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 1552.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.056 ns/day, 431.118 hours/ns, 0.644 timesteps/s 20.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1538.4 | 1538.4 | 1538.4 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4516 | 1.4516 | 1.4516 | 0.0 | 0.09 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 9.6002 | 9.6002 | 9.6002 | 0.0 | 0.62 Other | | 2.543 | | | 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: 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 1620.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.053 ns/day, 450.265 hours/ns, 0.617 timesteps/s 22.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1606.8 | 1606.8 | 1606.8 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.0906 | 2.0906 | 2.0906 | 0.0 | 0.13 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 10.7 | 10.7 | 10.7 | 0.0 | 0.66 Other | | 1.335 | | | 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: 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 1576.64 on 1 procs for 1000 steps with 8000 atoms Performance: 0.055 ns/day, 437.955 hours/ns, 0.634 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 | 1564 | 1564 | 1564 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68693 | 0.68693 | 0.68693 | 0.0 | 0.04 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 9.9214 | 9.9214 | 9.9214 | 0.0 | 0.63 Other | | 2.061 | | | 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: 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 1548 on 1 procs for 1000 steps with 8000 atoms Performance: 0.056 ns/day, 430.001 hours/ns, 0.646 timesteps/s 23.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1535.5 | 1535.5 | 1535.5 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1358 | 1.1358 | 1.1358 | 0.0 | 0.07 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 9.5134 | 9.5134 | 9.5134 | 0.0 | 0.61 Other | | 1.876 | | | 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: 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 1499.49 on 1 procs for 1000 steps with 8000 atoms Performance: 0.058 ns/day, 416.525 hours/ns, 0.667 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 | 1486.3 | 1486.3 | 1486.3 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.7247 | 1.7247 | 1.7247 | 0.0 | 0.12 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 10.021 | 10.021 | 10.021 | 0.0 | 0.67 Other | | 1.457 | | | 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: 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 1503.76 on 1 procs for 1000 steps with 8000 atoms Performance: 0.057 ns/day, 417.710 hours/ns, 0.665 timesteps/s 23.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1492.3 | 1492.3 | 1492.3 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1387 | 1.1387 | 1.1387 | 0.0 | 0.08 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 9.0208 | 9.0208 | 9.0208 | 0.0 | 0.60 Other | | 1.286 | | | 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 1401.39 on 1 procs for 1000 steps with 8000 atoms Performance: 0.062 ns/day, 389.274 hours/ns, 0.714 timesteps/s 25.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1388.7 | 1388.7 | 1388.7 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0442 | 1.0442 | 1.0442 | 0.0 | 0.07 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 10.425 | 10.425 | 10.425 | 0.0 | 0.74 Other | | 1.216 | | | 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 1327.72 on 1 procs for 1000 steps with 8000 atoms Performance: 0.065 ns/day, 368.811 hours/ns, 0.753 timesteps/s 26.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1318 | 1318 | 1318 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.66173 | 0.66173 | 0.66173 | 0.0 | 0.05 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 7.4794 | 7.4794 | 7.4794 | 0.0 | 0.56 Other | | 1.549 | | | 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: 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 1220.21 on 1 procs for 1000 steps with 8000 atoms Performance: 0.071 ns/day, 338.947 hours/ns, 0.820 timesteps/s 29.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1208.8 | 1208.8 | 1208.8 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91264 | 0.91264 | 0.91264 | 0.0 | 0.07 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 9.291 | 9.291 | 9.291 | 0.0 | 0.76 Other | | 1.223 | | | 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: 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 1183.93 on 1 procs for 1000 steps with 8000 atoms Performance: 0.073 ns/day, 328.869 hours/ns, 0.845 timesteps/s 29.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1175 | 1175 | 1175 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3015 | 1.3015 | 1.3015 | 0.0 | 0.11 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 6.5761 | 6.5761 | 6.5761 | 0.0 | 0.56 Other | | 1.064 | | | 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: 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 1106.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.078 ns/day, 307.273 hours/ns, 0.904 timesteps/s 32.