LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.16485 3.16485 3.16485 Created orthogonal box = (0 0 0) to (31.6485 31.6485 31.6485) 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 = 8.1287 ghost atom cutoff = 8.1287 binsize = 4.06435, 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 0 293.15 -17519.988 0 -17444.24 2552.2627 31699.987 1000 285.86315 -17441.756 0 -17367.891 -1806.0825 31832.144 Loop time of 9.33791 on 1 procs for 1000 steps with 2000 atoms Performance: 9.253 ns/day, 2.594 hours/ns, 107.090 timesteps/s 41.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1292 | 9.1292 | 9.1292 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05824 | 0.05824 | 0.05824 | 0.0 | 0.62 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.13659 | 0.13659 | 0.13659 | 0.0 | 1.46 Other | | 0.01389 | | | 0.15 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 285.86315 -17441.756 0 -17367.891 -1806.0825 31832.144 2000 279.87506 -17438.58 0 -17366.263 3805.2296 31772.98 Loop time of 12.3899 on 1 procs for 1000 steps with 2000 atoms Performance: 6.973 ns/day, 3.442 hours/ns, 80.711 timesteps/s 36.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.133 | 12.133 | 12.133 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037692 | 0.037692 | 0.037692 | 0.0 | 0.30 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.19641 | 0.19641 | 0.19641 | 0.0 | 1.59 Other | | 0.0227 | | | 0.18 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: 174537 ave 174537 max 174537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174537 Ave neighs/atom = 87.2685 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 279.87506 -17438.58 0 -17366.263 3805.2296 31772.98 3000 301.51684 -17448.088 0 -17370.178 -1114.573 31814.702 Loop time of 9.97822 on 1 procs for 1000 steps with 2000 atoms Performance: 8.659 ns/day, 2.772 hours/ns, 100.218 timesteps/s 41.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing bredown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.795 | 9.795 | 9.795 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038816 | 0.038816 | 0.038816 | 0.0 | 0.39 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.091709 | 0.091709 | 0.091709 | 0.0 | 0.92 Other | | 0.0218 | | | 0.22 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: 174826 ave 174826 max 174826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174826 Ave neighs/atom = 87.413 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 277.71008 -17452.286 0 -17380.529 664.00772 31789.47 4000 284.22409 -17450.025 0 -17376.584 1340.4314 31786.556 Loop time of 9.75577 on 1 procs for 1000 steps with 2000 atoms Performance: 8.856 ns/day, 2.710 hours/ns, 102.503 timesteps/s 43.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5375 | 9.5375 | 9.5375 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035826 | 0.035826 | 0.035826 | 0.0 | 0.37 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.15763 | 0.15763 | 0.15763 | 0.0 | 1.62 Other | | 0.02484 | | | 0.25 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: 174508 ave 174508 max 174508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174508 Ave neighs/atom = 87.254 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 284.22409 -17450.025 0 -17376.584 1340.4314 31786.556 5000 257.83731 -17445.488 0 -17378.865 82.313785 31804.154 Loop time of 11.2207 on 1 procs for 1000 steps with 2000 atoms Performance: 7.700 ns/day, 3.117 hours/ns, 89.121 timesteps/s 39.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.038 | 11.038 | 11.038 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033049 | 0.033049 | 0.033049 | 0.0 | 0.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13993 | 0.13993 | 0.13993 | 0.0 | 1.25 Other | | 0.009891 | | | 0.09 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: 174651 ave 174651 max 174651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174651 Ave neighs/atom = 87.3255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 270.79262681171, Press = 159.296153331103 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 257.83731 -17445.488 0 -17378.865 82.313785 31804.154 6000 264.43348 -17444.851 0 -17376.524 -1970.3612 31826.147 Loop time of 10.8569 on 1 procs for 1000 steps with 2000 atoms Performance: 7.958 ns/day, 3.016 hours/ns, 92.107 timesteps/s 41.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.531 | 10.531 | 10.531 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06491 | 0.06491 | 0.06491 | 0.0 | 0.60 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.25085 | 0.25085 | 0.25085 | 0.0 | 2.31 Other | | 0.01017 | | | 0.09 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: 174493 ave 174493 max 174493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174493 Ave neighs/atom = 87.2465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.052749607935, Press = 83.2681963777185 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 264.43348 -17444.851 0 -17376.524 -1970.3612 31826.147 7000 275.60335 -17448.917 0 -17377.703 -51.441634 31803.778 Loop time of 9.69039 on 1 procs for 1000 steps with 2000 atoms Performance: 8.916 ns/day, 2.692 hours/ns, 103.195 timesteps/s 45.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4252 | 9.4252 | 9.4252 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076735 | 0.076735 | 0.076735 | 0.0 | 0.79 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.13481 | 0.13481 | 0.13481 | 0.0 | 1.39 Other | | 0.05359 | | | 0.55 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: 174492 ave 174492 max 174492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174492 Ave neighs/atom = 87.