LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.43095 5.43095 5.43095 Created orthogonal box = (0 0 0) to (54.3095 54.3095 54.3095) 1 by 1 by 1 MPI processor grid Created 8000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.247 | 4.247 | 4.247 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -34691.2 0 -34346.739 2296.8634 160187.03 1000 345.96285 -34330.182 0 -33972.473 347.62526 160798.81 Loop time of 49.0857 on 1 procs for 1000 steps with 8000 atoms Performance: 1.760 ns/day, 13.635 hours/ns, 20.373 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 | 48.75 | 48.75 | 48.75 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044745 | 0.044745 | 0.044745 | 0.0 | 0.09 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.26076 | 0.26076 | 0.26076 | 0.0 | 0.53 Other | | 0.03059 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 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) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 345.96285 -34330.182 0 -33972.473 347.62526 160798.81 2000 317.52277 -34337.021 0 -34008.718 -745.5159 160927.76 Loop time of 45.5256 on 1 procs for 1000 steps with 8000 atoms Performance: 1.898 ns/day, 12.646 hours/ns, 21.966 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 | 45.247 | 45.247 | 45.247 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030732 | 0.030732 | 0.030732 | 0.0 | 0.07 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.21764 | 0.21764 | 0.21764 | 0.0 | 0.48 Other | | 0.03003 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275714 ave 275714 max 275714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275714 Ave neighs/atom = 34.4642 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) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 317.52277 -34337.021 0 -34008.718 -745.5159 160927.76 3000 332.12529 -34337.999 0 -33994.597 -344.77444 160860.72 Loop time of 41.2149 on 1 procs for 1000 steps with 8000 atoms Performance: 2.096 ns/day, 11.449 hours/ns, 24.263 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 | 40.961 | 40.961 | 40.961 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027797 | 0.027797 | 0.027797 | 0.0 | 0.07 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.19652 | 0.19652 | 0.19652 | 0.0 | 0.48 Other | | 0.03007 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275206 ave 275206 max 275206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275206 Ave neighs/atom = 34.4008 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) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 332.12529 -34337.999 0 -33994.597 -344.77444 160860.72 4000 332.69431 -34341.416 0 -33997.426 261.62299 160775.75 Loop time of 37.9832 on 1 procs for 1000 steps with 8000 atoms Performance: 2.275 ns/day, 10.551 hours/ns, 26.327 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 | 37.747 | 37.747 | 37.747 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025393 | 0.025393 | 0.025393 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17784 | 0.17784 | 0.17784 | 0.0 | 0.47 Other | | 0.03284 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275394 ave 275394 max 275394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275394 Ave neighs/atom = 34.4243 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) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 332.69431 -34341.416 0 -33997.426 261.62299 160775.75 5000 333.9794 -34344.243 0 -33998.924 333.9046 160764.94 Loop time of 38.4195 on 1 procs for 1000 steps with 8000 atoms Performance: 2.249 ns/day, 10.672 hours/ns, 26.028 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 | 38.175 | 38.175 | 38.175 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026208 | 0.026208 | 0.026208 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.18192 | 0.18192 | 0.18192 | 0.0 | 0.47 Other | | 0.03654 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275492 ave 275492 max 275492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275492 Ave neighs/atom = 34.4365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 335.200337310697, Press = -264.917646020543 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 333.9794 -34344.243 0 -33998.924 333.9046 160764.94 6000 347.23471 -34352.226 0 -33993.202 -492.20308 160901.75 Loop time of 37.9837 on 1 procs for 1000 steps with 8000 atoms Performance: 2.275 ns/day, 10.551 hours/ns, 26.327 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 | 37.743 | 37.743 | 37.743 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025732 | 0.025732 | 0.025732 | 0.0 | 0.07 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.18238 | 0.18238 | 0.18238 | 0.0 | 0.48 Other | | 0.03248 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275406 ave 275406 max 275406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275406 Ave neighs/atom = 34.4258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.69749472567, Press = -32.0051217710517 