LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.93554 4.93554 4.93554 Created orthogonal box = (0 0 0) to (49.3554 49.3554 49.3554) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000379086 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 120227.910676901 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.1002 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) = 9.434 | 9.434 | 9.434 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8009.5842 -8009.5842 -8140.4403 -8140.4403 253.15 253.15 120227.91 120227.91 1162.5251 1162.5251 1000 -7863.0304 -7863.0304 -7994.589 -7994.589 254.50908 254.50908 121786.41 121786.41 636.73635 636.73635 Loop time of 61.3362 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.038 hours/ns, 16.304 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.853 | 60.853 | 60.853 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10813 | 0.10813 | 0.10813 | 0.0 | 0.18 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.35152 | 0.35152 | 0.35152 | 0.0 | 0.57 Other | | 0.02305 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 380 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) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7863.0304 -7863.0304 -7994.589 -7994.589 254.50908 254.50908 121786.41 121786.41 636.73635 636.73635 2000 -7886.4576 -7886.4576 -8011.0007 -8011.0007 240.93706 240.93706 121788 121788 1.7614565 1.7614565 Loop time of 61.3622 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.045 hours/ns, 16.297 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.82 | 60.82 | 60.82 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17364 | 0.17364 | 0.17364 | 0.0 | 0.28 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.34571 | 0.34571 | 0.34571 | 0.0 | 0.56 Other | | 0.02273 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50738e+06 ave 1.50455e+06 max 1.50455e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504550 Ave neighs/atom = 376.137 Neighbor list builds = 1 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) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7803.6167 -7803.6167 -7968.8365 -7968.8365 319.62901 319.62901 122351.97 122351.97 -156.35495 -156.35495 3000 -7787.8976 -7787.8976 -7961.8545 -7961.8545 336.5313 336.5313 122330.56 122330.56 251.29933 251.29933 Loop time of 61.4203 on 1 procs for 1000 steps with 4000 atoms Performance: 1.407 ns/day, 17.061 hours/ns, 16.281 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.881 | 60.881 | 60.881 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1682 | 0.1682 | 0.1682 | 0.0 | 0.27 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.28835 | 0.28835 | 0.28835 | 0.0 | 0.47 Other | | 0.08272 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50435e+06 ave 1.50435e+06 max 1.50435e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504350 Ave neighs/atom = 376.087 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) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7787.8976 -7787.8976 -7961.8545 -7961.8545 336.5313 336.5313 122330.56 122330.56 251.29933 251.29933 4000 -7788.4598 -7788.4598 -7963.8299 -7963.8299 339.26547 339.26547 122309.41 122309.41 276.78717 276.78717 Loop time of 60.5555 on 1 procs for 1000 steps with 4000 atoms Performance: 1.427 ns/day, 16.821 hours/ns, 16.514 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.106 | 60.106 | 60.106 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10842 | 0.10842 | 0.10842 | 0.0 | 0.18 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.3182 | 0.3182 | 0.3182 | 0.0 | 0.53 Other | | 0.02281 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50442e+06 ave 1.50442e+06 max 1.50442e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504424 Ave neighs/atom = 376.106 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) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7788.4598 -7788.4598 -7963.8299 -7963.8299 339.26547 339.26547 122309.41 122309.41 276.78717 276.78717 5000 -7787.8378 -7787.8378 -7963.3666 -7963.3666 339.57232 339.57232 122502.07 122502.07 -356.93963 -351.86542 Loop time of 60.2894 on 1 procs for 1000 steps with 4000 atoms Performance: 1.433 ns/day, 16.747 hours/ns, 16.587 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.871 | 59.871 | 59.871 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12801 | 0.12801 | 0.12801 | 0.0 | 0.21 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.24789 | 0.24789 | 0.24789 | 0.0 | 0.41 Other | | 0.04289 