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.562303815723, Press = 31.3138736802746 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 275.60335 -17448.917 0 -17377.703 -51.441634 31803.778 8000 271.50983 -17445.114 0 -17374.958 2412.4317 31780.101 Loop time of 10.8536 on 1 procs for 1000 steps with 2000 atoms Performance: 7.960 ns/day, 3.015 hours/ns, 92.135 timesteps/s 40.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.574 | 10.574 | 10.574 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04442 | 0.04442 | 0.04442 | 0.0 | 0.41 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.19658 | 0.19658 | 0.19658 | 0.0 | 1.81 Other | | 0.03824 | | | 0.35 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: 174456 ave 174456 max 174456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174456 Ave neighs/atom = 87.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.140702518427, Press = 29.3188591791706 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 271.50983 -17445.114 0 -17374.958 2412.4317 31780.101 9000 265.19237 -17447.949 0 -17379.426 297.66377 31798.409 Loop time of 11.5577 on 1 procs for 1000 steps with 2000 atoms Performance: 7.476 ns/day, 3.210 hours/ns, 86.523 timesteps/s 41.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.34 | 11.34 | 11.34 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03087 | 0.03087 | 0.03087 | 0.0 | 0.27 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.17621 | 0.17621 | 0.17621 | 0.0 | 1.52 Other | | 0.01066 | | | 0.09 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: 174592 ave 174592 max 174592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174592 Ave neighs/atom = 87.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.886148252184, Press = 5.09559841918962 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 265.19237 -17447.949 0 -17379.426 297.66377 31798.409 10000 277.26743 -17450.51 0 -17378.866 2105.7437 31777.488 Loop time of 9.22011 on 1 procs for 1000 steps with 2000 atoms Performance: 9.371 ns/day, 2.561 hours/ns, 108.459 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 | 9.0627 | 9.0627 | 9.0627 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021951 | 0.021951 | 0.021951 | 0.0 | 0.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10946 | 0.10946 | 0.10946 | 0.0 | 1.19 Other | | 0.026 | | | 0.28 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: 174629 ave 174629 max 174629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174629 Ave neighs/atom = 87.3145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.044264336663, Press = 13.8790010653573 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 277.26743 -17450.51 0 -17378.866 2105.7437 31777.488 11000 269.58485 -17447.293 0 -17377.634 -1612.4115 31821.037 Loop time of 10.6894 on 1 procs for 1000 steps with 2000 atoms Performance: 8.083 ns/day, 2.969 hours/ns, 93.550 timesteps/s 44.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.451 | 10.451 | 10.451 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04534 | 0.04534 | 0.04534 | 0.0 | 0.42 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.16993 | 0.16993 | 0.16993 | 0.0 | 1.59 Other | | 0.02296 | | | 0.21 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: 174678 ave 174678 max 174678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174678 Ave neighs/atom = 87.339 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.63318167699, Press = 6.86667224521607 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 269.58485 -17447.293 0 -17377.634 -1612.4115 31821.037 12000 275.84424 -17448.816 0 -17377.541 -3379.1721 31838.167 Loop time of 9.92202 on 1 procs for 1000 steps with 2000 atoms Performance: 8.708 ns/day, 2.756 hours/ns, 100.786 timesteps/s 42.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6024 | 9.6024 | 9.6024 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044686 | 0.044686 | 0.044686 | 0.0 | 0.45 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.26549 | 0.26549 | 0.26549 | 0.0 | 2.68 Other | | 0.009436 | | | 0.10 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: 174403 ave 174403 max 174403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174403 Ave neighs/atom = 87.2015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.730823395543, Press = 10.8546557167952 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 275.84424 -17448.816 0 -17377.541 -3379.1721 31838.167 13000 287.07164 -17453.332 0 -17379.155 -431.98907 31801.954 Loop time of 9.28609 on 1 procs for 1000 steps with 2000 atoms Performance: 9.304 ns/day, 2.579 hours/ns, 107.688 timesteps/s 43.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1397 | 9.1397 | 9.1397 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019078 | 0.019078 | 0.019078 | 0.0 | 0.21 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11798 | 0.11798 | 0.11798 | 0.0 | 1.27 Other | | 0.009345 | | | 0.10 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: 174382 ave 174382 max 174382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174382 Ave neighs/atom = 87.191 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.436129430347, Press = 2.54273784049124 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 287.07164 -17453.332 0 -17379.155 -431.98907 31801.954 14000 266.43651 -17447.601 0 -17378.756 -1633.6136 31820.558 Loop time of 9.11523 on 1 procs for 1000 steps with 2000 atoms Performance: 9.479 ns/day, 2.532 hours/ns, 109.707 timesteps/s 46.