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 = 3.4921275 3.4921275 3.4921275 Created orthogonal box = (0 0 0) to (34.921275 34.921275 34.921275) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (34.921275 34.921275 34.921275) create_atoms CPU = 0.000 seconds Initial system volume: 42586.3375406113 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_270337113239_006#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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 9 9 9 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13110.457 -13110.457 -13282.666 -13282.666 333.15 333.15 42586.338 42586.338 4319.262 4319.262 1000 -12929.24 -12929.24 -13103.561 -13103.561 337.23555 337.23555 43652.656 43652.656 -1380.2803 -1380.2803 Loop time of 12.8368 on 1 procs for 1000 steps with 4000 atoms Performance: 6.731 ns/day, 3.566 hours/ns, 77.901 timesteps/s, 311.603 katom-step/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.611 | 12.611 | 12.611 | 0.0 | 98.24 Neigh | 0.061075 | 0.061075 | 0.061075 | 0.0 | 0.48 Comm | 0.02995 | 0.02995 | 0.02995 | 0.0 | 0.23 Output | 9.5951e-05 | 9.5951e-05 | 9.5951e-05 | 0.0 | 0.00 Modify | 0.12302 | 0.12302 | 0.12302 | 0.0 | 0.96 Other | | 0.01202 | | | 0.09 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: 780860 ave 780860 max 780860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780860 Ave neighs/atom = 195.215 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 334.750492614077, Press = -88.296791509129 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 9 9 9 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) = 6.242 | 6.242 | 6.242 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12929.24 -12929.24 -13103.561 -13103.561 337.23555 337.23555 43652.656 43652.656 -1380.2803 -1380.2803 2000 -12930.403 -12930.403 -13104.474 -13104.474 336.75296 336.75296 43563.185 43563.185 765.11383 765.11383 Loop time of 16.7369 on 1 procs for 1000 steps with 4000 atoms Performance: 5.162 ns/day, 4.649 hours/ns, 59.748 timesteps/s, 238.993 katom-step/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.464 | 16.464 | 16.464 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054103 | 0.054103 | 0.054103 | 0.0 | 0.32 Output | 4.7349e-05 | 4.7349e-05 | 4.7349e-05 | 0.0 | 0.00 Modify | 0.20478 | 0.20478 | 0.20478 | 0.0 | 1.22 Other | | 0.01353 | | | 0.08 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: 783216 ave 783216 max 783216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783216 Ave neighs/atom = 195.804 Neighbor list builds = 0 Dangerous builds = 0 43588.5713656358 LAMMPS calculation completed d