LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 Created orthogonal box = (0 0 0) to (36.3909 36.3909 36.3909) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 8 8 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) = 6.702 | 6.702 | 6.702 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -13132.465 0 -12960.256 3816.8175 48192.186 1000 341.74742 -12950.752 0 -12774.098 -159.50656 48747.176 Loop time of 32.1831 on 1 procs for 1000 steps with 4000 atoms Performance: 2.685 ns/day, 8.940 hours/ns, 31.072 timesteps/s 65.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.915 | 31.915 | 31.915 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060117 | 0.060117 | 0.060117 | 0.0 | 0.19 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18723 | 0.18723 | 0.18723 | 0.0 | 0.58 Other | | 0.02054 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 814232 ave 814232 max 814232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814232 Ave neighs/atom = 203.558 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) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 341.74742 -12950.752 0 -12774.098 -159.50656 48747.176 2000 319.11114 -12953.981 0 -12789.029 1752.3277 48659.713 Loop time of 32.0704 on 1 procs for 1000 steps with 4000 atoms Performance: 2.694 ns/day, 8.908 hours/ns, 31.181 timesteps/s 65.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.832 | 31.832 | 31.832 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043569 | 0.043569 | 0.043569 | 0.0 | 0.14 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.17457 | 0.17457 | 0.17457 | 0.0 | 0.54 Other | | 0.02038 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817433 ave 817433 max 817433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817433 Ave neighs/atom = 204.358 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) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 319.11114 -12953.981 0 -12789.029 1752.3277 48659.713 3000 339.65639 -12955.828 0 -12780.256 -216.32583 48724.526 Loop time of 32.4151 on 1 procs for 1000 steps with 4000 atoms Performance: 2.665 ns/day, 9.004 hours/ns, 30.850 timesteps/s 66.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.207 | 30.207 | 30.207 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075716 | 0.075716 | 0.075716 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18603 | 0.18603 | 0.18603 | 0.0 | 0.61 Other | | 0.01992 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818557 ave 818557 max 818557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818557 Ave neighs/atom = 204.639 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) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 239.65381 -12991.927 0 -12868.047 222.10907 48584.623 4000 266.78655 -13006.812 0 -12868.907 -461.59525 48579.665 Loop time of 32.9906 on 1 procs for 1000 steps with 4000 atoms Performance: 2.619 ns/day, 9.164 hours/ns, 30.312 timesteps/s 65.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.676 | 32.676 | 32.676 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10808 | 0.10808 | 0.10808 | 0.0 | 0.33 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17141 | 0.17141 | 0.17141 | 0.0 | 0.52 Other | | 0.03505 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818746 ave 818746 max 818746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818746 Ave neighs/atom = 204.686 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) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 266.78655 -13006.812 0 -12868.907 -461.59525 48579.665 5000 260.86572 -13005.156 0 -12870.311 -1887.2708 48638.242 Loop time of 32.0453 on 1 procs for 1000 steps with 4000 atoms Performance: 2.696 ns/day, 8.901 hours/ns, 31.206 timesteps/s 67.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.757 | 31.757 | 31.757 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060296 | 0.060296 | 0.060296 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15931 | 0.15931 | 0.15931 | 0.0 | 0.50 Other | | 0.06819 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818923 ave 818923 max 818923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818923 Ave neighs/atom = 204.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 248.073553606474, Press = 459.582548338496 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 260.86572 -13005.156 0 -12870.311 -1887.2708 48638.242 6000 250.42929 -12996.35 0 -12866.9 398.51531 48570.513 Loop time of 32.1933 on 1 procs for 1000 steps with 4000 atoms Performance: 2.684 ns/day, 8.943 hours/ns, 31.062 timesteps/s 68.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.881 | 31.881 | 31.881 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10187 | 0.10187 | 0.10187 | 0.0 | 0.32 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.17387 | 0.17387 | 0.17387 | 0.0 | 0.54 Other | | 0.03658 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 819006 ave 819006 max 819006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 819006 Ave neighs/atom = 204.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.531336646664, Press = -16.5271717791249 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 250.42929 -12996.35 0 -12866.9 398.51531 48570.513 7000 247.81518 -12999.463 0 -12871.365 1088.2396 48543.199 Loop time of 33.223 on 1 procs for 1000 steps with 4000 atoms Performance: 2.601 ns/day, 9.229 hours/ns, 30.100 timesteps/s 63.