LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 2.85532 2.85532 2.85532 Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -8244.8702 0 -8179.4585 3001.2771 23279.115 1000 233.39265 -8170.9252 0 -8110.6186 -1144.0503 23360.916 Loop time of 5.82964 on 1 procs for 1000 steps with 2000 atoms Performance: 14.821 ns/day, 1.619 hours/ns, 171.537 timesteps/s 69.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6781 | 5.6781 | 5.6781 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056968 | 0.056968 | 0.056968 | 0.0 | 0.98 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.084723 | 0.084723 | 0.084723 | 0.0 | 1.45 Other | | 0.009846 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171673 ave 171673 max 171673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171673 Ave neighs/atom = 85.8365 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) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 233.39265 -8170.9252 0 -8110.6186 -1144.0503 23360.916 2000 266.01922 -8178.8924 0 -8110.1555 1476.3582 23315.326 Loop time of 8.03237 on 1 procs for 1000 steps with 2000 atoms Performance: 10.756 ns/day, 2.231 hours/ns, 124.496 timesteps/s 60.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8764 | 7.8764 | 7.8764 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037016 | 0.037016 | 0.037016 | 0.0 | 0.46 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.10854 | 0.10854 | 0.10854 | 0.0 | 1.35 Other | | 0.01039 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176226 ave 176226 max 176226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176226 Ave neighs/atom = 88.113 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) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 266.01922 -8178.8924 0 -8110.1555 1476.3582 23315.326 3000 241.88306 -8173.7527 0 -8111.2523 -3096.8929 23391.26 Loop time of 6.6016 on 1 procs for 1000 steps with 2000 atoms Performance: 13.088 ns/day, 1.834 hours/ns, 151.478 timesteps/s 68.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.57 | 6.57 | 6.57 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020918 | 0.020918 | 0.020918 | 0.0 | 0.31 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.10354 | 0.10354 | 0.10354 | 0.0 | 1.54 Other | | 0.01033 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176720 ave 176720 max 176720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176720 Ave neighs/atom = 88.36 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) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 298.23366 -8155.712 0 -8078.6511 -691.78588 23384.821 4000 307.87446 -8156.9834 0 -8077.4314 -404.23246 23388.054 Loop time of 10.1067 on 1 procs for 1000 steps with 2000 atoms Performance: 8.549 ns/day, 2.807 hours/ns, 98.944 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 | 9.9082 | 9.9082 | 9.9082 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034626 | 0.034626 | 0.034626 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12201 | 0.12201 | 0.12201 | 0.0 | 1.21 Other | | 0.04186 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176525 ave 176525 max 176525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176525 Ave neighs/atom = 88.2625 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) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 307.87446 -8156.9834 0 -8077.4314 -404.23246 23388.054 5000 321.58739 -8162.1905 0 -8079.0952 2795.2399 23332.531 Loop time of 9.57389 on 1 procs for 1000 steps with 2000 atoms Performance: 9.025 ns/day, 2.659 hours/ns, 104.451 timesteps/s 54.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3641 | 9.3641 | 9.3641 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034734 | 0.034734 | 0.034734 | 0.0 | 0.36 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13271 | 0.13271 | 0.13271 | 0.0 | 1.39 Other | | 0.04233 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176406 ave 176406 max 176406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176406 Ave neighs/atom = 88.203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.476056667108, Press = -802.624469653331 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 321.58739 -8162.1905 0 -8079.0952 2795.2399 23332.531 6000 307.60131 -8156.3919 0 -8076.9105 121.35804 23370.598 Loop time of 10.1979 on 1 procs for 1000 steps with 2000 atoms Performance: 8.472 ns/day, 2.833 hours/ns, 98.060 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.017 | 10.017 | 10.017 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035049 | 0.035049 | 0.035049 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.11523 | 0.11523 | 0.11523 | 0.0 | 1.13 Other | | 0.03019 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176513 ave 176513 max 176513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176513 Ave neighs/atom = 88.2565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.224659370631, Press = -123.327698601993 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 307.60131 -8156.3919 0 -8076.9105 121.35804 23370.598 7000 305.48409 -8164.0499 0 -8085.1156 -945.03059 23380.163 Loop time of 10.4679 on 1 procs for 1000 steps with 2000 atoms Performance: 8.254 ns/day, 2.908 hours/ns, 95.530 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.245 | 10.245 | 10.245 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022711 | 0.022711 | 0.022711 | 0.0 | 0.22 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.17732 | 0.17732 | 0.17732 | 0.0 | 1.69 Other | | 0.02297 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176733 ave 176733 max 176733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176733 Ave neighs/atom = 88.3665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.389610969558, Press = -10.9314644874686 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 305.48409 -8164.0499 0 -8085.1156 -945.03059 23380.163 8000 319.71599 -8159.8421 0 -8077.2304 1151.2131 23350.634 Loop time of 10.3764 on 1 procs for 1000 steps with 2000 atoms Performance: 8.327 ns/day, 2.882 hours/ns, 96.373 timesteps/s 50.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.164 | 10.164 | 10.164 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038452 | 0.038452 | 0.038452 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14761 | 0.14761 | 0.14761 | 0.0 | 1.42 Other | | 0.02643 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176058 ave 176058 max 176058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176058 Ave neighs/atom = 88.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.709627011829, Press = -28.1809402706732 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 319.71599 -8159.8421 0 -8077.2304 1151.2131 23350.634 9000 317.52274 -8160.2442 0 -8078.1992 -2137.0213 23406.841 Loop time of 10.3476 on 1 procs for 1000 steps with 2000 atoms Performance: 8.350 ns/day, 2.874 hours/ns, 96.640 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.072 | 10.072 | 10.072 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066789 | 0.066789 | 0.066789 | 0.0 | 0.65 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.19813 | 0.19813 | 0.19813 | 0.0 | 1.91 Other | | 0.01056 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176751 ave 176751 max 176751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176751 Ave neighs/atom = 88.3755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.883014168089, Press = -30.1196046705484 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 317.52274 -8160.2442 0 -8078.1992 -2137.0213 23406.841 10000 313.08364 -8159.4519 0 -8078.5539 -1156.5444 23392.703 Loop time of 10.1915 on 1 procs for 1000 steps with 2000 atoms Performance: 8.478 ns/day, 2.831 hours/ns, 98.121 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.016 | 10.016 | 10.016 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02231 | 0.02231 | 0.02231 | 0.0 | 0.22 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.1266 | 0.1266 | 0.1266 | 0.0 | 1.24 Other | | 0.02609 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176147 ave 176147 max 176147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176147 Ave neighs/atom = 88.0735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.250975659011, Press = -1.78236687395208 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 313.08364 -8159.4519 0 -8078.5539 -1156.5444 23392.703 11000 309.97806 -8159.3279 0 -8079.2323 1380.9741 23353.818 Loop time of 10.0643 on 1 procs for 1000 steps with 2000 atoms Performance: 8.585 ns/day, 2.796 hours/ns, 99.361 timesteps/s 50.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8169 | 9.8169 | 9.8169 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038252 | 0.038252 | 0.038252 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.19882 | 0.19882 | 0.19882 | 0.0 | 1.98 Other | | 0.0104 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176230 ave 176230 max 176230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176230 Ave neighs/atom = 88.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.562848092706, Press = -12.1725449876203 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 309.97806 -8159.3279 0 -8079.2323 1380.9741 23353.818 12000 315.95702 -8159.7803 0 -8078.1398 -2113.8368 23407.449 Loop time of 9.79789 on 1 procs for 1000 steps with 2000 atoms Performance: 8.818 ns/day, 2.722 hours/ns, 102.063 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 | 9.6216 | 9.6216 | 9.6216 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037961 | 0.037961 | 0.037961 | 0.0 | 0.39 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.1277 | 0.1277 | 0.1277 | 0.0 | 1.30 Other | | 0.01063 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176644 ave 176644 max 176644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176644 Ave neighs/atom = 88.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.61116959344, Press = -20.275081759484 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 315.95702 -8159.7803 0 -8078.1398 -2113.8368 23407.449 13000 316.00412 -8159.7771 0 -8078.1244 -2124.7955 23404.358 Loop time of 10.2042 on 1 procs for 1000 steps with 2000 atoms Performance: 8.467 ns/day, 2.835 hours/ns, 97.998 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9813 | 9.9813 | 9.9813 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053937 | 0.053937 | 0.053937 | 0.0 | 0.53 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.15828 | 0.15828 | 0.15828 | 0.0 | 1.55 Other | | 0.01071 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175861 ave 175861 max 175861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175861 Ave neighs/atom = 87.9305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.399011526832, Press = 0.433030233376521 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 316.00412 -8159.7771 0 -8078.1244 -2124.7955 23404.358 14000 306.65675 -8162.0895 0 -8082.8521 934.55402 23357.45 Loop time of 10.2514 on 1 procs for 1000 steps with 2000 atoms Performance: 8.428 ns/day, 2.848 hours/ns, 97.548 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.072 | 10.072 | 10.072 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049914 | 0.049914 | 0.049914 | 0.0 | 0.49 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.086697 | 0.086697 | 0.086697 | 0.0 | 0.85 Other | | 0.0426 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176152 ave 176152 max 176152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176152 Ave neighs/atom = 88.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.274563995024, Press = -4.99947889277995 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 306.65675 -8162.0895 0 -8082.8521 934.55402 23357.45 15000 316.54742 -8158.6798 0 -8076.8868 -354.42667 23381.008 Loop time of 9.31751 on 1 procs for 1000 steps with 2000 atoms Performance: 9.273 ns/day, 2.588 hours/ns, 107.325 timesteps/s 54.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1223 | 9.1223 | 9.1223 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038031 | 0.038031 | 0.038031 | 0.0 | 0.41 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.14658 | 0.14658 | 0.14658 | 0.0 | 1.57 Other | | 0.01059 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176373 ave 176373 max 176373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176373 Ave neighs/atom = 88.1865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.169589013905, Press = -6.60597336400044 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 316.54742 -8158.6798 0 -8076.8868 -354.42667 23381.008 16000 310.5952 -8161.6792 0 -8081.4242 -27.586444 23374.131 Loop time of 9.6971 on 1 procs for 1000 steps with 2000 atoms Performance: 8.910 ns/day, 2.694 hours/ns, 103.124 timesteps/s 53.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5151 | 9.5151 | 9.5151 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049898 | 0.049898 | 0.049898 | 0.0 | 0.51 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.10214 | 0.10214 | 0.10214 | 0.0 | 1.05 Other | | 0.02996 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176382 ave 176382 max 176382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176382 Ave neighs/atom = 88.191 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.053628614366, Press = -0.430281590673973 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 310.5952 -8161.6792 0 -8081.4242 -27.586444 23374.131 17000 310.33825 -8159.1671 0 -8078.9785 5745.7213 23293.271 Loop time of 6.72671 on 1 procs for 1000 steps with 2000 atoms Performance: 12.844 ns/day, 1.869 hours/ns, 148.661 timesteps/s 68.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5759 | 6.5759 | 6.5759 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061429 | 0.061429 | 0.061429 | 0.0 | 0.91 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.079607 | 0.079607 | 0.079607 | 0.0 | 1.18 Other | | 0.009776 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176275 ave 176275 max 176275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176275 Ave neighs/atom = 88.1375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.170401796013, Press = -1.07992230852661 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 310.33825 -8159.1671 0 -8078.9785 5745.7213 23293.271 18000 314.84548 -8157.523 0 -8076.1698 -1001.1792 23393.418 Loop time of 5.03138 on 1 procs for 1000 steps with 2000 atoms Performance: 17.172 ns/day, 1.398 hours/ns, 198.753 timesteps/s 85.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9262 | 4.9262 | 4.9262 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019362 | 0.019362 | 0.019362 | 0.0 | 0.38 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.076082 | 0.076082 | 0.076082 | 0.0 | 1.51 Other | | 0.009687 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176932 ave 176932 max 176932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176932 Ave neighs/atom = 88.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.271418206861, Press = -12.8130486987725 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 314.84548 -8157.523 0 -8076.1698 -1001.1792 23393.418 19000 315.52518 -8158.5172 0 -8076.9883 -1371.0241 23398.562 Loop time of 6.22266 on 1 procs for 1000 steps with 2000 atoms Performance: 13.885 ns/day, 1.729 hours/ns, 160.703 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 | 6.0597 | 6.0597 | 6.0597 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019759 | 0.019759 | 0.019759 | 0.0 | 0.32 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12118 | 0.12118 | 0.12118 | 0.0 | 1.95 Other | | 0.02197 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176439 ave 176439 max 176439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176439 Ave neighs/atom = 88.2195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.60714078308, Press = -0.943691073180661 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 315.52518 -8158.5172 0 -8076.9883 -1371.0241 23398.562 20000 307.16663 -8159.4614 0 -8080.0923 1495.1926 23350.479 Loop time of 6.02282 on 1 procs for 1000 steps with 2000 atoms Performance: 14.345 ns/day, 1.673 hours/ns, 166.035 timesteps/s 71.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8861 | 5.8861 | 5.8861 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037469 | 0.037469 | 0.037469 | 0.0 | 0.62 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.089741 | 0.089741 | 0.089741 | 0.0 | 1.49 Other | | 0.009516 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176136 ave 176136 max 176136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176136 Ave neighs/atom = 88.068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.672629181742, Press = -0.773109266136862 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 307.16663 -8159.4614 0 -8080.0923 1495.1926 23350.479 21000 303.80636 -8156.2683 0 -8077.7674 828.75533 23367.991 Loop time of 5.89382 on 1 procs for 1000 steps with 2000 atoms Performance: 14.659 ns/day, 1.637 hours/ns, 169.669 timesteps/s 72.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7712 | 5.7712 | 5.7712 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018825 | 0.018825 | 0.018825 | 0.0 | 0.32 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.094141 | 0.094141 | 0.094141 | 0.0 | 1.60 Other | | 0.009684 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176594 ave 176594 max 176594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176594 Ave neighs/atom = 88.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.56030611525, Press = -3.83948212152312 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 303.80636 -8156.2683 0 -8077.7674 828.75533 23367.991 22000 307.53213 -8161.6645 0 -8082.2009 -1281.5986 23387.993 Loop time of 7.51621 on 1 procs for 1000 steps with 2000 atoms Performance: 11.495 ns/day, 2.088 hours/ns, 133.046 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 | 7.3447 | 7.3447 | 7.3447 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019165 | 0.019165 | 0.019165 | 0.0 | 0.25 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12634 | 0.12634 | 0.12634 | 0.0 | 1.68 Other | | 0.02604 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176663 ave 176663 max 176663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176663 Ave neighs/atom = 88.3315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.537163826855, Press = -5.18377950603936 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 307.53213 -8161.6645 0 -8082.2009 -1281.5986 23387.993 23000 314.45135 -8157.0767 0 -8075.8253 -556.59244 23387.492 Loop time of 7.74836 on 1 procs for 1000 steps with 2000 atoms Performance: 11.151 ns/day, 2.152 hours/ns, 129.060 timesteps/s 62.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6012 | 7.6012 | 7.6012 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033734 | 0.033734 | 0.033734 | 0.0 | 0.44 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.10324 | 0.10324 | 0.10324 | 0.0 | 1.33 Other | | 0.0102 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176198 ave 176198 max 176198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176198 Ave neighs/atom = 88.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.460859034879, Press = 0.332099052528807 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 314.45135 -8157.0767 0 -8075.8253 -556.59244 23387.492 24000 316.72032 -8160.67 0 -8078.8323 3685.9313 23320.915 Loop time of 7.28779 on 1 procs for 1000 steps with 2000 atoms Performance: 11.855 ns/day, 2.024 hours/ns, 137.216 timesteps/s 63.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1197 | 7.1197 | 7.1197 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048765 | 0.048765 | 0.048765 | 0.0 | 0.67 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.10963 | 0.10963 | 0.10963 | 0.0 | 1.50 Other | | 0.009721 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176445 ave 176445 max 176445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176445 Ave neighs/atom = 88.2225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.523154863027, Press = -2.92063542400741 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 316.72032 -8160.67 0 -8078.8323 3685.9313 23320.915 25000 312.94581 -8155.5945 0 -8074.7321 -863.83539 23392.137 Loop time of 5.68467 on 1 procs for 1000 steps with 2000 atoms Performance: 15.199 ns/day, 1.579 hours/ns, 175.912 timesteps/s 81.