LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.51812 3.51812 3.51812 Created orthogonal box = (0 0 0) to (35.1812 35.1812 35.1812) 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 ghost atom cutoff = 8 binsize = 4, 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 -17542.035 0 -17380.164 3970.6384 43544.404 1000 313.5766 -17373.969 0 -17211.878 -170.91312 43920.267 Loop time of 20.9535 on 1 procs for 1000 steps with 4000 atoms Performance: 4.123 ns/day, 5.820 hours/ns, 47.725 timesteps/s 54.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.65 | 20.65 | 20.65 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049759 | 0.049759 | 0.049759 | 0.0 | 0.24 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.17618 | 0.17618 | 0.17618 | 0.0 | 0.84 Other | | 0.07747 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 492764 ave 492764 max 492764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 492764 Ave neighs/atom = 123.191 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 313.5766 -17373.969 0 -17211.878 -170.91312 43920.267 2000 305.05707 -17378.948 0 -17221.26 -652.06232 43920.098 Loop time of 22.5165 on 1 procs for 1000 steps with 4000 atoms Performance: 3.837 ns/day, 6.255 hours/ns, 44.412 timesteps/s 51.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.214 | 22.214 | 22.214 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033556 | 0.033556 | 0.033556 | 0.0 | 0.15 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.22584 | 0.22584 | 0.22584 | 0.0 | 1.00 Other | | 0.04296 | | | 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: 488775 ave 488775 max 488775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488775 Ave neighs/atom = 122.194 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 305.05707 -17378.948 0 -17221.26 -652.06232 43920.098 3000 310.76876 -17380.97 0 -17220.33 1127.6411 43868.436 Loop time of 21.7862 on 1 procs for 1000 steps with 4000 atoms Performance: 3.966 ns/day, 6.052 hours/ns, 45.901 timesteps/s 60.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.124 | 19.124 | 19.124 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064884 | 0.064884 | 0.064884 | 0.0 | 0.33 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.17145 | 0.17145 | 0.17145 | 0.0 | 0.88 Other | | 0.01846 | | | 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: 490349 ave 490349 max 490349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490349 Ave neighs/atom = 122.587 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 270.47281 -17401.929 0 -17262.119 -304.80322 43859.859 4000 268.5318 -17397.443 0 -17258.636 -1580.7345 43902.305 Loop time of 21.6986 on 1 procs for 1000 steps with 4000 atoms Performance: 3.982 ns/day, 6.027 hours/ns, 46.086 timesteps/s 54.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.382 | 21.382 | 21.382 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058271 | 0.058271 | 0.058271 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.22859 | 0.22859 | 0.22859 | 0.0 | 1.05 Other | | 0.0299 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 490474 ave 490474 max 490474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490474 Ave neighs/atom = 122.618 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 268.5318 -17397.443 0 -17258.636 -1580.7345 43902.305 5000 271.79308 -17403.851 0 -17263.358 -1812.0996 43899.775 Loop time of 19.3134 on 1 procs for 1000 steps with 4000 atoms Performance: 4.474 ns/day, 5.365 hours/ns, 51.777 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 | 19.051 | 19.051 | 19.051 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06745 | 0.06745 | 0.06745 | 0.0 | 0.35 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17602 | 0.17602 | 0.17602 | 0.0 | 0.91 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: 489555 ave 489555 max 489555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489555 Ave neighs/atom = 122.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.12079089534, Press = 245.154797850435 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 271.79308 -17403.851 0 -17263.358 -1812.0996 43899.775 6000 272.771 -17400.182 0 -17259.183 -1090.3997 43885.775 Loop time of 19.3608 on 1 procs for 1000 steps with 4000 atoms Performance: 4.463 ns/day, 5.378 hours/ns, 51.651 timesteps/s 62.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.095 | 19.095 | 19.095 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065468 | 0.065468 | 0.065468 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16701 | 0.16701 | 0.16701 | 0.0 | 0.86 Other | | 0.03329 | | | 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: 490529 ave 490529 max 490529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490529 Ave neighs/atom = 122.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.663737936896, Press = 26.2694490688153 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 272.771 -17400.182 0 -17259.183 -1090.3997 43885.775 7000 265.20289 -17401.088 0 -17264.002 -1925.4732 43902.88 Loop time of 18.3593 on 1 procs for 1000 steps with 4000 atoms Performance: 4.706 ns/day, 5.100 hours/ns, 54.468 timesteps/s 66.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.123 | 18.123 | 18.123 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034645 | 0.034645 | 0.034645 | 0.0 | 0.19 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18344 | 0.18344 | 0.18344 | 0.0 | 1.00 Other | | 0.01773 | | | 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: 489822 ave 489822 max 489822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489822 Ave neighs/atom = 122.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.991487255861, Press = -5.71693955005681 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 265.20289 -17401.088 0 -17264.002 -1925.4732 43902.88 8000 267.74234 -17398.786 0 -17260.387 -809.34177 43877.027 Loop time of 19.6027 on 1 procs for 1000 steps with 4000 atoms Performance: 4.408 ns/day, 5.445 hours/ns, 51.013 timesteps/s 61.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.328 | 19.328 | 19.328 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034102 | 0.034102 | 0.034102 | 0.0 | 0.17 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22315 | 0.22315 | 0.22315 | 0.0 | 1.14 Other | | 0.01744 | | | 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: 489408 ave 489408 max 489408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489408 Ave neighs/atom = 122.352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.811041668904, Press = -9.07324518991058 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 267.74234 -17398.786 0 -17260.387 -809.34177 43877.027 9000 279.73459 -17406.894 0 -17262.296 -421.79621 43859.052 Loop time of 17.2924 on 1 procs for 1000 steps with 4000 atoms Performance: 4.996 ns/day, 4.803 hours/ns, 57.829 timesteps/s 68.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.026 | 17.026 | 17.026 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033425 | 0.033425 | 0.033425 | 0.0 | 0.19 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.21586 | 0.21586 | 0.21586 | 0.0 | 1.25 Other | | 0.0173 | | | 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: 489949 ave 489949 max 489949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489949 Ave neighs/atom = 122.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.7149091816, Press = -2.87767329445161 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 279.73459 -17406.894 0 -17262.296 -421.79621 43859.052 10000 270.25287 -17400.977 0 -17261.28 530.55515 43842.219 Loop time of 19.9106 on 1 procs for 1000 steps with 4000 atoms Performance: 4.339 ns/day, 5.531 hours/ns, 50.224 timesteps/s 58.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.659 | 19.659 | 19.659 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072706 | 0.072706 | 0.072706 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16126 | 0.16126 | 0.16126 | 0.0 | 0.81 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: 490209 ave 490209 max 490209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490209 Ave neighs/atom = 122.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.759266012502, Press = 5.33832517714555 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 270.25287 -17400.977 0 -17261.28 530.55515 43842.219 11000 271.53935 -17404.136 0 -17263.774 1340.4843 43818.547 Loop time of 17.8556 on 1 procs for 1000 steps with 4000 atoms Performance: 4.839 ns/day, 4.960 hours/ns, 56.005 timesteps/s 69.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.663 | 17.663 | 17.663 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035273 | 0.035273 | 0.035273 | 0.0 | 0.20 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13879 | 0.13879 | 0.13879 | 0.0 | 0.78 Other | | 0.01826 | | | 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: 490303 ave 490303 max 490303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490303 Ave neighs/atom = 122.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.451477557625, Press = 6.75134553641996 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 271.53935 -17404.136 0 -17263.774 1340.4843 43818.547 12000 278.20268 -17405.594 0 -17261.788 1335.7866 43814.422 Loop time of 18.9941 on 1 procs for 1000 steps with 4000 atoms Performance: 4.549 ns/day, 5.276 hours/ns, 52.648 timesteps/s 65.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.751 | 18.751 | 18.751 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035439 | 0.035439 | 0.035439 | 0.0 | 0.19 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1896 | 0.1896 | 0.1896 | 0.0 | 1.00 Other | | 0.01829 | | | 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: 490698 ave 490698 max 490698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490698 Ave neighs/atom = 122.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.522956445767, Press = 7.63859595726471 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 278.20268 -17405.594 0 -17261.788 1335.7866 43814.422 13000 279.25081 -17399.125 0 -17254.777 3134.2236 43779.075 Loop time of 17.096 on 1 procs for 1000 steps with 4000 atoms Performance: 5.054 ns/day, 4.749 hours/ns, 58.493 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 | 16.876 | 16.876 | 16.876 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034384 | 0.034384 | 0.034384 | 0.0 | 0.20 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1522 | 0.1522 | 0.1522 | 0.0 | 0.89 Other | | 0.03331 | | | 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: 490851 ave 490851 max 490851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490851 Ave neighs/atom = 122.713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.694209316292, Press = 15.0669733311602 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 279.25081 -17399.125 0 -17254.777 3134.2236 43779.075 14000 272.37698 -17402.322 0 -17261.527 86.510468 43849.132 Loop time of 19.0491 on 1 procs for 1000 steps with 4000 atoms Performance: 4.536 ns/day, 5.291 hours/ns, 52.496 timesteps/s 64.