LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -13440 0 -13309.144 2104.0088 66430.129 1000 264.77068 -13284.921 0 -13148.058 1185.2234 68272.218 Loop time of 8.65891 on 1 procs for 1000 steps with 4000 atoms Performance: 9.978 ns/day, 2.405 hours/ns, 115.488 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 | 8.4184 | 8.4184 | 8.4184 | 0.0 | 97.22 Neigh | 0.036075 | 0.036075 | 0.036075 | 0.0 | 0.42 Comm | 0.038835 | 0.038835 | 0.038835 | 0.0 | 0.45 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1497 | 0.1497 | 0.1497 | 0.0 | 1.73 Other | | 0.0159 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 264680 ave 264680 max 264680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264680 Ave neighs/atom = 66.17 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 264.77068 -13284.921 0 -13148.058 1185.2234 68272.218 2000 250.58459 -13293.141 0 -13163.611 -499.32863 68319.429 Loop time of 12.9639 on 1 procs for 1000 steps with 4000 atoms Performance: 6.665 ns/day, 3.601 hours/ns, 77.137 timesteps/s 53.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.629 | 12.629 | 12.629 | 0.0 | 97.42 Neigh | 0.055594 | 0.055594 | 0.055594 | 0.0 | 0.43 Comm | 0.053645 | 0.053645 | 0.053645 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19382 | 0.19382 | 0.19382 | 0.0 | 1.50 Other | | 0.03172 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 265564 ave 265564 max 265564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265564 Ave neighs/atom = 66.391 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 250.58459 -13293.141 0 -13163.611 -499.32863 68319.429 3000 250.57046 -13293.169 0 -13163.646 1003.9613 68173.198 Loop time of 10.2976 on 1 procs for 1000 steps with 4000 atoms Performance: 8.390 ns/day, 2.860 hours/ns, 97.110 timesteps/s 63.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min ti time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.488 | 10.488 | 10.488 | 0.0 | 95.60 Neigh | 0.22085 | 0.22085 | 0.22085 | 0.0 | 2.01 Comm | 0.057541 | 0.057541 | 0.057541 | 0.0 | 0.52 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18899 | 0.18899 | 0.18899 | 0.0 | 1.72 Other | | 0.0156 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 251209 ave 251209 max 251209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251209 Ave neighs/atom = 62.8023 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 337.24898 -13210.428 0 -13036.1 184.07773 70045.742 4000 334.12038 -13216.519 0 -13043.809 -91.16831 69864.123 Loop time of 11.8937 on 1 procs for 1000 steps with 4000 atoms Performance: 7.264 ns/day, 3.304 hours/ns, 84.078 timesteps/s 58.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.335 | 11.335 | 11.335 | 0.0 | 95.31 Neigh | 0.22138 | 0.22138 | 0.22138 | 0.0 | 1.86 Comm | 0.041867 | 0.041867 | 0.041867 | 0.0 | 0.35 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.26679 | 0.26679 | 0.26679 | 0.0 | 2.24 Other | | 0.02821 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 252278 ave 252278 max 252278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252278 Ave neighs/atom = 63.0695 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 334.12038 -13216.519 0 -13043.809 -91.16831 69864.123 5000 333.13614 -13211.81 0 -13039.608 72.719913 70026.709 Loop time of 10.3691 on 1 procs for 1000 steps with 4000 atoms Performance: 8.332 ns/day, 2.880 hours/ns, 96.441 timesteps/s 65.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9276 | 9.9276 | 9.9276 | 0.0 | 95.74 Neigh | 0.1558 | 0.1558 | 0.1558 | 0.0 | 1.50 Comm | 0.068632 | 0.068632 | 0.068632 | 0.0 | 0.66 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16982 | 0.16982 | 0.16982 | 0.0 | 1.64 Other | | 0.0472 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 251535 ave 251535 max 251535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251535 Ave neighs/atom = 62.8837 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 327.997871200403, Press = 82.076419980224 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 333.13614 -13211.81 0 -13039.608 72.719913 70026.709 6000 330.20287 -13213.071 0 -13042.385 425.2069 69943.593 Loop time of 10.4918 on 1 procs for 1000 steps with 4000 atoms Performance: 8.235 ns/day, 2.914 hours/ns, 95.312 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 | 10.034 | 10.034 | 10.034 | 0.0 | 95.64 Neigh | 0.20621 | 0.20621 | 0.20621 | 0.0 | 1.97 Comm | 0.056371 | 0.056371 | 0.056371 | 0.0 | 0.54 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.17985 | 0.17985 | 0.17985 | 0.0 | 1.71 Other | | 0.01527 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 252038 ave 252038 max 252038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252038 Ave neighs/atom = 63.0095 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 332.96002380567, Press = 12.8999648830674 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 330.20287 -13213.071 0 -13042.385 425.2069 69943.593 7000 333.88942 -13218.573 0 -13045.981 -619.38024 69886.491 Loop time of 10.1567 on 1 procs for 1000 steps with 4000 atoms Performance: 8.507 ns/day, 2.821 hours/ns, 98.457 timesteps/s 64.