LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04527 4.04527 4.04527 Created orthogonal box = (0 0 0) to (40.4527 40.4527 40.4527) 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 -13642.628 0 -13480.757 2611.7963 66197.671 1000 327.74519 -13476.333 0 -13306.918 1098.3245 67585.842 Loop time of 21.9824 on 1 procs for 1000 steps with 4000 atoms Performance: 3.930 ns/day, 6.106 hours/ns, 45.491 timesteps/s 65.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.72 | 21.72 | 21.72 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033123 | 0.033123 | 0.033123 | 0.0 | 0.15 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17891 | 0.17891 | 0.17891 | 0.0 | 0.81 Other | | 0.05017 | | | 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: 557552 ave 557552 max 557552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557552 Ave neighs/atom = 139.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 327.74519 -13476.333 0 -13306.918 1098.3245 67585.842 2000 298.20155 -13476.748 0 -13322.604 1287.0049 67555.161 Loop time of 24.0952 on 1 procs for 1000 steps with 4000 atoms Performance: 3.586 ns/day, 6.693 hours/ns, 41.502 timesteps/s 61.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.84 | 23.84 | 23.84 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050249 | 0.050249 | 0.050249 | 0.0 | 0.21 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.18723 | 0.18723 | 0.18723 | 0.0 | 0.78 Other | | 0.01784 | | | 0.07 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: 518514 ave 518514 max 518514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518514 Ave neighs/atom = 129.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 298.20155 -13476.748 0 -13322.604 1287.0049 67555.161 3000 320.02 -13482.332 0 -13316.91 -39.613554 67638.536 Loop time of 24.7046 on 1 procs for 1000 steps with 4000 atoms Performance: 3.497 ns/day, 6.862 hours/ns, 40.478 timesteps/s 58.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.425 | 24.425 | 24.425 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067118 | 0.067118 | 0.067118 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15594 | 0.15594 | 0.15594 | 0.0 | 0.63 Other | | 0.01772 | | | 0.07 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: 518455 ave 518455 max 518455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518455 Ave neighs/atom = 129.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 341.59883 -13471.265 0 -13294.689 -172.27774 67738.049 4000 334.95648 -13470.272 0 -13297.13 -302.22396 67758.704 Loop time of 24.5815 on 1 procs for 1000 steps with 4000 atoms Performance: 3.515 ns/day, 6.828 hours/ns, 40.681 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 | 24.314 | 24.314 | 24.314 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085281 | 0.085281 | 0.085281 | 0.0 | 0.35 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.16363 | 0.16363 | 0.16363 | 0.0 | 0.67 Other | | 0.01867 | | | 0.08 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: 517664 ave 517664 max 517664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517664 Ave neighs/atom = 129.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 334.95648 -13470.272 0 -13297.13 -302.22396 67758.704 5000 338.22409 -13471.226 0 -13296.394 -114.53446 67743.943 Loop time of 24.9481 on 1 procs for 1000 steps with 4000 atoms Performance: 3.463 ns/day, 6.930 hours/ns, 40.083 timesteps/s 55.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.648 | 24.648 | 24.648 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057197 | 0.057197 | 0.057197 | 0.0 | 0.23 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.19406 | 0.19406 | 0.19406 | 0.0 | 0.78 Other | | 0.0485 | | | 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: 517634 ave 517634 max 517634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517634 Ave neighs/atom = 129.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 337.026486382286, Press = 110.794842148377 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 338.22409 -13471.226 0 -13296.394 -114.53446 67743.943 6000 333.01529 -13467.622 0 -13295.482 -100.01539 67750.81 Loop time of 25.5446 on 1 procs for 1000 steps with 4000 atoms Performance: 3.382 ns/day, 7.096 hours/ns, 39.147 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 | 25.226 | 25.226 | 25.226 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068443 | 0.068443 | 0.068443 | 0.0 | 0.27 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18891 | 0.18891 | 0.18891 | 0.0 | 0.74 Other | | 0.06161 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 517609 ave 517609 max 517609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517609 Ave neighs/atom = 129.