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 = 3.9200809 3.9200809 3.9200809 Created orthogonal box = (0 0 0) to (39.200809 39.200809 39.200809) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (39.200809 39.200809 39.200809) create_atoms CPU = 0.001 seconds Initial system volume: 60240.0168928467 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_102190350384_005#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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, 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 -22918.119 -22918.119 -23079.989 -23079.989 313.15 313.15 60240.017 60240.017 2902.4334 2902.4334 1000 -22747.405 -22747.405 -22909.595 -22909.595 313.76708 313.76708 60908.644 60908.644 1674.3801 1674.3801 Loop time of 11.2204 on 1 procs for 1000 steps with 4000 atoms Performance: 7.700 ns/day, 3.117 hours/ns, 89.124 timesteps/s, 356.495 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 | 11.041 | 11.041 | 11.041 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03237 | 0.03237 | 0.03237 | 0.0 | 0.29 Output | 8.8967e-05 | 8.8967e-05 | 8.8967e-05 | 0.0 | 0.00 Modify | 0.13331 | 0.13331 | 0.13331 | 0.0 | 1.19 Other | | 0.01406 | | | 0.13 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 = 314.119337797253, Press = 87.759853358737 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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, 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 -22747.405 -22747.405 -22909.595 -22909.595 313.76708 313.76708 60908.644 60908.644 1674.3801 1674.3801 2000 -22729.099 -22729.099 -22891.262 -22891.262 313.71617 313.71617 60968.717 60968.717 2142.2781 2142.2781 Loop time of 12.5161 on 1 procs for 1000 steps with 4000 atoms Performance: 6.903 ns/day, 3.477 hours/ns, 79.897 timesteps/s, 319.587 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 | 12.314 | 12.314 | 12.314 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035623 | 0.035623 | 0.035623 | 0.0 | 0.28 Output | 7.7967e-05 | 7.7967e-05 | 7.7967e-05 | 0.0 | 0.00 Modify | 0.14828 | 0.14828 | 0.14828 | 0.0 | 1.18 Other | | 0.01781 | | | 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: 577926 ave 577926 max 577926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577926 Ave neighs/atom = 144.4815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.165666792807, Press = 9.50962874068152 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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, 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 -22729.099 -22729.099 -22891.262 -22891.262 313.71617 313.71617 60968.717 60968.717 2142.2781 2142.2781 3000 -22727.298 -22727.298 -22885.107 -22885.107 305.29158 305.29158 60931.418 60931.418 4159.2161 4159.2161 Loop time of 12.6138 on 1 procs for 1000 steps with 4000 atoms Performance: 6.850 ns/day, 3.504 hours/ns, 79.278 timesteps/s, 317.113 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 | 12.408 | 12.408 | 12.408 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036208 | 0.036208 | 0.036208 | 0.0 | 0.29 Output | 5.9722e-05 | 5.9722e-05 | 5.9722e-05 | 0.0 | 0.00 Modify | 0.15042 | 0.15042 | 0.15042 | 0.0 | 1.19 Other | | 0.01874 | | | 0.15 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: 579168 ave 579168 max 579168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579168 Ave neighs/atom = 144.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.197017616525, Press = 7.55063396333348 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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, 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 -22727.298 -22727.298 -22885.107 -22885.107 305.29158 305.29158 60931.418 60931.418 4159.2161 4159.2161 4000 -22740.403 -22740.403 -22904.261 -22904.261 316.99367 316.99367 60901.556 60901.556 2144.3379 2144.3379 Loop time of 12.2598 on 1 procs for 1000 steps with 4000 atoms Performance: 7.047 ns/day, 3.406 hours/ns, 81.567 timesteps/s, 326.269 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 | 12.074 | 12.074 | 12.074 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033033 | 0.033033 | 0.033033 | 0.0 | 0.27 Output | 4.7619e-05 | 4.7619e-05 | 4.7619e-05 | 0.0 | 0.00 Modify | 0.13826 | 0.13826 | 0.13826 | 0.0 | 1.13 Other | | 0.01404 | | | 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: 579440 ave 579440 max 579440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579440 Ave neighs/atom = 144.86 Neighbor list builds = 0 Dangerous builds = 0 60953.3611700167 LAMMPS calculation completed