LAMMPS (23 Jun 2022) 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 = 4.9497475 4.9497475 4.9497475 Created orthogonal box = (0 0 0) to (49.497475 49.497475 49.497475) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (49.497475 49.497475 49.497475) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 121268.812771005 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_162736908871_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8008.4674 -8008.4674 -8160 -8160 293.15 293.15 121268.81 121268.81 1334.677 1334.677 1000 -7838.492 -7838.492 -7987.9509 -7987.9509 289.13838 289.13838 124762.48 124762.48 -357.52213 -357.52213 Loop time of 48.658 on 1 procs for 1000 steps with 4000 atoms Performance: 1.776 ns/day, 13.516 hours/ns, 20.552 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.482 | 48.482 | 48.482 | 0.0 | 99.64 Neigh | 0.025693 | 0.025693 | 0.025693 | 0.0 | 0.05 Comm | 0.019952 | 0.019952 | 0.019952 | 0.0 | 0.04 Output | 0.00014778 | 0.00014778 | 0.00014778 | 0.0 | 0.00 Modify | 0.1191 | 0.1191 | 0.1191 | 0.0 | 0.24 Other | | 0.01066 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4893 ave 4893 max 4893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218304 ave 218304 max 218304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218304 Ave neighs/atom = 54.576 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7838.492 -7838.492 -7987.9509 -7987.9509 289.13838 289.13838 124762.48 124762.48 -357.52213 -357.52213 2000 -7850.2898 -7850.2898 -7996.7073 -7996.7073 283.25455 283.25455 124488.67 124488.67 -23.153932 -23.153932 Loop time of 49.1578 on 1 procs for 1000 steps with 4000 atoms Performance: 1.758 ns/day, 13.655 hours/ns, 20.343 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.97 | 48.97 | 48.97 | 0.0 | 99.62 Neigh | 0.03511 | 0.03511 | 0.03511 | 0.0 | 0.07 Comm | 0.020709 | 0.020709 | 0.020709 | 0.0 | 0.04 Output | 0.00018783 | 0.00018783 | 0.00018783 | 0.0 | 0.00 Modify | 0.11911 | 0.11911 | 0.11911 | 0.0 | 0.24 Other | | 0.01313 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4812 ave 4812 max 4812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218568 ave 218568 max 218568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218568 Ave neighs/atom = 54.642 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7850.2898 -7850.2898 -7996.7073 -7996.7073 283.25455 283.25455 124488.67 124488.67 -23.153932 -23.153932 3000 -7847.8065 -7847.8065 -7998.5788 -7998.5788 291.67935 291.67935 124459.83 124459.83 -105.32417 -105.32417 Loop time of 49.3396 on 1 procs for 1000 steps with 4000 atoms Performance: 1.751 ns/day, 13.705 hours/ns, 20.268 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.152 | 49.152 | 49.152 | 0.0 | 99.62 Neigh | 0.025974 | 0.025974 | 0.025974 | 0.0 | 0.05 Comm | 0.023038 | 0.023038 | 0.023038 | 0.0 | 0.05 Output | 9.4547e-05 | 9.4547e-05 | 9.4547e-05 | 0.0 | 0.00 Modify | 0.12045 | 0.12045 | 0.12045 | 0.0 | 0.24 Other | | 0.01774 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4847 ave 4847 max 4847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218008 ave 218008 max 218008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218008 Ave neighs/atom = 54.502 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... upupdate every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/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) = 4.229 | 4.229 | 4.