LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8809780 2.8809780 2.8809780 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.809780 28.809780 28.809780) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000 seconds Initial system volume: 23912.2161128496 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8119.0849 -8119.0849 -8200 -8200 313.15 313.15 23912.216 23912.216 3614.3597 3614.3597 1000 -8034.7316 -8034.7316 -8116.9191 -8116.9191 318.07431 318.07431 24192.555 24192.555 -939.11698 -939.11698 Loop time of 20.899 on 1 procs for 1000 steps with 2000 atoms Performance: 4.134 ns/day, 5.805 hours/ns, 47.849 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.777 | 20.777 | 20.777 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026145 | 0.026145 | 0.026145 | 0.0 | 0.13 Output | 5.07e-05 | 5.07e-05 | 5.07e-05 | 0.0 | 0.00 Modify | 0.084743 | 0.084743 | 0.084743 | 0.0 | 0.41 Other | | 0.01114 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8034.7316 -8034.7316 -8116.9191 -8116.9191 318.07431 318.07431 24192.555 24192.555 -939.11698 -939.11698 2000 -8034.3447 -8034.3447 -8118.9608 -8118.9608 327.47303 327.47303 24196.98 24196.98 -1582.3714 -1582.3714 Loop time of 21.5015 on 1 procs for 1000 steps with 2000 atoms Performance: 4.018 ns/day, 5.973 hours/ns, 46.508 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.383 | 21.383 | 21.383 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025402 | 0.025402 | 0.025402 | 0.0 | 0.12 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.082252 | 0.082252 | 0.082252 | 0.0 | 0.38 Other | | 0.01076 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histoggram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8066.2642 -8066.2642 -8132.8578 -8132.8578 257.72427 257.72427 24108.423 24108.423 1400.3107 1400.3107 3000 -8069.2541 -8069.2541 -8130.7811 -8130.7811 238.11595 238.11595 24109.289 24109.289 1120.7048 1120.7048 Loop time of 24.7486 on 1 procs for 1000 steps with 2000 atoms Performance: 3.491 ns/day, 6.875 hours/ns, 40.406 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.625 | 24.625 | 24.625 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026536 | 0.026536 | 0.026536 | 0.0 | 0.11 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.085591 | 0.085591 | 0.085591 | 0.0 | 0.35 Other | | 0.01122 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8069.2541 -8069.2541 -8130.7811 -8130.7811 238.11595 238.11595 24109.289 24109.289 1120.7048 1120.7048 4000 -8065.397 -8065.397 -8134.1992 -8134.1992 266.2719 266.2719 24116.548 24116.548 612.18364 612.18364 Loop time of 27.0234 on 1 procs for 1000 steps with 2000 atoms Performance: 3.197 ns/day, 7.506 hours/ns, 37.005 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.847 | 26.847 | 26.847 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026822 | 0.026822 | 0.026822 | 0.0 | 0.10 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.13031 | 0.13031 | 0.13031 | 0.0 | 0.48 Other | | 0.01947 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127980.0 ave 127980 max 127980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127980 Ave neighs/atom = 63.990000 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8065.397 -8065.397 -8134.1992 -8134.1992 266.2719 266.2719 24116.548 24116.548 612.18364 612.18364 5000 -8069.3265 -8069.3265 -8134.6988 -8134.6988 252.99741 252.99741 24107.699 24107.699 990.06238 990.06238 Loop time of 28.4884 on 1 procs for 1000 steps with 2000 atoms Performance: 3.033 ns/day, 7.913 hours/ns, 35.102 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.33 | 28.33 | 28.33 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034668 | 0.034668 | 0.034668 | 0.0 | 0.12 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.11278 | 0.11278 | 0.11278 | 0.0 | 0.40 Other | | 0.01107 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127982.0 ave 127982 max 127982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127982 Ave neighs/atom = 63.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 247.834814464894, Press = -394.759114628749 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8069.3265 -8069.3265 -8134.6988 -8134.6988 252.99741 252.99741 24107.699 24107.699 990.06238 990.06238 6000 -8066.372 -8066.372 -8133.542 -8133.542 259.95475 259.95475 24102.17 24102.17 1805.034 1805.034 Loop time of 27.9813 on 1 procs for 1000 steps with 2000 atoms Performance: 3.088 ns/day, 7.773 hours/ns, 35.738 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.833 | 27.833 | 27.833 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026529 | 0.026529 | 0.026529 | 0.0 | 0.09 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.089971 | 0.089971 | 0.089971 | 0.0 | 0.32 Other | | 0.03141 | | | 0.11 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127980.0 ave 127980 max 127980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127980 Ave neighs/atom = 63.