LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52401 3.52401 3.52401 Created orthogonal box = (0 0 0) to (35.2401 35.2401 35.2401) 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 = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -18111.578 0 -17970.383 3446.0812 43763.453 1000 276.49989 -17959.414 0 -17816.488 -128.05247 44222.166 Loop time of 26.9576 on 1 procs for 1000 steps with 4000 atoms Performance: 3.205 ns/day, 7.488 hours/ns, 37.095 timesteps/s 38.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.493 | 26.493 | 26.493 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095886 | 0.095886 | 0.095886 | 0.0 | 0.36 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.30564 | 0.30564 | 0.30564 | 0.0 | 1.13 Other | | 0.0628 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431324 ave 431324 max 431324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431324 Ave neighs/atom = 107.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 276.49989 -17959.414 0 -17816.488 -128.05247 44222.166 2000 262.87528 -17963.685 0 -17827.802 -814.38822 44223.77 Loop time of 26.3131 on 1 procs for 1000 steps with 4000 atoms Performance: 3.284 ns/day, 7.309 hours/ns, 38.004 timesteps/s 39.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.816 | 25.816 | 25.816 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11313 | 0.11313 | 0.11313 | 0.0 | 0.43 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.34271 | 0.34271 | 0.34271 | 0.0 | 1.30 Other | | 0.04169 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430200 ave 430200 max 430200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430200 Ave neighs/atom = 107.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 262.87528 -17963.685 0 -17827.802 -814.38822 44223.77 3000 280.29143 -17969.216 0 -17824.33 -569.46363 44207.708 Loop time of 22.7679 on 1 procs for 1000 steps with 4000 atoms Performance: 3.795 ns/day, 6.324 hours/ns, 43.922 timesteps/s 45.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.421 | 22.421 | 22.421 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10636 | 0.10636 | 0.10636 | 0.0 | 0.47 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.22244 | 0.22244 | 0.22244 | 0.0 | 0.98 Other | | 0.01766 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430494 ave 430494 max 430494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430494 Ave neighs/atom = 107.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 280.29143 -17969.216 0 -17824.33 -569.46363 44207.708 4000 275.20026 -17967.348 0 -17825.094 903.71812 44175.687 Loop time of 22.2169 on 1 procs for 1000 steps with 4000 atoms Performance: 3.889 ns/day, 6.171 hours/ns, 45.011 timesteps/s 44.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.876 | 21.876 | 21.876 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10152 | 0.10152 | 0.10152 | 0.0 | 0.46 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.20546 | 0.20546 | 0.20546 | 0.0 | 0.92 Other | | 0.0337 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430753 ave 430753 max 430753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430753 Ave neighs/atom = 107.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 275.20026 -17967.348 0 -17825.094 903.71812 44175.687 5000 269.68478 -17966.183 0 -17826.78 -53.363654 44201.968 Loop time of 21.0437 on 1 procs for 1000 steps with 4000 atoms Performance: 4.106 ns/day, 5.845 hours/ns, 47.520 timesteps/s 46.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.715 | 20.715 | 20.715 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10613 | 0.10613 | 0.10613 | 0.0 | 0.50 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.18309 | 0.18309 | 0.18309 | 0.0 | 0.87 Other | | 0.03968 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430942 ave 430942 max 430942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430942 Ave neighs/atom = 107.736 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.44836731289, Press = 490.356933519321 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 269.68478 -17966.183 0 -17826.78 -53.363654 44201.968 6000 272.508885 -17955.021 0 -17801.969 1689.0133 44194.112 Loop time of 21.9992 on 1 procs for 1000 steps with 4000 atoms Performance: 3.927 ns/day, 6.111 hours/ns, 45.456 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.631 | 21.631 | 21.631 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080597 | 0.080597 | 0.080597 | 0.0 | 0.37 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.24567 | 0.24567 | 0.24567 | 0.0 | 1.12 Other | | 0.04204 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430383 ave 430383 max 430383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430383 Ave neighs/atom = 107.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.679771425605, Press = -36.8520494898684 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 296.08885 -17955.021 0 -17801.969 1689.0133 44194.112 7000 285.22034 -17953.654 0 -17806.22 2278.6847 44180.255 Loop time of 21.2363 on 1 procs for 1000 steps with 4000 atoms Performance: 4.068 ns/day, 5.899 hours/ns, 47.089 timesteps/s 53.