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.801 | 18.801 | 18.801 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062476 | 0.062476 | 0.062476 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15137 | 0.15137 | 0.15137 | 0.0 | 0.79 Other | | 0.03427 | | | 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: 491140 ave 491140 max 491140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491140 Ave neighs/atom = 122.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.881697132973, Press = 9.47900391281824 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 272.37698 -17402.322 0 -17261.527 86.510468 43849.132 15000 269.79637 -17398.718 0 -17259.257 -529.29096 43870.184 Loop time of 18.1062 on 1 procs for 1000 steps with 4000 atoms Performance: 4.772 ns/day, 5.029 hours/ns, 55.230 timesteps/s 70.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.858 | 17.858 | 17.858 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048054 | 0.048054 | 0.048054 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16527 | 0.16527 | 0.16527 | 0.0 | 0.91 Other | | 0.0346 | | | 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: 489973 ave 489973 max 489973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489973 Ave neighs/atom = 122.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.013485543122, Press = 6.5764910317293 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 269.79637 -17398.718 0 -17259.257 -529.29096 43870.184 16000 272.36188 -17406.227 0 -17265.44 -1059.7025 43874.622 Loop time of 16.2747 on 1 procs for 1000 steps with 4000 atoms Performance: 5.309 ns/day, 4.521 hours/ns, 61.445 timesteps/s 76.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.048 | 16.048 | 16.048 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035522 | 0.035522 | 0.035522 | 0.0 | 0.22 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17234 | 0.17234 | 0.17234 | 0.0 | 1.06 Other | | 0.01845 | | | 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: 489935 ave 489935 max 489935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489935 Ave neighs/atom = 122.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.928784767246, Press = 2.83659531163517 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 272.36188 -17406.227 0 -17265.44 -1059.7025 43874.622 17000 274.02656 -17403.218 0 -17261.571 -1353.0177 43889.042 Loop time of 17.2854 on 1 procs for 1000 steps with 4000 atoms Performance: 4.998 ns/day, 4.802 hours/ns, 57.852 timesteps/s 73.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.024 | 17.024 | 17.024 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067993 | 0.067993 | 0.067993 | 0.0 | 0.39 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17469 | 0.17469 | 0.17469 | 0.0 | 1.01 Other | | 0.01851 | | | 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: 490354 ave 490354 max 490354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490354 Ave neighs/atom = 122.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.881198929465, Press = 1.11019308235627 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 274.02656 -17403.218 0 -17261.571 -1353.0177 43889.042 18000 270.49612 -17402.154 0 -17262.332 -1297.9871 43888.813 Loop time of 14.1104 on 1 procs for 1000 steps with 4000 atoms Performance: 6.123 ns/day, 3.920 hours/ns, 70.870 timesteps/s 82.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.887 | 13.887 | 13.887 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04542 | 0.04542 | 0.04542 | 0.0 | 0.32 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16016 | 0.16016 | 0.16016 | 0.0 | 1.14 Other | | 0.01763 | | | 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: 490223 ave 490223 max 490223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490223 Ave neighs/atom = 122.556 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.98605665219, Press = -3.00526371421676 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 270.49612 -17402.154 0 -17262.332 -1297.9871 43888.813 19000 278.12441 -17399.039 0 -17255.274 -87.557595 43860.476 Loop time of 18.1515 on 1 procs for 1000 steps with 4000 atoms Performance: 4.760 ns/day, 5.042 hours/ns, 55.092 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 | 17.917 | 17.917 | 17.917 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035149 | 0.035149 | 0.035149 | 0.0 | 0.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16509 | 0.16509 | 0.16509 | 0.0 | 0.91 Other | | 0.03443 | | | 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: 490017 ave 490017 max 490017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490017 Ave neighs/atom = 122.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.095145676158, Press = -1.90110967940866 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocatioation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 311.61247 -17381.079 0 -17220.003 -1519.2971 43940.283 20000 314.29816 -17378.001 0 -17215.537 2518.0971 43839.341 Loop time of 17.1441 on 1 procs for 1000 steps with 4000 atoms Performance: 5.040 ns/day, 4.762 hours/ns, 58.329 timesteps/s 69.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.926 | 16.926 | 16.926 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0497 | 0.0497 | 0.0497 | 0.0 | 0.29 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1347 | 0.1347 | 0.1347 | 0.0 | 0.79 Other | | 0.03353 | | | 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: 488642 ave 488642 max 488642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488642 Ave neighs/atom = 122.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.517550595265, Press = 3.04938516189172 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 314.29816 -17378.001 0 -17215.537 2518.0971 43839.341 21000 319.32342 -17384.364 0 -17219.302 -1379.5645 43933.628 Loop time of 17.559 on 1 procs for 1000 steps with 4000 atoms Performance: 4.921 ns/day, 4.877 hours/ns, 56.951 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 | 17.29 | 17.29 | 17.29 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043716 | 0.043716 | 0.043716 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17905 | 0.17905 | 0.17905 | 0.0 | 1.02 Other | | 0.04642 | | | 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: 489332 ave 489332 max 489332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489332 Ave neighs/atom = 122.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.541671204973, Press = -4.90155485085089 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 319.32342 -17384.364 0 -17219.302 -1379.5645 43933.628 22000 311.56943 -17380.516 0 -17219.462 -664.46452 43919.125 Loop time of 15.528 on 1 procs for 1000 steps with 4000 atoms Performance: 5.564 ns/day, 4.313 hours/ns, 64.400 timesteps/s 79.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.318 | 15.318 | 15.318 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050425 | 0.050425 | 0.050425 | 0.0 | 0.32 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.14078 | 0.14078 | 0.14078 | 0.0 | 0.91 Other | | 0.01847 | | | 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: 488638 ave 488638 max 488638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488638 Ave neighs/atom = 122.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.558356267954, Press = 3.34625761065027 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 311.56943 -17380.516 0 -17219.462 -664.46452 43919.125 23000 317.983 -17381.096 0 -17216.727 1352.4806 43868.233 Loop time of 15.7577 on 1 procs for 1000 steps with 4000 atoms Performance: 5.483 ns/day, 4.377 hours/ns, 63.461 timesteps/s 79.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.5 | 15.5 | 15.5 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035854 | 0.035854 | 0.035854 | 0.0 | 0.23 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19127 | 0.19127 | 0.19127 | 0.0 | 1.21 Other | | 0.03087 | | | 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: 488738 ave 488738 max 488738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488738 Ave neighs/atom = 122.184 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.506435805016, Press = 0.980836559349495 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 317.983 -17381.096 0 -17216.727 1352.4806 43868.233 24000 306.59719 -17382.66 0 -17224.177 -434.39234 43905.224 Loop time of 15.3248 on 1 procs for 1000 steps with 4000 atoms Performance: 5.638 ns/day, 4.257 hours/ns, 65.254 timesteps/s 82.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.109 | 15.109 | 15.109 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047895 | 0.047895 | 0.047895 | 0.0 | 0.31 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14967 | 0.14967 | 0.14967 | 0.0 | 0.98 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: 489488 ave 489488 max 489488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489488 Ave neighs/atom = 122.372 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.472306452691, Press = -0.802509450011511 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 306.59719 -17382.66 0 -17224.177 -434.39234 43905.224 25000 314.70378 -17381.419 0 -17218.745 -852.18274 43924.09 Loop time of 17.4552 on 1 procs for 1000 steps with 4000 atoms Performance: 4.950 ns/day, 4.849 hours/ns, 57.290 timesteps/s 69.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.235 | 17.235 | 17.235 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063207 | 0.063207 | 0.063207 | 0.0 | 0.36 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.13831 | 0.13831 | 0.13831 | 0.0 | 0.79 Other | | 0.01832 | | | 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: 488965 ave 488965 max 488965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488965 Ave neighs/atom = 122.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.458762643958, Press = 2.76404868278412 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 314.70378 -17381.419 0 -17218.745 -852.18274 43924.09 26000 306.95442 -17381.194 0 -17222.526 2670.7835 43828.899 Loop time of 15.1176 on 1 procs for 1000 steps with 4000 atoms Performance: 5.715 ns/day, 4.199 hours/ns, 66.148 timesteps/s 80.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.941 | 14.941 | 14.941 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03436 | 0.03436 | 0.03436 | 0.0 | 0.23 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12386 | 0.12386 | 0.12386 | 0.0 | 0.82 Other | | 0.01835 | | | 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: 488945 ave 488945 max 488945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488945 Ave neighs/atom = 122.