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.952 | 32.952 | 32.952 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043432 | 0.043432 | 0.043432 | 0.0 | 0.13 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.1922 | 0.1922 | 0.1922 | 0.0 | 0.58 Other | | 0.03492 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818799 ave 818799 max 818799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818799 Ave neighs/atom = 204.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.893779545515, Press = 37.1743652831001 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 247.81518 -12999.463 0 -12871.365 1088.2396 48543.199 8000 251.4136 -12997.473 0 -12867.515 781.73527 48557.262 Loop time of 31.6969 on 1 procs for 1000 steps with 4000 atoms Performance: 2.726 ns/day, 8.805 hours/ns, 31.549 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 | 31.443 | 31.443 | 31.443 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043211 | 0.043211 | 0.043211 | 0.0 | 0.14 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1356 | 0.1356 | 0.1356 | 0.0 | 0.43 Other | | 0.07494 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818652 ave 818652 max 818652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818652 Ave neighs/atom = 204.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.930381112194, Press = 29.3446413004655 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 251.4136 -12997.473 0 -12867.515 781.73527 48557.262 9000 250.31068 -12999.834 0 -12870.446 -302.0083 48585.313 Loop time of 32.1071 on 1 procs for 1000 steps with 4000 atoms Performance: 2.691 ns/day, 8.919 hours/ns, 31.146 timesteps/s 67.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.858 | 31.858 | 31.858 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056854 | 0.056854 | 0.056854 | 0.0 | 0.18 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15594 | 0.15594 | 0.15594 | 0.0 | 0.49 Other | | 0.03636 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818876 ave 818876 max 818876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818876 Ave neighs/atom = 204.719 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.981834393841, Press = 15.2189407523044 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 250.31068 -12999.834 0 -12870.446 -302.0083 48585.313 10000 252.15266 -12999.673 0 -12869.332 -862.78091 48608.256 Loop time of 30.6354 on 1 procs for 1000 steps with 4000 atoms Performance: 2.820 ns/day, 8.510 hours/ns, 32.642 timesteps/s 71.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.4 | 30.4 | 30.4 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04432 | 0.04432 | 0.04432 | 0.0 | 0.14 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17164 | 0.17164 | 0.17164 | 0.0 | 0.56 Other | | 0.0194 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 819052 ave 819052 max 819052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 819052 Ave neighs/atom = 204.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.246989465282, Press = 5.4205684911469 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 252.15266 -12999.673 0 -12869.332 -862.78091 48608.256 11000 252.68223 -12997.709 0 -12867.095 -1466.2447 48636.702 Loop time of 31.7486 on 1 procs for 1000 steps with 4000 atoms Performance: 2.721 ns/day, 8.819 hours/ns, 31.497 timesteps/s 66.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.454 | 31.454 | 31.454 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051404 | 0.051404 | 0.051404 | 0.0 | 0.16 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.20801 | 0.20801 | 0.20801 | 0.0 | 0.66 Other | | 0.03512 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818791 ave 818791 max 818791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818791 Ave neighs/atom = 204.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.26728747396, Press = 7.22103852068699 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 252.68223 -12997.709 0 -12867.095 -1466.2447 48636.702 12000 257.06796 -13001.413 0 -12868.532 -116.08734 48583.242 Loop time of 32.2147 on 1 procs for 1000 steps with 4000 atoms Performance: 2.682 ns/day, 8.949 hours/ns, 31.042 timesteps/s 66.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.975 | 31.975 | 31.975 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043651 | 0.043651 | 0.043651 | 0.0 | 0.14 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1767 | 0.1767 | 0.1767 | 0.0 | 0.55 Other | | 0.01934 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818875 ave 818875 max 818875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818875 Ave neighs/atom = 204.719 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.323667850544, Press = 3.1807475840916 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 257.06796 -13001.413 0 -12868.532 -116.08734 48583.242 13000 248.36204 -12997.66 0 -12869.279 818.5029 48555.055 Loop time of 33.693 on 1 procs for 1000 steps with 4000 atoms Performance: 2.564 ns/day, 9.359 hours/ns, 29.680 timesteps/s 62.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.373 | 33.373 | 33.373 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084687 | 0.084687 | 0.084687 | 0.0 | 0.25 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.21621 | 0.21621 | 0.21621 | 0.0 | 0.64 Other | | 0.01947 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818951 ave 818951 max 818951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818951 Ave neighs/atom = 204.