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5611 | 5.5611 | 5.5611 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028603 | 0.028603 | 0.028603 | 0.0 | 0.50 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085014 | 0.085014 | 0.085014 | 0.0 | 1.50 Other | | 0.009942 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176711 ave 176711 max 176711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176711 Ave neighs/atom = 88.3555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.565968627579, Press = -6.34588470601001 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 312.94581 -8155.5945 0 -8074.7321 -863.83539 23392.137 26000 314.47932 -8159.855 0 -8078.5964 -596.42219 23387.028 Loop time of 6.29424 on 1 procs for 1000 steps with 2000 atoms Performance: 13.727 ns/day, 1.748 hours/ns, 158.875 timesteps/s 70.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1724 | 6.1724 | 6.1724 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019462 | 0.019462 | 0.019462 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.076252 | 0.076252 | 0.076252 | 0.0 | 1.21 Other | | 0.02608 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176643 ave 176643 max 176643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176643 Ave neighs/atom = 88.3215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.749352134129, Press = -0.218487649056003 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 314.47932 -8159.855 0 -8078.5964 -596.42219 23387.028 27000 313.73456 -8158.8188 0 -8077.7526 698.76717 23367.157 Loop time of 8.2016 on 1 procs for 1000 steps with 2000 atoms Performance: 10.535 ns/day, 2.278 hours/ns, 121.927 timesteps/s 58.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0347 | 8.0347 | 8.0347 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08018 | 0.08018 | 0.08018 | 0.0 | 0.98 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.07658 | 0.07658 | 0.07658 | 0.0 | 0.93 Other | | 0.01016 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176220 ave 176220 max 176220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176220 Ave neighs/atom = 88.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.770692744475, Press = -3.12684067021891 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 313.73456 -8158.8188 0 -8077.7526 698.76717 23367.157 28000 312.02574 -8157.4043 0 -8076.7797 -38.783853 23381.231 Loop time of 6.25127 on 1 procs for 1000 steps with 2000 atoms Performance: 13.821 ns/day, 1.736 hours/ns, 159.968 timesteps/s 73.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1251 | 6.1251 | 6.1251 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029971 | 0.029971 | 0.029971 | 0.0 | 0.48 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.085952 | 0.085952 | 0.085952 | 0.0 | 1.37 Other | | 0.01024 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176609 ave 176609 max 176609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176609 Ave neighs/atom = 88.3045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.910436403752, Press = -2.27157309848553 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 312.02574 -8157.4043 0 -8076.7797 -38.783853 23381.231 29000 314.83509 -8160.942 0 -8079.5914 2193.1521 23338.44 Loop time of 6.23386 on 1 procs for 1000 steps with 2000 atoms Performance: 13.860 ns/day, 1.732 hours/ns, 160.414 timesteps/s 75.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0903 | 6.0903 | 6.0903 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061333 | 0.061333 | 0.061333 | 0.0 | 0.98 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.072152 | 0.072152 | 0.072152 | 0.0 | 1.16 Other | | 0.01006 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176652 ave 176652 max 176652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176652 Ave neighs/atom = 88.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.898522987162, Press = -0.293913716215208 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 314.83509 -8160.942 0 -8079.5914 2193.1521 23338.44 30000 308.04681 -8158.8671 0 -8079.2706 224.37941 23371.572 Loop time of 6.41501 on 1 procs for 1000 steps with 2000 atoms Performance: 13.468 ns/day, 1.782 hours/ns, 155.884 timesteps/s 69.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3008 | 6.3008 | 6.3008 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019412 | 0.019412 | 0.019412 | 0.0 | 0.30 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.073467 | 0.073467 | 0.073467 | 0.0 | 1.15 Other | | 0.02129 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176716 ave 176716 max 176716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176716 Ave neighs/atom = 88.358 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.889054939351, Press = -7.219750865463 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 308.04681 -8158.8671 0 -8079.2706 224.37941 23371.572 31000 312.28361 -8160.3453 0 -8079.654 -2806.9019 23415.96 Loop time of 6.96297 on 1 procs for 1000 steps with 2000 atoms Performance: 12.408 ns/day, 1.934 hours/ns, 143.617 timesteps/s 62.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8441 | 6.8441 | 6.8441 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019018 | 0.019018 | 0.019018 | 0.0 | 0.27 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.090442 | 0.090442 | 0.090442 | 0.0 | 1.30 Other | | 0.009368 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176594 ave 176594 max 176594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176594 Ave neighs/atom = 88.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.7635475405, Press = -0.894231000981147 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 312.28361 -8160.3453 0 -8079.654 -2806.9019 23415.96 32000 308.42926 -8158.7599 0 -8079.0646 449.54312 23367.989 Loop time of 5.52285 on 1 procs for 1000 steps with 2000 atoms Performance: 15.644 ns/day, 1.534 hours/ns, 181.066 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 | 5.4074 | 5.4074 | 5.4074 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019403 | 0.019403 | 0.019403 | 0.0 | 0.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.086291 | 0.086291 | 0.086291 | 0.0 | 1.56 Other | | 0.009727 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176150 ave 176150 max 176150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176150 Ave neighs/atom = 88.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.728746596835, Press = -1.17236441201217 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 308.42926 -8158.7599 0 -8079.0646 449.54312 23367.989 33000 317.90699 -8159.3133 0 -8077.169 88.919766 23371 Loop time of 5.75318 on 1 procs for 1000 steps with 2000 atoms Performance: 15.018 ns/day, 1.598 hours/ns, 173.817 timesteps/s 76.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6642 | 5.6642 | 5.6642 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019167 | 0.019167 | 0.019167 | 0.0 | 0.33 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.060139 | 0.060139 | 0.060139 | 0.0 | 1.05 Other | | 0.009615 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176505 ave 176505 max 176505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176505 Ave neighs/atom = 88.2525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.6281878653, Press = -3.70484520780614 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 317.90699 -8159.3133 0 -8077.169 88.919766 23371 34000 303.27816 -8159.0217 0 -8080.6573 -1523.8901 23396.43 Loop time of 6.54961 on 1 procs for 1000 steps with 2000 atoms Performance: 13.192 ns/day, 1.819 hours/ns, 152.681 timesteps/s 75.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4334 | 6.4334 | 6.4334 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021474 | 0.021474 | 0.021474 | 0.0 | 0.33 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.084338 | 0.084338 | 0.084338 | 0.0 | 1.29 Other | | 0.01037 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176614 ave 176614 max 176614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176614 Ave neighs/atom = 88.307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.625726280942, Press = -1.11098735253652 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 303.27816 -8159.0217 0 -8080.6573 -1523.8901 23396.43 35000 318.66906 -8156.7727 0 -8074.4315 1171.9135 23364.533 Loop time of 6.58839 on 1 procs for 1000 steps with 2000 atoms Performance: 13.114 ns/day, 1.830 hours/ns, 151.782 timesteps/s 71.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4936 | 6.4936 | 6.4936 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020404 | 0.020404 | 0.020404 | 0.0 | 0.31 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.064323 | 0.064323 | 0.064323 | 0.0 | 0.98 Other | | 0.01002 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176261 ave 176261 max 176261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176261 Ave neighs/atom = 88.1305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.723879740672, Press = 1.53594773043323 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 318.66906 -8156.7727 0 -8074.4315 1171.9135 23364.533 36000 322.45596 -8161.7848 0 -8078.465 2086.5422 23344.669 Loop time of 5.83576 on 1 procs for 1000 steps with 2000 atoms Performance: 14.805 ns/day, 1.621 hours/ns, 171.357 timesteps/s 81.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7344 | 5.7344 | 5.7344 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020801 | 0.020801 | 0.020801 | 0.0 | 0.36 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.070437 | 0.070437 | 0.070437 | 0.0 | 1.21 Other | | 0.0101 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176776 ave 176776 max 176776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176776 Ave neighs/atom = 88.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.779021300621, Press = -4.50050496372735 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 322.45596 -8161.7848 0 -8078.465 2086.5422 23344.669 37000 320.5909 -8155.4147 0 -8072.5769 -1990.947 23412.798 Loop time of 6.64385 on 1 procs for 1000 steps with 2000 atoms Performance: 13.005 ns/day, 1.846 hours/ns, 150.515 timesteps/s 73.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.524 | 6.524 | 6.524 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022363 | 0.022363 | 0.022363 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.087431 | 0.087431 | 0.087431 | 0.0 | 1.32 Other | | 0.01009 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176635 ave 176635 max 176635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176635 Ave neighs/atom = 88.3175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.88513014556, Press = -2.34661741228289 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 320.5909 -8155.4147 0 -8072.5769 -1990.947 23412.798 38000 308.68547 -8158.4245 0 -8078.663 536.70125 23368.839 Loop time of 5.56317 on 1 procs for 1000 steps with 2000 atoms Performance: 15.531 ns/day, 1.545 hours/ns, 179.754 timesteps/s 78.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4753 | 5.4753 | 5.4753 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019179 | 0.019179 | 0.019179 | 0.0 | 0.34 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.059401 | 0.059401 | 0.059401 | 0.0 | 1.07 Other | | 0.009304 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176482 ave 176482 max 176482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176482 Ave neighs/atom = 88.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.913984800618, Press = -0.0742124400977072 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 308.68547 -8158.4245 0 -8078.663 536.70125 23368.839 39000 307.8558 -8157.4035 0 -8077.8563 595.34791 23370.775 Loop time of 7.55188 on 1 procs for 1000 steps with 2000 atoms Performance: 11.441 ns/day, 2.098 hours/ns, 132.417 timesteps/s 61.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4352 | 7.4352 | 7.4352 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019969 | 0.019969 | 0.019969 | 0.0 | 0.26 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.087032 | 0.087032 | 0.087032 | 0.0 | 1.15 Other | | 0.009631 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176487 ave 176487 max 176487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176487 Ave neighs/atom = 88.2435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.986105163162, Press = -1.74135113522804 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 307.8558 -8157.4035 0 -8077.8563 595.34791 23370.775 40000 319.5549 -8159.9155 0 -8077.3454 -1886.9935 23403.818 Loop time of 6.19037 on 1 procs for 1000 steps with 2000 atoms Performance: 13.957 ns/day, 1.720 hours/ns, 161.541 timesteps/s 71.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0528 | 6.0528 | 6.0528 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019391 | 0.019391 | 0.019391 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.10868 | 0.10868 | 0.10868 | 0.0 | 1.76 Other | | 0.00953 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176539 ave 176539 max 176539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176539 Ave neighs/atom = 88.2695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.029478159072, Press = -1.97148405925075 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 319.5549 -8159.9155 0 -8077.3454 -1886.9935 23403.818 41000 308.29059 -8157.4112 0 -8077.7516 376.20892 23374.169 Loop time of 6.64052 on 1 procs for 1000 steps with 2000 atoms Performance: 13.011 ns/day, 1.845 hours/ns, 150.591 timesteps/s 68.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4819 | 6.4819 | 6.4819 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019738 | 0.019738 | 0.019738 | 0.0 | 0.30 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.1129 | 0.1129 | 0.1129 | 0.0 | 1.70 Other | | 0.02593 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176172 ave 176172 max 176172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176172 Ave neighs/atom = 88.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.100888238921, Press = -0.449681605947753 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 308.29059 -8157.4112 0 -8077.7516 376.20892 23374.169 42000 316.12594 -8159.9813 0 -8078.2972 913.78062 23366.033 Loop time of 5.69925 on 1 procs for 1000 steps with 2000 atoms Performance: 15.160 ns/day, 1.583 hours/ns, 175.462 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 | 5.5964 | 5.5964 | 5.5964 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019564 | 0.019564 | 0.019564 | 0.0 | 0.34 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.073588 | 0.073588 | 0.073588 | 0.0 | 1.29 Other | | 0.009655 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176454 ave 176454 max 176454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176454 Ave neighs/atom = 88.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.078990340681, Press = -2.11094118324762 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 316.12594 -8159.9813 0 -8078.2972 913.78062 23366.033 43000 313.38729 -8157.014 0 -8076.0375 -1101.716 23398.06 Loop time of 5.292 on 1 procs for 1000 steps with 2000 atoms Performance: 16.327 ns/day, 1.470 hours/ns, 188.964 timesteps/s 81.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1722 | 5.1722 | 5.1722 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047414 | 0.047414 | 0.047414 | 0.0 | 0.90 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.062779 | 0.062779 | 0.062779 | 0.0 | 1.19 Other | | 0.009636 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176587 ave 176587 max 176587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176587 Ave neighs/atom = 88.2935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.076368772449, Press = -2.2729126088875 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 313.38729 -8157.014 0 -8076.0375 -1101.716 23398.06 44000 314.72164 -8159.7581 0 -8078.4369 -588.0545 23386.316 Loop time of 6.06748 on 1 procs for 1000 steps with 2000 atoms Performance: 14.240 ns/day, 1.685 hours/ns, 164.813 timesteps/s 71.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9391 | 5.9391 | 5.9391 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031381 | 0.031381 | 0.031381 | 0.0 | 0.52 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.083392 | 0.083392 | 0.083392 | 0.0 | 1.37 Other | | 0.01364 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176358 ave 176358 max 176358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176358 Ave neighs/atom = 88.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.089434947406, Press = 0.657251400300089 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 314.72164 -8159.7581 0 -8078.4369 -588.0545 23386.316 45000 312.81154 -8156.9314 0 -8076.1037 2095.8241 23350.141 Loop time of 6.05698 on 1 procs for 1000 steps with 2000 atoms Performance: 14.265 ns/day, 1.682 hours/ns, 165.099 timesteps/s 74.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9516 | 5.9516 | 5.9516 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019928 | 0.019928 | 0.019928 | 0.0 | 0.33 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.075567 | 0.075567 | 0.075567 | 0.0 | 1.25 Other | | 0.009842 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176369 ave 176369 max 176369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176369 Ave neighs/atom = 88.1845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.088638830569, Press = -0.731090115094942 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 312.81154 -8156.9314 0 -8076.1037 2095.8241 23350.141 46000 318.9358 -8161.8575 0 -8079.4473 -210.80647 23381.008 Loop time of 4.96747 on 1 procs for 1000 steps with 2000 atoms Performance: 17.393 ns/day, 1.380 hours/ns, 201.310 timesteps/s 87.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8645 | 4.8645 | 4.8645 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018943 | 0.018943 | 0.018943 | 0.0 | 0.38 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.074728 | 0.074728 | 0.074728 | 0.0 | 1.50 Other | | 0.009329 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176660 ave 176660 max 176660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176660 Ave neighs/atom = 88.33 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.079922959386, Press = -2.84352516450691 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 318.9358 -8161.8575 0 -8079.4473 -210.80647 23381.008 47000 315.01269 -8158.4629 0 -8077.0664 -3018.317 23423.11 Loop time of 5.54999 on 1 procs for 1000 steps with 2000 atoms Performance: 15.568 ns/day, 1.542 hours/ns, 180.181 timesteps/s 81.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4583 | 5.4583 | 5.4583 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019741 | 0.019741 | 0.019741 | 0.0 | 0.36 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.062026 | 0.062026 | 0.062026 | 0.0 | 1.12 Other | | 0.009919 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176372 ave 176372 max 176372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176372 Ave neighs/atom = 88.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.069479930687, Press = -0.494778968920375 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 315.01269 -8158.4629 0 -8077.0664 -3018.317 23423.11 48000 313.44976 -8159.824 0 -8078.8314 2323.4261 23338.629 Loop time of 6.40172 on 1 procs for 1000 steps with 2000 atoms Performance: 13.496 ns/day, 1.778 hours/ns, 156.208 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 | 6.279 | 6.279 | 6.279 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032934 | 0.032934 | 0.032934 | 0.0 | 0.51 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.079602 | 0.079602 | 0.079602 | 0.0 | 1.24 Other | | 0.01015 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176088 ave 176088 max 176088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176088 Ave neighs/atom = 88.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.108037033371, Press = 1.49044162001798 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 313.44976 -8159.824 0 -8078.8314 2323.4261 23338.629 49000 314.07992 -8159.6149 0 -8078.4594 1048.1216 23361.392 Loop time of 4.76929 on 1 procs for 1000 steps with 2000 atoms Performance: 18.116 ns/day, 1.325 hours/ns, 209.675 timesteps/s 92.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6775 | 4.6775 | 4.6775 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020001 | 0.020001 | 0.020001 | 0.0 | 0.42 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.061456 | 0.061456 | 0.061456 | 0.0 | 1.29 Other | | 0.01035 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176582 ave 176582 max 176582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176582 Ave neighs/atom = 88.