79 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.26833 | 0.26833 | 0.26833 | 0.0 | 3.66 Other | | 0.06788 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187535 ave 187535 max 187535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187535 Ave neighs/atom = 46.8837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.871138945328, Press = -0.00278426568643119 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 331.58519 -14988.92 0 -14817.52 -342.23142 69502.17 79000 340.72297 -14990.356 0 -14814.232 -580.47801 69506.871 Loop time of 6.80479 on 1 procs for 1000 steps with 4000 atoms Performance: 12.697 ns/day, 1.890 hours/ns, 146.955 timesteps/s 75.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4519 | 6.4519 | 6.4519 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068299 | 0.068299 | 0.068299 | 0.0 | 1.00 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24029 | 0.24029 | 0.24029 | 0.0 | 3.53 Other | | 0.04426 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187610 ave 187610 max 187610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187610 Ave neighs/atom = 46.9025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.897348503511, Press = -0.0265770390388852 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 340.72297 -14990.356 0 -14814.232 -580.47801 69506.871 80000 332.9225 -14985.134 0 -14813.042 292.20131 69510.553 Loop time of 7.22046 on 1 procs for 1000 steps with 4000 atoms Performance: 11.966 ns/day, 2.006 hours/ns, 138.495 timesteps/s 74.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7203 | 6.7203 | 6.7203 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066581 | 0.066581 | 0.066581 | 0.0 | 0.92 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.37398 | 0.37398 | 0.37398 | 0.0 | 5.18 Other | | 0.0596 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187582 ave 187582 max 187582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187582 Ave neighs/atom = 46.8955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.896930594367, Press = -0.199149448428535 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 332.9225 -14985.134 0 -14813.042 292.20131 69510.553 81000 335.86627 -14989.937 0 -14816.324 517.20517 69468.593 Loop time of 6.12102 on 1 procs for 1000 steps with 4000 atoms Performance: 14.115 ns/day, 1.700 hours/ns, 163.372 timesteps/s 80.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8537 | 5.8537 | 5.8537 | 0.0 | 95.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037827 | 0.037827 | 0.037827 | 0.0 | 0.62 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19736 | 0.19736 | 0.19736 | 0.0 | 3.22 Other | | 0.03214 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187597 ave 187597 max 187597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187597 Ave neighs/atom = 46.8993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.903341216393, Press = -0.444231848529342 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 335.86627 -14989.937 0 -14816.324 517.20517 69468.593 82000 334.91304 -14985.012 0 -14811.891 -235.03114 69529.143 Loop time of 5.57028 on 1 procs for 1000 steps with 4000 atoms Performance: 15.511 ns/day, 1.547 hours/ns, 179.524 timesteps/s 96.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3081 | 5.3081 | 5.3081 | 0.0 | 95.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050341 | 0.050341 | 0.050341 | 0.0 | 0.90 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17172 | 0.17172 | 0.17172 | 0.0 | 3.08 Other | | 0.04012 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187498 ave 187498 max 187498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187498 Ave neighs/atom = 46.8745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.914373175022, Press = -0.00107235688511956 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 334.91304 -14985.012 0 -14811.891 -235.03114 69529.143 83000 333.2238 -14991.67 0 -14819.423 706.63372 69447.734 Loop time of 5.3857 on 1 procs for 1000 steps with 4000 atoms Performance: 16.042 ns/day, 1.496 hours/ns, 185.677 timesteps/s 98.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1375 | 5.1375 | 5.1375 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045655 | 0.045655 | 0.045655 | 0.0 | 0.85 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16535 | 0.16535 | 0.16535 | 0.0 | 3.07 Other | | 0.03716 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187506 ave 187506 max 187506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187506 Ave neighs/atom = 46.8765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.911441428641, Press = -0.579916148872006 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 333.2238 -14991.67 0 -14819.423 706.63372 69447.734 84000 342.50416 -14988.888 0 -14811.844 -1049.0447 69535.152 Loop time of 5.80604 on 1 procs for 1000 steps with 4000 atoms Performance: 14.881 ns/day, 1.613 hours/ns, 172.235 timesteps/s 86.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5319 | 5.5319 | 5.5319 | 0.0 | 95.