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.088415959853, Press = 9.48284087757551 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 248.36204 -12997.66 0 -12869.279 818.5029 48555.055 14000 258.6678 -13001.997 0 -12868.289 -1085.8846 48615.61 Loop time of 33.3764 on 1 procs for 1000 steps with 4000 atoms Performance: 2.589 ns/day, 9.271 hours/ns, 29.961 timesteps/s 63.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.114 | 33.114 | 33.114 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060015 | 0.060015 | 0.060015 | 0.0 | 0.18 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18225 | 0.18225 | 0.18225 | 0.0 | 0.55 Other | | 0.01967 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818833 ave 818833 max 818833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818833 Ave neighs/atom = 204.708 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.109259617971, Press = 10.1283193359424 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 258.6678 -13001.997 0 -12868.289 -1085.8846 48615.61 15000 252.2451 -12999.143 0 -12868.754 -1514.7914 48632.493 Loop time of 31.343 on 1 procs for 1000 steps with 4000 atoms Performance: 2.757 ns/day, 8.706 hours/ns, 31.905 timesteps/s 67.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.042 | 31.042 | 31.042 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071601 | 0.071601 | 0.071601 | 0.0 | 0.23 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.2098 | 0.2098 | 0.2098 | 0.0 | 0.67 Other | | 0.01941 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 819014 ave 819014 max 819014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 819014 Ave neighs/atom = 204.754 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.187949666598, Press = 3.31227625884152 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 252.2451 -12999.143 0 -12868.754 -1514.7914 48632.493 16000 255.72981 -13000.578 0 -12868.388 -1002.427 48610.502 Loop time of 32.1812 on 1 procs for 1000 steps with 4000 atoms Performance: 2.685 ns/day, 8.939 hours/ns, 31.074 timesteps/s 68.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.871 | 31.871 | 31.871 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044734 | 0.044734 | 0.044734 | 0.0 | 0.14 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.22568 | 0.22568 | 0.22568 | 0.0 | 0.70 Other | | 0.0394 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818807 ave 818807 max 818807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818807 Ave neighs/atom = 204.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155246403979, Press = 3.72876390151964 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 255.72981 -13000.578 0 -12868.388 -1002.427 48610.502 17000 254.1003 -13003.556 0 -12872.209 -1077.2878 48607.17 Loop time of 31.9198 on 1 procs for 1000 steps with 4000 atoms Performance: 2.707 ns/day, 8.867 hours/ns, 31.329 timesteps/s 65.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.647 | 31.647 | 31.647 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058638 | 0.058638 | 0.058638 | 0.0 | 0.18 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.18235 | 0.18235 | 0.18235 | 0.0 | 0.57 Other | | 0.03159 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818734 ave 818734 max 818734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818734 Ave neighs/atom = 204.684 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147477256018, Press = 1.99963643935444 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 254.1003 -13003.556 0 -12872.209 -1077.2878 48607.17 18000 256.45658 -12999.882 0 -12867.317 -340.99919 48595.479 Loop time of 31.4354 on 1 procs for 1000 steps with 4000 atoms Performance: 2.748 ns/day, 8.732 hours/ns, 31.811 timesteps/s 69.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.193 | 31.193 | 31.193 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04367 | 0.04367 | 0.04367 | 0.0 | 0.14 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13819 | 0.13819 | 0.13819 | 0.0 | 0.44 Other | | 0.0605 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818794 ave 818794 max 818794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818794 Ave neighs/atom = 204.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.98228991446, Press = -1.35515620066856 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 256.45658 -12999.882 0 -12867.317 -340.99919 48595.479 19000 249.23243 -13000.503 0 -12871.672 1119.3099 48538.979 Loop time of 31.9114 on 1 procs for 1000 steps with 4000 atoms Performance: 2.707 ns/day, 8.864 hours/ns, 31.337 timesteps/s 65.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.648 | 31.648 | 31.648 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042523 | 0.042523 | 0.042523 | 0.0 | 0.13 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.18899 | 0.18899 | 0.18899 | 0.0 | 0.59 Other | | 0.03219 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818827 ave 818827 max 818827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818827 Ave neighs/atom = 204.