LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.9200812 3.9200812 3.9200812 Created orthogonal box = (0 0 0) to (39.200812 39.200812 39.200812) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (39.200812 39.200812 39.200812) create_atoms CPU = 0.001 seconds Initial system volume: 60240.0308381353 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 Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_601539325066_000#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 = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22907.779 -22907.779 -23079.988 -23079.988 333.15 333.15 60240.031 60240.031 3053.6533 3053.6533 1000 -22726.144 -22726.144 -22899.241 -22899.241 334.86908 334.86908 60956.059 60956.059 1554.7193 1554.7193 Loop time of 11.2417 on 1 procs for 1000 steps with 4000 atoms Performance: 7.686 ns/day, 3.123 hours/ns, 88.954 timesteps/s, 355.817 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.054 | 11.054 | 11.054 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033166 | 0.033166 | 0.033166 | 0.0 | 0.30 Output | 0.00011591 | 0.00011591 | 0.00011591 | 0.0 | 0.00 Modify | 0.13887 | 0.13887 | 0.13887 | 0.0 | 1.24 Other | | 0.01591 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.756096686623, Press = -5.83508056690538 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22726.144 -22726.144 -22899.241 -22899.241 334.86908 334.86908 60956.059 60956.059 1554.7193 1554.7193 2000 -22705.843 -22705.843 -22878.847 -22878.847 334.68768 334.68768 61071.975 61071.975 -95.884411 -95.884411 Loop time of 12.5704 on 1 procs for 1000 steps with 4000 atoms Performance: 6.873 ns/day, 3.492 hours/ns, 79.552 timesteps/s, 318.207 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.357 | 12.357 | 12.357 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036148 | 0.036148 | 0.036148 | 0.0 | 0.29 Output | 7.8537e-05 | 7.8537e-05 | 7.8537e-05 | 0.0 | 0.00 Modify | 0.1563 | 0.1563 | 0.1563 | 0.0 | 1.24 Other | | 0.02044 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578498 ave 578498 max 578498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578498 Ave neighs/atom = 144.6245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.545423963706, Press = -5.13618504863555 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22705.843 -22705.843 -22878.847 -22878.847 334.68768 334.68768 61071.975 61071.975 -95.884411 -95.884411 3000 -22701.216 -22701.216 -22872.079 -22872.079 330.54558 330.54558 61100.918 61100.918 -594.49851 -594.49851 Loop time of 12.6567 on 1 procs for 1000 steps with 4000 atoms Performance: 6.826 ns/day, 3.516 hours/ns, 79.010 timesteps/s, 316.038 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.442 | 12.442 | 12.442 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03595 | 0.03595 | 0.03595 | 0.0 | 0.28 Output | 6.6836e-05 | 6.6836e-05 | 6.6836e-05 | 0.0 | 0.00 Modify | 0.15769 | 0.15769 | 0.15769 | 0.0 | 1.25 Other | | 0.0206 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 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: 579066 ave 579066 max 579066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579066 Ave neighs/atom = 144.7665 Neighbor list builds = 0 Dangerous builds = 0 61005.9734636393 LAMMPS calculation completed 492687 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22721.873 -22721.873 -22885.713 -22885.713 316.95979 316.95979 60936.52 60936.52 3983.4566 3983.4566 4000 -22741.223 -22741.223 -22903.775 -22903.775 314.46677 314.46677 60900.492 60900.492 2224.8583 2224.8583 Loop time of 12.2757 on 1 procs for 1000 steps with 4000 atoms Performance: 7.038 ns/day, 3.410 hours/ns, 81.462 timesteps/s, 325.848 katom-step/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 | 12.092 | 12.092 | 12.092 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032512 | 0.032512 | 0.032512 | 0.0 | 0.26 Output | 7.2476e-05 | 7.2476e-05 | 7.2476e-05 | 0.0 | 0.00 Modify | 0.13746 | 0.13746 | 0.13746 | 0.0 | 1.12 Other | | 0.01331 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 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: 579360 ave 579360 max 579360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579360 Ave neighs/atom = 144.84 Neighbor list builds = 0 Dangerous builds = 0 60953.5763906559 LAMMPS calculation completed