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7890.4946 -7890.4946 -8020.4411 -8020.4411 251.39032 251.39032 123934.46 123934.46 253.91289 253.91289 4000 -7893.2255 -7893.2255 -8026.0526 -8026.0526 256.96293 256.96293 123929.59 123929.59 2.8276155 2.8276155 Loop time of 49.9816 on 1 procs for 1000 steps with 4000 atoms Performance: 1.729 ns/day, 13.884 hours/ns, 20.007 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.809 | 49.809 | 49.809 | 0.0 | 99.65 Neigh | 0.025593 | 0.025593 | 0.025593 | 0.0 | 0.05 Comm | 0.019366 | 0.019366 | 0.019366 | 0.0 | 0.04 Output | 9.2493e-05 | 9.2493e-05 | 9.2493e-05 | 0.0 | 0.00 Modify | 0.11745 | 0.11745 | 0.11745 | 0.0 | 0.23 Other | | 0.01008 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218024 ave 218024 max 218024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218024 Ave neighs/atom = 54.506 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/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) = 4.229 | 4.229 | 4.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7893.2255 -7893.2255 -8026.0526 -8026.0526 256.96293 256.96293 123929.59 123929.59 2.8276155 2.8276155 5000 -7888.4022 -7888.4022 -8019.8465 -8019.8465 254.28799 254.28799 124043.87 124043.87 18.065549 18.065549 Loop time of 49.7533 on 1 procs for 1000 steps with 4000 atoms Performance: 1.737 ns/day, 13.820 hours/ns, 20.099 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.589 | 49.589 | 49.589 | 0.0 | 99.67 Neigh | 0.017192 | 0.017192 | 0.017192 | 0.0 | 0.03 Comm | 0.018984 | 0.018984 | 0.018984 | 0.0 | 0.04 Output | 5.4763e-05 | 5.4763e-05 | 5.4763e-05 | 0.0 | 0.00 Modify | 0.1178 | 0.1178 | 0.1178 | 0.0 | 0.24 Other | | 0.01004 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4903 ave 4903 max 4903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217906 ave 217906 max 217906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217906 Ave neighs/atom = 54.4765 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 251.661025729714, Press = -96.0473547155727 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7888.4022 -7888.4022 -8019.8465 -8019.8465 254.28799 254.28799 124043.87 124043.87 18.065549 18.065549 6000 -7890.5596 -7890.5596 -8022.2463 -8022.2463 254.75679 254.75679 124045.49 124045.49 -126.15397 -126.15397 Loop time of 49.9402 on 1 procs for 1000 steps with 4000 atoms Performance: 1.730 ns/day, 13.872 hours/ns, 20.024 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.772 | 49.772 | 49.772 | 0.0 | 99.66 Neigh | 0.017181 | 0.017181 | 0.017181 | 0.0 | 0.03 Comm | 0.019138 | 0.019138 | 0.019138 | 0.0 | 0.04 Output | 5.6606e-05 | 5.6606e-05 | 5.6606e-05 | 0.0 | 0.00 Modify | 0.1214 | 0.1214 | 0.1214 | 0.0 | 0.24 Other | | 0.01007 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217672 ave 217672 max 217672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217672 Ave neighs/atom = 54.418 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 253.587757053404, Press = -11.5917812976969 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/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) = 4.229 | 4.229 | 4.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7890.5596 -7890.5596 -8022.2463 -8022.2463 254.75679 254.75679 124045.49 124045.49 -126.15397 -126.15397 7000 -7893.1782 -7893.1782 -8023.5005 -8023.5005 252.11719 252.11719 124093.09 124093.09 -429.18227 -429.18227 Loop time of 49.942 on 1 procs for 1000 steps with 4000 atoms Performance: 1.730 ns/day, 13.873 hours/ns, 20.023 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.766 | 49.766 | 49.766 | 0.0 | 99.65 Neigh | 0.025855 | 0.025855 | 0.025855 | 0.0 | 0.05 Comm | 0.019101 | 0.019101 | 0.019101 | 0.0 | 0.04 Output | 3.5126e-05 | 3.5126e-05 | 3.5126e-05 | 0.0 | 0.00 Modify | 0.12115 | 0.12115 | 0.12115 | 0.0 | 0.24 Other | | 0.0101 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4857 ave 4857 max 4857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217976 ave 217976 max 217976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217976 Ave neighs/atom = 54.494 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.466668118741, Press = 3.69353417985612 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7893.1782 -7893.1782 -8023.5005 -8023.5005 252.11719 252.11719 124093.09 124093.09 -429.18227 -429.18227 8000 -7894.1739 -7894.1739 -8024.592 -8024.592 252.3026 252.3026 123751.01 123751.01 780.44388 780.44388 Loop time of 49.8912 on 1 procs for 1000 steps with 4000 atoms Performance: 1.732 ns/day, 13.859 hours/ns, 20.044 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.714 | 49.714 | 49.714 | 0.0 | 99.65 Neigh | 0.02604 | 0.02604 | 0.02604 | 0.0 | 0.05 Comm | 0.019326 | 0.019326 | 0.019326 | 0.0 | 0.04 Output | 5.8169e-05 | 5.8169e-05 | 5.8169e-05 | 0.0 | 0.00 Modify | 0.12128 | 0.12128 | 0.12128 | 0.0 | 0.24 Other | | 0.01016 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4969 ave 4969 max 4969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218052 ave 218052 max 218052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218052 Ave neighs/atom = 54.513 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.352860267386, Press = -2.05545604506938 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/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) = 4.229 | 4.229 | 4.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7894.1739 -7894.1739 -8024.592 -8024.592 252.3026 252.3026 123751.01 123751.01 780.44388 780.44388 9000 -7890.8958 -7890.8958 -8022.9872 -8022.9872 255.53983 255.53983 124078.44 124078.44 -297.39129 -297.39129 Loop time of 49.8765 on 1 procs for 1000 steps with 4000 atoms Performance: 1.732 ns/day, 13.855 hours/ns, 20.050 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.7 | 49.7 | 49.7 | 0.0 | 99.65 Neigh | 0.025614 | 0.025614 | 0.025614 | 0.0 | 0.05 Comm | 0.019277 | 0.019277 | 0.019277 | 0.0 | 0.04 Output | 6.0053e-05 | 6.0053e-05 | 6.0053e-05 | 0.0 | 0.00 Modify | 0.12129 | 0.12129 | 0.12129 | 0.0 | 0.24 Other | | 0.01005 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217980 ave 217980 max 217980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217980 Ave neighs/atom = 54.495 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.036219903709, Press = -4.17413973842775 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7890.8958 -7890.8958 -8022.9872 -8022.9872 255.53983 255.53983 124078.44 124078.44 -297.39129 -297.39129 10000 -7893.8706 -7893.8706 -8022.1557 -8022.1557 248.17624 248.17624 123995.74 123995.74 -8.3942096 -8.3942096 Loop time of 49.7731 on 1 procs for 1000 steps with 4000 atoms Performance: 1.736 ns/day, 13.826 hours/ns, 20.091 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.606 | 49.606 | 49.606 | 0.0 | 99.66 Neigh | 0.017259 | 0.017259 | 0.017259 | 0.0 | 0.03 Comm | 0.018978 | 0.018978 | 0.018978 | 0.0 | 0.04 Output | 5.9061e-05 | 5.9061e-05 | 5.9061e-05 | 0.0 | 0.00 Modify | 0.12117 | 0.12117 | 0.12117 | 0.0 | 0.24 Other | | 0.01003 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4857 ave 4857 max 4857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217844 ave 217844 max 217844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217844 Ave neighs/atom = 54.461 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 252.959943378045, Press = 0.271466885353658 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/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) = 4.229 | 4.229 | 4.