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8806 | 8.8806 | 8.8806 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03973 | 0.03973 | 0.03973 | 0.0 | 0.44 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.16884 | 0.16884 | 0.16884 | 0.0 | 1.85 Other | | 0.02607 | | | 0.29 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: 174228 ave 174228 max 174228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174228 Ave neighs/atom = 87.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.420644231487, Press = 5.27978973716382 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 266.43651 -17447.601 0 -17378.756 -1633.6136 31820.558 15000 271.17392 -17448.764 0 -17378.695 -890.65453 31810.475 Loop time of 9.01548 on 1 procs for 1000 steps with 2000 atoms Performance: 9.584 ns/day, 2.504 hours/ns, 110.920 timesteps/s 45.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8466 | 8.8466 | 8.8466 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047348 | 0.047348 | 0.047348 | 0.0 | 0.53 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11203 | 0.11203 | 0.11203 | 0.0 | 1.24 Other | | 0.009495 | | | 0.11 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: 174507 ave 174507 max 174507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174507 Ave neighs/atom = 87.2535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.234851359395, Press = 5.24970673896981 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 271.17392 -17448.764 0 -17378.695 -890.65453 31810.475 16000 255.84005 -17444.317 0 -17378.21 -1162.9121 31816.046 Loop time of 8.14816 on 1 procs for 1000 steps with 2000 atoms Performance: 10.604 ns/day, 2.263 hours/ns, 122.727 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 | 8.0371 | 8.0371 | 8.0371 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019167 | 0.019167 | 0.019167 | 0.0 | 0.24 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.066823 | 0.066823 | 0.066823 | 0.0 | 0.82 Other | | 0.0251 | | | 0.31 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: 174451 ave 174451 max 174451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174451 Ave neighs/atom = 87.2255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.351509288667, Press = 3.217401518884 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 255.84005 -17444.317 0 -17378.21 -1162.9121 31816.046 17000 277.06777 -17448.605 0 -17377.013 -1217.8301 31814.189 Loop time of 8.13652 on 1 procs for 1000 steps with 2000 h 2000 atoms Performance: 8.741 ns/day, 2.746 hours/ns, 101.166 timesteps/s 47.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6572 | 9.6572 | 9.6572 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032392 | 0.032392 | 0.032392 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17177 | 0.17177 | 0.17177 | 0.0 | 1.74 Other | | 0.0233 | | | 0.24 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: 174661 ave 174661 max 174661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174661 Ave neighs/atom = 87.3305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.890233875436, Press = -1.461613731621 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 295.49551 -17441.824 0 -17365.471 2016.0389 31788.99 18000 284.13329 -17440.491 0 -17367.074 -2738.315 31839.392 Loop time of 8.95493 on 1 procs for 1000 steps with 2000 atoms Performance: 9.648 ns/day, 2.487 hours/ns, 111.670 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 | 8.7633 | 8.7633 | 8.7633 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05073 | 0.05073 | 0.05073 | 0.0 | 0.57 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.090467 | 0.090467 | 0.090467 | 0.0 | 1.01 Other | | 0.05043 | | | 0.56 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: 174910 ave 174910 max 174910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174910 Ave neighs/atom = 87.455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941451481236, Press = -1.8208652113041 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 284.13329 -17440.491 0 -17367.074 -2738.315 31839.392 19000 299.80959 -17446.458 0 -17368.99 6330.4856 31740.807 Loop time of 8.89972 on 1 procs for 1000 steps with 2000 atoms Performance: 9.708 ns/day, 2.472 hours/ns, 112.363 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 | 8.6884 | 8.6884 | 8.6884 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066433 | 0.066433 | 0.066433 | 0.0 | 0.75 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13467 | 0.13467 | 0.13467 | 0.0 | 1.51 Other | | 0.01021 | | | 0.11 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: 174551 ave 174551 max 174551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174551 Ave neighs/atom = 87.2755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.118936208685, Press = 2.06769390821094 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 299.80959 -17446.458 0 -17368.99 6330.4856 31740.807 20000 291.54069 -17442.886 0 -17367.555 -3003.2544 31842.056 Loop time of 9.56121 on 1 procs for 1000 steps with 2000 atoms Performance: 9.037 ns/day, 2.656 hours/ns, 104.589 timesteps/s 48.