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044127 | 0.044127 | 0.044127 | 0.0 | 0.76 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17507 | 0.17507 | 0.17507 | 0.0 | 3.02 Other | | 0.05492 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187522 ave 187522 max 187522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187522 Ave neighs/atom = 46.8805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.91636793554, Press = -0.584334163340255 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 342.50416 -14988.888 0 -14811.844 -1049.0447 69535.152 85000 334.02604 -14990.129 0 -14817.467 -1578.4012 69542.688 Loop time of 5.54935 on 1 procs for 1000 steps with 4000 atoms Performance: 15.569 ns/day, 1.541 hours/ns, 180.201 timesteps/s 88.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2814 | 5.2814 | 5.2814 | 0.0 | 95.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038983 | 0.038983 | 0.038983 | 0.0 | 0.70 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.16327 | 0.16327 | 0.16327 | 0.0 | 2.94 Other | | 0.06565 | | | 1.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187611 ave 187611 max 187611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187611 Ave neighs/atom = 46.9027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.916268113738, Press = -0.260795943815995 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 334.02604 -14990.129 0 -14817.467 -1578.4012 69542.688 86000 328.61704 -14991.877 0 -14822.011 325.52877 69454.676 Loop time of 5.41986 on 1 procs for 1000 steps with 4000 atoms Performance: 15.941 ns/day, 1.506 hours/ns, 184.506 timesteps/s 88.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1981 | 5.1981 | 5.1981 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038769 | 0.038769 | 0.038769 | 0.0 | 0.72 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14372 | 0.14372 | 0.14372 | 0.0 | 2.65 Other | | 0.03923 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187527 ave 187527 max 187527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187527 Ave neighs/atom = 46.8817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.90380185173, Press = -0.242482900327847 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 328.61704 -14991.877 0 -14822.011 325.52877 69454.676 87000 332.49442 -14987.438 0 -14815.568 1042.9624 69460.017 Loop time of 5.66318 on 1 procs for 1000 steps with 4000 atoms Performance: 15.256 ns/day, 1.573 hours/ns, 176.579 timesteps/s 87.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3978 | 5.3978 | 5.3978 | 0.0 | 95.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042883 | 0.042883 | 0.042883 | 0.0 | 0.76 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1584 | 0.1584 | 0.1584 | 0.0 | 2.80 Other | | 0.06408 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187417 ave 187417 max 187417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187417 Ave neighs/atom = 46.8543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893826897858, Press = -0.889400909510487 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 332.49442 -14987.438 0 -14815.568 1042.9624 69460.017 88000 333.37014 -14993.718 0 -14821.395 -1213.4064 69493.379 Loop time of 5.39815 on 1 procs for 1000 steps with 4000 atoms Performance: 16.005 ns/day, 1.499 hours/ns, 185.249 timesteps/s 91.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1493 | 5.1493 | 5.1493 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04391 | 0.04391 | 0.04391 | 0.0 | 0.81 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16871 | 0.16871 | 0.16871 | 0.0 | 3.13 Other | | 0.03625 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187615 ave 187615 max 187615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187615 Ave neighs/atom = 46.9038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890620545169, Press = -0.338566419476659 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 333.37014 -14993.718 0 -14821.395 -1213.4064 69493.379 89000 342.32452 -14991.093 0 -14814.142 -2307.4177 69565.189 Loop time of 6.48868 on 1 procs for 1000 steps with 4000 atoms Performance: 13.315 ns/day, 1.802 hours/ns, 154.115 timesteps/s 87.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1556 | 6.1556 | 6.1556 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066739 | 0.066739 | 0.066739 | 0.0 | 1.03 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.22361 | 0.22361 | 0.22361 | 0.0 | 3.45 Other | | 0.04272 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187583 ave 187583 max 187583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187583 Ave neighs/atom = 46.8957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.884370272904, Press = -0.415555980873552 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 342.32452 -14991.093 0 -14814.142 -2307.4177 69565.189 90000 331.10396 -14990.443 0 -14819.291 346.32853 69470.34 Loop time of 6.81693 on 1 procs for 1000 steps with 4000 atoms Performance: 12.674 ns/day, 1.894 hours/ns, 146.694 timesteps/s 72.