LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.9173861 3.9173861 3.9173861 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (39.173861 39.173861 39.173861) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (39.173861 39.173861 39.173861) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 60115.8675611102 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_500121566391_004#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22927.602 -22927.602 -23079.135 -23079.135 293.15 293.15 60115.868 60115.868 2692.4357 2692.4357 1000 -22780.869 -22780.869 -22939.934 -22939.934 307.7225 307.7225 60428.219 60428.219 2902.6684 2902.6684 Loop time of 210.941 on 1 procs for 1000 steps with 4000 atoms Performance: 0.410 ns/day, 58.595 hours/ns, 4.741 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 | 210.5 | 210.5 | 210.5 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039527 | 0.039527 | 0.039527 | 0.0 | 0.02 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.00 Modify | 0.35053 | 0.35053 | 0.35053 | 0.0 | 0.17 Other | | 0.04632 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168000.0 ave 168000 max 168000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168000 Ave neighs/atom = 42.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22780.869 -22780.869 -22939.934 -22939.934 307.7225 307.7225 60428.219 60428.219 2902.6684 2902.6684 2000 -22782.496 -22782.496 -22939.898 -22939.898 304.50628 304.50628 60452.789 60452.789 1507.9577 1507.9577 Loop time of 214.554 on 1 procs for 1000 steps with 4000 atoms Performance: 0.403 ns/day, 59.598 hours/ns, 4.661 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 | 214.11 | 214.11 | 214.11 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039772 | 0.039772 | 0.039772 | 0.0 | 0.02 Output | 0.00016047 | 0.00016047 | 0.00016047 | 0.0 | 0.00 Modify | 0.35454 | 0.35454 | 0.35454 | 0.0 | 0.17 Other | | 0.04645 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168010.0 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.002500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22782.496 -22782.496 -22939.898 -22939.898 304.50628 304.50628 60452.789 60452.789 1507.9577 1507.9577 3000 -22784.911 -22784.911 -22934.481 -22934.481 289.35307 289.35307 60477.827 60477.827 57.460471 57.460471 Loop time of 214.607 on 1 procs for 1000 steps with 4000 atoms Performance: 0.403 ns/day, 59.613 hours/ns, 4.660 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 | 214.17 | 214.17 | 214.17 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040371 | 0.040371 | 0.040371 | 0.0 | 0.02 Output | 0.00015873 | 0.00015873 | 0.00015873 | 0.0 | 0.00 Modify | 0.35437 | 0.35437 | 0.35437 | 0.0 | 0.17 Other | | 0.04649 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168018.0 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.004500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22784.911 -22784.911 -22934.481 -22934.481 289.35307 289.35307 60477.827 60477.827 57.460471 57.460471 4000 -22786.649 -22786.649 -22936.794 -22936.794 290.46591 290.46591 60498.233 60498.233 -812.09306 -812.09306 Loop time of 214.71 on 1 procs for 1000 steps with 4000 atoms Performance: 0.402 ns/day, 59.642 hours/ns, 4.657 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 | 214.27 | 214.27 | 214.27 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039779 | 0.039779 | 0.039779 | 0.0 | 0.02 Output | 0.00014857 | 0.00014857 | 0.00014857 | 0.0 | 0.00 Modify | 0.35371 | 0.35371 | 0.35371 | 0.0 | 0.16 Other | | 0.04651 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168032.0 ave 168032 max 168032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168032 Ave neighs/atom = 42.008000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22786.649 -22786.649 -22936.794 -22936.794 290.46591 290.46591 60498.233 60498.233 -812.09306 -812.09306 5000 -22779.568 -22779.568 -22934.385 -22934.385 299.50431 299.50431 60490.541 60490.541 -247.56736 -247.56736 Loop time of 214.7 on 1 procs for 1000 steps with 4000 atoms Performance: 0.402 ns/day, 59.639 hours/ns, 4.658 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 | 214.26 | 214.26 | 214.26 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03924 | 0.03924 | 0.03924 | 0.0 | 0.02 Output | 0.00011114 | 0.00011114 | 0.00011114 | 0.0 | 0.00 Modify | 0.35354 | 0.35354 | 0.35354 | 0.0 | 0.16 Other | | 0.04633 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168016.0 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 296.213052011155, Press = -106.95925729329 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22779.568 -22779.568 -22934.385 -22934.385 299.50431 299.50431 60490.541 60490.541 -247.56736 -247.56736 6000 -22788.454 -22788.454 -22937.815 -22937.815 288.94835 288.94835 60461.587 60461.587 852.3127 852.3127 Loop time of 214.736 on 1 procs for 1000 steps with 4000 atoms Performance: 0.402 ns/day, 59.649 hours/ns, 4.657 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 | 214.29 | 214.29 | 214.29 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039175 | 0.039175 | 0.039175 | 0.0 | 0.02 Output | 0.00010696 | 0.00010696 | 0.00010696 | 0.0 | 0.00 Modify | 0.36378 | 0.36378 | 0.36378 | 0.0 | 0.17 Other | | 0.04646 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168018.0 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.004500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.736143407096, Press = -9.07894721520603 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22788.454 -22788.454 -22937.815 -22937.815 288.94835 288.94835 60461.587 60461.587 852.3127 852.3127 7000 -22781.511 -22781.511 -22933.743 -22933.743 294.50228 294.50228 60448.621 60448.621 1796.701 1796.701 Loop time of 214.746 on 1 procs for 1000 steps with 4000 atoms Performance: 0.402 ns/day, 59.652 hours/ns, 4.657 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 | 214.3 | 214.3 | 214.3 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039226 | 0.039226 | 0.039226 | 0.0 | 0.02 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.00 Modify | 0.36428 | 0.36428 | 0.36428 | 0.0 | 0.17 Other | | 0.04645 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168022.0 ave 168022 max 1680226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168026 Ave neighs/atom = 42.006500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.303294878635, Press = 28.8618474973279 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22762.958 -22762.958 -22927.309 -22927.309 317.94959 317.94959 60531.394 60531.394 -1701.0886 -1701.0886 8000 -22765.313 -22765.313 -22925.386 -22925.386 309.67257 309.67257 60514.318 60514.318 -603.79001 -603.79001 Loop time of 212.067 on 1 procs for 1000 steps with 4000 atoms Performance: 0.407 ns/day, 58.908 hours/ns, 4.715 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 | 211.64 | 211.64 | 211.64 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037122 | 0.037122 | 0.037122 | 0.0 | 0.02 Output | 9.7593e-05 | 9.7593e-05 | 9.7593e-05 | 0.0 | 0.00 Modify | 0.34788 | 0.34788 | 0.34788 | 0.0 | 0.16 Other | | 0.04502 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168026.0 ave 168026 max 168026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168026 Ave neighs/atom = 42.006500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.488022409378, Press = 30.8726999331021 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22765.313 -22765.313 -22925.386 -22925.386 309.67257 309.67257 60514.318 60514.318 -603.79001 -603.79001 9000 -22763.626 -22763.626 -22926.272 -22926.272 314.6505 314.6505 60475.002 60475.002 1020.5168 1020.5168 Loop time of 212.506 on 1 procs for 1000 steps with 4000 atoms Performance: 0.407 ns/day, 59.029 hours/ns, 4.706 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 | 212.08 | 212.08 | 212.08 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037159 | 0.037159 | 0.037159 | 0.0 | 0.02 Output | 9.9682e-05 | 9.9682e-05 | 9.9682e-05 | 0.0 | 0.00 Modify | 0.34548 | 0.34548 | 0.34548 | 0.0 | 0.16 Other | | 0.04311 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168032.0 ave 168032 max 168032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168032 Ave neighs/atom = 42.008000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.812485611382, Press = 21.1325738394833 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22763.626 -22763.626 -22926.272 -22926.272 314.6505 314.6505 60475.002 60475.002 1020.5168 1020.5168 10000 -22765.759 -22765.759 -22928.469 -22928.469 314.77443 314.77443 60441.349 60441.349 2724.3728 2724.3728 Loop time of 208.578 on 1 procs for 1000 steps with 4000 atoms Performance: 0.414 ns/day, 57.938 hours/ns, 4.794 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 | 208.15 | 208.15 | 208.15 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037484 | 0.037484 | 0.037484 | 0.0 | 0.02 Output | 0.00010374 | 0.00010374 | 0.00010374 | 0.0 | 0.00 Modify | 0.34506 | 0.34506 | 0.34506 | 0.0 | 0.17 Other | | 0.04497 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168028.0 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.712881545977, Press = 11.7392279933671 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22765.759 -22765.759 -22928.469 -22928.469 314.77443 314.77443 60441.349 60441.349 2724.3728 2724.3728 11000 -22765.069 -22765.069 -22925.095 -22925.095 309.57939 309.57939 60456.878 60456.878 1666.3922 1666.3922 Loop time of 214.556 on 1 procs for 1000 steps with 4000 atoms Performance: 0.403 ns/day, 59.599 hours/ns, 4.661 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 | 204.95 | 204.95 | 204.95 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036833 | 0.036833 | 0.036833 | 0.0 | 0.02 Output | 0.00011289 | 0.00011289 | 0.00011289 | 0.0 | 0.00 Modify | 0.34334 | 0.34334 | 0.34334 | 0.0 | 0.17 Other | | 0.04399 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168012.0 ave 168012 max 168012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168012 Ave neighs/atom = 42.003000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.091280859715, Press = -1.35211610119636 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22784.425 -22784.425 -22937.726 -22937.726 296.57252 296.57252 60486.126 60486.126 -341.5005 -341.5005 12000 -22783.428 -22783.428 -22933.409 -22933.409 290.14722 290.14722 60480.693 60480.693 179.67656 179.67656 Loop time of 209.446 on 1 procs for 1000 steps with 4000 atoms Performance: 0.413 ns/day, 58.179 hours/ns, 4.774 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 | 209.02 | 209.02 | 209.02 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036901 | 0.036901 | 0.036901 | 0.0 | 0.02 Output | 0.00011051 | 0.00011051 | 0.00011051 | 0.0 | 0.00 Modify | 0.34878 | 0.34878 | 0.34878 | 0.0 | 0.17 Other | | 0.04478 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168024.0 ave 168024 max 168024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168024 Ave neighs/atom = 42.006000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.827909646986, Press = -0.151838245175845 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22783.428 -22783.428 -22933.409 -22933.409 290.14722 290.14722 60480.693 60480.693 179.67656 179.67656 13000 -22786.494 -22786.494 -22937.23 -22937.23 291.60928 291.60928 60477.878 60477.878 398.4472 398.4472 Loop time of 209.295 on 1 procs for 1000 steps with 4000 atoms Performance: 0.413 ns/day, 58.137 hours/ns, 4.778 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 | 208.85 | 208.85 | 208.85 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038995 | 0.038995 | 0.038995 | 0.0 | 0.02 Output | 0.00010502 | 0.00010502 | 0.00010502 | 0.0 | 0.00 Modify | 0.35548 | 0.35548 | 0.35548 | 0.0 | 0.17 Other | | 0.04752 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168016.0 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.974031539967, Press = 6.85099870262364 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22786.494 -22786.494 -22937.23 -22937.23 291.60928 291.60928 60477.878 60477.878 398.4472 398.4472 14000 -22782.924 -22782.924 -22933.752 -22933.752 291.78702 291.78702 60537.492 60537.492 -2845.3717 -2845.3717 Loop time of 211.131 on 1 procs for 1000 steps with 4000 atoms Performance: 0.409 ns/day, 58.648 hours/ns, 4.736 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 | 210.69 | 210.69 | 210.69 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038126 | 0.038126 | 0.038126 | 0.0 | 0.02 Output | 0.00011191 | 0.00011191 | 0.00011191 | 0.0 | 0.00 Modify | 0.35485 | 0.35485 | 0.35485 | 0.0 | 0.17 Other | | 0.04534 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168018.0 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.004500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.890658317876, Press = 2.61405497315886 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (mvg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22762.078 -22762.078 -22924.305 -22924.305 313.83854 313.83854 60565.086 60565.086 -3073.9547 -3073.9547 15000 -22767.959 -22767.959 -22928.81 -22928.81 311.17728 311.17728 60549.252 60549.252 -2842.5608 -2842.5608 Loop time of 201.985 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.107 hours/ns, 4.951 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 | 201.57 | 201.57 | 201.57 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037351 | 0.037351 | 0.037351 | 0.0 | 0.02 Output | 0.0001154 | 0.0001154 | 0.0001154 | 0.0 | 0.00 Modify | 0.33612 | 0.33612 | 0.33612 | 0.0 | 0.17 Other | | 0.04412 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168040.0 ave 168040 max 168040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168040 Ave neighs/atom = 42.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.697212936269, Press = 10.2085460690237 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22767.959 -22767.959 -22928.81 -22928.81 311.17728 311.17728 60549.252 60549.252 -2842.5608 -2842.5608 16000 -22760.675 -22760.675 -22923.721 -22923.721 315.4247 315.4247 60486.541 60486.541 537.67173 537.67173 Loop time of 210.496 on 1 procs for 1000 steps with 4000 atoms Performance: 0.410 ns/day, 58.471 hours/ns, 4.751 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 | 210.06 | 210.06 | 210.06 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038006 | 0.038006 | 0.038006 | 0.0 | 0.02 Output | 0.00011954 | 0.00011954 | 0.00011954 | 0.0 | 0.00 Modify | 0.35184 | 0.35184 | 0.35184 | 0.0 | 0.17 Other | | 0.04982 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168018.0 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.004500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.750357615807, Press = 3.17580061855237 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22760.675 -22760.675 -22923.721 -22923.721 315.4247 315.4247 60486.541 60486.541 537.67173 537.67173 17000 -22766.23 -22766.23 -22928.141 -22928.141 313.22768 313.22768 60505.558 60505.558 -488.77964 -488.77964 Loop time of 210.168 on 1 procs for 1000 steps with 4000 atoms Performance: 0.411 ns/day, 58.380 