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.799784796015, Press = -20.9966697939785 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 333.01529 -13467.622 0 -13295.482 -100.01539 67750.81 7000 329.45826 -13467.387 0 -13297.086 -818.17623 67813.022 Loop time of 27.3177 on 1 procs for 1000 steps with 4000 atoms Performance: 3.163 ns/day, 7.588 hours/ns, 36.606 timesteps/s 54.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.983 | 26.983 | 26.983 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03422 | 0.03422 | 0.03422 | 0.0 | 0.13 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.25115 | 0.25115 | 0.25115 | 0.0 | 0.92 Other | | 0.04883 | | | 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: 518060 ave 518060 max 518060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518060 Ave neighs/atom = 129.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.201277714509, Press = -17.3214208654691 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 329.45826 -13467.387 0 -13297.086 -818.17623 67813.022 8000 329.85892 -13465.388 0 -13294.881 -1192.694 67854.637 Loop time of 28.5428 on 1 procs for 1000 steps with 4000 atoms Performance: 3.027 ns/day, 7.929 hours/ns, 35.035 timesteps/s 53.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.231 | 28.231 | 28.231 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054717 | 0.054717 | 0.054717 | 0.0 | 0.19 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.21931 | 0.21931 | 0.21931 | 0.0 | 0.77 Other | | 0.03767 | | | 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: 517232 ave 517232 max 517232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517232 Ave neighs/atom = 129.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.080770740045, Press = 10.9911259301542 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 329.85892 -13465.388 0 -13294.881 -1192.694 67854.637 9000 330.42331 -13473.904 0 -13303.104 1036.4811 67619.163 Loop time of 24.5175 on 1 procs for 1000 steps with 4000 atoms Performance: 3.524 ns/day, 6.810 hours/ns, 40.787 timesteps/s 59.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.297 | 24.297 | 24.297 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036783 | 0.036783 | 0.036783 | 0.0 | 0.15 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16539 | 0.16539 | 0.16539 | 0.0 | 0.67 Other | | 0.01778 | | | 0.07 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: 517142 ave 517142 max 517142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517142 Ave neighs/atom = 129.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.735759027832, Press = 9.70567178960553 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 330.42331 -13473.904 0 -13303.104 1036.4811 67619.163 10000 334.74307 -13467.829 0 -13294.796 654.05985 67691.555 Loop time of 23.8264 on 1 procs for 1000 steps with 4000 atoms Performance: 3.626 ns/day, 6.618 hours/ns, 41.970 timesteps/s 60.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.53 | 23.53 | 23.53 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049071 | 0.049071 | 0.049071 | 0.0 | 0.21 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.19155 | 0.19155 | 0.19155 | 0.0 | 0.80 Other | | 0.05547 | | | 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: 518634 ave 518634 max 518634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518634 Ave neighs/atom = 129.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.503920158217, Press = 1.61874551784663 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 334.74307 -13467.829 0 -13294.796 654.05985 67691.555 11000 322.00581 -13468.568 0 -13302.12 297.28806 67707.832 Loop time of 25.8656 on 1 procs for 1000 steps with 4000 atoms Performance: 3.340 ns/day, 7.185 hours/ns, 38.661 timesteps/s 56.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.575 | 25.575 | 25.575 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067134 | 0.067134 | 0.067134 | 0.0 | 0.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18213 | 0.18213 | 0.18213 | 0.0 | 0.70 Other | | 0.04175 | | | 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: 518088 ave 518088 max 518088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518088 Ave neighs/atom = 129.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.388730027079, Press = -3.06226290838716 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 322.00581 -13468.568 0 -13302.12 297.28806 67707.832 12000 333.98857 -13467.065 0 -13294.422 -550.9437 67794.024 Loop time of 18.599 on 1 procs for 1000 steps with 4000 atoms Performance: 4.645 ns/day, 5.166 hours/ns, 53.766 timesteps/s 77.