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7893.8706 -7893.8706 -8022.1557 -8022.1557 248.17624 248.17624 123995.74 123995.74 -8.3942096 -8.3942096 11000 -7894.1596 -7894.1596 -8024.5624 -8024.5624 252.27306 252.27306 123984.2 123984.2 -66.011859 -66.011859 Loop time of 49.9486 on 1 procs for 1000 steps with 4000 atoms Performance: 1.730 ns/day, 13.875 hours/ns, 20.021 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.781 | 49.781 | 49.781 | 0.0 | 99.66 Neigh | 0.017061 | 0.017061 | 0.017061 | 0.0 | 0.03 Comm | 0.019179 | 0.019179 | 0.019179 | 0.0 | 0.04 Output | 6.2006e-05 | 6.2006e-05 | 6.2006e-05 | 0.0 | 0.00 Modify | 0.12123 | 0.12123 | 0.12123 | 0.0 | 0.24 Other | | 0.01016 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4965 ave 4965 max 4965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217720 ave 217720 max 217720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217720 Ave neighs/atom = 54.43 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 252.848543440654, Press = -1.41826415513827 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/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) = 4.229 | 4.229 | 4.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7894.1596 -7894.1596 -8024.5624 -8024.5624 252.27306 252.27306 123984.2 123984.2 -66.011859 -66.011859 12000 -7896.6504 -7896.6504 -8024.7124 -8024.7124 247.74464 247.74464 124001.1 124001.1 -174.23008 -174.23008 Loop time of 50.0053 on 1 procs for 1000 steps with 4000 atoms Performance: 1.728 ns/day, 13.890 hours/ns, 19.998 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.829 | 49.829 | 49.829 | 0.0 | 99.65 Neigh | 0.025878 | 0.025878 | 0.025878 | 0.0 | 0.05 Comm | 0.019053 | 0.019053 | 0.019053 | 0.0 | 0.04 Output | 4.7299e-05 | 4.7299e-05 | 4.7299e-05 | 0.0 | 0.00 Modify | 0.12127 | 0.12127 | 0.12127 | 0.0 | 0.24 Other | | 0.00996 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4957 ave 4957 max 4957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217756 ave 217756 max 217756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217756 Ave neighs/atom = 54.439 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 252.875770071079, Press = -1.49752801623744 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/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) = 4.229 | 4.229 | 4.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7896.6504 -7896.6504 -8024.7124 -8024.7124 247.74464 247.74464 124001.1 124001.1 -174.23008 -174.23008 13000 -7888.4568 -7888.4568 -8019.5151 -8019.5151 253.54112 253.54112 123983.79 123983.79 278.77471 278.77471 Loop time of 49.7777 on 1 procs for 1000 steps with 4000 atoms Performance: 1.736 ns/day, 13.827 hours/ns, 20.089 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.61 | 49.61 | 49.61 | 0.0 | 99.66 Neigh | 0.017221 | 0.017221 | 0.017221 | 0.0 | 0.03 Comm | 0.019167 | 0.019167 | 0.019167 | 0.0 | 0.04 Output | 3.4284e-05 | 3.4284e-05 | 3.4284e-05 | 0.0 | 0.00 Modify | 0.12122 | 0.12122 | 0.12122 | 0.0 | 0.24 Other | | 0.01003 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4887 ave 4887 max 4887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218004 ave 218004 max 218004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218004 Ave neighs/atom = 54.501 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 253.026813028816, Press = 0.311782312310414 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/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) = 4.229 | 4.229 | 4.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7888.4568 -7888.4568 -8019.5151 -8019.5151 319.22889 319.22889 124724.14 124724.14 -333.1316 -333.1316 14000 -7825.2211 -7825.2211 -7988.5143 -7988.5143 315.90179 315.90179 124879.82 124879.82 -737.80833 -737.80833 Loop time of 48.744 on 1 procs for 1000 steps with 4000 atoms Performance: 1.773 ns/day, 13.540 hours/ns, 20.515 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.559 | 48.559 | 48.559 | 0.0 | 99.62 Neigh | 0.035151 | 0.035151 | 0.035151 | 0.0 | 0.07 Comm | 0.019017 | 0.019017 | 0.019017 | 0.0 | 0.04 Output | 5.5434e-05 | 5.5434e-05 | 5.5434e-05 | 0.0 | 0.00 Modify | 0.12108 | 0.12108 | 0.12108 | 