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 1925.48 on 1 procs for 1000 steps with 8000 atoms Performance: 0.045 ns/day, 534.856 hours/ns, 0.519 timesteps/s 20.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1911.7 | 1911.7 | 1911.7 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5206 | 1.5206 | 1.5206 | 0.0 | 0.08 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 10.742 | 10.742 | 10.742 | 0.0 | 0.56 Other | | 1.556 | | | 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: 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 2120.59 on 1 procs for 1000 steps with 8000 atoms Performance: 0.041 ns/day, 589.053 hours/ns, 0.472 timesteps/s 20.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2108.2 | 2108.2 | 2108.2 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4373 | 1.4373 | 1.4373 | 0.0 | 0.07 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 9.3638 | 9.3638 | 9.3638 | 0.0 | 0.44 Other | | 1.572 | | | 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 2083.48 on 1 procs for 1000 steps with 8000 atoms Performance: 0.041 ns/day, 578.746 hours/ns, 0.480 timesteps/s 20.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2070.2 | 2070.2 | 2070.2 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5517 | 1.5517 | 1.5517 | 0.0 | 0.07 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 9.3253 | 9.3253 | 9.3253 | 0.0 | 0.45 Other | | 2.369 | | | 0.11 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 1937.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.045 ns/day, 538.215 hours/ns, 0.516 timesteps/s 22.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1925.9 | 1925.9 | 1925.9 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4246 | 1.4246 | 1.4246 | 0.0 | 0.07 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 8.4276 | 8.4276 | 8.4276 | 0.0 | 0.43 Other | | 1.779 | | | 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 1863.27 on 1 procs for 1000 steps with 8000 atoms Performance: 0.046 ns/day, 517.576 hours/ns, 0.537 timesteps/s 23.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1851.7 | 1851.7 | 1851.7 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.0294 | 2.0294 | 2.0294 | 0.0 | 0.11 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 8.2926 | 8.2926 | 8.2926 | 0.0 | 0.45 Other | | 1.28 | | | 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: 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 1778.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.049 ns/day, 494.063 hours/ns, 0.562 timesteps/s 24.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1767.5 | 1767.5 | 1767.5 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2823 | 1.2823 | 1.2823 | 0.0 | 0.07 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 8.926 | 8.926 | 8.926 | 0.0 | 0.50 Other | | 0.8815 | | | 0.05 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 1902.49 on 1 procs for 1000 steps with 8000 atoms Performance: 0.045 ns/day, 528.468 hours/ns, 0.526 timesteps/s 22.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1889.9 | 1889.9 | 1889.9 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.8039 | 1.8039 | 1.8039 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 10.023 | 10.023 | 10.023 | 0.0 | 0.53 Other | | 0.7096 | | | 0.04 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 2007.92 on 1 procs for 1000 steps with 8000 atoms Performance: 0.043 ns/day, 557.756 hours/ns, 0.498 timesteps/s 21.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1995.3 | 1995.3 | 1995.3 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86405 | 0.86405 | 0.86405 | 0.0 | 0.04 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 10.23 | 10.23 | 10.23 | 0.0 | 0.51 Other | | 1.498 | | | 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: 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 1940.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.045 ns/day, 538.924 hours/ns, 0.515 timesteps/s 22.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1926.3 | 1926.3 | 1926.3 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5436 | 1.5436 | 1.5436 | 0.0 | 0.08 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 11.068 | 11.068 | 11.068 | 0.0 | 0.57 Other | | 1.182 | | | 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: 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 1924.22 on 1 procs for 1000 steps with 8000 atoms Performance: 0.045 ns/day, 534.506 hours/ns, 0.520 timesteps/s 22.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1910 | 1910 | 1910 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6807 | 1.6807 | 1.6807 | 0.0 | 0.09 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 10.875 | 10.875 | 10.875 | 0.0 | 0.57 Other | | 1.631 | | | 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: 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 1907.55 on 1 procs for 1000 steps with 8000 atoms Performance: 0.045 ns/day, 529.876 hours/ns, 0.524 timesteps/s 22.