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.383 | 18.383 | 18.383 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033973 | 0.033973 | 0.033973 | 0.0 | 0.18 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14834 | 0.14834 | 0.14834 | 0.0 | 0.80 Other | | 0.03358 | | | 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: 518039 ave 518039 max 518039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518039 Ave neighs/atom = 129.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.427584019, Press = -0.224772911715169 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 333.98857 -13467.065 0 -13294.422 -550.9437 67794.024 13000 335.16892 -13469.936 0 -13296.683 -772.53899 67795.113 Loop time of 19.8845 on 1 procs for 1000 steps with 4000 atoms Performance: 4.345 ns/day, 5.523 hours/ns, 50.290 timesteps/s 70.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.688 | 19.688 | 19.688 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03306 | 0.03306 | 0.03306 | 0.0 | 0.17 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.14578 | 0.14578 | 0.14578 | 0.0 | 0.73 Other | | 0.01737 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 517312 ave 517312 max 517312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517312 Ave neighs/atom = 129.328 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.507114527873, Press = 1.72129052082857 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 335.16892 -13469.936 0 -13296.683 -772.53899 67795.113 14000 331.37086 -13466.876 0 -13295.586 -379.45975 67780.997 Loop time of 19.8346 on 1 procs for 1000 steps with 4000 atoms Performance: 4.356 ns/day, 5.510 hours/ns, 50.417 timesteps/s 75.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.594 | 19.594 | 19.594 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050494 | 0.050494 | 0.050494 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15596 | 0.15596 | 0.15596 | 0.0 | 0.79 Other | | 0.03416 | | | 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: 517146 ave 517146 max 517146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517146 Ave neighs/atom = 129.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.556923959475, Press = 2.71415939095826 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 331.37086 -13466.876 0 -13295.586 -379.45975 67780.997 15000 332.17893 -13468.47 0 -13296.763 -196.37633 67747.105 Loop time of 17.6423 on 1 procs for 1000 steps with 4000 atoms Performance: 4.897 ns/day, 4.901 hours/ns, 56.682 timesteps/s 83.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.421 | 17.421 | 17.421 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050331 | 0.050331 | 0.050331 | 0.0 | 0.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15291 | 0.15291 | 0.15291 | 0.0 | 0.87 Other | | 0.01848 | | | 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: 517479 ave 517479 max 517479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517479 Ave neighs/atom = 129.37 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.848354393644, Press = 1.94933368787282 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 332.17893 -13468.47 0 -13296.763 -196.37633 67747.105 16000 336.43193 -13466.995 0 -13293.089 466.55797 67711.42 Loop time of 18.7647 on 1 procs for 1000 steps with 4000 atoms Performance: 4.604 ns/day, 5.212 hours/ns, 53.292 timesteps/s 74.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.545 | 18.545 | 18.545 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05736 | 0.05736 | 0.05736 | 0.0 | 0.31 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.14512 | 0.14512 | 0.14512 | 0.0 | 0.77 Other | | 0.01728 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 517486 ave 517486 max 517486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517486 Ave neighs/atom = 129.371 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.865635302439, Press = 3.23166876177898 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 336.43193 -13466.995 0 -13293.089 466.55797 67711.42 17000 329.63579 -13469.976 0 -13299.584 1154.6241 67631.163 Loop time of 18.9179 on 1 procs for 1000 steps with 4000 atoms Performance: 4.567 ns/day, 5.255 hours/ns, 52.860 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 | 18.688 | 18.688 | 18.688 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05261 | 0.05261 | 0.05261 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14702 | 0.14702 | 0.14702 | 0.0 | 0.78 Other | | 0.03003 | | | 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: 518033 ave 518033 max 518033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518033 Ave neighs/atom = 129.