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3839 | 9.3839 | 9.3839 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053725 | 0.053725 | 0.053725 | 0.0 | 0.56 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.11276 | 0.11276 | 0.11276 | 0.0 | 1.18 Other | | 0.01083 | | | 0.11 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: 174927 ave 174927 max 174927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174927 Ave neighs/atom = 87.4635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.087869061863, Press = -3.30740697672293 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 291.54069 -17442.886 0 -17367.555 -3003.2544 31842.056 21000 296.05284 -17443.059 0 -17366.561 1523.9853 31792.96 Loop time of 8.98123 on 1 procs for 1000 steps with 2000 atoms Performance: 9.620 ns/day, 2.495 hours/ns, 111.343 timesteps/s 53.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7431 | 8.7431 | 8.7431 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022824 | 0.022824 | 0.022824 | 0.0 | 0.25 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.1721 | 0.1721 | 0.1721 | 0.0 | 1.92 Other | | 0.04318 | | | 0.48 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: 174499 ave 174499 max 174499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174499 Ave neighs/atom = 87.2495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.073782853524, Press = 1.49210650193576 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 296.05284 -17443.059 0 -17366.561 1523.9853 31792.96 22000 293.55238 -17445.342 0 -17369.491 -3460.8132 31843.269 Loop time of 9.56814 on 1 procs for 1000 steps with 2000 atoms Performance: 9.030 ns/day, 2.658 hours/ns, 104.514 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3725 | 9.3725 | 9.3725 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054105 | 0.054105 | 0.054105 | 0.0 | 0.57 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.1308 | 0.1308 | 0.1308 | 0.0 | 1.37 Other | | 0.01075 | | | 0.11 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 0ighs: 174956 ave 174956 max 174956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174956 Ave neighs/atom = 87.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.857939167685, Press = 2.65364679870147 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 332.38273 -17432.344 0 -17346.459 3824.781 31784.516 23000 336.95219 -17432.475 0 -17345.409 1391.9267 31810.546 Loop time of 9.01496 on 1 procs for 1000 steps with 2000 atoms Performance: 9.584 ns/day, 2.504 hours/ns, 110.927 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8797 | 8.8797 | 8.8797 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030614 | 0.030614 | 0.030614 | 0.0 | 0.34 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.094049 | 0.094049 | 0.094049 | 0.0 | 1.04 Other | | 0.01054 | | | 0.12 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: 175378 ave 175378 max 175378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175378 Ave neighs/atom = 87.689 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.875581594528, Press = -0.20862206118864 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 336.95219 -17432.475 0 -17345.409 1391.9267 31810.546 24000 334.19048 -17433.412 0 -17347.06 1903.0786 31804.492 Loop time of 9.0007 on 1 procs for 1000 steps with 2000 atoms Performance: 9.599 ns/day, 2.500 hours/ns, 111.102 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7703 | 8.7703 | 8.7703 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021838 | 0.021838 | 0.021838 | 0.0 | 0.24 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.1595 | 0.1595 | 0.1595 | 0.0 | 1.77 Other | | 0.04906 | | | 0.55 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: 175132 ave 175132 max 175132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175132 Ave neighs/atom = 87.566 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.87530670427, Press = 1.2126333060485 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 334.19048 -17433.412 0 -17347.06 1903.0786 31804.492 25000 344.71413 -17432.301 0 -17343.23 627.40883 31819.736 Loop time of 8.43482 on 1 procs for 1000 steps with 2000 atoms Performance: 10.243 ns/day, 2.343 hours/ns, 118.556 timesteps/s 53.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2847 | 8.2847 | 8.2847 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061997 | 0.061997 | 0.061997 | 0.0 | 0.74 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.077662 | 0.077662 | 0.077662 | 0.0 | 0.92 Other | | 0.01042 | | | 0.12 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: 175164 ave 175164 max 175164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175164 Ave neighs/atom = 87.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.999641607382, Press = 1.42220006446913 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 344.71413 -17432.301 0 -17343.23 627.40883 31819.736 26000 324.83039 -17432.407 0 -17348.474 -448.10297 31829.624 Loop time of 7.08882 on 1 procs for 1000 steps with 2000 atoms Performance: 12.188 ns/day, 1.969 hours/ns, 141.067 timesteps/s 62.