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5806 | 6.5806 | 6.5806 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03572 | 0.03572 | 0.03572 | 0.0 | 0.52 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15804 | 0.15804 | 0.15804 | 0.0 | 2.32 Other | | 0.04252 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187417 ave 187417 max 187417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187417 Ave neighs/atom = 46.8543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.901218188291, Press = -0.265805275846893 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 331.10396 -14990.443 0 -14819.291 346.32853 69470.34 91000 329.3928 -14987.465 0 -14817.198 -989.56403 69543.084 Loop time of 6.27832 on 1 procs for 1000 steps with 4000 atoms Performance: 13.762 ns/day, 1.744 hours/ns, 159.278 timesteps/s 82.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.037 | 6.037 | 6.037 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044414 | 0.044414 | 0.044414 | 0.0 | 0.71 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16074 | 0.16074 | 0.16074 | 0.0 | 2.56 Other | | 0.03613 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187510 ave 187510 max 187510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187510 Ave neighs/atom = 46.8775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.912472156917, Press = 0.0609493064617163 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 329.3928 -14987.465 0 -14817.198 -989.56403 69543.084 92000 326.80481 -14988.16 0 -14819.231 527.31939 69477.046 Loop time of 6.87652 on 1 procs for 1000 steps with 4000 atoms Performance: 12.564 ns/day, 1.910 hours/ns, 145.422 timesteps/s 70.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5867 | 6.5867 | 6.5867 | 0.0 | 95.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051538 | 0.051538 | 0.051538 | 0.0 | 0.75 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.17359 | 0.17359 | 0.17359 | 0.0 | 2.52 Other | | 0.06472 | | | 0.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187669 ave 187669 max 187669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187669 Ave neighs/atom = 46.9173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.896500000901, Press = 0.0510141775977811 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 326.80481 -14988.16 0 -14819.231 527.31939 69477.046 93000 328.6033 -14987.117 0 -14817.258 1386.3551 69461.544 Loop time of 6.05122 on 1 procs for 1000 steps with 4000 atoms Performance: 14.278 ns/day, 1.681 hours/ns, 165.256 timesteps/s 80.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7559 | 5.7559 | 5.7559 | 0.0 | 95.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070932 | 0.070932 | 0.070932 | 0.0 | 1.17 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.19101 | 0.19101 | 0.19101 | 0.0 | 3.16 Other | | 0.03333 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187512 ave 187512 max 187512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187512 Ave neighs/atom = 46.878 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.884425644555, Press = -0.00595708116043944 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 328.6033 -14987.117 0 -14817.258 1386.3551 69461.544 94000 335.68816 -14986.83 0 -14813.309 813.46413 69484.417 Loop time of 7.5227 on 1 procs for 1000 steps with 4000 atoms Performance: 11.485 ns/day, 2.090 hours/ns, 132.931 timesteps/s 66.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1965 | 7.1965 | 7.1965 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070949 | 0.070949 | 0.070949 | 0.0 | 0.94 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.21112 | 0.21112 | 0.21112 | 0.0 | 2.81 Other | | 0.04406 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187719 ave 187719 max 187719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187719 Ave neighs/atom = 46.9297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892788120911, Press = -0.372142470122041 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 335.68816 -14986.83 0 -14813.309 813.46413 69484.417 95000 337.10532 -14991.048 0 -14816.794 -854.25505 69514.213 Loop time of 6.85111 on 1 procs for 1000 steps with 4000 atoms Performance: 12.611 ns/day, 1.903 hours/ns, 145.962 timesteps/s 77.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5465 | 6.5465 | 6.5465 | 0.0 | 95.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058758 | 0.058758 | 0.058758 | 0.0 | 0.86 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20665 | 0.20665 | 0.20665 | 0.0 | 3.02 Other | | 0.03916 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187565 ave 187565 max 187565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187565 Ave neighs/atom = 46.8912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.896255210964, Press = -0.386258526126996 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 337.10532 -14991.048 0 -14816.794 -854.25505 69514.213 96000 339.92035 -14991.714 0 -14816.005 433.68571 69453.598 Loop time of 5.58824 on 1 procs for 1000 steps with 4000 atoms Performance: 15.461 ns/day, 1.552 hours/ns, 178.947 timesteps/s 93.