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.09645304597, Press = -2.2067588169307 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 314.07992 -8159.6149 0 -8078.4594 1048.1216 23361.392 50000 309.23446 -8156.9091 0 -8077.0056 -2185.1405 23412.725 Loop time of 4.63958 on 1 procs for 1000 steps with 2000 atoms Performance: 18.622 ns/day, 1.289 hours/ns, 215.537 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 | 4.5344 | 4.5344 | 4.5344 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019144 | 0.019144 | 0.019144 | 0.0 | 0.41 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.075816 | 0.075816 | 0.075816 | 0.0 | 1.63 Other | | 0.01016 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176432 ave 176432 max 176432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176432 Ave neighs/atom = 88.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.125462550102, Press = -1.1807658519339 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 309.23446 -8156.9091 0 -8077.0056 -2185.1405 23412.725 51000 311.66708 -8158.8407 0 -8078.3087 866.87617 23364.091 Loop time of 4.8383 on 1 procs for 1000 steps with 2000 atoms Performance: 17.857 ns/day, 1.344 hours/ns, 206.684 timesteps/s 90.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7484 | 4.7484 | 4.7484 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019264 | 0.019264 | 0.019264 | 0.0 | 0.40 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.060493 | 0.060493 | 0.060493 | 0.0 | 1.25 Other | | 0.01009 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176173 ave 176173 max 176173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176173 Ave neighs/atom = 88.0865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.124016561743, Press = 0.856952327280344 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 311.66708 -8158.8407 0 -8078.3087 866.87617 23364.091 52000 318.34451 -8156.9398 0 -8074.6825 1844.0407 23349.951 Loop time of 4.4463 on 1 procs for 1000 steps with 2000 atoms Performance: 19.432 ns/day, 1.235 hours/ns, 224.906 timesteps/s 96.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3592 | 4.3592 | 4.3592 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018647 | 0.018647 | 0.018647 | 0.0 | 0.42 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.058602 | 0.058602 | 0.058602 | 0.0 | 1.32 Other | | 0.009861 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176654 ave 176654 max 176654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176654 Ave neighs/atom = 88.327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.192498858255, Press = -1.84014994080786 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 318.34451 -8156.9398 0 -8074.6825 1844.0407 23349.951 53000 315.16365 -8160.9608 0 -8079.5254 -925.22128 23388.226 Loop time of 4.38547 on 1 procs for 1000 steps with 2000 atoms Performance: 19.701 ns/day, 1.218 hours/ns, 228.026 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2962 | 4.2962 | 4.2962 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019197 | 0.019197 | 0.019197 | 0.0 | 0.44 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.060028 | 0.060028 | 0.060028 | 0.0 | 1.37 Other | | 0.01005 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176708 ave 176708 max 176708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176708 Ave neighs/atom = 88.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.209275889728, Press = -1.60987243117705 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 315.16365 -8160.9608 0 -8079.5254 -925.22128 23388.226 54000 318.31445 -8157.0498 0 -8074.8002 -729.89489 23391.476 Loop time of 4.8536 on 1 procs for 1000 steps with 2000 atoms Performance: 17.801 ns/day, 1.348 hours/ns, 206.033 timesteps/s 96.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7568 | 4.7568 | 4.7568 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020787 | 0.020787 | 0.020787 | 0.0 | 0.43 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.06558 | 0.06558 | 0.06558 | 0.0 | 1.35 Other | | 0.01046 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176242 ave 176242 max 176242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176242 Ave neighs/atom = 88.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.252323530829, Press = 0.285240950107469 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 318.31445 -8157.0498 0 -8074.8002 -729.89489 23391.476 55000 313.98971 -8160.1258 0 -8078.9937 2743.9129 23335.131 Loop time of 5.16317 on 1 procs for 1000 steps with 2000 atoms Performance: 16.734 ns/day, 1.434 hours/ns, 193.680 timesteps/s 89.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0522 | 5.0522 | 5.0522 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020279 | 0.020279 | 0.020279 | 0.0 | 0.39 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.06431 | 0.06431 | 0.06431 | 0.0 | 1.25 Other | | 0.02633 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176416 ave 176416 max 176416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176416 Ave neighs/atom = 88.208 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.293430694934, Press = -1.17086466046573 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 313.98971 -8160.1258 0 -8078.9937 2743.9129 23335.131 56000 316.06291 -8156.371 0 -8074.7032 -1579.4238 23407.462 Loop time of 5.14586 on 1 procs for 1000 steps with 2000 atoms Performance: 16.790 ns/day, 1.429 hours/ns, 194.331 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 | 5.0476 | 5.0476 | 5.0476 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019352 | 0.019352 | 0.019352 | 0.0 | 0.38 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.068518 | 0.068518 | 0.068518 | 0.0 | 1.33 Other | | 0.01037 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176665 ave 176665 max 176665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176665 Ave neighs/atom = 88.3325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.335858054135, Press = -2.03564174731425 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 316.06291 -8156.371 0 -8074.7032 -1579.4238 23407.462 57000 309.21456 -8160.147 0 -8080.2487 -2688.9287 23415.596 Loop time of 4.42268 on 1 procs for 1000 steps with 2000 atoms Performance: 19.536 ns/day, 1.229 hours/ns, 226.107 timesteps/s 96.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3373 | 4.3373 | 4.3373 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018432 | 0.018432 | 0.018432 | 0.0 | 0.42 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.057721 | 0.057721 | 0.057721 | 0.0 | 1.31 Other | | 0.009171 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176214 ave 176214 max 176214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176214 Ave neighs/atom = 88.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.361259836929, Press = 1.17980560384465 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 309.21456 -8160.147 0 -8080.2487 -2688.9287 23415.596 58000 317.80732 -8158.7451 0 -8076.6265 2472.1701 23344.405 Loop time of 4.49678 on 1 procs for 1000 steps with 2000 atoms Performance: 19.214 ns/day, 1.249 hours/ns, 222.381 timesteps/s 96.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4041 | 4.4041 | 4.4041 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019083 | 0.019083 | 0.019083 | 0.0 | 0.42 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.063555 | 0.063555 | 0.063555 | 0.0 | 1.41 Other | | 0.01008 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176077 ave 176077 max 176077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176077 Ave neighs/atom = 88.0385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.374686053657, Press = -0.151951273287081 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 317.80732 -8158.7451 0 -8076.6265 2472.1701 23344.405 59000 326.50926 -8161.1817 0 -8076.8146 193.70984 23371.119 Loop time of 6.71394 on 1 procs for 1000 steps with 2000 atoms Performance: 12.869 ns/day, 1.865 hours/ns, 148.944 timesteps/s 70.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5633 | 6.5633 | 6.5633 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036868 | 0.036868 | 0.036868 | 0.0 | 0.55 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.094753 | 0.094753 | 0.094753 | 0.0 | 1.41 Other | | 0.01897 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176815 ave 176815 max 176815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176815 Ave neighs/atom = 88.4075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.369110068417, Press = -1.8615658942413 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 326.50926 -8161.1817 0 -8076.8146 193.70984 23371.119 60000 308.72755 -8158.7194 0 -8078.9469 -1136.0352 23395.407 Loop time of 7.61215 on 1 procs for 1000 steps with 2000 atoms Performance: 11.350 ns/day, 2.114 hours/ns, 131.369 timesteps/s 60.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4847 | 7.4847 | 7.4847 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02039 | 0.02039 | 0.02039 | 0.0 | 0.27 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.097148 | 0.097148 | 0.097148 | 0.0 | 1.28 Other | | 0.009883 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176421 ave 176421 max 176421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176421 Ave neighs/atom = 88.2105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.413002481405, Press = -0.628948168384976 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 308.72755 -8158.7194 0 -8078.9469 -1136.0352 23395.407 61000 314.29106 -8155.9097 0 -8074.6997 229.80206 23378.055 Loop time of 7.96294 on 1 procs for 1000 steps with 2000 atoms Performance: 10.850 ns/day, 2.212 hours/ns, 125.582 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 | 7.8144 | 7.8144 | 7.8144 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032633 | 0.032633 | 0.032633 | 0.0 | 0.41 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.090083 | 0.090083 | 0.090083 | 0.0 | 1.13 Other | | 0.02578 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176419 ave 176419 max 176419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176419 Ave neighs/atom = 88.2095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.437044568329, Press = 0.536803819102145 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 314.29106 -8155.9097 0 -8074.6997 229.80206 23378.055 62000 308.57127 -8159.4918 0 -8079.7597 3902.1017 23316.244 Loop time of 7.18273 on 1 procs for 1000 steps with 2000 atoms Performance: 12.029 ns/day, 1.995 hours/ns, 139.223 timesteps/s 63.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0902 | 7.0902 | 7.0902 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020217 | 0.020217 | 0.020217 | 0.0 | 0.28 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.06238 | 0.06238 | 0.06238 | 0.0 | 0.87 Other | | 0.009888 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176406 ave 176406 max 176406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176406 Ave neighs/atom = 88.203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.447058463137, Press = -1.62711239136248 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 308.57127 -8159.4918 0 -8079.7597 3902.1017 23316.244 63000 306.43837 -8155.8827 0 -8076.7018 -3112.3379 23425.7 Loop time of 6.23944 on 1 procs for 1000 steps with 2000 atoms Performance: 13.847 ns/day, 1.733 hours/ns, 160.271 timesteps/s 70.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0707 | 6.0707 | 6.0707 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034514 | 0.034514 | 0.034514 | 0.0 | 0.55 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.1153 | 0.1153 | 0.1153 | 0.0 | 1.85 Other | | 0.01892 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176902 ave 176902 max 176902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176902 Ave neighs/atom = 88.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.427517653164, Press = -2.08213869856366 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 306.43837 -8155.8827 0 -8076.7018 -3112.3379 23425.7 64000 318.26362 -8157.5064 0 -8075.2699 -1128.0605 23395.894 Loop time of 7.76119 on 1 procs for 1000 steps with 2000 atoms Performance: 11.132 ns/day, 2.156 hours/ns, 128.846 timesteps/s 57.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.658 | 7.658 | 7.658 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019778 | 0.019778 | 0.019778 | 0.0 | 0.25 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.073493 | 0.073493 | 0.073493 | 0.0 | 0.95 Other | | 0.009859 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176235 ave 176235 max 176235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176235 Ave neighs/atom = 88.1175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.418232823518, Press = 0.306826015586835 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 318.26362 -8157.5064 0 -8075.2699 -1128.0605 23395.894 65000 305.8873 -8161.7296 0 -8082.6911 2178.8313 23341.57 Loop time of 8.76154 on 1 procs for 1000 steps with 2000 atoms Performance: 9.861 ns/day, 2.434 hours/ns, 114.135 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6129 | 8.6129 | 8.6129 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019307 | 0.019307 | 0.019307 | 0.0 | 0.22 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11963 | 0.11963 | 0.11963 | 0.0 | 1.37 Other | | 0.009646 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176363 ave 176363 max 176363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176363 Ave neighs/atom = 88.1815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.40040105101, Press = -0.538024871174653 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 305.8873 -8161.7296 0 -8082.6911 2178.8313 23341.57 66000 329.37971 -8161.313 0 -8076.2042 -755.28778 23388.148 Loop time of 7.66163 on 1 procs for 1000 steps with 2000 atoms Performance: 11.277 ns/day, 2.128 hours/ns, 130.520 timesteps/s 61.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5379 | 7.5379 | 7.5379 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020877 | 0.020877 | 0.020877 | 0.0 | 0.27 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.076694 | 0.076694 | 0.076694 | 0.0 | 1.00 Other | | 0.02617 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176565 ave 176565 max 176565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176565 Ave neighs/atom = 88.2825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.378903349291, Press = -1.10078143491408 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 329.37971 -8161.313 0 -8076.2042 -755.28778 23388.148 67000 309.94616 -8159.3726 0 -8079.2853 -1726.9526 23404.993 Loop time of 8.13505 on 1 procs for 1000 steps with 2000 atoms Performance: 10.621 ns/day, 2.260 hours/ns, 122.925 timesteps/s 57.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9605 | 7.9605 | 7.9605 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049226 | 0.049226 | 0.049226 | 0.0 | 0.61 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11546 | 0.11546 | 0.11546 | 0.0 | 1.42 Other | | 0.009811 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176288 ave 176288 max 176288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176288 Ave neighs/atom = 88.144 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.36661384032, Press = 0.380935410781015 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 309.94616 -8159.3726 0 -8079.2853 -1726.9526 23404.993 68000 309.85327 -8157.2411 0 -8077.1778 3388.7782 23332.183 Loop time of 6.76043 on 1 procs for 1000 steps with 2000 atoms Performance: 12.780 ns/day, 1.878 hours/ns, 147.920 timesteps/s 63.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.598 | 6.598 | 6.598 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054517 | 0.054517 | 0.054517 | 0.0 | 0.81 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.098496 | 0.098496 | 0.098496 | 0.0 | 1.46 Other | | 0.009402 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176201 ave 176201 max 176201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176201 Ave neighs/atom = 88.1005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.353283142474, Press = 0.210683034858287 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 309.85327 -8157.2411 0 -8077.1778 3388.7782 23332.183 69000 318.51081 -8159.0894 0 -8076.7891 219.65764 23374.021 Loop time of 6.4083 on 1 procs for 1000 steps with 2000 atoms Performance: 13.483 ns/day, 1.780 hours/ns, 156.048 timesteps/s 67.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2954 | 6.2954 | 6.2954 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044023 | 0.044023 | 0.044023 | 0.0 | 0.69 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.058961 | 0.058961 | 0.058961 | 0.0 | 0.92 Other | | 0.009908 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176689 ave 176689 max 176689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176689 Ave neighs/atom = 88.3445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.39249479521, Press = -1.7138316926424 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 318.51081 -8159.0894 0 -8076.7891 219.65764 23374.021 70000 317.69488 -8158.6526 0 -8076.5631 -1063.621 23397.072 Loop time of 7.64031 on 1 procs for 1000 steps with 2000 atoms Performance: 11.308 ns/day, 2.122 hours/ns, 130.885 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 | 7.494 | 7.494 | 7.494 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019768 | 0.019768 | 0.019768 | 0.0 | 0.26 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11671 | 0.11671 | 0.11671 | 0.0 | 1.53 Other | | 0.00984 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176563 ave 176563 max 176563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176563 Ave neighs/atom = 88.2815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.401751003624, Press = -0.17665659948151 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 317.69488 -8158.6526 0 -8076.5631 -1063.621 23397.072 71000 312.48913 -8160.0207 0 -8079.2763 611.20466 23372.13 Loop time of 7.50224 on 1 procs for 1000 steps with 2000 atoms Performance: 11.517 ns/day, 2.084 hours/ns, 133.294 timesteps/s 59.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3486 | 7.3486 | 7.3486 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019776 | 0.019776 | 0.019776 | 0.0 | 0.26 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12408 | 0.12408 | 0.12408 | 0.0 | 1.65 Other | | 0.009727 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176241 ave 176241 max 176241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176241 Ave neighs/atom = 88.1205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.444246652656, Press = -0.449704427219401 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 312.48913 -8160.0207 0 -8079.2763 611.20466 23372.13 72000 313.02025 -8159.775 0 -8078.8933 662.86312 23366.716 Loop time of 7.56762 on 1 procs for 1000 steps with 2000 atoms Performance: 11.417 ns/day, 2.102 hours/ns, 132.142 timesteps/s 60.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4191 | 7.4191 | 7.4191 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032214 | 0.032214 | 0.032214 | 0.0 | 0.43 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.1064 | 0.1064 | 0.1064 | 0.0 | 1.41 Other | | 0.009877 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176440 ave 176440 max 176440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176440 Ave neighs/atom = 88.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.465334820935, Press = -0.176000700447977 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 313.02025 -8159.775 0 -8078.8933 662.86312 23366.716 73000 303.32781 -8158.6992 0 -8080.322 810.3241 23362.998 Loop time of 8.16665 on 1 procs for 1000 steps with 2000 atoms Performance: 10.580 ns/day, 2.269 hours/ns, 122.449 timesteps/s 55.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9538 | 7.9538 | 7.9538 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052211 | 0.052211 | 0.052211 | 0.0 | 0.64 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.15076 | 0.15076 | 0.15076 | 0.0 | 1.85 Other | | 0.009849 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176498 ave 176498 max 176498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176498 Ave neighs/atom = 88.