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 = 4.5254834 4.5254834 4.5254834 Created orthogonal box = (0 0 0) to (45.254834 45.254834 45.254834) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (45.254834 45.254834 45.254834) create_atoms CPU = 0.001 seconds Initial system volume: 92681.9000258757 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_611309973581_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 = 9 ghost atom cutoff = 9 binsize = 4.5, 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 -6058.8057 -6058.8057 -6200 -6200 273.15 273.15 92681.9 92681.9 1627.1997 1627.1997 1000 -5925.8552 -5925.8552 -6064.6728 -6064.6728 268.55193 268.55193 94632.421 94632.421 177.26763 177.26763 Loop time of 128.64 on 1 procs for 1000 steps with 4000 atoms Performance: 0.672 ns/day, 35.733 hours/ns, 7.774 timesteps/s, 31.094 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 | 128.31 | 128.31 | 128.31 | 0.0 | 99.74 Neigh | 0.1495 | 0.1495 | 0.1495 | 0.0 | 0.12 Comm | 0.032023 | 0.032023 | 0.032023 | 0.0 | 0.02 Output | 0.00010722 | 0.00010722 | 0.00010722 | 0.0 | 0.00 Modify | 0.13535 | 0.13535 | 0.13535 | 0.0 | 0.11 Other | | 0.0174 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6470 ave 6470 max 6470 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: 540786 ave 540786 max 540786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540786 Ave neighs/atom = 135.1965 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 272.211005847693, Press = 33.9870875929362 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 = 9 ghost atom cutoff = 9 binsize = 4.5, 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) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -5925.8552 -5925.8552 -6064.6728 -6064.6728 268.55193 268.55193 94632.421 94632.421 177.26763 177.26763 2000 -5924.2527 -5924.2527 -6066.859 -6066.859 275.88159 275.88159 94846.461 94846.461 -347.86669 -347.86669 Loop time of 115.248 on 1 procs for 1000 steps with 4000 atoms Performance: 0.750 ns/day, 32.013 hours/ns, 8.677 timesteps/s, 34.708 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 | 114.99 | 114.99 | 114.99 | 0.0 | 99.77 Neigh | 0.11265 | 0.11265 | 0.11265 | 0.0 | 0.10 Comm | 0.023508 | 0.023508 | 0.023508 | 0.0 | 0.02 Output | 6.3048e-05 | 6.3048e-05 | 6.3048e-05 | 0.0 | 0.00 Modify | 0.11338 | 0.11338 | 0.11338 | 0.0 | 0.10 Other | | 0.01045 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6515 ave 6515 max 6515 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: 541312 ave 541312 max 541312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541312 Ave neighs/atom = 135.328 Neighbor list builds = 8 Dangerous builds = 0 94740.1427427289 LAMMPS calculation completed d ed