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 = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (36.15 36.15 36.15) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000475168 secs Initial system volume: 47241.6395908372 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13998.129 -13998.129 -14160 -14160 313.15 313.15 47241.64 47241.64 3659.9006 3659.9006 1000 -13821.311 -13821.311 -13990.684 -13990.684 327.66306 327.66306 48014.956 48014.956 -748.51196 -748.51196 Loop time of 21.2547 on 1 procs for 1000 steps with 4000 atoms Performance: 4.065 ns/day, 5.904 hours/ns, 47.048 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.877 | 20.877 | 20.877 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13209 | 0.13209 | 0.13209 | 0.0 | 0.62 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.22438 | 0.22438 | 0.22438 | 0.0 | 1.06 Other | | 0.02105 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13821.311 -13821.311 -13990.684 -13990.684 327.66306 327.66306 48014.956 48014.956 -748.51196 -748.51196 2000 -13836.78 -13836.78 -13996.932 -13996.932 309.82397 309.82397 47973.862 47973.862 -404.0305 -404.0305 Loop time of 23.4188 on 1 procs for 1000 steps with 4000 atoms Performance: 3.689 ns/day, 6.505 hours/ns, 42.701 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.923 | 22.923 | 22.923 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092897 | 0.092897 | 0.092897 | 0.0 | 0.40 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.30103 | 0.30103 | 0.30103 | 0.0 | 1.29 Other | | 0.1013 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 620232 ave 620232 max 620232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620232 Ave neighs/atom = 155.058 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13836.78 -13836.78 -13996.932 -13996.932 309.82397 309.82397 47973.862 47973.862 -404.0305 -404.0305 3000 -13826.595 -13826.595 -13988.968 -13988.968 314.12146 314.12146 47943.716 47943.716 1269.2035 1269.2035 Loop time of 21.0608 on 1 procs for 1000 steps with 4000 atoms Performance: 4.102 ns/day, 5.850 hours/ns, 47.482 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.647 | 20.647 | 20.647 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07227 | 0.07227 | 0.07227 | 0.0 | 0.34 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.32039 | 0.32039 | 0.32039 | 0.0 | 1.52 Other | | 0.021 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 621156 ave 621156 max 621156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621156 Ave neighs/atom = 155.289 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13826.595 -13826.595 -13988.968 -13988.968 314.12146 314.12146 47943.716 47943.716 1269.2035 1269.2035 4000 -13836.988 -13836.988 -13994.929 -13994.929 305.5462 305.5462 47961.295 47961.295 83.743479 83.743479 Loop time of 21.2713 on 1 procs for 1000 steps with 4000 atoms Performance: 4.062 ns/day, 5.909 hours/ns, 47.012 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.837 | 20.837 | 20.837 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072373 | 0.072373 | 0.072373 | 0.0 | 0.34 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.32097 | 0.32097 | 0.32097 | 0.0 | 1.51 Other | | 0.04138 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 621898 ave 621898 max 621898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621898 Ave neighs/atom = 155.475 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13836.988 -13836.988 -13994.929 -13994.929 305.5462 305.5462 47961.295 47961.295 83.743479 83.743479 5000 -13826.495 -13826.495 -13992.087 -13992.087 320.34973 320.34973 48031.98 48031.98 -1452.6874 -1452.6874 Loop time of 22.3469 on 1 procs for 1000 steps with 4000 atoms Performance: 3.866 ns/day, 6.207 hours/ns, 44.749 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task tiing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.728 | 21.728 | 21.728 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092109 | 0.092109 | 0.092109 | 0.0 | 0.42 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.32045 | 0.32045 | 0.32045 | 0.0 | 1.44 Other | | 0.04102 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 625158 ave 625158 max 625158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625158 Ave neighs/atom = 156.29 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 256.435621015258, Press = 1.13364708074659 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13891.141 -13891.141 -14024.956 -14024.956 258.87325 258.87325 47800.261 47800.261 953.98402 953.98402 6000 -13898.455 -13898.455 -14028.287 -14028.287 251.16869 251.16869 47811.524 47811.524 279.19503 279.19503 Loop time of 22.5315 on 1 procs for 1000 steps with 4000 atoms Performance: 3.835 ns/day, 6.259 hours/ns, 44.382 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.05 | 22.05 | 22.05 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092127 | 0.092127 | 0.092127 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34781 | 0.34781 | 0.34781 | 0.0 | 1.54 Other | | 0.04109 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 625122 ave 625122 max 625122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625122 Ave neighs/atom = 156.