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 353.04335 -34339.089 0 -33974.059 103.57346 161099.46 Loop time of 81.5569 on 1 procs for 1000 steps with 8000 atoms Performance: 1.059 ns/day, 22.655 hours/ns, 12.261 timesteps/s 53.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.957 | 80.957 | 80.957 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10198 | 0.10198 | 0.10198 | 0.0 | 0.13 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.45283 | 0.45283 | 0.45283 | 0.0 | 0.56 Other | | 0.04528 | | | 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 353.04335 -34339.089 0 -33974.059 103.57346 161099.46 2000 312.89066 -34333.815 0 -34010.301 -487.83422 161165.38 Loop time of 60.4672 on 1 procs for 1000 steps with 8000 atoms Performance: 1.429 ns/day, 16.796 hours/ns, 16.538 timesteps/s 78.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.035 | 60.035 | 60.035 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070502 | 0.070502 | 0.070502 | 0.0 | 0.12 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32825 | 0.32825 | 0.32825 | 0.0 | 0.54 Other | | 0.03336 | | | 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: 273308 ave 273308 max 273308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273308 Ave neighs/atom = 34.1635 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 312.89066 -34333.815 0 -34010.301 -487.83422 161165.38 3000 349.19226 -34353.311 0 -33992.263 -372.38365 161157.22 Loop time of 41.0167 on 1 procs for 1000 steps with 8000 atoms Performance: 2.106 ns/day, 11.394 hours/ns, 24.380 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.704 | 40.704 | 40.704 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033957 | 0.033957 | 0.033957 | 0.0 | 0.08 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24654 | 0.24654 | 0.24654 | 0.0 | 0.60 Other | | 0.03214 | | | 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: 273072 ave 273072 max 273072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273072 Ave neighs/atom = 34.134 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 349.19226 -34353.311 0 -33992.263 -372.38365 161157.22 4000 326.4655 -34336.387 0 -33998.837 264.36558 161055.97 Loop time of 38.845 on 1 procs for 1000 steps with 8000 atoms Performance: 2.224 ns/day, 10.790 hours/ns, 25.743 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 | 38.557 | 38.557 | 38.557 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033269 | 0.033269 | 0.033269 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22384 | 0.22384 | 0.22384 | 0.0 | 0.58 Other | | 0.0312 | | | 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: 272820 ave 272820 max 272820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272820 Ave neighs/atom = 34.1025 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 326.4655 -34336.387 0 -33998.837 264.36558 161055.97 5000 344.20667 -34357.02 0 -34001.126 560.0221 160994.41 Loop time of 35.3308 on 1 procs for 1000 steps with 8000 atoms Performance: 2.445 ns/day, 9.814 hours/ns, 28.304 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 | 35.059 | 35.059 | 35.059 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031677 | 0.031677 | 0.031677 | 0.0 | 0.09 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20798 | 0.20798 | 0.20798 | 0.0 | 0.59 Other | | 0.03225 | | | 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: 273146 ave 273146 max 273146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273146 Ave neighs/atom = 34.1433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.813205203964, Press = -166.258501224029 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 344.20667 -34357.02 0 -34001.126 560.0221 160994.41 6000 328.51346 -34333.375 0 -33993.708 -208.89519 161139.18 Loop time of 35.8899 on 1 procs for 1000 steps with 8000 atoms Performance: 2.407 ns/day, 9.969 hours/ns, 27.863 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 | 35.607 | 35.607 | 35.607 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037339 | 0.037339 | 0.037339 | 0.0 | 0.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2137 | 0.2137 | 0.2137 | 0.0 | 0.60 Other | | 0.03164 | | | 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: 272904 ave 272904 max 272904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272904 Ave neighs/atom = 34.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.586873465631, Press = -41.366563806309 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 328.51346 -34333.375 0 -33993.708 -208.89519 161139.18 7000 323.0411 -34337.459 0 -34003.45 -1017.2198 161263.11 Loop time of 36.5806 on 1 procs for 1000 steps with 8000 atoms Performance: 2.362 ns/day, 10.161 hours/ns, 27.337 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 | 36.298 | 36.298 | 36.298 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033082 | 0.033082 | 0.033082 | 0.0 | 0.09 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.21777 | 0.21777 | 0.21777 | 0.0 | 0.60 Other | | 0.032 | | | 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: 273182 ave 273182 max 273182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273182 Ave neighs/atom = 34.1478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.959755864312, Press = -7.06440409880198 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 323.0411 -34337.459 0 -34003.45 -1017.2198 161263.11 8000 335.44746 -34339.628 0 -33992.792 -140.09811 161128.64 Loop time of 36.1991 on 1 procs for 1000 steps with 8000 atoms Performance: 2.387 ns/day, 10.055 hours/ns, 27.625 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 | 35.89 | 35.89 | 35.89 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032023 | 0.032023 | 0.032023 | 0.0 | 0.