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7096 | 9.7096 | 9.7096 | 0.0 | 95.60 Neigh | 0.18744 | 0.18744 | 0.18744 | 0.0 | 1.85 Comm | 0.024245 | 0.024245 | 0.024245 | 0.0 | 0.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.2206 | 0.2206 | 0.2206 | 0.0 | 2.17 Other | | 0.01483 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 252840 ave 252840 max 252840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252840 Ave neighs/atom = 63.21 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.239524569664, Press = 7.98007716332761 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 333.88942 -13218.573 0 -13045.981 -619.38024 69886.491 8000 339.13011 -13213.886 0 -13038.586 828.49153 69880.138 Loop time of 10.3221 on 1 procs for 1000 steps with 4000 atoms Performance: 8.370 ns/day, 2.867 hours/ns, 96.879 timesteps/s 67.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8904 | 9.8904 | 9.8904 | 0.0 | 95.82 Neigh | 0.17969 | 0.17969 | 0.17969 | 0.0 | 1.74 Comm | 0.036623 | 0.036623 | 0.036623 | 0.0 | 0.35 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19959 | 0.19959 | 0.19959 | 0.0 | 1.93 Other | | 0.01583 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 251142 ave 251142 max 251142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251142 Ave neighs/atom = 62.7855 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.072243008899, Press = 0.758026759842699 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 339.13011 -13213.886 0 -13038.586 828.49153 69880.138 9000 333.46078 -13208.681 0 -13036.312 -291.86638 70103.068 Loop time of 10.2715 on 1 procs for 1000 steps with 4000 atoms Performance: 8.412 ns/day, 2.853 hours/ns, 97.356 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 | 9.8734 | 9.8734 | 9.8734 | 0.0 | 96.12 Neigh | 0.1901 | 0.1901 | 0.1901 | 0.0 | 1.85 Comm | 0.039728 | 0.039728 | 0.039728 | 0.0 | 0.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15322 | 0.15322 | 0.15322 | 0.0 | 1.49 Other | | 0.01512 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250819 ave 250819 max 250819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250819 Ave neighs/atom = 62.7047 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 333.052740572462, Press = 4.53304390678114 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 333.46078 -13208.681 0 -13036.312 -291.86638 70103.068 10000 327.38579 -13199.073 0 -13029.844 -665.80219 70466.76 Loop time of 10.2296 on 1 procs for 1000 steps with 4000 atoms Performance: 8.446 ns/day, 2.842 hours/ns, 97.755 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 | 9.7733 | 9.7733 | 9.7733 | 0.0 | 95.54 Neigh | 0.17701 | 0.17701 | 0.17701 | 0.0 | 1.73 Comm | 0.054136 | 0.054136 | 0.054136 | 0.0 | 0.53 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19386 | 0.19386 | 0.19386 | 0.0 | 1.90 Other | | 0.03128 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248979 ave 248979 max 248979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248979 Ave neighs/atom = 62.2448 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 333.235191808733, Press = 3.38394777678965 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 327.38579 -13199.073 0 -13029.844 -665.80219 70466.76 11000 333.37189 -13205.253 0 -13032.929 191.63009 70146.951 Loop time of 10.0533 on 1 procs for 1000 steps with 4000 atoms Performance: 8.594 ns/day, 2.793 hours/ns, 99.470 timesteps/s 66.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6453 | 9.6453 | 9.6453 | 0.0 | 95.94 Neigh | 0.20909 | 0.20909 | 0.20909 | 0.0 | 2.08 Comm | 0.037336 | 0.037336 | 0.037336 | 0.0 | 0.37 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.1463 | 0.1463 | 0.1463 | 0.0 | 1.46 Other | | 0.01524 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250716 ave 250716 max 250716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250716 Ave neighs/atom = 62.679 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 333.242341739142, Press = 4.8797664199796 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 333.37189 -13205.253 0 -13032.929 191.63009 70146.951 12000 338.2414 -13214.867 0 -13040.026 128.00973 69883.493 Loop time of 10.4952 on 1 procs for 1000 steps with 4000 atoms Performance: 8.232 ns/day, 2.915 hours/ns, 95.281 timesteps/s 66.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.082 | 10.082 | 10.082 | 0.0 | 96.07 Neigh | 0.20006 | 0.20006 | 0.20006 | 0.0 | 1.91 Comm | 0.042081 | 0.042081 | 0.042081 | 0.0 | 0.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.15498 | 0.15498 | 0.15498 | 0.0 | 1.48 Other | | 0.01568 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 251808 ave 251808 max 251808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251808 Ave neighs/atom = 62.952 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.286037139047, Press = 2.27649295355211 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 338.2414 -13214.867 0 -13040.026 128.00973 69883.493 13000 323.47825 -13202.945 0 -13035.735 -1138.0426 70326.046 Loop time of 8.36425 on 1 procs for 1000 steps with 4000 atoms Performance: 10.330 ns/day, 2.323 hours/ns, 119.556 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 | 8.0362 | 8.0362 | 8.0362 | 0.0 | 96.08 Neigh | 0.1566 | 0.1566 | 0.1566 | 0.0 | 1.87 Comm | 0.024173 | 0.024173 | 0.024173 | 0.0 | 0.