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3366 | 5.3366 | 5.3366 | 0.0 | 95.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042077 | 0.042077 | 0.042077 | 0.0 | 0.75 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15538 | 0.15538 | 0.15538 | 0.0 | 2.78 Other | | 0.05414 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187495 ave 187495 max 187495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187495 Ave neighs/atom = 46.8738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.918455918338, Press = -0.180787877578778 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 339.92035 -14991.714 0 -14816.005 433.68571 69453.598 97000 326.33212 -14989.347 0 -14820.662 276.61351 69474.13 Loop time of 6.59506 on 1 procs for 1000 steps with 4000 atoms Performance: 13.101 ns/day, 1.832 hours/ns, 151.629 timesteps/s 79.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3144 | 6.3144 | 6.3144 | 0.0 | 95.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061143 | 0.061143 | 0.061143 | 0.0 | 0.93 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.18315 | 0.18315 | 0.18315 | 0.0 | 2.78 Other | | 0.03632 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187647 ave 187647 max 187647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187647 Ave neighs/atom = 46.9117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.934865159461, Press = 0.0159990176236625 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 326.33212 -14989.347 0 -14820.662 276.61351 69474.13 98000 335.14627 -14990.709 0 -14817.468 -545.17386 69496.492 Loop time of 5.74247 on 1 procs for 1000 steps with 4000 atoms Performance: 15.046 ns/day, 1.595 hours/ns, 174.141 timesteps/s 87.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4619 | 5.4619 | 5.4619 | 0.0 | 95.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060578 | 0.060578 | 0.060578 | 0.0 | 1.05 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18255 | 0.18255 | 0.18255 | 0.0 | 3.18 Other | | 0.0374 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187558 ave 187558 max 187558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187558 Ave neighs/atom = 46.8895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.942984107648, Press = -0.465554022664515 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 335.14627 -14990.709 0 -14817.468 -545.17386 69496.492 99000 328.19898 -14986.558 0 -14816.908 -713.30324 69541.52 Loop time of 5.36743 on 1 procs for 1000 steps with 4000 atoms Performance: 16.097 ns/day, 1.491 hours/ns, 186.309 timesteps/s 94.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1309 | 5.1309 | 5.1309 | 0.0 | 95.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041924 | 0.041924 | 0.041924 | 0.0 | 0.78 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.15602 | 0.15602 | 0.15602 | 0.0 | 2.91 Other | | 0.03861 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187482 ave 187482 max 187482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187482 Ave neighs/atom = 46.8705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.932568741235, Press = -0.231584955908675 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 328.19898 -14986.558 0 -14816.908 -713.30324 69541.52 100000 324.03037 -14990.208 0 -14822.713 1669.5812 69424.858 Loop time of 5.55346 on 1 procs for 1000 steps with 4000 atoms Performance: 15.558 ns/day, 1.543 hours/ns, 180.068 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 | 5.2743 | 5.2743 | 5.2743 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062024 | 0.062024 | 0.062024 | 0.0 | 1.12 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17714 | 0.17714 | 0.17714 | 0.0 | 3.19 Other | | 0.03995 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187630 ave 187630 max 187630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187630 Ave neighs/atom = 46.9075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923322133849, Press = 0.0770766144674392 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 324.03037 -14990.208 0 -14822.713 1669.5812 69424.858 101000 334.44339 -14986.885 0 -14814.007 1126.9308 69468.366 Loop time of 5.42364 on 1 procs for 1000 steps with 4000 atoms Performance: 15.930 ns/day, 1.507 hours/ns, 184.378 timesteps/s 88.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2058 | 5.2058 | 5.2058 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04073 | 0.04073 | 0.04073 | 0.0 | 0.75 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14506 | 0.14506 | 0.14506 | 0.0 | 2.67 Other | | 0.032 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187437 ave 187437 max 187437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187437 Ave neighs/atom = 46.8593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917019029411, Press = -0.365929695215946 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 334.44339 -14986.885 0 -14814.007 1126.9308 69468.366 102000 330.52339 -14988.643 0 -14817.791 1005.412 69462.357 Loop time of 5.70417 on 1 procs for 1000 steps with 4000 atoms Performance: 15.147 ns/day, 1.584 hours/ns, 175.310 timesteps/s 92.