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.479890301155, Press = -0.72840372923242 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 303.32781 -8158.6992 0 -8080.322 810.3241 23362.998 74000 323.32576 -8158.4921 0 -8074.9476 -1234.5496 23397.985 Loop time of 7.63792 on 1 procs for 1000 steps with 2000 atoms Performance: 11.312 ns/day, 2.122 hours/ns, 130.926 timesteps/s 60.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4548 | 7.4548 | 7.4548 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048816 | 0.048816 | 0.048816 | 0.0 | 0.64 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.12413 | 0.12413 | 0.12413 | 0.0 | 1.63 Other | | 0.01012 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176671 ave 176671 max 176671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176671 Ave neighs/atom = 88.3355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.479435238036, Press = -0.615958094734432 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 323.32576 -8158.4921 0 -8074.9476 -1234.5496 23397.985 75000 315.63307 -8159.7217 0 -8078.1649 1155.991 23357.355 Loop time of 6.04388 on 1 procs for 1000 steps with 2000 atoms Performance: 14.295 ns/day, 1.679 hours/ns, 165.457 timesteps/s 72.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9231 | 5.9231 | 5.9231 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019246 | 0.019246 | 0.019246 | 0.0 | 0.32 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.091676 | 0.091676 | 0.091676 | 0.0 | 1.52 Other | | 0.009843 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176288 ave 176288 max 176288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176288 Ave neighs/atom = 88.144 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.515310218313, Press = 0.583605871384965 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 315.63307 -8159.7217 0 -8078.1649 1155.991 23357.355 76000 316.47621 -8157.2394 0 -8075.4648 2972.8439 23338.689 Loop time of 6.65348 on 1 procs for 1000 steps with 2000 atoms Performance: 12.986 ns/day, 1.848 hours/ns, 150.297 timesteps/s 70.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5087 | 6.5087 | 6.5087 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020433 | 0.020433 | 0.020433 | 0.0 | 0.31 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11039 | 0.11039 | 0.11039 | 0.0 | 1.66 Other | | 0.01397 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176639 ave 176639 max 176639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176639 Ave neighs/atom = 88.3195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.518537592503, Press = -0.839239984931376 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 316.47621 -8157.2394 0 -8075.4648 2972.8439 23338.689 77000 311.64093 -8159.4679 0 -8078.9426 -1406.4513 23393.55 Loop time of 5.91566 on 1 procs for 1000 steps with 2000 atoms Performance: 14.605 ns/day, 1.643 hours/ns, 169.043 timesteps/s 82.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7969 | 5.7969 | 5.7969 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041797 | 0.041797 | 0.041797 | 0.0 | 0.71 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.066779 | 0.066779 | 0.066779 | 0.0 | 1.13 Other | | 0.01014 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176934 ave 176934 max 176934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176934 Ave neighs/atom = 88.467 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.547669160823, Press = -1.2737793655732 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 311.64093 -8159.4679 0 -8078.9426 -1406.4513 23393.55 78000 310.28162 -8156.612 0 -8076.438 175.17964 23379.287 Loop time of 6.75499 on 1 procs for 1000 steps with 2000 atoms Performance: 12.791 ns/day, 1.876 hours/ns, 148.039 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 | 6.6661 | 6.6661 | 6.6661 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019426 | 0.019426 | 0.019426 | 0.0 | 0.29 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.059947 | 0.059947 | 0.059947 | 0.0 | 0.89 Other | | 0.009522 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176316 ave 176316 max 176316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176316 Ave neighs/atom = 88.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.544358313418, Press = 0.0768956745495806 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 310.28162 -8156.612 0 -8076.438 175.17964 23379.287 79000 311.49278 -8161.7546 0 -8081.2677 550.72178 23360.99 Loop time of 7.35535 on 1 procs for 1000 steps with 2000 atoms Performance: 11.747 ns/day, 2.043 hours/ns, 135.955 timesteps/s 63.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2246 | 7.2246 | 7.2246 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03305 | 0.03305 | 0.03305 | 0.0 | 0.45 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.08799 | 0.08799 | 0.08799 | 0.0 | 1.20 Other | | 0.009649 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176426 ave 176426 max 176426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176426 Ave neighs/atom = 88.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.529470256248, Press = -0.299366307216755 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 311.49278 -8161.7546 0 -8081.2677 550.72178 23360.99 80000 314.77049 -8158.6634 0 -8077.3296 762.88856 23364.017 Loop time of 6.66868 on 1 procs for 1000 steps with 2000 atoms Performance: 12.956 ns/day, 1.852 hours/ns, 149.955 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 | 6.5488 | 6.5488 | 6.5488 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022186 | 0.022186 | 0.022186 | 0.0 | 0.33 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.083687 | 0.083687 | 0.083687 | 0.0 | 1.25 Other | | 0.014 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176481 ave 176481 max 176481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176481 Ave neighs/atom = 88.2405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.500348542056, Press = -0.884649614229808 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 314.77049 -8158.6634 0 -8077.3296 762.88856 23364.017 81000 305.34876 -8157.5731 0 -8078.6737 -1089.2925 23393.489 Loop time of 7.63898 on 1 procs for 1000 steps with 2000 atoms Performance: 11.310 ns/day, 2.122 hours/ns, 130.907 timesteps/s 62.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5019 | 7.5019 | 7.5019 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021057 | 0.021057 | 0.021057 | 0.0 | 0.28 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.10589 | 0.10589 | 0.10589 | 0.0 | 1.39 Other | | 0.01015 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176601 ave 176601 max 176601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176601 Ave neighs/atom = 88.3005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.480621249079, Press = -0.457446563972073 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 305.34876 -8157.5731 0 -8078.6737 -1089.2925 23393.489 82000 313.25591 -8159.1109 0 -8078.1684 1353.3674 23354.255 Loop time of 8.16775 on 1 procs for 1000 steps with 2000 atoms Performance: 10.578 ns/day, 2.269 hours/ns, 122.433 timesteps/s 57.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9811 | 7.9811 | 7.9811 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04959 | 0.04959 | 0.04959 | 0.0 | 0.61 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.12695 | 0.12695 | 0.12695 | 0.0 | 1.55 Other | | 0.01011 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176422 ave 176422 max 176422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176422 Ave neighs/atom = 88.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.469497837863, Press = 0.360899773607599 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 313.25591 -8159.1109 0 -8078.1684 1353.3674 23354.255 83000 307.58293 -8160.6759 0 -8081.1992 1133.5879 23353.835 Loop time of 6.68959 on 1 procs for 1000 steps with 2000 atoms Performance: 12.916 ns/day, 1.858 hours/ns, 149.486 timesteps/s 66.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5652 | 6.5652 | 6.5652 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034673 | 0.034673 | 0.034673 | 0.0 | 0.52 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.079921 | 0.079921 | 0.079921 | 0.0 | 1.19 Other | | 0.009779 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176686 ave 176686 max 176686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176686 Ave neighs/atom = 88.343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.465502589292, Press = -1.42945085535295 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 307.58293 -8160.6759 0 -8081.1992 1133.5879 23353.835 84000 315.92582 -8158.761 0 -8077.1286 -2732.9875 23417.576 Loop time of 6.30613 on 1 procs for 1000 steps with 2000 atoms Performance: 13.701 ns/day, 1.752 hours/ns, 158.576 timesteps/s 69.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1291 | 6.1291 | 6.1291 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019212 | 0.019212 | 0.019212 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.13559 | 0.13559 | 0.13559 | 0.0 | 2.15 Other | | 0.02223 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176628 ave 176628 max 176628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176628 Ave neighs/atom = 88.314 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.441235852008, Press = -0.192252691678053 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 315.92582 -8158.761 0 -8077.1286 -2732.9875 23417.576 85000 308.50273 -8163.7021 0 -8083.9878 1082.1119 23350.63 Loop time of 6.44141 on 1 procs for 1000 steps with 2000 atoms Performance: 13.413 ns/day, 1.789 hours/ns, 155.246 timesteps/s 69.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2916 | 6.2916 | 6.2916 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019587 | 0.019587 | 0.019587 | 0.0 | 0.30 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.12053 | 0.12053 | 0.12053 | 0.0 | 1.87 Other | | 0.00964 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176324 ave 176324 max 176324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176324 Ave neighs/atom = 88.162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.404782543844, Press = 0.177778166323294 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 308.50273 -8163.7021 0 -8083.9878 1082.1119 23350.63 86000 324.91265 -8160.2602 0 -8076.3057 1204.1366 23359.218 Loop time of 6.05632 on 1 procs for 1000 steps with 2000 atoms Performance: 14.266 ns/day, 1.682 hours/ns, 165.117 timesteps/s 73.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9513 | 5.9513 | 5.9513 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019587 | 0.019587 | 0.019587 | 0.0 | 0.32 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.075779 | 0.075779 | 0.075779 | 0.0 | 1.25 Other | | 0.009608 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176391 ave 176391 max 176391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176391 Ave neighs/atom = 88.1955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.389773627737, Press = -0.891363529617391 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 324.91265 -8160.2602 0 -8076.3057 1204.1366 23359.218 87000 310.74477 -8159.2941 0 -8079.0004 -833.32066 23388.129 Loop time of 7.80886 on 1 procs for 1000 steps with 2000 atoms Performance: 11.064 ns/day, 2.169 hours/ns, 128.060 timesteps/s 60.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6689 | 7.6689 | 7.6689 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033987 | 0.033987 | 0.033987 | 0.0 | 0.44 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.09591 | 0.09591 | 0.09591 | 0.0 | 1.23 Other | | 0.01005 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176647 ave 176647 max 176647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176647 Ave neighs/atom = 88.3235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.377755532331, Press = -0.499233732900131 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 310.74477 -8159.2941 0 -8079.0004 -833.32066 23388.129 88000 299.93718 -8159.8387 0 -8082.3376 -1080.3594 23388.436 Loop time of 6.83146 on 1 procs for 1000 steps with 2000 atoms Performance: 12.647 ns/day, 1.898 hours/ns, 146.382 timesteps/s 73.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6843 | 6.6843 | 6.6843 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037683 | 0.037683 | 0.037683 | 0.0 | 0.55 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.099293 | 0.099293 | 0.099293 | 0.0 | 1.45 Other | | 0.01017 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176309 ave 176309 max 176309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176309 Ave neighs/atom = 88.1545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.37003063596, Press = -0.355111127949968 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 299.93718 -8159.8387 0 -8082.3376 -1080.3594 23388.436 89000 316.47542 -8159.3042 0 -8077.5297 1450.1026 23355.249 Loop time of 6.99398 on 1 procs for 1000 steps with 2000 atoms Performance: 12.353 ns/day, 1.943 hours/ns, 142.980 timesteps/s 67.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8678 | 6.8678 | 6.8678 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020682 | 0.020682 | 0.020682 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.095476 | 0.095476 | 0.095476 | 0.0 | 1.37 Other | | 0.01 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176255 ave 176255 max 176255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176255 Ave neighs/atom = 88.1275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.33501832353, Press = 0.216158879684455 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 316.47542 -8159.3042 0 -8077.5297 1450.1026 23355.249 90000 301.45085 -8161.3539 0 -8083.4617 2135.3304 23344.055 Loop time of 5.71151 on 1 procs for 1000 steps with 2000 atoms Performance: 15.127 ns/day, 1.587 hours/ns, 175.085 timesteps/s 78.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5807 | 5.5807 | 5.5807 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035378 | 0.035378 | 0.035378 | 0.0 | 0.62 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.065569 | 0.065569 | 0.065569 | 0.0 | 1.15 Other | | 0.02981 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176659 ave 176659 max 176659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176659 Ave neighs/atom = 88.3295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.313067675441, Press = -1.7207309231859 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 301.45085 -8161.3539 0 -8083.4617 2135.3304 23344.055 91000 314.81005 -8158.394 0 -8077.0499 -3009.6275 23419.122 Loop time of 5.94174 on 1 procs for 1000 steps with 2000 atoms Performance: 14.541 ns/day, 1.650 hours/ns, 168.301 timesteps/s 78.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7943 | 5.7943 | 5.7943 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042693 | 0.042693 | 0.042693 | 0.0 | 0.72 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.094864 | 0.094864 | 0.094864 | 0.0 | 1.60 Other | | 0.009827 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176438 ave 176438 max 176438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176438 Ave neighs/atom = 88.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.299005522689, Press = -0.462550435218605 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 314.81005 -8158.394 0 -8077.0499 -3009.6275 23419.122 92000 316.8347 -8155.9657 0 -8074.0984 237.41751 23376.78 Loop time of 6.60544 on 1 procs for 1000 steps with 2000 atoms Performance: 13.080 ns/day, 1.835 hours/ns, 151.390 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 | 6.4713 | 6.4713 | 6.4713 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048815 | 0.048815 | 0.048815 | 0.0 | 0.74 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.075595 | 0.075595 | 0.075595 | 0.0 | 1.14 Other | | 0.009726 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176121 ave 176121 max 176121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176121 Ave neighs/atom = 88.0605 Neighbor list builds = 0 Dangerous builds = 0 23376.3307613102 ALL DONE Total wall time: 0:10:40 .489112264508621 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 273.16987 -8171.2832 0 -8100.6986 1788.8856 23328.809 93000 282.86171 -8170.4274 0 -8097.3384 500.0041 23348.187 Loop time of 6.07616 on 1 procs for 1000 steps with 2000 atoms Performance: 14.220 ns/day, 1.688 hours/ns, 164.578 timesteps/s 78.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.917 | 5.917 | 5.917 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037271 | 0.037271 | 0.037271 | 0.0 | 0.61 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.11127 | 0.11127 | 0.11127 | 0.0 | 1.83 Other | | 0.01059 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176020 ave 176020 max 176020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176020 Ave neighs/atom = 88.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.678219031095, Press = 0.119344281368933 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 282.86171 -8170.4274 0 -8097.3384 500.0041 23348.187 94000 265.12436 -8169.9501 0 -8101.4444 -512.4598 23357.117 Loop time of 6.96332 on 1 procs for 1000 steps with 2000 atoms Performance: 12.408 ns/day, 1.934 hours/ns, 143.610 timesteps/s 64.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8554 | 6.8554 | 6.8554 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03563 | 0.03563 | 0.03563 | 0.0 | 0.51 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.062205 | 0.062205 | 0.062205 | 0.0 | 0.89 Other | | 0.0101 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176127 ave 176127 max 176127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176127 Ave neighs/atom = 88.0635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.677792198084, Press = -0.0406505129565142 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 265.12436 -8169.9501 0 -8101.4444 -512.4598 23357.117 95000 278.43488 -8169.8145 0 -8097.8694 -249.3103 23361.812 Loop time of 6.22447 on 1 procs for 1000 steps with 2000 atoms Performance: 13.881 ns/day, 1.729 hours/ns, 160.656 timesteps/s 76.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0943 | 6.0943 | 6.0943 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021511 | 0.021511 | 0.021511 | 0.0 | 0.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.098164 | 0.098164 | 0.098164 | 0.0 | 1.58 Other | | 0.01046 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175931 ave 175931 max 175931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175931 Ave neighs/atom = 87.9655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.686742086048, Press = -0.217845619835948 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 278.43488 -8169.8145 0 -8097.8694 -249.3103 23361.812 96000 268.40047 -8171.2453 0 -8101.893 -463.10307 23356.872 Loop time of 5.43571 on 1 procs for 1000 steps with 2000 atoms Performance: 15.895 ns/day, 1.510 hours/ns, 183.969 timesteps/s 83.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3303 | 5.3303 | 5.3303 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0206 | 0.0206 | 0.0206 | 0.0 | 0.38 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.074819 | 0.074819 | 0.074819 | 0.0 | 1.38 Other | | 0.01 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175898 ave 175898 max 175898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175898 Ave neighs/atom = 87.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.689235740639, Press = -0.65784970873051 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 268.40047 -8171.2453 0 -8101.893 -463.10307 23356.872 97000 276.7493 -8171.3534 0 -8099.8438 1446.9107 23329.689 Loop time of 5.46029 on 1 procs for 1000 steps with 2000 atoms Performance: 15.823 ns/day, 1.517 hours/ns, 183.141 timesteps/s 85.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3624 | 5.3624 | 5.3624 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02073 | 0.02073 | 0.02073 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.067223 | 0.067223 | 0.067223 | 0.0 | 1.23 Other | | 0.009894 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176079 ave 176079 max 176079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176079 Ave neighs/atom = 88.0395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.663887390957, Press = -0.686103357413047 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 276.7493 -8171.3534 0 -8099.8438 1446.9107 23329.689 98000 274.77675 -8170.8059 0 -8099.806 2140.9773 23320.35 Loop time of 5.2145 on 1 procs for 1000 steps with 2000 atoms Performance: 16.569 ns/day, 1.448 hours/ns, 191.773 timesteps/s 85.