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.381308996702, Press = -0.14143955130789 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 306.95442 -17381.194 0 -17222.526 2670.7835 43828.899 27000 309.53969 -17380.936 0 -17220.931 -2726.5195 43970.665 Loop time of 16.5783 on 1 procs for 1000 steps with 4000 atoms Performance: 5.212 ns/day, 4.605 hours/ns, 60.320 timesteps/s 76.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.295 | 16.295 | 16.295 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047941 | 0.047941 | 0.047941 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21649 | 0.21649 | 0.21649 | 0.0 | 1.31 Other | | 0.01877 | | | 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: 489456 ave 489456 max 489456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489456 Ave neighs/atom = 122.364 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.347025788599, Press = -0.868841151800991 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 309.53969 -17380.936 0 -17220.931 -2726.5195 43970.665 28000 316.94845 -17379.922 0 -17216.088 -103.62448 43905.144 Loop time of 15.6919 on 1 procs for 1000 steps with 4000 atoms Performance: 5.506 ns/day, 4.359 hours/ns, 63.727 timesteps/s 77.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.455 | 15.455 | 15.455 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034617 | 0.034617 | 0.034617 | 0.0 | 0.22 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18364 | 0.18364 | 0.18364 | 0.0 | 1.17 Other | | 0.01846 | | | 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: 488390 ave 488390 max 488390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488390 Ave neighs/atom = 122.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.261889182755, Press = 3.05732286974934 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 316.94845 -17379.922 0 -17216.088 -103.62448 43905.144 29000 301.55297 -17375.972 0 -17220.096 1700.8755 43860.929 Loop time of 16.436 on 1 procs for 1000 steps with 4000 atoms Performance: 5.257 ns/day, 4.566 hours/ns, 60.842 timesteps/s 72.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.204 | 16.204 | 16.204 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050049 | 0.050049 | 0.050049 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16353 | 0.16353 | 0.16353 | 0.0 | 0.99 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: 489218 ave 489218 max 489218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489218 Ave neighs/atom = 122.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.245450960413, Press = 0.491295648609569 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 301.55297 -17375.972 0 -17220.096 1700.8755 43860.929 30000 314.74113 -17376.946 0 -17214.253 -1623.4673 43950.792 Loop time of 13.7723 on 1 procs for 1000 steps with 4000 atoms Performance: 6.273 ns/day, 3.826 hours/ns, 72.610 timesteps/s 85.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.543 | 13.543 | 13.543 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033797 | 0.033797 | 0.033797 | 0.0 | 0.25 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1461 | 0.1461 | 0.1461 | 0.0 | 1.06 Other | | 0.04967 | | | 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: 488680 ave 488680 max 488680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488680 Ave neighs/atom = 122.17 Neighbor list builds = 0 Dangerous builds = 0 43900.7922363376 ALL DONE Total wall time: 0:08:46 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 332.99903 -17370.032 0 -17197.901 341.67613 43913.412 31000 326.54199 -17366.487 0 -17197.694 20.021176 43929.725 Loop time of 14.8078 on 1 procs for 1000 steps with 4000 atoms Performance: 5.835 ns/day, 4.113 hours/ns, 67.532 timesteps/s 78.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.628 | 14.628 | 14.628 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032738 | 0.032738 | 0.032738 | 0.0 | 0.22 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11651 | 0.11651 | 0.11651 | 0.0 | 0.79 Other | | 0.03029 | | | 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: 488495 ave 488495 max 488495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488495 Ave neighs/atom = 122.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.067310978794, Press = 4.04187973628662 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 326.54199 -17366.487 0 -17197.694 20.021176 43929.725 32000 332.99442 -17371.804 0 -17199.675 -1215.9954 43954.606 Loop time of 14.9362 on 1 procs for 1000 steps with 4000 atoms Performance: 5.785 ns/day, 4.149 hours/ns, 66.951 timesteps/s 83.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.743 | 14.743 | 14.743 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03476 | 0.03476 | 0.03476 | 0.0 | 0.23 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13988 | 0.13988 | 0.13988 | 0.0 | 0.94 Other | | 0.01822 | | | 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: 487702 ave 487702 max 487702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487702 Ave neighs/atom = 121.925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.141469595885, Press = 0.818364316897125 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 332.99442 -17371.804 0 -17199.675 -1215.9954 43954.606 33000 335.95144 -17372.397 0 -17198.74 1321.2452 43886.645 Loop time of 12.7011 on 1 procs for 1000 steps with 4000 atoms Performance: 6.803 ns/day, 3.528 hours/ns, 78.733 timesteps/s 92.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.533 | 12.533 | 12.533 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03311 | 0.03311 | 0.03311 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11714 | 0.11714 | 0.11714 | 0.0 | 0.92 Other | | 0.01789 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 488085 ave 488085 max 488085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488085 Ave neighs/atom = 122.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.128536963269, Press = 4.55014259348371 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 335.95144 -17372.397 0 -17198.74 1321.2452 43886.645 34000 330.04504 -17374.496 0 -17203.892 -2218.0936 43977.896 Loop time of 13.3158 on 1 procs for 1000 steps with 4000 atoms Performance: 6.489 ns/day, 3.699 hours/ns, 75.099 timesteps/s 87.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.135 | 13.135 | 13.135 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047744 | 0.047744 | 0.047744 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11532 | 0.11532 | 0.11532 | 0.0 | 0.87 Other | | 0.01771 | | | 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: 488827 ave 488827 max 488827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488827 Ave neighs/atom = 122.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.126066934216, Press = 1.15495006411607 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 330.04504 -17374.496 0 -17203.892 -2218.0936 43977.896 35000 341.29902 -17372.441 0 -17196.02 1883.3666 43873.959 Loop time of 13.2923 on 1 procs for 1000 steps with 4000 atoms Performance: 6.500 ns/day, 3.692 hours/ns, 75.232 timesteps/s 89.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.12 | 13.12 | 13.12 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034617 | 0.034617 | 0.034617 | 0.0 | 0.26 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1198 | 0.1198 | 0.1198 | 0.0 | 0.90 Other | | 0.01791 | | | 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: 487809 ave 487809 max 487809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487809 Ave neighs/atom = 121.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.077396651341, Press = 3.09135952538917 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 341.29902 -17372.441 0 -17196.02 1883.3666 43873.959 36000 324.37224 -17370.64 0 -17202.968 -943.40748 43946.437 Loop time of 13.2411 on 1 procs for 1000 steps with 4000 atoms Performance: 6.525 ns/day, 3.678 hours/ns, 75.522 timesteps/s 86.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.049 | 13.049 | 13.049 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048141 | 0.048141 | 0.048141 | 0.0 | 0.36 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.12642 | 0.12642 | 0.12642 | 0.0 | 0.95 Other | | 0.01779 | | | 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: 488681 ave 488681 max 488681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488681 Ave neighs/atom = 122.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.043968424843, Press = 2.15676116294574 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 324.37224 -17370.64 0 -17202.968 -943.40748 43946.437 37000 333.0309 -17369.943 0 -17197.796 453.83951 43912.027 Loop time of 13.2002 on 1 procs for 1000 steps with 4000 atoms Performance: 6.545 ns/day, 3.667 hours/ns, 75.757 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 | 13.014 | 13.014 | 13.014 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033265 | 0.033265 | 0.033265 | 0.0 | 0.25 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.118 | 0.118 | 0.118 | 0.0 | 0.89 Other | | 0.0345 | | | 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: 488196 ave 488196 max 488196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488196 Ave neighs/atom = 122.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.035762124622, Press = 2.38722153615192 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 333.0309 -17369.943 0 -17197.796 453.83951 43912.027 38000 333.02952 -17370.535 0 -17198.388 -616.41729 43942.631 Loop time of 14.466 on 1 procs for 1000 steps with 4000 atoms Performance: 5.973 ns/day, 4.018 hours/ns, 69.128 timesteps/s 81.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.223 | 14.223 | 14.223 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049124 | 0.049124 | 0.049124 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17539 | 0.17539 | 0.17539 | 0.0 | 1.21 Other | | 0.01809 | | | 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: 488546 ave 488546 max 488546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488546 Ave neighs/atom = 122.136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.969589066343, Press = 1.88386780211855 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 333.02952 -17370.535 0 -17198.388 -616.41729 43942.631 39000 332.23773 -17373.453 0 -17201.716 2476.8414 43855.637 Loop time of 12.4903 on 1 procs for 1000 steps with 4000 atoms Performance: 6.917 ns/day, 3.470 hours/ns, 80.062 timesteps/s 92.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.305 | 12.305 | 12.305 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032986 | 0.032986 | 0.032986 | 0.0 | 0.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13328 | 0.13328 | 0.13328 | 0.0 | 1.07 Other | | 0.01909 | | | 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: 487806 ave 487806 max 487806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487806 Ave neighs/atom = 121.