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9754 | 6.9754 | 6.9754 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02113 | 0.02113 | 0.02113 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.065588 | 0.065588 | 0.065588 | 0.0 | 0.93 Other | | 0.02671 | | | 0.38 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: 175123 ave 175123 max 175123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175123 Ave neighs/atom = 87.5615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.057296495599, Press = 1.39361380902563 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 324.83039 -17432.407 0 -17348.474 -448.10297 31829.624 27000 324.51535 -17430.584 0 -17346.732 2519.1072 31800.457 Loop time of 6.99875 on 1 procs for 1000 steps with 2000 atoms Performance: 12.345 ns/day, 1.944 hours/ns, 142.883 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 | 6.8928 | 6.8928 | 6.8928 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019696 | 0.019696 | 0.019696 | 0.0 | 0.28 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.075449 | 0.075449 | 0.075449 | 0.0 | 1.08 Other | | 0.01078 | | | 0.15 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: 175084 ave 175084 max 175084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175084 Ave neighs/atom = 87.542 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.193970008267, Press = 2.15314592525432 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 324.51535 -17430.584 0 -17346.732 2519.1072 31800.457 28000 343.14814 -17432.9 0 -17344.234 2797.0737 31796.27 Loop time of 6.2128 on 1 procs for 1000 steps with 2000 atoms Performance: 13.907 ns/day, 1.726 hours/ns, 160.958 timesteps/s 66.8% CPU use with 1 MPI tasks x no OpenMP threaads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2156 | 6.2156 | 6.2156 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025002 | 0.025002 | 0.025002 | 0.0 | 0.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.067919 | 0.067919 | 0.067919 | 0.0 | 1.07 Other | | 0.0102 | | | 0.16 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: 174611 ave 174611 max 174611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174611 Ave neighs/atom = 87.3055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.72895577605, Press = 3.90887913613505 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 275.80378 -17445.817 0 -17374.551 3483.2063 31766.732 29000 273.73743 -17450.695 0 -17379.964 924.95796 31788.756 Loop time of 5.94328 on 1 procs for 1000 steps with 2000 atoms Performance: 14.537 ns/day, 1.651 hours/ns, 168.257 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 | 5.8219 | 5.8219 | 5.8219 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045333 | 0.045333 | 0.045333 | 0.0 | 0.76 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.065889 | 0.065889 | 0.065889 | 0.0 | 1.11 Other | | 0.01018 | | | 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: 174882 ave 174882 max 174882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174882 Ave neighs/atom = 87.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.761828503261, Press = 0.565954921961998 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 273.73743 -17450.695 0 -17379.964 924.95796 31788.756 30000 273.14636 -17446.463 0 -17375.884 -2206.1307 31827.081 Loop time of 6.07695 on 1 procs for 1000 steps with 2000 atoms Performance: 14.218 ns/day, 1.688 hours/ns, 164.556 timesteps/s 70.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9785 | 5.9785 | 5.9785 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019916 | 0.019916 | 0.019916 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.068882 | 0.068882 | 0.068882 | 0.0 | 1.13 Other | | 0.009646 | | | 0.16 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: 174497 ave 174497 max 174497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174497 Ave neighs/atom = 87.2485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.869013279458, Press = 2.31957115034507 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 273.14636 -17446.463 0 -17375.884 -2206.1307 31827.081 31000 272.40913 -17448.757 0 -17378.369 -1336.6466 31816.395 Loop time of 5.71825 on 1 procs for 1000 steps with 2000 atoms Performance: 15.110 ns/day, 1.588 hours/ns, 174.879 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 | 5.5662 | 5.5662 | 5.5662 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057218 | 0.057218 | 0.057218 | 0.0 | 1.00 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.084939 | 0.084939 | 0.084939 | 0.0 | 1.49 Other | | 0.009895 | | | 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: 174449 ave 174449 max 174449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174449 Ave neighs/atom = 87.2245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.898753319932, Press = 1.99584835941655 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 272.40913 -17448.757 0 -17378.369 -1336.6466 31816.395 32000 289.14652 -17448.464 0 -17373.751 1468.1101 31787.353 Loop time of 6.00125 on 1 procs for 1000 steps with 2000 atoms Performance: 14.397 ns/day, 1.667 hours/ns, 166.632 timesteps/s 77.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8709 | 5.8709 | 5.8709 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037244 | 0.037244 | 0.037244 | 0.0 | 0.62 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.082759 | 0.082759 | 0.082759 | 0.0 | 1.38 Other | | 0.01034 | | | 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: 174301 ave 174301 max 174301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174301 Ave neighs/atom = 87.1505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.941151816094, Press = 2.41885046085164 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 289.14652 -17448.464 0 -17373.751 1468.1101 31787.353 33000 263.9303 -17447.485 0 -17379.288 301.67788 31797.368 Loop time of 6.75748 on 1 procs for 1000 steps with 2000 atoms Performance: 12.786 ns/day, 1.877 hours/ns, 147.984 timesteps/s 68.