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 347.23471 -34352.226 0 -33993.202 -492.20308 160901.75 7000 338.6099 -34354.103 0 -34003.997 -329.20857 160874.37 Loop time of 38.1348 on 1 procs for 1000 steps with 8000 atoms Performance: 2.266 ns/day, 10.593 hours/ns, 26.223 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 | 37.896 | 37.896 | 37.896 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025528 | 0.025528 | 0.025528 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18055 | 0.18055 | 0.18055 | 0.0 | 0.47 Other | | 0.03257 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275042 ave 275042 max 275042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275042 Ave neighs/atom = 34.3802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.063388947365, Press = -2.08290172420348 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 338.6099 -34354.103 0 -34003.997 -329.20857 160874.37 8000 334.99344 -34341.242 0 -33994.875 859.39244 160682.63 Loop time of 38.0879 on 1 procs for 1000 steps with 8000 atoms Performance: 2.268 ns/day, 10.580 hours/ns, 26.255 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 | 37.85 | 37.85 | 37.85 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025601 | 0.025601 | 0.025601 | 0.0 | 0.07 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.17991 | 0.17991 | 0.17991 | 0.0 | 0.47 Other | | 0.0326 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274990 ave 274990 max 274990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274990 Ave neighs/atom = 34.3738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.13036693671, Press = 2.13700713919873 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 334.99344 -34341.242 0 -33994.875 859.39244 160682.63 9000 337.98582 -34350.611 0 -34001.15 945.36049 160658.57 Loop time of 38.0922 on 1 procs for 1000 steps with 8000 atoms Performance: 2.268 ns/day, 10.581 hours/ns, 26.252 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 | 37.85 | 37.85 | 37.85 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025374 | 0.025374 | 0.025374 | 0.0 | 0.07 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1844 | 0.1844 | 0.1844 | 0.0 | 0.48 Other | | 0.03271 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275614 ave 275614 max 275614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275614 Ave neighs/atom = 34.4517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.073637120548, Press = -7.42448673136883 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 337.98582 -34350.611 0 -34001.15 945.36049 160658.57 10000 339.94895 -34346.641 0 -33995.15 -163.27983 160850.9 Loop time of 37.9126 on 1 procs for 1000 steps with 8000 atoms Performance: 2.279 ns/day, 10.531 hours/ns, 26.376 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 | 37.671 | 37.671 | 37.671 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025659 | 0.025659 | 0.025659 | 0.0 | 0.07 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.18292 | 0.18292 | 0.18292 | 0.0 | 0.48 Other | | 0.03255 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275538 ave 275538 max 275538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275538 Ave neighs/atom = 34.4423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.12125211914, Press = -5.72525385186135 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 339.94895 -34346.641 0 -33995.15 -163.27983 160850.9 11000 329.73332 -34335.981 0 -33995.052 -462.43113 160895.41 Loop time of 38.0442 on 1 procs for 1000 steps with 8000 atoms Performance: 2.271 ns/day, 10.568 hours/ns, 26.285 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 | 37.802 | 37.802 | 37.802 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025297 | 0.025297 | 0.025297 | 0.0 | 0.07 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18477 | 0.18477 | 0.18477 | 0.0 | 0.49 Other | | 0.03237 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275294 ave 275294 max 275294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275294 Ave neighs/atom = 34.4117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.024899245294, Press = -3.42582606455776 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 329.73332 -34335.981 0 -33995.052 -462.43113 160895.41 12000 335.59179 -34346.5 0 -33999.514 -64.629411 160823.82 Loop time of 38.0479 on 1 procs for 1000 steps with 8000 atoms Performance: 2.271 ns/day, 10.569 hours/ns, 26.283 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 | 37.803 | 37.803 | 37.803 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025145 | 0.025145 | 0.025145 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.18671 | 0.18671 | 0.18671 | 0.0 | 0.49 Other | | 0.0325 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275576 ave 275576 max 275576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275576 Ave neighs/atom = 34.