hours/ns, 4.758 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 | 209.74 | 209.74 | 209.74 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037281 | 0.037281 | 0.037281 | 0.0 | 0.02 Output | 0.00017931 | 0.00017931 | 0.00017931 | 0.0 | 0.00 Modify | 0.34699 | 0.34699 | 0.34699 | 0.0 | 0.17 Other | | 0.04486 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168020.0 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.774458417565, Press = 1.3139268980919 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22766.23 -22766.23 -22928.141 -22928.141 313.22768 313.22768 60505.558 60505.558 -488.77964 -488.77964 18000 -22760.215 -22760.215 -22922.783 -22922.783 314.49982 314.49982 60521.24 60521.24 -1209.0261 -1209.0261 Loop time of 199.832 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.509 hours/ns, 5.004 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 | 199.42 | 199.42 | 199.42 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036366 | 0.036366 | 0.036366 | 0.0 | 0.02 Output | 9.788e-05 | 9.788e-05 | 9.788e-05 | 0.0 | 0.00 Modify | 0.33213 | 0.33213 | 0.33213 | 0.0 | 0.17 Other | | 0.04348 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168016.0 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.922697317651, Press = 0.204837059653949 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22760.215 -22760.215 -22922.783 -22922.783 314.49982 314.49982 60521.24 60521.24 -1209.0261 -1209.0261 19000 -22763.326 -22763.326 -22928.015 -22928.015 318.60166 318.60166 60519.279 60519.279 -1003.9741 -1003.9741 Loop time of 192.356 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.432 hours/ns, 5.199 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 | 191.97 | 191.97 | 191.97 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03479 | 0.03479 | 0.03479 | 0.0 | 0.02 Output | 0.00010918 | 0.00010918 | 0.00010918 | 0.0 | 0.00 Modify | 0.31229 | 0.31229 | 0.31229 | 0.0 | 0.16 Other | | 0.03942 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168028.0 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.816752394876, Press = 0.177499041606214 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22763.326 -22763.326 -22928.015 -22928.015 318.60166 318.60166 60519.279 60519.279 -1003.9741 -1003.9741 20000 -22764.846 -22764.846 -22922.029 -22922.029 304.08232 304.08232 60574.958 60574.958 -3790.4575 -3790.4575 Loop time of 201.308 on 1 procs for 1000 steps with 4000 atoms Performance: 0.429 ns/day, 55.919 hours/ns, 4.968 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 | 200.89 | 200.89 | 200.89 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03654 | 0.03654 | 0.03654 | 0.0 | 0.02 Output | 0.00010436 | 0.00010436 | 0.00010436 | 0.0 | 0.00 Modify | 0.33685 | 0.33685 | 0.33685 | 0.0 | 0.17 Other | | 0.04442 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168022.0 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.005500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.710185446567, Press = -1.40587569595794 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22764.846 -22764.846 -22922.029 -22922.029 304.08232 304.08232 60574.958 60574.958 -3790.4575 -3790.4575 21000 -22770.326 -22770.326 -22929.277 -22929.277 307.50256 307.50256 60529.701 60529.701 -1991.8341 -1991.8341 Loop time of 201.316 on 1 procs for 1000 steps with 4000 atoms Performance: 0.429 ns/day, 55.921 hours/ns, 4.967 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 | 200.9 | 200.9 | 200.9 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036801 | 0.036801 | 0.036801 | 0.0 | 0.02 Output | 0.00011064 | 0.00011064 | 0.00011064 | 0.0 | 0.00 Modify | 0.33759 | 0.33759 | 0.33759 | 0.0 | 0.17 Other | | 0.0444 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168018.0 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.004500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.702258580343, Press = 2.652820964744 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22770.326 -22770.326 -22929.277 -22929.277 307.50256 307.50256 60529.701 60529.701 -1991.8341 -1991.8341 22000 -22763.763 -22763.763 -22926.463 -22926.463 314.75449 314.75449 60529.92 60529.92 -1514.2586 -1514.2586 Loop time of 201.302 on 1 procs for 1000 steps with 4000 atoms Performance: 0.429 ns/day, 55.917 hours/ns, 4.968 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 | 200.88 | 200.88 | 200.88 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036616 | 0.036616 | 0.036616 | 0.0 | 0.02 Output | 0.00011037 | 0.00011037 | 0.00011037 | 0.0 | 0.00 Modify | 0.3361 | 0.3361 | 0.3361 | 0.0 | 0.17 Other | | 0.04448 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168022.0 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.005500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.56313577311, Press = 2.49493703848846 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22763.763 -22763.763 -22926.463 -22926.463 314.75449 314.75449 60529.92 60529.92 -1514.2586 -1514.2586 23000 -22766.554 -22766.554 -22928.693 -22928.693 313.66801 313.66801 60502.222 60502.222 -361.04796 -361.04796 Loop time of 201.346 on 1 procs for 1000 steps with 4000 atoms Performance: 0.429 ns/day, 55.930 hours/ns, 4.967 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 | 200.93 | 200.93 | 200.93 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036825 | 0.036825 | 0.036825 | 0.0 | 0.02 Output | 0.00010776 | 0.00010776 | 0.00010776 | 0.0 | 0.00 Modify | 0.33725 | 0.33725 | 0.33725 | 0.0 | 0.17 Other | | 0.04431 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168034.0 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.455889571263, Press = 3.90914944202673 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22766.554 -22766.554 -22928.693 -22928.693 313.66801 313.66801 60502.222 60502.222 -361.04796 -361.04796 24000 -22768.256 -22768.256 -22931.927 -22931.927 316.63402 316.63402 60504.068 60504.068 -695.25401 -695.25401 Loop time of 201.374 on 1 procs for 1000 steps with 4000 atoms Performance: 0.429 ns/day, 55.937 hours/ns, 4.966 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 | 200.96 | 200.96 | 200.96 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036823 | 0.036823 | 0.036823 | 0.0 | 0.02 Output | 0.00011408 | 0.00011408 | 0.00011408 | 0.0 | 0.00 Modify | 0.33679 | 0.33679 | 0.33679 | 0.0 | 0.17 Other | | 0.04459 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168020.0 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.505771517779, Press = 3.52934221827734 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22768.256 -22768.256 -22931.927 -22931.927 316.63402 316.63402 60504.068 60504.068 -695.25401 -695.25401 25000 -22765.029 -22765.029 -22927.377 -22927.377 314.07426 314.07426 60533.347 60533.347 -2095.4882 -2095.4882 Loop time of 190.848 on 1 procs for 1000 steps with 4000 atoms Performance: 0.453 ns/day, 53.013 hours/ns, 5.240 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 | 190.47 | 190.47 | 190.47 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03439 | 0.03439 | 0.03439 | 0.0 | 0.02 Output | 8.7715e-05 | 8.7715e-05 | 8.7715e-05 | 0.0 | 0.00 Modify | 0.30872 | 0.30872 | 0.30872 | 0.0 | 0.16 Other | | 0.03848 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168032.0 ave 168032 max 168032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168032 Ave neighs/atom = 42.008000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.455207211666, Press = 1.98484328778607 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22765.029 -22765.029 -22927.377 -22927.377 314.07426 314.07426 60533.347 60533.347 -2095.4882 -2095.4882 26000 -22767.533 -22767.533 -22931.486 -22931.486 317.17808 317.17808 60490.587 60490.587 -122.03191 -122.03191 Loop time of 183.597 on 1 procs for 1000 steps with 4000 atoms Performance: 0.471 ns/day, 50.999 hours/ns, 5.447 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 | 183.24 | 183.24 | 183.24 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032729 | 0.032729 | 0.032729 | 0.0 | 0.02 Output | 9.0225e-05 | 9.0225e-05 | 9.0225e-05 | 0.0 | 0.00 Modify | 0.28983 | 0.28983 | 0.28983 | 0.0 | 0.16 Other | | 0.03453 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168022.0 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.005500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.324595822467, Press = 3.79732494299435 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22767.533 -22767.533 -22931.486 -22931.486 317.17808 317.17808 60490.587 60490.587 -122.03191 -122.03191 27000 -22770.972 -22770.972 -22930.706 -22930.706 309.01651 309.01651 60489.968 60489.968 -123.46734 -123.46734 Loop time of 183.358 on 1 procs for 1000 steps with 4000 atoms Performance: 0.471 ns/day, 50.933 hours/ns, 5.454 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 | 183 | 183 | 183 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032677 | 0.032677 | 0.032677 | 0.0 | 0.02 Output | 9.6108e-05 | 9.6108e-05 | 9.6108e-05 | 0.0 | 0.00 Modify | 0.29044 | 0.29044 | 0.29044 | 0.0 | 0.16 Other | | 0.03494 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168036.0 ave 168036 max 168036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168036 Ave neighs/atom = 42.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.310531393557, Press = 3.06544254638975 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22770.972 -22770.972 -22930.706 -22930.706 309.01651 309.01651 60489.968 60489.968 -123.46734 -123.46734 28000 -22766.674 -22766.674 -22928.952 -22928.952 313.93787 313.93787 60521.139 60521.139 -1408.6615 -1408.6615 Loop time of 183.552 on 1 procs for 1000 steps with 4000 atoms Performance: 0.471 ns/day, 50.987 hours/ns, 5.448 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 | 183.19 | 183.19 | 183.19 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032909 | 0.032909 | 0.032909 | 0.0 | 0.02 Output | 9.1377e-05 | 9.1377e-05 | 9.1377e-05 | 0.0 | 0.00 Modify | 0.28994 | 0.28994 | 0.28994 | 0.0 | 0.16 Other | | 0.03438 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168022.0 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.005500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.164058157567, Press = 2.85582421436733 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22766.674 -22766.674 -22928.952 -22928.952 313.93787 313.93787 60521.139 60521.139 -1408.6615 -1408.6615 29000 -22768.117 -22768.117 -22926.478 -22926.478 306.36025 306.36025 60479.455 60479.455 677.86025 677.86025 Loop time of 190.282 on 1 procs for 1000 steps with 4000 atoms Performance: 0.454 ns/day, 52.856 hours/ns, 5.255 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 | 189.9 | 189.9 | 189.9 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034395 | 0.034395 | 0.034395 | 0.0 | 0.02 Output | 0.000105 | 0.000105 | 0.000105 | 0.0 | 0.00 Modify | 0.30844 | 0.30844 | 0.30844 | 0.0 | 0.16 Other | | 0.03861 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168022.0 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.005500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.181797763618, Press = 4.21774316481465 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22768.117 -22768.117 -22926.478 -22926.478 306.36025 306.36025 60479.455 60479.455 677.86025 677.86025 30000 -22755.964 -22755.964 -22923.109 -22923.109 323.35219 323.35219 60447.46 60447.46 2573.2576 2573.2576 Loop time of 195.946 on 1 procs for 1000 steps with 4000 atoms Performance: 0.441 ns/day, 54.429 hours/ns, 5.103 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 | 195.55 | 195.55 | 195.55 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035562 | 0.035562 | 0.035562 | 0.0 | 0.02 Output | 0.00010864 | 0.00010864 | 0.00010864 | 0.0 | 0.00 Modify | 0.32216 | 0.32216 | 0.32216 | 0.0 | 0.16 Other | | 0.04131 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168024.0 ave 168024 max 168024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168024 Ave neighs/atom = 42.006000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.254760574159, Press = 3.58252162640433 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22755.964 -22755.964 -22923.109 -22923.109 323.35219 323.35219 60447.46 60447.46 2573.2576 2573.2576 31000 -22768.845 -22768.845 -22928.6 -22928.6 309.05706 309.05706 60447.977 60447.977 2043.8919 2043.8919 Loop time of 192.01 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.336 hours/ns, 5.208 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 | 191.62 | 191.62 | 191.62 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035134 | 0.035134 | 0.035134 | 0.0 | 0.02 Output | 0.00010411 | 0.00010411 | 0.00010411 | 0.0 | 0.00 Modify | 0.31647 | 0.31647 | 0.31647 | 0.0 | 0.16 Other | | 0.04163 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168034.0 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.295937572611, Press = 2.16137678504528 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22768.845 -22768.845 -22928.6 -22928.6 309.05706 309.05706 60447.977 60447.977 2043.8919 2043.8919 32000 -22765.47 -22765.47 -22927.454 -22927.454 313.36991 313.36991 60457.774 60457.774 1746.3034 1746.3034 Loop time of 194.534 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.037 hours/ns, 5.140 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 | 194.12 | 194.12 | 194.12 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036469 | 0.036469 | 0.036469 | 0.0 | 0.02 Output | 0.00013424 | 0.00013424 | 0.00013424 | 0.0 | 0.00 Modify | 0.32884 | 0.32884 | 0.32884 | 0.0 | 0.17 Other | | 0.04463 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168038.0 ave 168038 max 168038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168038 Ave neighs/atom = 42.009500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.278123048654, Press = 1.0349242368439 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22765.47 -22765.47 -22927.454 -22927.454 313.36991 313.36991 60457.774 60457.774 1746.3034 1746.3034 33000 -22768.713 -22768.713 -22929.908 -22929.908 311.84285 311.84285 60502.928 60502.928 -359.41013 -359.41013 Loop time of 194.797 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.110 hours/ns, 5.134 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 | 194.39 | 194.39 | 194.39 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036378 | 0.036378 | 0.036378 | 0.0 | 0.02 Output | 9.5981e-05 | 9.5981e-05 | 9.5981e-05 | 0.0 | 0.00 Modify | 0.32855 | 0.32855 | 0.32855 | 0.0 | 0.17 Other | | 0.04537 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168024.0 ave 168024 max 168024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168024 Ave neighs/atom = 42.006000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.247017886129, Press = 0.713646354549216 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22768.713 -22768.713 -22929.908 -22929.908 311.84285 311.84285 60502.928 60502.928 -359.41013 -359.41013 34000 -22764.574 -22764.574 -22927.236 -22927.236 314.68011 314.68011 60506.188 60506.188 -430.90254 -430.90254 Loop time of 