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50629e+06 ave 1.50629e+06 max 1.50629e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506286 Ave neighs/atom = 376.572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 276.474458423363, Press = 31.0366328777238 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7852.5664 -7852.5664 -7997.0384 -7997.0384 279.49099 279.49099 122061.55 122061.55 -271.86542 -271.86542 6000 -7858.1807 -7858.1807 -7996.1709 -7996.1709 266.95147 266.95147 121989.99 121989.99 -75.437008 -75.437008 Loop time of 63.2178 on 1 procs for 1000 steps with 4000 atoms Performance: 1.367 ns/day, 17.560 hours/ns, 15.818 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.612 | 62.612 | 62.612 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18099 | 0.18099 | 0.18099 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4017 | 0.4017 | 0.4017 | 0.0 | 0.64 Other | | 0.02265 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50603e+06 ave 1.50603e+06 max 1.50603e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506034 Ave neighs/atom = 376.509 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.855333550961, Press = 10.1062272504149 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7858.1807 -7858.1807 -7996.1709 -7996.1709 266.95147 266.95147 121989.99 121989.99 -75.437008 -75.437008 7000 -7858.3582 -7858.3582 -7996.1959 -7996.1959 266.65647 266.65647 122084.7 122084.7 -399.17095 -399.17095 Loop time of 61.7532 on 1 procs for 1000 steps with 4000 atoms Performance: 1.399 ns/day, 17.154 hours/ns, 16.193 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.328 | 61.328 | 61.328 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12823 | 0.12823 | 0.12823 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26018 | 0.26018 | 0.26018 | 0.0 | 0.42 Other | | 0.03708 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50633e+06 ave 1.50633e+06 max 1.50633e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506332 Ave neighs/atom = 376.583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.351786192095, Press = 1.31880684519697 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7858.3582 -7858.3582 -7996.1959 -7996.1959 266.65647 266.65647 122084.7 122084.7 -399.17095 -399.17095 8000 -7854.5275 -7854.5275 -7996.6801 -7996.6801 275.00388 275.00388 122102.75 122102.75 -421.97413 -421.97413 Loop time of 61.0196 on 1 procs for 1000 steps with 4000 atoms Performance: 1.416 ns/day, 16.950 hours/ns, 16.388 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.546 | 60.546 | 60.546 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10772 | 0.10772 | 0.10772 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32171 | 0.32171 | 0.32171 | 0.0 | 0.53 Other | | 0.04461 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50603e+06 ave 1.50603e+06 max 1.50603e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506030 Ave neighs/atom = 376.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.268667069492, Press = 5.01260921488024 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7854.5275 -7854.5275 -7996.6801 -7996.6801 275.00388 275.00388 122102.75 122102.75 -421.97413 -421.97413 9000 -7851.9306 -7851.9306 -7993.0467 -7993.0467 272.99867 272.99867 122156.66 122156.66 -495.40318 -495.40318 Loop time of 65.697 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.249 hours/ns, 15.221 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.15 | 65.15 | 65.15 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18795 | 0.18795 | 0.18795 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28162 | 0.28162 | 0.28162 | 0.0 | 0.43 Other | | 0.07694 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50573e+06 ave 1.50573e+06 max 1.50573e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505726 Ave neighs/atom = 376.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.246671268202, Press = 1.25895080691364 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TototEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7795.219 -7795.219 -7965.8355 -7965.8355 330.06927 330.06927 122476.03 122476.03 -413.50491 -413.50491 10000 -7788.358 -7788.358 -7960.566 -7960.566 333.148 333.148 122369.87 122369.87 132.76364 132.76364 Loop time of 70.2338 on 1 procs for 1000 steps with 4000 atoms Performance: 1.230 ns/day, 19.509 hours/ns, 14.238 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.617 | 69.617 | 69.617 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12642 | 0.12642 | 0.12642 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.46832 | 0.46832 | 0.46832 | 0.0 | 0.67 Other | | 0.02219 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50362e+06 ave 1.50362e+06 max 1.50362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1503622 Ave neighs/atom = 375.