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12975 | 0.12975 | 0.12975 | 0.0 | 1.55 Other | | 0.01746 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250204 ave 250204 max 250204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250204 Ave neighs/atom = 62.551 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.333331971251, Press = -1.07247630287318 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 323.47825 -13202.945 0 -13035.735 -1138.0426 70326.046 14000 336.07229 -13201.395 0 -13027.675 -533.99382 70348.224 Loop time of 9.68801 on 1 procs for 1000 steps with 4000 atoms Performance: 8.918 ns/day, 2.691 hours/ns, 103.220 timesteps/s 68.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1949 | 9.1949 | 9.1949 | 0.0 | 94.91 Neigh | 0.21174 | 0.21174 | 0.21174 | 0.0 | 2.19 Comm | 0.039989 | 0.039989 | 0.039989 | 0.0 | 0.41 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.22625 | 0.22625 | 0.22625 | 0.0 | 2.34 Other | | 0.01513 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249184 ave 249184 max 249184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249184 Ave neighs/atom = 62.296 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.340635125469, Press = -1.48250315749093 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 336.07229 -13201.395 0 -13027.675 -533.99382 70348.224 15000 342.48033 -13208.752 0 -13031.72 574.74028 69991.892 Loop time of 12.1948 on 1 procs for 1000 steps with 4000 atoms Performance: 7.085 ns/day, 3.387 hours/ns, 82.002 timesteps/s 58.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.726 | 11.726 | 11.726 | 0.0 | 96.16 Neigh | 0.22261 | 0.22261 | 0.22261 | 0.0 | 1.83 Comm | 0.046211 | 0.046211 | 0.046211 | 0.0 | 0.38 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.18381 | 0.18381 | 0.18381 | 0.0 | 1.51 Other | | 0.01624 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249387 ave 249387 max 249387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249387 Ave neighs/atom = 62.3468 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.253729395759, Press = -2.99642780823308 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 342.48033 -13208.752 0 -13031.72 574.74028 69991.892 16000 331.99403 -13207.466 0 -13035.854 -911.81787 70181.698 Loop time of 12.5995 on 1 procs for 1000 steps with 4000 atoms Performance: 6.857 ns/day, 3.500 hours/ns, 79.368 timesteps/s 56.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.116 | 12.116 | 12.116 | 0.0 | 96.16 Neigh | 0.21559 | 0.21559 | 0.21559 | 0.0 | 1.71 Comm | 0.038275 | 0.038275 | 0.038275 | 0.0 | 0.30 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.2026 | 0.2026 | 0.2026 | 0.0 | 1.61 Other | | 0.02734 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249408 ave 249408 max 249408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249408 Ave neighs/atom = 62.352 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.388045403755, Press = -4.45633645088544 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 331.99403 -13207.466 0 -13035.854 -911.81787 70181.698 17000 330.07051 -13210.936 0 -13040.318 1098.5355 69928.14 Loop time of 11.0147 on 1 procs for 1000 steps with 4000 atoms Performance: 7.844 ns/day, 3.060 hours/ns, 90.788 timesteps/s 59.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.461 | 10.461 | 10.461 | 0.0 | 94.97 Neigh | 0.21378 | 0.21378 | 0.21378 | 0.0 | 1.94 Comm | 0.047633 | 0.047633 | 0.047633 | 0.0 | 0.43 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.23476 | 0.23476 | 0.23476 | 0.0 | 2.13 Other | | 0.05777 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 252577 ave 252577 max 252577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252577 Ave neighs/atom = 63.1442 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 333.345403823352, Press = 1.13906991619794 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 330.07051 -13210.936 0 -13040.318 1098.5355 69928.14 18000 329.6452 -13209.709 0 -13039.312 -59.497369 70010.186 Loop time of 9.11451 on 1 procs for 1000 steps with 4000 atoms Performance: 9.479 ns/day, 2.532 hours/ns, 109.715 timesteps/s 72.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6451 | 8.6451 | 8.6451 | 0.0 | 94.85 Neigh | 0.16378 | 0.16378 | 0.16378 | 0.0 | 1.80 Comm | 0.039953 | 0.039953 | 0.039953 | 0.0 | 0.44 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.25056 | 0.25056 | 0.25056 | 0.0 | 2.75 Other | | 0.01515 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 251188 ave 251188 max 251188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251188 Ave neighs/atom = 62.797 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 333.350552165862, Press = 1.30561933596056 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 329.6452 -13209.709 0 -13039.312 -59.497369 70010.186 19000 328.99827 -13208.339 0 -13038.276 39.172656 70072.709 Loop time of 10.214 on 1 procs for 1000 steps with 4000 atoms Performance: 8.459 ns/day, 2.837 hours/ns, 97.905 timesteps/s 65.