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.24502 | 0.24502 | 0.24502 | 0.0 | 0.68 Other | | 0.03204 | | | 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: 272830 ave 272830 max 272830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272830 Ave neighs/atom = 34.1037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.078807927903, Press = 0.383349102060116 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 335.44746 -34339.628 0 -33992.792 -140.09811 161128.64 9000 331.47281 -34344.79 0 -34002.063 347.38446 161040.06 Loop time of 35.9311 on 1 procs for 1000 steps with 8000 atoms Performance: 2.405 ns/day, 9.981 hours/ns, 27.831 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 | 35.654 | 35.654 | 35.654 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031244 | 0.031244 | 0.031244 | 0.0 | 0.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.21346 | 0.21346 | 0.21346 | 0.0 | 0.59 Other | | 0.03247 | | | 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: 272948 ave 272948 max 272948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272948 Ave neighs/atom = 34.1185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.026314088727, Press = -1.1115796611384 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 331.47281 -34344.79 0 -34002.063 347.38446 161040.06 10000 332.88857 -34341.598 0 -33997.407 360.23118 161044.98 Loop time of 32.7885 on 1 procs for 1000 steps with 8000 atoms Performance: 2.635 ns/day, 9.108 hours/ns, 30.499 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 | 32.523 | 32.523 | 32.523 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027497 | 0.027497 | 0.027497 | 0.0 | 0.08 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.20705 | 0.20705 | 0.20705 | 0.0 | 0.63 Other | | 0.03118 | | | 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: 273058 ave 273058 max 273058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273058 Ave neighs/atom = 34.1322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.129849206635, Press = -4.07586092831861 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 332.88857 -34341.598 0 -33997.407 360.23118 161044.98 11000 332.31409 -34341.204 0 -33997.607 -442.7706 161170.91 Loop time of 31.4141 on 1 procs for 1000 steps with 8000 atoms Performance: 2.750 ns/day, 8.726 hours/ns, 31.833 timesteps/00.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.44 | 30.44 | 30.44 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024706 | 0.024706 | 0.024706 | 0.0 | 0.08 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.18378 | 0.18378 | 0.18378 | 0.0 | 0.60 Other | | 0.03141 | | | 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: 272880 ave 272880 max 272880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272880 Ave neighs/atom = 34.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.072415973376, Press = -5.99596693257071 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 310.63568 -34360.329 0 -34039.147 -383.19365 161107.15 12000 305.63834 -34360.283 0 -34044.268 -793.99779 161169.06 Loop time of 30.8072 on 1 procs for 1000 steps with 8000 atoms Performance: 2.805 ns/day, 8.558 hours/ns, 32.460 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 | 30.568 | 30.568 | 30.568 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025052 | 0.025052 | 0.025052 | 0.0 | 0.08 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.18318 | 0.18318 | 0.18318 | 0.0 | 0.59 Other | | 0.03143 | | | 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: 272816 ave 272816 max 272816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272816 Ave neighs/atom = 34.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.080853961693, Press = -5.99995605075695 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 305.63834 -34360.283 0 -34044.268 -793.99779 161169.06 13000 310.32876 -34355.16 0 -34034.295 -475.09915 161131.17 Loop time of 30.6144 on 1 procs for 1000 steps with 8000 atoms Performance: 2.822 ns/day, 8.504 hours/ns, 32.664 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 | 30.379 | 30.379 | 30.379 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024567 | 0.024567 | 0.024567 | 0.0 | 0.08 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17919 | 0.17919 | 0.17919 | 0.0 | 0.59 Other | | 0.03125 | | | 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: 272814 ave 272814 max 272814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272814 Ave neighs/atom = 34.1018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.151454321828, Press = -3.27799113386459 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 310.32876 -34355.16 0 -34034.295 -475.09915 161131.17 14000 309.74845 -34362.607 0 -34042.342 -256.42482 161082.95 Loop time of 30.0044 on 1 procs for 1000 steps with 8000 atoms Performance: 2.880 ns/day, 8.335 hours/ns, 33.328 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 | 29.772 | 29.772 | 29.772 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023824 | 0.023824 | 0.023824 | 0.0 | 0.08 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17747 | 0.17747 | 0.17747 | 0.0 | 0.59 Other | | 0.03136 | | | 