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.338331911949, Press = -25.3228381935511 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8066.372 -8066.372 -8133.542 -8133.542 259.95475 259.95475 24102.17 24102.17 1805.034 1805.034 7000 -8066.866 -8066.866 -8135.6686 -8135.6686 266.27345 266.27345 24085.53 24085.53 2743.1215 2743.1215 Loop time of 25.3025 on 1 procs for 1000 steps with 2000 atoms Performance: 3.415 ns/day, 7.028 hours/ns, 39.522 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.175 | 25.175 | 25.175 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026438 | 0.026438 | 0.026438 | 0.0 | 0.10 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.089924 | 0.089924 | 0.089924 | 0.0 | 0.36 Other | | 0.01108 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127982.0 ave 127982 max 127982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127982 Ave neighs/atom = 63.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.663858996659, Press = -12.0246774378176 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8066.866 -8066.866 -8135.6686 -8135.6686 266.27345 266.27345 24085.53 24085.53 2743.1215 2743.1215 8000 -8068.4392 -8068.4392 -8135.0434 -8135.0434 257.76538 257.76538 24086.31 24086.31 2694.6589 2694.6589 Loop time of 27.7598 on 1 procs for 1000 steps with 2000 atoms Performance: 3.112 ns/day, 7.711 hours/ns, 36.023 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.632 | 27.632 | 27.632 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026272 | 0.026272 | 0.026272 | 0.0 | 0.09 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.089885 | 0.089885 | 0.089885 | 0.0 | 0.32 Other | | 0.01119 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998.0 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.236331304598, Press = -10.9306986419965 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8068.4392 -8068.4392 -8135.0434 -8135.0434 257.76538 257.76538 24086.31 24086.31 2694.6589 2694.6589 9000 -8066.8901 -8066.8901 -8131.4139 -8131.4139 249.71412 249.71412 24105.462 24105.462 1737.6396 1737.6396 Loop time of 27.2736 on 1 procs for 1000 steps with 2000 atoms Performance: 3.168 ns/day, 7.576 hours/ns, 36.665 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.101 | 27.101 | 27.101 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026264 | 0.026264 | 0.026264 | 0.0 | 0.10 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.13474 | 0.13474 | 0.13474 | 0.0 | 0.49 Other | | 0.01114 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127984.0 ave 127984 max 127984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127984 Ave neighs/atom = 63.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.447933199779, Press = -6.58389456244263 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8066.8901 -8066.8901 -8131.4139 -8131.4139 249.71412 249.71412 24105.462 24105.462 1737.6396 1737.6396 10000 -8068.8352 -8068.8352 -8135.6669 -8135.6669 258.64562 258.64562 24118.507 24118.507 -81.97409 -81.97409 Loop time of 26.3725 on 1 procs for 1000 steps with 2000 atoms Performance: 3.276 ns/day, 7.326 hours/ns, 37.918 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.209 | 26.209 | 26.209 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03255 | 0.03255 | 0.03255 | 0.0 | 0.12 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.1198 | 0.1198 | 0.1198 | 0.0 | 0.45 Other | | 0.01104 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127982.0 ave 127982 max 127982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127982 Ave neighs/atom = 63.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.597090753105, Press = -4.92963824113891 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8068.8352 -8068.8352 -8135.6669 -8135.6669 258.64562 258.64562 24118.507 24118.507 -81.97409 -81.97409 11000 -8065.1942 -8065.1942 -8131.2068 -8131.2068 255.47538 255.47538 24120.77 24120.77 845.55824 845.55824 Loop time of 27.4311 on 1 procs for 1000 steps with 2000 atoms Performance: 3.150 ns/day, 7.620 hours/ns, 36.455 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.283 | 27.283 | 27.283 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026577 | 0.026577 | 0.026577 | 0.0 | 0.10 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.10997 | 0.10997 | 0.10997 | 0.0 | 0.40 Other | | 0.0111 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127982.0 ave 127982 max 127982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127982 Ave neighs/atom = 63.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.027111631375, Press = -5.442584467377 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | .755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8034.7544 -8034.7544 -8114.2766 -8114.2766 307.7592 307.7592 24147.339 24147.339 2870.2598 2870.2598 12000 -8034.9578 -8034.9578 -8116.526 -8116.526 315.67741 315.67741 24165.225 24165.225 1281.7654 1281.7654 Loop time of 26.3003 on 1 procs for 1000 steps with 2000 atoms Performance: 3.285 ns/day, 7.306 hours/ns, 38.022 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.153 | 26.153 | 26.153 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026368 | 0.026368 | 0.026368 | 0.0 | 0.10 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.10931 | 0.10931 | 0.10931 | 0.0 | 0.42 Other | | 0.01111 