LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 Created orthogonal box = (0 0 0) to (40.333 40.333 40.333) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -13478.822 0 -13327.289 2466.8175 65611.834 1000 304.60785 -13308.599 0 -13151.143 608.4936 66876.433 Loop time of 17.6656 on 1 procs for 1000 steps with 4000 atoms Performance: 4.891 ns/day, 4.907 hours/ns, 56.607 timesteps/s 58.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.311 | 17.311 | 17.311 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048785 | 0.048785 | 0.048785 | 0.0 | 0.28 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.27207 | 0.27207 | 0.27207 | 0.0 | 1.54 Other | | 0.03332 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 339320 ave 339320 max 339320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339320 Ave neighs/atom = 84.83 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 304.60785 -13308.599 0 -13151.143 608.4936 66876.433 2000 289.39957 -13320.729 0 -13171.135 -199.74448 66847.064 Loop time of 17.7756 on 1 procs for 1000 steps with 4000 atoms Performance: 4.861 ns/day, 4.938 hours/ns, 56.257 timesteps/s 62.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.436 | 17.436 | 17.436 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03462 | 0.03462 | 0.03462 | 0.0 | 0.19 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.25784 | 0.25784 | 0.25784 | 0.0 | 1.45 Other | | 0.04662 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 360984 ave 360984 max 360984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360984 Ave neighs/atom = 90.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 289.39957 -13320.729 0 -13171.135 -199.74448 66847.064 3000 296.26902 -13311.901 0 -13158.756 -709.66104 66967.175 Loop time of 16.8016 on 1 procs for 1000 steps with 4000 atoms Performance: 5.142 ns/day, 4.667 hours/ns, 59.518 timesteps/s 65.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.483 | 16.483 | 16.483 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04935 | 0.04935 | 0.04935 | 0.0 | 0.29 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.23845 | 0.23845 | 0.23845 | 0.0 | 1.42 Other | | 0.03114 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 360827 ave 360827 max 360827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360827 Ave neighs/atom = 90.2067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 296.26902 -13311.901 0 -13158.756 -709.66104 66967.175 4000 286.70899 -13316.494 0 -13168.291 -530.47528 66913.406 Loop time of 15.2169 on 1 procs for 1000 steps with 4000 atoms Performance: 5.678 ns/day, 4.227 hours/ns, 65.716 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 | 14.985 | 14.985 | 14.985 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033193 | 0.033193 | 0.033193 | 0.0 | 0.22 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.16377 | 0.16377 | 0.16377 | 0.0 | 1.08 Other | | 0.0346 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 360148 ave 360148 max 360148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360148 Ave neighs/atom = 90.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 286.70899 -13316.494 0 -13168.291 -530.47528 66913.406 5000 294.47323 -13313.608 0 -13161.391 47.90542 66884.036 Loop time of 15.5191 on 1 procs for 1000 steps with 4000 atoms Performance: 5.567 ns/day, 4.311 hours/ns, 64.437 timesteps/s 70.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.29 | 15.29 | 15.29 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033677 | 0.033677 | 0.033677 | 0.0 | 0.22 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16167 | 0.16167 | 0.16167 | 0.0 | 1.04 Other | | 0.03395 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 360479 ave 360479 max 360479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360479 Ave neighs/atom = 90.1197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 295.921964835345, Press = 584.493771432037 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 294.47323 -13313.608 0 -13161.391 47.90542 66884.036 6000 292.82122 -13318.222 0 -13166.86 585.14723 66792.085 Loop time of 15.5809 on 1 procs for 1000 steps with 4000 atoms Performance: 5.545 ns/day, 4.328 hours/ns, 64.181 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 | 15.324 | 15.324 | 15.324 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03322 | 0.03322 | 0.03322 | 0.0 | 0.21 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20551 | 0.20551 | 0.20551 | 0.0 | 1.32 Other | | 0.01855 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 360609 ave 360609 max 360609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360609 Ave neighs/atom = 90.1522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.042715757532, Press = 34.7715397835488 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 292.82122 -13318.222 0 -13166.86 585.14723 66792.085 7000 295.28245 -13313.518 0 -13160.883 966.14367 66812.481 Loop time of 17.3817 on 1 procs for 1000 steps with 4000 atoms Performance: 4.971 ns/day, 4.828 hours/ns, 57.532 timesteps/s 60.