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.210726852272, Press = -26.0003238543903 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13898.455 -13898.455 -14028.287 -14028.287 251.16869 251.16869 47811.524 47811.524 279.19503 279.19503 7000 -13894.435 -13894.435 -14023.02 -14023.02 248.75669 248.75669 47866.453 47866.453 -818.43325 -818.43325 Loop time of 21.2555 on 1 procs for 1000 steps with 4000 atoms Performance: 4.065 ns/day, 5.904 hours/ns, 47.047 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.858 | 20.858 | 20.858 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092078 | 0.092078 | 0.092078 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24457 | 0.24457 | 0.24457 | 0.0 | 1.15 Other | | 0.06108 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 624888 ave 624888 max 624888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 624888 Ave neighs/atom = 156.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.291047762153, Press = -14.2617192793552 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13894.435 -13894.435 -14023.02 -14023.02 248.75669 248.75669 47866.453 47866.453 -818.43325 -818.43325 8000 -13895.318 -13895.318 -14026.269 -14026.269 253.33398 253.33398 47912.825 47912.825 -2419.0929 -2419.0929 Loop time of 20.6999 on 1 procs for 1000 steps with 4000 atoms Performance: 4.174 ns/day, 5.750 hours/ns, 48.309 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.343 | 20.343 | 20.343 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11223 | 0.11223 | 0.11223 | 0.0 | 0.54 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22394 | 0.22394 | 0.22394 | 0.0 | 1.08 Other | | 0.02075 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 623158 ave 623158 max 623158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623158 Ave neighs/atom = 155.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.254968465077, Press = 1.92474178845442 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13895.318 -13895.318 -14026.269 -14026.269 253.33398 253.33398 47912.825 47912.825 -2419.0929 -2419.0929 9000 -13894.093 -13894.093 -14025.889 -14025.889 254.9671 254.9671 47837.109 47837.109 -221.55791 -221.55791 Loop time of 20.5151 on 1 procs for 1000 steps with 4000 atoms Performance: 4.212 ns/day, 5.699 hours/ns, 48.744 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.017 | 20.017 | 20.017 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072007 | 0.072007 | 0.072007 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38504 | 0.38504 | 0.38504 | 0.0 | 1.88 Other | | 0.04109 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 622070 ave 622070 max 622070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622070 Ave neighs/atom = 155.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.426896475751, Press = 5.98379986155783 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13894.093 -13894.093 -14025.889 -14025.889 254.9671 254.9671 47837.109 47837.109 -221.55791 -221.55791 10000 -13895.353 -13895.353 -14026.033 -14026.033 252.81041 252.81041 47821.577 47821.577 185.55761 185.55761 Loop time of 21.0768 on 1 procs for 1000 steps with 4000 atoms Performance: 4.099 ns/day, 5.855 hours/ns, 47.446 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.683 | 20.683 | 20.683 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10812 | 0.10812 | 0.10812 | 0.0 | 0.51 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.24435 | 0.24435 | 0.24435 | 0.0 | 1.16 Other | | 0.04115 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 624184 ave 624184 max 624184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 624184 Ave neighs/atom = 156.046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.352359784201, Press = 0.894437070311535 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13895.353 -13895.353 -14026.033 -14026.033 252.81041 252.81041 47821.577 47821.577 185.55761 185.55761 11000 -13893.016 -13893.016 -14026.771 -14026.771 258.75987 258.75987 47840.424 47840.424 -348.43251 -348.43251 Loop time of 20.4133 on 1 procs for 1000 steps with 4000 atoms Performance: 4.233 ns/day, 5.670 hours/ns, 48.988 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.024 | 20.024 | 20.024 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072264 | 0.072264 | 0.072264 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25565 | 0.25565 | 0.25565 | 0.0 | 1.25 Other | | 0.06116 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 624544 ave 624544 max 624544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 624544 Ave neighs/atom = 156.136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162307490629, Press = -1.93208483682262 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13893.016 -13893.016 -14026.771 -14026.771 258.75987 258.75987 47840.424 47840.424 -348.43251 -348.43251 12000 -13895.148 -13895.148 -14026.266 -14026.266 253.65668 253.65668 47851.73 47851.73 -670.17961 -670.17961 Loop time of 20.0537 on 1 procs for 1000 steps with 4000 atoms Performance: 4.308 ns/day, 5.570 hours/ns, 49.866 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.655 | 19.655 | 19.655 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092245 | 0.092245 | 0.092245 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2851 | 0.2851 | 0.2851 | 0.0 | 1.42 Other | | 0.02118 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 623876 ave 623876 max 623876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623876 Ave neighs/atom = 155.