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.962893019965, Press = 2.52993987105854 Setting up Verlet run ... Unit style : metal Current step : 39000 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 39000 332.23773 -17373.453 0 -17201.716 2476.8414 43855.637 40000 330.97347 -17368.957 0 -17197.873 -2626.2927 43995.599 Loop time of 13.5338 on 1 procs for 1000 steps with 4000 atoms Performance: 6.384 ns/day, 3.759 hours/ns, 73.889 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 | 13.307 | 13.307 | 13.307 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054849 | 0.054849 | 0.054849 | 0.0 | 0.41 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15353 | 0.15353 | 0.15353 | 0.0 | 1.13 Other | | 0.0182 | | | 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: 488596 ave 488596 max 488596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488596 Ave neighs/atom = 122.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.908695562979, Press = 2.26451648811315 Setting up Verlet run ... Unit style : metal Current step : 40000 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 40000 330.97347 -17368.957 0 -17197.873 -2626.2927 43995.599 41000 331.06799 -17371.063 0 -17199.931 1398.574 43883.486 Loop time of 13.4106 on 1 procs for 1000 steps with 4000 atoms Performance: 6.443 ns/day, 3.725 hours/ns, 74.568 timesteps/s 89.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.241 | 13.241 | 13.241 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033363 | 0.033363 | 0.033363 | 0.0 | 0.25 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1187 | 0.1187 | 0.1187 | 0.0 | 0.89 Other | | 0.01792 | | | 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: 487550 ave 487550 max 487550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487550 Ave neighs/atom = 121.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.885717999509, Press = 1.36573675913335 Setting up Verlet run ... Unit style : metal Current step : 41000 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 41000 331.06799 -17371.063 0 -17199.931 1398.574 43883.486 42000 334.04232 -17370.355 0 -17197.685 -216.59704 43931.431 Loop time of 11.8034 on 1 procs for 1000 steps with 4000 atoms Performance: 7.320 ns/day, 3.279 hours/ns, 84.721 timesteps/s 98.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.622 | 11.622 | 11.622 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049504 | 0.049504 | 0.049504 | 0.0 | 0.42 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11413 | 0.11413 | 0.11413 | 0.0 | 0.97 Other | | 0.01794 | | | 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: 488637 ave 488637 max 488637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488637 Ave neighs/atom = 122.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.833278248405, Press = 2.64219320923004 Setting up Verlet run ... Unit style : metal Current step : 42000 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 42000 334.04232 -17370.355 0 -17197.685 -216.59704 43931.431 43000 336.514 -17375.783 0 -17201.835 176.88092 43912.231 Loop time of 13.3979 on 1 procs for 1000 steps with 4000 atoms Performance: 6.449 ns/day, 3.722 hours/ns, 74.638 timesteps/s 88.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.204 | 13.204 | 13.204 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042144 | 0.042144 | 0.042144 | 0.0 | 0.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13315 | 0.13315 | 0.13315 | 0.0 | 0.99 Other | | 0.01817 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 487924 ave 487924 max 487924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487924 Ave neighs/atom = 121.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.828533543233, Press = 1.29382187845993 Setting up Verlet run ... Unit style : metal Current step : 43000 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 43000 336.514 -17375.783 0 -17201.835 176.88092 43912.231 44000 337.55648 -17371.195 0 -17196.709 -444.7919 43936.815 Loop time of 12.474 on 1 procs for 1000 steps with 4000 atoms Performance: 6.926 ns/day, 3.465 hours/ns, 80.167 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 | 12.293 | 12.293 | 12.293 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034585 | 0.034585 | 0.034585 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12665 | 0.12665 | 0.12665 | 0.0 | 1.02 Other | | 0.01979 | | | 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: 488726 ave 488726 max 488726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488726 Ave neighs/atom = 122.181 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.778262548789, Press = 2.04861847608867 Setting up Verlet run ... Unit style : metal Current step : 44000 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 44000 337.55648 -17371.195 0 -17196.709 -444.7919 43936.815 45000 330.99535 -17374.72 0 -17203.625 134.39379 43914.081 Loop time of 12.4192 on 1 procs for 1000 steps with 4000 atoms Performance: 6.957 ns/day, 3.450 hours/ns, 80.521 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 | 12.238 | 12.238 | 12.238 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034713 | 0.034713 | 0.034713 | 0.0 | 0.28 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1266 | 0.1266 | 0.1266 | 0.0 | 1.02 Other | | 0.02027 | | | 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: 487869 ave 487869 max 487869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487869 Ave neighs/atom = 121.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.761486893055, Press = 1.85694736829147 Setting up Verlet run ... Unit style : metal Current step : 45000 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 45000 330.99535 -17374.72 0 -17203.625 134.39379 43914.081 46000 334.636 -17370.907 0 -17197.93 -558.36555 43941.869 Loop time of 12.4014 on 1 procs for 1000 steps with 4000 atoms Performance: 6.967 ns/day, 3.445 hours/ns, 80.636 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 | 12.219 | 12.219 | 12.219 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035026 | 0.035026 | 0.035026 | 0.0 | 0.28 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12737 | 0.12737 | 0.12737 | 0.0 | 1.03 Other | | 0.01969 | | | 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: 488508 ave 488508 max 488508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488508 Ave neighs/atom = 122.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.71983703904, Press = 1.8317574697286 Setting up Verlet run ... Unit style : metal Current step : 46000 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 46000 334.636 -17370.907 0 -17197.93 -558.36555 43941.869 47000 328.0237 -17370.668 0 -17201.109 715.06638 43902.409 Loop time of 12.5014 on 1 procs for 1000 steps with 4000 atoms Performance: 6.911 ns/day, 3.473 hours/ns, 79.991 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 | 12.317 | 12.317 | 12.317 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035124 | 0.035124 | 0.035124 | 0.0 | 0.28 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12922 | 0.12922 | 0.12922 | 0.0 | 1.03 Other | | 0.01967 | | | 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: 487994 ave 487994 max 487994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487994 Ave neighs/atom = 121.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.726875080244, Press = 1.34022098220796 Setting up Verlet run ... Unit style : metal Current step : 47000 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 47000 328.0237 -17370.668 0 -17201.109 715.06638 43902.409 48000 338.15622 -17371.388 0 -17196.591 -1459.9247 43962.645 Loop time of 12.4724 on 1 procs for 1000 steps with 4000 atoms Performance: 6.927 ns/day, 3.465 hours/ns, 80.177 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 | 12.29 | 12.29 | 12.29 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034956 | 0.034956 | 0.034956 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1279 | 0.1279 | 0.1279 | 0.0 | 1.03 Other | | 0.01982 | | | 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: 488518 ave 488518 max 488518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488518 Ave neighs/atom = 122.129 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.73148939126, Press = 2.61531907523022 Setting up Verlet run ... Unit style : metal Current step : 48000 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 48000 338.15622 -17371.388 0 -17196.591 -1459.9247 43962.645 49000 330.11608 -17369.302 0 -17198.661 729.75898 43906.745 Loop time of 12.4704 on 1 procs for 1000 steps with 4000 atoms Performance: 6.928 ns/day, 3.464 hours/ns, 80.190 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 | 12.289 | 12.289 | 12.289 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034899 | 0.034899 | 0.034899 | 0.0 | 0.28 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12671 | 0.12671 | 0.12671 | 0.0 | 1.02 Other | | 0.02013 | | | 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: 488162 ave 488162 max 488162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488162 Ave neighs/atom = 122.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.688098012452, Press = 0.110603493018574 Setting up Verlet run ... Unit style : metal Current step : 49000 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 49000 330.11608 -17369.302 0 -17198.661 729.75898 43906.745 50000 326.23519 -17370.884 0 -17202.249 -92.381475 43922.681 Loop time of 12.3811 on 1 procs for 1000 steps with 4000 atoms Performance: 6.978 ns/day, 3.439 hours/ns, 80.768 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 | 12.199 | 12.199 | 12.199 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034855 | 0.034855 | 0.034855 | 0.0 | 0.28 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12697 | 0.12697 | 0.12697 | 0.0 | 1.03 Other | | 0.01988 | | | 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: 487960 ave 487960 max 487960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487960 Ave neighs/atom = 121.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.70632001452, Press = 2.91160355071959 Setting up Verlet run ... Unit style : metal Current step : 50000 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 50000 326.23519 -17370.884 0 -17202.249 -92.381475 43922.681 51000 332.3895 -17370.508 0 -17198.692 -283.57196 43935.453 Loop time of 12.4631 on 1 procs for 1000 steps with 4000 atoms Performance: 6.932 ns/day, 3.462 hours/ns, 80.237 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 | 12.281 | 12.281 | 12.281 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035068 | 0.035068 | 0.035068 | 0.0 | 0.28 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12737 | 0.12737 | 0.12737 | 0.0 | 1.02 Other | | 0.01984 | | | 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: 488398 ave 488398 max 488398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488398 Ave neighs/atom = 122.