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8022 | 9.8022 | 9.8022 | 0.0 | 95.97 Neigh | 0.15709 | 0.15709 | 0.15709 | 0.0 | 1.54 Comm | 0.039478 | 0.039478 | 0.039478 | 0.0 | 0.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.19967 | 0.19967 | 0.19967 | 0.0 | 1.95 Other | | 0.01549 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 251023 ave 251023 max 251023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251023 Ave neighs/atom = 62.7557 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.360749740491, Press = 0.668262831509863 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memorlocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 295.80259 -13255.841 0 -13102.938 394.17562 68922.266 20000 295.49046 -13253.203 0 -13100.461 -457.77274 69052.084 Loop time of 10.811 on 1 procs for 1000 steps with 4000 atoms Performance: 7.992 ns/day, 3.003 hours/ns, 92.498 timesteps/s 62.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.343 | 10.343 | 10.343 | 0.0 | 95.67 Neigh | 0.1732 | 0.1732 | 0.1732 | 0.0 | 1.60 Comm | 0.060908 | 0.060908 | 0.060908 | 0.0 | 0.56 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.21805 | 0.21805 | 0.21805 | 0.0 | 2.02 Other | | 0.01565 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 259489 ave 259489 max 259489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259489 Ave neighs/atom = 64.8722 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.196824753568, Press = 1.39103621461103 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 295.49046 -13253.203 0 -13100.461 -457.77274 69052.084 21000 296.43313 -13258.623 0 -13105.394 -705.50119 68960.108 Loop time of 10.0767 on 1 procs for 1000 steps with 4000 atoms Performance: 8.574 ns/day, 2.799 hours/ns, 99.239 timesteps/s 64.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6905 | 9.6905 | 9.6905 | 0.0 | 96.17 Neigh | 0.12706 | 0.12706 | 0.12706 | 0.0 | 1.26 Comm | 0.051576 | 0.051576 | 0.051576 | 0.0 | 0.51 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.192 | 0.192 | 0.192 | 0.0 | 1.91 Other | | 0.01552 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 259033 ave 259033 max 259033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259033 Ave neighs/atom = 64.7583 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.14053941703, Press = -1.6554395375742 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 296.43313 -13258.623 0 -13105.394 -705.50119 68960.108 22000 295.43496 -13255.514 0 -13102.8 1200.3119 68804.295 Loop time of 12.307 on 1 procs for 1000 steps with 4000 atoms Performance: 7.020 ns/day, 3.419 hours/ns, 81.255 timesteps/s 57.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.87 | 11.87 | 11.87 | 0.0 | 96.45 Neigh | 0.13489 | 0.13489 | 0.13489 | 0.0 | 1.10 Comm | 0.050423 | 0.050423 | 0.050423 | 0.0 | 0.41 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.21933 | 0.21933 | 0.21933 | 0.0 | 1.78 Other | | 0.03186 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 259110 ave 259110 max 259110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259110 Ave neighs/atom = 64.7775 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.154242774108, Press = -0.474767673102454 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 295.43496 -13255.514 0 -13102.8 1200.3119 68804.295 23000 297.19312 -13257.022 0 -13103.4 -143.60484 68948.076 Loop time of 12.1841 on 1 procs for 1000 steps with 4000 atoms Performance: 7.091 ns/day, 3.384 hours/ns, 82.074 timesteps/s 57.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.745 | 11.745 | 11.745 | 0.0 | 96.40 Neigh | 0.18709 | 0.18709 | 0.18709 | 0.0 | 1.54 Comm | 0.053933 | 0.053933 | 0.053933 | 0.0 | 0.44 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18141 | 0.18141 | 0.18141 | 0.0 | 1.49 Other | | 0.01617 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 259210 ave 259210 max 259210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259210 Ave neighs/atom = 64.8025 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 293.138733064729, Press = 1.79189001926964 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 297.19312 -13257.022 0 -13103.4 -143.60484 68948.076 24000 287.14011 -13261.409 0 -13112.984 -1255.6187 68976.704 Loop time of 12.0351 on 1 procs for 1000 steps with 4000 atoms Performance: 7.179 ns/day, 3.343 hours/ns, 83.090 timesteps/s 58.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.537 | 11.537 | 11.537 | 0.0 | 95.86 Neigh | 0.18488 | 0.18488 | 0.18488 | 0.0 | 1.54 Comm | 0.02587 | 0.02587 | 0.02587 | 0.0 | 0.21 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.27155 | 0.27155 | 0.27155 | 0.0 | 2.26 Other | | 0.01621 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258870 ave 258870 max 258870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258870 Ave neighs/atom = 64.7175 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 293.09836743117, Press = -1.77330100282964 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 287.14011 -13261.409 0 -13112.984 -1255.6187 68976.704 25000 293.23749 -13256.218 0 -13104.64 -345.08628 68970.585 Loop time of 9.59793 on 1 procs for 1000 steps with 4000 atoms Performance: 9.002 ns/day, 2.666 hours/ns, 104.189 timesteps/s 72.