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.240959249899, Press = -1.13959874767015 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 335.59179 -34346.5 0 -33999.514 -64.629411 160823.82 13000 332.83082 -34342.334 0 -33998.203 180.13016 160773.4 Loop time of 37.4945 on 1 procs for 1000 steps with 8000 atoms Performance: 2.304 ns/day, 10.415 hours/ns, 26.671 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 | 37.255 | 37.255 | 37.255 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024103 | 0.024103 | 0.024103 | 0.0 | 0.06 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18175 | 0.18175 | 0.18175 | 0.0 | 0.48 Other | | 0.03322 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275306 ave 275306 max 275306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275306 Ave neighs/atom = 34.4132 Neighbor list builds = 0 Dangerous builds = 0 160816.760894051 ALL DONE Total wall time: 08938093227 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 313.60385 -34362.749 0 -34038.498 -403.10498 160834.14 14000 310.88967 -34351.703 0 -34030.258 30.645383 160777.43 Loop time of 36.402 on 1 procs for 1000 steps with 8000 atoms Performance: 2.373 ns/day, 10.112 hours/ns, 27.471 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 | 36.17 | 36.17 | 36.17 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024167 | 0.024167 | 0.024167 | 0.0 | 0.07 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.17771 | 0.17771 | 0.17771 | 0.0 | 0.49 Other | | 0.03016 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274958 ave 274958 max 274958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274958 Ave neighs/atom = 34.3698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.218675454573, Press = -4.7473598836392 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 310.88967 -34351.703 0 -34030.258 30.645383 160777.43 15000 306.29359 -34360.904 0 -34044.211 -271.95098 160814.8 Loop time of 36.4408 on 1 procs for 1000 steps with 8000 atoms Performance: 2.371 ns/day, 10.122 hours/ns, 27.442 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 | 36.21 | 36.21 | 36.21 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023933 | 0.023933 | 0.023933 | 0.0 | 0.07 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.17621 | 0.17621 | 0.17621 | 0.0 | 0.48 Other | | 0.03046 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275284 ave 275284 max 275284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275284 Ave neighs/atom = 34.4105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.316323519229, Press = -3.37187002561612 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 306.29359 -34360.904 0 -34044.211 -271.95098 160814.8 16000 316.78815 -34366.949 0 -34039.405 -45.109699 160790.18 Loop time of 36.2222 on 1 procs for 1000 steps with 8000 atoms Performance: 2.385 ns/day, 10.062 hours/ns, 27.607 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 | 35.99 | 35.99 | 35.99 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023853 | 0.023853 | 0.023853 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17839 | 0.17839 | 0.17839 | 0.0 | 0.49 Other | | 0.03039 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275082 ave 275082 max 275082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275082 Ave neighs/atom = 34.3852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.372264330285, Press = -2.40626743172307 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 316.78815 -34366.949 0 -34039.405 -45.109699 160790.18 17000 308.88411 -34364.994 0 -34045.622 -182.11735 160804.95 Loop time of 36.4426 on 1 procs for 1000 steps with 8000 atoms Performance: 2.371 ns/day, 10.123 hours/ns, 27.440 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 | 36.212 | 36.212 | 36.212 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023551 | 0.023551 | 0.023551 | 0.0 | 0.06 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.1767 | 0.1767 | 0.1767 | 0.0 | 0.48 Other | | 0.03034 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274910 ave 274910 max 274910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274910 Ave neighs/atom = 34.3638 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.35475083708, Press = -2.02601076366314 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 308.88411 -34364.994 0 -34045.622 -182.11735 160804.95 18000 319.23857 -34367.64 0 -34037.562 -303.16974 160837.55 Loop time of 36.3626 on 1 procs for 1000 steps with 8000 atoms Performance: 2.376 ns/day, 10.101 hours/ns, 27.501 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 | 36.11 | 36.11 | 36.11 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023925 | 0.023925 | 0.023925 | 0.0 | 0.07 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.19859 | 0.19859 | 0.19859 | 0.0 | 0.55 Other | | 0.02995 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274974 ave 274974 max 274974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274974 Ave neighs/atom = 34.3717 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.252272746195, Press = -1.07875601662689 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 