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: 272826 ave 272826 max 272826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272826 Ave neighs/atom = 34.1033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.141121137844, Press = -2.16705364377083 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 309.74845 -34362.607 0 -34042.342 -256.42482 161082.95 15000 319.42661 -34369.417 0 -34039.145 -348.49548 161099.08 Loop time of 30.0898 on 1 procs for 1000 steps with 8000 atoms Performance: 2.871 ns/day, 8.358 hours/ns, 33.234 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 | 29.86 | 29.86 | 29.86 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022993 | 0.022993 | 0.022993 | 0.0 | 0.08 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17504 | 0.17504 | 0.17504 | 0.0 | 0.58 Other | | 0.03142 | | | 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: 272812 ave 272812 max 272812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272812 Ave neighs/atom = 34.1015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.143415524459, Press = -1.9032045493235 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 319.42661 -34369.417 0 -34039.145 -348.49548 161099.08 16000 312.6639 -34370.92 0 -34047.64 -563.30441 161122.61 Loop time of 30.187 on 1 procs for 1000 steps with 8000 atoms Performance: 2.862 ns/day, 8.385 hours/ns, 33.127 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 | 29.95 | 29.95 | 29.95 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029756 | 0.029756 | 0.029756 | 0.0 | 0.10 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17493 | 0.17493 | 0.17493 | 0.0 | 0.58 Other | | 0.03183 | | | 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: 272806 ave 272806 max 272806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272806 Ave neighs/atom = 34.1007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.005293860615, Press = -1.57037783450412 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 312.6639 -34370.92 0 -34047.64 -563.30441 161122.61 17000 304.00113 -34356.222 0 -34041.9 -1028.3699 161208.32 Loop time of 30.222 on 1 procs for 1000 steps with 8000 atoms Performance: 2.859 ns/day, 8.395 hours/ns, 33.088 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 | 29.99 | 29.99 | 29.99 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023043 | 0.023043 | 0.023043 | 0.0 | 0.08 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.17799 | 0.17799 | 0.17799 | 0.0 | 0.59 Other | | 0.0308 | | | 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: 272688 ave 272688 max 272688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272688 Ave neighs/atom = 34.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.98094381162, Press = -1.22951422996249 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 304.00113 -34356.222 0 -34041.9 -1028.3699 161208.32 18000 312.07987 -34360.903 0 -34038.228 -967.87979 161204.31 Loop time of 30.4971 on 1 procs for 1000 steps with 8000 atoms Performance: 2.833 ns/day, 8.471 hours/ns, 32.790 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 | 30.26 | 30.26 | 30.26 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023278 | 0.023278 | 0.023278 | 0.0 | 0.08 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.18353 | 0.18353 | 0.18353 | 0.0 | 0.60 Other | | 0.03073 | | | 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: 272942 ave 272942 max 272942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272942 Ave neighs/atom = 34.1178 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.940122009214, Press = -0.70569223958291 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 312.07987 -34360.903 0 -34038.228 -967.87979 161204.31 19000 314.62986 -34366.814 0 -34041.502 -702.09823 161153.04 Loop time of 30.1903 on 1 procs for 1000 steps with 8000 atoms Performance: 2.862 ns/day, 8.386 hours/ns, 33.123 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 | 29.954 | 29.954 | 29.954 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03018 | 0.03018 | 0.03018 | 0.0 | 0.10 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.17588 | 0.17588 | 0.17588 | 0.0 | 0.58 Other | | 0.03047 | | | 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: 272744 ave 272744 max 272744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272744 Ave neighs/atom = 34.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.903747954828, Press = -0.512505072568538 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 314.62986 -34366.814 0 -34041.502 -702.09823 161153.04 20000 317.79942 -34363.409 0 -34034.82 -545.86884 161137.3 Loop time of 30.1418 on 1 procs for 1000 steps with 8000 atoms Performance: 2.866 ns/day, 8.373 hours/ns, 33.177 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 | 29.898 | 29.898 | 29.898 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023139 | 0.023139 | 0.023139 | 0.0 | 0.08 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.18145 | 0.18145 | 0.18145 | 0.0 | 0.60 Other | | 0.03873 | | | 0.13 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: 272672 ave 272672 max 272672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272672 Ave neighs/atom = 34.