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.796407788366, Press = -0.366229437982003 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7788.358 -7788.358 -7960.566 -7960.566 333.148 333.148 122369.87 122369.87 132.76364 132.76364 11000 -7791.6858 -7791.6858 -7962.7101 -7962.7101 330.85795 330.85795 122534.79 122534.79 -492.55028 -492.55028 Loop time of 71.0503 on 1 procs for 1000 steps with 4000 atoms Performance: 1.216 ns/day, 19.736 hours/ns, 14.075 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.437 | 70.437 | 70.437 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18691 | 0.18691 | 0.18691 | 0.0 | 0.26 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.38439 | 0.38439 | 0.38439 | 0.0 | 0.54 Other | | 0.04211 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50409e+06 ave 1.50409e+06 max 1.50409e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504088 Ave neighs/atom = 376.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.946291242519, Press = -1.40999253942132 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7791.6858 -7791.6858 -7962.7101 -7962.7101 330.85795 330.85795 122534.79 122534.79 -492.55028 -492.55028 12000 -7790.4817 -7790.4817 -7960.1552 -7960.1552 328.24487 328.24487 122257.33 122257.33 524.6024 524.6024 Loop time of 69.3944 on 1 procs for 1000 steps with 4000 atoms Performance: 1.245 ns/day, 19.276 hours/ns, 14.410 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.947 | 68.947 | 68.947 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15698 | 0.15698 | 0.15698 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26852 | 0.26852 | 0.26852 | 0.0 | 0.39 Other | | 0.02201 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50322e+06 ave 1.50322e+06 max 1.50322e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1503220 Ave neighs/atom = 375.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.880142952153, Press = 1.62422281851697 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7790.4817 -7790.4817 -7960.1552 -7960.1552 328.24487 328.24487 122257.33 122257.33 524.6024 524.6024 13000 -7787.2285 -7787.2285 -7962.1409 -7962.1409 338.37981 338.37981 122562.17 122562.17 -524.6185 -524.6185 Loop time of 65.4376 on 1 procs for 1000 steps with 4000 atoms Performance: 1.320 ns/day, 18.177 hours/ns, 15.282 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.829 | 64.829 | 64.829 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12673 | 0.12673 | 0.12673 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39976 | 0.39976 | 0.39976 | 0.0 | 0.61 Other | | 0.08232 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50462e+06 ave 1.50462e+06 max 1.50462e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504622 Ave neighs/atom = 376.156 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.042340781349, Press = -2.03827872439734 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7787.2285 -7787.2285 -7962.1409 -7962.1409 338.37981 338.37981 122562.17 122562.17 -524.6185 -524.6185 14000 -7789.7277 -7789.7277 -7964.8255 -7964.8255 338.73867 338.73867 122284.13 122284.13 301.94208 301.94208 Loop time of 65.2521 on 1 procs for 1000 steps with 4000 atoms Performance: 1.324 ns/day, 18.126 hours/ns, 15.325 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.718 | 64.718 | 64.718 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18813 | 0.18813 | 0.18813 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27396 | 0.27396 | 0.27396 | 0.0 | 0.42 Other | | 0.07217 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50308e+06 ave 1.50308e+06 max 1.50308e+06 min Hist 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507644 Ave neighs/atom = 376.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.652203755791, Press = -0.122291002479919 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7874.6724 -7874.6724 -8005.7209 -8005.7209 253.52221 253.52221 121851.08 121851.08 42.088759 42.088759 15000 -7877.2785 -7877.2785 -8006.2662 -8006.2662 249.53544 249.53544 121850.31 121850.31 2.597313 2.597313 Loop time of 62.1031 on 1 procs for 1000 steps with 4000 atoms Performance: 1.391 ns/day, 17.251 hours/ns, 16.102 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.584 | 61.584 | 61.584 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086859 | 0.086859 | 0.086859 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37 | 0.37 | 0.37 | 0.0 | 0.60 Other | | 0.06257 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50747e+06 ave 1.50747e+06 max 1.50747e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507474 Ave neighs/atom = 376.