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.832 | 20.832 | 20.832 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04861 | 0.04861 | 0.04861 | 0.0 | 0.23 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.31843 | 0.31843 | 0.31843 | 0.0 | 1.50 Other | | 0.03708 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 429766 ave 429766 max 429766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429766 Ave neighs/atom = 107.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.062926007533, Press = -25.076567846751 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 285.22034 -17953.654 0 -17806.22 2278.6847 44180.255 8000 295.09195 -17954.069 0 -17801.533 2147.2415 44184.426 Loop time of 18.5417 on 1 procs for 1000 steps with 4000 atoms Performance: 4.660 ns/day, 5.150 hours/ns, 53.932 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 | 18.253 | 18.253 | 18.253 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047714 | 0.047714 | 0.047714 | 0.0 | 0.26 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.20167 | 0.20167 | 0.20167 | 0.0 | 1.09 Other | | 0.03967 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430069 ave 430069 max 430069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430069 Ave neighs/atom = 107.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.995765304057, Press = -15.0813326956359 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 295.09195 -17954.069 0 -17801.533 2147.2415 44184.426 9000 298.67389 -17959.754 0 -17805.366 1026.4788 44199.307 Loop time of 17.2098 on 1 procs for 1000 steps with 4000 atoms Performance: 5.020 ns/day, 4.781 hours/ns, 58.106 timesteps/s 56.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.027 | 17.027 | 17.027 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033916 | 0.033916 | 0.033916 | 0.0 | 0.20 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13193 | 0.13193 | 0.13193 | 0.0 | 0.77 Other | | 0.01711 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 429832 ave 429832 max 429832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429832 Ave neighs/atom = 107.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.954151667254, Press = -8.90740003409653 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 298.67389 -17959.754 0 -17805.366 1026.4788 44199.307 10000 295.6329 -17958.989 0 -17806.173 23.961363 44225.867 Loop time of 23.7872 on 1 procs for 1000 steps with 4000 atoms Performance: 3.632 ns/day, 6.608 hours/ns, 42.039 timesteps/s 41.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.356 | 23.356 | 23.356 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064554 | 0.064554 | 0.064554 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.28988 | 0.28988 | 0.28988 | 0.0 | 1.22 Other | | 0.0769 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430199 ave 430199 max 430199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430199 Ave neighs/atom = 107.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.108092856325, Press = -7.23478375099868 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 295.6329 -17958.989 0 -17806.173 23.961363 44225.867 11000 290.93025 -17953.692 0 -17803.307 726.23644 44220.049 Loop time of 22.0857 on 1 procs for 1000 steps with 4000 atoms Performance: 3.912 ns/day, 6.135 hours/ns, 45.278 timesteps/s 47.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.718 | 21.718 | 21.718 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054317 | 0.054317 | 0.054317 | 0.0 | 0.25 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.25052 | 0.25052 | 0.25052 | 0.0 | 1.13 Other | | 0.06325 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430020 ave 430020 max 430020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430020 Ave neighs/atom = 107.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.048518787619, Press = -3.32193376260575 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 290.93025 -17953.692 0 -17803.307 726.23644 44220.049 12000 290.4923 -17955.61 0 -17805.452 1317.7678 44199.556 Loop time of 22.2979 on 1 procs for 1000 steps with 4000 atoms Performance: 3.875 ns/day, 6.194 hours/ns, 44.847 timesteps/s 47.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.927 | 21.927 | 21.927 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068093 | 0.068093 | 0.068093 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.28481 | 0.28481 | 0.28481 | 0.0 | 1.28 Other | | 0.01843 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 429825 ave 429825 max 429825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429825 Ave neighs/atom = 107.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.106369335517, Press = -1.79828182131248 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 290.4923 -17955.61 0 -17805.452 1317.7678 44199.556 13000 292.83905 -17958.073 0 -17806.702 1937.8617 44179.071 Loop time of 22.3871 on 1 procs for 1000 steps with 4000 atoms Performance: 3.859 ns/day, 6.219 hours/ns, 44.669 timesteps/s 47.