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.860277403482, Press = -0.290228245095102 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 317.79942 -34363.409 0 -34034.82 -545.86884 161137.3 21000 308.55251 -34362.958 0 -34043.929 -400.37708 161106.45 Loop time of 30.2253 on 1 procs for 1000 steps with 8000 atoms Performance: 2.859 ns/day, 8.396 hours/ns, 33.085 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 | 29.985 | 29.985 | 29.985 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031529 | 0.031529 | 0.031529 | 0.0 | 0.10 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17736 | 0.17736 | 0.17736 | 0.0 | 0.59 Other | | 0.03095 | | | 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: 272782 ave 272782 max 272782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272782 Ave neighs/atom = 34.0977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.842626179901, Press = -0.146804800806922 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 308.55251 -34362.958 0 -34043.929 -400.37708 161106.45 22000 315.98562 -34363.728 0 -34037.014 -315.20037 161100.47 Loop time of 30.1843 on 1 procs for 1000 steps with 8000 atoms Performance: 2.862 ns/day, 8.385 hours/ns, 33.130 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 | 29.946 | 29.946 | 29.946 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022869 | 0.022869 | 0.022869 | 0.0 | 0.08 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17637 | 0.17637 | 0.17637 | 0.0 | 0.58 Other | | 0.03924 | | | 0.13 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: 272810 ave 272810 max 272810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272810 Ave neighs/atom = 34.1013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.837959205452, Press = 0.0265270745527656 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 315.98562 -34363.728 0 -34037.014 -315.20037 161100.47 23000 319.10765 -34364.636 0 -34034.694 -296.75162 161095.39 Loop time of 30.2441 on 1 procs for 1000 steps with 8000 atoms Performance: 2.857 ns/day, 8.401 hours/ns, 33.064 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 | 30.018 | 30.018 | 30.018 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022446 | 0.022446 | 0.022446 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17339 | 0.17339 | 0.17339 | 0.0 | 0.57 Other | | 0.0306 | | | 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: 272720 ave 272720 max 272720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272720 Ave neighs/atom = 34.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.818863867829, Press = 0.350434909809731 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 319.10765 -34364.636 0 -34034.694 -296.75162 161095.39 24000 315.42283 -34368.476 0 -34042.344 -186.32983 161070.59 Loop time of 29.8196 on 1 procs for 1000 steps with 8000 atoms Performance: 2.897 ns/day, 8.283 hours/ns, 33.535 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 | 29.595 | 29.595 | 29.595 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021686 | 0.021686 | 0.021686 | 0.0 | 0.07 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.17137 | 0.17137 | 0.17137 | 0.0 | 0.57 Other | | 0.03111 | | | 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: 272856 ave 272856 max 272856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272856 Ave neighs/atom = 34.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.897348241937, Press = 1.71098534970647 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 315.42283 -34368.476 0 -34042.344 -186.32983 161070.59 25000 312.52521 -34362.419 0 -34039.283 63.891428 161033.65 Loop time of 29.778 on 1 procs for 1000 steps with 8000 atoms Performance: 2.901 ns/day, 8.272 hours/ns, 33.582 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 | 29.548 | 29.548 | 29.548 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021617 | 0.021617 | 0.021617 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17795 | 0.17795 | 0.17795 | 0.0 | 0.60 Other | | 0.03052 | | | 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: 272734 ave 272734 max 272734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272734 Ave neighs/atom = 34.0917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.937445224861, Press = 0.338237557741558 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 312.52521 -34362.419 0 -34039.283 63.891428 161033.65 26000 313.25557 -34365.552 0 -34041.661 122.89658 161021.2 Loop time of 29.511 on 1 procs for 1000 steps with 8000 atoms Performance: 2.928 ns/day, 8.197 hours/ns, 33.886 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 | 29.287 | 29.287 | 29.287 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021763 | 0.021763 | 0.021763 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17156 | 0.17156 | 0.17156 | 0.0 | 0.58 Other | | 0.03063 | | | 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: 272828 ave 272828 max 272828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272828 Ave neighs/atom = 34.1035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.864306867044, Press = -0.00218711875141175 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 313.25557 -34365.552 0 -34041.661 122.89658 161021.2 27000 312.35551 -34365.743 0 -34042.782 175.74489 161012.28 Loop time of 29.5208 on 1 procs for 1000 steps with 8000 atoms Performance: 2.927 ns/day, 8.200 hours/ns, 33.874 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 | 29.298 | 29.298 | 29.298 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021525 | 0.021525 | 0.021525 | 0.0 | 0.07 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.17109 | 0.17109 | 0.17109 | 0.0 | 0.58 Other | | 0.03039 | | | 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: 