319.23857 -34367.64 0 -34037.562 -303.16974 160837.55 19000 311.48579 -34370.682 0 -34048.621 -287.0369 160826 Loop time of 36.2788 on 1 procs for 1000 steps with 8000 atoms Performance: 2.382 ns/day, 10.077 hours/ns, 27.564 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 | 36.049 | 36.049 | 36.049 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02309 | 0.02309 | 0.02309 | 0.0 | 0.06 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.17548 | 0.17548 | 0.17548 | 0.0 | 0.48 Other | | 0.03072 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274874 ave 274874 max 274874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274874 Ave neighs/atom = 34.3593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.171713496158, Press = -0.573213040778971 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 311.48579 -34370.682 0 -34048.621 -287.0369 160826 20000 312.0999 -34360.516 0 -34037.82 15.269923 160781.01 Loop time of 36.3256 on 1 procs for 1000 steps with 8000 atoms Performance: 2.378 ns/day, 10.090 hours/ns, 27.529 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 | 36.098 | 36.098 | 36.098 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022625 | 0.022625 | 0.022625 | 0.0 | 0.06 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17399 | 0.17399 | 0.17399 | 0.0 | 0.48 Other | | 0.03075 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274774 ave 274774 max 274774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274774 Ave neighs/atom = 34.3468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.088399478728, Press = -1.46152343997331 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 312.0999 -34360.516 0 -34037.82 15.269923 160781.01 21000 308.77054 -34367.251 0 -34047.997 109.99475 160757.92 Loop time of 36.0137 on 1 procs for 1000 steps with 8000 atoms Performance: 2.399 ns/day, 10.004 hours/ns, 27.767 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 | 35.785 | 35.785 | 35.785 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022029 | 0.022029 | 0.022029 | 0.0 | 0.06 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17526 | 0.17526 | 0.17526 | 0.0 | 0.49 Other | | 0.03098 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275034 ave 275034 max 275034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275034 Ave neighs/atom = 34.3792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.078549262662, Press = -2.15636967463716 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 308.77054 -34367.251 0 -34047.997 109.99475 160757.92 22000 317.49043 -34363.112 0 -34034.842 25.350361 160789.29 Loop time of 35.644 on 1 procs for 1000 steps with 8000 atoms Performance: 2.424 ns/day, 9.901 hours/ns, 28.055 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 | 35.42 | 35.42 | 35.42 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021738 | 0.021738 | 0.021738 | 0.0 | 0.06 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17117 | 0.17117 | 0.17117 | 0.0 | 0.48 Other | | 0.03107 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274848 ave 274848 max 274848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274848 Ave neighs/atom = 34.356 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.061963862245, Press = -1.51922510504645 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 317.49043 -34363.112 0 -34034.842 25.350361 160789.29 23000 316.02985 -34369.809 0 -34043.049 572.537 160689.45 Loop time of 35.9043 on 1 procs for 1000 steps with 8000 atoms Performance: 2.406 ns/day, 9.973 hours/ns, 27.852 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 | 35.675 | 35.675 | 35.675 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027583 | 0.027583 | 0.027583 | 0.0 | 0.08 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17076 | 0.17076 | 0.17076 | 0.0 | 0.48 Other | | 0.03144 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274970 ave 274970 max 274970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274970 Ave neighs/atom = 34.3713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.076919847063, Press = -1.69119104996872 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 316.02985 -34369.809 0 -34043.049 572.537 160689.45 24000 309.56713 -34358.33 0 -34038.252 422.74846 160710.79 Loop time of 35.6667 on 1 procs for 1000 steps with 8000 atoms Performance: 2.422 ns/day, 9.907 hours/ns, 28.037 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 | 35.443 | 35.443 | 35.443 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021462 | 0.021462 | 0.021462 | 0.0 | 0.06 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17105 | 0.17105 | 0.17105 | 0.0 | 0.48 Other | | 0.03128 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274936 ave 274936 max 274936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274936 Ave neighs/atom = 34.367 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.124725129636, Press = -1.4562532815154 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 309.56713 -34358.33 0 -34038.252 422.74846 160710.79 25000 315.25273 -34360.469 0 -34034.513 914.59027 160634.49 Loop time of 35.8983 on 1 procs for 1000 steps with 8000 atoms Performance: 2.407 ns/day, 9.972 hours/ns, 27.856 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 | 35.675 | 35.675 | 35.675 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021605 | 0.021605 | 0.021605 | 0.0 | 0.06 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17059 | 0.17059 | 0.17059 | 0.0 | 0.48 Other | | 0.03131 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275216 ave 275216 max 275216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275216 Ave neighs/atom = 34.