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.707594968925, Press = 1.11075980562953 Setting up Verlet run ... Unit style : metal Current step : 51000 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 51000 332.3895 -17370.508 0 -17198.692 -283.57196 43935.453 52000 340.85179 -17370.162 0 -17193.972 382.35481 43917.825 Loop time of 12.4076 on 1 procs for 1000 steps with 4000 atoms Performance: 6.963 ns/day, 3.447 hours/ns, 80.596 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 | 12.225 | 12.225 | 12.225 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035184 | 0.035184 | 0.035184 | 0.0 | 0.28 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.12755 | 0.12755 | 0.12755 | 0.0 | 1.03 Other | | 0.01947 | | | 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: 487864 ave 487864 max 487864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487864 Ave neighs/atom = 121.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.719310890188, Press = 1.61734861640814 Setting up Verlet run ... Unit style : metal Current step : 52000 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 52000 340.85179 -17370.162 0 -17193.972 382.35481 43917.825 53000 324.96698 -17370.567 0 -17202.588 -418.69883 43932.29 Loop time of 12.4888 on 1 procs for 1000 steps with 4000 atoms Performance: 6.918 ns/day, 3.469 hours/ns, 80.072 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 | 12.306 | 12.306 | 12.306 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035127 | 0.035127 | 0.035127 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12759 | 0.12759 | 0.12759 | 0.0 | 1.02 Other | | 0.01963 | | | 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: 488317 ave 488317 max 488317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488317 Ave neighs/atom = 122.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.730487949888, Press = 1.52867315991122 Setting up Verlet run ... Unit style : metal Current step : 53000 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 53000 324.96698 -17370.567 0 -17202.588 -418.69883 43932.29 54000 337.39637 -17369.31 0 -17194.906 1095.3529 43896.68 Loop time of 12.6358 on 1 procs for 1000 steps with 4000 atoms Performance: 6.838 ns/day, 3.510 hours/ns, 79.140 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 | 12.454 | 12.454 | 12.454 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035502 | 0.035502 | 0.035502 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12724 | 0.12724 | 0.12724 | 0.0 | 1.01 Other | | 0.01912 | | | 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: 488611 ave 488611 max 488611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488611 Ave neighs/atom = 122.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.728086607764, Press = 1.13861321755089 Setting up Verlet run ... Unit style : metal Current step : 54000 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 54000 337.39637 -17369.31 0 -17194.906 1095.3529 43896.68 55000 330.34595 -17371.877 0 -17201.118 -1364.6603 43957.714 Loop time of 12.6688 on 1 procs for 1000 steps with 4000 atoms Performance: 6.820 ns/day, 3.519 hours/ns, 78.934 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 | 12.485 | 12.485 | 12.485 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035551 | 0.035551 | 0.035551 | 0.0 | 0.28 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12903 | 0.12903 | 0.12903 | 0.0 | 1.02 Other | | 0.01899 | | | 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: 488383 ave 488383 max 488383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488383 Ave neighs/atom = 122.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.717658204506, Press = 1.85484296817475 Setting up Verlet run ... Unit style : metal Current step : 55000 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 55000 330.34595 -17371.877 0 -17201.118 -1364.6603 43957.714 56000 334.71943 -17371.228 0 -17198.207 1524.2657 43882.523 Loop time of 12.6782 on 1 procs for 1000 steps with 4000 atoms Performance: 6.815 ns/day, 3.522 hours/ns, 78.876 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 | 12.496 | 12.496 | 12.496 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035251 | 0.035251 | 0.035251 | 0.0 | 0.28 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12769 | 0.12769 | 0.12769 | 0.0 | 1.01 Other | | 0.01908 | | | 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: 488017 ave 488017 max 488017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488017 Ave neighs/atom = 122.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.733667949232, Press = -0.0314963672855491 Setting up Verlet run ... Unit style : metal Current step : 56000 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 56000 334.71943 -17371.228 0 -17198.207 1524.2657 43882.523 57000 341.33238 -17370.285 0 -17193.847 -867.30234 43950.123 Loop time of 12.7916 on 1 procs for 1000 steps with 4000 atoms Performance: 6.754 ns/day, 3.553 hours/ns, 78.176 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 | 12.607 | 12.607 | 12.607 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035409 | 0.035409 | 0.035409 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12967 | 0.12967 | 0.12967 | 0.0 | 1.01 Other | | 0.01941 | | | 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: 488638 ave 488638 max 488638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488638 Ave neighs/atom = 122.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.738545343954, Press = 2.6833566392828 Setting up Verlet run ... Unit style : metal Current step : 57000 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 57000 341.33238 -17370.285 0 -17193.847 -867.30234 43950.123 58000 333.62965 -17373.225 0 -17200.768 -64.101777 43927.568 Loop time of 12.6393 on 1 procs for 1000 steps with 4000 atoms Performance: 6.836 ns/day, 3.511 hours/ns, 79.119 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 | 12.459 | 12.459 | 12.459 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034871 | 0.034871 | 0.034871 | 0.0 | 0.28 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12671 | 0.12671 | 0.12671 | 0.0 | 1.00 Other | | 0.01914 | | | 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: 487992 ave 487992 max 487992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487992 Ave neighs/atom = 121.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.762876374916, Press = 0.816931466761478 Setting up Verlet run ... Unit style : metal Current step : 58000 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 58000 333.62965 -17373.225 0 -17200.768 -64.101777 43927.568 59000 327.42847 -17372.825 0 -17203.573 42.511152 43918.194 Loop time of 12.687 on 1 procs for 1000 steps with 4000 atoms Performance: 6.810 ns/day, 3.524 hours/ns, 78.821 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 | 12.503 | 12.503 | 12.503 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035116 | 0.035116 | 0.035116 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12888 | 0.12888 | 0.12888 | 0.0 | 1.02 Other | | 0.01969 | | | 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: 488330 ave 488330 max 488330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488330 Ave neighs/atom = 122.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.775326760994, Press = 1.7134073039384 Setting up Verlet run ... Unit style : metal Current step : 59000 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 59000 327.42847 -17372.825 0 -17203.573 42.511152 43918.194 60000 337.51047 -17372.365 0 -17197.902 -102.57251 43925.965 Loop time of 12.7738 on 1 procs for 1000 steps with 4000 atoms Performance: 6.764 ns/day, 3.548 hours/ns, 78.285 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 | 12.59 | 12.59 | 12.59 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035628 | 0.035628 | 0.035628 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12893 | 0.12893 | 0.12893 | 0.0 | 1.01 Other | | 0.01951 | | | 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: 488281 ave 488281 max 488281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488281 Ave neighs/atom = 122.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.738024318262, Press = 0.379425735488038 Setting up Verlet run ... Unit style : metal Current step : 60000 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 60000 337.51047 -17372.365 0 -17197.902 -102.57251 43925.965 61000 338.18366 -17374.732 0 -17199.921 114.83177 43916.428 Loop time of 12.752 on 1 procs for 1000 steps with 4000 atoms Performance: 6.775 ns/day, 3.542 hours/ns, 78.419 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 | 12.568 | 12.568 | 12.568 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035378 | 0.035378 | 0.035378 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12939 | 0.12939 | 0.12939 | 0.0 | 1.01 Other | | 0.01936 | | | 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: 488431 ave 488431 max 488431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488431 Ave neighs/atom = 122.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.739932568906, Press = 1.8869304974482 Setting up Verlet run ... Unit style : metal Current step : 61000 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 61000 338.18366 -17374.732 0 -17199.921 114.83177 43916.428 62000 332.51052 -17365.368 0 -17193.49 -892.78345 43958.904 Loop time of 12.6083 on 1 procs for 1000 steps with 4000 atoms Performance: 6.853 ns/day, 3.502 hours/ns, 79.313 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 | 12.428 | 12.428 | 12.428 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034992 | 0.034992 | 0.034992 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12653 | 0.12653 | 0.12653 | 0.0 | 1.00 Other | | 0.01929 | | | 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: 488995 ave 488995 max 488995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488995 Ave neighs/atom = 122.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.752384064198, Press = 0.449524007260645 Setting up Verlet run ... Unit style : metal Current step : 62000 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 62000 332.51052 -17365.368 0 -17193.49 -892.78345 43958.904 63000 325.84848 -17370.232 0 -17201.797 2123.7624 43868.581 Loop time of 12.6947 on 1 procs for 1000 steps with 4000 atoms Performance: 6.806 ns/day, 3.526 hours/ns, 78.773 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 | 12.513 | 12.513 | 12.513 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035084 | 0.035084 | 0.035084 | 0.0 | 0.28 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12745 | 0.12745 | 0.12745 | 0.0 | 1.00 Other | | 0.01951 | | | 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: 487398 ave 487398 max 487398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487398 Ave neighs/atom = 121.