192.231 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.398 hours/ns, 5.202 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 | 191.84 | 191.84 | 191.84 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034986 | 0.034986 | 0.034986 | 0.0 | 0.02 Output | 8.7144e-05 | 8.7144e-05 | 8.7144e-05 | 0.0 | 0.00 Modify | 0.31796 | 0.31796 | 0.31796 | 0.0 | 0.17 Other | | 0.0402 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168026.0 ave 168026 max 168026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168026 Ave neighs/atom = 42.006500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.212873609096, Press = 1.6098435578719 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22764.574 -22764.574 -22927.236 -22927.236 314.68011 314.68011 60506.188 60506.188 -430.90254 -430.90254 35000 -22761.279 -22761.279 -22927.044 -22927.044 320.68379 320.68379 60478.281 60478.281 1027.0244 1027.0244 Loop time of 194.063 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.906 hours/ns, 5.153 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 | 193.67 | 193.67 | 193.67 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035288 | 0.035288 | 0.035288 | 0.0 | 0.02 Output | 9.5648e-05 | 9.5648e-05 | 9.5648e-05 | 0.0 | 0.00 Modify | 0.32057 | 0.32057 | 0.32057 | 0.0 | 0.17 Other | | 0.04084 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168028.0 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.188996893133, Press = 1.67052229744815 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22761.279 -22761.279 -22927.044 -22927.044 320.68379 320.68379 60478.281 60478.281 1027.0244 1027.0244 36000 -22766.453 -22766.453 -22927.851 -22927.851 312.23429 312.23429 60478.328 60478.328 734.81352 734.81352 Loop time of 193.259 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.683 hours/ns, 5.174 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 | 192.85 | 192.85 | 192.85 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036619 | 0.036619 | 0.036619 | 0.0 | 0.02 Output | 0.0002217 | 0.0002217 | 0.0002217 | 0.0 | 0.00 Modify | 0.32499 | 0.32499 | 0.32499 | 0.0 | 0.17 Other | | 0.04426 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168042.0 ave 168042 max 168042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168042 Ave neighs/atom = 42.010500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.250485966849, Press = 1.08928677415687 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22766.453 -22766.453 -22927.851 -22927.851 312.23429 312.23429 60478.328 60478.328 734.81352 734.81352 37000 -22758.901 -22758.901 -22923.929 -22923.929 319.25888 319.25888 60471.19 60471.19 1362.0461 1362.0461 Loop time of 190.931 on 1 procs for 1000 steps with 4000 atoms Performance: 0.453 ns/day, 53.036 hours/ns, 5.238 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 | 190.53 | 190.53 | 190.53 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035857 | 0.035857 | 0.035857 | 0.0 | 0.02 Output | 9.2542e-05 | 9.2542e-05 | 9.2542e-05 | 0.0 | 0.00 Modify | 0.32099 | 0.32099 | 0.32099 | 0.0 | 0.17 Other | | 0.04369 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168028.0 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.260847184704, Press = 0.909601507075158 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22758.901 -22758.901 -22923.929 -22923.929 319.25888 319.25888 60471.19 60471.19 1362.0461 1362.0461 38000 -22766.429 -22766.429 -22926.488 -22926.488 309.64576 309.64576 60490.297 60490.297 28.498842 28.498842 Loop time of 188.664 on 1 procs for 1000 steps with 4000 atoms Performance: 0.458 ns/day, 52.407 hours/ns, 5.300 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 | 188.28 | 188.28 | 188.28 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03455 | 0.03455 | 0.03455 | 0.0 | 0.02 Output | 9.3042e-05 | 9.3042e-05 | 9.3042e-05 | 0.0 | 0.00 Modify | 0.30873 | 0.30873 | 0.30873 | 0.0 | 0.16 Other | | 0.03947 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168042.0 ave 168042 max 168042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168042 Ave neighs/atom = 42.010500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.299634766031, Press = 1.33688894650703 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22766.429 -22766.429 -22926.488 -22926.488 309.64576 309.64576 60490.297 60490.297 28.498842 28.498842 39000 -22757.843 -22757.843 -22923.907 -22923.907 321.26192 321.26192 60528.124 60528.124 -1367.9778 -1367.9778 Loop time of 190.646 on 1 procs for 1000 steps with 4000 atoms Performance: 0.453 ns/day, 52.957 hours/ns, 5.245 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 | 190.25 | 190.25 | 190.25 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034885 | 0.034885 | 0.034885 | 0.0 | 0.02 Output | 8.955e-05 | 8.955e-05 | 8.955e-05 | 0.0 | 0.00 Modify | 0.31505 | 0.31505 | 0.31505 | 0.0 | 0.17 Other | | 0.04086 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168030.0 ave 168030 max 168030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168030 Ave neighs/atom = 42.007500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.360157881865, Press = 0.907661025857084 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22757.843 -22757.843 -22923.907 -22923.907 321.26192 321.26192 60528.124 60528.124 -1367.9778 -1367.9778 40000 -22769.968 -22769.968 -22932.402 -22932.402 314.23957 314.23957 60533.656 60533.656 -2052.6361 -2052.6361 Loop time of 188.304 on 1 procs for 1000 steps with 4000 atoms Performance: 0.459 ns/day, 52.307 hours/ns, 5.311 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 | 187.92 | 187.92 | 187.92 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035052 | 0.035052 | 0.035052 | 0.0 | 0.02 Output | 8.7408e-05 | 8.7408e-05 | 8.7408e-05 | 0.0 | 0.00 Modify | 0.3111 | 0.3111 | 0.3111 | 0.0 | 0.17 Other | | 0.04053 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168046.0 ave 168046 max 168046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168046 Ave neighs/atom = 42.011500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.369614541612, Press = 1.98782730556177 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22769.968 -22769.968 -22932.402 -22932.402 314.23957 314.23957 60533.656 60533.656 -2052.6361 -2052.6361 41000 -22762.698 -22762.698 -22926.979 -22926.979 317.81392 317.81392 60510.408 60510.408 -952.40837 -952.40837 Loop time of 186.868 on 1 procs for 1000 steps with 4000 atoms Performance: 0.462 ns/day, 51.908 hours/ns, 5.351 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 | 186.49 | 186.49 | 186.49 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034204 | 0.034204 | 0.034204 | 0.0 | 0.02 Output | 0.00010297 | 0.00010297 | 0.00010297 | 0.0 | 0.00 Modify | 0.30558 | 0.30558 | 0.30558 | 0.0 | 0.16 Other | | 0.03894 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168036.0 ave 168036 max 168036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168036 Ave neighs/atom = 42.