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1228 | 5.1228 | 5.1228 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019787 | 0.019787 | 0.019787 | 0.0 | 0.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.061918 | 0.061918 | 0.061918 | 0.0 | 1.19 Other | | 0.009945 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176179 ave 176179 max 176179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176179 Ave neighs/atom = 88.0895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.67267630909, Press = 0.0114097405812513 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 274.77675 -8170.8059 0 -8099.806 2140.9773 23320.35 99000 276.36327 -8169.0097 0 -8097.5999 1195.8134 23338.996 Loop time of 6.57754 on 1 procs for 1000 steps with 2000 atoms Performance: 13.136 ns/day, 1.827 hours/ns, 152.032 timesteps/s 71.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4681 | 6.4681 | 6.4681 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020916 | 0.020916 | 0.020916 | 0.0 | 0.32 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.078068 | 0.078068 | 0.078068 | 0.0 | 1.19 Other | | 0.01042 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176344 ave 176344 max 176344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176344 Ave neighs/atom = 88.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.687812684384, Press = 0.41167691286678 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 276.36327 -8169.0097 0 -8097.5999 1195.8134 23338.996 100000 275.58455 -8171.5563 0 -8100.3477 66.832629 23352.882 Loop time of 5.49728 on 1 procs for 1000 steps with 2000 atoms Performance: 15.717 ns/day, 1.527 hours/ns, 181.908 timesteps/s 89.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.379 | 5.379 | 5.379 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038067 | 0.038067 | 0.038067 | 0.0 | 0.69 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.069443 | 0.069443 | 0.069443 | 0.0 | 1.26 Other | | 0.01071 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468 ave 5468 max 5468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175984 ave 175984 max 175984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175984 Ave neighs/atom = 87.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.718663588527, Press = 0.208551450975843 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 275.58455 -8171.5563 0 -8100.3477 66.832629 23352.882 101000 279.14751 -8169.9519 0 -8097.8227 114.68492 23357.952 Loop time of 5.297 on 1 procs for 1000 steps with 2000 atoms Performance: 16.311 ns/day, 1.471 hours/ns, 188.786 timesteps/s 86.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1619 | 5.1619 | 5.1619 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020561 | 0.020561 | 0.020561 | 0.0 | 0.39 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.1042 | 0.1042 | 0.1042 | 0.0 | 1.97 Other | | 0.01032 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175953 ave 175953 max 175953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175953 Ave neighs/atom = 87.9765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.73533345642, Press = -0.0277870546588996 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 279.14751 -8169.9519 0 -8097.8227 114.68492 23357.952 102000 265.36245 -8169.9711 0 -8101.4039 35.462557 23354.433 Loop time of 4.99081 on 1 procs for 1000 steps with 2000 atoms Performance: 17.312 ns/day, 1.386 hours/ns, 200.368 timesteps/s 90.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8966 | 4.8966 | 4.8966 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020225 | 0.020225 | 0.020225 | 0.0 | 0.41 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.063375 | 0.063375 | 0.063375 | 0.0 | 1.27 Other | | 0.01055 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175854 ave 175854 max 175854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175854 Ave neighs/atom = 87.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.7387740835, Press = 0.0719716659622392 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 265.36245 -8169.9711 0 -8101.4039 35.462557 23354.433 103000 274.1462 -8170.582 0 -8099.7451 483.25646 23347.57 Loop time of 5.16417 on 1 procs for 1000 steps with 2000 atoms Performance: 16.731 ns/day, 1.434 hours/ns, 193.642 timesteps/s 85.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0729 | 5.0729 | 5.0729 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01965 | 0.01965 | 0.01965 | 0.0 | 0.38 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.061025 | 0.061025 | 0.061025 | 0.0 | 1.18 Other | | 0.01061 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175980 ave 175980 max 175980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175980 Ave neighs/atom = 87.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.731687710291, Press = 0.0309831200562152 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 274.1462 -8170.582 0 -8099.7451 483.25646 23347.57 104000 273.18105 -8170.4387 0 -8099.8512 1200.8857 23339.715 Loop time of 5.44475 on 1 procs for 1000 steps with 2000 atoms Performance: 15.869 ns/day, 1.512 hours/ns, 183.663 timesteps/s 80.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3305 | 5.3305 | 5.3305 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043618 | 0.043618 | 0.043618 | 0.0 | 0.80 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.060564 | 0.060564 | 0.060564 | 0.0 | 1.11 Other | | 0.01002 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175845 ave 175845 max 175845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175845 Ave neighs/atom = 87.9225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.709814977534, Press = -0.0902828838101984 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 273.18105 -8170.4387 0 -8099.8512 1200.8857 23339.715 105000 275.37649 -8170.5192 0 -8099.3644 1778.7787 23330.749 Loop time of 5.08136 on 1 procs for 1000 steps with 2000 atoms Performance: 17.003 ns/day, 1.411 hours/ns, 196.798 timesteps/s 86.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9907 | 4.9907 | 4.9907 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019742 | 0.019742 | 0.019742 | 0.0 | 0.39 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.060865 | 0.060865 | 0.060865 | 0.0 | 1.20 Other | | 0.01008 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468 ave 5468 max 5468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175992 ave 175992 max 175992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175992 Ave neighs/atom = 87.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.712908141034, Press = 0.363761160279793 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 275.37649 -8170.5192 0 -8099.3644 1778.7787 23330.749 106000 273.89958 -8167.4007 0 -8096.6275 -510.85597 23367.61 Loop time of 5.13908 on 1 procs for 1000 steps with 2000 atoms Performance: 16.812 ns/day, 1.428 hours/ns, 194.587 timesteps/s 86.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0353 | 5.0353 | 5.0353 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019771 | 0.019771 | 0.019771 | 0.0 | 0.38 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.073981 | 0.073981 | 0.073981 | 0.0 | 1.44 Other | | 0.01005 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176147 ave 176147 max 176147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176147 Ave neighs/atom = 88.0735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.720706730651, Press = 0.474846972165834 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 273.89958 -8167.4007 0 -8096.6275 -510.85597 23367.61 107000 274.85389 -8172.2492 0 -8101.2294 -1189.2244 23372.697 Loop time of 5.61653 on 1 procs for 1000 steps with 2000 atoms Performance: 15.383 ns/day, 1.560 hours/ns, 178.046 timesteps/s 81.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4863 | 5.4863 | 5.4863 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020214 | 0.020214 | 0.020214 | 0.0 | 0.36 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.080073 | 0.080073 | 0.080073 | 0.0 | 1.43 Other | | 0.02992 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176061 ave 176061 max 176061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176061 Ave neighs/atom = 88.0305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.747613028841, Press = -0.0108919470289362 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 274.85389 -8172.2492 0 -8101.2294 -1189.2244 23372.697 108000 271.66189 -8171.5436 0 -8101.3486 -3180.9586 23396.416 Loop time of 4.89975 on 1 procs for 1000 steps with 2000 atoms Performance: 17.634 ns/day, 1.361 hours/ns, 204.092 timesteps/s 89.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8094 | 4.8094 | 4.8094 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019466 | 0.019466 | 0.019466 | 0.0 | 0.40 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.060672 | 0.060672 | 0.060672 | 0.0 | 1.24 Other | | 0.01015 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175623 ave 175623 max 175623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175623 Ave neighs/atom = 87.8115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.755041564514, Press = -0.171602862614266 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 271.66189 -8171.5436 0 -8101.3486 -3180.9586 23396.416 109000 270.67648 -8169.8471 0 -8099.9067 -2621.2918 23390.932 Loop time of 5.90155 on 1 procs for 1000 steps with 2000 atoms Performance: 14.640 ns/day, 1.639 hours/ns, 169.447 timesteps/s 77.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7725 | 5.7725 | 5.7725 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039549 | 0.039549 | 0.039549 | 0.0 | 0.67 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.079259 | 0.079259 | 0.079259 | 0.0 | 1.34 Other | | 0.01025 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175439 ave 175439 max 175439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175439 Ave neighs/atom = 87.7195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.731746699962, Press = -0.749340383916804 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 270.67648 -8169.8471 0 -8099.9067 -2621.2918 23390.932 110000 268.54002 -8171.1982 0 -8101.8099 913.50322 23338.531 Loop time of 5.6377 on 1 procs for 1000 steps with 2000 atoms Performance: 15.325 ns/day, 1.566 hours/ns, 177.377 timesteps/s 85.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4861 | 5.4861 | 5.4861 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021348 | 0.021348 | 0.021348 | 0.0 | 0.38 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.11964 | 0.11964 | 0.11964 | 0.0 | 2.12 Other | | 0.01062 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175847 ave 175847 max 175847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175847 Ave neighs/atom = 87.9235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.73070082877, Press = -0.328309949004587 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 268.54002 -8171.1982 0 -8101.8099 913.50322 23338.531 111000 281.1143 -8172.1573 0 -8099.5199 1018.0903 23337.755 Loop time of 6.82494 on 1 procs for 1000 steps with 2000 atoms Performance: 12.659 ns/day, 1.896 hours/ns, 146.521 timesteps/s 73.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6937 | 6.6937 | 6.6937 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034402 | 0.034402 | 0.034402 | 0.0 | 0.50 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.085652 | 0.085652 | 0.085652 | 0.0 | 1.25 Other | | 0.01121 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175883 ave 175883 max 175883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175883 Ave neighs/atom = 87.9415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.716406806706, Press = -0.0397551799571023 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 281.1143 -8172.1573 0 -8099.5199 1018.0903 23337.755 112000 269.16705 -8169.7537 0 -8100.2033 2052.56 23323.18 Loop time of 5.57839 on 1 procs for 1000 steps with 2000 atoms Performance: 15.488 ns/day, 1.550 hours/ns, 179.263 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 | 5.4614 | 5.4614 | 5.4614 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01932 | 0.01932 | 0.01932 | 0.0 | 0.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.08769 | 0.08769 | 0.08769 | 0.0 | 1.57 Other | | 0.009951 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176105 ave 176105 max 176105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176105 Ave neighs/atom = 88.0525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.724863710475, Press = -0.161714453313323 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 269.16705 -8169.7537 0 -8100.2033 2052.56 23323.18 113000 273.63168 -8171.805 0 -8101.101 4995.9717 23280.393 Loop time of 6.14035 on 1 procs for 1000 steps with 2000 atoms Performance: 14.071 ns/day, 1.706 hours/ns, 162.857 timesteps/s 72.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.971 | 5.971 | 5.971 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03628 | 0.03628 | 0.03628 | 0.0 | 0.59 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12323 | 0.12323 | 0.12323 | 0.0 | 2.01 Other | | 0.009844 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176242 ave 176242 max 176242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176242 Ave neighs/atom = 88.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.725338045015, Press = 0.748991684592738 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 273.63168 -8171.805 0 -8101.101 4995.9717 23280.393 114000 278.94735 -8167.98 0 -8095.9025 -311.69838 23361.23 Loop time of 5.52752 on 1 procs for 1000 steps with 2000 atoms Performance: 15.631 ns/day, 1.535 hours/ns, 180.913 timesteps/s 81.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4191 | 5.4191 | 5.4191 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019808 | 0.019808 | 0.019808 | 0.0 | 0.36 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.078504 | 0.078504 | 0.078504 | 0.0 | 1.42 Other | | 0.01006 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176340 ave 176340 max 176340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176340 Ave neighs/atom = 88.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.745345236473, Press = 0.708633464681982 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 278.94735 -8167.98 0 -8095.9025 -311.69838 23361.23 115000 274.05342 -8169.5788 0 -8098.7658 -918.91093 23367.556 Loop time of 6.1927 on 1 procs for 1000 steps with 2000 atoms Performance: 13.952 ns/day, 1.720 hours/ns, 161.480 timesteps/s 76.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0494 | 6.0494 | 6.0494 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024975 | 0.024975 | 0.024975 | 0.0 | 0.40 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.079782 | 0.079782 | 0.079782 | 0.0 | 1.29 Other | | 0.03855 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175941 ave 175941 max 175941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175941 Ave neighs/atom = 87.9705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.752753894547, Press = 0.172351739880335 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 274.05342 -8169.5788 0 -8098.7658 -918.91093 23367.556 116000 273.92852 -8170.6233 0 -8099.8427 -2018.1313 23380.428 Loop time of 6.0732 on 1 procs for 1000 steps with 2000 atoms Performance: 14.226 ns/day, 1.687 hours/ns, 164.658 timesteps/s 73.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9218 | 5.9218 | 5.9218 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019647 | 0.019647 | 0.019647 | 0.0 | 0.32 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.1094 | 0.1094 | 0.1094 | 0.0 | 1.80 Other | | 0.02238 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175898 ave 175898 max 175898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175898 Ave neighs/atom = 87.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.756902082175, Press = 0.0759235833470726 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 273.92852 -8170.6233 0 -8099.8427 -2018.1313 23380.428 117000 276.86744 -8169.2321 0 -8097.692 -3089.4279 23403.907 Loop time of 5.40075 on 1 procs for 1000 steps with 2000 atoms Performance: 15.998 ns/day, 1.500 hours/ns, 185.160 timesteps/s 80.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3119 | 5.3119 | 5.3119 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019238 | 0.019238 | 0.019238 | 0.0 | 0.36 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.059636 | 0.059636 | 0.059636 | 0.0 | 1.10 Other | | 0.009911 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175882 ave 175882 max 175882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175882 Ave neighs/atom = 87.941 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.759791110945, Press = -0.243849490861047 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 276.86744 -8169.2321 0 -8097.692 -3089.4279 23403.907 118000 270.99799 -8169.4457 0 -8099.4222 -2123.5566 23384.619 Loop time of 5.93289 on 1 procs for 1000 steps with 2000 atoms Performance: 14.563 ns/day, 1.648 hours/ns, 168.552 timesteps/s 74.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8119 | 5.8119 | 5.8119 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049504 | 0.049504 | 0.049504 | 0.0 | 0.83 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.061426 | 0.061426 | 0.061426 | 0.0 | 1.04 Other | | 0.0101 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175690 ave 175690 max 175690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175690 Ave neighs/atom = 87.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.767020157427, Press = -1.12166528895989 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 270.99799 -8169.4457 0 -8099.4222 -2123.5566 23384.619 119000 274.97013 -8168.9772 0 -8097.9274 387.50806 23347.883 Loop time of 5.01485 on 1 procs for 1000 steps with 2000 atoms Performance: 17.229 ns/day, 1.393 hours/ns, 199.408 timesteps/s 86.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9056 | 4.9056 | 4.9056 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019413 | 0.019413 | 0.019413 | 0.0 | 0.39 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.079741 | 0.079741 | 0.079741 | 0.0 | 1.59 Other | | 0.01006 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175843 ave 175843 max 175843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175843 Ave neighs/atom = 87.9215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.789292380617, Press = -0.129673345615163 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 274.97013 -8168.9772 0 -8097.9274 387.50806 23347.883 120000 268.12315 -8172.0587 0 -8102.7781 -143.19042 23348.852 Loop time of 5.22486 on 1 procs for 1000 steps with 2000 atoms Performance: 16.536 ns/day, 1.451 hours/ns, 191.393 timesteps/s 90.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1103 | 5.1103 | 5.1103 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021338 | 0.021338 | 0.021338 | 0.0 | 0.41 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.082843 | 0.082843 | 0.082843 | 0.0 | 1.59 Other | | 0.01041 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176017 ave 176017 max 176017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176017 Ave neighs/atom = 88.0085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.784762964394, Press = -0.032466274248341 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 268.12315 -8172.0587 0 -8102.7781 -143.19042 23348.852 121000 270.81081 -8169.3835 0 -8099.4084 116.4913 23349.681 Loop time of 5.06347 on 1 procs for 1000 steps with 2000 atoms Performance: 17.063 ns/day, 1.407 hours/ns, 197.493 timesteps/s 94.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9649 | 4.9649 | 4.9649 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021187 | 0.021187 | 0.021187 | 0.0 | 0.42 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.06718 | 0.06718 | 0.06718 | 0.0 | 1.33 Other | | 0.01023 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175926 ave 175926 max 175926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175926 Ave neighs/atom = 87.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.780888484479, Press = -0.0973308651873277 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 270.81081 -8169.3835 0 -8099.4084 116.4913 23349.681 122000 268.85765 -8169.8045 0 -8100.3341 2385.1948 23323.272 Loop time of 5.03362 on 1 procs for 1000 steps with 2000 atoms Performance: 17.165 ns/day, 1.398 hours/ns, 198.664 timesteps/s 93.