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.154 | 17.154 | 17.154 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032613 | 0.032613 | 0.032613 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17681 | 0.17681 | 0.17681 | 0.0 | 1.02 Other | | 0.0179 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 361298 ave 361298 max 361298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361298 Ave neighs/atom = 90.3245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.27531732159, Press = 5.80158743354783 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 295.28245 -13313.518 0 -13160.883 966.14367 66812.481 8000 291.18291 -13315.72 0 -13165.205 528.30698 66826.763 Loop time of 16.0326 on 1 procs for 1000 steps with 4000 atoms Performance: 5.389 ns/day, 4.453 hours/ns, 62.373 timesteps/s 69.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.792 | 15.792 | 15.792 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034852 | 0.034852 | 0.034852 | 0.0 | 0.22 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18665 | 0.18665 | 0.18665 | 0.0 | 1.16 Other | | 0.01901 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 361114 ave 361114 max 361114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361114 Ave neighs/atom = 90.2785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.054678783222, Press = -4.25985912041958 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 291.18291 -13315.72 0 -13165.205 528.30698 66826.763 9000 289.36186 -13314.093 0 -13164.518 -336.52726 66914.302 Loop time of 15.9506 on 1 procs for 1000 steps with 4000 atoms Performance: 5.417 ns/day, 4.431 hours/ns, 62.693 timesteps/s 66.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.658 | 15.658 | 15.658 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048144 | 0.048144 | 0.048144 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19094 | 0.19094 | 0.19094 | 0.0 | 1.20 Other | | 0.05349 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 361021 ave 361021 max 361021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361021 Ave neighs/atom = 90.2553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.824757575267, Press = 2.90668267380457 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 289.36186 -13314.093 0 -13164.518 -336.52726 66914.302 10000 288.95424 -13315.621 0 -13166.258 -43.749467 66885.478 Loop time of 16.8893 on 1 procs for 1000 steps with 4000 atoms Performance: 5.116 ns/day, 4.691 hours/ns, 59.209 timesteps/s 63.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.596 | 16.596 | 16.596 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032681 | 0.032681 | 0.032681 | 0.0 | 0.19 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.24217 | 0.24217 | 0.24217 | 0.0 | 1.43 Other | | 0.01808 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 360379 ave 360379 max 360379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360379 Ave neighs/atom = 90.0948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.55453010365, Press = 9.79671419215394 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 288.95424 -13315.621 0 -13166.258 -43.749467 66885.478 11000 291.75408 -13313.445 0 -13162.634 538.05081 66836.698 Loop time of 15.3323 on 1 procs for 1000 steps with 4000 atoms Performance: 5.635 ns/day, 4.259 hours/ns, 65.222 timesteps/s 70.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.122 | 15.122 | 15.122 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033335 | 0.033335 | 0.033335 | 0.0 | 0.22 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15917 | 0.15917 | 0.15917 | 0.0 | 1.04 Other | | 0.01808 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 360825 ave 360825 max 360825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360825 Ave neighs/atom = 90.2062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.540327248346, Press = 5.21478849513912 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 291.75408 -13313.445 0 -13162.634 538.05081 66836.698 12000 297.70913 -13313.508 0 -13159.618 1122.4908 66795.692 Loop time of 17.1685 on 1 procs for 1000 steps with 4000 atoms Performance: 5.032 ns/day, 4.769 hours/ns, 58.246 timesteps/s 60.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.864 | 16.864 | 16.864 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076775 | 0.076775 | 0.076775 | 0.0 | 0.45 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.16575 | 0.16575 | 0.16575 | 0.0 | 0.97 Other | | 0.06219 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 361025 ave 361025 max 361025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361025 Ave neighs/atom = 90.2562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.62435801471, Press = 4.23433610458848 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 297.70913 -13313.508 0 -13159.618 1122.4908 66795.692 13000 289.28269 -13314.726 0 -13165.192 696.17237 66816.827 Loop time of 16.9201 on 1 procs for 1000 steps with 4000 atoms Performance: 5.106 ns/day, 4.700 hours/ns, 59.101 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 | 16.664 | 16.664 | 16.664 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080939 | 0.080939 | 0.080939 | 0.0 | 0.48 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.14057 | 0.14057 | 0.14057 | 0.0 | 0.83 Other | | 0.03423 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 361647 ave 361647 max 361647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361647 Ave neighs/atom = 90.4117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.8686167818, Press = -1.63567588290709 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 289.28269 -13314.726 0 -13165.192 696.17237 66816.827 14000 291.94476 -13310.754 0 -13159.844 -630.81993 66964.818 Loop time of 18.5044 on 1 procs for 1000 steps with 4000 atoms Performance: 4.669 ns/day, 5.140 hours/ns, 54.041 timesteps/s 58.