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6134 | 6.6134 | 6.6134 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021626 | 0.021626 | 0.021626 | 0.0 | 0.32 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11218 | 0.11218 | 0.11218 | 0.0 | 1.66 Other | | 0.0103 | | | 0.15 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: 174593 ave 174593 max 174593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174593 Ave neighs/atom = 87.2965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.991057176704, Press = 1.44801251440496 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 263.9303 -17447.485 0 -17379.288 301.67788 31797.368 34000 288.10865 -17448.971 0 -17374.527 -8.9706891 31801.296 Loop time of 6.01088 on 1 procs for 1000 steps with 2000 atoms Performance: 14.374 ns/day, 1.670 hours/ns, 166.365 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 | 5.9196 | 5.9196 | 5.9196 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01965 | 0.01965 | 0.01965 | 0.0 | 0.33 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.061926 | 0.061926 | 0.061926 | 0.0 | 1.03 Other | | 0.009661 | | | 0.16 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: 174778 ave 174778 max 174778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174778 Ave neighs/atom = 87.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.073544505216, Press = 0.786444657534624 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 288.10865 -17448.971 0 -17374.527 -8.9706891 31801.296 35000 268.09157 -17448.312 0 -17379.04 -1916.7274 31821.42 Loop time of 7.03204 on 1 procs for 1000 steps with 2000 atoms Performance: 12.287 ns/day, 1.953 hours/ns, 142.206 timesteps/s 61.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9114 | 6.9114 | 6.9114 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032522 | 0.032522 | 0.032522 | 0.0 | 0.46 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.078448 | 0.078448 | 0.078448 | 0.0 | 1.12 Other | | 0.009664 | | | 0.14 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: 174646 ave 174646 max 174646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174646 Ave neighs/atom = 87.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.118166342771, Press = 0.610813803754393 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 268.09157 -17448.312 0 -17379.04 -1916.7274 31821.42 36000 283.33528 -17447.628 0 -17374.417 -614.59862 31809.814 Loop time of 6.68162 on 1 procs for 1000 steps with 2000 atoms Performance: 12.931 ns/day, 1.856 hours/ns, 149.664 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 | 6.5781 | 6.5781 | 6.5781 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0198 | 0.0198 | 0.0198 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.062501 | 0.062501 | 0.062501 | 0.0 | 0.94 Other | | 0.02117 | | | 0.32 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: 174525 ave 174525 max 174525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174525 Ave neighs/atom = 87.2625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186191908794, Press = 2.42388687048437 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 283.33528 -17447.628 0 -17374.417 -614.59862 31809.814 37000 270.59369 -17449.203 0 -17379.284 -395.19955 31805.335 Loop time of 8.11133 on 1 procs for 1000 steps with 2000 atoms Performance: 10.652 ns/day, 2.253 hours/ns, 123.284 timesteps/s 56.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9306 | 7.9306 | 7.9306 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025833 | 0.025833 | 0.025833 | 0.0 | 0.32 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.13235 | 0.13235 | 0.13235 | 0.0 | 1.63 Other | | 0.02256 | | | 0.28 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: 174601 ave 174601 max 174601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174601 Ave neighs/atom = 87.3005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.224811784812, Press = 2.03315737346444 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 270.59369 -17449.203 0 -17379.284 -395.19955 31805.335 38000 280.49064 -17449.019 0 -17376.543 1015.944 31791.027 Loop time of 6.57796 on 1 procs for 1000 steps with 2000 atoms Performance: 13.135 ns/day, 1.827 hours/ns, 152.023 timesteps/s 67.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4395 | 6.4395 | 6.4395 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038544 | 0.038544 | 0.038544 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.089941 | 0.089941 | 0.089941 | 0.0 | 1.37 Other | | 0.009958 | | | 0.15 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: 174492 ave 174492 max 174492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174492 Ave neighs/atom = 87.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.298535929631, Press = 1.23158936953237 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 280.49064 -17449.019 0 -17376.543 1015.944 31791.027 39000 263.00861 -17448.621 0 -17380.661 -3129.0817 31832.281 Loop time of 5.86299 on 1 procs for 1000 steps with 2000 atoms Performance: 14.737 ns/day, 1.629 hours/ns, 170.561 timesteps/s 75.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ---------- --------------------------------------------------------------- Pair | 4.4864 | 4.4864 | 4.4864 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024979 | 0.024979 | 0.024979 | 0.0 | 0.54 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.079304 | 0.079304 | 0.079304 | 0.0 | 1.72 Other | | 0.009503 | | | 0.21 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: 174779 ave 174779 max 174779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174779 Ave neighs/atom = 87.3895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.90003579296, Press = -0.271181354428154 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 315.73799 -17437.599 0 -17356.015 -3846.4877 31856.974 40000 311.36027 -17439.51 0 -17359.058 775.37959 31807.641 Loop time of 5.4258 on 1 procs for 1000 steps with 2000 atoms Performance: 15.924 ns/day, 1.507 hours/ns, 184.305 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 | 5.3241 | 5.3241 | 5.3241 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018895 | 0.018895 | 0.018895 | 0.0 | 0.