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.139067794306, Press = -1.2783730970456 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 315.25273 -34360.469 0 -34034.513 914.59027 160634.49 26000 317.80376 -34371.104 0 -34042.51 1221.2164 160593.56 Loop time of 35.8362 on 1 procs for 1000 steps with 8000 atoms Performance: 2.411 ns/day, 9.955 hours/ns, 27.905 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 | 35.611 | 35.611 | 35.611 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021732 | 0.021732 | 0.021732 | 0.0 | 0.06 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17046 | 0.17046 | 0.17046 | 0.0 | 0.48 Other | | 0.03279 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275366 ave 275366 max 275366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275366 Ave neighs/atom = 34.4207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.213713860147, Press = -1.51612649404371 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 317.80376 -34371.104 0 -34042.51 1221.2164 160593.56 27000 309.71732 -34356.05 0 -34035.817 341.8151 160728.7 Loop time of 35.5823 on 1 procs for 1000 steps with 8000 atoms Performance: 2.428 ns/day, 9.884 hours/ns, 28.104 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 | 35.356 | 35.356 | 35.356 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021541 | 0.021541 | 0.021541 | 0.0 | 0.06 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17329 | 0.17329 | 0.17329 | 0.0 | 0.49 Other | | 0.03119 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274870 ave 274870 max 274870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274870 Ave neighs/atom = 34.3588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.230840416245, Press = -1.83698293390564 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 309.71732 -34356.05 0 -34035.817 341.8151 160728.7 28000 305.38705 -34361.451 0 -34045.696 329.45357 160720.62 Loop time of 35.6276 on 1 procs for 1000 steps with 8000 atoms Performance: 2.425 ns/day, 9.897 hours/ns, 28.068 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 | 35.404 | 35.404 | 35.404 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021574 | 0.021574 | 0.021574 | 0.0 | 0.06 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.171 | 0.171 | 0.171 | 0.0 | 0.48 Other | | 0.03128 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275238 ave 275238 max 275238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275238 Ave neighs/atom = 34.4047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.241268422976, Press = -1.84565750072317 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 305.38705 -34361.451 0 -34045.696 329.45357 160720.62 29000 311.3574 -34359.871 0 -34037.942 315.76649 160724.65 Loop time of 35.5515 on 1 procs for 1000 steps with 8000 atoms Performance: 2.430 ns/day, 9.875 hours/ns, 28.128 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 | 35.328 | 35.328 | 35.328 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021933 | 0.021933 | 0.021933 | 0.0 | 0.06 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17099 | 0.17099 | 0.17099 | 0.0 | 0.48 Other | | 0.03091 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275188 ave 275188 max 275188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275188 Ave neighs/atom = 34.3985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.191313842325, Press = -2.02375481038461 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 311.3574 -34359.871 0 -34037.942 315.76649 160724.65 30000 311.47883 -34370.511 0 -34048.457 555.41768 160690.51 Loop time of 35.6199 on 1 procs for 1000 steps with 8000 atoms Performance: 2.426 ns/day, 9.894 hours/ns, 28.074 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 | 35.388 | 35.388 | 35.388 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021668 | 0.021668 | 0.021668 | 0.0 | 0.06 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.17975 | 0.17975 | 0.17975 | 0.0 | 0.50 Other | | 0.03008 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275214 ave 275214 max 275214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275214 Ave neighs/atom = 34.4017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.15566128401, Press = -2.36604852427712 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 