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.619641825024, Press = 1.35959673891825 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7877.2785 -7877.2785 -8006.2662 -8006.2662 249.53544 249.53544 121850.31 121850.31 2.597313 2.597313 16000 -7875.8644 -7875.8644 -8006.546 -8006.546 252.81246 252.81246 121988.48 121988.48 -462.96963 -462.96963 Loop time of 60.5108 on 1 procs for 1000 steps with 4000 atoms Performance: 1.428 ns/day, 16.809 hours/ns, 16.526 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.02 | 60.02 | 60.02 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10752 | 0.10752 | 0.10752 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28011 | 0.28011 | 0.28011 | 0.0 | 0.46 Other | | 0.1028 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50742e+06 ave 1.50742e+06 max 1.50742e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507416 Ave neighs/atom = 376.854 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.596004461893, Press = -0.311030407023014 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7875.8644 -7875.8644 -8006.546 -8006.546 252.81246 252.81246 121988.48 121988.48 -462.96963 -462.96963 17000 -7877.3396 -7877.3396 -8005.7545 -8005.7545 248.4274 248.4274 121845.05 121845.05 26.658937 26.658937 Loop time of 58.8146 on 1 procs for 1000 steps with 4000 atoms Performance: 1.469 ns/day, 16.337 hours/ns, 17.003 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.372 | 58.372 | 58.372 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14069 | 0.14069 | 0.14069 | 0.0 | 0.24 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.27973 | 0.27973 | 0.27973 | 0.0 | 0.48 Other | | 0.02244 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50663e+06 ave 1.50663e+06 max 1.50663e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506632 Ave neighs/atom = 376.658 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.546014601705, Press = -2.33383920328839 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7877.3396 -7877.3396 -8005.7545 -8005.7545 248.4274 248.4274 121845.05 121845.05 26.658937 26.658937 18000 -7878.2041 -7878.2041 -8006.3063 -8006.3063 247.82232 247.82232 121614.95 121614.95 801.67812 801.67812 Loop time of 56.701 on 1 procs for 1000 steps with 4000 atoms Performance: 1.524 ns/day, 15.750 hours/ns, 17.636 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.299 | 56.299 | 56.299 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.138 | 0.138 | 0.138 | 0.0 | 0.24 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.20104 | 0.20104 | 0.20104 | 0.0 | 0.35 Other | | 0.06274 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50733e+06 ave 1.50733e+06 max 1.50733e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507328 Ave neighs/atom = 376.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.514440230506, Press = 0.445661060580208 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7878.2041 -7878.2041 -8006.3063 -8006.3063 247.82232 247.82232 121614.95 121614.95 801.67812 801.67812 19000 -7871.3217 -7871.3217 -8004.8614 -8004.8614 258.34161 258.34161 121838.6 121838.6 137.8778 137.8778 Loop time of 51.6509 on 1 procs for 1000 steps with 4000 atoms Performance: 1.673 ns/day, 14.347 hours/ns, 19.361 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.22 | 51.22 | 51.22 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0878 | 0.0878 | 0.0878 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32055 | 0.32055 | 0.32055 | 0.0 | 0.62 Other | | 0.02256 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50853e+06 ave 1.50853e+06 max 1.50853e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508534 Ave neighs/atom = 377.134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.521026427514, Press = 0.754951634512226 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7871.3217 -7871.3217 -8004.8614 -8004.8614 258.34161 258.34161 121838.6 121838.6 137.8778 137.8778 20000 -7877.2075 -7877.2075 -8008.7251 -8008.7251 254.4297 254.4297 121969.9 121969.9 -466.62127 -466.62127 Loop time of 44.8386 on 1 procs for 1000 steps with 4000 atoms Performance: 