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 = 4.0500102 4.0500102 4.0500102 Created orthogonal box = (0 0 0) to (40.500102 40.500102 40.500102) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.500102 40.500102 40.500102) create_atoms CPU = 0.001 seconds Initial system volume: 66430.6278633574 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_120808805541_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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.792205, 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 -13387.799 -13387.799 -13560.008 -13560.008 333.15 333.15 66430.628 66430.628 2768.8948 2768.8948 1000 -13208.645 -13208.645 -13382.013 -13382.013 335.39333 335.39333 67823.287 67823.287 456.55401 456.55401 Loop time of 8.8354 on 1 procs for 1000 steps with 4000 atoms Performance: 9.779 ns/day, 2.454 hours/ns, 113.181 timesteps/s, 452.724 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 | 8.5816 | 8.5816 | 8.5816 | 0.0 | 97.13 Neigh | 0.066951 | 0.066951 | 0.066951 | 0.0 | 0.76 Comm | 0.025453 | 0.025453 | 0.025453 | 0.0 | 0.29 Output | 0.00010257 | 0.00010257 | 0.00010257 | 0.0 | 0.00 Modify | 0.14813 | 0.14813 | 0.14813 | 0.0 | 1.68 Other | | 0.01313 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 415418 ave 415418 max 415418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415418 Ave neighs/atom = 103.8545 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 331.573096226139, Press = -61.273051888304 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.792205, 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13208.645 -13208.645 -13382.013 -13382.013 335.39333 335.39333 67823.287 67823.287 456.55401 456.55401 2000 -13215.422 -13215.422 -13387.731 -13387.731 333.34187 333.34187 67853.339 67853.339 -335.5359 -335.5359 Loop time of 8.28908 on 1 procs for 1000 steps with 4000 atoms Performance: 10.423 ns/day, 2.303 hours/ns, 120.641 timesteps/s, 482.563 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 | 8.1016 | 8.1016 | 8.1016 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023847 | 0.023847 | 0.023847 | 0.0 | 0.29 Output | 0.00012348 | 0.00012348 | 0.00012348 | 0.0 | 0.00 Modify | 0.15042 | 0.15042 | 0.15042 | 0.0 | 1.81 Other | | 0.01306 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 416742 ave 416742 max 416742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416742 Ave neighs/atom = 104.1855 Neighbor list builds = 0 Dangerous builds = 0 67861.413911167 LAMMPS calculation completed d