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.944608532719, Press = 3.25887456732537 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 249.23243 -13000.503 0 -12871.672 1119.3099 48538.979 20000 252.58805 -12998.494 0 -12867.928 -97.671052 48585.411 Loop time of 32.609 on 1 procs for 1000 steps with 4000 atoms Performance: 2.650 ns/day, 9.058 hours/ns, 30.666 timesteps/s 63.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.344 | 32.344 | 32.344 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086578 | 0.086578 | 0.086578 | 0.0 | 0.27 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.14709 | 0.14709 | 0.14709 | 0.0 | 0.45 Other | | 0.03144 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818704 ave 818704 max 818704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818704 Ave neighs/atom = 204.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.096050320643, Press = 4.19550962234269 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 252.58805 -12998.494 0 -12867.928 -97.671052 48585.411 21000 251.67519 -13004.401 0 -12874.307 918.38691 48531.174 Loop time of 32.2814 on 1 procs for 1000 steps with 4000 atoms Performance: 2.676 ns/day, 8.967 hours/ns, 30.978 timesteps/s 65.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.026 | 32.026 | 32.026 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055578 | 0.055578 | 0.055578 | 0.0 | 0.17 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.16768 | 0.16768 | 0.16768 | 0.0 | 0.52 Other | | 0.03167 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818832 ave 818832 max 818832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818832 Ave neighs/atom = 204.708 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.125910443624, Press = 2.68569962800974 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 251.67519 -13004.401 0 -12874.307 918.38691 48531.174 22000 256.3504 -13000.107 0 -12867.597 904.97619 48542.727 Loop time of 31.5059 on 1 procs for 1000 steps with 4000 atoms Performance: 2.742 ns/day, 8.752 hours/ns, 31.740 timesteps/s 65.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.22 | 31.22 | 31.22 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070594 | 0.070594 | 0.070594 | 0.0 | 0.22 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19588 | 0.19588 | 0.19588 | 0.0 | 0.62 Other | | 0.01899 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818915 ave 818915 max 818915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818915 Ave neighs/atom = 204.729 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.070731442391, Press = 3.3878510063113 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 256.3504 -13000.107 0 -12867.597 904.97619 48542.727 23000 249.11225 -13000.821 0 -12872.052 -567.45924 48587.97 Loop time of 33.5746 on 1 procs for 1000 steps with 4000 atoms Performance: 2.573 ns/day, 9.326 hours/ns, 29.784 timesteps/s 63.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.342 | 33.342 | 33.342 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058828 | 0.058828 | 0.058828 | 0.0 | 0.18 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.15474 | 0.15474 | 0.15474 | 0.0 | 0.46 Other | | 0.01938 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818964 ave 818964 max 818964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818964 Ave neighs/atom = 204.741 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.061382462459, Press = 2.25097513255267 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 249.11225 -13000.821 0 -12872.052 -567.45924 48587.97 24000 247.54369 -12998.183 0 -12870.225 -1029.6875 48616.51 Loop time of 32.1834 on 1 procs for 1000 steps with 4000 atoms Performance: 2.685 ns/day, 8.940 hours/ns, 31.072 timesteps/s 65.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.899 | 31.899 | 31.899 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042482 | 0.042482 | 0.042482 | 0.0 | 0.13 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.22246 | 0.22246 | 0.22246 | 0.0 | 0.69 Other | | 0.01962 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818959 ave 818959 max 818959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818959 Ave neighs/atom = 204.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.054975076254, Press = 1.06454312086984 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 247.54369 -12998.183 0 -12870.225 -1029.6875 48616.51 25000 248.70998 -12999.374 0 -12870.813 -1146.1204 48620.145 Loop time of 30.0682 on 1 procs for 1000 steps with 4000 atoms Performance: 2.873 ns/day, 8.352 hours/ns, 33.258 timesteps/s 69.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.837 | 29.837 | 29.837 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044954 | 0.044954 | 0.044954 | 0.0 | 0.15 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13451 | 0.13451 | 0.13451 | 0.0 | 0.45 Other | | 0.05171 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818703 ave 818703 max 818703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818703 Ave neighs/atom = 204.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.957555642765, Press = 0.569150561749827 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 248.70998 -12999.374 0 -12870.813 -1146.1204 48620.145 26000 252.20247 -13000.744 0 -12870.377 -50.338047 48574.889 Loop time of 28.6671 on 1 procs for 1000 steps with 4000 atoms Performance: 3.014 ns/day, 7.963 hours/ns, 34.883 timesteps/s 73.