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.01 | 22.01 | 22.01 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076575 | 0.076575 | 0.076575 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.25219 | 0.25219 | 0.25219 | 0.0 | 1.13 Other | | 0.04868 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430204 ave 430204 max 430204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430204 Ave neighs/atom = 107.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.060421150876, Press = -1.35485437728366 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 292.83905 -17958.073 0 -17806.702 1937.8617 44179.071 14000 294.8711 -17953.431 0 -17801.009 2158.1042 44185.45 Loop time of 21.8187 on 1 procs for 1000 steps with 4000 atoms Performance: 3.960 ns/day, 6.061 hours/ns, 45.832 timesteps/s 48.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.516 | 21.516 | 21.516 | 0.0 | igh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041429 | 0.041429 | 0.041429 | 0.0 | 0.21 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.21957 | 0.21957 | 0.21957 | 0.0 | 1.13 Other | | 0.01583 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 428089 ave 428089 max 428089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428089 Ave neighs/atom = 107.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.253195197178, Press = -1.26082376136779 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 334.10517 -17935.784 0 -17763.081 -2535.1221 44366.89 15000 333.74634 -17934.884 0 -17762.367 1386.3212 44266.876 Loop time of 18.9389 on 1 procs for 1000 steps with 4000 atoms Performance: 4.562 ns/day, 5.261 hours/ns, 52.801 timesteps/s 51.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.649 | 18.649 | 18.649 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083176 | 0.083176 | 0.083176 | 0.0 | 0.44 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1572 | 0.1572 | 0.1572 | 0.0 | 0.83 Other | | 0.04954 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 427694 ave 427694 max 427694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427694 Ave neighs/atom = 106.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.046396469221, Press = 9.89650595359108 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 333.74634 -17934.884 0 -17762.367 1386.3212 44266.876 16000 338.5354 -17936.289 0 -17761.296 -388.43252 44311.935 Loop time of 25.8706 on 1 procs for 1000 steps with 4000 atoms Performance: 3.340 ns/day, 7.186 hours/ns, 38.654 timesteps/s 38.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.493 | 25.493 | 25.493 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048703 | 0.048703 | 0.048703 | 0.0 | 0.19 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.26899 | 0.26899 | 0.26899 | 0.0 | 1.04 Other | | 0.06018 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 428400 ave 428400 max 428400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428400 Ave neighs/atom = 107.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.993197166701, Press = -1.35023913996557 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 338.5354 -17936.289 0 -17761.296 -388.43252 44311.935 17000 331.01009 -17932.414 0 -17761.311 -379.27784 44319.365 Loop time of 25.3256 on 1 procs for 1000 steps with 4000 atoh 4000 atoms Performance: 3.350 ns/day, 7.164 hours/ns, 38.774 timesteps/s 39.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.412 | 25.412 | 25.412 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086435 | 0.086435 | 0.086435 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.23856 | 0.23856 | 0.23856 | 0.0 | 0.92 Other | | 0.05292 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431073 ave 431073 max 431073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431073 Ave neighs/atom = 107.768 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.737942818217, Press = 0.245162652468825 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 248.59661 -17975.894 0 -17847.392 -288.09433 44175.192 18000 252.25691 -17976.337 0 -17845.942 450.08953 44156.175 Loop time of 26.5628 on 1 procs for 1000 steps with 4000 atoms Performance: 3.253 ns/day, 7.379 hours/ns, 37.647 timesteps/s 39.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.039 | 26.039 | 26.039 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033847 | 0.033847 | 0.033847 | 0.0 | 0.13 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.35357 | 0.35357 | 0.35357 | 0.0 | 1.33 Other | | 0.1359 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431404 ave 431404 max 431404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431404 Ave neighs/atom = 107.