1.927 ns/day, 12.455 hours/ns, 22.302 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.525 | 44.525 | 44.525 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068569 | 0.068569 | 0.068569 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20192 | 0.20192 | 0.20192 | 0.0 | 0.45 Other | | 0.04288 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50745e+06 ave 1.50745e+06 max 1.50745e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507448 Ave neighs/atom = 376.862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.492777157653, Press = -0.023297308850041 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7877.2075 -7877.2075 -8008.7251 -8008.7251 254.4297 254.4297 121969.9 121969.9 -466.62127 -466.62127 21000 -7879.5191 -7879.5191 -8007.2598 -8007.2598 247.1231 247.1231 121847.4 121847.4 -29.385739 -29.385739 Loop time of 46.9583 on 1 procs for 1000 steps with 4000 atoms Performance: 1.840 ns/day, 13.044 hours/ns, 21.296 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.565 | 46.565 | 46.565 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12902 | 0.12902 | 0.12902 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20154 | 0.20154 | 0.20154 | 0.0 | 0.43 Other | | 0.06271 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50693e+06 ave 1.50693e+06 max 1.50693e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506932 Ave neighs/atom = 376.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.442799758728, Press = -0.280374494295073 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory al6 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7836.7192 -7836.7192 -7987.2329 -7987.2329 291.17891 291.17891 122084.55 122084.55 37.748198 37.748198 22000 -7831.7879 -7831.7879 -7983.5468 -7983.5468 293.58786 293.58786 122114.6 122114.6 54.962368 54.962368 Loop time of 48.9654 on 1 procs for 1000 steps with 4000 atoms Performance: 1.765 ns/day, 13.602 hours/ns, 20.423 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.565 | 48.565 | 48.565 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10716 | 0.10716 | 0.10716 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27096 | 0.27096 | 0.27096 | 0.0 | 0.55 Other | | 0.02251 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50587e+06 ave 1.50587e+06 max 1.50587e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505866 Ave neighs/atom = 376.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.286509198156, Press = 0.507643012641696 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7831.7879 -7831.7879 -7983.5468 -7983.5468 293.58786 293.58786 122114.6 122114.6 54.962368 54.962368 23000 -7835.0698 -7835.0698 -7986.374 -7986.374 292.70826 292.70826 122097.26 122097.26 17.219657 17.219657 Loop time of 44.9475 on 1 procs for 1000 steps with 4000 atoms Performance: 1.922 ns/day, 12.485 hours/ns, 22.248 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.587 | 44.587 | 44.587 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067848 | 0.067848 | 0.067848 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24997 | 0.24997 | 0.24997 | 0.0 | 0.56 Other | | 0.04282 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50571e+06 ave 1.50571e+06 max 1.50571e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505712 Ave neighs/atom = 376.428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.307475172101, Press = 0.758234124923333 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7835.0698 -7835.0698 -7986.374 -7986.374 292.70826 292.70826 122097.26 122097.26 17.219657 17.219657 24000 -7833.3377 -7833.3377 -7983.5403 -7983.5403 290.57708 290.57708 122167.14 122167.14 -136.89777 -136.89777 Loop time of 42.3436 on 1 procs for 1000 steps with 4000 atoms Performance: 2.040 ns/day, 11.762 hours/ns, 23.616 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.97 | 41.97 | 41.97 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087925 | 0.087925 | 0.087925 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26254 | 0.26254 | 0.26254 | 0.0 | 0.62 Other | | 0.02277 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50584e+06 ave 1.50584e+06 max 1.50584e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505842 Ave neighs/atom = 376.