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.446 | 28.446 | 28.446 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043772 | 0.043772 | 0.043772 | 0.0 | 0.15 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15817 | 0.15817 | 0.15817 | 0.0 | 0.55 Other | | 0.01916 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818726 ave 818726 max 818726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818726 Ave neighs/atom = 204.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.009366568798, Press = -0.661021427889691 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 252.20247 -13000.744 0 -12870.377 -50.338047 48574.889 27000 258.86849 -12997.37 0 -12863.558 1087.661 48551.063 Loop time of 35.3385 on 1 procs for 1000 steps with 4000 atoms Performance: 2.445 ns/day, 9.816 hours/ns, 28.298 timesteps/s 63.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.034 | 35.034 | 35.034 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07304 | 0.07304 | 0.07304 | 0.0 | 0.21 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.19955 | 0.19955 | 0.19955 | 0.0 | 0.56 Other | | 0.03222 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818848 ave 818848 max 818848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818848 Ave neighs/atom = 204.712 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.059242446366, Press = 0.763605722116159 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 258.86849 -12997.37 0 -12863.558 1087.661 48551.063 28000 252.09685 -13000.529 0 -12870.217 605.05837 48557.426 Loop time of 33.948 on 1 procs for 1000 steps with 4000 atoms Performance: 2.545 ns/day, 9.430 hours/ns, 29.457 timesteps/s 63.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.621 | 33.621 | 33.621 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065 | 0.065 | 0.065 | 0.0 | 0.19 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.24231 | 0.24231 | 0.24231 | 0.0 | 0.71 Other | | 0.01978 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818885 ave 818885 max 818885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818885 Ave neighs/atom = 204.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.095222910857, Press = 2.14899090127719 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 252.09685 -13000.529 0 -12870.217 605.05837 48557.426 29000 249.71482 -12996.673 0 -12867.593 427.75669 48572.372 Loop time of 31.4218 on 1 procs for 1000 steps with 4000 atoms Performance: 2.750 ns/day, 8.728 hours/ns, 31.825 timesteps/s 70.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.102 | 31.102 | 31.102 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073956 | 0.073956 | 0.073956 | 0.0 | 0.24 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.2254 | 0.2254 | 0.2254 | 0.0 | 0.72 Other | | 0.02021 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818745 ave 818745 max 818745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818745 Ave neighs/atom = 204.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.141746934488, Press = 2.94125159970563 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 249.71482 -12996.673 0 -12867.593 427.75669 48572.372 30000 247.46695 -12998.375 0 -12870.457 -507.41501 48598.848 Loop time of 30.4739 on 1 procs for 1000 steps with 4000 atoms Performance: 2.835 ns/day, 8.465 hours/ns, 32.815 timesteps/s 71.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.19 | 30.19 | 30.19 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056648 | 0.056648 | 0.056648 | 0.0 | 0.19 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1824 | 0.1824 | 0.1824 | 0.0 | 0.60 Other | | 0.04441 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818809 ave 818809 max 818809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818809 Ave neighs/atom = 204.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.200050621543, Press = 3.32513583750096 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.7g/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 306.79492 -12967.683 0 -12809.097 161.58749 48678.521 31000 321.9402 -12969.615 0 -12803.2 296.98137 48668.332 Loop time of 34.9967 on 1 procs for 1000 steps with 4000 atoms Performance: 2.469 ns/day, 9.721 hours/ns, 28.574 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 | 34.675 | 34.675 | 34.675 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072051 | 0.072051 | 0.072051 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21281 | 0.21281 | 0.21281 | 0.0 | 0.61 Other | | 0.03691 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817933 ave 817933 max 817933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817933 Ave neighs/atom = 204.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.829880546263, Press = -1.09970163204246 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 321.9402 -12969.615 0 -12803.2 296.98137 48668.332 32000 309.37418 -12970.051 0 -12810.132 -820.60989 48705.931 Loop time of 36.0177 on 1 procs for 1000 steps with 4000 atoms Performance: 2.399 ns/day, 10.005 hours/ns, 27.764 timesteps/s 59.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.696 | 35.696 | 35.696 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043786 | 0.043786 | 0.043786 | 0.0 | 0.12 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.24139 | 0.24139 | 0.24139 | 0.0 | 0.67 Other | | 0.03624 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818164 ave 818164 max 818164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818164 Ave neighs/atom = 204.