0.0 | 0.25 Other | | 0.009912 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4777 ave 4777 max 4777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218126 ave 218126 max 218126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218126 Ave neighs/atom = 54.5315 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 313.360724589989, Press = 0.152623546088205 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7825.2211 -7825.2211 -7988.5143 -7988.5143 315.90179 315.90179 124879.82 124879.82 -737.80833 -737.80833 15000 -7826.3028 -7826.3028 -7988.9115 -7988.9115 314.57742 314.57742 124824.78 124824.78 -606.80104 -606.80104 Loop time of 48.7856 on 1 procs for 1000 steps with 4000 atoms Performance: 1.771 ns/day, 13.552 hours/ns, 20.498 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.601 | 48.601 | 48.601 | 0.0 | 99.62 Neigh | 0.035026 | 0.035026 | 0.035026 | 0.0 | 0.07 Comm | 0.018887 | 0.018887 | 0.018887 | 0.0 | 0.04 Output | 3.6939e-05 | 3.6939e-05 | 3.6939e-05 | 0.0 | 0.00 Modify | 0.12093 | 0.12093 | 0.12093 | 0.0 | 0.25 Other | | 0.009834 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4872 ave 4872 max 4872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218408 ave 218408 max 218408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218408 Ave neighs/atom = 54.602 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 313.287804572937, Press = -0.951703540031793 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7826.3028 -7826.3028 -7988.9115 -7988.9115 314.57742 314.57742 124824.78 124824.78 -606.80104 -606.80104 16000 -7827.7355 -7827.7355 -7991.1506 -7991.1506 316.13749 316.13749 124676.99 124676.99 -156.65902 -156.65902 Loop time of 48.5817 on 1 procs for 1000 steps with 4000 atoms Performance: 1.778 ns/day, 13.495 hours/ns, 20.584 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.406 | 48.406 | 48.406 | 0.0 | 99.64 Neigh | 0.026196 | 0.026196 | 0.026196 | 0.0 | 0.05 Comm | 0.018894 | 0.018894 | 0.018894 | 0.0 | 0.04 Output | 7.1153e-05 | 7.1153e-05 | 7.1153e-05 | 0.0 | 0.00 Modify | 0.12104 | 0.12104 | 0.12104 | 0.0 | 0.25 Other | | 0.009879 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218288 ave 218288 max 218288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218288 Ave neighs/atom = 54.572 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.321029162115, Press = -0.613728879518134 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7827.7355 -7827.7355 -7991.1506 -7991.1506 316.13749 316.13749 124676.99 124676.99 -156.65902 -156.65902 17000 -7826.7339 -7826.7339 -7989.5417 -7989.5417 314.96262 314.96262 124596.33 124596.33 226.24027 226.24027 Loop time of 48.8565 on 1 procs for 1000 steps with 4000 atoms Performance: 1.768 ns/day, 13.571 hours/ns, 20.468 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.68 | 48.68 | 48.68 | 0.0 | 99.64 Neigh | 0.026624 | 0.026624 | 0.026624 | 0.0 | 0.05 Comm | 0.018686 | 0.018686 | 0.018686 | 0.0 | 0.04 Output | 5.9722e-05 | 5.9722e-05 | 5.9722e-05 | 0.0 | 0.00 Modify | 0.12104 | 0.12104 | 0.12104 | 0.0 | 0.25 Other | | 0.009889 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 Nghost: 4762 ave 4762 max 4762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218234 ave 218234 max 218234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218234 Ave neighs/atom = 54.5585 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.063717770334, Press = 0.633132404863947 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7803.8605 -7803.8605 -7975.7454 -7975.7454 332.52291 332.52291 124807.06 124807.06 461.40342 461.40342 18000 -7807.8235 -7807.8235 -7977.1855 -7977.1855 327.64215 327.64215 124903.12 124903.12 -77.995469 -77.995469 Loop time of 48.6317 on 1 procs for 1000 steps with 4000 