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.338117352387, Press = 2.70817199953702 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22762.698 -22762.698 -22926.979 -22926.979 317.81392 317.81392 60510.408 60510.408 -952.40837 -952.40837 42000 -22768.795 -22768.795 -22927.634 -22927.634 307.28497 307.28497 60503.298 60503.298 -480.59463 -480.59463 Loop time of 188.399 on 1 procs for 1000 steps with 4000 atoms Performance: 0.459 ns/day, 52.333 hours/ns, 5.308 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 | 188.01 | 188.01 | 188.01 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035019 | 0.035019 | 0.035019 | 0.0 | 0.02 Output | 7.587e-05 | 7.587e-05 | 7.587e-05 | 0.0 | 0.00 Modify | 0.31122 | 0.31122 | 0.31122 | 0.0 | 0.17 Other | | 0.04009 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168026.0 ave 168026 max 168026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168026 Ave neighs/atom = 42.006500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.279844613547, Press = 2.07022892617516 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22768.795 -22768.795 -22927.634 -22927.634 307.28497 307.28497 60503.298 60503.298 -480.59463 -480.59463 43000 -22768.392 -22768.392 -22928.908 -22928.908 310.52954 310.52954 60473.619 60473.619 826.4999 826.4999 Loop time of 185 on 1 procs for 1000 steps with 4000 atoms Performance: 0.467 ns/day, 51.389 hours/ns, 5.405 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 | 184.62 | 184.62 | 184.62 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034542 | 0.034542 | 0.034542 | 0.0 | 0.02 Output | 8.6561e-05 | 8.6561e-05 | 8.6561e-05 | 0.0 | 0.00 Modify | 0.30216 | 0.30216 | 0.30216 | 0.0 | 0.16 Other | | 0.03839 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168024.0 ave 168024 max 168024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168024 Ave neighs/atom = 42.006000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.270097905475, Press = 0.951961769484631 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22768.392 -22768.392 -22928.908 -22928.908 310.52954 310.52954 60473.619 60473.619 826.4999 826.4999 44000 -22765.061 -22765.061 -22926.102 -22926.102 311.5441 311.5441 60495.205 60495.205 194.26128 194.26128 Loop time of 187.766 on 1 procs for 1000 steps with 4000 atoms Performance: 0.460 ns/day, 52.157 hours/ns, 5.326 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 | 187.38 | 187.38 | 187.38 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035151 | 0.035151 | 0.035151 | 0.0 | 0.02 Output | 8.8702e-05 | 8.8702e-05 | 8.8702e-05 | 0.0 | 0.00 Modify | 0.30882 | 0.30882 | 0.30882 | 0.0 | 0.16 Other | | 0.03966 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168020.0 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.28852822537, Press = 1.28321710853093 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22765.061 -22765.061 -22926.102 -22926.102 311.5441 311.5441 60495.205 60495.205 194.26128 194.26128 45000 -22762.005 -22762.005 -22926.242 -22926.242 317.72626 317.72626 60493.815 60493.815 -138.42127 -138.42127 Loop time of 188.886 on 1 procs for 1000 steps with 4000 atoms Performance: 0.457 ns/day, 52.468 hours/ns, 5.294 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 | 188.5 | 188.5 | 188.5 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034942 | 0.034942 | 0.034942 | 0.0 | 0.02 Output | 9.0717e-05 | 9.0717e-05 | 9.0717e-05 | 0.0 | 0.00 Modify | 0.31232 | 0.31232 | 0.31232 | 0.0 | 0.17 Other | | 0.04041 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168034.0 ave 168034 max 168034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168034 Ave neighs/atom = 42.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.292259168542, Press = 1.8826856235637 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22762.005 -22762.005 -22926.242 -22926.242 317.72626 317.72626 60493.815 60493.815 -138.42127 -138.42127 46000 -22768.238 -22768.238 -22931.575 -22931.575 315.98609 315.98609 60456.086 60456.086 1458.7111 1458.7111 Loop time of 185.936 on 1 procs for 1000 steps with 4000 atoms Performance: 0.465 ns/day, 51.649 hours/ns, 5.378 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 | 185.56 | 185.56 | 185.56 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034071 | 0.034071 | 0.034071 | 0.0 | 0.02 Output | 9.3994e-05 | 9.3994e-05 | 9.3994e-05 | 0.0 | 0.00 Modify | 0.30332 | 0.30332 | 0.30332 | 0.0 | 0.16 Other | | 0.03803 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168032.0 ave 168032 max 168032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168032 Ave neighs/atom = 42.008000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.340091810632, Press = 1.13929855499037 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22768.238 -22768.238 -22931.575 -22931.575 315.98609 315.98609 60456.086 60456.086 1458.7111 1458.7111 47000 -22768.755 -22768.755 -22929.857 -22929.857 311.66264 311.66264 60474.06 60474.06 950.70419 950.70419 Loop time of 185.052 on 1 procs for 1000 steps with 4000 atoms Performance: 0.467 ns/day, 51.403 hours/ns, 5.404 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 | 184.68 | 184.68 | 184.68 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034312 | 0.034312 | 0.034312 | 0.0 | 0.02 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.30348 | 0.30348 | 0.30348 | 0.0 | 0.16 Other | | 0.03865 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168026.0 ave 168026 max 168026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168026 Ave neighs/atom = 42.006500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.334796075155, Press = 0.671184451718473 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22768.755 -22768.755 -22929.857 -22929.857 311.66264 311.66264 60474.06 60474.06 950.70419 950.70419 48000 -22764.919 -22764.919 -22926.503 -22926.503 312.59527 312.59527 60548.112 60548.112 -2742.4618 -2742.4618 Loop time of 186.819 on 1 procs for 1000 steps with 4000 atoms Performance: 0.462 ns/day, 51.894 hours/ns, 5.353 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 | 186.44 | 186.44 | 186.44 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034239 | 0.034239 | 0.034239 | 0.0 | 0.02 Output | 8.9165e-05 | 8.9165e-05 | 8.9165e-05 | 0.0 | 0.00 Modify | 0.30469 | 0.30469 | 0.30469 | 0.0 | 0.16 Other | | 0.03875 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168024.0 ave 168024 max 168024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168024 Ave neighs/atom = 42.006000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.296828307673, Press = 0.540043494228388 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22764.919 -22764.919 -22926.503 -22926.503 312.59527 312.59527 60548.112 60548.112 -2742.4618 -2742.4618 49000 -22762.646 -22762.646 -22924.114 -22924.114 312.36979 312.36979 60537.153 60537.153 -1683.179 -1683.179 Loop time of 186.81 on 1 procs for 1000 steps with 4000 atoms Performance: 0.463 ns/day, 51.892 hours/ns, 5.353 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 | 186.43 | 186.43 | 186.43 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034298 | 0.034298 | 0.034298 | 0.0 | 0.02 Output | 0.00021036 | 0.00021036 | 0.00021036 | 0.0 | 0.00 Modify | 0.30608 | 0.30608 | 0.30608 | 0.0 | 0.16 Other | | 0.03865 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168014.0 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 42.003500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.315605739617, Press = 0.58260327124836 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22762.646 -22762.646 -22924.114 -22924.114 312.36979 312.36979 60537.153 60537.153 -1683.179 -1683.179 50000 -22763.888 -22763.888 -22925.721 -22925.721 313.07671 313.07671 60531.201 60531.201 -1399.6739 -1399.6739 Loop time of 186.995 on 1 procs for 1000 steps with 4000 atoms Performance: 0.462 ns/day, 51.943 hours/ns, 5.348 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 | 186.62 | 186.62 | 186.62 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033999 | 0.033999 | 0.033999 | 0.0 | 0.02 