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.759606171042, Press = -3.31336631532929 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 252.25691 -17976.337 0 -17845.942 450.08953 44156.175 19000 246.88466 -17978.114 0 -17850.497 147.7841 44158.28 Loop time of 27.7074 on 1 procs for 1000 steps with 4000 atoms Performance: 3.118 ns/day, 7.697 hours/ns, 36.091 timesteps/s 40.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.203 | 27.203 | 27.203 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088351 | 0.088351 | 0.088351 | 0.0 | 0.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.3745 | 0.3745 | 0.3745 | 0.0 | 1.35 Other | | 0.04173 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431076 ave 431076 max 431076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431076 Ave neighs/atom = 107.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.710458524046, Press = -1.19325575825448 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 246.88466 -17978.114 0 -17850.497 147.7841 44158.28 20000 252.39837 -17974.574 0 -17844.106 -85.45101 44174.16 Loop time of 21.3888 on 1 procs for 1000 steps with 4000 atoms Performance: 4.039 ns/day, 5.941 hours/ns, 46.753 timesteps/s 46.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.968 | 20.968 | 20.968 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059828 | 0.059828 | 0.059828 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.30445 | 0.30445 | 0.30445 | 0.0 | 1.42 Other | | 0.05643 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431299 ave 431299 max 431299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431299 Ave neighs/atom = 107.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.682395505376, Press = -2.42617178063337 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 252.39837 -17974.574 0 -17844.106 -85.45101 44174.16 21000 254.4251 -17979.556 0 -17848.041 511.33712 44147.986 Loop time of 24.8326 on 1 procs for 1000 steps with 4000 atoms Performance: 3.479 ns/day, 6.898 hours/ns, 40.270 timesteps/s 43.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.454 | 24.454 | 24.454 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067905 | 0.067905 | 0.067905 | 0.0 | 0.27 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.28461 | 0.28461 | 0.28461 | 0.0 | 1.15 Other | | 0.0262 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431025 ave 431025 max 431025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431025 Ave neighs/atom = 107.756 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.661198703968, Press = -1.83792851767202 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 254.4251 -17979.556 0 -17848.041 511.33712 44147.986 22000 252.4895 -17973.227 0 -17842.713 -1826.5235 44222.637 Loop time of 24.4139 on 1 procs for 1000 steps with 4000 atoms Performance: 3.539 ns/day, 6.782 hours/ns, 40.960 timesteps/s 44.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.988 | 23.988 | 23.988 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061357 | 0.061357 | 0.061357 | 0.0 | 0.25 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.31043 | 0.31043 | 0.31043 | 0.0 | 1.27 Other | | 0.05374 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431289 ave 431289 max 431289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431289 Ave neighs/atom = 107.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.743016998811, Press = -1.0228323004325 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 252.4895 -17973.227 0 -17842.713 -1826.5235 44222.637 23000 251.65443 -17977.022 0 -17846.939 2156.9233 44111.949 Loop time of 19.1413 on 1 procs for 1000 steps with 4000 atoms Performance: 4.514 ns/day, 5.317 hours/ns, 52.243 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 | 18.71 | 18.71 | 18.71 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092606 | 0.092606 | 0.092606 | 0.0 | 0.48 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.31481 | 0.31481 | 0.31481 | 0.0 | 1.64 Other | | 0.0243 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430884 ave 430884 max 430884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430884 Ave neighs/atom = 107.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.777123711591, Press = -3.42199954917017 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 251.65443 -17977.022 0 -17846.939 2156.9233 44111.949 24000 255.61488 -17978.883 0 -17846.753 -1065.2752 44189.54 Loop time of 17.6574 on 1 procs for 1000 steps with 4000 atoms Performance: 4.893 ns/day, 4.905 hours/ns, 56.634 timesteps/s 56.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.363 | 17.363 | 17.363 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06285 | 0.06285 | 0.06285 | 0.0 | 0.36 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.19826 | 0.19826 | 0.19826 | 0.0 | 1.12 Other | | 0.03365 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431726 ave 431726 max 431726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431726 Ave neighs/atom = 107.931 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.86294275908, Press = -0.153867492593374 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 255.61488 -17978.883 0 -17846.753 -1065.2752 44189.54 25000 253.89961 -17974.29 0 -17843.047 443.82606 44162.401 Loop time of 18.0163 on 1 procs for 1000 steps with 4000 atoms Performance: 4.796 ns/day, 5.005 hours/ns, 55.505 timesteps/s 59.