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.712857516959, Press = -0.939576016236576 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 329.63579 -13469.976 0 -13299.584 1154.6241 67631.163 18000 333.70078 -13466.105 0 -13293.611 -196.48497 67768.601 Loop time of 18.0347 on 1 procs for 1000 steps with 4000 atoms Performance: 4.791 ns/day, 5.010 hours/ns, 55.449 timesteps/s 81.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.831 | 17.831 | 17.831 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046619 | 0.046619 | 0.046619 | 0.0 | 0.26 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13951 | 0.13951 | 0.13951 | 0.0 | 0.77 Other | | 0.01764 | | | 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: 518574 ave 518574 max 518574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518574 Ave neighs/atom = 129.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.76736099162, Press = -2.68526862174572 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 333.70078 -13466.105 0 -13293.611 -196.48497 67768.601 19000 331.35359 -13467.445 0 -13296.165 -1453.0574 67863.903 Loop time of 16.4427 on 1 procs for 1000 steps with 4000 atoms Performance: 5.255 ns/day, 4.567 hours/ns, 60.817 timesteps/s 83.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.219 | 16.219 | 16.219 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044703 | 0.044703 | 0.044703 | 0.0 | 0.27 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.15411 | 0.15411 | 0.15411 | 0.0 | 0.94 Other | | 0.02448 | | | 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: 517611 ave 517611 max 517611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517611 Ave neighs/atom = 129.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.861232537354, Press = -0.0547216665069935 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 331.35359 -13467.445 0 -13296.165 -1453.0574 67863.903 20000 330.67191 -13468.116 0 -13297.188 -606.38896 67784.834 Loop time of 18.9564 on 1 procs for 1000 steps with 4000 atoms Performance: 4.558 ns/day, 5.266 hours/ns, 52.753 timesteps/s 78.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.74 | 18.74 | 18.74 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035091 | 0.035091 | 0.035091 | 0.0 | 0.19 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.16266 | 0.16266 | 0.16266 | 0.0 | 0.86 Other | | 0.01847 | | | 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: 516844 ave 516844 max 516844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516844 Ave neighs/atom = 129.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.031219083602, Press = 1.37019651104945 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 330.67191 -13468.116 0 -13297.188 -606.38896 67784.834 21000 335.07324 -13465.235 0 -13292.032 383.16903 67729.218 Loop time of 17.7629 on 1 procs for 1000 steps with 4000 atoms Performance: 4.864 ns/day, 4.934 hours/ns, 56.297 timesteps/s 85.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.551 | 17.551 | 17.551 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051649 | 0.051649 | 0.051649 | 0.0 | 0.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14203 | 0.14203 | 0.14203 | 0.0 | 0.80 Other | | 0.0185 | | | 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: 517782 ave 517782 max 517782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517782 Ave neighs/atom = 129.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.066019407501, Press = 1.56679587164196 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 335.07324 -13465.235 0 -13292.032 383.16903 67729.218 22000 335.1641 -13470.336 0 -13297.086 575.04302 67688.401 Loop time of 20.8902 on 1 procs for 1000 steps with 4000 atoms Performance: 4.136 ns/day, 5.803 hours/ns, 47.869 timesteps/s 68.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.701 | 20.701 | 20.701 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034284 | 0.034284 | 0.034284 | 0.0 | 0.16 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13715 | 0.13715 | 0.13715 | 0.0 | 0.66 Other | | 0.01764 | | | 0.08 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: 518270 ave 518270 max 518270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518270 Ave neighs/atom = 129.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.221193608244, Press = 0.78703973207943 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 335.1641 -13470.336 0 -13297.086 575.04302 67688.401 23000 342.76115 -13468.449 0 -13291.272 64.005815 67736.452 Loop time of 17.9248 on 1 procs for 1000 steps with 4000 atoms Performance: 4.820 ns/day, 4.979 hours/ns, 55.789 timesteps/s 88.