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.182 | 18.182 | 18.182 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033168 | 0.033168 | 0.033168 | 0.0 | 0.18 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.23865 | 0.23865 | 0.23865 | 0.0 | 1.29 Other | | 0.05007 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 361057 ave 361057 max 361057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361057 Ave neighs/atom = 90.2643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.018474499005, Press = 1.3437800220116 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 291.94476 -13310.754 0 -13159.844 -630.81993 66964.818 15000 289.69152 -13317.357 0 -13167.612 -286.05957 66877.285 Loop time of 14.3311 on 1 procs for 1000 steps with 4000 atoms Performance: 6.029 ns/day, 3.981 hours/ns, 69.778 timesteps/s 76.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.094 | 14.094 | 14.094 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049912 | 0.049912 | 0.049912 | 0.0 | 0.35 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15388 | 0.15388 | 0.15388 | 0.0 | 1.07 Other | | 0.03293 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 360235 ave 360235 max 360235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360235 Ave neighs/atom = 90.0588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.148742018285, Press = 5.22500079190108 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 289.69152 -13317.357 0 -13167.612 -286.05957 66877.285 16000 297.21118 -13313.976 0 -13160.344 -107.80899 66895.921 Loop time of 17.0258 on 1 procs for 1000 steps with 4000 atoms Performance: 5.075 ns/day, 4.729 hours/ns, 58.734 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 | 16.785 | 16.785 | 16.785 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045635 | 0.045635 | 0.045635 | 0.0 | 0.27 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.17619 | 0.17619 | 0.17619 | 0.0 | 1.03 Other | | 0.01932 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 360317 ave 360317 max 360317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360317 Ave neighs/atom = 90.0793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.17757009652, Press = 3.67639850093654 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 297.21118 -13313.976 0 -13160.344 -107.80899 66895.921 17000 288.39446 -13316.126 0 -13167.052 217.34718 66842.252 Loop time of 16.5193 on 1 procs for 1000 steps with 4000 atoms Performance: 5.230 ns/day, 4.589 hours/ns, 60.535 timesteps/s 66.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.216 | 16.216 | 16.216 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04656 | 0.04656 | 0.04656 | 0.0 | 0.28 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22222 | 0.22222 | 0.22222 | 0.0 | 1.35 Other | | 0.03429 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 360515 ave 360515 max 360515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360515 Ave neighs/atom = 90.1287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.273953848905, Press = 3.11967577897541 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 288.39446 -13316.126 0 -13167.052 217.34718 66842.252 18000 294.45752 -13313.81 0 -13161.601 874.30829 66814.63 Loop time of 15.1435 on 1 procs for 1000 steps with 4000 atoms Performance: 5.705 ns/day, 4.207 hours/ns, 66.035 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 | 14.891 | 14.891 | 14.891 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049873 | 0.049873 | 0.049873 | 0.0 | 0.33 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.17391 | 0.17391 | 0.17391 | 0.0 | 1.15 Other | | 0.02877 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 360804 ave 360804 max 360804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360804 Ave neighs/atom = 90.201 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.300264618922, Press = 3.98550227051793 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 294.45752 -13313.81 0 -13161.601 874.30829 66814.63 19000 297.89581 -13317.958 0 -13163.972 1285.7797 66749.757 Loop time of 15.1327 on 1 procs for 1000 steps with 4000 atoms Performance: 5.709 ns/day, 4.204 hours/ns, 66.082 timesteps/s 75.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.865 | 14.865 | 14.865 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034863 | 0.034863 | 0.034863 | 0.0 | 0.23 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.21382 | 0.21382 | 0.21382 | 0.0 | 1.41 Other | | 0.01904 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 361445 ave 361445 max 361445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361445 Ave neighs/atom = 90.3612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.172387310483, Press = 1.35342951561345 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 297.89581 -13317.958 0 -13163.972 1285.7797 66749.757 20000 295.8012 -13319.308 0 -13166.405 288.06554 66812.966 Loop time of 15.2933 on 1 procs for 1000 steps with 4000 atoms Performance: 5.650 ns/day, 4.248 hours/ns, 65.388 timesteps/s 71.