311.47883 -34370.511 0 -34048.457 555.41768 160690.51 31000 310.84964 -34360.023 0 -34038.619 161.90087 160744.12 Loop time of 35.5815 on 1 procs for 1000 steps with 8000 atoms Performance: 2.428 ns/day, 9.884 hours/ns, 28.105 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 | 35.348 | 35.348 | 35.348 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021825 | 0.021825 | 0.021825 | 0.0 | 0.06 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18075 | 0.18075 | 0.18075 | 0.0 | 0.51 Other | | 0.03097 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274820 ave 274820 max 274820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274820 Ave neighs/atom = 34.3525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.113303650928, Press = -2.67386418864233 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 310.84964 -34360.023 0 -34038.619 161.90087 160744.12 32000 303.29019 -34361.902 0 -34048.315 -18.938637 160767.19 Loop time of 35.8289 on 1 procs for 1000 steps with 8000 atoms Performance: 2.411 ns/day, 9.952 hours/ns, 27.910 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 | 35.598 | 35.598 | 35.598 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0216 | 0.0216 | 0.0216 | 0.0 | 0.06 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17797 | 0.17797 | 0.17797 | 0.0 | 0.50 Other | | 0.031 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275366 ave 275366 max 275366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275366 Ave neighs/atom = 34.4207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.07447027832, Press = -2.54043351120096 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 303.29019 -34361.902 0 -34048.315 -18.938637 160767.19 33000 314.52848 -34364.579 0 -34039.371 -104.48883 160803.97 Loop time of 35.6649 on 1 procs for 1000 steps with 8000 atoms Performance: 2.423 ns/day, 9.907 hours/ns, 28.039 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 | 35.441 | 35.441 | 35.441 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021782 | 0.021782 | 0.021782 | 0.0 | 0.06 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1712 | 0.1712 | 0.1712 | 0.0 | 0.48 Other | | 0.0307 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275104 ave 275104 max 275104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275104 Ave neighs/atom = 34.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.069133553337, Press = -1.53771658841494 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 314.52848 -34364.579 0 -34039.371 -104.48883 160803.97 34000 314.32657 -34361.57 0 -34036.571 -450.37526 160853.35 Loop time of 35.654 on 1 procs for 1000 steps with 8000 atoms Performance: 2.423 ns/day, 9.904 hours/ns, 28.047 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 | 35.431 | 35.431 | 35.431 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021523 | 0.021523 | 0.021523 | 0.0 | 0.06 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.17054 | 0.17054 | 0.17054 | 0.0 | 0.48 Other | | 0.03124 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274930 ave 274930 max 274930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274930 Ave neighs/atom = 34.3663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.029089429832, Press = -1.51334044347529 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 314.32657 -34361.57 0 -34036.571 -450.37526 160853.35 35000 313.06619 -34365.959 0 -34042.263 -211.92047 160825.27 Loop time of 35.8073 on 1 procs for 1000 steps with 8000 atoms Performance: 2.413 ns/day, 9.946 hours/ns, 27.927 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 | 35.584 | 35.584 | 35.584 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021618 | 0.021618 | 0.021618 | 0.0 | 0.06 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17076 | 0.17076 | 0.17076 | 0.0 | 0.48 Other | | 0.03102 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275028 ave 275028 max 275028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275028 Ave neighs/atom = 34.3785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.026396188349, Press = -1.29909701702793 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 313.06619 -34365.959 0 -34042.263 -211.92047 160825.27 36000 309.85033 -34358.907 0 -34038.536 -963.58599 160930.2 Loop time of 35.8088 on 1 procs for 1000 steps with 8000 atoms Performance: 2.413 ns/day, 9.947 hours/ns, 27.926 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 | 35.582 | 35.582 | 35.582 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021611 | 0.021611 | 0.021611 | 0.0 | 0.06 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17432 | 0.17432 | 0.17432 | 0.0 | 0.49 Other | | 0.03108 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274794 ave 274794 max 274794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274794 Ave neighs/atom = 34.3492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.017459908886, Press = -1.46919811848306 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 309.85033 -34358.907 0 -34038.536 -963.58599 160930.2 37000 313.61999 -34363.928 0 -34039.66 -1201.6525 160978.2 Loop time of 50.0851 on 1 procs for 1000 steps with 8000 atoms Performance: 1.725 ns/day, 13.913 hours/ns, 19.966 timesteps/s 95.