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1097.9 | 1097.9 | 1097.9 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82997 | 0.82997 | 0.82997 | 0.0 | 0.07 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 7.1867 | 7.1867 | 7.1867 | 0.0 | 0.65 Other | | 1.202 | | | 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: 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 1091.19 on 1 procs for 1000 steps with 8000 atoms Performance: 0.079 ns/day, 303.108 hours/ns, 0.916 timesteps/s 32.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1082.3 | 1082.3 | 1082.3 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3021 | 1.3021 | 1.3021 | 0.0 | 0.12 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 6.6133 | 6.6133 | 6.6133 | 0.0 | 0.61 Other | | 1.006 | | | 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: 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 1049.86 on 1 procs for 1000 steps with 8000 atoms Performance: 0.082 ns/day, 291.629 hours/ns, 0.953 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1041 | 1041 | 1041 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2166 | 1.2166 | 1.2166 | 0.0 | 0.12 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 6.7565 | 6.7565 | 6.7565 | 0.0 | 0.64 Other | | 0.8701 | | | 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: 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 1221.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.071 ns/day, 339.223 hours/ns, 0.819 timesteps/s 28.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1209.2 | 1209.2 | 1209.2 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0478 | 1.0478 | 1.0478 | 0.0 | 0.09 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 9.0479 | 9.0479 | 9.0479 | 0.0 | 0.74 Other | | 1.881 | | | 0.15 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 1177.29 on 1 procs for 1000 steps with 8000 atoms Performance: 0.073 ns/day, 327.026 hours/ns, 0.849 timesteps/s 29.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1167.8 | 1167.8 | 1167.8 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6193 | 1.6193 | 1.6193 | 0.0 | 0.14 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 6.5694 | 6.5694 | 6.5694 | 0.0 | 0.56 Other | | 1.313 | | | 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: 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 1165.73 on 1 procs for 1000 steps with 8000 atoms Performance: 0.074 ns/day, 323.815 hours/ns, 0.858 timesteps/s 29.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1156.4 | 1156.4 | 1156.4 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0077 | 1.0077 | 1.0077 | 0.0 | 0.09 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 7.2749 | 7.2749 | 7.2749 | 0.0 | 0.62 Other | | 1.097 | | | 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: 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 1137.29 on 1 procs for 1000 steps with 8000 atoms Performance: 0.076 ns/day, 315.913 hours/ns, 0.879 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 | 1127.8 | 1127.8 | 1127.8 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91158 | 0.91158 | 0.91158 | 0.0 | 0.08 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 7.4881 | 7.4881 | 7.4881 | 0.0 | 0.66 Other | | 1.096 | | | 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 1135.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.076 ns/day, 315.363 hours/ns, 0.881 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 | 1125.2 | 1125.2 | 1125.2 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2114 | 1.2114 | 1.2114 | 0.0 | 0.11 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 7.4435 | 7.4435 | 7.4435 | 0.0 | 0.66 Other | | 1.459 | | | 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: 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 1136.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.076 ns/day, 315.561 hours/ns, 0.880 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 | 1127.2 | 1127.2 | 1127.2 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74181 | 0.74181 | 0.74181 | 0.0 | 0.07 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 6.7591 | 6.7591 | 6.7591 | 0.0 | 0.59 Other | | 1.292 | | | 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: 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 1110.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.078 ns/day, 308.357 hours/ns, 0.901 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 | 1101.5 | 1101.5 | 1101.5 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.61036 | 0.61036 | 0.61036 | 0.0 | 0.05 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 6.8171 | 6.8171 | 6.8171 | 0.0 | 0.61 Other | | 1.185 | | | 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: 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 1089.4 on 1 procs for 1000 steps with 8000 atoms Performance: 0.079 ns/day, 302.611 hours/ns, 0.918 timesteps/s 32.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1081.6 | 1081.6 | 1081.6 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87211 | 0.87211 | 0.87211 | 0.0 | 0.08 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 6.3052 | 6.3052 | 6.3052 | 0.0 | 0.58 Other | | 0.5798 | | | 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: 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 1016.15 on 1 procs for 1000 steps with 8000 atoms Performance: 0.085 ns/day, 282.263 hours/ns, 0.984 timesteps/s 34.