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.24397143193, Press = 1.32416568742588 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7833.3377 -7833.3377 -7983.5403 -7983.5403 290.57708 290.57708 122167.14 122167.14 -136.89777 -136.89777 25000 -7833.8085 -7833.8085 -7987.6577 -7987.6577 297.63188 297.63188 121934.9 121934.9 551.4865 551.4865 Loop time of 39.1912 on 1 procs for 1000 steps with 4000 atoms Performance: 2.205 ns/day, 10.886 hours/ns, 25.516 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.82 | 38.82 | 38.82 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13781 | 0.13781 | 0.13781 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21071 | 0.21071 | 0.21071 | 0.0 | 0.54 Other | | 0.02268 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50554e+06 ave 1.50554e+06 max 1.50554e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505544 Ave neighs/atom = 376.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.287471890792, Press = 1.68241106090919 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7833.8085 -7833.8085 -7987.6577 -7987.6577 297.63188 297.63188 121934.9 121934.9 551.4865 551.4865 26000 -7835.1127 -7835.1127 -7985.7843 -7985.7843 291.4845 291.4845 121823.08 121823.08 972.02803 972.02803 Loop time of 45.1486 on 1 procs for 1000 steps with 4000 atoms Performance: 1.914 ns/day, 12.541 hours/ns, 22.149 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.753 | 44.753 | 44.753 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12904 | 0.12904 | 0.12904 | 0.0 | 0.29 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.24361 | 0.24361 | 0.24361 | 0.0 | 0.54 Other | | 0.02302 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50655e+06 ave 1.50655eghs: 1.50752e+06 ave 1.50752e+06 max 1.50752e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507524 Ave neighs/atom = 376.881 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.431379889149, Press = 0.756241902834081 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7877.8505 -7877.8505 -8008.1804 -8008.1804 252.13214 252.13214 121888.42 121888.42 -184.33155 -184.33155 27000 -7876.512 -7876.512 -8007.2019 -8007.2019 252.82845 252.82845 122046.27 122046.27 -693.25542 -693.25542 Loop time of 50.8317 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.120 hours/ns, 19.673 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.358 | 50.358 | 50.358 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11019 | 0.11019 | 0.11019 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28291 | 0.28291 | 0.28291 | 0.0 | 0.56 Other | | 0.08009 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50718e+06 ave 1.50718e+06 max 1.50718e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507180 Ave neighs/atom = 376.795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.413703012001, Press = -0.157770934268536 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7876.512 -7876.512 -8007.2019 -8007.2019 252.82845 252.82845 122046.27 122046.27 -693.25542 -693.25542 28000 -7873.9366 -7873.9366 -8005.9998 -8005.9998 255.48515 255.48515 121913.39 121913.39 -184.96317 -184.96317 Loop time of 46.5971 on 1 procs for 1000 steps with 4000 atoms Performance: 1.854 ns/day, 12.944 hours/ns, 21.461 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.241 | 46.241 | 46.241 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089288 | 0.089288 | 0.089288 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24372 | 0.24372 | 0.24372 | 0.0 | 0.52 Other | | 0.0233 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50627e+06 ave 1.50627e+06 max 1.50627e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506274 Ave neighs/atom = 376.568 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.375607223663, Press = -1.24272345963473 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7873.9366 -7873.9366 -8005.9998 -8005.9998 255.48515 255.48515 121913.39 121913.39 -184.96317 -184.96317 29000 -7871.7979 -7871.7979 -8003.5416 -8003.5416 254.86725 254.86725 121691.94 121691.94 660.52283 660.52283 Loop time of 47.63 on 1 procs for 1000 steps with 4000 atoms Performance: 1.814 ns/day, 13.231 hours/ns, 20.995 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.155 | 47.155 | 47.155 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.149 | 0.149 | 0.149 | 0.0 | 0.31 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.30341 | 0.30341 | 0.30341 | 0.0 | 0.64 Other | | 0.02295 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50713e+06 ave 1.50713e+06 max 1.50713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507126 Ave neighs/atom = 376.