272892 ave 272892 max 272892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272892 Ave neighs/atom = 34.1115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.867621058501, Press = -0.104229275550025 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 312.35551 -34365.743 0 -34042.782 175.74489 161012.28 28000 316.63711 -34364.089 0 -34036.702 251.75281 161005.69 Loop time of 29.5512 on 1 procs for 1000 steps with 8000 atoms Performance: 2.924 ns/day, 8.209 hours/ns, 33.840 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 | 29.327 | 29.327 | 29.327 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021501 | 0.021501 | 0.021501 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17131 | 0.17131 | 0.17131 | 0.0 | 0.58 Other | | 0.03097 | | | 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: 272884 ave 272884 max 272884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272884 Ave neighs/atom = 34.1105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.815143546586, Press = 0.00798619287894701 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 316.63711 -34364.089 0 -34036.702 251.75281 161005.69 29000 306.98864 -34358.592 0 -34041.18 787.788 160919.55 Loop time of 29.5485 on 1 procs for 1000 steps with 8000 atoms Performance: 2.924 ns/day, 8.208 hours/ns, 33.843 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 | 29.324 | 29.324 | 29.324 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021882 | 0.021882 | 0.021882 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17253 | 0.17253 | 0.17253 | 0.0 | 0.58 Other | | 0.02978 | | | 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: 272888 ave 272888 max 272888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272888 Ave neighs/atom = 34.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.830211515486, Press = 0.634577978083329 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 306.98864 -34358.592 0 -34041.18 787.788 160919.55 30000 313.60717 -34361.867 0 -34037.613 861.53441 160910.01 Loop time of 29.7279 on 1 procs for 1000 steps with 8000 atoms Performance: 2.906 ns/day, 8.258 hours/ns, 33.638 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 | 29.504 | 29.504 | 29.504 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021749 | 0.021749 | 0.021749 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17088 | 0.17088 | 0.17088 | 0.0 | 0.57 Other | | 0.03109 | | | 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: 272902 ave 272902 max 272902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272902 Ave neighs/atom = 34.1127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.83736969984, Press = 0.370301552149725 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 313.60717 -34361.867 0 -34037.613 861.53441 160910.01 31000 312.51541 -34366.433 0 -34043.307 530.57663 160953.27 Loop time of 29.5435 on 1 procs for 1000 steps with 8000 atoms Performance: 2.925 ns/day, 8.207 hours/ns, 33.848 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 | 29.319 | 29.319 | 29.319 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021747 | 0.021747 | 0.021747 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17239 | 0.17239 | 0.17239 | 0.0 | 0.58 Other | | 0.03005 | | | 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: 272888 ave 272888 max 272888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272888 Ave neighs/atom = 34.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.845094502152, Press = -0.129657299868736 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 312.51541 -34366.433 0 -34043.307 530.57663 160953.27 32000 314.11664 -34363.573 0 -34038.791 548.96172 160959.31 Loop time of 29.422 on 1 procs for 1000 steps with 8000 atoms Performance: 2.937 ns/day, 8.173 hours/ns, 33.988 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 | 29.2 | 29.2 | 29.2 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021367 | 0.021367 | 0.021367 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17022 | 0.17022 | 0.17022 | 0.0 | 0.58 Other | | 0.03044 | | | 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: 272904 ave 272904 max 272904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272904 Ave neighs/atom = 34.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.804397814138, Press = -0.253425570384683 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 314.11664 -34363.573 0 -34038.791 548.96172 160959.31 33000 315.93509 -34362.117 0 -34035.456 655.82843 160947.65 Loop time of 29.4762 on 1 procs for 1000 steps with 8000 atoms Performance: 2.931 ns/day, 8.188 hours/ns, 33.926 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 | 29.244 | 29.244 | 29.244 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021505 | 0.021505 | 0.021505 | 0.0 | 0.07 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.1796 | 0.1796 | 0.1796 | 0.0 | 0.61 Other | | 0.0308 | | | 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: 272872 ave 272872 max 272872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272872 Ave neighs/atom = 34.