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1894 | 1894 | 1894 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0895 | 1.0895 | 1.0895 | 0.0 | 0.06 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 10.433 | 10.433 | 10.433 | 0.0 | 0.55 Other | | 1.982 | | | 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: 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 1866.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.046 ns/day, 518.567 hours/ns, 0.536 timesteps/s 23.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1855.7 | 1855.7 | 1855.7 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6987 | 1.6987 | 1.6987 | 0.0 | 0.09 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 7.5862 | 7.5862 | 7.5862 | 0.0 | 0.41 Other | | 1.881 | | | 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: 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 1995.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.043 ns/day, 554.267 hours/ns, 0.501 timesteps/s 21.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1980.8 | 1980.8 | 1980.8 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1783 | 1.1783 | 1.1783 | 0.0 | 0.06 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 11.736 | 11.736 | 11.736 | 0.0 | 0.59 Other | | 1.653 | | | 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: 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: 7:01:22 27 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 2035.55 on 1 procs for 1000 steps with 8000 atoms Performance: 0.042 ns/day, 565.429 hours/ns, 0.491 timesteps/s 20.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2017.5 | 2017.5 | 2017.5 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2995 | 1.2995 | 1.2995 | 0.0 | 0.06 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 14.82 | 14.82 | 14.82 | 0.0 | 0.73 Other | | 1.88 | | | 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: 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 1891.66 on 1 procs for 1000 steps with 8000 atoms Performance: 0.046 ns/day, 525.460 hours/ns, 0.529 timesteps/s 22.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1877.1 | 1877.1 | 1877.1 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.1297 | 2.1297 | 2.1297 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 11.252 | 11.252 | 11.252 | 0.0 | 0.59 Other | | 1.194 | | | 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: 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 1873.09 on 1 procs for 1000 steps with 8000 atoms Performance: 0.046 ns/day, 520.303 hours/ns, 0.534 timesteps/s 22.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1860.9 | 1860.9 | 1860.9 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1317 | 1.1317 | 1.1317 | 0.0 | 0.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 9.2859 | 9.2859 | 9.2859 | 0.0 | 0.50 Other | | 1.735 | | | 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: 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 1967.52 on 1 procs for 1000 steps with 8000 atoms Performance: 0.044 ns/day, 546.532 hours/ns, 0.508 timesteps/s 21.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1938.1 | 1938.1 | 1938.1 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.125 | 3.125 | 3.125 | 0.0 | 0.16 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 22.041 | 22.041 | 22.041 | 0.0 | 1.12 Other | | 4.269 | | | 0.22 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 1778.4 on 1 procs for 1000 steps with 8000 atoms Performance: 0.049 ns/day, 494.000 hours/ns, 0.562 timesteps/s 23.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1766 | 1766 | 1766 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88219 | 0.88219 | 0.88219 | 0.0 | 0.05 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 9.3288 | 9.3288 | 9.3288 | 0.0 | 0.52 Other | | 2.175 | | | 0.12 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 1651.39 on 1 procs for 1000 steps with 8000 atoms Performance: 0.052 ns/day, 458.719 hours/ns, 0.606 timesteps/s 25.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1638.9 | 1638.9 | 1638.9 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.1788 | 2.1788 | 2.1788 | 0.0 | 0.13 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 9.3671 | 9.3671 | 9.3671 | 0.0 | 0.57 Other | | 0.9198 | | | 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: 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 1524.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.057 ns/day, 423.368 hours/ns, 0.656 timesteps/s 27.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1512.5 | 1512.5 | 1512.5 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0274 | 1.0274 | 1.0274 | 0.0 | 0.07 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 9.5074 | 9.5074 | 9.5074 | 0.0 | 0.62 Other | | 1.041 | | | 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: 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 1381.52 on 1 procs for 1000 steps with 8000 atoms Performance: 0.063 ns/day, 383.756 hours/ns, 0.724 timesteps/s 30.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1371.5 | 1371.5 | 1371.5 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93091 | 0.93091 | 0.93091 | 0.0 | 0.07 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 7.5377 | 7.5377 | 7.5377 | 0.0 | 0.55 Other | | 1.581 | | | 0.11 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 1351.