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.769357281619, Press = 1.58405782304422 Setting up Verlet run ... Unit style : metal Current step : 63000 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 63000 325.84848 -17370.232 0 -17201.797 2123.7624 43868.581 64000 331.51387 -17368.447 0 -17197.084 -1604.1699 43969.374 Loop time of 12.8522 on 1 procs for 1000 steps with 4000 atoms Performance: 6.723 ns/day, 3.570 hours/ns, 77.808 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 | 12.667 | 12.667 | 12.667 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035847 | 0.035847 | 0.035847 | 0.0 | 0.28 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1301 | 0.1301 | 0.1301 | 0.0 | 1.01 Other | | 0.01916 | | | 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: 488737 ave 488737 max 488737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488737 Ave neighs/atom = 122.184 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.773035339374, Press = 1.12019487930321 Setting up Verlet run ... Unit style : metal Current step : 64000 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 64000 331.51387 -17368.447 0 -17197.084 -1604.1699 43969.374 65000 336.92288 -17371.878 0 -17197.719 1891.3238 43873.273 Loop time of 12.6439 on 1 procs for 1000 steps with 4000 atoms Performance: 6.833 ns/day, 3.512 hours/ns, 79.089 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 | 12.463 | 12.463 | 12.463 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035156 | 0.035156 | 0.035156 | 0.0 | 0.28 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12642 | 0.12642 | 0.12642 | 0.0 | 1.00 Other | | 0.01916 | | | 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: 487717 ave 487717 max 487717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487717 Ave neighs/atom = 121.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.786994297074, Press = 0.988933858421781 Setting up Verlet run ... Unit style : metal Current step : 65000 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 65000 336.92288 -17371.878 0 -17197.719 1891.3238 43873.273 66000 333.92923 -17367.667 0 -17195.055 -1450.6917 43966.802 Loop time of 12.7172 on 1 procs for 1000 steps with 4000 atoms Performance: 6.794 ns/day, 3.533 hours/ns, 78.634 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 | 12.534 | 12.534 | 12.534 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035259 | 0.035259 | 0.035259 | 0.0 | 0.28 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12823 | 0.12823 | 0.12823 | 0.0 | 1.01 Other | | 0.01951 | | | 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: 488719 ave 488719 max 488719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488719 Ave neighs/atom = 122.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.810376797226, Press = 1.31580987650295 Setting up Verlet run ... Unit style : metal Current step : 66000 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 66000 333.92923 -17367.667 0 -17195.055 -1450.6917 43966.802 67000 325.13874 -17373.693 0 -17205.625 433.47872 43908.114 Loop time of 12.6477 on 1 procs for 1000 steps with 4000 atoms Performance: 6.831 ns/day, 3.513 hours/ns, 79.066 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 | 12.465 | 12.465 | 12.465 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034964 | 0.034964 | 0.034964 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12766 | 0.12766 | 0.12766 | 0.0 | 1.01 Other | | 0.01993 | | | 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: 487613 ave 487613 max 487613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487613 Ave neighs/atom = 121.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.789744727993, Press = 0.989646276918425 Setting up Verlet run ... Unit style : metal Current step : 67000 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 67000 325.13874 -17373.693 0 -17205.625 433.47872 43908.114 68000 329.20367 -17368.562 0 -17198.393 -792.6216 43950.496 Loop time of 12.653 on 1 procs for 1000 steps with 4000 atoms Performance: 6.828 ns/day, 3.515 hours/ns, 79.033 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 | 12.471 | 12.471 | 12.471 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035105 | 0.035105 | 0.035105 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12772 | 0.12772 | 0.12772 | 0.0 | 1.01 Other | | 0.01936 | | | 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: 488283 ave 488283 max 488283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488283 Ave neighs/atom = 122.071 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.766109232522, Press = 1.19197033305611 Setting up Verlet run ... Unit style : metal Current step : 68000 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 68000 329.20367 -17368.562 0 -17198.393 -792.6216 43950.496 69000 332.12825 -17368.786 0 -17197.105 154.29832 43921.651 Loop time of 12.5409 on 1 procs for 1000 steps with 4000 atoms Performance: 6.889 ns/day, 3.484 hours/ns, 79.739 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 | 12.36 | 12.36 | 12.36 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03508 | 0.03508 | 0.03508 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1267 | 0.1267 | 0.1267 | 0.0 | 1.01 Other | | 0.019 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 488125 ave 488125 max 488125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488125 Ave neighs/atom = 122.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.764586672714, Press = 0.80039449748015 Setting up Verlet run ... Unit style : metal Current step : 69000 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 69000 332.12825 -17368.786 0 -17197.105 154.29832 43921.651 70000 333.90913 -17368.312 0 -17195.711 -1397.1984 43965.799 Loop time of 12.6881 on 1 procs for 1000 steps with 4000 atoms Performance: 6.810 ns/day, 3.524 hours/ns, 78.814 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 | 12.506 | 12.506 | 12.506 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035088 | 0.035088 | 0.035088 | 0.0 | 0.28 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12769 | 0.12769 | 0.12769 | 0.0 | 1.01 Other | | 0.01908 | | | 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: 488299 ave 488299 max 488299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488299 Ave neighs/atom = 122.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.777033175012, Press = 1.11434996922792 Setting up Verlet run ... Unit style : metal Current step : 70000 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 70000 333.90913 -17368.312 0 -17195.711 -1397.1984 43965.799 71000 331.85315 -17372.835 0 -17201.296 1540.5395 43879.852 Loop time of 12.6907 on 1 procs for 1000 steps with 4000 atoms Performance: 6.808 ns/day, 3.525 hours/ns, 78.798 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 | 12.506 | 12.506 | 12.506 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035358 | 0.035358 | 0.035358 | 0.0 | 0.28 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12974 | 0.12974 | 0.12974 | 0.0 | 1.02 Other | | 0.01944 | | | 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: 487401 ave 487401 max 487401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487401 Ave neighs/atom = 121.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.787142037432, Press = -0.220358956934714 Setting up Verlet run ... Unit style : metal Current step : 71000 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 71000 331.85315 -17372.835 0 -17201.296 1540.5395 43879.852 72000 342.35106 -17367.246 0 -17190.281 -548.57675 43945.772 Loop time of 12.8681 on 1 procs for 1000 steps with 4000 atoms Performance: 6.714 ns/day, 3.574 hours/ns, 77.711 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 | 12.682 | 12.682 | 12.682 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035785 | 0.035785 | 0.035785 | 0.0 | 0.28 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13041 | 0.13041 | 0.13041 | 0.0 | 1.01 Other | | 0.01947 | | | 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: 488587 ave 488587 max 488587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488587 Ave neighs/atom = 122.147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.810694208895, Press = 1.90484955572357 Setting up Verlet run ... Unit style : metal Current step : 72000 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 72000 342.35106 -17367.246 0 -17190.281 -548.57675 43945.772 73000 330.26052 -17370.457 0 -17199.742 73.732082 43919.085 Loop time of 12.7163 on 1 procs for 1000 steps with 4000 atoms Performance: 6.794 ns/day, 3.532 hours/ns, 78.639 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 | 12.533 | 12.533 | 12.533 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035882 | 0.035882 | 0.035882 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12794 | 0.12794 | 0.12794 | 0.0 | 1.01 Other | | 0.01988 | | | 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: 487922 ave 487922 max 487922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487922 Ave neighs/atom = 121.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.831293625962, Press = 0.487636201222019 Setting up Verlet run ... Unit style : metal Current step : 73000 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 73000 330.26052 -17370.457 0 -17199.742 73.732082 43919.085 74000 335.51157 -17368.751 0 -17195.322 144.43171 43926.714 Loop time of 12.6612 on 1 procs for 1000 steps with 4000 atoms Performance: 6.824 ns/day, 3.517 hours/ns, 78.982 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 | 12.476 | 12.476 | 12.476 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035438 | 0.035438 | 0.035438 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12932 | 0.12932 | 0.12932 | 0.0 | 1.02 Other | | 0.02034 | | | 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: 488660 ave 488660 max 488660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488660 Ave neighs/atom = 122.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.866987503956, Press = 1.56152178004788 Setting up Verlet run ... Unit style : metal Current step : 74000 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 74000 335.51157 -17368.751 0 -17195.322 144.43171 43926.714 75000 333.9737 -17369.744 0 -17197.109 -289.83318 43933.08 Loop time of 12.7193 on 1 procs for 1000 steps with 4000 atoms Performance: 6.793 ns/day, 3.533 hours/ns, 78.621 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 | 12.536 | 12.536 | 12.536 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035694 | 0.035694 | 0.035694 | 0.0 | 0.28 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12842 | 0.12842 | 0.12842 | 0.0 | 1.01 Other | | 0.01947 | | | 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: 487830 ave 487830 max 487830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487830 Ave neighs/atom = 121.