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.805554096969, Press = -0.357946004866107 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 315.93509 -34362.117 0 -34035.456 655.82843 160947.65 34000 311.79127 -34365.326 0 -34042.949 887.17839 160899.3 Loop time of 29.3272 on 1 procs for 1000 steps with 8000 atoms Performance: 2.946 ns/day, 8.146 hours/ns, 34.098 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 | 29.105 | 29.105 | 29.105 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021507 | 0.021507 | 0.021507 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.1702 | 0.1702 | 0.1702 | 0.0 | 0.58 Other | | 0.03062 | | | 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: 272812 ave 272812 max 272812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272812 Ave neighs/atom = 34.1015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.816329904158, Press = -0.426456730208955 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 311.79127 -34365.326 0 -34042.949 887.17839 160899.3 35000 313.95121 -34364.113 0 -34039.503 1414.4107 160819.11 Loop time of 29.4262 on 1 procs for 1000 steps with 8000 atoms Performance: 2.936 ns/day, 8.174 hours/ns, 33.983 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 | 29.204 | 29.204 | 29.204 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021273 | 0.021273 | 0.021273 | 0.0 | 0.07 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17056 | 0.17056 | 0.17056 | 0.0 | 0.58 Other | | 0.03035 | | | 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: 272892 ave 272892 max 272892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272892 Ave neighs/atom = 34.1115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.831570560593, Press = -0.642253204626969 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 313.95121 -34364.113 0 -34039.503 1414.4107 160819.11 36000 310.50817 -34369.361 0 -34048.311 851.30152 160895.99 Loop time of 29.4813 on 1 procs for 1000 steps with 8000 atoms Performance: 2.931 ns/day, 8.189 hours/ns, 33.920 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 | 29.26 | 29.26 | 29.26 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021361 | 0.021361 | 0.021361 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.16979 | 0.16979 | 0.16979 | 0.0 | 0.58 Other | | 0.03021 | | | 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: 272936 ave 272936 max 272936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272936 Ave neighs/atom = 34.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.809744221935, Press = -0.744158912486319 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 310.50817 -34369.361 0 -34048.311 851.30152 160895.99 37000 311.41287 -34362.322 0 -34040.336 367.40445 160985.88 Loop time of 29.4051 on 1 procs for 1000 steps with 8000 atoms Performance: 2.938 ns/day, 8.168 hours/ns, 34.008 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 | 29.183 | 29.183 | 29.183 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02159 | 0.02159 | 0.02159 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.16999 | 0.16999 | 0.16999 | 0.0 | 0.58 Other | | 0.03046 | | | 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: 272836 ave 272836 max 272836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272836 Ave neighs/atom = 34.1045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.806904731048, Press = -0.610685960834956 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 311.41287 -34362.322 0 -34040.336 367.40445 160985.88 38000 319.52992 -34359.372 0 -34028.993 230.98071 161020.37 Loop time of 36.8836 on 1 procs for 1000 steps with 8000 atoms Performance: 2.343 ns/day, 10.245 hours/ns, 27.112 timesteps/s 96.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.595 | 36.595 | 36.595 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028764 | 0.028764 | 0.028764 | 0.0 | 0.08 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.23037 | 0.23037 | 0.23037 | 0.0 | 0.62 Other | | 0.0296 | | | 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: 272846 ave 272846 max 272846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272846 Ave neighs/atom = 34.1058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.835223093691, Press = -0.613747552492883 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 319.52992 -34359.372 0 -34028.993 230.98071 161020.37 39000 311.56683 -34363.721 0 -34041.576 244.78333 161002.69 Loop time of 41.6813 on 1 procs for 1000 steps with 8000 atoms Performance: 2.073 ns/day, 11.578 hours/ns, 23.992 timesteps/s 95.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.371 | 41.371 | 41.371 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03207 | 0.03207 | 0.03207 | 0.0 | 0.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24784 | 0.24784 | 0.24784 | 0.0 | 0.59 Other | | 0.0301 | | | 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: 272868 ave 272868 max 272868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272868 Ave neighs/atom = 34.1085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873235088049, Press = -0.769828292092888 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 311.56683 -34363.721 0 -34041.576 244.78333 161002.69 40000 317.60417 -34363.622 0 -34035.235 343.46577 160994.35 Loop time of 36.3843 on 1 procs for 1000 steps with 8000 atoms Performance: 2.375 ns/day, 10.107 hours/ns, 27.484 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 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029316 | 0.029316 | 0.029316 | 0.0 | 0.08 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.21705 | 0.21705 | 0.21705 | 0.0 | 0.60 Other | | 0.028 | | | 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: 272796 ave 272796 max 272796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272796 Ave neighs/atom = 