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.07356 | 0.07356 | 0.07356 | 0.0 | 1.36 Other | | 0.009268 | | | 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: 174713 ave 174713 max 174713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174713 Ave neighs/atom = 87.3565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.87808690341, Press = -2.63169597202794 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 311.36027 -17439.51 0 -17359.058 775.37959 31807.641 41000 306.77094 -17435.072 0 -17355.805 3476.1062 31782.617 Loop time of 6.48318 on 1 procs for 1000 steps with 2000 atoms Performance: 13.327 ns/day, 1.801 hours/ns, 154.245 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 | 6.3822 | 6.3822 | 6.3822 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03075 | 0.03075 | 0.03075 | 0.0 | 0.47 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.060843 | 0.060843 | 0.060843 | 0.0 | 0.94 Other | | 0.009399 | | | 0.14 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: 174828 ave 174828 max 174828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174828 Ave neighs/atom = 87.414 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.945062217939, Press = 0.167001983017569 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 306.77094 -17435.072 0 -17355.805 3476.1062 31782.617 42000 311.23751 -17440.627 0 -17360.206 635.59941 31806.178 Loop time of 6.11673 on 1 procs for 1000 steps with 2000 atoms Performance: 14.125 ns/day, 1.699 hours/ns, 163.486 timesteps/s 71.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9715 | 5.9715 | 5.9715 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020596 | 0.020596 | 0.020596 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11474 | 0.11474 | 0.11474 | 0.0 | 1.88 Other | | 0.009838 | | | 0.16 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: 175140 ave 175140 max 175140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175140 Ave neighs/atom = 87.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.925343887335, Press = 0.915296905527265 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 311.23751 -17440.627 0 -17360.206 635.59941 31806.178 43000 312.4963 -17437.172 0 -17356.425 -296.3434 31821.55 Loop time of 4.94568 on 1 procs for 1000 steps with 2000 atoms Performance: 17.470 ns/day, 1.374 hours/ns, 202.197 timesteps/s 83.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8173 | 4.8173 | 4.8173 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035573 | 0.035573 | 0.035573 | 0.0 | 0.72 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.073048 | 0.073048 | 0.073048 | 0.0 | 1.48 Other | | 0.01975 | | | 0.40 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: 174836 ave 174836 max 174836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174836 Ave neighs/atom = 87.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.842967139693, Press = 1.22220003933493 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 312.4963 -17437.172 0 -17356.425 -296.3434 31821.55 44000 306.22515 -17438.987 0 -17359.861 -1870.616 31834.695 Loop time of 6.27804 on 1 procs for 1000 steps with 2000 atoms Performance: 13.762 ns/day, 1.744 hours/ns, 159.285 timesteps/s 66.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1551 | 6.1551 | 6.1551 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019532 | 0.019532 | 0.019532 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.093967 | 0.093967 | 0.093967 | 0.0 | 1.50 Other | | 0.00941 | | | 0.15 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: 174923 ave 174923 max 174923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174923 Ave neighs/atom = 87.4615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.834056993733, Press = 1.3599504835455 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 306.22515 -17438.987 0 -17359.861 -1870.616 31834.695 45000 315.90278 -17436.467 0 -17354.841 -181.41008 31819.79 Loop time of 5.94963 on 1 procs for 1000 steps with 2000 atoms Performance: 14.522 ns/day, 1.653 hours/ns, 168.078 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 | 5.844 | 5.844 | 5.844 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022785 | 0.022785 | 0.022785 | 0.0 | 0.38 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.072237 | 0.072237 | 0.072237 | 0.0 | 1.21 Other | | 0.01059 | | | 0.18 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: 174687 ave 174687 max 174687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174687 Ave neighs/atom = 87.3435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.849669739975, Press = 0.129943765286938 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 315.90278 -17436.467 0 -17354.841 -181.41008 31819.79 46000 312.54013 -17439.418 0 -17358.66 -582.61853 31820.843 Loop time of 6.82614 on 1 procs for 1000 steps with 2000 atoms Performance: 12.657 ns/day, 1.896 hours/ns, 146.496 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 | 6.6754 | 6.6754 | 6.6754 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022905 | 0.022905 | 0.022905 | 0.0 | 0.34 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11721 | 0.11721 | 0.11721 | 0.0 | 1.72 Other | | 0.01059 | | | 0.16 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: 174908 ave 174908 max 174908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174908 Ave neighs/atom = 87.