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.034 | 15.034 | 15.034 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076732 | 0.076732 | 0.076732 | 0.0 | 0.50 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16327 | 0.16327 | 0.16327 | 0.0 | 1.07 Other | | 0.01896 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 361402 ave 361402 max 361402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361402 Ave neighs/atom = 90.3505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.147327369044, Press = -0.725788081358223 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 295.8012 -13319.308 0 -13166.405 288.06554 66812.966 21000 289.91912 -13309.655 0 -13159.792 21.665159 66919.118 Loop time of 16.9736 on 1 procs for 1000 steps with 4000 atoms Performance: 5.090 ns/day, 4.715 hours/ns, 58.915 timesteps/s 61.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.72 | 16.72 | 16.72 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076997 | 0.076997 | 0.076997 | 0.0 | 0.45 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.14616 | 0.14616 | 0.14616 | 0.0 | 0.86 Other | | 0.03051 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 360670 ave 360670 max 360670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360670 Ave neighs/atom = 90.1675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.116493377513, Press = 1.11647751815771 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 289.91912 -13309.655 0 -13159.792 21.665159 66919.118 22000 292.124 -13316.573 0 -13165.571 -588.47585 66909.235 Loop time of 14.5002 on 1 procs for 1000 steps with 4000 atoms Performance: 5.959 ns/day, 4.028 hours/ns, 68.965 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 | 14.25 | 14.25 | 14.25 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068653 | 0.068653 | 0.068653 | 0.0 | 0.47 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.16353 | 0.16353 | 0.16353 | 0.0 | 1.13 Other | | 0.01802 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 360479 ave 360479 max 360479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360479 Ave neighs/atom = 90.1197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.195830625422, Press = 2.27784981789962 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 292.124 -13316.573 0 -13165.571 -588.47585 66909.235 23000 297.3937 -13310.642 0 -13156.916 984.05886 66830.253 Loop time of 16.4456 on 1 procs for 1000 steps with 4000 atoms Performance: 5.254 ns/day, 4.568 hours/ns, 60.807 timesteps/s 64.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.194 | 16.194 | 16.194 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033554 | 0.033554 | 0.033554 | 0.0 | 0.20 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18465 | 0.18465 | 0.18465 | 0.0 | 1.12 Other | | 0.03376 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 360312 ave 360312 max 360312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360312 Ave neighs/atom = 90.078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.287782131957, Press = 3.03539239336912 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 297.3937 -13310.642 0 -13156.916 984.05886 66830.253 24000 294.10974 -13316.887 0 -13164.858 1082.1943 66764.463 Loop time of 17.7671 on 1 procs for 1000 steps with 4000 atoms Performance: 4.863 ns/day, 4.935 hours/ns, 56.284 timesteps/s 60.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.474 | 17.474 | 17.474 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041437 | 0.041437 | 0.041437 | 0.0 | 0.23 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.21747 | 0.21747 | 0.21747 | 0.0 | 1.22 Other | | 0.03404 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 361235 ave 361235 max 361235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361235 Ave neighs/atom = 90.3088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.323669354305, Press = 0.382469262164866 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 294.10974 -13316.887 0 -13164.858 1082.1943 66764.463 25000 287.81595 -13316.683 0 -13167.908 -31.921177 66862.916 Loop time of 16.5679 on 1 procs for 1000 steps with 4000 atoms Performance: 5.215 ns/day, 4.602 hours/ns, 60.358 timesteps/s 66.