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.443 | 5.443 | 5.443 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043475 | 0.043475 | 0.043475 | 0.0 | 0.76 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.18197 | 0.18197 | 0.18197 | 0.0 | 3.19 Other | | 0.03572 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187563 ave 187563 max 187563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187563 Ave neighs/atom = 46.8907 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.908226126527, Press = -0.480786859388085 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 330.52339 -14988.643 0 -14817.791 1005.412 69462.357 103000 331.61576 -14989.802 0 -14818.386 197.80666 69478.232 Loop time of 5.57282 on 1 procs for 1000 steps with 4000 atoms Performance: 15.504 ns/day, 1.548 hours/ns, 179.442 timesteps/s 95.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3216 | 5.3216 | 5.3216 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046836 | 0.046836 | 0.046836 | 0.0 | 0.84 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.16471 | 0.16471 | 0.16471 | 0.0 | 2.96 Other | | 0.03967 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187617 ave 187617 max 187617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187617 Ave neighs/atom = 46.9042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.901238246302, Press = -0.27147150971909 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 331.61576 -14989.802 0 -14818.386 197.80666 69478.232 104000 332.79613 -14991.322 0 -14819.296 976.18261 69436.816 Loop time of 5.70283 on 1 procs for 1000 steps with 4000 atoms Performance: 15.150 ns/day, 1.584 hours/ns, 175.352 timesteps/s 84.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4838 | 5.4838 | 5.4838 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051936 | 0.051936 | 0.051936 | 0.0 | 0.91 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.13806 | 0.13806 | 0.13806 | 0.0 | 2.42 Other | | 0.02897 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187671 ave 187671 max 187671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187671 Ave neighs/atom = 46.9177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.909752788067, Press = -0.221414225436842 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 332.79613 -14991.322 0 -14819.296 976.18261 69436.816 105000 335.65541 -14990.501 0 -14816.997 1355.5239 69426.388 Loop time of 5.49554 on 1 procs for 1000 steps with 4000 atoms Performance: 15.722 ns/day, 1.527 hours/ns, 181.966 timesteps/s 86.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2145 | 5.2145 | 5.2145 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036259 | 0.036259 | 0.036259 | 0.0 | 0.66 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1984 | 0.1984 | 0.1984 | 0.0 | 3.61 Other | | 0.04641 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187538 ave 187538 max 187538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187538 Ave neighs/atom = 46.8845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.916508765457, Press = -0.238812190654844 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 335.65541 -14990.501 0 -14816.997 1355.5239 69426.388 106000 340.8678 -14988.945 0 -14812.746 1163.7946 69450.172 Loop time of 5.17459 on 1 procs for 1000 steps with 4000 atoms Performance: 16.697 ns/day, 1.437 hours/ns, 193.252 timesteps/s 92.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9616 | 4.9616 | 4.9616 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03714 | 0.03714 | 0.03714 | 0.0 | 0.72 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14305 | 0.14305 | 0.14305 | 0.0 | 2.76 Other | | 0.03282 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187630 ave 187630 max 187630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187630 Ave neighs/atom = 46.9075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.922663872228, Press = -0.242896473527874 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 340.8678 -14988.945 0 -14812.746 1163.7946 69450.172 107000 341.26156 -14990.469 0 -14814.067 -1043.8461 69519.733 Loop time of 5.11488 on 1 procs for 1000 steps with 4000 atoms Performance: 16.892 ns/day, 1.421 hours/ns, 195.508 timesteps/s 95.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8381 | 4.8381 | 4.8381 | 0.0 | 94.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057983 | 0.057983 | 0.057983 | 0.0 | 1.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16595 | 0.16595 | 0.16595 | 0.0 | 3.24 Other | | 0.05284 | | | 1.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187554 ave 187554 max 187554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187554 Ave neighs/atom = 46.8885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917812968017, Press = -0.383422501313916 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 341.26156 -14990.469 0 -14814.067 -1043.8461 69519.733 108000 331.38872 -14993.253 0 -14821.954 152.86317 69452.518 Loop time of 6.86134 on 1 procs for 1000 steps with 4000 atoms Performance: 12.592 ns/day, 1.906 hours/ns, 145.744 timesteps/s 80.