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1007.7 | 1007.7 | 1007.7 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.62691 | 0.62691 | 0.62691 | 0.0 | 0.06 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 6.1093 | 6.1093 | 6.1093 | 0.0 | 0.60 Other | | 1.731 | | | 0.17 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 967.224 on 1 procs for 1000 steps with 8000 atoms Performance: 0.089 ns/day, 268.673 hours/ns, 1.034 timesteps/s 36.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 959.04 | 959.04 | 959.04 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98551 | 0.98551 | 0.98551 | 0.0 | 0.10 Output | 0.021703 | 0.021703 | 0.021703 | 0.0 | 0.00 Modify | 6.6014 | 6.6014 | 6.6014 | 0.0 | 0.68 Other | | 0.5774 | | | 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: 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 962.339 on 1 procs for 1000 steps with 8000 atoms Performance: 0.090 ns/day, 267.316 hours/ns, 1.039 timesteps/s 38.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 955.65 | 955.65 | 955.65 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40846 | 0.40846 | 0.40846 | 0.0 | 0.04 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 5.1995 | 5.1995 | 5.1995 | 0.0 | 0.54 Other | | 1.082 | | | 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: 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 1107.77 on 1 procs for 1000 steps with 8000 atoms Performance: 0.078 ns/day, 307.714 hours/ns, 0.903 timesteps/s 34.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1098.7 | 1098.7 | 1098.7 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99893 | 0.99893 | 0.99893 | 0.0 | 0.09 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 6.9481 | 6.9481 | 6.9481 | 0.0 | 0.63 Other | | 1.132 | | | 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 1082.52 on 1 procs for 1000 steps with 8000 atoms Performance: 0.080 ns/day, 300.700 hours/ns, 0.924 timesteps/s 34.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1073.9 | 1073.9 | 1073.9 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97679 | 0.97679 | 0.97679 | 0.0 | 0.09 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 6.5984 | 6.5984 | 6.5984 | 0.0 | 0.61 Other | | 1.014 | | | 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: 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 1062.53 on 1 procs for 1000 steps with 8000 atoms Performance: 0.081 ns/day, 295.147 hours/ns, 0.941 timesteps/s 35.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1045.1 | 1045.1 | 1045.1 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.435 | 1.435 | 1.435 | 0.0 | 0.14 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 13.846 | 13.846 | 13.846 | 0.0 | 1.30 Other | | 2.131 | | | 0.20 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 957.376 on 1 procs for 1000 steps with 8000 atoms Performance: 0.090 ns/day, 265.938 hours/ns, 1.045 timesteps/s 39.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 948.71 | 948.71 | 948.71 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99918 | 0.99918 | 0.99918 | 0.0 | 0.10 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 6.4892 | 6.4892 | 6.4892 | 0.0 | 0.68 Other | | 1.176 | | | 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: 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 907.213 on 1 procs for 1000 steps with 8000 atoms Performance: 0.095 ns/day, 252.004 hours/ns, 1.102 timesteps/s 41.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 897.24 | 897.24 | 897.24 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93724 | 0.93724 | 0.93724 | 0.0 | 0.10 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 8.3169 | 8.3169 | 8.3169 | 0.0 | 0.92 Other | | 0.7223 | | | 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: 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 887.638 on 1 procs for 1000 steps with 8000 atoms Performance: 0.097 ns/day, 246.566 hours/ns, 1.127 timesteps/s 42.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 878.92 | 878.92 | 878.92 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82331 | 0.82331 | 0.82331 | 0.0 | 0.09 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 6.6309 | 6.6309 | 6.6309 | 0.0 | 0.75 Other | | 1.264 | | | 0.14 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 889.629 on 1 procs for 1000 steps with 8000 atoms Performance: 0.097 ns/day, 247.119 hours/ns, 1.124 timesteps/s 42.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 881.08 | 881.08 | 881.08 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49283 | 0.49283 | 0.49283 | 0.0 | 0.06 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 6.9873 | 6.9873 | 6.9873 | 0.0 | 0.79 Other | | 1.069 | | | 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: 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 776.987 on 1 procs for 1000 steps with 8000 atoms Performance: 0.111 ns/day, 215.830 hours/ns, 1.287 timesteps/s 48.