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1958 | 9.1958 | 9.1958 | 0.0 | 95.81 Neigh | 0.15521 | 0.15521 | 0.15521 | 0.0 | 1.62 Comm | 0.024899 | 0.024899 | 0.024899 | 0.0 | 0.26 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.20565 | 0.20565 | 0.20565 | 0.0 | 2.14 Other | | 0.01641 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258318 ave 258318 max 258318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258318 Ave neighs/atom = 64.5795 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 293.065019049933, Press = -1.1086089597994 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 293.23749 -13256.218 0 -13104.64 -345.08628 68970.585 26000 293.9748 -13257.968 0 -13106.009 793.02991 68829.354 Loop time of 7.52778 on 1 procs for 1000 steps with 4000 atoms Performance: 11.477 ns/day, 2.091 hours/ns, 132.841 timesteps/s 85.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1718 | 7.1718 | 7.1718 | 0.0 | 95.27 Neigh | 0.133 | 0.133 | 0.133 | 0.0 | 1.77 Comm | 0.064054 | 0.064054 | 0.064054 | 0.0 | 0.85 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.1274 | 0.1274 | 0.1274 | 0.0 | 1.69 Other | | 0.03155 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258127 ave 258127 max 258127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258127 Ave neighs/atom = 64.5318 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.11711496143, Press = -0.47684329013462 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 293.9748 -13257.968 0 -13106.009 793.02991 68829.354 27000 292.86792 -13259.106 0 -13107.719 293.01591 68839.413 Loop time of 6.96668 on 1 procs for 1000 steps with 4000 atoms Performance: 12.402 ns/day, 1.935 hours/ns, 143.540 timesteps/s 92.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7399 | 6.7399 | 6.7399 | 0.0 | 96.74 Neigh | 0.077932 | 0.077932 | 0.077932 | 0.0 | 1.12 Comm | 0.023167 | 0.023167 | 0.023167 | 0.0 | 0.33 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11017 | 0.11017 | 0.11017 | 0.0 | 1.58 Other | | 0.01551 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 259353 ave 259353 max 259353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259353 Ave neighs/atom = 64.8383 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.073953545342, Press = -0.64240042976851 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 292.86792 -13259.106 0 -13107.719 293.01591 68839.413 28000 297.59571 -13258.465 0 -13104.634 -1047.2161 68974.92 Loop time of 8.5906 on 1 procs for 1000 steps with 4000 atoms Performance: 10.058 ns/day, 2.386 hours/ns, 116.406 timesteps/s 76.3% CPU use with 1 MPI tasks x no OpenMP threads MPI taMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5743 | 8.5743 | 8.5743 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035247 | 0.035247 | 0.035247 | 0.0 | 0.40 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16311 | 0.16311 | 0.16311 | 0.0 | 1.86 Other | | 0.01627 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263137 ave 263137 max 263137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263137 Ave neighs/atom = 65.7843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.373762650208, Press = -0.746505862821262 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 277.19383 -13277.062 0 -13133.778 235.51267 68501.556 29000 267.79699 -13271.083 0 -13132.655 -149.63137 68673.893 Loop time of 7.64835 on 1 procs for 1000 steps with 4000 atoms Performance: 11.297 ns/day, 2.125 hours/ns, 130.747 timesteps/s 83.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4135 | 7.4135 | 7.4135 | 0.0 | 96.93 Neigh | 0.084113 | 0.084113 | 0.084113 | 0.0 | 1.10 Comm | 0.02319 | 0.02319 | 0.02319 | 0.0 | 0.30 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.11217 | 0.11217 | 0.11217 | 0.0 | 1.47 Other | | 0.01531 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 261037 ave 261037 max 261037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261037 Ave neighs/atom = 65.2592 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 273.381429539297, Press = 0.884995827947674 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 267.79699 -13271.083 0 -13132.655 -149.63137 68673.893 30000 275.98518 -13272.516 0 -13129.856 2023.1358 68402.525 Loop time of 6.85072 on 1 procs for 1000 steps with 4000 atoms Performance: 12.612 ns/day, 1.903 hours/ns, 145.970 timesteps/s 94.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6707 | 6.6707 | 6.6707 | 0.0 | 97.37 Neigh | 0.025752 | 0.025752 | 0.025752 | 0.0 | 0.38 Comm | 0.023247 | 0.023247 | 0.023247 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11514 | 0.11514 | 0.11514 | 0.0 | 1.68 Other | | 0.01583 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 261609 ave 261609 max 261609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261609 Ave neighs/atom = 65.4022 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.353349572212, Press = -0.369835793634019 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 275.98518 -13272.516 0 -13129.856 2023.1358 68402.525 31000 271.94589 -13274.647 0 -13134.076 -611.26488 68654.546 Loop time of 8.49862 on 1 procs for 1000 steps with 4000 atoms Performance: 10.166 ns/day, 2.361 hours/ns, 117.666 timesteps/s 78.