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127924.0 ave 127924 max 127924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127924 Ave neighs/atom = 63.962000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.746852352308, Press = 6.2054883872763 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8034.9578 -8034.9578 -8116.526 -8116.526 315.67741 315.67741 24165.225 24165.225 1281.7654 1281.7654 13000 -8034.6784 -8034.6784 -8115.5146 -8115.5146 312.84444 312.84444 24195.568 24195.568 -1232.5928 -1232.5928 Loop time of 28.0033 on 1 procs for 1000 steps with 2000 atoms Performance: 3.085 ns/day, 7.779 hours/ns, 35.710 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.854 | 27.854 | 27.854 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048267 | 0.048267 | 0.048267 | 0.0 | 0.17 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.089461 | 0.089461 | 0.089461 | 0.0 | 0.32 Other | | 0.01129 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127930.0 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.213177865246, Press = -2.94367346002196 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8034.6784 -8034.6784 -8115.5146 -8115.5146 312.84444 312.84444 24195.568 24195.568 -1232.5928 -1232.5928 14000 -8035.2467 -8035.2467 -8116.1635 -8116.1635 313.15642 313.15642 24170.808 24170.808 790.50637 790.50637 Loop time of 27.0781 on 1 procs for 1000 steps with 2000 atoms Performance: 3.191 ns/day, 7.522 hours/ns, 36.930 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.951 | 26.951 | 26.951 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026206 | 0.026206 | 0.026206 | 0.0 | 0.10 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.089268 | 0.089268 | 0.089268 | 0.0 | 0.33 Other | | 0.01112 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127920.0 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.960000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.300661768511, Press = -2.60519005987474 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8035.2467 -8035.2467 -8116.1635 -8116.1635 313.15642 313.15642 24170.808 24170.808 790.50637 790.50637 15000 -8034.909 -8034.909 -8113.5298 -8113.5298 304.27095 304.27095 24173.569 24173.569 885.01556 885.01556 Loop time of 26.9355 on 1 procs for 1000 steps with 2000 atoms Performance: 3.208 ns/day, 7.482 hours/ns, 37.126 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.804 | 26.804 | 26.804 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026354 | 0.026354 | 0.026354 | 0.0 | 0.10 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.094365 | 0.094365 | 0.094365 | 0.0 | 0.35 Other | | 0.01126 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127938.0 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.365438646718, Press = -0.802014448446238 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8034.909 -8034.909 -8113.5298 -8113.5298 304.27095 304.27095 24173.569 24173.569 885.01556 885.01556 16000 -8035.1986 -8035.1986 -8116.6472 -8116.6472 315.21443 315.21443 24205.732 24205.732 -2244.7092 -2244.7092 Loop time of 27.665 on 1 procs for 1000 steps with 2000 atoms Performance: 3.123 ns/day, 7.685 hours/ns, 36.147 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.516 | 27.516 | 27.516 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027862 | 0.027862 | 0.027862 | 0.0 | 0.10 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.10992 | 0.10992 | 0.10992 | 0.0 | 0.40 Other | | 0.01123 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127950.0 ave 127950 max 127950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127950 Ave neighs/atom = 63.975000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.420211018047, Press = -2.29089612215672 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8035.1986 -8035.1986 -8116.6472 -8116.6472 315.21443 315.21443 24205.732 24205.732 -2244.7092 -2244.7092 17000 -8036.4131 -8036.4131 -8115.2186 -8115.2186 304.9853 304.9853 24168.599 24168.599 972.9624 972.9624 Loop time of 26.3844 on 1 procs for 1000 steps with 2000 atoms Performance: 3.275 ns/day, 7.329 hours/ns, 37.901 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.237 | 26.237 | 26.237 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026484 | 0.026484 | 0.026484 | 0.0 | 0.10 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.10951 | 0.10951 | 0.10951 | 0.0 | 0.42 Other | | 0.01129 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127950.0 ave 127950 max 127950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127950 Ave neighs/atom = 63.975000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.630088492063, Press = -6.87775972292776 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8036.4131 -8036.4131 -8115.2186 -8115.2186 304.9853 304.9853 24168.599 24168.599 972.9624 972.9624 18000 -8031.9367 -8031.9367 -8116.9927 -8116.9927 329.1756 329.1756 24148.788 24148.788 2266.3776 2266.3776 Loop time of 26.5257 on 1 procs for 1000 steps with 2000 atoms Performance: 3.257 ns/day, 7.368 hours/ns, 37.699 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.368 | 26.368 | 26.368 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036407 | 0.036407 | 0.036407 | 0.0 | 0.14 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.11036 | 0.11036 | 0.11036 | 0.0 | 0.42 Other | | 0.0113 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127938.0 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.824199476464, Press = 1.11607818076822 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8031.9367 -8031.9367 -8116.9927 -8116.9927 329.1756 329.1756 24148.788 24148.788 2266.3776 2266.3776 19000 -8035.561 -8035.561 -8115.7232 -8115.7232 310.23623 310.23623 24207.085 24207.085 -2094.0339 -2094.0339 Loop time of 26.1375 on 1 procs for 1000 steps with 2000 atoms Performance: 3.306 ns/day, 7.260 hours/ns, 38.259 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.951 | 25.951 | 25.951 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026202 | 0.026202 | 0.026202 | 0.0 | 0.10 Output | 5.97e-05 | 5.97e-05 | 5.97e-05 | 0.0 | 0.00 Modify | 0.14903 | 0.14903 | 0.14903 | 0.0 | 0.57 Other | | 0.01124 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127942.0 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.056198920887, Press = 1.20181424486345 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8035.561 -8035.561 -8115.7232 -8115.7232 310.23623 310.23623 24207.085 24207.085 -2094.0339 -2094.0339 20000 -8033.1735 -8033.1735 -8115.8285 -8115.8285 319.88355 319.88355 24185.836 24185.836 -517.68802 -517.68802 Loop time of 24.6595 on 1 procs for 1000 steps with 2000 atoms Performance: 3.504 ns/day, 6.850 hours/ns, 40.552 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.532 | 24.532 | 24.532 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026444 | 0.026444 | 0.026444 | 0.0 | 0.11 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.089787 | 0.089787 | 0.089787 | 0.0 | 0.36 Other | | 0.01142 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127926.0 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.064284449678, Press = -3.93651035692871 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8033.1735 -8033.1735 -8115.8285 -8115.8285 319.88355 319.88355 24185.836 24185.836 -517.68802 -517.68802 21000 -8036.9316 -8036.9316 -8117.6713 -8117.6713 312.4707 312.4707 24158.624 24158.624 1141.3327 1141.3327 Loop time of 24.55 on 1 procs for 1000 steps with 2000 atoms Performance: 3.519 ns/day, 6.819 hours/ns, 40.733 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.393 | 24.393 | 24.393 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05627 | 0.05627 | 0.05627 | 0.0 | 0.23 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.089125 | 0.089125 | 0.089125 | 0.0 | 0.36 Other | | 0.01138 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127926.0 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.945629064611, Press = -1.4637947415604 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8036.9316 -8036.9316 -8117.6713 -8117.6713 312.4707 312.4707 24158.624 24158.624 1141.3327 1141.3327 22000 -8035.7872 -8035.7872 -8118.1586 -8118.1586 318.78596 318.78596 24189.883 24189.883 -1258.0603 -1258.0603 Loop time of 25.3188 on 1 procs for 1000 steps with 2000 atoms Performance: 3.412 ns/day, 7.033 hours/ns, 39.496 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.141 | 25.141 | 25.141 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026565 | 0.026565 | 0.026565 | 0.0 | 0.10 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.10999 | 0.10999 | 0.10999 | 0.0 | 0.43 Other | | 0.04167 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127936.0 ave 127936 max 127936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127936 Ave neighs/atom = 63.968000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.942803716887, Press = -0.294719312977991 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8035.7872 -8035.7872 -8118.1586 -8118.1586 318.78596 318.78596 24189.883 24189.883 -1258.0603 -1258.0603 23000 -8036.7448 -8036.7448 -8117.6258 -8117.6258 313.01804 313.01804 24180.415 24180.415 -488.52983 -488.52983 Loop time of 25.3042 on 1 procs for 1000 steps with 2000 atoms Performance: 3.414 ns/day, 7.029 hours/ns, 39.519 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.171 | 25.171 | 25.171 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031115 | 0.031115 | 0.031115 | 0.0 | 0.12 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.091232 | 0.091232 | 0.091232 | 0.0 | 0.36 Other | | 0.01133 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127918.0 ave 127918 max 127918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127918 Ave neighs/atom = 63.959000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.775596343492, Press = -3.22182026774376 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8036.7448 -8036.7448 -8117.6258 -8117.6258 313.01804 313.01804 24180.415 24180.415 -488.52983 -488.52983 24000 -8033.2066 -8033.2066 -8114.8129 -8114.8129 315.82488 315.82488 24134.064 24134.064 3833.5267 3833.5267 Loop time of 24.3934 on 1 procs for 1000 steps with 2000 atoms Performance: 3.542 ns/day, 6.776 hours/ns, 40.995 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.244 | 24.244 | 24.244 