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 770.04 | 770.04 | 770.04 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6473 | 0.6473 | 0.6473 | 0.0 | 0.08 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 5.5656 | 5.5656 | 5.5656 | 0.0 | 0.72 Other | | 0.7341 | | | 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 = 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 756.341 on 1 procs for 1000 steps with 8000 atoms Performance: 0.114 ns/day, 210.095 hours/ns, 1.322 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 | 750.31 | 750.31 | 750.31 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77823 | 0.77823 | 0.77823 | 0.0 | 0.10 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 4.0398 | 4.0398 | 4.0398 | 0.0 | 0.53 Other | | 1.212 | | | 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: 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 730.201 on 1 procs for 1000 steps with 8000 atoms Performance: 0.118 ns/day, 202.834 hours/ns, 1.369 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 | 724.06 | 724.06 | 724.06 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46289 | 0.46289 | 0.46289 | 0.0 | 0.06 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 4.9126 | 4.9126 | 4.9126 | 0.0 | 0.67 Other | | 0.7704 | | | 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: 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 732.517 on 1 procs for 1000 steps with 8000 atoms Performance: 0.118 ns/day, 203.477 hours/ns, 1.365 timesteps/s 51.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 725.83 | 725.83 | 725.83 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0299 | 1.0299 | 1.0299 | 0.0 | 0.14 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 4.3512 | 4.3512 | 4.3512 | 0.0 | 0.59 Other | | 1.31 | | | 0.18 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 845.497 on 1 procs for 1000 steps with 8000 atoms Performance: 0.102 ns/day, 234.860 hours/ns, 1.183 timesteps/s 44.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 838.78 | 838.78 | 838.78 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37423 | 0.37423 | 0.37423 | 0.0 | 0.04 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 5.525 | 5.525 | 5.525 | 0.0 | 0.65 Other | | 0.8196 | | | 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 932.113 on 1 procs for 1000 steps with 8000 atoms Performance: 0.093 ns/day, 258.920 hours/ns, 1.073 timesteps/s 40.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 924.36 | 924.36 | 924.36 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51334 | 0.51334 | 0.51334 | 0.0 | 0.06 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 6.0463 | 6.0463 | 6.0463 | 0.0 | 0.65 Other | | 1.193 | | | 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: 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 1031.85 on 1 procs for 1000 steps with 8000 atoms Performance: 0.084 ns/day, 286.624 hours/ns, 0.969 timesteps/s 36.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1023.4 | 1023.4 | 1023.4 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2006 | 1.2006 | 1.2006 | 0.0 | 0.12 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 6.1806 | 6.1806 | 6.1806 | 0.0 | 0.60 Other | | 1.085 | | | 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: 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 1036.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.083 ns/day, 287.954 hours/ns, 0.965 timesteps/s 36.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1028.8 | 1028.8 | 1028.8 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.75262 | 0.75262 | 0.75262 | 0.0 | 0.07 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 6.2256 | 6.2256 | 6.2256 | 0.0 | 0.60 Other | | 0.8379 | | | 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: 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 1021.52 on 1 procs for 1000 steps with 8000 atoms Performance: 0.085 ns/day, 283.757 hours/ns, 0.979 timesteps/s 36.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1012.9 | 1012.9 | 1012.9 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0299 | 1.0299 | 1.0299 | 0.0 | 0.10 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 6.1829 | 6.1829 | 6.1829 | 0.0 | 0.61 Other | | 1.418 | | | 0.14 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 951.255 on 1 procs for 1000 steps with 8000 atoms Performance: 0.091 ns/day, 264.238 hours/ns, 1.051 timesteps/s 39.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 943.62 | 943.62 | 943.62 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6897 | 0.6897 | 0.6897 | 0.0 | 0.07 Output | 0.0449 | 0.0449 | 0.0449 | 0.0 | 0.00 Modify | 5.9117 | 5.9117 | 5.9117 | 0.0 | 0.62 Other | | 0.9876 | | | 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: 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 861.114 on 1 procs for 1000 steps with 8000 atoms Performance: 0.100 ns/day, 239.198 hours/ns, 1.161 timesteps/s 43.