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5209 | 6.5209 | 6.5209 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048407 | 0.048407 | 0.048407 | 0.0 | 0.71 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20576 | 0.20576 | 0.20576 | 0.0 | 3.00 Other | | 0.08622 | | | 1.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187485 ave 187485 max 187485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187485 Ave neighs/atom = 46.8713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.916090861484, Press = 0.0408620009018159 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 331.38872 -14993.253 0 -14821.954 152.86317 69452.518 109000 336.63163 -14987.276 0 -14813.267 -1775.1369 69570.847 Loop time of 5.72806 on 1 procs for 1000 steps with 4000 atoms Performance: 15.084 ns/day, 1.591 hours/ns, 174.579 timesteps/s 94.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4326 | 5.4326 | 5.4326 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042614 | 0.042614 | 0.042614 | 0.0 | 0.74 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21995 | 0.21995 | 0.21995 | 0.0 | 3.84 Other | | 0.03286 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187556 ave 187556 max 187556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187556 Ave neighs/atom = 46.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.91354407898, Press = -0.326642269961953 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 336.63163 -14987.276 0 -14813.267 -1775.1369 69570.847 110000 331.22609 -14989.39 0 -14818.176 567.91762 69466.652 Loop time of 5.0029 on 1 procs for 1000 steps with 4000 atoms Performance: 17.270 ns/day, 1.390 hours/ns, 199.884 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.812 | 4.812 | 4.812 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03097 | 0.03097 | 0.03097 | 0.0 | 0.62 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13618 | 0.13618 | 0.13618 | 0.0 | 2.72 Other | | 0.02368 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187461 ave 187461 max 187461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187461 Ave neighs/atom = 46.8653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.904635836993, Press = 0.252303209428509 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 331.22609 -14989.39 0 -14818.176 567.91762 69466.652 111000 331.50037 -14992.245 0 -14820.889 284.15913 69457.777 Loop time of 4.74086 on 1 procs for 1000 steps with 4000 atoms Performance: 18.225 ns/day, 1.317 hours/ns, 210.932 timesteps/s 97.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5635 | 4.5635 | 4.5635 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028165 | 0.028165 | 0.028165 | 0.0 | 0.59 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12567 | 0.12567 | 0.12567 | 0.0 | 2.65 Other | | 0.02347 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187571 ave 187571 max 187571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187571 Ave neighs/atom = 46.8927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.90231525425, Press = 0.0550159032868918 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 331.50037 -14992.245 0 -14820.889 284.15913 69457.777 112000 337.9358 -14989.681 0 -14814.999 570.17145 69460.52 Loop time of 4.64437 on 1 procs for 1000 steps with 4000 atoms Performance: 18.603 ns/day, 1.290 hours/ns, 215.314 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.464 | 4.464 | 4.464 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028902 | 0.028902 | 0.028902 | 0.0 | 0.62 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12779 | 0.12779 | 0.12779 | 0.0 | 2.75 Other | | 0.02363 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187605 ave 187605 max 187605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187605 Ave neighs/atom = 46.9012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.901959487221, Press = -0.209544286261362 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 337.9358 -14989.681 0 -14814.999 570.17145 69460.52 113000 331.46173 -14988.506 0 -14817.169 -180.32862 69500.377 Loop time of 5.61439 on 1 procs for 1000 steps with 4000 atoms Performance: 15.389 ns/day, 1.560 hours/ns, 178.114 timesteps/s 83.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4032 | 5.4032 | 5.4032 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029124 | 0.029124 | 0.029124 | 0.0 | 0.52 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.15815 | 0.15815 | 0.15815 | 0.0 | 2.82 Other | | 0.02391 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187476 ave 187476 max 187476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187476 Ave neighs/atom = 46.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.91617863321, Press = -0.271781213553076 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 331.46173 -14988.506 0 -14817.169 -180.32862 69500.377 114000 334.72376 -14993.834 0 -14820.812 -961.27848 69491.487 Loop time of 6.19988 on 1 procs for 1000 steps with 4000 atoms Performance: 13.936 ns/day, 1.722 hours/ns, 161.294 timesteps/s 82.