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1861 | 8.1861 | 8.1861 | 0.0 | 96.32 Neigh | 0.068639 | 0.068639 | 0.068639 | 0.0 | 0.81 Comm | 0.023816 | 0.023816 | 0.023816 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.20399 | 0.20399 | 0.20399 | 0.0 | 2.40 Other | | 0.01607 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 262929 ave 262929 max 262929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262929 Ave neighs/atom = 65.7322 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 273.362965585365, Press = -0.569621945792302 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 271.94589 -13274.647 0 -13134.076 -611.26488 68654.546 32000 270.10118 -13273.178 0 -13133.56 187.63602 68593.726 Loop time of 9.57177 on 1 procs for 1000 steps with 4000 atoms Performance: 9.027 ns/day, 2.659 hours/ns, 104.474 timesteps/s 72.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2154 | 9.2154 | 9.2154 | 0.0 | 96.28 Neigh | 0.10016 | 0.10016 | 0.10016 | 0.0 | 1.05 Comm | 0.025347 | 0.025347 | 0.025347 | 0.0 | 0.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.21433 | 0.21433 | 0.21433 | 0.0 | 2.24 Other | | 0.01653 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 261358 ave 261358 max 261358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261358 Ave neighs/atom = 65.3395 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 273.393066953306, Press = -0.818509786669697 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 270.10118 -13273.178 0 -13133.56 187.63602 68593.726 33000 275.57561 -13278.72 0 -13136.272 -960.84792 68617.469 Loop time of 11.6022 on 1 procs for 1000 steps with 4000 atoms Performance: 7.447 ns/day, 3.223 hours/ns, 86.190 timesteps/s 57.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.195 | 11.195 | 11.195 | 0.0 | 96.49 Neigh | 0.16776 | 0.16776 | 0.16776 | 0.0 | 1.45 Comm | 0.039928 | 0.039928 | 0.039928 | 0.0 | 0.34 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.1719 | 0.1719 | 0.1719 | 0.0 | 1.48 Other | | 0.02813 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 261938 ave 261938 max 261938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261938 Ave neighs/atom = 65.4845 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 273.409367671436, Press = -1.00387186616794 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 275.57561 -13278.72 0 -13136.272 -960.84792 68617.469 34000 276.47712 -13276.709 0 -13133.795 507.38866 68505.802 Loop time of 9.02569 on 1 procs for 1000 steps with 4000 atoms Performance: 9.573 ns/day, 2.507 hours/ns, 110.795 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 | 8.7524 | 8.7524 | 8.7524 | 0.0 | 96.97 Neigh | 0.067991 | 0.067991 | 0.067991 | 0.0 | 0.75 Comm | 0.024172 | 0.024172 | 0.024172 | 0.0 | 0.27 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.16519 | 0.16519 | 0.16519 | 0.0 | 1.83 Other | | 0.0159 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263029 ave 263029 max 263029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263029 Ave neighs/atom = 65.7572 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.440895627291, Press = 0.85703902645148 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 276.47712 -13276.709 0 -13133.795 507.38866 68505.802 35000 271.75578 -13274.662 0 -13134.188 1227.4501 68460.407 Loop time of 10.5661 on 1 procs for 1000 steps with 4000 atoms Performance: 8.177 ns/day, 2.935 hours/ns, 94.642 timesteps/s 62.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.257 | 10.257 | 10.257 | 0.0 | 97.07 Neigh | 0.045487 | 0.045487 | 0.045487 | 0.0 | 0.43 Comm | 0.036053 | 0.036053 | 0.036053 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.21137 | 0.21137 | 0.21137 | 0.0 | 2.00 Other | | 0.01641 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 261573 ave 261573 max 261573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261573 Ave neighs/atom = 65.3932 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.415867939137, Press = -0.02227107061876 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 271.75578 -13274.662 0 -13134.188 1227.4501 68460.407 36000 270.45092 -13272.423 0 -13132.624 -256.78962 68648.996 Loop time of 10.3985 on 1 procs for 1000 steps with 4000 atoms Performance: 8.309 ns/day, 2.888 hours/ns, 96.168 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 | 10.011 | 10.011 | 10.011 | 0.0 | 96.28 Neigh | 0.13673 | 0.13673 | 0.13673 | 0.0 | 1.31 Comm | 0.041802 | 0.041802 | 0.041802 | 0.0 | 0.40 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.19328 | 0.19328 | 0.19328 | 0.0 | 1.86 Other | | 0.01551 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 261376 ave 261376 max 261376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261376 Ave neighs/atom = 65.344 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 273.385275741635, Press = -0.553337970580054 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 270.45092 -13272.423 0 -13132.624 -256.78962 68648.996 37000 267.88161 -13274.712 0 -13136.241 -515.58737 68641.956 Loop time of 8.23711 on 1 procs for 1000 steps with 4000 atoms Performance: 10.489 ns/day, 2.288 hours/ns, 121.402 timesteps/s 79.