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.777400232408, Press = -0.0851336381762918 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 309.37418 -12970.051 0 -12810.132 -820.60989 48705.931 33000 316.71457 -12968.324 0 -12804.611 -67.74207 48685.783 Loop time of 30.7584 on 1 procs for 1000 steps with 4000 atoms Performance: 2.809 ns/day, 8.544 hours/ns, 32.511 timesteps/s 68.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.471 | 30.471 | 30.471 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090834 | 0.090834 | 0.090834 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17606 | 0.17606 | 0.17606 | 0.0 | 0.57 Other | | 0.02055 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818151 8751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818751 Ave neighs/atom = 204.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.961107591581, Press = 0.405400201197222 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 273.63693 -12986.151 0 -12844.705 306.10563 48609.021 34000 266.62797 -12992.424 0 -12854.601 -846.07685 48631.989 Loop time of 31.5211 on 1 procs for 1000 steps with 4000 atoms Performance: 2.741 ns/day, 8.756 hours/ns, 31.725 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 | 31.233 | 31.233 | 31.233 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059944 | 0.059944 | 0.059944 | 0.0 | 0.19 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18233 | 0.18233 | 0.18233 | 0.0 | 0.58 Other | | 0.04555 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818570 ave 818570 max 818570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818570 Ave neighs/atom = 204.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.941745175498, Press = -0.258331430870027 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 266.62797 -12992.424 0 -12854.601 -846.07685 48631.989 35000 273.31469 -12987.902 0 -12846.623 -994.94297 48647.961 Loop time of 33.4676 on 1 procs for 1000 steps with 4000 atoms Performance: 2.582 ns/day, 9.297 hours/ns, 29.880 timesteps/s 62.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.193 | 33.193 | 33.193 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059049 | 0.059049 | 0.059049 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19508 | 0.19508 | 0.19508 | 0.0 | 0.58 Other | | 0.02028 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818623 ave 818623 max 818623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818623 Ave neighs/atom = 204.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.905413042999, Press = 1.3981806133417 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 273.31469 -12987.902 0 -12846.623 -994.94297 48647.961 36000 271.73011 -12989.607 0 -12849.147 765.39731 48582.743 Loop time of 32.7728 on 1 procs for 1000 steps with 4000 atoms Performance: 2.636 ns/day, 9.104 hours/ns, 30.513 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 | 32.43 | 32.43 | 32.43 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057487 | 0.057487 | 0.057487 | 0.0 | 0.18 Output | 1.812e- Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15615 | 0.15615 | 0.15615 | 0.0 | 0.51 Other | | 0.07506 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818178 ave 818178 max 818178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818178 Ave neighs/atom = 204.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.842877794756, Press = -0.120221274137898 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 308.19442 -12968.468 0 -12809.159 -351.07099 48684.814 37000 312.7791 -12966.31 0 -12804.631 697.18748 48657.497 Loop time of 32.1691 on 1 procs for 1000 steps with 4000 atoms Performance: 2.686 ns/day, 8.936 hours/ns, 31.086 timesteps/s 63.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.89 | 31.89 | 31.89 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0664 | 0.0664 | 0.0664 | 0.0 | 0.21 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1772 | 0.1772 | 0.1772 | 0.0 | 0.55 Other | | 0.0358 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818241 ave 818241 max 818241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818241 Ave neighs/atom = 204.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.862088756699, Press = -1.24870697895114 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 312.7791 -12966.31 0 -12804.631 697.18748 48657.497 38000 309.00081 -12964.74 0 -12805.014 -1654.4852 48746.678 Loop time of 31.8524 on 1 procs for 1000 steps with 4000 atoms Performance: 2.713 ns/day, 8.848 hours/ns, 31.395 timesteps/s 65.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.561 | 31.561 | 31.561 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065389 | 0.065389 | 0.065389 | 0.0 | 0.21 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.18928 | 0.18928 | 0.18928 | 0.0 | 0.59 Other | | 0.03687 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817936 ave 817936 max 817936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817936 Ave neighs/atom = 204.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.875171798234, Press = -0.869013034995564 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 309.00081 -12964.74 0 -12805.014 -1654.4852 48746.678 39000 309.41363 -12969.129 0 -12809.189 1286.3151 48633.265 Loop time of 26.1584 on 1 procs for 1000 steps with 4000 atoms Performance: 3.303 ns/day, 7.266 hours/ns, 38.229 timesteps/s 77.