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.717 | 17.717 | 17.717 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063938 | 0.063938 | 0.063938 | 0.0 | 0.35 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19169 | 0.19169 | 0.19169 | 0.0 | 1.06 Other | | 0.04341 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431185 ave 431185 max 431185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431185 Ave neighs/atom = 107.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.886971272184, Press = -2.15471519147639 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 253.89961 -17974.29 0 -17843.047 443.82606 44162.401 26000 251.76681 -17977.786 0 -17847.645 -1082.4345 44191.516 Loop time of 21.3604 on 1 procs for 1000 steps with 4000 atoms Performance: 4.045 ns/day, 5.933 hours/ns, 46.816 timesteps/s 50.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.001 | 21.001 | 21.001 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074017 | 0.074017 | 0.074017 | 0.0 | 0.35 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.2364 | 0.2364 | 0.2364 | 0.0 | 1.11 Other | | 0.04888 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430858 ave 430858 max 430858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430858 Ave neighs/atom = 107.715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.97270778563, Press = -0.677097008744318 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 251.76681 -17977.786 0 -17847.645 -1082.4345 44191.516 27000 253.62398 -17974.456 0 -17843.355 1189.8795 44143.433 Loop time of 18.9177 on 1 procs for 1000 steps with 4000 atoms Performance: 4.567 ns/day, 5.255 hours/ns, 52.860 timesteps/s 50.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.673 | 18.673 | 18.673 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040757 | 0.040757 | 0.040757 | 0.0 | 0.22 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1787 | 0.1787 | 0.1787 | 0.0 | 0.94 Other | | 0.02546 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431239 ave 431239 max 431239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431239 Ave neighs/atom = 107.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.028335543, Press = -2.04024688435914 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 253.62398 -17974.456 0 -17843.355 1189.8795 44143.433 28000 251.2389 -17979.353 0 -17849.485 -1783.3383 44203.823 Loop time of 20.0933 on 1 procs for 1000 steps with 4000 atoms Performance: 4.300 ns/day, 5.581 hours/ns, 49.768 timesteps/s 52.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.721 | 19.721 | 19.721 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048761 | 0.048761 | 0.048761 | 0.0 | 0.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.28094 | 0.28094 | 0.28094 | 0.0 | 1.40 Other | | 0.04264 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430888 ave 430888 max 430888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430888 Ave neighs/atom = 107.722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.978362350819, Press = -0.352103496054618 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 251.2389 -17979.353 0 -17849.485 -1783.3383 44203.823 29000 251.3816 -17976.913 0 -17846.971 1821.9333 44120.493 Loop time of 18.9922 on 1 procs for 1000 steps with 4000 atoms Performance: 4.549 ns/day, 5.276 hours/ns, 52.653 timesteps/s 53.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.71 | 18.71 | 18.71 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03227 | 0.03227 | 0.03227 | 0.0 | 0.17 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.2044 | 0.2044 | 0.2044 | 0.0 | 1.08 Other | | 0.04509 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431151 ave 431151 max 431151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431151 Ave neighs/atom = 107.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.961599028742, Press = -1.63372308100541 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 251.3816 -17976.913 0 -17846.971 1821.9333 44120.493 30000 253.7825 -17976.974 0 -17845.791 -1953.9444 44214.779 Loop time of 19.2919 on 1 procs for 1000 steps with 4000 atoms Performance: 4.479 ns/day, 5.359 hours/ns, 51.835 timesteps/s 50.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.99 | 18.99 | 18.99 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083719 | 0.083719 | 0.083719 | 0.0 | 0.43 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.19899 | 0.19899 | 0.19899 | 0.0 | 1.03 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431617 ave 431617 max 431617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431617 Ave neighs/atom = 107.