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.064 ns/day, 375.428 hours/ns, 0.740 timesteps/s 31.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1342.4 | 1342.4 | 1342.4 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1042 | 1.1042 | 1.1042 | 0.0 | 0.08 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 6.5793 | 6.5793 | 6.5793 | 0.0 | 0.49 Other | | 1.422 | | | 0.11 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 1393.49 on 1 procs for 1000 steps with 8000 atoms Performance: 0.062 ns/day, 387.082 hours/ns, 0.718 timesteps/s 30.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1380.6 | 1380.6 | 1380.6 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.1795 | 4.1795 | 4.1795 | 0.0 | 0.30 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 7.3935 | 7.3935 | 7.3935 | 0.0 | 0.53 Other | | 1.361 | | | 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: 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 1478.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.058 ns/day, 410.645 hours/ns, 0.676 timesteps/s 28.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1469.8 | 1469.8 | 1469.8 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76339 | 0.76339 | 0.76339 | 0.0 | 0.05 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 6.2574 | 6.2574 | 6.2574 | 0.0 | 0.42 Other | | 1.517 | | | 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: 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 1449.06 on 1 procs for 1000 steps with 8000 atoms Performance: 0.060 ns/day, 402.515 hours/ns, 0.690 timesteps/s 29.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1439.9 | 1439.9 | 1439.9 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.60007 | 0.60007 | 0.60007 | 0.0 | 0.04 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 7.6897 | 7.6897 | 7.6897 | 0.0 | 0.53 Other | | 0.8799 | | | 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: 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 1390.59 on 1 procs for 1000 steps with 8000 atoms Performance: 0.062 ns/day, 386.274 hours/ns, 0.719 timesteps/s 30.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1380.9 | 1380.9 | 1380.9 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1723 | 1.1723 | 1.1723 | 0.0 | 0.08 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 7.4648 | 7.4648 | 7.4648 | 0.0 | 0.54 Other | | 1.021 | | | 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: 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 1395.07 on 1 procs for 1000 steps with 8000 atoms Performance: 0.062 ns/day, 387.519 hours/ns, 0.717 timesteps/s 30.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1385.9 | 1385.9 | 1385.9 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2234 | 1.2234 | 1.2234 | 0.0 | 0.09 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 6.9639 | 6.9639 | 6.9639 | 0.0 | 0.50 Other | | 0.9582 | | | 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: 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 1404.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.062 ns/day, 390.023 hours/ns, 0.712 timesteps/s 30.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1394.2 | 1394.2 | 1394.2 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88277 | 0.88277 | 0.88277 | 0.0 | 0.06 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 7.5977 | 7.5977 | 7.5977 | 0.0 | 0.54 Other | | 1.392 | | | 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: 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 1342.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.064 ns/day, 372.784 hours/ns, 0.745 timesteps/s 31.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1332.6 | 1332.6 | 1332.6 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86676 | 0.86676 | 0.86676 | 0.0 | 0.06 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 7.2778 | 7.2778 | 7.2778 | 0.0 | 0.54 Other | | 1.249 | | | 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 1294.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.067 ns/day, 359.532 hours/ns, 0.773 timesteps/s 32.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1285.9 | 1285.9 | 1285.9 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96501 | 0.96501 | 0.96501 | 0.0 | 0.07 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 6.3107 | 6.3107 | 6.3107 | 0.0 | 0.49 Other | | 1.174 | | | 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: 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 1196.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.072 ns/day, 332.451 hours/ns, 0.836 timesteps/s 35.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1184.9 | 1184.9 | 1184.9 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6843 | 1.6843 | 1.6843 | 0.0 | 0.14 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 9.4898 | 9.4898 | 9.4898 | 0.0 | 0.79 Other | | 0.751 | | | 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: 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 1195.92 on 1 procs for 1000 steps with 8000 atoms Performance: 0.072 ns/day, 332.201 hours/ns, 0.836 timesteps/s 37.