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.936146127977, Press = -3.37025972675726 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13895.148 -13895.148 -14026.266 -14026.266 253.65668 253.65668 47851.73 47851.73 -670.17961 -670.17961 13000 -13898.442 -13898.442 -14025.189 -14025.189 245.19965 245.19965 47866.575 47866.575 -1078.5743 -1078.5743 Loop time of 18.5013 on 1 procs for 1000 steps with 4000 atoms Performance: 4.670 ns/day, 5.139 hours/ns, 54.050 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 | 18.162 | 18.162 | 18.162 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092058 | 0.092058 | 0.092058 | 0.0 | 0.50 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22619 | 0.22619 | 0.22619 | 0.0 | 1.22 Other | | 0.02146 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 623344 ave 623344 max 623344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623344 Ave neighs/atom = 155.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.901244243004, Press = 0.35710417155825 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13898.442 -13898.442 -14025.189 -14025.189 245.19965 245.19965 47866.575 47866.575 -1078.5743 -1078.5743 14000 -13892.542 -13892.542 -14024.304 -14024.304 254.9024 254.9024 47846.941 47846.941 -375.16472 -375.16472 Loop time of 20.4973 on 1 procs for 1000 steps with 4000 atoms Performance: 4.215 ns/day, 5.694 hours/ns, 48.787 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.079 | 20.079 | 20.079 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13225 | 0.13225 | 0.13225 | 0.0 | 0.65 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2253 | 0.2253 | 0.2253 | 0.0 | 1.10 Other | | 0.06118 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 623138 ave 623138 max 623138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623138 Ave neighs/atom = 155.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.794125146196, Press = 3.22041202961192 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13892.542 -13892.542 -14024.304 -14024.304 254.9024 254.9024 47846.941 47846.941 -375.16472 -375.16472 15000 -13900.071 -13900.071 -14028.466 -14028.466 248.38861 248.38861 47789.972 47789.972 724.45515 724.45515 Loop time of 18.7246 on 1 procs for 1000 steps with 4000 atoms Performance: 4.614 ns/day, 5.201 hours/ns, 53.406 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.214 | 18.214 | 18.214 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1228 | 0.1228 | 0.1228 | 0.0 | 0.66 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33607 | 0.33607 | 0.33607 | 0.0 | 1.79 Other | | 0.05134 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 623788 ave 623788 max 623788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623788 Ave neighs/atom = 155.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.75350886122, Press = 3.43426750158669 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13900.071 -13900.071 -14028.466 -14028.466 248.38861 248.38861 47789.972 47789.972 724.45515 724.45515 16000 -13895.042 -13895.042 -14025.581 -14025.581 252.53683 252.53683 47805.843 47805.843 654.07041 654.07041 Loop time of 18.6291 on 1 procs for 1000 steps with 4000 atoms Performance: 4.638 ns/day, 5.175 hours/ns, 53.680 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 | 18.265 | 18.265 | 18.265 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053106 | 0.053106 | 0.053106 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24896 | 0.24896 | 0.24896 | 0.0 | 1.34 Other | | 0.06163 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 625494 ave 625494 max 625494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625494 Ave neighs/atom = 156.374 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.655502771526, Press = 0.119541663943153 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13895.042 -13895.042 -14025.581 -14025.581 252.53683 252.53683 47805.843 47805.843 654.07041 654.07041 17000 -13895.656 -13895.656 -14026.375 -14026.375 252.88521 252.88521 47815.601 47815.601 327.47678 327.47678 Loop time of 18.6137 on 1 procs for 1000 steps with 4000 atoms Performance: 4.642 ns/day, 5.170 hours/ns, 53.724 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.215 | 18.215 | 18.215 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09208 | 0.09208 | 0.09208 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2649 | 0.2649 | 0.2649 | 0.0 | 1.42 Other | | 0.04121 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 625106 ave 625106 max 625106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625106 Ave neighs/atom = 156.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.730123604682, Press = -0.386921767038089 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13895.656 -13895.656 -14026.375 -14026.375 252.88521 252.88521 47815.601 47815.601 327.47678 327.47678 18000 -13890.467 -13890.467 -14022.383 -14022.383 255.20074 255.20074 47837.121 47837.121 118.63915 118.63915 Loop time of 17.6585 on 1 procs for 1000 steps with 4000 atoms Performance: 4.893 ns/day, 4.905 hours/ns, 56.630 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.3 | 17.3 | 17.3 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052626 | 0.052626 | 0.052626 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28501 | 0.28501 | 0.28501 | 0.0 | 1.61 Other | | 0.02124 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 625128 ave 625128 max 625128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625128 Ave neighs/atom = 156.