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026464 | 0.026464 | 0.026464 | 0.0 | 0.11 Output | 5.08e-05 | 5.08e-05 | 5.08e-05 | 0.0 | 0.00 Modify | 0.11022 | 0.11022 | 0.11022 | 0.0 | 0.45 Other | | 0.01308 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127938.0 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.79459750764, Press = 0.0458763383278454 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8033.2066 -8033.2066 -8114.8129 -8114.8129 315.82488 315.82488 24134.064 24134.064 3833.5267 3833.5267 25000 -8036.8839 -8036.8839 -8115.4319 -8115.4319 303.98862 303.98862 24202.846 24202.846 -1806.7294 -1806.7294 Loop time of 24.6518 on 1 procs for 1000 steps with 2000 atoms Performance: 3.505 ns/day, 6.848 hours/ns, 40.565 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.523 | 24.523 | 24.523 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02614 | 0.02614 | 0.02614 | 0.0 | 0.11 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.091658 | 0.091658 | 0.091658 | 0.0 | 0.37 Other | | 0.01113 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127946.0 ave 127946 max 127946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127946 Ave neighs/atom = 63.973000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.866088971761, Press = 3.58878469147306 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8036.8839 -8036.8839 -8115.4319 -8115.4319 303.98862 303.98862 24202.846 24202.846 -1806.7294 -1806.7294 26000 -8038.584 -8038.584 -8116.9841 -8116.9841 303.41645 303.41645 24188.903 24188.903 -1307.1197 -1307.1197 Loop time of 25.1876 on 1 procs for 1000 steps with 2000 atoms Performance: 3.430 ns/day, 6.997 hours/ns, 39.702 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.053 | 25.053 | 25.053 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026203 | 0.026203 | 0.026203 | 0.0 | 0.10 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.096755 | 0.096755 | 0.096755 | 0.0 | 0.38 Other | | 0.01139 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127918.0 ave 127918 max 127918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127918 Ave neighs/atom = 63.959000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.919044328068, Press = -3.47415195435444 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8038.584 -8038.584 -8116.9841 -8116.9841 303.41645 303.41645 24188.903 24188.903 -1307.1197 -1307.1197 27000 -8034.4202 -8034.4202 -8115.2879 -8115.2879 312.96633 312.96633 24165.472 24165.472 1096.7419 1096.7419 Loop time of 25.5551 on 1 procs for 1000 steps with 2000 atoms Performance: 3.381 ns/day, 7.099 hours/ns, 39.131 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.404 | 25.404 | 25.404 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02627 | 0.02627 | 0.02627 | 0.0 | 0.10 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.093141 | 0.093141 | 0.093141 | 0.0 | 0.36 Other | | 0.03145 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127944.0 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.84204601709, Press = -1.00880417663268 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8034.4202 -8034.4202 -8115.2879 -8115.2879 312.96633 312.96633 24165.472 24165.472 1096.7419 1096.7419 28000 -8037.8412 -8037.8412 -8119.7604 -8119.7604 317.03595 317.03595 24179.458 24179.458 -738.23662 -738.23662 Loop time of 23.3324 on 1 procs for 1000 steps with 2000 atoms Performance: 3.703 ns/day, 6.481 hours/ns, 42.859 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.197 | 23.197 | 23.197 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026498 | 0.026498 | 0.026498 | 0.0 | 0.11 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.095403 | 0.095403 | 0.095403 | 0.0 | 0.41 Other | | 0.01331 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127930.0 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.7326842581, Press = -0.179898173807903 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8037.8412 -8037.8412 -8119.7604 -8119.7604 317.03595 317.03595 24179.458 24179.458 -738.23662 -738.23662 29000 -8035.3453 -8035.3453 -8118.0873 -8118.0873 320.22004 320.22004 24180.872 24180.872 -448.68816 -448.68816 Loop time of 22.4329 on 1 procs for 1000 steps with 2000 atoms Performance: 3.851 ns/day, 6.231 hours/ns, 44.577 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.306 | 22.306 | 22.306 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026275 | 0.026275 | 0.026275 | 0.0 | 0.12 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.089438 | 0.089438 | 0.089438 | 0.0 | 0.40 Other | | 0.01113 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127960.0 ave 127960 max 127960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127960 Ave neighs/atom = 63.980000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.717639827092, Press = -1.60384809652522 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8035.3453 -8035.3453 -8118.0873 -8118.0873 320.22004 320.22004 24180.872 24180.872 -448.68816 -448.68816 30000 -8036.6612 -8036.6612 -8117.0923 -8117.0923 311.27664 311.27664 24158.067 24158.067 1333.0976 1333.0976 Loop time of 22.5642 on 1 procs for 1000 