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.255 | 16.255 | 16.255 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066031 | 0.066031 | 0.066031 | 0.0 | 0.40 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19283 | 0.19283 | 0.19283 | 0.0 | 1.16 Other | | 0.05354 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 361095 ave 361095 max 361095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361095 Ave neighs/atom = 90.2738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.33714134373, Press = -0.358366444989726 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 287.81595 -13316.683 0 -13167.908 -31.921177 66862.916 26000 292.63012 -13313.442 0 -13162.178 -174.72385 66901.829 Loop time of 15.962 on 1 procs for 1000 steps with 4000 atoms Performance: 5.413 ns/day, 4.434 hours/ns, 62.649 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 | 15.709 | 15.709 | 15.709 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04949 | 0.04949 | 0.04949 | 0.0 | 0.31 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18442 | 0.18442 | 0.18442 | 0.0 | 1.16 Other | | 0.01862 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 360583 ave 360583 max 360583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360583 Ave neighs/atom = 90.1458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.267662988973, Press = 1.73854227109949 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 292.63012 -13313.442 0 -13162.178 -174.72385 66901.829 27000 291.91511 -13319.545 0 -13168.651 -43.964168 66852.687 Loop time of 14.2647 on 1 procs for 1000 steps with 4000 atoms Performance: 6.057 ns/day, 3.962 hours/ns, 70.103 timesteps/s 75.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.036 | 14.036 | 14.036 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050415 | 0.050415 | 0.050415 | 0.0 | 0.35 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.15972 | 0.15972 | 0.15972 | 0.0 | 1.12 Other | | 0.01833 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 360535 ave 360535 max 360535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360535 Ave neighs/atom = 90.1338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.20408088816, Press = 2.30196335570713 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 291.91511 -13319.545 0 -13168.651 -43.964168 66852.687 28000 299.49054 -13314.844 0 -13160.034 968.2058 66799.715 Loop time of 14.0319 on 1 procs for 1000 steps with 4000 atoms Performance: 6.157 ns/day, 3.898 hours/ns, 71.266 timesteps/s 73.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.839 | 13.839 | 13.839 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031869 | 0.031869 | 0.031869 | 0.0 | 0.23 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14268 | 0.14268 | 0.14268 | 0.0 | 1.02 Other | | 0.01826 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 360544 ave 360544 max 360544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360544 Ave neighs/atom = 90.136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.172104162652, Press = 1.2624208971153 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 299.49054 -13314.844 0 -13160.034 968.2058 66799.715 29000 291.24432 -13317.69 0 -13167.142 792.59065 66784.73 Loop time of 13.6623 on 1 procs for 1000 steps with 4000 atoms Performance: 6.324 ns/day, 3.795 hours/ns, 73.194 timesteps/s 77.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.462 | 13.462 | 13.462 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037161 | 0.037161 | 0.037161 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1452 | 0.1452 | 0.1452 | 0.0 | 1.06 Other | | 0.01804 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 361355 ave 361355 max 361355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361355 Ave neighs/atom = 90.3388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.145393294719, Press = -0.660307322306776 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 291.24432 -13317.69 0 -13167.142 792.59065 66784.73 30000 297.17558 -13315.04 0 -13161.426 -976.04806 66967.016 Loop time of 13.5161 on 1 procs for 1000 steps with 4000 atoms Performance: 6.392 ns/day, 3.754 hours/ns, 73.986 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 | 13.268 | 13.268 | 13.268 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031513 | 0.031513 | 0.031513 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19887 | 0.19887 | 0.19887 | 0.0 | 1.47 Other | | 0.01752 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 361499 ave 361499 max 361499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361499 Ave neighs/atom = 90.3748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.196512548978, Press = -0.482622019434811 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 297.17558 -13315.04 0 -13161.426 -976.04806 66967.016 31000 296.06092 -13318.505 0 -13165.468 -739.90302 66911.717 Loop time of 12.0182 on 1 procs for 1000 steps with 4000 atoms Performance: 7.189 ns/day, 3.338 hours/ns, 83.207 timesteps/s 85.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.836 | 11.836 | 11.836 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044302 | 0.044302 | 0.044302 | 0.0 | 0.37 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11952 | 0.11952 | 0.11952 | 0.0 | 0.99 Other | | 0.01807 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 360203 ave 360203 max 360203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360203 Ave neighs/atom = 90.0507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.209155601235, Press = 1.39930371716126 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 296.06092 -13318.505 0 -13165.468 -739.90302 66911.717 32000 294.57124 -13312.82 0 -13160.553 9.45128 66893.32 Loop time of 13.4634 on 1 procs for 1000 steps with 4000 atoms Performance: 6.417 ns/day, 3.740 hours/ns, 74.275 timesteps/s 83.