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.782 | 49.782 | 49.782 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032538 | 0.032538 | 0.032538 | 0.0 | 0.06 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.24001 | 0.24001 | 0.24001 | 0.0 | 0.48 Other | | 0.03016 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275004 ave 275004 max 275004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275004 Ave neighs/atom = 34.3755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.029006700879, Press = -1.12057936333521 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 313.61999 -34363.928 0 -34039.66 -1201.6525 160978.2 38000 314.69791 -34363.917 0 -34038.535 -512.748 160869.84 Loop time of 44.6911 on 1 procs for 1000 steps with 8000 atoms Performance: 1.933 ns/day, 12.414 hours/ns, 22.376 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 | 44.408 | 44.408 | 44.408 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030603 | 0.030603 | 0.030603 | 0.0 | 0.07 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22041 | 0.22041 | 0.22041 | 0.0 | 0.49 Other | | 0.03206 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274686 ave 274686 max 274686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274686 Ave neighs/atom = 34.3357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.030298124207, Press = -0.870486625826489 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 314.69791 -34363.917 0 -34038.535 -512.748 160869.84 39000 313.22943 -34358.56 0 -34034.696 -707.71454 160893.55 Loop time of 43.79 on 1 procs for 1000 steps with 8000 atoms Performance: 1.973 ns/day, 12.164 hours/ns, 22.836 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 | 43.517 | 43.517 | 43.517 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029664 | 0.029664 | 0.029664 | 0.0 | 0.07 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.214 | 0.214 | 0.214 | 0.0 | 0.49 Other | | 0.02928 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274838 ave 274838 max 274838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274838 Ave neighs/atom = 34.3548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.035240305064, Press = -0.916185077618493 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 313.22943 -34358.56 0 -34034.696 -707.71454 160893.55 40000 318.7319 -34364.976 0 -34035.423 -448.0569 160863.41 Loop time of 37.4784 on 1 procs for 1000 steps with 8000 atoms Performance: 2.305 ns/day, 10.411 hours/ns, 26.682 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 | 37.239 | 37.239 | 37.239 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025504 | 0.025504 | 0.025504 | 0.0 | 0.07 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.18243 | 0.18243 | 0.18243 | 0.0 | 0.49 Other | | 0.03118 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274954 ave 274954 max 274954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274954 Ave neighs/atom = 34.3693 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.041135238552, Press = -0.6450030489113 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 318.7319 -34364.976 0 -34035.423 -448.0569 160863.41 41000 312.48402 -34365.019 0 -34041.925 -462.18782 160857.89 Loop time of 38.0529 on 1 procs for 1000 steps with 8000 atoms Performance: 2.271 ns/day, 10.570 hours/ns, 26.279 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 | 37.798 | 37.798 | 37.798 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027948 | 0.027948 | 0.027948 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19608 | 0.19608 | 0.19608 | 0.0 | 0.52 Other | | 0.0308 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274856 ave 274856 max 274856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274856 Ave neighs/atom = 34.357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.076534983606, Press = -0.783935440347356 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 312.48402 -34365.019 0 -34041.925 -462.18782 160857.89 42000 309.60691 -34364.617 0 -34044.498 -435.09245 160840.64 Loop time of 37.2799 on 1 procs for 1000 steps with 8000 atoms Performance: 2.318 ns/day, 10.356 hours/ns, 26.824 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 | 37.034 | 37.034 | 37.034 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025635 | 0.025635 | 0.025635 | 0.0 | 0.07 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.18483 | 0.18483 | 0.18483 | 0.0 | 0.50 Other | | 0.03583 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274930 ave 274930 max 274930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274930 Ave neighs/atom = 34.3663 Neighbor list builds = 0 Dangerous builds = 0 160780.19126466 ALL DONE Total wall time: 0:26:27