steps with 2000 atoms Performance: 3.829 ns/day, 6.268 hours/ns, 44.318 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.437 | 22.437 | 22.437 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027571 | 0.027571 | 0.027571 | 0.0 | 0.12 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.088902 | 0.088902 | 0.088902 | 0.0 | 0.39 Other | | 0.01113 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127926.0 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.643608305039, Press = -0.371433992808084 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8036.6612 -8036.6612 -8117.0923 -8117.0923 311.27664 311.27664 24158.067 24158.067 1333.0976 1333.0976 31000 -8031.063 -8031.063 -8113.2208 -8113.2208 317.9593 317.9593 24200.198 24200.198 -1098.7424 -1098.7424 Loop time of 23.2633 on 1 procs for 1000 steps with 2000 atoms Performance: 3.714 ns/day, 6.462 hours/ns, 42.986 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.135 | 23.135 | 23.135 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026344 | 0.026344 | 0.026344 | 0.0 | 0.11 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.090104 | 0.090104 | 0.090104 | 0.0 | 0.39 Other | | 0.01131 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127934.0 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.719834066662, Press = 0.486775978168508 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8031.063 -8031.063 -8113.2208 -8113.2208 317.9593 317.9593 24200.198 24200.198 -1098.7424 -1098.7424 32000 -8036.2524 -8036.2524 -8116.7738 -8116.7738 311.62616 311.62616 24190.477 24190.477 -1099.0306 -1099.0306 Loop time of 22.6817 on 1 procs for 1000 steps with 2000 atoms Performance: 3.809 ns/day, 6.300 hours/ns, 44.088 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.554 | 22.554 | 22.554 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026171 | 0.026171 | 0.026171 | 0.0 | 0.12 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.08987 | 0.08987 | 0.08987 | 0.0 | 0.40 Other | | 0.01119 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127924.0 ave 127924 max 127924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127924 Ave neighs/atom = 63.962000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.79991447444, Press = -3.5033581176807 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8036.2524 -8036.2524 -8116.7738 -8116.7738 311.62616 311.62616 24190.477 24190.477 -1099.0306 -1099.0306 33000 -8032.9725 -8032.9725 -8115.9853 -8115.9853 321.26816 321.26816 24130.933 24130.933 3902.9216 3902.9216 Loop time of 21.6588 on 1 procs for 1000 steps with 2000 atoms Performance: 3.989 ns/day, 6.016 hours/ns, 46.171 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.534 | 21.534 | 21.534 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025923 | 0.025923 | 0.025923 | 0.0 | 0.12 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.088122 | 0.088122 | 0.088122 | 0.0 | 0.41 Other | | 0.01111 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127942.0 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.911245679445, Press = -0.594397456121384 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8032.9725 -8032.9725 -8115.9853 -8115.9853 321.26816 321.26816 24130.933 24130.933 3902.9216 3902.9216 34000 -8038.0029 -8038.0029 -8120.1794 -8120.1794 318.0316 318.0316 24201.363 24201.363 -2521.7319 -2521.7319 Loop time of 21.9783 on 1 procs for 1000 steps with 2000 atoms Performance: 3.931 ns/day, 6.105 hours/ns, 45.499 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.853 | 21.853 | 21.853 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025969 | 0.025969 | 0.025969 | 0.0 | 0.12 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.088539 | 0.088539 | 0.088539 | 0.0 | 0.40 Other | | 0.01109 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127956.0 ave 127956 max 127956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127956 Ave neighs/atom = 63.978000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.910489767731, Press = 2.43669463845451 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8038.0029 -8038.0029 -8120.1794 -8120.1794 318.0316 318.0316 24201.363 24201.363 -2521.7319 -2521.7319 35000 -8034.1612 -8034.1612 -8114.6769 -8114.6769 311.6039 311.6039 24189.764 24189.764 -588.19219 -588.19219 Loop time of 22.0963 on 1 procs for 1000 steps with 2000 atoms Performance: 3.910 ns/day, 6.138 hours/ns, 45.256 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.969 | 21.969 | 21.969 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026175 | 0.026175 | 0.026175 | 0.0 | 0.12 Output | 5.31e-05 | 5.31e-05 | 5.31e-05 | 0.0 | 0.00 Modify | 0.089682 | 0.089682 | 0.089682 | 0.0 | 0.41 Other | | 0.0112 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127952.0 ave 127952 max 127952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127952 Ave neighs/atom = 63.976000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.832789630627, Press = -1.44552801390098 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8034.1612 -8034.1612 -8114.6769 -8114.6769 311.6039 311.6039 24189.764 24189.764 -588.19219 -588.19219 