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1187.7 | 1187.7 | 1187.7 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96732 | 0.96732 | 0.96732 | 0.0 | 0.08 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 6.2208 | 6.2208 | 6.2208 | 0.0 | 0.52 Other | | 1.085 | | | 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 1356.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.064 ns/day, 376.783 hours/ns, 0.737 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1347.8 | 1347.8 | 1347.8 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82888 | 0.82888 | 0.82888 | 0.0 | 0.06 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 6.5333 | 6.5333 | 6.5333 | 0.0 | 0.48 Other | | 1.248 | | | 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 1448.39 on 1 procs for 1000 steps with 8000 atoms Performance: 0.060 ns/day, 402.330 hours/ns, 0.690 timesteps/s 31.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1421.4 | 1421.4 | 1421.4 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.9232 | 2.9232 | 2.9232 | 0.0 | 0.20 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 21.699 | 21.699 | 21.699 | 0.0 | 1.50 Other | | 2.367 | | | 0.16 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 1181.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.073 ns/day, 328.193 hours/ns, 0.846 timesteps/s 38.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1168.8 | 1168.8 | 1168.8 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82278 | 0.82278 | 0.82278 | 0.0 | 0.07 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 11.123 | 11.123 | 11.123 | 0.0 | 0.94 Other | | 0.7701 | | | 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: 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 1145.73 on 1 procs for 1000 steps with 8000 atoms Performance: 0.075 ns/day, 318.258 hours/ns, 0.873 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 | 1131.3 | 1131.3 | 1131.3 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90793 | 0.90793 | 0.90793 | 0.0 | 0.08 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 12.699 | 12.699 | 12.699 | 0.0 | 1.11 Other | | 0.7898 | | | 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: 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 1087.71 on 1 procs for 1000 steps with 8000 atoms Performance: 0.079 ns/day, 302.141 hours/ns, 0.919 timesteps/s 42.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1079.4 | 1079.4 | 1079.4 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.56601 | 0.56601 | 0.56601 | 0.0 | 0.05 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 6.6569 | 6.6569 | 6.6569 | 0.0 | 0.61 Other | | 1.041 | | | 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: 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 1016.48 on 1 procs for 1000 steps with 8000 atoms Performance: 0.085 ns/day, 282.356 hours/ns, 0.984 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 | 1006.7 | 1006.7 | 1006.7 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.61318 | 0.61318 | 0.61318 | 0.0 | 0.06 Output | 0.06525 | 0.06525 | 0.06525 | 0.0 | 0.01 Modify | 8.4253 | 8.4253 | 8.4253 | 0.0 | 0.83 Other | | 0.7022 | | | 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 924.905 on 1 procs for 1000 steps with 8000 atoms Performance: 0.093 ns/day, 256.918 hours/ns, 1.081 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 917.85 | 917.85 | 917.85 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92114 | 0.92114 | 0.92114 | 0.0 | 0.10 Output | 0.044915 | 0.044915 | 0.044915 | 0.0 | 0.00 Modify | 5.4478 | 5.4478 | 5.4478 | 0.0 | 0.59 Other | | 0.6426 | | | 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 892.918 on 1 procs for 1000 steps with 8000 atoms Performance: 0.097 ns/day, 248.033 hours/ns, 1.120 timesteps/s 51.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 886.14 | 886.14 | 886.14 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82792 | 0.82792 | 0.82792 | 0.0 | 0.09 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 5.1259 | 5.1259 | 5.1259 | 0.0 | 0.57 Other | | 0.8216 | | | 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: 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 966.995 on 1 procs for 1000 steps with 8000 atoms Performance: 0.089 ns/day, 268.610 hours/ns, 1.034 timesteps/s 47.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 959.46 | 959.46 | 959.46 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41879 | 0.41879 | 0.41879 | 0.0 | 0.04 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 5.2565 | 5.2565 | 5.2565 | 0.0 | 0.54 Other | | 1.856 | | | 0.19 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 1031.05 on 1 procs for 1000 steps with 8000 atoms Performance: 0.084 ns/day, 286.402 hours/ns, 0.970 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 | 1024.6 | 1024.6 | 1024.6 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.69864 | 0.69864 | 0.69864 | 0.0 | 0.07 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 5.2164 | 5.2164 | 5.2164 | 0.0 | 0.51 Other | | 0.5015 | | | 0.05 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: 17:59:17