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.858615537779, Press = 0.223932401434355 Setting up Verlet run ... Unit style : metal Current step : 75000 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 75000 333.9737 -17369.744 0 -17197.109 -289.83318 43933.08 76000 329.02837 -17370.233 0 -17200.154 798.98766 43901.006 Loop time of 12.7452 on 1 procs for 1000 steps with 4000 atoms Performance: 6.779 ns/day, 3.540 hours/ns, 78.461 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 | 12.562 | 12.562 | 12.562 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035563 | 0.035563 | 0.035563 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12798 | 0.12798 | 0.12798 | 0.0 | 1.00 Other | | 0.01958 | | | 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: 488201 ave 488201 max 488201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488201 Ave neighs/atom = 122.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.845468452035, Press = 1.48443987313704 Setting up Verlet run ... Unit style : metal Current step : 76000 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 76000 329.02837 -17370.233 0 -17200.154 798.98766 43901.006 77000 333.40118 -17367.75 0 -17195.411 -690.00752 43948.817 Loop time of 12.7432 on 1 procs for 1000 steps with 4000 atoms Performance: 6.780 ns/day, 3.540 hours/ns, 78.473 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 | 12.559 | 12.559 | 12.559 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035875 | 0.035875 | 0.035875 | 0.0 | 0.28 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.12845 | 0.12845 | 0.12845 | 0.0 | 1.01 Other | | 0.01973 | | | 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: 488533 ave 488533 max 488533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488533 Ave neighs/atom = 122.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850058593314, Press = 0.679824187698636 Setting up Verlet run ... Unit style : metal Current step : 77000 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 77000 333.40118 -17367.75 0 -17195.411 -690.00752 43948.817 78000 331.2038 -17372.364 0 -17201.161 1054.0457 43896.764 Loop time of 12.737 on 1 procs for 1000 steps with 4000 atoms Performance: 6.783 ns/day, 3.538 hours/ns, 78.512 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 | 12.552 | 12.552 | 12.552 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035738 | 0.035738 | 0.035738 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12976 | 0.12976 | 0.12976 | 0.0 | 1.02 Other | | 0.0198 | | | 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: 487724 ave 487724 max 487724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487724 Ave neighs/atom = 121.931 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883452951935, Press = 0.952481911806857 Setting up Verlet run ... Unit style : metal Current step : 78000 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 78000 331.2038 -17372.364 0 -17201.161 1054.0457 43896.764 79000 330.3444 -17368.435 0 -17197.676 -1258.1377 43963.665 Loop time of 12.6973 on 1 procs for 1000 steps with 4000 atoms Performance: 6.805 ns/day, 3.527 hours/ns, 78.757 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 | 12.514 | 12.514 | 12.514 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03564 | 0.03564 | 0.03564 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12858 | 0.12858 | 0.12858 | 0.0 | 1.01 Other | | 0.01922 | | | 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: 488547 ave 488547 max 488547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488547 Ave neighs/atom = 122.137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.88963150976, Press = 0.989246314444298 Setting up Verlet run ... Unit style : metal Current step : 79000 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 79000 330.3444 -17368.435 0 -17197.676 -1258.1377 43963.665 80000 342.5455 -17368.766 0 -17191.701 612.51175 43915.38 Loop time of 12.0315 on 1 procs for 1000 steps with 4000 atoms Performance: 7.181 ns/day, 3.342 hours/ns, 83.116 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 | 11.858 | 11.858 | 11.858 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033934 | 0.033934 | 0.033934 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1208 | 0.1208 | 0.1208 | 0.0 | 1.00 Other | | 0.01886 | | | 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: 487982 ave 487982 max 487982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487982 Ave neighs/atom = 121.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.904231894516, Press = 0.107051012773383 Setting up Verlet run ... Unit style : metal Current step : 80000 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 80000 342.5455 -17368.766 0 -17191.701 612.51175 43915.38 81000 333.0687 -17371.416 0 -17199.249 -259.13622 43930.095 Loop time of 15.6316 on 1 procs for 1000 steps with 4000 atoms Performance: 5.527 ns/day, 4.342 hours/ns, 63.973 timesteps/s 76.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.422 | 15.422 | 15.422 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032939 | 0.032939 | 0.032939 | 0.0 | 0.21 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.15763 | 0.15763 | 0.15763 | 0.0 | 1.01 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: 488227 ave 488227 max 488227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488227 Ave neighs/atom = 122.057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.933596182348, Press = 2.31434637894177 Setting up Verlet run ... Unit style : metal Current step : 81000 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 81000 333.0687 -17371.416 0 -17199.249 -259.13622 43930.095 82000 334.38695 -17362.472 0 -17189.624 -216.58466 43944.684 Loop time of 14.1385 on 1 procs for 1000 steps with 4000 atoms Performance: 6.111 ns/day, 3.927 hours/ns, 70.729 timesteps/s 85.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.952 | 13.952 | 13.952 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045831 | 0.045831 | 0.045831 | 0.0 | 0.32 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12152 | 0.12152 | 0.12152 | 0.0 | 0.86 Other | | 0.01892 | | | 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: 488373 ave 488373 max 488373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488373 Ave neighs/atom = 122.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.959873662833, Press = 0.452920809279303 Setting up Verlet run ... Unit style : metal Current step : 82000 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 82000 334.38695 -17362.472 0 -17189.624 -216.58466 43944.684 83000 327.14207 -17370.191 0 -17201.088 683.41185 43903.489 Loop time of 15.6499 on 1 procs for 1000 steps with 4000 atoms Performance: 5.521 ns/day, 4.347 hours/ns, 63.898 timesteps/s 77.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.466 | 15.466 | 15.466 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034028 | 0.034028 | 0.034028 | 0.0 | 0.22 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13046 | 0.13046 | 0.13046 | 0.0 | 0.83 Other | | 0.01928 | | | 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: 487589 ave 487589 max 487589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487589 Ave neighs/atom = 121.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.970850373359, Press = 1.24844938444789 Setting up Verlet run ... Unit style : metal Current step : 83000 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 83000 327.14207 -17370.191 0 -17201.088 683.41185 43903.489 84000 335.8072 -17367.22 0 -17193.637 -635.1537 43949.836 Loop time of 13.7363 on 1 procs for 1000 steps with 4000 atoms Performance: 6.290 ns/day, 3.816 hours/ns, 72.800 timesteps/s 83.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.536 | 13.536 | 13.536 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031917 | 0.031917 | 0.031917 | 0.0 | 0.23 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.14052 | 0.14052 | 0.14052 | 0.0 | 1.02 Other | | 0.02802 | | | 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: 488414 ave 488414 max 488414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488414 Ave neighs/atom = 122.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.992754637667, Press = 0.620072254966206 Setting up Verlet run ... Unit style : metal Current step : 84000 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 84000 335.8072 -17367.22 0 -17193.637 -635.1537 43949.836 85000 335.80996 -17373.837 0 -17200.253 1466.0451 43884.96 Loop time of 14.5103 on 1 procs for 1000 steps with 4000 atoms Performance: 5.954 ns/day, 4.031 hours/ns, 68.917 timesteps/s 82.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.3 | 14.3 | 14.3 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033238 | 0.033238 | 0.033238 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15783 | 0.15783 | 0.15783 | 0.0 | 1.09 Other | | 0.01893 | | | 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: 487917 ave 487917 max 487917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487917 Ave neighs/atom = 121.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.012178209864, Press = 0.97610024911057 Setting up Verlet run ... Unit style : metal Current step : 85000 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 85000 335.80996 -17373.837 0 -17200.253 1466.0451 43884.96 86000 333.02981 -17369.398 0 -17197.251 -2936.2523 44008.787 Loop time of 12.6907 on 1 procs for 1000 steps with 4000 atoms Performance: 6.808 ns/day, 3.525 hours/ns, 78.798 timesteps/s 88.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.524 | 12.524 | 12.524 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032243 | 0.032243 | 0.032243 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1165 | 0.1165 | 0.1165 | 0.0 | 0.92 Other | | 0.01778 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 487968 ave 487968 max 487968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487968 Ave neighs/atom = 121.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.021090466931, Press = 1.03807697002403 Setting up Verlet run ... Unit style : metal Current step : 86000 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 86000 333.02981 -17369.398 0 -17197.251 -2936.2523 44008.787 87000 326.54817 -17373.434 0 -17204.637 1114.8261 43888.809 Loop time of 12.6005 on 1 procs for 1000 steps with 4000 atoms Performance: 6.857 ns/day, 3.500 hours/ns, 79.362 timesteps/s 97.