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.731 | 17.731 | 17.731 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037069 | 0.037069 | 0.037069 | 0.0 | 0.21 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13777 | 0.13777 | 0.13777 | 0.0 | 0.77 Other | | 0.01863 | | | 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: 517718 ave 517718 max 517718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517718 Ave neighs/atom = 129.429 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.249576866221, Press = -1.06807192157263 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 342.76115 -13468.449 0 -13291.272 64.005815 67736.452 24000 334.65087 -13470.243 0 -13297.258 -1142.067 67824.686 Loop time of 14.9764 on 1 procs for 1000 steps with 4000 atoms Performance: 5.769 ns/day, 4.160 hours/ns, 66.772 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 | 14.796 | 14.796 | 14.796 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035142 | 0.035142 | 0.035142 | 0.0 | 0.23 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12679 | 0.12679 | 0.12679 | 0.0 | 0.85 Other | | 0.01868 | | | 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: 517900 ave 517900 max 517900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517900 Ave neighs/atom = 129.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.284241740445, Press = -2.48253615800296 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 334.65087 -13470.243 0 -13297.258 -1142.067 67824.686 25000 339.08111 -13471.06 0 -13295.785 -2136.9326 67891.405 Loop time of 14.9565 on 1 procs for 1000 steps with 4000 atoms Performance: 5.777 ns/day, 4.155 hours/ns, 66.861 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 | 14.775 | 14.775 | 14.775 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035223 | 0.035223 | 0.035223 | 0.0 | 0.24 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12748 | 0.12748 | 0.12748 | 0.0 | 0.85 Other | | 0.01824 | | | 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: 517079 ave 517079 max 517079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517079 Ave neighs/atom = 129.27 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.280495722137, Press = 0.668488109620103 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 339.08111 -13471.06 0 -13295.785 -2136.9326 67891.405 26000 333.57346 -13469.126 0 -13296.698 -317.26905 67758.655 Loop time of 15.2193 on 1 procs for 1000 steps with 4000 atoms Performance: 5.677 ns/day, 4.228 hours/ns, 65.706 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.004 | 15.004 | 15.004 | 0.0 | 98.58 Neigh | 0.018659 | 0.018659 | 0.018659 | 0.0 | 0.12 Comm | 0.035329 | 0.035329 | 0.035329 | 0.0 | 0.23 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14323 | 0.14323 | 0.14323 | 0.0 | 0.94 Other | | 0.01841 | | | 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: 518803 ave 518803 max 518803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518803 Ave neighs/atom = 129.701 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.239384150302, Press = 1.12717778904221 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 333.57346 -13469.126 0 -13296.698 -317.26905 67758.655 27000 343.01091 -13467.443 0 -13290.136 140.7458 67747.389 Loop time of 16.5389 on 1 procs for 1000 steps with 4000 atoms Performance: 5.224 ns/day, 4.594 hours/ns, 60.463 timesteps/s 89.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.339 | 16.339 | 16.339 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03477 | 0.03477 | 0.03477 | 0.0 | 0.21 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.14655 | 0.14655 | 0.14655 | 0.0 | 0.89 Other | | 0.01842 | | | 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: 517486 ave 517486 max 517486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517486 Ave neighs/atom = 129.371 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.295247905779, Press = -0.334971510030356 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 343.01091 -13467.443 0 -13290.136 140.7458 67747.389 28000 333.59111 -13470.724 0 -13298.287 -343.44899 67754.219 Loop time of 17.2456 on 1 procs for 1000 steps with 4000 atoms Performance: 5.010 ns/day, 4.790 hours/ns, 57.986 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 | 17.043 | 17.043 | 17.043 | 0.0 | 98.83 Neigh | 0.014746 | 0.014746 | 0.014746 | 0.0 | 0.09 Comm | 0.035254 | 0.035254 | 0.035254 | 0.0 | 0.20 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.13354 | 0.13354 | 0.13354 | 0.0 | 0.77 Other | | 0.01866 | | | 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: 517486 ave 517486 max 517486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517486 Ave neighs/atom = 129.371 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.35492810342, Press = -0.914961945498861 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 333.59111 -13470.724 0 -13298.287 -343.44899 67754.219 29000 331.20167 -13464.336 0 -13293.134 -968.79743 67836.014 Loop time of 14.7015 on 1 procs for 1000 steps with 4000 atoms Performance: 5.877 ns/day, 4.084 hours/ns, 68.020 timesteps/s 94.