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9684 | 7.9684 | 7.9684 | 0.0 | 96.74 Neigh | 0.039634 | 0.039634 | 0.039634 | 0.0 | 0.48 Comm | 0.038694 | 0.038694 | 0.038694 | 0.0 | 0.47 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.16729 | 0.16729 | 0.16729 | 0.0 | 2.03 Other | | 0.02311 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263760 ave 263760 max 263760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263760 Ave neighs/atom = 65.94 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.400981232394, Press = -0.395771416464612 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 267.88161 -13274.712 0 -13136.241 -515.58737 68641.956 38000 281.63119 -13277.281 0 -13131.703 -744.19197 68616.225 Loop time of 9.72243 on 1 procs for 1000 steps with 4000 atoms Performance: 8.887 ns/day, 2.701 hours/ns, 102.855 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 | 9.4217 | 9.4217 | 9.4217 | 0.0 | 96.91 Neigh | 0.064879 | 0.064879 | 0.064879 | 0.0 | 0.67 Comm | 0.025055 | 0.025055 | 0.025055 | 0.0 | 0.26 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19018 | 0.19018 | 0.19018 | 0.0 | 1.96 Other | | 0.02055 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263003 ave 263003 max 263003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263003 Ave neighs/atom = 65.7507 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.381080530649, Press = 0.237626816797712 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 281.63119 -13277.281 0 -13131.703 -744.19197 68616.225 39000 269.53175 -13276.837 0 -13137.513 -208.87366 68562.333 Loop time of 11.6267 on 1 procs for 1000 steps with 4000 atoms Performance: 7.431 ns/day, 3.230 hours/ns, 86.009 timesteps/s 58.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.354 | 11.354 | 11.354 | 0.0 | 97.66 Neigh | 0.026783 | 0.026783 | 0.026783 | 0.0 | 0.23 Comm | 0.02448 | 0.02448 | 0.02448 | 0.0 | 0.21 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20493 | 0.20493 | 0.20493 | 0.0 | 1.76 Other | | 0.01637 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263291 ave 263291 max 263291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263291 Ave neighs/atom = 65.8227 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.364524742337, Press = 0.55909619255925 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 269.53175 -13276.837 0 -13137.513 -208.87366 68562.333 40000 273.643 -13274.035 0 -13132.586 -859.86058 68709.146 Loop time of 13.9365 on 1 procs for 1000 steps with 4000 atoms Performance: 6.200 ns/day, 3.871 hours/ns, 71.754 timesteps/s 51.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.494 | 13.494 | 13.494 | 0.0 | 96.83 Neigh | 0.1051 | 0.1051 | 0.1051 | 0.0 | 0.75 Comm | 0.053755 | 0.053755 | 0.053755 | 0.0 | 0.39 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.25061 | 0.25061 | 0.25061 | 0.0 | 1.80 Other | | 0.03275 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 261524 ave 261524 max 261524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261524 Ave neighs/atom = 65.381 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 273.336976549612, Press = -0.638952380698579 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 273.643 -13274.035 0 -13132.586 -859.86058 68709.146 41000 277.3097 -13280.594 0 -13137.25 -780.00599 68578.4 Loop time of 13.6021 on 1 procs for 1000 steps with 4000 atoms Performance: 6.352 ns/day, 3.778 hours/ns, 73.518 timesteps/s 52.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.163 | 13.163 | 13.163 | 0.0 | 96.77 Neigh | 0.090595 | 0.090595 | 0.090595 | 0.0 | 0.67 Comm | 0.041904 | 0.041904 | 0.041904 | 0.0 | 0.31 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.274 | 0.274 | 0.274 | 0.0 | 2.01 Other | | 0.03301 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 262632 ave 262632 max 262632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262632 Ave neighs/atom = 65.658 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 273.339022870332, Press = -0.360118052902022 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 277.3097 -13280.594 0 -13137.25 -780.00599 68578.4 42000 272.64065 -13269.117 0 -13128.186 564.78886 68616.914 Loop time of 13.1173 on 1 procs for 1000 steps with 4000 atoms Performance: 6.587 ns/day, 3.644 hours/ns, 76.235 timesteps/s 53.