36000 -8035.5657 -8035.5657 -8116.807 -8116.807 314.41216 314.41216 24160.66 24160.66 1292.0314 1292.0314 Loop time of 21.914 on 1 procs for 1000 steps with 2000 atoms Performance: 3.943 ns/day, 6.087 hours/ns, 45.633 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.782 | 21.782 | 21.782 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032115 | 0.032115 | 0.032115 | 0.0 | 0.15 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.088688 | 0.088688 | 0.088688 | 0.0 | 0.40 Other | | 0.01133 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127928.0 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.843049714821, Press = -0.893911665072338 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8035.5657 -8035.5657 -8116.807 -8116.807 314.41216 314.41216 24160.66 24160.66 1292.0314 1292.0314 37000 -8032.221 -8032.221 -8114.0731 -8114.0731 316.77632 316.77632 24189.056 24189.056 -349.55277 -349.55277 Loop time of 22.0682 on 1 procs for 1000 steps with 2000 atoms Performance: 3.915 ns/day, 6.130 hours/ns, 45.314 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.942 | 21.942 | 21.942 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026013 | 0.026013 | 0.026013 | 0.0 | 0.12 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.089125 | 0.089125 | 0.089125 | 0.0 | 0.40 Other | | 0.01103 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127958.0 ave 127958 max 127958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127958 Ave neighs/atom = 63.979000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.922576464574, Press = 0.789028448984809 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8032.221 -8032.221 -8114.0731 -8114.0731 316.77632 316.77632 24189.056 24189.056 -349.55277 -349.55277 38000 -8035.7833 -8035.7833 -8116.2991 -8116.2991 311.60437 311.60437 24222.604 24222.604 -3312.1899 -3312.1899 Loop time of 22.0339 on 1 procs for 1000 steps with 2000 atoms Performance: 3.921 ns/day, 6.121 hours/ns, 45.385 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.908 | 21.908 | 21.908 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026012 | 0.026012 | 0.026012 | 0.0 | 0.12 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.089256 | 0.089256 | 0.089256 | 0.0 | 0.41 Other | | 0.01103 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127934.0 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.969687668443, Press = -2.80368539064639 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8035.7833 -8035.7833 -8116.2991 -8116.2991 311.60437 311.60437 24222.604 24222.604 -3312.1899 -3312.1899 39000 -8032.8528 -8032.8528 -8115.3371 -8115.3371 319.22247 319.22247 24130.823 24130.823 4182.9769 4182.9769 Loop time of 21.8568 on 1 procs for 1000 steps with 2000 atoms Performance: 3.953 ns/day, 6.071 hours/ns, 45.752 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.731 | 21.731 | 21.731 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02605 | 0.02605 | 0.02605 | 0.0 | 0.12 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.088937 | 0.088937 | 0.088937 | 0.0 | 0.41 Other | | 0.0112 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127926.0 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.062207859878, Press = -2.6411841188053 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8032.8528 -8032.8528 -8115.3371 -8115.3371 319.22247 319.22247 24130.823 24130.823 4182.9769 4182.9769 40000 -8036.797 -8036.797 -8118.1137 -8118.1137 314.70421 314.70421 24170.889 24170.889 224.06415 224.06415 Loop time of 21.8243 on 1 procs for 1000 steps with 2000 atoms Performance: 3.959 ns/day, 6.062 hours/ns, 45.820 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.698 | 21.698 | 21.698 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02588 | 0.02588 | 0.02588 | 0.0 | 0.12 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.088977 | 0.088977 | 0.088977 | 0.0 | 0.41 Other | | 0.01109 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127950.0 ave 127950 max 127950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127950 Ave neighs/atom = 63.975000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.0494476388, Press = 1.23089570694291 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8036.797 -8036.797 -8118.1137 -8118.1137 314.70421 314.70421 24170.889 24170.889 224.06415 224.06415 41000 -8035.4169 -8035.4169 -8117.0084 -8117.0084 315.76744 315.76744 24200.048 24200.048 -1637.017 -1637.017 Loop time of 21.8947 on 1 procs for 1000 steps with 2000 atoms Performance: 3.946 ns/day, 6.082 hours/ns, 45.673 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.769 | 21.769 | 21.769 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025889 | 0.025889 | 0.025889 | 0.0 | 0.12 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.088837 | 0.088837 | 0.088837 | 0.0 | 0.41 Other | | 0.01129 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127960.0 ave 127960 max 127960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127960 Ave neighs/atom = 63.980000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.072867783246, Press = -0.743545163801672 