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9065 | 4.9065 | 4.9065 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02087 | 0.02087 | 0.02087 | 0.0 | 0.41 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.095968 | 0.095968 | 0.095968 | 0.0 | 1.91 Other | | 0.01024 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176149 ave 176149 max 176149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176149 Ave neighs/atom = 88.0745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.761934473588, Press = 0.152768787981371 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122000 268.85765 -8169.8045 0 -8100.3341 2385.1948 23323.272 123000 267.01764 -8170.7623 0 -8101.7673 1486.427 23329.804 Loop time of 5.06395 on 1 procs for 1000 steps with 2000 atoms Performance: 17.062 ns/day, 1.407 hours/ns, 197.474 timesteps/s 93.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9653 | 4.9653 | 4.9653 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021129 | 0.021129 | 0.021129 | 0.0 | 0.42 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.066568 | 0.066568 | 0.066568 | 0.0 | 1.31 Other | | 0.01092 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176053 ave 176053 max 176053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176053 Ave neighs/atom = 88.0265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.760585760743, Press = 0.622256433488494 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123000 267.01764 -8170.7623 0 -8101.7673 1486.427 23329.804 124000 275.91016 -8168.8056 0 -8097.5129 -897.47697 23369.662 Loop time of 4.61817 on 1 procs for 1000 steps with 2000 atoms Performance: 18.709 ns/day, 1.283 hours/ns, 216.536 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5212 | 4.5212 | 4.5212 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020561 | 0.020561 | 0.020561 | 0.0 | 0.45 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.065073 | 0.065073 | 0.065073 | 0.0 | 1.41 Other | | 0.0113 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176346 ave 176346 max 176346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176346 Ave neighs/atom = 88.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.760437396075, Press = 0.291534568847218 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124000 275.91016 -8168.8056 0 -8097.5129 -897.47697 23369.662 125000 270.01343 -8169.1259 0 -8099.3569 -1225.3991 23374.883 Loop time of 4.68022 on 1 procs for 1000 steps with 2000 atoms Performance: 18.461 ns/day, 1.300 hours/ns, 213.665 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5821 | 4.5821 | 4.5821 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020937 | 0.020937 | 0.020937 | 0.0 | 0.45 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.066161 | 0.066161 | 0.066161 | 0.0 | 1.41 Other | | 0.01095 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176008 ave 176008 max 176008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176008 Ave neighs/atom = 88.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.755009381443, Press = 0.357096324749623 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125000 270.01343 -8169.1259 0 -8099.3569 -1225.3991 23374.883 126000 267.3338 -8168.6388 0 -8099.5621 -5321.3549 23433.338 Loop time of 4.57346 on 1 procs for 1000 steps with 2000 atoms Performance: 18.892 ns/day, 1.270 hours/ns, 218.653 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4776 | 4.4776 | 4.4776 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020499 | 0.020499 | 0.020499 | 0.0 | 0.45 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.064552 | 0.064552 | 0.064552 | 0.0 | 1.41 Other | | 0.01079 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175969 ave 175969 max 175969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175969 Ave neighs/atom = 87.9845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.765486128571, Press = -0.232063002416764 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126000 267.3338 -8168.6388 0 -8099.5621 -5321.3549 23433.338 127000 277.68259 -8167.0334 0 -8095.2827 -1346.2521 23377.185 Loop time of 4.58479 on 1 procs for 1000 steps with 2000 atoms Performance: 18.845 ns/day, 1.274 hours/ns, 218.112 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4889 | 4.4889 | 4.4889 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020411 | 0.020411 | 0.020411 | 0.0 | 0.45 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.064608 | 0.064608 | 0.064608 | 0.0 | 1.41 Other | | 0.01089 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175473 ave 175473 max 175473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175473 Ave neighs/atom = 87.7365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.768874541249, Press = -0.374240351553821 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127000 277.68259 -8167.0334 0 -8095.2827 -1346.2521 23377.185 128000 276.88515 -8171.3631 0 -8099.8184 1462.7873 23334.36 Loop time of 4.74912 on 1 procs for 1000 steps with 2000 atoms Performance: 18.193 ns/day, 1.319 hours/ns, 210.566 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6505 | 4.6505 | 4.6505 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021249 | 0.021249 | 0.021249 | 0.0 | 0.45 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.066642 | 0.066642 | 0.066642 | 0.0 | 1.40 Other | | 0.01067 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175770 ave 175770 max 175770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175770 Ave neighs/atom = 87.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.790230842892, Press = -0.0729027386140964 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128000 276.88515 -8171.3631 0 -8099.8184 1462.7873 23334.36 129000 276.87205 -8171.145 0 -8099.6038 919.29601 23341.867 Loop time of 4.64476 on 1 procs for 1000 steps with 2000 atoms Performance: 18.602 ns/day, 1.290 hours/ns, 215.296 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5477 | 4.5477 | 4.5477 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020691 | 0.020691 | 0.020691 | 0.0 | 0.45 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.065401 | 0.065401 | 0.065401 | 0.0 | 1.41 Other | | 0.01091 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175899 ave 175899 max 175899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175899 Ave neighs/atom = 87.9495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.78886164743, Press = 0.117101561693562 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129000 276.87205 -8171.145 0 -8099.6038 919.29601 23341.867 130000 274.68024 -8172.3754 0 -8101.4004 1225.3315 23333.367 Loop time of 4.63978 on 1 procs for 1000 steps with 2000 atoms Performance: 18.622 ns/day, 1.289 hours/ns, 215.528 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5433 | 4.5433 | 4.5433 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020546 | 0.020546 | 0.020546 | 0.0 | 0.44 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.065111 | 0.065111 | 0.065111 | 0.0 | 1.40 Other | | 0.01082 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175872 ave 175872 max 175872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175872 Ave neighs/atom = 87.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.793677221919, Press = 0.145881632102956 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130000 274.68024 -8172.3754 0 -8101.4004 1225.3315 23333.367 131000 279.68546 -8170.9355 0 -8098.6673 2587.6824 23321.074 Loop time of 4.67018 on 1 procs for 1000 steps with 2000 atoms Performance: 18.500 ns/day, 1.297 hours/ns, 214.124 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5717 | 4.5717 | 4.5717 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020991 | 0.020991 | 0.020991 | 0.0 | 0.45 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.066188 | 0.066188 | 0.066188 | 0.0 | 1.42 Other | | 0.01133 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175865 ave 175865 max 175865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175865 Ave neighs/atom = 87.9325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.789830687164, Press = 0.528977376014381 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131000 279.68546 -8170.9355 0 -8098.6673 2587.6824 23321.074 132000 271.02352 -8171.8145 0 -8101.7844 -128.53365 23349.832 Loop time of 4.59565 on 1 procs for 1000 steps with 2000 atoms Performance: 18.800 ns/day, 1.277 hours/ns, 217.597 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4989 | 4.4989 | 4.4989 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020465 | 0.020465 | 0.020465 | 0.0 | 0.45 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.064981 | 0.064981 | 0.064981 | 0.0 | 1.41 Other | | 0.01129 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175976 ave 175976 max 175976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175976 Ave neighs/atom = 87.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.784290657737, Press = 0.684906861497949 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 132000 271.02352 -8171.8145 0 -8101.7844 -128.53365 23349.832 133000 276.99145 -8169.2915 0 -8097.7194 -1772.5009 23379.372 Loop time of 4.70383 on 1 procs for 1000 steps with 2000 atoms Performance: 18.368 ns/day, 1.307 hours/ns, 212.593 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.606 | 4.606 | 4.606 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020699 | 0.020699 | 0.020699 | 0.0 | 0.44 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.066039 | 0.066039 | 0.066039 | 0.0 | 1.40 Other | | 0.0111 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175928 ave 175928 max 175928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175928 Ave neighs/atom = 87.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.795356923423, Press = 0.384942725946277 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 133000 276.99145 -8169.2915 0 -8097.7194 -1772.5009 23379.372 134000 270.32194 -8170.5981 0 -8100.7493 -1458.0743 23374.387 Loop time of 4.57773 on 1 procs for 1000 steps with 2000 atoms Performance: 18.874 ns/day, 1.272 hours/ns, 218.449 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.482 | 4.482 | 4.482 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020242 | 0.020242 | 0.020242 | 0.0 | 0.44 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.064561 | 0.064561 | 0.064561 | 0.0 | 1.41 Other | | 0.01092 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175791 ave 175791 max 175791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175791 Ave neighs/atom = 87.8955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.80835896525, Press = 0.293722843856741 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 134000 270.32194 -8170.5981 0 -8100.7493 -1458.0743 23374.387 135000 274.68546 -8169.9096 0 -8098.9334 -810.95611 23364.539 Loop time of 4.61503 on 1 procs for 1000 steps with 2000 atoms Performance: 18.721 ns/day, 1.282 hours/ns, 216.683 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5186 | 4.5186 | 4.5186 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020961 | 0.020961 | 0.020961 | 0.0 | 0.45 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.064596 | 0.064596 | 0.064596 | 0.0 | 1.40 Other | | 0.01089 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175774 ave 175774 max 175774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175774 Ave neighs/atom = 87.887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.810194359578, Press = 0.170338852044687 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135000 274.68546 -8169.9096 0 -8098.9334 -810.95611 23364.539 136000 263.38405 -8171.2152 0 -8103.1591 -205.11959 23355.459 Loop time of 4.67332 on 1 procs for 1000 steps with 2000 atoms Performance: 18.488 ns/day, 1.298 hours/ns, 213.981 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.575 | 4.575 | 4.575 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020746 | 0.020746 | 0.020746 | 0.0 | 0.44 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.066426 | 0.066426 | 0.066426 | 0.0 | 1.42 Other | | 0.01107 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175803 ave 175803 max 175803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175803 Ave neighs/atom = 87.9015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.797654466612, Press = 0.0656436884417109 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136000 263.38405 -8171.2152 0 -8103.1591 -205.11959 23355.459 137000 270.73747 -8170.9067 0 -8100.9505 969.90641 23341.709 Loop time of 4.61654 on 1 procs for 1000 steps with 2000 atoms Performance: 18.715 ns/day, 1.282 hours/ns, 216.612 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5199 | 4.5199 | 4.5199 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020399 | 0.020399 | 0.020399 | 0.0 | 0.44 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.065232 | 0.065232 | 0.065232 | 0.0 | 1.41 Other | | 0.01104 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175851 ave 175851 max 175851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175851 Ave neighs/atom = 87.9255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.802028359426, Press = -0.114851731390881 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 137000 270.73747 -8170.9067 0 -8100.9505 969.90641 23341.709 138000 268.88014 -8170.0152 0 -8100.539 2746.848 23314.871 Loop time of 4.62566 on 1 procs for 1000 steps with 2000 atoms Performance: 18.678 ns/day, 1.285 hours/ns, 216.185 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5293 | 4.5293 | 4.5293 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020275 | 0.020275 | 0.020275 | 0.0 | 0.44 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.065003 | 0.065003 | 0.065003 | 0.0 | 1.41 Other | | 0.01107 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175934 ave 175934 max 175934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175934 Ave neighs/atom = 87.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.812137529579, Press = 0.0284280263049956 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138000 268.88014 -8170.0152 0 -8100.539 2746.848 23314.871 139000 274.21099 -8168.9042 0 -8098.0505 2761.0227 23313.656 Loop time of 4.64204 on 1 procs for 1000 steps with 2000 atoms Performance: 18.613 ns/day, 1.289 hours/ns, 215.422 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5443 | 4.5443 | 4.5443 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020632 | 0.020632 | 0.020632 | 0.0 | 0.44 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.065964 | 0.065964 | 0.065964 | 0.0 | 1.42 Other | | 0.01115 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176133 ave 176133 max 176133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176133 Ave neighs/atom = 88.0665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.831724885029, Press = 0.472105129238936 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 139000 274.21099 -8168.9042 0 -8098.0505 2761.0227 23313.656 140000 265.38256 -8171.5925 0 -8103.02 1020.4733 23335.053 Loop time of 4.63937 on 1 procs for 1000 steps with 2000 atoms Performance: 18.623 ns/day, 1.289 hours/ns, 215.546 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5427 | 4.5427 | 4.5427 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020478 | 0.020478 | 0.020478 | 0.0 | 0.44 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.065098 | 0.065098 | 0.065098 | 0.0 | 1.40 Other | | 0.01104 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176341 ave 176341 max 176341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176341 Ave neighs/atom = 88.1705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.820776984907, Press = 0.63923857903765 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 140000 265.38256 -8171.5925 0 -8103.02 1020.4733 23335.053 141000 270.09719 -8170.3243 0 -8100.5336 -632.47292 23359.668 Loop time of 4.63559 on 1 procs for 1000 steps with 2000 atoms Performance: 18.638 ns/day, 1.288 hours/ns, 215.722 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5382 | 4.5382 | 4.5382 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020662 | 0.020662 | 0.020662 | 0.0 | 0.45 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.065647 | 0.065647 | 0.065647 | 0.0 | 1.42 Other | | 0.01103 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176032 ave 176032 max 176032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176032 Ave neighs/atom = 88.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.815418485314, Press = 0.63325311061402 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 141000 270.09719 -8170.3243 0 -8100.5336 -632.47292 23359.668 142000 278.78466 -8170.1286 0 -8098.0931 -2144.0568 23382.71 Loop time of 4.69259 on 1 procs for 1000 steps with 2000 atoms Performance: 18.412 ns/day, 1.303 hours/ns, 213.102 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5938 | 4.5938 | 4.5938 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020931 | 0.020931 | 0.020931 | 0.0 | 0.45 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.066382 | 0.066382 | 0.066382 | 0.0 | 1.41 Other | | 0.01147 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175971 ave 175971 max 175971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175971 Ave neighs/atom = 87.9855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.814816326274, Press = 0.175016679790761 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 142000 278.78466 -8170.1286 0 -8098.0931 -2144.0568 23382.71 143000 274.8371 -8171.8802 0 -8100.8647 -625.15925 23361.371 Loop time of 4.56019 on 1 procs for 1000 steps with 2000 atoms Performance: 18.947 ns/day, 1.267 hours/ns, 219.289 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 | 4.4647 | 4.4647 | 4.4647 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020117 | 0.020117 | 0.020117 | 0.0 | 0.44 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.064382 | 0.064382 | 0.064382 | 0.0 | 1.41 Other | | 0.01096 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175843 ave 175843 max 175843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175843 Ave neighs/atom = 87.9215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.804470634737, Press = 0.0323535385251647 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 143000 274.8371 -8171.8802 0 -8100.8647 -625.15925 23361.371 144000 267.81294 -8169.5444 0 -8100.344 809.08206 23341.015 Loop time of 4.65805 on 1 procs for 1000 steps with 2000 atoms Performance: 18.549 ns/day, 1.294 hours/ns, 214.682 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5605 | 4.5605 | 4.5605 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020717 | 0.020717 | 0.020717 | 0.0 | 0.44 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.065809 | 0.065809 | 0.065809 | 0.0 | 1.41 Other | | 0.01098 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175829 ave 175829 max 175829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175829 Ave neighs/atom = 87.9145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.801617328026, Press = 0.0853126200104346 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 144000 267.81294 -8169.5444 0 -8100.344 809.08206 23341.015 145000 276.30251 -8168.5205 0 -8097.1264 1390.0282 23337.488 Loop time of 5.00572 on 1 procs for 1000 steps with 2000 atoms Performance: 17.260 ns/day, 1.390 hours/ns, 199.771 timesteps/s 87.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.914 | 4.914 | 4.914 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019545 | 0.019545 | 0.019545 | 0.0 | 0.39 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.061747 | 0.061747 | 0.061747 | 0.0 | 1.23 Other | | 0.01046 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176123 ave 176123 max 176123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176123 Ave neighs/atom = 88.0615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.79794353618, Press = 0.170827558601525 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 145000 276.30251 -8168.5205 0 -8097.1264 1390.0282 23337.488 146000 270.75397 -8170.813 0 -8100.8526 1686.7148 23331.089 Loop time of 4.31723 on 1 procs for 1000 steps with 2000 atoms Performance: 20.013 ns/day, 1.199 hours/ns, 231.630 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2285 | 4.2285 | 4.2285 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018949 | 0.018949 | 0.018949 | 0.0 | 0.44 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.059787 | 0.059787 | 0.059787 | 0.0 | 1.38 Other | | 0.01001 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175904 ave 175904 max 175904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175904 Ave neighs/atom = 87.