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.534 | 14.534 | 14.534 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032546 | 0.032546 | 0.032546 | 0.0 | 0.22 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11708 | 0.11708 | 0.11708 | 0.0 | 0.80 Other | | 0.01773 | | | 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: 517582 ave 517582 max 517582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517582 Ave neighs/atom = 129.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.416275276038, Press = -0.546540529788405 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 331.20167 -13464.336 0 -13293.134 -968.79743 67836.014 30000 329.64678 -13473.127 0 -13302.729 -895.03628 67774.871 Loop time of 15.5644 on 1 procs for 1000 steps with 4000 atoms Performance: 5.551 ns/day, 4.323 hours/ns, 64.249 timesteps/s 88.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.384 | 15.384 | 15.384 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032674 | 0.032674 | 0.032674 | 0.0 | 0.21 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1296 | 0.1296 | 0.1296 | 0.0 | 0.83 Other | | 0.01758 | | | 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: 517129 ave 517129 max 517129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517129 Ave neighs/atom = 129.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.364759022822, Press = 0.817146561321881 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 329.64678 -13473.127 0 -13302.729 -895.03628 67774.871 31000 329.58291 -13464.731 0 -13294.366 386.04382 67730.048 Loop time of 13.7168 on 1 procs for 1000 steps with 4000 atoms Performance: 6.299 ns/day, 3.810 hours/ns, 72.904 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 | 13.551 | 13.551 | 13.551 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031884 | 0.031884 | 0.031884 | 0.0 | 0.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11686 | 0.11686 | 0.11686 | 0.0 | 0.85 Other | | 0.01747 | | | 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: 517480 ave 517480 max 517480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517480 Ave neighs/atom = 129.37 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.291265693523, Press = 2.32179525661035 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 329.58291 -13464.731 0 -13294.366 386.04382 67730.048 32000 337.85973 -13468.526 0 -13293.882 2595.5464 67534.441 Loop time of 15.3662 on 1 procs for 1000 steps with 4000 atoms Performance: 5.623 ns/day, 4.268 hours/ns, 65.078 timesteps/s 93.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.193 | 15.193 | 15.193 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033544 | 0.033544 | 0.033544 | 0.0 | 0.22 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12194 | 0.12194 | 0.12194 | 0.0 | 0.79 Other | | 0.018 | | | 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: 517811 ave 517811 max 517811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517811 Ave neighs/atom = 129.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.267962233076, Press = 1.91004704986805 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 337.85973 -13468.526 0 -13293.882 2595.5464 67534.441 33000 337.21619 -13469.311 0 -13295 413.52255 67703.92 Loop time of 15.7814 on 1 procs for 1000 steps with 4000 atoms Performance: 5.475 ns/day, 4.384 hours/ns, 63.366 timesteps/s 91.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.605 | 15.605 | 15.605 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034198 | 0.034198 | 0.034198 | 0.0 | 0.22 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.12397 | 0.12397 | 0.12397 | 0.0 | 0.79 Other | | 0.01811 | | | 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: 519760 ave 519760 max 519760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519760 Ave neighs/atom = 129.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.35432374876, Press = -0.31293675485085 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 337.21619 -13469.311 0 -13295 413.52255 67703.92 34000 333.70482 -13466.499 0 -13294.003 -480.47019 67790.785 Loop time of 14.4057 on 1 procs for 1000 steps with 4000 atoms Performance: 5.998 ns/day, 4.002 hours/ns, 69.417 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.229 | 14.229 | 14.229 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03409 | 0.03409 | 0.03409 | 0.0 | 0.24 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12408 | 0.12408 | 0.12408 | 0.0 | 0.86 Other | | 0.0184 | | | 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: 518100 ave 518100 max 518100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518100 Ave neighs/atom = 129.