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.387326130536, Press = 0.265103041002658 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7871.7979 -7871.7979 -8003.5416 -8003.5416 254.86725 254.86725 121691.94 121691.94 660.52283 660.52283 30000 -7881.1691 -7881.1691 -8011.8815 -8011.8815 252.87191 252.87191 121814.37 121814.37 -52.357543 -52.357543 Loop time of 48.5277 on 1 procs for 1000 steps with 4000 atoms Performance: 1.780 ns/day, 13.480 hours/ns, 20.607 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.072 | 48.072 | 48.072 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09002 | 0.09002 | 0.09002 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34275 | 0.34275 | 0.34275 | 0.0 | 0.71 Other | | 0.02305 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50812e+06 ave 1.50812e+06 max 1.50812e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508118 Ave neighs/atom = 377.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.352046093054, Press = 0.684043958364999 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7881.1691 -7881.1691 -8011.8815 -8011.8815 252.87191 252.87191 121814.37 121814.37 -52.357543 -52.357543 31000 -7873.9334 -7873.9334 -8004.6286 -8004.6286 252.83869 252.83869 121865.39 121865.39 14.386943 14.386943 Loop time of 50.0199 on 1 procs for 1000 steps with 4000 atoms Performance: 1.727 ns/day, 13.894 hours/ns, 19.992 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.586 | 49.586 | 49.586 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10939 | 0.10939 | 0.10939 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.281 | 0.281 | 0.281 | 0.0 | 0.56 Other | | 0.04325 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50761e+06 ave 1.50761e+06 max 1.50761e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507608 Ave neighs/atom = 376.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.337384316243, Press = 0.497985992847011 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7873.9334 -7873.9334 -8004.6286 -8004.6286 252.83869 252.83869 121865.39 121865.39 14.386943 14.386943 32000 -7876.9685 -7876.9685 -8006.1643 -8006.1643 249.93807 249.93807 121802.65 121802.65 167.76823 167.76823 Loop time of 46.6597 on 1 procs for 1000 steps with 4000 atoms Performance: 1.852 ns/day, 12.961 hours/ns, 21.432 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.308 | 46.308 | 46.308 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068755 | 0.068755 | 0.068755 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24008 | 0.24008 | 0.24008 | 0.0 | 0.51 Other | | 0.04277 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50699e+06 ave 1.50699e+06 max 1.50699e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506988 Ave neighs/atom = 376.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.301992106057, Press = 0.697814802190128 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7876.9685 -7876.9685 -8006.1643 -8006.1643 249.93807 249.93807 121802.65 121802.65 167.76823 167.76823 33000 -7876.753 -7876.753 -8006.4667 -8006.4667 250.93993 250.93993 122026.37 122026.37 -603.01623 -603.01623 Loop time of 51.0132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.694 ns/day, 14.170 hours/ns, 19.603 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.6 | 50.6 | 50.6 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10842 | 0.10842 | 0.10842 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28237 | 0.28237 | 0.28237 | 0.0 | 0.55 Other | | 0.02279 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50744e+06 ave 1.50744e+06 max 1.50744e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507438 Ave neighs/atom = 376.86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.298878181919, Press = 0.557258581604343 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7876.753 -7876.753 -8006.4667 -8006.4667 250.93993 250.93993 122026.37 122026.37 -603.01623 -603.01623 34000 -7873.0585 -7873.0585 -8004.8215 -8004.8215 254.90448 254.90448 122007.61 122007.61 -467.3791 -467.3791 Loop time of 51.3134 on 1 procs for 1000 steps with 4000 atoms Performance: 1.684 ns/day, 14.254 hours/ns, 19.488 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.901 | 50.901 | 50.901 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10858 | 0.10858 | 0.10858 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26099 | 0.26099 | 0.26099 | 0.0 | 0.51 Other | | 0.04295 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50633e+06 ave 1.50633e+06 max 1.50633e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506330 Ave neighs/atom = 376.582 Neighbor list builds = 0 Dangerous builds = 0 121852.947154474 LAMMPS calculation completed