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.813764356777, Press = 0.3037119139547 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 146000 270.75397 -8170.813 0 -8100.8526 1686.7148 23331.089 147000 283.42603 -8168.0484 0 -8094.8137 389.45463 23355.015 Loop time of 4.37104 on 1 procs for 1000 steps with 2000 atoms Performance: 19.766 ns/day, 1.214 hours/ns, 228.779 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2811 | 4.2811 | 4.2811 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019442 | 0.019442 | 0.019442 | 0.0 | 0.44 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.060322 | 0.060322 | 0.060322 | 0.0 | 1.38 Other | | 0.0102 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175913 ave 175913 max 175913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175913 Ave neighs/atom = 87.9565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.828853258864, Press = 0.438777840491879 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 147000 283.42603 -8168.0484 0 -8094.8137 389.45463 23355.015 148000 270.9361 -8170.2598 0 -8100.2523 -1286.1367 23371.24 Loop time of 4.28284 on 1 procs for 1000 steps with 2000 atoms Performance: 20.174 ns/day, 1.190 hours/ns, 233.490 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1948 | 4.1948 | 4.1948 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018799 | 0.018799 | 0.018799 | 0.0 | 0.44 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.059441 | 0.059441 | 0.059441 | 0.0 | 1.39 Other | | 0.009822 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175902 ave 175902 max 175902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175902 Ave neighs/atom = 87.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.840119831214, Press = 0.459847102322276 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 148000 270.9361 -8170.2598 0 -8100.2523 -1286.1367 23371.24 149000 272.82624 -8169.3225 0 -8098.8267 -3604.2104 23404.849 Loop time of 4.29465 on 1 procs for 1000 steps with 2000 atoms Performance: 20.118 ns/day, 1.193 hours/ns, 232.848 timesteps/s 98.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2066 | 4.2066 | 4.2066 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018823 | 0.018823 | 0.018823 | 0.0 | 0.44 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.059464 | 0.059464 | 0.059464 | 0.0 | 1.38 Other | | 0.009761 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175686 ave 175686 max 175686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175686 Ave neighs/atom = 87.843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.859141355906, Press = 0.363943594372017 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 149000 272.82624 -8169.3225 0 -8098.8267 -3604.2104 23404.849 150000 277.98908 -8170.4328 0 -8098.6029 -2064.8695 23385.939 Loop time of 4.28451 on 1 procs for 1000 steps with 2000 atoms Performance: 20.166 ns/day, 1.190 hours/ns, 233.399 timesteps/s 98.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1968 | 4.1968 | 4.1968 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018626 | 0.018626 | 0.018626 | 0.0 | 0.43 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.058999 | 0.058999 | 0.058999 | 0.0 | 1.38 Other | | 0.01011 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175623 ave 175623 max 175623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175623 Ave neighs/atom = 87.8115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.854113765656, Press = 0.132700458510069 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 150000 277.98908 -8170.4328 0 -8098.6029 -2064.8695 23385.939 151000 269.87656 -8173.552 0 -8103.8184 153.98414 23345.811 Loop time of 4.33689 on 1 procs for 1000 steps with 2000 atoms Performance: 19.922 ns/day, 1.205 hours/ns, 230.580 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.248 | 4.248 | 4.248 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019002 | 0.019002 | 0.019002 | 0.0 | 0.44 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.059818 | 0.059818 | 0.059818 | 0.0 | 1.38 Other | | 0.01005 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175727 ave 175727 max 175727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175727 Ave neighs/atom = 87.8635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.843227087553, Press = -0.0414660541501775 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 151000 269.87656 -8173.552 0 -8103.8184 153.98414 23345.811 152000 273.17773 -8168.1422 0 -8097.5555 1400.7901 23336.916 Loop time of 4.31681 on 1 procs for 1000 steps with 2000 atoms Performance: 20.015 ns/day, 1.199 hours/ns, 231.652 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2281 | 4.2281 | 4.2281 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018928 | 0.018928 | 0.018928 | 0.0 | 0.44 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.059803 | 0.059803 | 0.059803 | 0.0 | 1.39 Other | | 0.009974 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175885 ave 175885 max 175885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175885 Ave neighs/atom = 87.9425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.838836687771, Press = 0.106085071425721 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 152000 273.17773 -8168.1422 0 -8097.5555 1400.7901 23336.916 153000 276.56609 -8170.0156 0 -8098.5534 2502.7955 23319.746 Loop time of 4.31153 on 1 procs for 1000 steps with 2000 atoms Performance: 20.039 ns/day, 1.198 hours/ns, 231.936 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2226 | 4.2226 | 4.2226 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019 | 0.019 | 0.019 | 0.0 | 0.44 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.060001 | 0.060001 | 0.060001 | 0.0 | 1.39 Other | | 0.009892 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176007 ave 176007 max 176007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176007 Ave neighs/atom = 88.0035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.850532914821, Press = 0.234322725369443 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 153000 276.56609 -8170.0156 0 -8098.5534 2502.7955 23319.746 154000 271.25174 -8168.6091 0 -8098.52 2904.3468 23314.738 Loop time of 4.3199 on 1 procs for 1000 steps with 2000 atoms Performance: 20.000 ns/day, 1.200 hours/ns, 231.487 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2314 | 4.2314 | 4.2314 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019008 | 0.019008 | 0.019008 | 0.0 | 0.44 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.05958 | 0.05958 | 0.05958 | 0.0 | 1.38 Other | | 0.009904 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176299 ave 176299 max 176299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176299 Ave neighs/atom = 88.1495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.857328007236, Press = 0.489534959646892 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 154000 271.25174 -8168.6091 0 -8098.52 2904.3468 23314.738 155000 270.62966 -8170.7364 0 -8100.8081 692.83887 23343.466 Loop time of 4.3666 on 1 procs for 1000 steps with 2000 atoms Performance: 19.787 ns/day, 1.213 hours/ns, 229.011 timesteps/s 98.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2763 | 4.2763 | 4.2763 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019175 | 0.019175 | 0.019175 | 0.0 | 0.44 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.061019 | 0.061019 | 0.061019 | 0.0 | 1.40 Other | | 0.01006 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176171 ave 176171 max 176171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176171 Ave neighs/atom = 88.0855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.864403313598, Press = 0.539221964615553 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 155000 270.62966 -8170.7364 0 -8100.8081 692.83887 23343.466 156000 283.74394 -8167.8421 0 -8094.5252 -827.45831 23370.658 Loop time of 4.2545 on 1 procs for 1000 steps with 2000 atoms Performance: 20.308 ns/day, 1.182 hours/ns, 235.045 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1677 | 4.1677 | 4.1677 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018436 | 0.018436 | 0.018436 | 0.0 | 0.43 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.058558 | 0.058558 | 0.058558 | 0.0 | 1.38 Other | | 0.009779 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176071 ave 176071 max 176071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176071 Ave neighs/atom = 88.0355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.877694653189, Press = 0.136483207489215 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 156000 283.74394 -8167.8421 0 -8094.5252 -827.45831 23370.658 157000 269.71684 -8170.5676 0 -8100.8752 -1036.1779 23369.116 Loop time of 4.33782 on 1 procs for 1000 steps with 2000 atoms Performance: 19.918 ns/day, 1.205 hours/ns, 230.531 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2482 | 4.2482 | 4.2482 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019704 | 0.019704 | 0.019704 | 0.0 | 0.45 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.060003 | 0.060003 | 0.060003 | 0.0 | 1.38 Other | | 0.009921 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176135 ave 176135 max 176135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176135 Ave neighs/atom = 88.0675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.888024732508, Press = 0.0655068784519477 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 157000 269.71684 -8170.5676 0 -8100.8752 -1036.1779 23369.116 158000 270.7753 -8171.4691 0 -8101.5032 -2096.7659 23375.983 Loop time of 4.28802 on 1 procs for 1000 steps with 2000 atoms Performance: 20.149 ns/day, 1.191 hours/ns, 233.208 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1996 | 4.1996 | 4.1996 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019619 | 0.019619 | 0.019619 | 0.0 | 0.46 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.058944 | 0.058944 | 0.058944 | 0.0 | 1.37 Other | | 0.009817 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175932 ave 175932 max 175932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175932 Ave neighs/atom = 87.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.896947613918, Press = -0.158335806765877 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 158000 270.7753 -8171.4691 0 -8101.5032 -2096.7659 23375.983 159000 271.9639 -8169.406 0 -8099.133 592.50757 23342.998 Loop time of 4.33814 on 1 procs for 1000 steps with 2000 atoms Performance: 19.916 ns/day, 1.205 hours/ns, 230.514 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2492 | 4.2492 | 4.2492 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018898 | 0.018898 | 0.018898 | 0.0 | 0.44 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.060081 | 0.060081 | 0.060081 | 0.0 | 1.38 Other | | 0.009987 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175910 ave 175910 max 175910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175910 Ave neighs/atom = 87.955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.885666864275, Press = -0.621000833890978 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 159000 271.9639 -8169.406 0 -8099.133 592.50757 23342.998 160000 264.14069 -8172.722 0 -8104.4704 1125.433 23328.874 Loop time of 4.34746 on 1 procs for 1000 steps with 2000 atoms Performance: 19.874 ns/day, 1.208 hours/ns, 230.019 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2578 | 4.2578 | 4.2578 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019732 | 0.019732 | 0.019732 | 0.0 | 0.45 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.059822 | 0.059822 | 0.059822 | 0.0 | 1.38 Other | | 0.01012 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176145 ave 176145 max 176145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176145 Ave neighs/atom = 88.0725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.87900505877, Press = -0.0112908580950358 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 160000 264.14069 -8172.722 0 -8104.4704 1125.433 23328.874 161000 276.97594 -8170.0192 0 -8098.4511 357.31709 23348.569 Loop time of 4.27731 on 1 procs for 1000 steps with 2000 atoms Performance: 20.200 ns/day, 1.188 hours/ns, 233.792 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1893 | 4.1893 | 4.1893 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018653 | 0.018653 | 0.018653 | 0.0 | 0.44 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.059292 | 0.059292 | 0.059292 | 0.0 | 1.39 Other | | 0.01002 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175893 ave 175893 max 175893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175893 Ave neighs/atom = 87.9465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.867538969743, Press = 0.0636031699248607 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 161000 276.97594 -8170.0192 0 -8098.4511 357.31709 23348.569 162000 271.25557 -8171.367 0 -8101.277 628.63676 23340.871 Loop time of 4.32108 on 1 procs for 1000 steps with 2000 atoms Performance: 19.995 ns/day, 1.200 hours/ns, 231.424 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.232 | 4.232 | 4.232 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018897 | 0.018897 | 0.018897 | 0.0 | 0.44 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.060166 | 0.060166 | 0.060166 | 0.0 | 1.39 Other | | 0.009972 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176004 ave 176004 max 176004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176004 Ave neighs/atom = 88.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.869738230377, Press = 0.125199802879756 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 162000 271.25557 -8171.367 0 -8101.277 628.63676 23340.871 163000 274.72717 -8169.3801 0 -8098.393 -750.56409 23365.003 Loop time of 4.30387 on 1 procs for 1000 steps with 2000 atoms Performance: 20.075 ns/day, 1.196 hours/ns, 232.349 timesteps/s 98.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2159 | 4.2159 | 4.2159 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018665 | 0.018665 | 0.018665 | 0.0 | 0.43 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.059449 | 0.059449 | 0.059449 | 0.0 | 1.38 Other | | 0.009849 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176149 ave 176149 max 176149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176149 Ave neighs/atom = 88.0745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.883396894824, Press = 0.547041856088028 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 163000 274.72717 -8169.3801 0 -8098.393 -750.56409 23365.003 164000 269.86282 -8169.9783 0 -8100.2482 -3833.0379 23407.646 Loop time of 4.24366 on 1 procs for 1000 steps with 2000 atoms Performance: 20.360 ns/day, 1.179 hours/ns, 235.646 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1562 | 4.1562 | 4.1562 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0187 | 0.0187 | 0.0187 | 0.0 | 0.44 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.058772 | 0.058772 | 0.058772 | 0.0 | 1.38 Other | | 0.009944 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175971 ave 175971 max 175971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175971 Ave neighs/atom = 87.9855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.900298888699, Press = 0.143228136282118 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 164000 269.86282 -8169.9783 0 -8100.2482 -3833.0379 23407.646 165000 270.92204 -8171.0553 0 -8101.0515 -1986.0698 23378.519 Loop time of 4.2564 on 1 procs for 1000 steps with 2000 atoms Performance: 20.299 ns/day, 1.182 hours/ns, 234.940 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1696 | 4.1696 | 4.1696 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01852 | 0.01852 | 0.01852 | 0.0 | 0.44 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.058568 | 0.058568 | 0.058568 | 0.0 | 1.38 Other | | 0.009693 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175635 ave 175635 max 175635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175635 Ave neighs/atom = 87.8175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.907293978026, Press = -0.147241578215585 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 165000 270.92204 -8171.0553 0 -8101.0515 -1986.0698 23378.519 166000 272.89545 -8171.6095 0 -8101.0958 -791.21428 23361.353 Loop time of 4.28639 on 1 procs for 1000 steps with 2000 atoms Performance: 20.157 ns/day, 1.191 hours/ns, 233.296 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1983 | 4.1983 | 4.1983 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018652 | 0.018652 | 0.018652 | 0.0 | 0.44 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.059502 | 0.059502 | 0.059502 | 0.0 | 1.39 Other | | 0.009911 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175670 ave 175670 max 175670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175670 Ave neighs/atom = 87.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.91712558638, Press = -0.318180701453348 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 166000 272.89545 -8171.6095 0 -8101.0958 -791.21428 23361.353 167000 265.14842 -8170.9771 0 -8102.4651 670.39223 23337.173 Loop time of 4.27449 on 1 procs for 1000 steps with 2000 atoms Performance: 20.213 ns/day, 1.187 hours/ns, 233.946 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1871 | 4.1871 | 4.1871 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018636 | 0.018636 | 0.018636 | 0.0 | 0.44 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.058844 | 0.058844 | 0.058844 | 0.0 | 1.38 Other | | 0.009915 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175656 ave 175656 max 175656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175656 Ave neighs/atom = 87.828 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.913316286528, Press = -0.31173375500787 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 167000 265.14842 -8170.9771 0 -8102.4651 670.39223 23337.173 168000 267.00649 -8168.2734 0 -8099.2813 1876.2313 23324.882 Loop time of 4.32845 on 1 procs for 1000 steps with 2000 atoms Performance: 19.961 ns/day, 1.202 hours/ns, 231.030 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2396 | 4.2396 | 4.2396 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018885 | 0.018885 | 0.018885 | 0.0 | 0.44 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.0599 | 0.0599 | 0.0599 | 0.0 | 1.38 Other | | 0.01005 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175925 ave 175925 max 175925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175925 Ave neighs/atom = 87.9625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.909026009309, Press = -0.00202102314697793 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 168000 267.00649 -8168.2734 0 -8099.2813 1876.2313 23324.882 169000 270.23044 -8170.711 0 -8100.8859 1489.0364 23335.118 Loop time of 4.30274 on 1 procs for 1000 steps with 2000 atoms Performance: 20.080 ns/day, 1.195 hours/ns, 232.410 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2142 | 4.2142 | 4.2142 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018927 | 0.018927 | 0.018927 | 0.0 | 0.44 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.059617 | 0.059617 | 0.059617 | 0.0 | 1.39 Other | | 0.01002 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176200 ave 176200 max 176200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176200 Ave neighs/atom = 88.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.895198888173, Press = 0.205287781179246 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 169000 270.23044 -8170.711 0 -8100.8859 1489.0364 23335.118 170000 269.44423 -8170.0768 0 -8100.4548 51.78727 23349.532 Loop time of 4.21046 on 1 procs for 1000 steps with 2000 atoms Performance: 20.520 ns/day, 1.170 hours/ns, 237.504 timesteps/s 98.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1246 | 4.1246 | 4.1246 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018528 | 0.018528 | 0.018528 | 0.0 | 0.44 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.057519 | 0.057519 | 0.057519 | 0.0 | 1.37 Other | | 0.009808 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176084 ave 176084 max 176084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176084 Ave neighs/atom = 88.