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.935 | 25.935 | 25.935 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06658 | 0.06658 | 0.06658 | 0.0 | 0.25 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13682 | 0.13682 | 0.13682 | 0.0 | 0.52 Other | | 0.02029 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817755 ave 817755 max 817755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817755 Ave neighs/atom = 204.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.884758087882, Press = -1.49365890808042 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 309.41363 -12969.129 0 -12809.189 1286.3151 48633.265 40000 315.97512 -12967.71 0 -12804.379 -1396.1574 48730.822 Loop time of 25.6028 on 1 procs for 1000 steps with 4000 atoms Performance: 3.375 ns/day, 7.112 hours/ns, 39.058 timesteps/s 82.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.355 | 25.355 | 25.355 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07261 | 0.07261 | 0.07261 | 0.0 | 0.28 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15513 | 0.15513 | 0.15513 | 0.0 | 0.61 Other | | 0.02015 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818120 ave 818120 max 818120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818120 Ave neighs/atom = 204.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.845688808986, Press = -0.572400517966665 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 315.97512 -12967.71 0 -12804.379 -1396.1574 48730.822 41000 307.13704 -12970.258 0 -12811.496 2090.0356 48601.683 Loop time of 27.8918 on 1 procs for 1000 steps with 4000 atoms Performance: 3.098 ns/day, 7.748 hours/ns, 35.853 timesteps/s 74.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.651 | 27.651 | 27.651 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044013 | 0.044013 | 0.044013 | 0.0 | 0.16 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.17651 | 0.17651 | 0.17651 | 0.0 | 0.63 Other | | 0.02047 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817928 ave 817928 max 817928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817928 Ave neighs/atom = 204.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.806418760476, Press = -1.7322210916123 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 307.13704 -12970.258 0 -12811.496 2090.0356 48601.683 42000 318.53259 -12970.996 0 -12806.343 -365.11369 48684.547 Loop time of 26.6803 on 1 procs for 1000 steps with 4000 atoms Performance: 3.238 ns/day, 7.411 hours/ns, 37.481 timesteps/s 78.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.437 | 26.437 | 26.437 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043891 | 0.043891 | 0.043891 | 0.0 | 0.16 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15064 | 0.15064 | 0.15064 | 0.0 | 0.56 Other | | 0.04851 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818471 ave 818471 max 818471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818471 Ave neighs/atom = 204.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.802681506298, Press = -0.579995959716219 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 318.53259 -12970.996 0 -12806.343 -365.11369 48684.547 43000 317.81768 -12970.501 0 -12806.217 387.8697 48660.421 Loop time of 24.7608 on 1 procs for 1000 steps with 4000 atoms Performance: 3.489 ns/day, 6.878 hours/ns, 40.386 timesteps/s 82.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.56 | 24.56 | 24.56 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043753 | 0.043753 | 0.043753 | 0.0 | 0.18 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13685 | 0.13685 | 0.13685 | 0.0 | 0.55 Other | | 0.02048 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818075 ave 818075 max 818075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818075 Ave neighs/atom = 204.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.858859250799, Press = -0.721702023244917 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 317.81768 -12970.501 0 -12806.217 387.8697 48660.421 44000 310.02174 -12967.746 0 -12807.492 -1065.4453 48718.182 Loop time of 20.9238 on 1 procs for 1000 steps with 4000 atoms Performance: 4.129 ns/day, 5.812 hours/ns, 47.792 timesteps/s 93.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.728 | 20.728 | 20.728 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041446 | 0.041446 | 0.041446 | 0.0 | 0.20 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13326 | 0.13326 | 0.13326 | 0.0 | 0.64 Other | | 0.02068 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818370 ave 818370 max 818370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818370 Ave neighs/atom = 204.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.906772443049, Press = -0.352228486700219 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 310.02174 -12967.746 0 -12807.492 -1065.4453 48718.182 45000 315.91382 -12965.04 0 -12801.741 913.92131 48656.649 Loop time of 23.6809 on 1 procs for 1000 steps with 4000 atoms Performance: 3.649 ns/day, 6.578 hours/ns, 42.228 timesteps/s 90.