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.718 | 12.718 | 12.718 | 0.0 | 96.96 Neigh | 0.088357 | 0.088357 | 0.088357 | 0.0 | 0.67 Comm | 0.057895 | 0.057895 | 0.057895 | 0.0 | 0.44 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23623 | 0.23623 | 0.23623 | 0.0 | 1.80 Other | | 0.01685 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 262591 ave 262591 max 262591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262591 Ave neighs/atom = 65.6478 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 273.363597961484, Press = 0.06961727907356 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 272.64065 -13269.117 0 -13128.186 564.78886 68616.914 43000 270.27517 -13280.159 0 -13140.45 -909.37262 68577.787 Loop time of 11.0726 on 1 procs for 1000 steps with 4000 atoms Performance: 7.803 ns/day, 3.076 hours/ns, 90.313 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 | 10.742 | 10.742 | 10.742 | 0.0 | 97.02 Neigh | 0.12576 | 0.12576 | 0.12576 | 0.0 | 1.14 Comm | 0.02552 | 0.02552 | 0.02552 | 0.0 | 0.23 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1621 | 0.1621 | 0.1621 | 0.0 | 1.46 Other | | 0.01682 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263622 ave 263622 max 263622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263622 Ave neighs/atom = 65.9055 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 273.374773250933, Press = -0.696701295222045 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 270.27517 -13280.159 0 -13140.45 -909.37262 68577.787 44000 274.99149 -13275.421 0 -13133.275 1790.1447 68410.587 Loop time of 9.56599 on 1 procs for 1000 steps with 4000 atoms Performance: 9.032 ns/day, 2.657 hours/ns, 104.537 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 | 9.3077 | 9.3077 | 9.3077 | 0.0 | 97.30 Neigh | 0.011154 | 0.011154 | 0.011154 | 0.0 | 0.12 Comm | 0.023455 | 0.023455 | 0.023455 | 0.0 | 0.25 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.17632 | 0.17632 | 0.17632 | 0.0 | 1.84 Other | | 0.04731 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 260923 ave 260923 max 260923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260923 Ave neighs/atom = 65.2308 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.356504623905, Press = -0.489784112393243 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 274.99149 -13275.421 0 -13133.275 1790.1447 68410.587 45000 271.92325 -13277.124 0 -13136.564 -1528.355 68715.276 Loop time of 12.9908 on 1 procs for 1000 steps with 4000 atoms Performance: 6.651 ns/day, 3.609 hours/ns, 76.978 timesteps/s 54.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.515 | 12.515 | 12.515 | 0.0 | 96.33 Neigh | 0.17701 | 0.17701 | 0.17701 | 0.0 | 1.36 Comm | 0.038518 | 0.038518 | 0.038518 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21725 | 0.21725 | 0.21725 | 0.0 | 1.67 Other | | 0.04337 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 261248 ave 261248 max 261248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261248 Ave neighs/atom = 65.312 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 273.33564884958, Press = -0.587919547765956 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 271.92325 -13277.124 0 -13136.564 -1528.355 68715.276 46000 279.47322 -13274.575 0 -13130.112 232.61099 68559.839 Loop time of 13.6997 on 1 procs for 1000 steps with 4000 atoms Performance: 6.307 ns/day, 3.805 hours/ns, 72.994 timesteps/s 50.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.333 | 13.333 | 13.333 | 0.0 | 97.33 Neigh | 0.056334 | 0.056334 | 0.056334 | 0.0 | 0.41 Comm | 0.056324 | 0.056324 | 0.056324 | 0.0 | 0.41 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.22435 | 0.22435 | 0.22435 | 0.0 | 1.64 Other | | 0.02924 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 261654 ave 261654 max 261654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261654 Ave neighs/atom = 65.4135 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.354789020942, Press = -0.318901623063421 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 279.47322 -13274.575 0 -13130.112 232.61099 68559.839 47000 272.31285 -13277.864 0 -13137.102 891.374 68448.422 Loop time of 10.6586 on 1 procs for 1000 steps with 4000 atoms Performance: 8.106 ns/day, 2.961 hours/ns, 93.821 timesteps/s 60.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.484 | 10.484 | 10.484 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023051 | 0.023051 | 0.023051 | 0.0 | 0.22 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13506 | 0.13506 | 0.13506 | 0.0 | 1.27 Other | | 0.01605 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 261779 ave 261779 max 261779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261779 Ave neighs/atom = 65.4447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.353602340274, Press = 0.25280664591787 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 272.31285 -13277.864 0 -13137.102 891.374 68448.422 48000 266.42957 -13275.978 0 -13138.258 -399.78703 68576.6 Loop time of 9.5418 on 1 procs for 1000 steps with 4000 atoms Performance: 9.055 ns/day, 2.650 hours/ns, 104.802 timesteps/s 70.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1861 | 9.1861 | 9.1861 | 0.0 | 96.27 Neigh | 0.10908 | 0.10908 | 0.10908 | 0.0 | 1.14 Comm | 0.036984 | 0.036984 | 0.036984 | 0.0 | 0.39 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.19349 | 0.19349 | 0.19349 | 0.0 | 2.03 Other | | 0.01612 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 262211 ave 262211 max 262211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262211 Ave neighs/atom = 65.5528 Neighbor list builds = 7 Dangerous builds = 0 68572.7933290417 ALL DONE Total wall time: 0:08:06