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.780361135545, Press = -0.139246239454834 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13890.467 -13890.467 -14022.383 -14022.383 255.20074 255.20074 47837.121 47837.121 118.63915 118.63915 19000 -13895.004 -13895.004 -14026.044 -14026.044 253.50672 253.50672 47795.321 47795.321 942.58789 942.58789 Loop time of 15.6456 on 1 procs for 1000 steps with 4000 atoms Performance: 5.522 ns/day, 4.346 hours/ns, 63.916 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.331 | 15.331 | 15.331 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086246 | 0.086246 | 0.086246 | 0.0 | 0.55 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20749 | 0.20749 | 0.20749 | 0.0 | 1.33 Other | | 0.02116 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 624084 ave 624084 max 624084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 624084 Ave neighs/atom = 156.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.937395314895, Press = -1.82798155381928 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13895.004 -13895.004 -14026.044 -14026.044 253.50672 253.50672 47795.321 47795.321 942.58789 942.58789 20000 -13892.456 -13892.456 -14023.799 -14023.799 254.09213 254.09213 47799.003 47799.003 1055.2772 1055.2772 Loop time of 17.6711 on 1 procs for 1000 steps with 4000 atoms Performance: 4.889 ns/day, 4.909 hours/ns, 56.589 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.283 | 17.283 | 17.283 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07258 | 0.07258 | 0.07258 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29495 | 0.29495 | 0.29495 | 0.0 | 1.67 Other | | 0.02097 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 625166 ave 625166 max 625166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625166 Ave neighs/atom = 156.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.935648362737, Press = -4.67014541615904 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13892.456 -13892.456 -14023.799 -14023.799 254.09213 254.09213 47799.003 47799.003 1055.2772 1055.2772 21000 -13897.049 -13897.049 -14026.724 -14026.724 250.86581 250.86581 47860.245 47860.245 -981.86375 -981.86375 Loop time of 18.0483 on 1 procs for 1000 steps with 4000 atoms Performance: 4.787 ns/day, 5.013 hours/ns, 55.407 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 | 17.731 | 17.731 | 17.731 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052087 | 0.052087 | 0.052087 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20406 | 0.20406 | 0.20406 | 0.0 | 1.13 Other | | 0.06119 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 625548 ave 625548 max 625548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625548 Ave neighs/atom = 156.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.050904271141, Press = -4.18029957491205 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13897.049 -13897.049 -14026.724 -14026.724 250.86581 250.86581 47860.245 47860.245 -981.86375 -981.86375 22000 -13895.498 -13895.498 -14027.99 -14027.99 256.31392 256.31392 47863.333 47863.333 -1143.0136 -1143.0136 Loop time of 17.8679 on 1 procs for 1000 steps with 4000 atoms Performance: 4.835 ns/day, 4.963 hours/ns, 55.966 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.49 | 17.49 | 17.49 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092652 | 0.092652 | 0.092652 | 0.0 | 0.52 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.24437 | 0.24437 | 0.24437 | 0.0 | 1.37 Other | | 0.04133 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 623468 ave 623468 max 623468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623468 Ave neighs/atom = 155.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.074521243171, Press = -1.7872213592819 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13895.498 -13895.498 -14027.99 -14027.99 256.31392 256.31392 47863.333 47863.333 -1143.0136 -1143.0136 23000 -13893.706 -13893.706 -14022.89 -14022.89 249.91512 249.91512 47871.906 47871.906 -902.74607 -902.74607 Loop time of 18.2142 on 1 procs for 1000 steps with 4000 atoms Performance: 4.744 ns/day, 5.060 hours/ns, 54.902 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.875 | 17.875 | 17.875 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052255 | 0.052255 | 0.052255 | 0.0 | 0.29 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.26545 | 0.26545 | 0.26545 | 0.0 | 1.46 Other | | 0.02108 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 623126 ave 623126 max 623126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623126 Ave neighs/atom = 155.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.0038667729, Press = -0.539854990433312 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13893.706 -13893.706 -14022.89 -14022.89 249.91512 249.91512 47871.906 47871.906 -902.74607 -902.74607 24000 -13896.492 -13896.492 -14026.876 -14026.876 252.23606 252.23606 47840.194 47840.194 -428.2103 -428.2103 Loop time of 16.9555 on 1 procs for 1000 steps with 4000 atoms Performance: 5.096 ns/day, 4.710 hours/ns, 58.978 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.698 | 16.698 | 16.698 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072353 | 0.072353 | 0.072353 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16433 | 0.16433 | 0.16433 | 0.0 | 0.97 Other | | 0.02113 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 622924 ave 622924 max 622924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622924 Ave neighs/atom = 155.