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.253 | 13.253 | 13.253 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03399 | 0.03399 | 0.03399 | 0.0 | 0.25 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15717 | 0.15717 | 0.15717 | 0.0 | 1.17 Other | | 0.0188 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 360007 ave 360007 max 360007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360007 Ave neighs/atom = 90.0018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.221328027359, Press = 1.03807477142998 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 294.57124 -13312.82 0 -13160.553 9.45128 66893.32 33000 289.93648 -13322.292 0 -13172.421 -41.632228 66817.461 Loop time of 11.6813 on 1 procs for 1000 steps with 4000 atoms Performance: 7.396 ns/day, 3.245 hours/ns, 85.607 timesteps/s 90.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.478 | 11.478 | 11.478 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033588 | 0.033588 | 0.033588 | 0.0 | 0.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12226 | 0.12226 | 0.12226 | 0.0 | 1.05 Other | | 0.04706 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 360444 ave 360444 max 360444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360444 Ave neighs/atom = 90.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.178596207574, Press = 0.241422567943188 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 289.93648 -13322.292 0 -13172.421 -41.632228 66817.461 34000 292.53476 -13312.556 0 -13161.341 -895.80972 66975.083 Loop time of 11.8303 on 1 procs for 1000 steps with 4000 atoms Performance: 7.303 ns/day, 3.286 hours/ns, 84.529 timesteps/s 89.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.643 | 11.643 | 11.643 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045172 | 0.045172 | 0.045172 | 0.0 | 0.38 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.12311 | 0.12311 | 0.12311 | 0.0 | 1.04 Other | | 0.0187 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 360374 ave 360374 max 360374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360374 Ave neighs/atom = 90.0935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.141086795679, Press = 0.405232937215757 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 292.53476 -13312.556 0 -13161.341 -895.80972 66975.083 35000 294.46743 -13314.122 0 -13161.908 -1085.5909 66979.705 Loop time of 11.961 on 1 procs for 1000 steps with 4000 atoms Performance: 7.223 ns/day, 3.322 hours/ns, 83.605 timesteps/s 84.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.748 | 11.748 | 11.748 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031218 | 0.031218 | 0.031218 | 0.0 | 0.26 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16361 | 0.16361 | 0.16361 | 0.0 | 1.37 Other | | 0.01785 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 359917 ave 359917 max 359917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359917 Ave neighs/atom = 89.9792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.134601278403, Press = 2.45047114666488 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 294.46743 -13314.122 0 -13161.908 -1085.5909 66979.705 36000 289.75589 -13314.513 0 -13164.735 659.42287 66809.33 Loop time of 12.0099 on 1 procs for 1000 steps with 4000 atoms Performance: 7.194 ns/day, 3.336 hours/ns, 83.265 timesteps/s 84.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.824 | 11.824 | 11.824 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031472 | 0.031472 | 0.031472 | 0.0 | 0.26 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.13639 | 0.13639 | 0.13639 | 0.0 | 1.14 Other | 1.05 Other | | 0.01854 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 359477 ave 359477 max 359477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359477 Ave neighs/atom = 89.8692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.550133805416, Press = 0.522337322893069 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 339.06864 -13292.343 0 -13117.075 776.05494 67008.38 37000 325.41315 -13293.919 0 -13125.709 -672.62238 67120.803 Loop time of 11.7596 on 1 procs for 1000 steps with 4000 atoms Performance: 7.347 ns/day, 3.267 hours/ns, 85.037 timesteps/s 90.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.571 | 11.571 | 11.571 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048451 | 0.048451 | 0.048451 | 0.0 | 0.41 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.1223 | 0.1223 | 0.1223 | 0.0 | 1.04 Other | | 0.01737 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 360984 ave 360984 max 360984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360984 Ave neighs/atom = 90.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.457977845913, Press = -0.679820982885221 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 325.41315 -13293.919 0 -13125.709 -672.62238 67120.803 38000 338.89264 -13292.328 0 -13117.15 353.98588 67059.858 Loop time of 11.9731 on 1 procs for 1000 steps with 4000 atoms Performance: 7.216 ns/day, 3.326 hours/ns, 83.521 timesteps/s 88.