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9258 | 5.9258 | 5.9258 | 0.0 | 95.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040929 | 0.040929 | 0.040929 | 0.0 | 0.66 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.19196 | 0.19196 | 0.19196 | 0.0 | 3.10 Other | | 0.04115 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187495 ave 187495 max 187495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187495 Ave neighs/atom = 46.8738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.930209794025, Press = -0.366639203933873 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 334.72376 -14993.834 0 -14820.812 -961.27848 69491.487 115000 336.0265 -14988.988 0 -14815.292 -605.16927 69513.831 Loop time of 5.55354 on 1 procs for 1000 steps with 4000 atoms Performance: 15.558 ns/day, 1.543 hours/ns, 180.065 timesteps/s 94.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.343 | 5.343 | 5.343 | 0.0 | 96.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03391 | 0.03391 | 0.03391 | 0.0 | 0.61 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14998 | 0.14998 | 0.14998 | 0.0 | 2.70 Other | | 0.02667 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187492 ave 187492 max 187492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187492 Ave neighs/atom = 46.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.929696535962, Press = -0.262513331377232 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 336.0265 -14988.988 0 -14815.292 -605.16927 69513.831 116000 337.96822 -14993.178 0 -14818.478 30.349293 69455.23 Loop time of 5.38725 on 1 procs for 1000 steps with 4000 atoms Performance: 16.038 ns/day, 1.496 hours/ns, 185.623 timesteps/s 97.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1759 | 5.1759 | 5.1759 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035077 | 0.035077 | 0.035077 | 0.0 | 0.65 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14974 | 0.14974 | 0.14974 | 0.0 | 2.78 Other | | 0.02655 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187407 ave 187407 max 187407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187407 Ave neighs/atom = 46.8518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.930053511857, Press = -0.433782553218837 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 337.96822 -14993.178 0 -14818.478 30.349293 69455.23 117000 333.77589 -14989.531 0 -14816.998 165.50712 69477.481 Loop time of 5.55106 on 1 procs for 1000 steps with 4000 atoms Performance: 15.565 ns/day, 1.542 hours/ns, 180.146 timesteps/s 93.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3363 | 5.3363 | 5.3363 | 0.0 | 96.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032517 | 0.032517 | 0.032517 | 0.0 | 0.59 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15726 | 0.15726 | 0.15726 | 0.0 | 2.83 Other | | 0.02501 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187479 ave 187479 max 187479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187479 Ave neighs/atom = 46.8698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.929299922576, Press = -0.0648327144319035 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 333.77589 -14989.531 0 -14816.998 165.50712 69477.481 118000 334.79645 -14991.422 0 -14818.362 1668.5871 69411.659 Loop time of 6.15141 on 1 procs for 1000 steps with 4000 atoms Performance: 14.046 ns/day, 1.709 hours/ns, 162.564 timesteps/s 79.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9096 | 5.9096 | 5.9096 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031021 | 0.031021 | 0.031021 | 0.0 | 0.50 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17112 | 0.17112 | 0.17112 | 0.0 | 2.78 Other | | 0.03963 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187494 ave 187494 max 187494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187494 Ave neighs/atom = 46.8735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.928926187846, Press = -0.412092771317137 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 334.79645 -14991.422 0 -14818.362 1668.5871 69411.659 119000 336.87611 -14990.177 0 -14816.042 258.20079 69469.512 Loop time of 5.82817 on 1 procs for 1000 steps with 4000 atoms Performance: 14.825 ns/day, 1.619 hours/ns, 171.580 timesteps/s 83.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6169 | 5.6169 | 5.6169 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032332 | 0.032332 | 0.032332 | 0.0 | 0.55 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.15275 | 0.15275 | 0.15275 | 0.0 | 2.62 Other | | 0.02615 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187612 ave 187612 max 187612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187612 Ave neighs/atom = 46.