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.889232164628, Press = -0.896694690327651 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 253.7825 -17976.974 0 -17845.791 -1953.9444 44214.779 31000 254.59335 -17980.229 0 -17848.627 1062.3724 44131.496 Loop time of 17.1943 on 1 procs for 1000 steps with 4000 atoms Performance: 5.025 ns/day, 4.776 hours/ns, 58.159 timesteps/s 56.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.925 | 16.925 | 16.925 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032425 | 0.032425 | 0.032425 | 0.0 | 0.19 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15678 | 0.15678 | 0.15678 | 0.0 | 0.91 Other | | 0.08045 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431202 ave 431202 max 431202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431202 Ave neighs/atom = 107.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.889380570373, Press = -1.37399918617389 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 254.59335 -17980.229 0 -17848.627 1062.3724 44131.496 32000 247.84683 -17977.92 0 -17849.805 -570.53718 44176.168 Loop time of 13.1779 on 1 procs for 1000 steps with 4000 atoms Performance: 6.556 ns/day, 3.661 hours/ns, 75.885 timesteps/s 75.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.936 | 12.936 | 12.936 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037683 | 0.037683 | 0.037683 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18766 | 0.18766 | 0.18766 | 0.0 | 1.42 Other | | 0.01662 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431481 ave 431481 max 431481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431481 Ave neighs/atom = 107.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.893459462034, Press = -0.339739133409522 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 247.84683 -17977.92 0 -17849.805 -570.53718 44176.168 33000 250.81745 -17976.843 0 -17847.192 1119.4876 44137.747 Loop time of 9.72288 on 1 procs for 1000 steps with 4000 atoms Performance: 8.886 ns/day, 2.701 hours/ns, 102.850 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 | 9.5746 | 9.5746 | 9.5746 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028401 | 0.028401 | 0.028401 | 0.0 | 0.29 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.10398 | 0.10398 | 0.10398 | 0.0 | 1.07 Other | | 0.01593 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431230 ave 431230 max 431230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431230 Ave neighs/atom = 107.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.936119694867, Press = -1.143447517118 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 250.81745 -17976.843 0 -17847.192 1119.4876 44137.747 34000 258.17423 -17977.717 0 -17844.264 -1184.7422 44195.131 Loop time of 8.71228 on 1 procs for 1000 steps with 4000 atoms Performance: 9.917 ns/day, 2.420 hours/ns, 114.781 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 | 8.5748 | 8.5748 | 8.5748 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025644 | 0.025644 | 0.025644 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.096279 | 0.096279 | 0.096279 | 0.0 | 1.11 Other | | 0.01558 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431611 ave 431611 max 431611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431611 Ave neighs/atom = 107.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.974424658818, Press = -0.726677706859683 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 258.17423 -17977.717 0 -17844.264 -1184.7422 44195.131 35000 253.48554 -17977.693 0 -17846.664 1066.3617 44137.213 Loop time of 8.72074 on 1 procs for 1000 steps with 4000 atoms Performance: 9.907 ns/day, 2.422 hours/ns, 114.669 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 | 8.5829 | 8.5829 | 8.5829 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025706 | 0.025706 | 0.025706 | 0.0 | 0.29 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.096718 | 0.096718 | 0.096718 | 0.0 | 1.11 Other | | 0.01541 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431312 ave 431312 max 431312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431312 Ave neighs/atom = 107.828 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.038743704133, Press = -1.5114307936982 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 253.48554 -17977.693 0 -17846.664 1066.3617 44137.213 36000 256.21231 -17976.201 0 -17843.762 -2218.8564 44224.793 Loop time of 8.53768 on 1 procs for 1000 steps with 4000 atoms Performance: 10.120 ns/day, 2.372 hours/ns, 117.128 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 | 8.4054 | 8.4054 | 8.4054 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024058 | 0.024058 | 0.024058 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.09317 | 0.09317 | 0.09317 | 0.0 | 1.09 Other | | 0.015 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431533 ave 431533 max 431533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431533 Ave neighs/atom = 107.883 Neighbor list builds = 0 Dangerous builds = 0 44165.4667211858 ALL DONE Total wall time: 0:11:56