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 854.02 | 854.02 | 854.02 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57438 | 0.57438 | 0.57438 | 0.0 | 0.07 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 5.3796 | 5.3796 | 5.3796 | 0.0 | 0.62 Other | | 1.142 | | | 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: 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 831.746 on 1 procs for 1000 steps with 8000 atoms Performance: 0.104 ns/day, 231.041 hours/ns, 1.202 timesteps/s 44.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 825.19 | 825.19 | 825.19 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.69325 | 0.69325 | 0.69325 | 0.0 | 0.08 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 5.0301 | 5.0301 | 5.0301 | 0.0 | 0.60 Other | | 0.8353 | | | 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 838.444 on 1 procs for 1000 steps with 8000 atoms Performance: 0.103 ns/day, 232.901 hours/ns, 1.193 timesteps/s 44.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 831.51 | 831.51 | 831.51 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96691 | 0.96691 | 0.96691 | 0.0 | 0.12 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 5.1817 | 5.1817 | 5.1817 | 0.0 | 0.62 Other | | 0.786 | | | 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: 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 837.733 on 1 procs for 1000 steps with 8000 atoms Performance: 0.103 ns/day, 232.704 hours/ns, 1.194 timesteps/s 44.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 831.04 | 831.04 | 831.04 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86149 | 0.86149 | 0.86149 | 0.0 | 0.10 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 5.0914 | 5.0914 | 5.0914 | 0.0 | 0.61 Other | | 0.7361 | | | 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: 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 996.771 on 1 procs for 1000 steps with 8000 atoms Performance: 0.087 ns/day, 276.881 hours/ns, 1.003 timesteps/s 37.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 989.57 | 989.57 | 989.57 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0312 | 1.0312 | 1.0312 | 0.0 | 0.10 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 5.6386 | 5.6386 | 5.6386 | 0.0 | 0.57 Other | | 0.5327 | | | 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: 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 1157.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.075 ns/day, 321.563 hours/ns, 0.864 timesteps/s 32.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1147.6 | 1147.6 | 1147.6 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4473 | 1.4473 | 1.4473 | 0.0 | 0.13 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 7.3839 | 7.3839 | 7.3839 | 0.0 | 0.64 Other | | 1.174 | | | 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 1155.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.075 ns/day, 321.008 hours/ns, 0.865 timesteps/s 32.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1145.5 | 1145.5 | 1145.5 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0976 | 1.0976 | 1.0976 | 0.0 | 0.09 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 7.6127 | 7.6127 | 7.6127 | 0.0 | 0.66 Other | | 1.438 | | | 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: 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 1176.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.073 ns/day, 326.790 hours/ns, 0.850 timesteps/s 31.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1166.5 | 1166.5 | 1166.5 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0887 | 1.0887 | 1.0887 | 0.0 | 0.09 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 7.6015 | 7.6015 | 7.6015 | 0.0 | 0.65 Other | | 1.299 | | | 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 = 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 1163.73 on 1 procs for 1000 steps with 8000 atoms Performance: 0.074 ns/day, 323.259 hours/ns, 0.859 timesteps/s 32.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1154.3 | 1154.3 | 1154.3 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91325 | 0.91325 | 0.91325 | 0.0 | 0.08 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 7.3709 | 7.3709 | 7.3709 | 0.0 | 0.63 Other | | 1.116 | | | 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 1147.39 on 1 procs for 1000 steps with 8000 atoms Performance: 0.075 ns/day, 318.720 hours/ns, 0.872 timesteps/s 32.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1137.2 | 1137.2 | 1137.2 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47006 | 0.47006 | 0.47006 | 0.0 | 0.04 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 8.9718 | 8.9718 | 8.9718 | 0.0 | 0.78 Other | | 0.7806 | | | 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: 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 1132.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.076 ns/day, 314.481 hours/ns, 0.883 timesteps/s 32.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1122.7 | 1122.7 | 1122.7 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79122 | 0.79122 | 0.79122 | 0.0 | 0.07 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 7.3975 | 7.3975 | 7.3975 | 0.0 | 0.65 Other | | 1.246 | | | 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: 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: 15:44:44