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.99581802751, Press = 0.831629582246311 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13896.492 -13896.492 -14026.876 -14026.876 252.23606 252.23606 47840.194 47840.194 -428.2103 -428.2103 25000 -13894.743 -13894.743 -14025.116 -14025.116 252.21579 252.21579 47820.119 47820.119 325.63558 325.63558 Loop time of 18.4939 on 1 procs for 1000 steps with 4000 atoms Performance: 4.672 ns/day, 5.137 hours/ns, 54.072 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.148 | 18.148 | 18.148 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081764 | 0.081764 | 0.081764 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2433 | 0.2433 | 0.2433 | 0.0 | 1.32 Other | | 0.0209 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 623914 ave 623914 max 623914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623914 Ave neighs/atom = 155.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.996720625894, Press = 1.93251542330505 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13894.743 -13894.743 -14025.116 -14025.116 252.21579 252.21579 47820.119 47820.119 325.63558 325.63558 26000 -13895.466 -13895.466 -14026.061 -14026.061 252.64482 252.64482 47738.052 47738.052 2550.0972 2550.0972 Loop time of 16.1069 on 1 procs for 1000 steps with 4000 atoms Performance: 5.364 ns/day, 4.474 hours/ns, 62.085 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.751 | 15.751 | 15.751 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051718 | 0.051718 | 0.051718 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24292 | 0.24292 | 0.24292 | 0.0 | 1.51 Other | | 0.061 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 624170 ave 624170 max 624170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 624170 Ave neighs/atom = 156.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.019146567513, Press = 2.49148999528912 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13895.466 -13895.466 -14026.061 -14026.061 252.64482 252.64482 47738.052 47738.052 2550.0972 42.3425 27000 -13870.815 -13870.815 -14011.317 -14011.317 271.81151 271.81151 47934.126 47934.126 -1301.0911 -1301.0911 Loop time of 15.2052 on 1 procs for 1000 steps with 4000 atoms Performance: 5.682 ns/day, 4.224 hours/ns, 65.767 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.928 | 14.928 | 14.928 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072313 | 0.072313 | 0.072313 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18401 | 0.18401 | 0.18401 | 0.0 | 1.21 Other | | 0.0213 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 624764 ave 624764 max 624764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 624764 Ave neighs/atom = 156.191 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.38522056503, Press = -0.645747803814996 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13870.815 -13870.815 -14011.317 -14011.317 271.81151 271.81151 47934.126 47934.126 -1301.0911 -1301.0911 28000 -13873.469 -13873.469 -14017.405 -14017.405 278.45373 278.45373 47860.87 47860.87 291.14281 291.14281 Loop time of 13.8049 on 1 procs for 1000 steps with 4000 atoms Performance: 6.259 ns/day, 3.835 hours/ns, 72.438 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.509 | 13.509 | 13.509 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072116 | 0.072116 | 0.072116 | 0.0 | 0.52 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.20302 | 0.20302 | 0.20302 | 0.0 | 1.47 Other | | 0.0208 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 621740 ave 621740 max 621740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621740 Ave neighs/atom = 155.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.360305741393, Press = 2.05260567825839 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13873.469 -13873.469 -14017.405 -14017.405 278.45373 278.45373 47860.87 47860.87 291.14281 291.14281 29000 -13871.662 -13871.662 -14013.32 -14013.32 274.0478 274.0478 47858.87 47858.87 655.39715 655.39715 Loop time of 12.9459 on 1 procs for 1000 steps with 4000 atoms Performance: 6.674 ns/day, 3.596 hours/ns, 77.245 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.629 | 12.629 | 12.629 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072425 | 0.072425 | 0.072425 | 0.0 | 0.56 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22358 | 0.22358 | 0.22358 | 0.0 | 1.73 Other | | 0.02087 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 623566 ave 623566 max 623566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623566 Ave neighs/atom = 155.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.360185995854, Press = -1.03520513535598 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13871.662 -13871.662 -14013.32 -14013.32 274.0478 274.0478 47858.87 47858.87 655.39715 655.39715 30000 -13870.603 -13870.603 -14012.254 -14012.254 274.03439 274.03439 47904.095 47904.095 -477.08001 -477.08001 Loop time of 14.7662 on 1 procs for 1000 steps with 4000 atoms Performance: 5.851 ns/day, 4.102 hours/ns, 67.722 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.449 | 14.449 | 14.449 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052835 | 0.052835 | 0.052835 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20336 | 0.20336 | 0.20336 | 0.0 | 1.38 Other | | 0.06083 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 623300 ave 623300 max 623300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623300 Ave neighs/atom = 155.825 Neighbor list builds = 0 Dangerous builds = 0 47876.5259155602 LAMMPS calculation completed