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.894287512641, Press = 0.35057127440977 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 170000 269.44423 -8170.0768 0 -8100.4548 51.78727 23349.532 171000 265.29504 -8171.143 0 -8102.5931 -204.54775 23355.466 Loop time of 4.28961 on 1 procs for 1000 steps with 2000 atoms Performance: 20.142 ns/day, 1.192 hours/ns, 233.122 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2017 | 4.2017 | 4.2017 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018764 | 0.018764 | 0.018764 | 0.0 | 0.44 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.059206 | 0.059206 | 0.059206 | 0.0 | 1.38 Other | | 0.009874 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176026 ave 176026 max 176026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176026 Ave neighs/atom = 88.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.878724890389, Press = 0.355789612650602 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 171000 265.29504 -8171.143 0 -8102.5931 -204.54775 23355.466 172000 270.70563 -8170.5323 0 -8100.5844 -2621.1757 23390.128 Loop time of 4.35091 on 1 procs for 1000 steps with 2000 atoms Performance: 19.858 ns/day, 1.209 hours/ns, 229.837 timesteps/s 98.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2608 | 4.2608 | 4.2608 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019168 | 0.019168 | 0.019168 | 0.0 | 0.44 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.060702 | 0.060702 | 0.060702 | 0.0 | 1.40 Other | | 0.01026 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175985 ave 175985 max 175985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175985 Ave neighs/atom = 87.9925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.884301492252, Press = 0.201186856038508 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 172000 270.70563 -8170.5323 0 -8100.5844 -2621.1757 23390.128 173000 267.12749 -8169.5098 0 -8100.4865 -2584.6672 23390.605 Loop time of 4.24818 on 1 procs for 1000 steps with 2000 atoms Performance: 20.338 ns/day, 1.180 hours/ns, 235.395 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1616 | 4.1616 | 4.1616 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018523 | 0.018523 | 0.018523 | 0.0 | 0.44 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.058285 | 0.058285 | 0.058285 | 0.0 | 1.37 Other | | 0.009772 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175549 ave 175549 max 175549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175549 Ave neighs/atom = 87.7745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.893458863576, Press = -0.0153491113234926 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 173000 267.12749 -8169.5098 0 -8100.4865 -2584.6672 23390.605 174000 271.08512 -8171.4458 0 -8101.3999 -903.97181 23366.96 Loop time of 4.33292 on 1 procs for 1000 steps with 2000 atoms Performance: 19.940 ns/day, 1.204 hours/ns, 230.791 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2441 | 4.2441 | 4.2441 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019053 | 0.019053 | 0.019053 | 0.0 | 0.44 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.059811 | 0.059811 | 0.059811 | 0.0 | 1.38 Other | | 0.009984 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175716 ave 175716 max 175716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175716 Ave neighs/atom = 87.858 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.900092098915, Press = -0.00974856716532128 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 174000 271.08512 -8171.4458 0 -8101.3999 -903.97181 23366.96 175000 275.03809 -8168.49 0 -8097.4226 -118.86268 23358.691 Loop time of 4.39353 on 1 procs for 1000 steps with 2000 atoms Performance: 19.665 ns/day, 1.220 hours/ns, 227.607 timesteps/s 98.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3025 | 4.3025 | 4.3025 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019464 | 0.019464 | 0.019464 | 0.0 | 0.44 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.061412 | 0.061412 | 0.061412 | 0.0 | 1.40 Other | | 0.01015 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175937 ave 175937 max 175937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175937 Ave neighs/atom = 87.9685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.902492279972, Press = 0.14035200285171 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 175000 275.03809 -8168.49 0 -8097.4226 -118.86268 23358.691 176000 269.74661 -8169.593 0 -8099.8929 -24.117635 23352.89 Loop time of 4.31245 on 1 procs for 1000 steps with 2000 atoms Performance: 20.035 ns/day, 1.198 hours/ns, 231.887 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2237 | 4.2237 | 4.2237 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01906 | 0.01906 | 0.01906 | 0.0 | 0.44 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.059751 | 0.059751 | 0.059751 | 0.0 | 1.39 Other | | 0.009936 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175976 ave 175976 max 175976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175976 Ave neighs/atom = 87.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.919845009442, Press = -0.0507762501199554 Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 176000 269.74661 -8169.593 0 -8099.8929 -24.117635 23352.89 177000 274.6717 -8169.2682 0 -8098.2955 524.41872 23349.891 Loop time of 4.28627 on 1 procs for 1000 steps with 2000 atoms Performance: 20.157 ns/day, 1.191 hours/ns, 233.303 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1987 | 4.1987 | 4.1987 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018729 | 0.018729 | 0.018729 | 0.0 | 0.44 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.059014 | 0.059014 | 0.059014 | 0.0 | 1.38 Other | | 0.009844 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176049 ave 176049 max 176049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176049 Ave neighs/atom = 88.0245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.921388307778, Press = -0.11179288576957 Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 177000 274.6717 -8169.2682 0 -8098.2955 524.41872 23349.891 178000 269.83041 -8173.7603 0 -8104.0386 2747.0079 23306.779 Loop time of 4.30424 on 1 procs for 1000 steps with 2000 atoms Performance: 20.073 ns/day, 1.196 hours/ns, 232.329 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2159 | 4.2159 | 4.2159 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018733 | 0.018733 | 0.018733 | 0.0 | 0.44 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.059448 | 0.059448 | 0.059448 | 0.0 | 1.38 Other | | 0.01011 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175964 ave 175964 max 175964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175964 Ave neighs/atom = 87.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.916065631593, Press = -0.0574104914269178 Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 178000 269.83041 -8173.7603 0 -8104.0386 2747.0079 23306.779 179000 271.28091 -8169.2193 0 -8099.1227 3203.7884 23308.144 Loop time of 4.30063 on 1 procs for 1000 steps with 2000 atoms Performance: 20.090 ns/day, 1.195 hours/ns, 232.524 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2118 | 4.2118 | 4.2118 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019017 | 0.019017 | 0.019017 | 0.0 | 0.44 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.059735 | 0.059735 | 0.059735 | 0.0 | 1.39 Other | | 0.01007 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176080 ave 176080 max 176080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176080 Ave neighs/atom = 88.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.908985248473, Press = 0.356328872256322 Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 179000 271.28091 -8169.2193 0 -8099.1227 3203.7884 23308.144 180000 277.19646 -8171.9353 0 -8100.3102 1196.012 23334.649 Loop time of 4.31071 on 1 procs for 1000 steps with 2000 atoms Performance: 20.043 ns/day, 1.197 hours/ns, 231.980 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2222 | 4.2222 | 4.2222 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018883 | 0.018883 | 0.018883 | 0.0 | 0.44 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.059453 | 0.059453 | 0.059453 | 0.0 | 1.38 Other | | 0.01019 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176254 ave 176254 max 176254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176254 Ave neighs/atom = 88.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.91366994856, Press = 0.366610061280712 Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 180000 277.19646 -8171.9353 0 -8100.3102 1196.012 23334.649 181000 270.71444 -8169.7351 0 -8099.7849 835.97482 23341.29 Loop time of 4.24721 on 1 procs for 1000 steps with 2000 atoms Performance: 20.343 ns/day, 1.180 hours/ns, 235.449 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1593 | 4.1593 | 4.1593 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018861 | 0.018861 | 0.018861 | 0.0 | 0.44 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.058935 | 0.058935 | 0.058935 | 0.0 | 1.39 Other | | 0.01006 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175978 ave 175978 max 175978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175978 Ave neighs/atom = 87.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.913545671179, Press = 0.467953900457443 Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 181000 270.71444 -8169.7351 0 -8099.7849 835.97482 23341.29 182000 267.19349 -8170.096 0 -8101.0555 -1369.1584 23371.575 Loop time of 4.26244 on 1 procs for 1000 steps with 2000 atoms Performance: 20.270 ns/day, 1.184 hours/ns, 234.607 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1747 | 4.1747 | 4.1747 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018603 | 0.018603 | 0.018603 | 0.0 | 0.44 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.059112 | 0.059112 | 0.059112 | 0.0 | 1.39 Other | | 0.01001 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176333 ave 176333 max 176333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176333 Ave neighs/atom = 88.1665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.914727361541, Press = 0.132325941514773 Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 182000 267.19349 -8170.096 0 -8101.0555 -1369.1584 23371.575 183000 269.36371 -8171.6757 0 -8102.0746 -1461.7088 23373.487 Loop time of 4.27012 on 1 procs for 1000 steps with 2000 atoms Performance: 20.234 ns/day, 1.186 hours/ns, 234.185 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1823 | 4.1823 | 4.1823 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018945 | 0.018945 | 0.018945 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.059037 | 0.059037 | 0.059037 | 0.0 | 1.38 Other | | 0.009834 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175782 ave 175782 max 175782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175782 Ave neighs/atom = 87.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.898200385757, Press = -0.0691672146918969 Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 183000 269.36371 -8171.6757 0 -8102.0746 -1461.7088 23373.487 184000 276.2389 -8171.7962 0 -8100.4186 417.69333 23345.382 Loop time of 4.32356 on 1 procs for 1000 steps with 2000 atoms Performance: 19.984 ns/day, 1.201 hours/ns, 231.291 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.235 | 4.235 | 4.235 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018756 | 0.018756 | 0.018756 | 0.0 | 0.43 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.059814 | 0.059814 | 0.059814 | 0.0 | 1.38 Other | | 0.009988 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175800 ave 175800 max 175800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175800 Ave neighs/atom = 87.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.898396845405, Press = 0.00213307637195554 Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 184000 276.2389 -8171.7962 0 -8100.4186 417.69333 23345.382 185000 266.002 -8170.2132 0 -8101.4806 847.5933 23340.421 Loop time of 4.28409 on 1 procs for 1000 steps with 2000 atoms Performance: 20.168 ns/day, 1.190 hours/ns, 233.422 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1955 | 4.1955 | 4.1955 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018867 | 0.018867 | 0.018867 | 0.0 | 0.44 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.059836 | 0.059836 | 0.059836 | 0.0 | 1.40 Other | | 0.009863 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175874 ave 175874 max 175874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175874 Ave neighs/atom = 87.937 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.891778333938, Press = 0.117509615059142 Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 185000 266.002 -8170.2132 0 -8101.4806 847.5933 23340.421 186000 281.633 -8169.6994 0 -8096.928 830.0243 23341.092 Loop time of 4.28558 on 1 procs for 1000 steps with 2000 atoms Performance: 20.161 ns/day, 1.190 hours/ns, 233.340 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1979 | 4.1979 | 4.1979 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018858 | 0.018858 | 0.018858 | 0.0 | 0.44 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.059007 | 0.059007 | 0.059007 | 0.0 | 1.38 Other | | 0.009849 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175964 ave 175964 max 175964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175964 Ave neighs/atom = 87.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.906150363263, Press = 0.0292355392556967 Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 186000 281.633 -8169.6994 0 -8096.928 830.0243 23341.092 187000 272.89968 -8170.47 0 -8099.9551 1281.7654 23334.996 Loop time of 4.2537 on 1 procs for 1000 steps with 2000 atoms Performance: 20.312 ns/day, 1.182 hours/ns, 235.090 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1664 | 4.1664 | 4.1664 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018585 | 0.018585 | 0.018585 | 0.0 | 0.44 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.058941 | 0.058941 | 0.058941 | 0.0 | 1.39 Other | | 0.009758 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175999 ave 175999 max 175999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175999 Ave neighs/atom = 87.9995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.911583472619, Press = 0.168047601929897 Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 187000 272.89968 -8170.47 0 -8099.9551 1281.7654 23334.996 188000 269.40301 -8169.0308 0 -8099.4195 280.56486 23346.694 Loop time of 4.3372 on 1 procs for 1000 steps with 2000 atoms Performance: 19.921 ns/day, 1.205 hours/ns, 230.563 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2479 | 4.2479 | 4.2479 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019239 | 0.019239 | 0.019239 | 0.0 | 0.44 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.060072 | 0.060072 | 0.060072 | 0.0 | 1.39 Other | | 0.009975 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176093 ave 176093 max 176093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176093 Ave neighs/atom = 88.0465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.92708061513, Press = 0.324611892512635 Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 188000 269.40301 -8169.0308 0 -8099.4195 280.56486 23346.694 189000 279.69243 -8171.0909 0 -8098.8209 490.86627 23345.555 Loop time of 4.25298 on 1 procs for 1000 steps with 2000 atoms Performance: 20.315 ns/day, 1.181 hours/ns, 235.129 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1656 | 4.1656 | 4.1656 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0186 | 0.0186 | 0.0186 | 0.0 | 0.44 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.058802 | 0.058802 | 0.058802 | 0.0 | 1.38 Other | | 0.009933 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176338 ave 176338 max 176338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176338 Ave neighs/atom = 88.169 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.926527511853, Press = 0.274804757078365 Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 189000 279.69243 -8171.0909 0 -8098.8209 490.86627 23345.555 190000 275.88203 -8167.0143 0 -8095.7288 -1513.8789 23380.855 Loop time of 4.32281 on 1 procs for 1000 steps with 2000 atoms Performance: 19.987 ns/day, 1.201 hours/ns, 231.331 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2337 | 4.2337 | 4.2337 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018965 | 0.018965 | 0.018965 | 0.0 | 0.44 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.060115 | 0.060115 | 0.060115 | 0.0 | 1.39 Other | | 0.01004 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175905 ave 175905 max 175905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175905 Ave neighs/atom = 87.9525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.93548942972, Press = 0.228011142031633 Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 190000 275.88203 -8167.0143 0 -8095.7288 -1513.8789 23380.855 191000 272.09024 -8170.6262 0 -8100.3206 -3322.1714 23400.193 Loop time of 4.35636 on 1 procs for 1000 steps with 2000 atoms Performance: 19.833 ns/day, 1.210 hours/ns, 229.549 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2666 | 4.2666 | 4.2666 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019046 | 0.019046 | 0.019046 | 0.0 | 0.44 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.060521 | 0.060521 | 0.060521 | 0.0 | 1.39 Other | | 0.01019 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175909 ave 175909 max 175909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175909 Ave neighs/atom = 87.9545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.94525213059, Press = -0.0301412977794314 Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 191000 272.09024 -8170.6262 0 -8100.3206 -3322.1714 23400.193 192000 271.16622 -8168.8975 0 -8098.8305 -1484.7639 23374.347 Loop time of 4.34034 on 1 procs for 1000 steps with 2000 atoms Performance: 19.906 ns/day, 1.206 hours/ns, 230.397 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.252 | 4.252 | 4.252 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018677 | 0.018677 | 0.018677 | 0.0 | 0.43 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.059609 | 0.059609 | 0.059609 | 0.0 | 1.37 Other | | 0.01001 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175538 ave 175538 max 175538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175538 Ave neighs/atom = 87.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.949068971942, Press = -0.229071022547339 Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 192000 271.16622 -8168.8975 0 -8098.8305 -1484.7639 23374.347 193000 267.62533 -8171.3631 0 -8102.2111 -26.883602 23353.853 Loop time of 4.29519 on 1 procs for 1000 steps with 2000 atoms Performance: 20.116 ns/day, 1.193 hours/ns, 232.819 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2065 | 4.2065 | 4.2065 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019119 | 0.019119 | 0.019119 | 0.0 | 0.45 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.059625 | 0.059625 | 0.059625 | 0.0 | 1.39 Other | | 0.009934 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175950 ave 175950 max 175950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175950 Ave neighs/atom = 87.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.943987659928, Press = -0.240570441173397 Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 193000 267.62533 -8171.3631 0 -8102.2111 -26.883602 23353.853 194000 280.51912 -8168.4339 0 -8095.9503 884.19601 23345.982 Loop time of 4.35239 on 1 procs for 1000 steps with 2000 atoms Performance: 19.851 ns/day, 1.209 hours/ns, 229.759 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2629 | 4.2629 | 4.2629 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018907 | 0.018907 | 0.018907 | 0.0 | 0.43 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.060352 | 0.060352 | 0.060352 | 0.0 | 1.39 Other | | 0.01019 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176038 ave 176038 max 176038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176038 Ave neighs/atom = 88.019 Neighbor list builds = 0 Dangerous builds = 0 23354.2539839529 ALL DONE Total wall time: 0:18:24