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.485 | 23.485 | 23.485 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045038 | 0.045038 | 0.045038 | 0.0 | 0.19 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12992 | 0.12992 | 0.12992 | 0.0 | 0.55 Other | | 0.02066 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818264 ave 818264 max 818264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818264 Ave neighs/atom = 204.566 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.951239900429, Press = -1.75826840423909 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 315.91382 -12965.04 0 -12801.741 913.92131 48656.649 46000 316.57409 -12969.742 0 -12806.102 -1941.7821 48739.95 Loop time of 22.9365 on 1 procs for 1000 steps with 4000 atoms Performance: 3.767 ns/day, 6.371 hours/ns, 43.599 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 | 22.727 | 22.727 | 22.727 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047473 | 0.047473 | 0.047473 | 0.0 | 0.21 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.14002 | 0.14002 | 0.14002 | 0.0 | 0.61 Other | | 0.02166 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818024 ave 818024 max 818024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818024 Ave neighs/atom = 204.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.981649556533, Press = 1.71210858407458 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 316.57409 -12969.742 0 -12806.102 -1941.7821 48739.95 47000 307.14495 -12968.345 0 -12809.578 1031.6261 48644.302 Loop time of 22.9764 on 1 procs for 1000 steps with 4000 atoms Performance: 3.760 ns/day, 6.382 hours/ns, 43.523 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 | 22.768 | 22.768 | 22.768 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047306 | 0.047306 | 0.047306 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13951 | 0.13951 | 0.13951 | 0.0 | 0.61 Other | | 0.02147 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818126 ave 818126 max 818126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818126 Ave neighs/atom = 204.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.997564183503, Press = -1.22893478246246 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 307.14495 -12968.345 0 -12809.578 1031.6261 48644.302 48000 315.43897 -12971.452 0 -12808.398 -459.43574 48684.539 Loop time of 22.6843 on 1 procs for 1000 steps with 4000 atoms Performance: 3.809 ns/day, 6.301 hours/ns, 44.083 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 | 22.477 | 22.477 | 22.477 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047086 | 0.047086 | 0.047086 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13864 | 0.13864 | 0.13864 | 0.0 | 0.61 Other | | 0.02128 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817920 ave 817920 max 817920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817920 Ave neighs/atom = 204.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.97889555363, Press = -0.458900129734408 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 315.43897 -12971.452 0 -12808.398 -459.43574 48684.539 49000 310.93301 -12968.572 0 -12807.847 901.29184 48645.305 Loop time of 22.8692 on 1 procs for 1000 steps with 4000 atoms Performance: 3.778 ns/day, 6.353 hours/ns, 43.727 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 | 22.66 | 22.66 | 22.66 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047056 | 0.047056 | 0.047056 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14084 | 0.14084 | 0.14084 | 0.0 | 0.62 Other | | 0.02179 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818083 ave 818083 max 818083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818083 Ave neighs/atom = 204.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.980318226885, Press = -0.441941909886067 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 310.93301 -12968.572 0 -12807.847 901.29184 48645.305 50000 320.78769 -12962.568 0 -12796.75 -2032.323 48762.811 Loop time of 22.8689 on 1 procs for 1000 steps with 4000 atoms Performance: 3.778 ns/day, 6.352 hours/ns, 43.727 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 | 22.66 | 22.66 | 22.66 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047718 | 0.047718 | 0.047718 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13939 | 0.13939 | 0.13939 | 0.0 | 0.61 Other | | 0.02164 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818209 ave 818209 max 818209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818209 Ave neighs/atom = 204.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.005652061527, Press = -0.836496561026624 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 320.78769 -12962.568 0 -12796.75 -2032.323 48762.811 51000 320.2866 -12972.092 0 -12806.532 2074.4835 48603.714 Loop time of 23.0561 on 1 procs for 1000 steps with 4000 atoms Performance: 3.747 ns/day, 6.404 hours/ns, 43.372 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 | 22.847 | 22.847 | 22.847 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047205 | 0.047205 | 0.047205 | 0.0 | 0.20 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14043 | 0.14043 | 0.14043 | 0.0 | 0.61 Other | | 0.02174 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818044 ave 818044 max 818044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818044 Ave neighs/atom = 204.511 Neighbor list builds = 0 Dangerous builds = 0 48681.5320715156 ALL DONE Total wall time: 0:25:32