Output | 9.1645e-05 | 9.1645e-05 | 9.1645e-05 | 0.0 | 0.00 Modify | 0.30618 | 0.30618 | 0.30618 | 0.0 | 0.16 Other | | 0.03881 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168030.0 ave 168030 max 168030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168030 Ave neighs/atom = 42.007500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.318834960623, Press = 0.997082841603973 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -22763.888 -22763.888 -22925.721 -22925.721 313.07671 313.07671 60531.201 60531.201 -1399.6739 -1399.6739 51000 -22765.62 -22765.62 -22929.279 -22929.279 316.61015 316.61015 60502.262 60502.262 -299.13885 -299.13885 Loop time of 187.142 on 1 procs for 1000 steps with 4000 atoms Performance: 0.462 ns/day, 51.984 hours/ns, 5.344 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 | 186.76 | 186.76 | 186.76 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034309 | 0.034309 | 0.034309 | 0.0 | 0.02 Output | 7.863e-05 | 7.863e-05 | 7.863e-05 | 0.0 | 0.00 Modify | 0.30658 | 0.30658 | 0.30658 | 0.0 | 0.16 Other | | 0.03917 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168036.0 ave 168036 max 168036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168036 Ave neighs/atom = 42.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.358542627949, Press = 1.77585743905815 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -22765.62 -22765.62 -22929.279 -22929.279 316.61015 316.61015 60502.262 60502.262 -299.13885 -299.13885 52000 -22762.146 -22762.146 -22924.511 -22924.511 314.10648 314.10648 60502.82 60502.82 -4.4855988 -4.4855988 Loop time of 185.871 on 1 procs for 1000 steps with 4000 atoms Performance: 0.465 ns/day, 51.631 hours/ns, 5.380 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 | 185.49 | 185.49 | 185.49 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033969 | 0.033969 | 0.033969 | 0.0 | 0.02 Output | 9.7484e-05 | 9.7484e-05 | 9.7484e-05 | 0.0 | 0.00 Modify | 0.30395 | 0.30395 | 0.30395 | 0.0 | 0.16 Other | | 0.03827 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168018.0 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.004500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.376258418182, Press = 1.23375647363099 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -22762.146 -22762.146 -22924.511 -22924.511 314.10648 314.10648 60502.82 60502.82 -4.4855988 -4.4855988 53000 -22768.49 -22768.49 -22926.421 -22926.421 305.5279 305.5279 60489.785 60489.785 113.90476 113.90476 Loop time of 188.067 on 1 procs for 1000 steps with 4000 atoms Performance: 0.459 ns/day, 52.241 hours/ns, 5.317 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 | 187.68 | 187.68 | 187.68 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035163 | 0.035163 | 0.035163 | 0.0 | 0.02 Output | 0.00020452 | 0.00020452 | 0.00020452 | 0.0 | 0.00 Modify | 0.31117 | 0.31117 | 0.31117 | 0.0 | 0.17 Other | | 0.04015 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168036.0 ave 168036 max 168036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168036 Ave neighs/atom = 42.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.398747986984, Press = 1.6824690893616 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -22768.49 -22768.49 -22926.421 -22926.421 305.5279 305.5279 60489.785 60489.785 113.90476 113.90476 54000 -22763.118 -22763.118 -22927.874 -22927.874 318.73257 318.73257 60441.479 60441.479 2512.0333 2512.0333 Loop time of 186.982 on 1 procs for 1000 steps with 4000 atoms Performance: 0.462 ns/day, 51.939 hours/ns, 5.348 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 | 186.6 | 186.6 | 186.6 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034738 | 0.034738 | 0.034738 | 0.0 | 0.02 Output | 9.5139e-05 | 9.5139e-05 | 9.5139e-05 | 0.0 | 0.00 Modify | 0.30834 | 0.30834 | 0.30834 | 0.0 | 0.16 Other | | 0.0392 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168036.0 ave 168036 max 168036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168036 Ave neighs/atom = 42.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.371070345707, Press = 1.88375286539031 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -22763.118 -22763.118 -22927.874 -22927.874 318.73257 318.73257 60441.479 60441.479 2512.0333 2512.0333 55000 -22770.41 -22770.41 -22929.226 -22929.226 307.24024 307.24024 60411.321 60411.321 4085.0215 4085.0215 Loop time of 186.205 on 1 procs for 1000 steps with 4000 atoms Performance: 0.464 ns/day, 51.724 hours/ns, 5.370 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 | 185.83 | 185.83 | 185.83 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034355 | 0.034355 | 0.034355 | 0.0 | 0.02 Output | 9.0121e-05 | 9.0121e-05 | 9.0121e-05 | 0.0 | 0.00 Modify | 0.30474 | 0.30474 | 0.30474 | 0.0 | 0.16 Other | | 0.03873 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168040.0 ave 168040 max 168040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168040 Ave neighs/atom = 42.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.323331191283, Press = 1.84505771436309 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -22770.41 -22770.41 -22929.226 -22929.226 307.24024 307.24024 60411.321 60411.321 4085.0215 4085.0215 56000 -22766.315 -22766.315 -22928.275 -22928.275 313.32266 313.32266 60442.37 60442.37 2286.4409 2286.4409 Loop time of 186.613 on 1 procs for 1000 steps with 4000 atoms Performance: 0.463 ns/day, 51.837 hours/ns, 5.359 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 | 186.23 | 186.23 | 186.23 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034472 | 0.034472 | 0.034472 | 0.0 | 0.02 Output | 0.00021387 | 0.00021387 | 0.00021387 | 0.0 | 0.00 Modify | 0.30553 | 0.30553 | 0.30553 | 0.0 | 0.16 Other | | 0.03865 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168020.0 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.326961734008, Press = 1.10457193902232 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -22766.315 -22766.315 -22928.275 -22928.275 313.32266 313.32266 60442.37 60442.37 2286.4409 2286.4409 57000 -22762.38 -22762.38 -22924.942 -22924.942 314.48804 314.48804 60485.365 60485.365 682.68336 682.68336 Loop time of 182.593 on 1 procs for 1000 steps with 4000 atoms Performance: 0.473 ns/day, 50.720 hours/ns, 5.477 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 | 182.23 | 182.23 | 182.23 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033505 | 0.033505 | 0.033505 | 0.0 | 0.02 Output | 8.368e-05 | 8.368e-05 | 8.368e-05 | 0.0 | 0.00 Modify | 0.29511 | 0.29511 | 0.29511 | 0.0 | 0.16 Other | | 0.03643 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168038.0 ave 168038 max 168038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168038 Ave neighs/atom = 42.009500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.334720164045, Press = 1.05574554505069 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -22762.38 -22762.38 -22924.942 -22924.942 314.48804 314.48804 60485.365 60485.365 682.68336 682.68336 58000 -22762.093 -22762.093 -22924.575 -22924.575 314.33263 314.33263 60451.985 60451.985 2344.9681 2344.9681 Loop time of 177.156 on 1 procs for 1000 steps with 4000 atoms Performance: 0.488 ns/day, 49.210 hours/ns, 5.645 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 | 176.8 | 176.8 | 176.8 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032798 | 0.032798 | 0.032798 | 0.0 | 0.02 Output | 9.7611e-05 | 9.7611e-05 | 9.7611e-05 | 0.0 | 0.00 Modify | 0.29029 | 0.29029 | 0.29029 | 0.0 | 0.16 