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.93844200818, Press = -0.173460452299914 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 336.87611 -14990.177 0 -14816.042 258.20079 69469.512 120000 330.29272 -14989.379 0 -14818.647 -286.31858 69505.662 Loop time of 5.2072 on 1 procs for 1000 steps with 4000 atoms Performance: 16.592 ns/day, 1.446 hours/ns, 192.042 timesteps/s 95.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0102 | 5.0102 | 5.0102 | 0.0 | 96.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032359 | 0.032359 | 0.032359 | 0.0 | 0.62 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13861 | 0.13861 | 0.13861 | 0.0 | 2.66 Other | | 0.02598 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187544 ave 187544 max 187544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187544 Ave neighs/atom = 46.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.947226414476, Press = -0.186478246250399 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 330.29272 -14989.379 0 -14818.647 -286.31858 69505.662 121000 343.39234 -14988.884 0 -14811.381 1542.7415 69443.467 Loop time of 5.04815 on 1 procs for 1000 steps with 4000 atoms Performance: 17.115 ns/day, 1.402 hours/ns, 198.092 timesteps/s 98.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8553 | 4.8553 | 4.8553 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03098 | 0.03098 | 0.03098 | 0.0 | 0.61 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13672 | 0.13672 | 0.13672 | 0.0 | 2.71 Other | | 0.02518 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187639 ave 187639 max 187639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187639 Ave neighs/atom = 46.9098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.963566512887, Press = -0.206547457974999 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 343.39234 -14988.884 0 -14811.381 1542.7415 69443.467 122000 334.12253 -14990.36 0 -14817.648 -490.72236 69498.989 Loop time of 5.08916 on 1 procs for 1000 steps with 4000 atoms Performance: 16.977 ns/day, 1.414 hours/ns, 196.496 timesteps/s 97.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8833 | 4.8833 | 4.8833 | 0.0 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037576 | 0.037576 | 0.037576 | 0.0 | 0.74 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14052 | 0.14052 | 0.14052 | 0.0 | 2.76 Other | | 0.02775 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187564 ave 187564 max 187564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187564 Ave neighs/atom = 46.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.967804741877, Press = -0.53695441023124 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122000 334.12253 -14990.36 0 -14817.648 -490.72236 69498.989 123000 328.53724 -14991.241 0 -14821.417 227.48344 69467.679 Loop time of 5.15093 on 1 procs for 1000 steps with 4000 atoms Performance: 16.774 ns/day, 1.431 hours/ns, 194.140 timesteps/s 98.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9387 | 4.9387 | 4.9387 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035928 | 0.035928 | 0.035928 | 0.0 | 0.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.146 | 0.146 | 0.146 | 0.0 | 2.83 Other | | 0.03031 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187517 ave 187517 max 187517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187517 Ave neighs/atom = 46.8792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.991186944937, Press = 0.200081836635861 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123000 328.53724 -14991.241 0 -14821.417 227.48344 69467.679 124000 334.35925 -14987.677 0 -14814.843 -1441.5731 69555.888 Loop time of 5.13763 on 1 procs for 1000 steps with 4000 atoms Performance: 16.817 ns/day, 1.427 hours/ns, 194.642 timesteps/s 97.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9253 | 4.9253 | 4.9253 | 0.0 | 95.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036659 | 0.036659 | 0.036659 | 0.0 | 0.71 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14689 | 0.14689 | 0.14689 | 0.0 | 2.86 Other | | 0.02871 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187576 ave 187576 max 187576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187576 Ave neighs/atom = 46.894 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.991689541582, Press = -0.24699306668693 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124000 334.35925 -14987.677 0 -14814.843 -1441.5731 69555.888 125000 333.22427 -14989.057 0 -14816.81 -2832.8978 69591.261 Loop time of 4.92691 on 1 procs for 1000 steps with 4000 atoms Performance: 17.536 ns/day, 1.369 hours/ns, 202.967 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 | 4.7333 | 4.7333 | 4.7333 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031554 | 0.031554 | 0.031554 | 0.0 | 0.64 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13576 | 0.13576 | 0.13576 | 0.0 | 2.76 Other | | 0.0263 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187487 ave 187487 max 187487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187487 Ave neighs/atom = 46.8717 Neighbor list builds = 0 Dangerous builds = 0 69486.5566734909 ALL DONE Total wall time: 0:16:49