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.772 | 11.772 | 11.772 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032585 | 0.032585 | 0.032585 | 0.0 | 0.27 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15101 | 0.15101 | 0.15101 | 0.0 | 1.26 Other | | 0.01742 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 359833 ave 359833 max 359833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359833 Ave neighs/atom = 89.9583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.418002298631, Press = 0.0436023367172962 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 338.89264 -13292.328 0 -13117.15 353.98588 67059.858 39000 331.71549 -13292.173 0 -13120.706 -515.50785 67125.569 Loop time of 11.0543 on 1 procs for 1000 steps with 4000 atoms Performance: 7.816 ns/day, 3.071 hours/ns, 90.463 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.873 | 10.873 | 10.873 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034449 | 0.034449 | 0.034449 | 0.0 | 0.31 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12781 | 0.12781 | 0.12781 | 0.0 | 1.16 Other | | 0.0186 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 360527 ave 360527 max 360527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360527 Ave neighs/atom = 90.1317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.359776567414, Press = -0.999788596003996 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 331.71549 -13292.173 0 -13120.706 -515.50785 67125.569 40000 338.38343 -13292.689 0 -13117.775 -343.86323 67119.606 Loop time of 11.3353 on 1 procs for 1000 steps with 4000 atoms Performance: 7.622 ns/day, 3.149 hours/ns, 88.220 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.149 | 11.149 | 11.149 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03491 | 0.03491 | 0.03491 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13271 | 0.13271 | 0.13271 | 0.0 | 1.17 Other | | 0.01879 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 360451 ave 360451 max 360451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360451 Ave neighs/atom = 90.1128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.371634866633, Press = 0.443967514831078 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 338.38343 -13292.689 0 -13117.775 -343.86323 67119.606 41000 329.78663 -13295.246 0 -13124.776 323.94006 67026.38 Loop time of 11.0203 on 1 procs for 1000 steps with 4000 atoms Performance: 7.840 ns/day, 3.061 hours/ns, 90.742 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.839 | 10.839 | 10.839 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034213 | 0.034213 | 0.034213 | 0.0 | 0.31 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.1285 | 0.1285 | 0.1285 | 0.0 | 1.17 Other | | 0.01849 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 359973 ave 359973 max 359973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359973 Ave neighs/atom = 89.9933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.32517075408, Press = -1.25957044850105 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 329.78663 -13295.246 0 -13124.776 323.94006 67026.38 42000 328.46826 -13286.112 0 -13116.323 -371.94607 67153.209 Loop time of 11.1742 on 1 procs for 1000 steps with 4000 atoms Performance: 7.732 ns/day, 3.104 hours/ns, 89.492 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.991 | 10.991 | 10.991 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034613 | 0.034613 | 0.034613 | 0.0 | 0.31 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.13006 | 0.13006 | 0.13006 | 0.0 | 1.16 Other | | 0.01841 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 360571 ave 360571 max 360571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360571 Ave neighs/atom = 90.1428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.285844581641, Press = 0.234852036618905 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 328.46826 -13286.112 0 -13116.323 -371.94607 67153.209 43000 339.02077 -13288.009 0 -13112.765 278.4394 67086.84 Loop time of 11.2393 on 1 procs for 1000 steps with 4000 atoms Performance: 7.687 ns/day, 3.122 hours/ns, 88.974 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.044 | 11.044 | 11.044 | 0.0 | 98.27 Neigh | 0.011407 | 0.011407 | 0.011407 | 0.0 | 0.10 Comm | 0.034833 | 0.034833 | 0.034833 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12953 | 0.12953 | 0.12953 | 0.0 | 1.15 Other | | 0.01906 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 360776 ave 360776 max 360776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360776 Ave neighs/atom = 90.194 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.29328012834, Press = -1.74386921590752 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 339.02077 -13288.009 0 -13112.765 278.4394 67086.84 44000 336.92919 -13291.841 0 -13117.679 -390.57218 67120.739 Loop time of 10.961 on 1 procs for 1000 steps with 4000 atoms Performance: 7.883 ns/day, 3.045 hours/ns, 91.233 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.778 | 10.778 | 10.778 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034317 | 0.034317 | 0.034317 | 0.0 | 0.31 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12993 | 0.12993 | 0.12993 | 0.0 | 1.19 Other | | 0.01867 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 360735 ave 360735 max 360735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360735 Ave neighs/atom = 90.1838 Neighbor list builds = 0 Dangerous builds = 0 67093.524925673 ALL DONE Total wall time: 0:10:44