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.881427431834, Press = -1.8128583730147 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 312.54013 -17439.418 0 -17358.66 -582.61853 31820.843 47000 319.91859 -17438.274 0 -17355.61 3907.383 31776.782 Loop time of 6.78461 on 1 procs for 1000 steps with 2000 atoms Performance: 12.735 ns/day, 1.885 hours/ns, 147.392 timesteps/s 67.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.64 | 6.64 | 6.64 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021616 | 0.021616 | 0.021616 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.096487 | 0.096487 | 0.096487 | 0.0 | 1.42 Other | | 0.0265 | | | 0.39 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: 174849 ave 174849 max 174849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174849 Ave neighs/atom = 87.4245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.888096666333, Press = -0.13337559829324 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 319.91859 -17438.274 0 -17355.61 3907.383 31776.782 48000 306.1647 -17437.259 0 -17358.149 1743.1318 31799.539 Loop time of 5.64711 on 1 procs for 1000 steps with 2000 atoms Performance: 15.300 ns/day, 1.569 hours/ns, 177.082 timesteps/s 72.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5476 | 5.5476 | 5.5476 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018844 | 0.018844 | 0.018844 | 0.0 | 0.33 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.071313 | 0.071313 | 0.071313 | 0.0 | 1.26 Other | | 0.009382 | | | 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: 175071 ave 175071 max 175071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175071 Ave neighs/atom = 87.5355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.888519693627, Press = 0.734215207482873 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 306.1647 -17437.259 0 -17358.149 1743.1318 31799.539 49000 313.36586 -17434.992 0 -17354.021 -1446.1418 31835.009 Loop time of 4.95369 on 1 procs for 1000 steps with 2000 atoms Performance: 17.442 ns/day, 1.376 hours/ns, 201.870 timesteps/s 83.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8629 | 4.8629 | 4.8629 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020014 | 0.020014 | 0.020014 | 0.0 | 0.40 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.061095 | 0.061095 | 0.061095 | 0.0 | 1.23 Other | | 0.00967 | | | 0.20 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: 175007 ave 175007 max 175007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175007 Ave neighs/atom = 87.5035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.939233799491, Press = 0.92423703209156 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 313.36586 -17434.992 0 -17354.021 -1446.1418 31835.009 50000 300.12498 -17436.463 0 -17358.913 -1721.6588 31836.563 Loop time of 4.09193 on 1 procs for 1000 steps with 2000 atoms Performance: 21.115 ns/day, 1.137 hours/ns, 244.383 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 | 4.0022 | 4.0022 | 4.0022 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019411 | 0.019411 | 0.019411 | 0.0 | 0.47 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.060701 | 0.060701 | 0.060701 | 0.0 | 1.48 Other | | 0.009609 | | | 0.23 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: 174920 ave 174920 max 174920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174920 Ave neighs/atom = 87.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.959401905728, Press = 0.40884891478692 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 300.12498 -17436.463 0 -17358.913 -1721.6588 31836.563 51000 308.65832 -17436.214 0 -17356.459 -4238.9113 31863.392 Loop time of 4.04375 on 1 procs for 1000 steps with 2000 atoms Performance: 21.366 ns/day, 1.123 hours/ns, 247.295 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 | 3.9558 | 3.9558 | 3.9558 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019466 | 0.019466 | 0.019466 | 0.0 | 0.48 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.059087 | 0.059087 | 0.059087 | 0.0 | 1.46 Other | | 0.009354 | | | 0.23 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: 174710 ave 174710 max 174710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174710 Ave neighs/atom = 87.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.935334248836, Press = -1.63262593459821 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 308.65832 -17436.214 0 -17356.459 -4238.9113 31863.392 52000 307.72533 -17438.143 0 -17358.629 1824.376 31796.561 Loop time of 4.1132 on 1 procs for 1000 steps with 2000 atoms Performance: 21.006 ns/day, 1.143 hours/ns, 243.120 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 | 4.0232 | 4.0232 | 4.0232 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019634 | 0.019634 | 0.019634 | 0.0 | 0.48 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.060735 | 0.060735 | 0.060735 | 0.0 | 1.48 Other | | 0.009592 | | | 0.23 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: 174604 ave 174604 max 174604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174604 Ave neighs/atom = 87.302 Neighbor list builds = 0 Dangerous builds = 0 31816.5884363157 ALL DONE Total wall time: 0:06:23