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.356340593521, Press = -0.0369211559653939 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 333.70482 -13466.499 0 -13294.003 -480.47019 67790.785 35000 331.6772 -13470.453 0 -13299.005 -913.62758 67798.525 Loop time of 14.3266 on 1 procs for 1000 steps with 4000 atoms Performance: 6.031 ns/day, 3.980 hours/ns, 69.800 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 | 14.15 | 14.15 | 14.15 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033756 | 0.033756 | 0.033756 | 0.0 | 0.24 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12351 | 0.12351 | 0.12351 | 0.0 | 0.86 Other | | 0.01896 | | | 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: 517350 ave 517350 max 517350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517350 Ave neighs/atom = 129.338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.360614166714, Press = 0.762856183146909 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 331.6772 -13470.453 0 -13299.005 -913.62758 67798.525 36000 337.85844 -13469.641 0 -13294.998 -4.2390276 67733.932 Loop time of 14.7422 on 1 procs for 1000 steps with 4000 atoms Performance: 5.861 ns/day, 4.095 hours/ns, 67.833 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 | 14.561 | 14.561 | 14.561 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034308 | 0.034308 | 0.034308 | 0.0 | 0.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12766 | 0.12766 | 0.12766 | 0.0 | 0.87 Other | | 0.0192 | | | 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: 517202 ave 517202 max 517202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517202 Ave neighs/atom = 129.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.372292409148, Press = 1.15801304030684 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 337.85844 -13469.641 0 -13294.998 -4.2390276 67733.932 37000 330.47673 -13470.812 0 -13299.985 2425.0339 67529.593 Loop time of 14.802 on 1 procs for 1000 steps with 4000 atoms Performance: 5.837 ns/day, 4.112 hours/ns, 67.559 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 | 14.622 | 14.622 | 14.622 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03455 | 0.03455 | 0.03455 | 0.0 | 0.23 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.127 | 0.127 | 0.127 | 0.0 | 0.86 Other | | 0.01882 | | | 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: 517792 ave 517792 max 517792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517792 Ave neighs/atom = 129.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.341518460381, Press = 0.382191918339534 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 330.47673 -13470.812 0 -13299.985 2425.0339 67529.593 38000 334.09424 -13472.021 0 -13299.324 641.45287 67673.882 Loop time of 15.0076 on 1 procs for 1000 steps with 4000 atoms Performance: 5.757 ns/day, 4.169 hours/ns, 66.633 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 | 14.825 | 14.825 | 14.825 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03443 | 0.03443 | 0.03443 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12866 | 0.12866 | 0.12866 | 0.0 | 0.86 Other | | 0.019 | | | 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: 519662 ave 519662 max 519662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519662 Ave neighs/atom = 129.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.240501636385, Press = -0.913121030578967 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 334.09424 -13472.021 0 -13299.324 641.45287 67673.882 39000 330.51166 -13466.017 0 -13295.172 -529.8841 67801.751 Loop time of 14.8309 on 1 procs for 1000 steps with 4000 atoms Performance: 5.826 ns/day, 4.120 hours/ns, 67.427 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 | 14.65 | 14.65 | 14.65 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034425 | 0.034425 | 0.034425 | 0.0 | 0.23 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12787 | 0.12787 | 0.12787 | 0.0 | 0.86 Other | | 0.01894 | | | 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: 518270 ave 518270 max 518270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518270 Ave neighs/atom = 129.567 Neighbor list builds = 0 Dangerous builds = 0 67739.5880527911 ALL DONE Total wall time: 0:12:19