atoms Performance: 1.777 ns/day, 13.509 hours/ns, 20.563 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.446 | 48.446 | 48.446 | 0.0 | 99.62 Neigh | 0.035099 | 0.035099 | 0.035099 | 0.0 | 0.07 Comm | 0.01914 | 0.01914 | 0.01914 | 0.0 | 0.04 Output | 5.1647e-05 | 5.1647e-05 | 5.1647e-05 | 0.0 | 0.00 Modify | 0.12153 | 0.12153 | 0.12153 | 0.0 | 0.25 Other | | 0.009853 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218404 ave 218404 max 218404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218404 Ave neighs/atom = 54.601 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.00082837335, Press = 1.24615086434484 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7807.8235 -7807.8235 -7977.1855 -7977.1855 327.64215 327.64215 124903.12 124903.12 -77.995469 -77.995469 19000 -7801.7815 -7801.7815 -7977.5816 -7977.5816 340.09715 340.09715 124818.29 124818.29 249.81852 249.81852 Loop time of 48.6112 on 1 procs for 1000 steps with 4000 atoms Performance: 1.777 ns/day, 13.503 hours/ns, 20.571 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.425 | 48.425 | 48.425 | 0.0 | 99.62 Neigh | 0.03538 | 0.03538 | 0.03538 | 0.0 | 0.07 Comm | 0.018939 | 0.018939 | 0.018939 | 0.0 | 0.04 Output | 5.291e-05 | 5.291e-05 | 5.291e-05 | 0.0 | 0.00 Modify | 0.12153 | 0.12153 | 0.12153 | 0.0 | 0.25 Other | | 0.009823 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218550 ave 218550 max 218550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218550 Ave neighs/atom = 54.6375 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.067904944835, Press = 0.317628637983968 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7801.7815 -7801.7815 -7977.5816 -7977.5816 340.09715 340.09715 124818.29 124818.29 249.81852 249.81852 20000 -7799.5866 -7799.5866 -7973.9779 -7973.9779 337.37179 337.37179 125091.78 125091.78 -503.56161 -503.56161 Loop time of 48.7083 on 1 procs for 1000 steps with 4000 atoms Performance: 1.774 ns/day, 13.530 hours/ns, 20.530 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.522 | 48.522 | 48.522 | 0.0 | 99.62 Neigh | 0.035427 | 0.035427 | 0.035427 | 0.0 | 0.07 Comm | 0.018997 | 0.018997 | 0.018997 | 0.0 | 0.04 Output | 5.298e-05 | 5.298e-05 | 5.298e-05 | 0.0 | 0.00 Modify | 0.12167 | 0.12167 | 0.12167 | 0.0 | 0.25 Other | | 0.009788 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4850 ave 4850 max 4850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218382 ave 218382 max 218382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218382 Ave neighs/atom = 54.5955 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.122393365886, Press = -0.437101982489587 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7799.5866 -7799.5866 -7973.9779 -7973.9779 337.37179 337.37179 125091.78 125091.78 -503.56161 -503.56161 21000 -7796.6632 -7796.6632 -7972.4352 -7972.4352 340.04285 340.04285 125182.37 125182.37 -709.47444 -709.47444 Loop time of 48.6809 on 1 procs for 1000 steps with 4000 atoms Performance: 1.775 ns/day, 13.522 hours/ns, 20.542 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.494 | 48.494 | 48.494 | 0.0 | 99.62 Neigh | 0.035524 | 0.035524 | 0.035524 | 0.0 | 0.07 Comm | 0.019445 | 0.019445 | 0.019445 | 0.0 | 0.04 Output | 4.3752e-05 | 4.3752e-05 | 4.3752e-05 | 0.0 | 0.00 Modify | 0.1217 | 0.1217 | 0.1217 | 0.0 | 0.25 Other | | 0.01054 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758 ave 4758 max 4758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218412 ave 218412 max 218412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218412 Ave neighs/atom = 54.603 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.103341560636, Press = 0.621911471733707 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7796.6632 -7796.6632 -7972.4352 -7972.4352 340.04285 340.04285 125182.37 125182.37 -709.47444 -709.47444 22000 -7801.7058 -7801.7058 -7976.5595 -7976.5595 338.2664 338.2664 125019.16 125019.16 -424.50243 -424.50243 Loop time of 48.4862 on 1 procs for 1000 steps with 4000 atoms Performance: 1.782 ns/day, 13.468 hours/ns, 20.624 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.3 | 48.3 | 48.3 | 0.0 | 99.62 Neigh | 0.035449 | 0.035449 | 0.035449 | 0.0 | 0.07 Comm | 0.018968 | 0.018968 | 0.018968 | 0.0 | 0.04 Output | 4.0616e-05 | 4.0616e-05 | 4.0616e-05 | 0.0 | 0.00 Modify | 0.12157 | 0.12157 | 0.12157 | 0.0 | 0.25 Other | | 0.009889 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218416 ave 218416 max 218416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218416 Ave neighs/atom = 54.604 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.157928750429, Press = 0.538462535216013 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7801.7058 -7801.7058 -7976.5595 -7976.5595 338.2664 338.2664 125019.16 125019.16 -424.50243 -424.50243 23000 -7803.6249 -7803.6249 -7976.3396 -7976.3396 334.12833 334.12833 124930.16 124930.16 -52.519309 -52.519309 Loop time of 48.6634 on 1 procs for 1000 steps with 4000 atoms Performance: 1.775 ns/day, 13.518 hours/ns, 20.549 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.478 | 48.478 | 48.478 | 0.0 | 99.62 Neigh | 0.035115 | 0.035115 | 0.035115 | 0.0 | 0.07 Comm | 0.01905 | 0.01905 | 0.01905 | 0.0 | 0.04 Output | 6.5783e-05 | 6.5783e-05 | 6.5783e-05 | 0.0 | 0.00 Modify | 0.12157 | 0.12157 | 0.12157 | 0.0 | 0.25 Other | | 0.009808 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218376 ave 218376 max 218376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218376 Ave neighs/atom = 54.594 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.119000421161, Press = 0.451482815042388 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7803.6249 -7803.6249 -7976.3396 -7976.3396 334.12833 334.12833 124930.16 124930.16 -52.519309 -52.519309 24000 -7802.5482 -7802.5482 -7974.0607 -7974.0607 331.8026 331.8026 125020.39 125020.39 -271.19196 -271.19196 Loop time of 48.5578 on 1 procs for 1000 steps with 4000 atoms Performance: 1.779 ns/day, 13.488 hours/ns, 20.594 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.373 | 48.373 | 48.373 | 0.0 | 99.62 Neigh | 0.035191 | 0.035191 | 0.035191 | 0.0 | 0.07 Comm | 0.018883 | 0.018883 | 0.018883 | 0.0 | 0.04 Output | 5.7538e-05 | 5.7538e-05 | 5.7538e-05 | 0.0 | 0.00 Modify | 0.12132 | 0.12132 | 0.12132 | 0.0 | 0.25 Other | | 0.009817 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218566 ave 218566 max 218566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218566 Ave neighs/atom = 54.6415 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.117548893902, Press = 0.238844750344124 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7802.5482 -7802.5482 -7974.0607 -7974.0607 331.8026 331.8026 125020.39 125020.39 -271.19196 -271.19196 25000 -7806.2561 -7806.2561 -7979.7824 -7979.7824 335.69843 335.69843 124705.77 124705.77 534.68052 534.68052 Loop time of 48.5214 on 1 procs for 1000 steps with 4000 atoms Performance: 1.781 ns/day, 13.478 hours/ns, 20.609 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.334 | 48.334 | 48.334 | 0.0 | 99.61 Neigh | 0.035199 | 0.035199 | 0.035199 | 0.0 | 0.07 Comm | 0.019568 | 0.019568 | 0.019568 | 0.0 | 0.04 Output | 5.6255e-05 | 5.6255e-05 | 5.6255e-05 | 0.0 | 0.00 Modify | 0.12174 | 0.12174 | 0.12174 | 0.0 | 0.25 Other | | 0.01113 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218438 ave 218438 max 218438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218438 Ave neighs/atom = 54.6095 Neighbor list builds = 4 Dangerous builds = 0 124883.708881384 LAMMPS calculation completed