34.0995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.915862035176, Press = -1.27929439610844 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 317.60417 -34363.622 0 -34035.235 343.46577 160994.35 41000 311.1864 -34361.294 0 -34039.542 81.907395 161032.26 Loop time of 34.2074 on 1 procs for 1000 steps with 8000 atoms Performance: 2.526 ns/day, 9.502 hours/ns, 29.233 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 | 33.943 | 33.943 | 33.943 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027957 | 0.027957 | 0.027957 | 0.0 | 0.08 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.2074 | 0.2074 | 0.2074 | 0.0 | 0.61 Other | | 0.02918 | | | 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: 272810 ave 272810 max 272810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272810 Ave neighs/atom = 34.1013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.93431034247, Press = -1.14374169520655 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 311.1864 -34361.294 0 -34039.542 81.907395 161032.26 42000 311.55206 -34368.105 0 -34045.975 -78.012486 161048.24 Loop time of 30.7059 on 1 procs for 1000 steps with 8000 atoms Performance: 2.814 ns/day, 8.529 hours/ns, 32.567 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 | 30.462 | 30.462 | 30.462 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024754 | 0.024754 | 0.024754 | 0.0 | 0.08 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.18856 | 0.18856 | 0.18856 | 0.0 | 0.61 Other | | 0.03096 | | | 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: 272910 ave 272910 max 272910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272910 Ave neighs/atom = 34.1138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.966467370784, Press = -0.910524334461018 Setting up Verlet run ... Unit style : metal Current step : 42000 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 42000 311.55206 -34368.105 0 -34045.975 -78.012486 161048.24 43000 311.59123 -34359.235 0 -34037.064 -182.24803 161077.45 Loop time of 31.2679 on 1 procs for 1000 steps with 8000 atoms Performance: 2.763 ns/day, 8.686 hours/ns, 31.982 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 | 31.026 | 31.026 | 31.026 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025006 | 0.025006 | 0.025006 | 0.0 | 0.08 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.18648 | 0.18648 | 0.18648 | 0.0 | 0.60 Other | | 0.03002 | | | 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: 272780 ave 272780 max 272780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272780 Ave neighs/atom = 34.0975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.942968476917, Press = -0.781579763643842 Setting up Verlet run ... Unit style : metal Current step : 43000 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 43000 311.59123 -34359.235 0 -34037.064 -182.24803 161077.45 44000 311.63866 -34367.813 0 -34045.594 -274.51471 161081.78 Loop time of 30.5191 on 1 procs for 1000 steps with 8000 atoms Performance: 2.831 ns/day, 8.478 hours/ns, 32.766 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 | 30.282 | 30.282 | 30.282 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02428 | 0.02428 | 0.02428 | 0.0 | 0.08 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.1826 | 0.1826 | 0.1826 | 0.0 | 0.60 Other | | 0.03038 | | | 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: 272806 ave 272806 max 272806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272806 Ave neighs/atom = 34.1007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.916615071086, Press = -0.691033912009471 Setting up Verlet run ... Unit style : metal Current step : 44000 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 44000 311.63866 -34367.813 0 -34045.594 -274.51471 161081.78 45000 309.48909 -34356.745 0 -34036.748 -349.00289 161106.75 Loop time of 30.2842 on 1 procs for 1000 steps with 8000 atoms Performance: 2.853 ns/day, 8.412 hours/ns, 33.020 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 | 30.048 | 30.048 | 30.048 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024268 | 0.024268 | 0.024268 | 0.0 | 0.08 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.18133 | 0.18133 | 0.18133 | 0.0 | 0.60 Other | | 0.03043 | | | 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: 272738 ave 272738 max 272738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272738 Ave neighs/atom = 34.0922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.901334990826, Press = -0.642241319577531 Setting up Verlet run ... Unit style : metal Current step : 45000 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 45000 309.48909 -34356.745 0 -34036.748 -349.00289 161106.75 46000 315.77022 -34368.406 0 -34041.915 -508.33907 161121.45 Loop time of 30.2932 on 1 procs for 1000 steps with 8000 atoms Performance: 2.852 ns/day, 8.415 hours/ns, 33.011 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 | 30.056 | 30.056 | 30.056 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02406 | 0.02406 | 0.02406 | 0.0 | 0.08 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18262 | 0.18262 | 0.18262 | 0.0 | 0.60 Other | | 0.03061 | | | 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: 272844 ave 272844 max 272844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272844 Ave neighs/atom = 34.1055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.893438178496, Press = -0.612800962404334 Setting up Verlet run ... Unit style : metal Current step : 46000 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 46000 315.77022 -34368.406 0 -34041.915 -508.33907 161121.45 47000 315.25687 -34363.667 0 -34037.707 -833.9777 161181.49 Loop time of 30.3677 on 1 procs for 1000 steps with 8000 atoms Performance: 2.845 ns/day, 8.435 hours/ns, 32.930 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 | 30.131 | 30.131 | 30.131 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024104 | 0.024104 | 0.024104 | 0.0 | 0.08 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.18186 | 0.18186 | 0.18186 | 0.0 | 0.60 Other | | 0.03027 | | | 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: 272710 ave 272710 max 272710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272710 Ave neighs/atom = 34.0887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.9369068539, Press = -0.677031159240675 Setting up Verlet run ... Unit style : metal Current step : 47000 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 47000 315.25687 -34363.667 0 -34037.707 -833.9777 161181.49 48000 310.01182 -34357.821 0 -34037.284 -971.53488 161207.74 Loop time of 30.3779 on 1 procs for 1000 steps with 8000 atoms Performance: 2.844 ns/day, 8.438 hours/ns, 32.919 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 | 30.141 | 30.141 | 30.141 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024089 | 0.024089 | 0.024089 | 0.0 | 0.08 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.18228 | 0.18228 | 0.18228 | 0.0 | 0.60 Other | | 0.03017 | | | 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: 272744 ave 272744 max 272744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272744 Ave neighs/atom = 34.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.95001428929, Press = -0.573492006351871 Setting up Verlet run ... Unit style : metal Current step : 48000 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 48000 310.01182 -34357.821 0 -34037.284 -971.53488 161207.74 49000 309.9 -34364.384 0 -34043.962 -615.1506 161138.07 Loop time of 30.3393 on 1 procs for 1000 steps with 8000 atoms Performance: 2.848 ns/day, 8.428 hours/ns, 32.961 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 | 30.102 | 30.102 | 30.102 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024332 | 0.024332 | 0.024332 | 0.0 | 0.08 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.18189 | 0.18189 | 0.18189 | 0.0 | 0.60 Other | | 0.03059 | | | 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: 272806 ave 272806 max 272806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272806 Ave neighs/atom = 34.1007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.980208985042, Press = -0.351448332834171 Setting up Verlet run ... Unit style : metal Current step : 49000 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 49000 309.9 -34364.384 0 -34043.962 -615.1506 161138.07 50000 309.47052 -34361.685 0 -34041.707 -379.53228 161102.31 Loop time of 30.3993 on 1 procs for 1000 steps with 8000 atoms Performance: 2.842 ns/day, 8.444 hours/ns, 32.896 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 | 30.164 | 30.164 | 30.164 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024031 | 0.024031 | 0.024031 | 0.0 | 0.08 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.18113 | 0.18113 | 0.18113 | 0.0 | 0.60 Other | | 0.0301 | | | 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: 272764 ave 272764 max 272764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272764 Ave neighs/atom = 34.0955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.983087158981, Press = -0.285363371300184 Setting up Verlet run ... Unit style : metal Current step : 50000 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 50000 309.47052 -34361.685 0 -34041.707 -379.53228 161102.31 51000 311.9567 -34362.266 0 -34039.718 -365.49087 161103.16 Loop time of 30.5138 on 1 procs for 1000 steps with 8000 atoms Performance: 2.832 ns/day, 8.476 hours/ns, 32.772 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 | 30.276 | 30.276 | 30.276 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025366 | 0.025366 | 0.025366 | 0.0 | 0.08 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18309 | 0.18309 | 0.18309 | 0.0 | 0.60 Other | | 0.02979 | | | 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: 272840 ave 272840 max 272840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272840 Ave neighs/atom = 34.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.953960250259, Press = -0.255397790708614 Setting up Verlet run ... Unit style : metal Current step : 51000 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 51000 311.9567 -34362.266 0 -34039.718 -365.49087 161103.16 52000 311.05728 -34365.576 0 -34043.958 -534.5003 161126.1 Loop time of 30.7925 on 1 procs for 1000 steps with 8000 atoms Performance: 2.806 ns/day, 8.553 hours/ns, 32.475 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 | 30.555 | 30.555 | 30.555 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024261 | 0.024261 | 0.024261 | 0.0 | 0.08 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.18284 | 0.18284 | 0.18284 | 0.0 | 0.59 Other | | 0.03066 | | | 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: 272816 ave 272816 max 272816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272816 Ave neighs/atom = 34.102 Neighbor list builds = 0 Dangerous builds = 0 161043.945679752 ALL DONE Total wall time: 0:28:42