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 = 4.049999 4.049999 4.049999 Created orthogonal box = (0 0 0) to (40.49999 40.49999 40.49999) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.49999 40.49999 40.49999) create_atoms CPU = 0.001 seconds Initial system volume: 66430.0760923112 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_093637366498_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 = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13278.129 -13278.129 -13440 -13440 313.15 313.15 66430.076 66430.076 2602.7061 2602.7061 1000 -13114.988 -13114.988 -13276.427 -13276.427 312.31438 312.31438 67604.664 67604.664 329.85503 329.85503 Loop time of 95.9596 on 1 procs for 1000 steps with 4000 atoms Performance: 0.900 ns/day, 26.655 hours/ns, 10.421 timesteps/s, 41.684 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.79 | 95.79 | 95.79 | 0.0 | 99.82 Neigh | 0.014534 | 0.014534 | 0.014534 | 0.0 | 0.02 Comm | 0.022427 | 0.022427 | 0.022427 | 0.0 | 0.02 Output | 0.00020922 | 0.00020922 | 0.00020922 | 0.0 | 0.00 Modify | 0.12096 | 0.12096 | 0.12096 | 0.0 | 0.13 Other | | 0.01178 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6022 ave 6022 max 6022 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: 538342 ave 538342 max 538342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538342 Ave neighs/atom = 134.5855 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 312.824407241669, Press = -37.8864662470683 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 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 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) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13114.988 -13114.988 -13276.427 -13276.427 312.31438 312.31438 67604.664 67604.664 329.85503 329.85503 2000 -13107.669 -13107.669 -13268.408 -13268.408 310.95981 310.95981 67687.001 67687.001 -180.4126 -180.4126 Loop time of 115.322 on 1 procs for 1000 steps with 4000 atoms Performance: 0.749 ns/day, 32.034 hours/ns, 8.671 timesteps/s, 34.685 katom-step/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 | 115.17 | 115.17 | 115.17 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021075 | 0.021075 | 0.021075 | 0.0 | 0.02 Output | 7.6103e-05 | 7.6103e-05 | 7.6103e-05 | 0.0 | 0.00 Modify | 0.11904 | 0.11904 | 0.11904 | 0.0 | 0.10 Other | | 0.01035 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6001 ave 6001 max 6001 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: 538572 ave 538572 max 538572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538572 Ave neighs/atom = 134.643 Neighbor list builds = 0 Dangerous builds = 0 67646.1378905678 LAMMPS calculation completed