Other | | 0.03691 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168016.0 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.308724985435, Press = 1.29323387212587 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -22762.093 -22762.093 -22924.575 -22924.575 314.33263 314.33263 60451.985 60451.985 2344.9681 2344.9681 59000 -22767.782 -22767.782 -22930.345 -22930.345 314.49086 314.49086 60461.668 60461.668 1566.2623 1566.2623 Loop time of 177.159 on 1 procs for 1000 steps with 4000 atoms Performance: 0.488 ns/day, 49.211 hours/ns, 5.645 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 | 176.8 | 176.8 | 176.8 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032914 | 0.032914 | 0.032914 | 0.0 | 0.02 Output | 0.00019558 | 0.00019558 | 0.00019558 | 0.0 | 0.00 Modify | 0.29051 | 0.29051 | 0.29051 | 0.0 | 0.16 Other | | 0.0369 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168032.0 ave 168032 max 168032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168032 Ave neighs/atom = 42.008000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.307006281399, Press = 0.818111932261751 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -22767.782 -22767.782 -22930.345 -22930.345 314.49086 314.49086 60461.668 60461.668 1566.2623 1566.2623 60000 -22768.664 -22768.664 -22929.808 -22929.808 311.743 311.743 60469.851 60469.851 1170.8179 1170.8179 Loop time of 177.069 on 1 procs for 1000 steps with 4000 atoms Performance: 0.488 ns/day, 49.186 hours/ns, 5.648 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 | 176.71 | 176.71 | 176.71 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032605 | 0.032605 | 0.032605 | 0.0 | 0.02 Output | 0.00056836 | 0.00056836 | 0.00056836 | 0.0 | 0.00 Modify | 0.28912 | 0.28912 | 0.28912 | 0.0 | 0.16 Other | | 0.03664 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168042.0 ave 168042 max 168042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168042 Ave neighs/atom = 42.010500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.300344065789, Press = 0.472485624601934 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -22768.664 -22768.664 -22929.808 -22929.808 311.743 311.743 60469.851 60469.851 1170.8179 1170.8179 61000 -22762.293 -22762.293 -22925.607 -22925.607 315.94344 315.94344 60490.197 60490.197 142.79477 142.79477 Loop time of 177.102 on 1 procs for 1000 steps with 4000 atoms Performance: 0.488 ns/day, 49.195 hours/ns, 5.646 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 | 176.75 | 176.75 | 176.75 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032233 | 0.032233 | 0.032233 | 0.0 | 0.02 Output | 9.7656e-05 | 9.7656e-05 | 9.7656e-05 | 0.0 | 0.00 Modify | 0.28725 | 0.28725 | 0.28725 | 0.0 | 0.16 Other | | 0.03536 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168016.0 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.32141725657, Press = 0.425249506646836 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -22762.293 -22762.293 -22925.607 -22925.607 315.94344 315.94344 60490.197 60490.197 142.79477 142.79477 62000 -22771.33 -22771.33 -22931.418 -22931.418 309.70072 309.70072 60508.451 60508.451 -1336.28 -1336.28 Loop time of 176.975 on 1 procs for 1000 steps with 4000 atoms Performance: 0.488 ns/day, 49.160 hours/ns, 5.651 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 | 176.61 | 176.61 | 176.61 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032868 | 0.032868 | 0.032868 | 0.0 | 0.02 Output | 8.7922e-05 | 8.7922e-05 | 8.7922e-05 | 0.0 | 0.00 Modify | 0.29079 | 0.29079 | 0.29079 | 0.0 | 0.16 Other | | 0.03703 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168038.0 ave 168038 max 168038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168038 Ave neighs/atom = 42.009500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.294425320726, Press = 0.574159335326135 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -22771.33 -22771.33 -22931.418 -22931.418 309.70072 309.70072 60508.451 60508.451 -1336.28 -1336.28 63000 -22765.619 -22765.619 -22927.539 -22927.539 313.24525 313.24525 60500.652 60500.652 -196.17091 -196.17091 Loop time of 177.036 on 1 procs for 1000 steps with 4000 atoms Performance: 0.488 ns/day, 49.177 hours/ns, 5.649 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 | 176.66 | 176.66 | 176.66 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033208 | 0.033208 | 0.033208 | 0.0 | 0.02 Output | 0.0002081 | 0.0002081 | 0.0002081 | 0.0 | 0.00 Modify | 0.29934 | 0.29934 | 0.29934 | 0.0 | 0.17 Other | | 0.04146 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168022.0 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.005500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.277803736842, Press = 0.898043736779824 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -22765.619 -22765.619 -22927.539 -22927.539 313.24525 313.24525 60500.652 60500.652 -196.17091 -196.17091 64000 -22761.252 -22761.252 -22924.836 -22924.836 316.46417 316.46417 60479.856 60479.856 940.03495 940.03495 Loop time of 177.244 on 1 procs for 1000 steps with 4000 atoms Performance: 0.487 ns/day, 49.234 hours/ns, 5.642 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 | 176.89 | 176.89 | 176.89 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032216 | 0.032216 | 0.032216 | 0.0 | 0.02 Output | 0.00019569 | 0.00019569 | 0.00019569 | 0.0 | 0.00 Modify | 0.28787 | 0.28787 | 0.28787 | 0.0 | 0.16 Other | | 0.0361 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168050.0 ave 168050 max 168050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168050 Ave neighs/atom = 42.012500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.306634541308, Press = 0.941127123938314 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -22761.252 -22761.252 -22924.836 -22924.836 316.46417 316.46417 60479.856 60479.856 940.03495 940.03495 65000 -22762.428 -22762.428 -22926.524 -22926.524 317.45524 317.45524 60447.946 60447.946 2353.6253 2353.6253 Loop time of 177.263 on 1 procs for 1000 steps with 4000 atoms Performance: 0.487 ns/day, 49.240 hours/ns, 5.641 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 | 176.91 | 176.91 | 176.91 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031942 | 0.031942 | 0.031942 | 0.0 | 0.02 Output | 0.00020306 | 0.00020306 | 0.00020306 | 0.0 | 0.00 Modify | 0.28575 | 0.28575 | 0.28575 | 0.0 | 0.16 Other | | 0.03489 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168028.0 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.294709180591, Press = 0.774081419222246 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -22762.428 -22762.428 -22926.524 -22926.524 317.45524 317.45524 60447.946 60447.946 2353.6253 2353.6253 66000 -22762.863 -22762.863 -22923.831 -22923.831 311.40341 311.40341 60484.058 60484.058 981.46931 981.46931 Loop time of 177.062 on 1 procs for 1000 steps with 4000 atoms Performance: 0.488 ns/day, 49.184 hours/ns, 5.648 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 | 176.71 | 176.71 | 176.71 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032412 | 0.032412 | 0.032412 | 0.0 | 0.02 Output | 0.00022026 | 0.00022026 | 0.00022026 | 0.0 | 0.00 Modify | 0.28801 | 0.28801 | 0.28801 | 0.0 | 0.16 Other | | 0.03542 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 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: 168028.0 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007000 Neighbor list builds = 0 Dangerous builds = 0 60494.8545498746 LAMMPS calculation completed