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.42 | 12.42 | 12.42 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034484 | 0.034484 | 0.034484 | 0.0 | 0.27 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.12765 | 0.12765 | 0.12765 | 0.0 | 1.01 Other | | 0.01865 | | | 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: 487292 ave 487292 max 487292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487292 Ave neighs/atom = 121.823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.003713178747, Press = 0.396550234464549 Setting up Verlet run ... Unit style : metal Current step : 87000 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 87000 326.54817 -17373.434 0 -17204.637 1114.8261 43888.809 88000 336.43057 -17369.344 0 -17195.439 408.18054 43918.086 Loop time of 12.2895 on 1 procs for 1000 steps with 4000 atoms Performance: 7.030 ns/day, 3.414 hours/ns, 81.370 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 | 12.109 | 12.109 | 12.109 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0347 | 0.0347 | 0.0347 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12585 | 0.12585 | 0.12585 | 0.0 | 1.02 Other | | 0.01952 | | | 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: 488738 ave 488738 max 488738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488738 Ave neighs/atom = 122.184 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.987576802217, Press = 1.24587312274964 Setting up Verlet run ... Unit style : metal Current step : 88000 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 88000 336.43057 -17369.344 0 -17195.439 408.18054 43918.086 89000 335.5626 -17369.752 0 -17196.296 -985.29384 43955.44 Loop time of 11.9458 on 1 procs for 1000 steps with 4000 atoms Performance: 7.233 ns/day, 3.318 hours/ns, 83.712 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 | 11.77 | 11.77 | 11.77 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034245 | 0.034245 | 0.034245 | 0.0 | 0.29 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12287 | 0.12287 | 0.12287 | 0.0 | 1.03 Other | | 0.01884 | | | 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: 488397 ave 488397 max 488397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488397 Ave neighs/atom = 122.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.983243310564, Press = 0.294835505168894 Setting up Verlet run ... Unit style : metal Current step : 89000 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 89000 335.5626 -17369.752 0 -17196.296 -985.29384 43955.44 90000 333.7837 -17372.765 0 -17200.228 2395.5331 43858.087 Loop time of 12.4998 on 1 procs for 1000 steps with 4000 atoms Performance: 6.912 ns/day, 3.472 hours/ns, 80.001 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 | 12.317 | 12.317 | 12.317 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035129 | 0.035129 | 0.035129 | 0.0 | 0.28 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.1286 | 0.1286 | 0.1286 | 0.0 | 1.03 Other | | 0.01939 | | | 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: 487858 ave 487858 max 487858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487858 Ave neighs/atom = 121.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.00138970567, Press = 1.62142316351369 Setting up Verlet run ... Unit style : metal Current step : 90000 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 90000 333.7837 -17372.765 0 -17200.228 2395.5331 43858.087 91000 337.22421 -17369.509 0 -17195.194 -2965.3074 44007.762 Loop time of 12.4266 on 1 procs for 1000 steps with 4000 atoms Performance: 6.953 ns/day, 3.452 hours/ns, 80.473 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 | 12.244 | 12.244 | 12.244 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035033 | 0.035033 | 0.035033 | 0.0 | 0.28 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.12785 | 0.12785 | 0.12785 | 0.0 | 1.03 Other | | 0.01957 | | | 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: 488663 ave 488663 max 488663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488663 Ave neighs/atom = 122.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.024574146668, Press = 0.529958047234565 Setting up Verlet run ... Unit style : metal Current step : 91000 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 91000 337.22421 -17369.509 0 -17195.194 -2965.3074 44007.762 92000 333.70457 -17373.207 0 -17200.711 1110.0767 43893.128 Loop time of 12.4309 on 1 procs for 1000 steps with 4000 atoms Performance: 6.950 ns/day, 3.453 hours/ns, 80.445 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 | 12.247 | 12.247 | 12.247 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03505 | 0.03505 | 0.03505 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12893 | 0.12893 | 0.12893 | 0.0 | 1.04 Other | | 0.01994 | | | 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: 487721 ave 487721 max 487721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487721 Ave neighs/atom = 121.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.024907594743, Press = 0.767481953851145 Setting up Verlet run ... Unit style : metal Current step : 92000 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 92000 333.70457 -17373.207 0 -17200.711 1110.0767 43893.128 93000 328.63992 -17368.862 0 -17198.984 -529.88049 43939.204 Loop time of 12.3857 on 1 procs for 1000 steps with 4000 atoms Performance: 6.976 ns/day, 3.440 hours/ns, 80.738 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 | 12.203 | 12.203 | 12.203 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035452 | 0.035452 | 0.035452 | 0.0 | 0.29 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1278 | 0.1278 | 0.1278 | 0.0 | 1.03 Other | | 0.01927 | | | 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: 488254 ave 488254 max 488254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488254 Ave neighs/atom = 122.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.025709458399, Press = 1.0281956741628 Setting up Verlet run ... Unit style : metal Current step : 93000 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 93000 328.63992 -17368.862 0 -17198.984 -529.88049 43939.204 94000 329.18417 -17367.682 0 -17197.523 -203.98594 43935.202 Loop time of 12.4927 on 1 procs for 1000 steps with 4000 atoms Performance: 6.916 ns/day, 3.470 hours/ns, 80.046 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 | 12.31 | 12.31 | 12.31 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035029 | 0.035029 | 0.035029 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12844 | 0.12844 | 0.12844 | 0.0 | 1.03 Other | | 0.01971 | | | 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: 487662 ave 487662 max 487662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487662 Ave neighs/atom = 121.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.038596689519, Press = 0.540169264888082 Setting up Verlet run ... Unit style : metal Current step : 94000 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 94000 329.18417 -17367.682 0 -17197.523 -203.98594 43935.202 95000 323.50562 -17367.204 0 -17199.98 639.38798 43911.602 Loop time of 12.4867 on 1 procs for 1000 steps with 4000 atoms Performance: 6.919 ns/day, 3.469 hours/ns, 80.085 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 | 12.302 | 12.302 | 12.302 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035429 | 0.035429 | 0.035429 | 0.0 | 0.28 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12987 | 0.12987 | 0.12987 | 0.0 | 1.04 Other | | 0.01958 | | | 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: 487770 ave 487770 max 487770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487770 Ave neighs/atom = 121.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.03939925274, Press = 1.2125230562438 Setting up Verlet run ... Unit style : metal Current step : 95000 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 95000 323.50562 -17367.204 0 -17199.98 639.38798 43911.602 96000 328.0611 -17373.431 0 -17203.853 -1242.5279 43955.515 Loop time of 12.4889 on 1 procs for 1000 steps with 4000 atoms Performance: 6.918 ns/day, 3.469 hours/ns, 80.071 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 | 12.305 | 12.305 | 12.305 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035146 | 0.035146 | 0.035146 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12921 | 0.12921 | 0.12921 | 0.0 | 1.03 Other | | 0.01976 | | | 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: 488105 ave 488105 max 488105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488105 Ave neighs/atom = 122.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.030487904688, Press = 0.394083830560788 Setting up Verlet run ... Unit style : metal Current step : 96000 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 96000 328.0611 -17373.431 0 -17203.853 -1242.5279 43955.515 97000 333.562 -17368.805 0 -17196.383 1668.4711 43884.893 Loop time of 12.4665 on 1 procs for 1000 steps with 4000 atoms Performance: 6.931 ns/day, 3.463 hours/ns, 80.215 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 | 12.283 | 12.283 | 12.283 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035219 | 0.035219 | 0.035219 | 0.0 | 0.28 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12854 | 0.12854 | 0.12854 | 0.0 | 1.03 Other | | 0.01957 | | | 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: 488257 ave 488257 max 488257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488257 Ave neighs/atom = 122.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.011189314889, Press = 0.802730032821475 Setting up Verlet run ... Unit style : metal Current step : 97000 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 97000 333.562 -17368.805 0 -17196.383 1668.4711 43884.893 98000 336.9806 -17374.908 0 -17200.719 -1782.3424 43967.661 Loop time of 12.6259 on 1 procs for 1000 steps with 4000 atoms Performance: 6.843 ns/day, 3.507 hours/ns, 79.202 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 | 12.441 | 12.441 | 12.441 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035355 | 0.035355 | 0.035355 | 0.0 | 0.28 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.1297 | 0.1297 | 0.1297 | 0.0 | 1.03 Other | | 0.01981 | | | 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: 488418 ave 488418 max 488418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488418 Ave neighs/atom = 122.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.003214348642, Press = 0.790156386714559 Setting up Verlet run ... Unit style : metal Current step : 98000 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 98000 336.9806 -17374.908 0 -17200.719 -1782.3424 43967.661 99000 335.44722 -17373.178 0 -17199.782 2196.7113 43861.634 Loop time of 12.4203 on 1 procs for 1000 steps with 4000 atoms Performance: 6.956 ns/day, 3.450 hours/ns, 80.513 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 | 12.238 | 12.238 | 12.238 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034666 | 0.034666 | 0.034666 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12774 | 0.12774 | 0.12774 | 0.0 | 1.03 Other | | 0.01961 | | | 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: 488219 ave 488219 max 488219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488219 Ave neighs/atom = 122.055 Neighbor list builds = 0 Dangerous builds = 0 43924.8828488218 ALL DONE Total wall time: 0:23:30