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8035.4169 -8035.4169 -8117.0084 -8117.0084 315.76744 315.76744 24200.048 24200.048 -1637.017 -1637.017 42000 -8035.4928 -8035.4928 -8117.4042 -8117.4042 317.00562 317.00562 24167.4 24167.4 622.46667 622.46667 Loop time of 22.1085 on 1 procs for 1000 steps with 2000 atoms Performance: 3.908 ns/day, 6.141 hours/ns, 45.232 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.982 | 21.982 | 21.982 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026066 | 0.026066 | 0.026066 | 0.0 | 0.12 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.089439 | 0.089439 | 0.089439 | 0.0 | 0.40 Other | | 0.0112 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127948.0 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.107087379803, Press = -1.21887508450312 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8035.4928 -8035.4928 -8117.4042 -8117.4042 317.00562 317.00562 24167.4 24167.4 622.46667 622.46667 43000 -8032.438 -8032.438 -8114.3797 -8114.3797 317.12303 317.12303 24163.082 24163.082 1774.8763 1774.8763 Loop time of 22.6827 on 1 procs for 1000 steps with 2000 atoms Performance: 3.809 ns/day, 6.301 hours/ns, 44.087 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.554 | 22.554 | 22.554 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026565 | 0.026565 | 0.026565 | 0.0 | 0.12 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.090559 | 0.090559 | 0.090559 | 0.0 | 0.40 Other | | 0.01146 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127966.0 ave 127966 max 127966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127966 Ave neighs/atom = 63.983000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.158027012703, Press = 1.14314776045845 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8032.438 -8032.438 -8114.3797 -8114.3797 317.12303 317.12303 24163.082 24163.082 1774.8763 1774.8763 44000 -8035.4903 -8035.4903 -8118.0928 -8118.110.1936 326.39377 326.39377 24165.818 24165.818 2474.0169 2474.0169 Loop time of 23.2413 on 1 procs for 1000 steps with 2000 atoms Performance: 3.718 ns/day, 6.456 hours/ns, 43.027 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.11 | 23.11 | 23.11 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027496 | 0.027496 | 0.027496 | 0.0 | 0.12 Output | 7.33e-05 | 7.33e-05 | 7.33e-05 | 0.0 | 0.00 Modify | 0.092452 | 0.092452 | 0.092452 | 0.0 | 0.40 Other | | 0.01171 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127948.0 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.257444117275, Press = -1.91776158271783 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8025.8564 -8025.8564 -8110.1936 -8110.1936 326.39377 326.39377 24165.818 24165.818 2474.0169 2474.0169 45000 -8024.443 -8024.443 -8110.9747 -8110.9747 334.88671 334.88671 24149.155 24149.155 3662.6075 3662.6075 Loop time of 21.4383 on 1 procs for 1000 steps with 2000 atoms Performance: 4.030 ns/day, 5.955 hours/ns, 46.645 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.313 | 21.313 | 21.313 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025742 | 0.025742 | 0.025742 | 0.0 | 0.12 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.088056 | 0.088056 | 0.088056 | 0.0 | 0.41 Other | | 0.01099 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127942.0 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.249069217099, Press = -0.539001219929317 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8024.443 -8024.443 -8110.9747 -8110.9747 334.88671 334.88671 24149.155 24149.155 3662.6075 3662.6075 46000 -8026.4137 -8026.4137 -8113.456 -8113.456 336.86282 336.86282 24163.09 24163.09 2457.3751 2457.3751 Loop time of 20.9291 on 1 procs for 1000 steps with 2000 atoms Performance: 4.128 ns/day, 5.814 hours/ns, 47.780 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.806 | 20.806 | 20.806 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025334 | 0.025334 | 0.025334 | 0.0 | 0.12 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.087085 | 0.087085 | 0.087085 | 0.0 | 0.42 Other | | 0.01088 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127934.0 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.232877433115, Press = 0.46694364161269 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8026.4137 -8026.4137 -8113.456 -8113.456 336.86282 336.86282 24163.09 24163.09 2457.3751 2457.3751 47000 -8022.1794 -8022.1794 -8109.2824 -8109.2824 337.09732 337.09732 24192.191 24192.191 764.63992 764.63992 Loop time of 20.9595 on 1 procs for 1000 steps with 2000 atoms Performance: 4.122 ns/day, 5.822 hours/ns, 47.711 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.836 | 20.836 | 20.836 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025487 | 0.025487 | 0.025487 | 0.0 | 0.12 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.087208 | 0.087208 | 0.087208 | 0.0 | 0.42 Other | | 0.01091 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127924.0 ave 127924 max 127924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127924 Ave neighs/atom = 63.962000 Neighbor list builds = 0 Dangerous builds = 0 24197.1125213714 LAMMPS calculation completed