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 = 4.0499858 4.0499858 4.0499858 Created orthogonal box = (0 0 0) to (40.499858 40.499858 40.499858) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.499858 40.499858 40.499858) create_atoms CPU = 0.001 seconds Initial system volume: 66429.4275360972 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_022920256108_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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 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) = 4.143 | 4.143 | 4.143 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13240.336 -13240.336 -13412.545 -13412.545 333.15 333.15 66429.428 66429.428 2768.933 2768.933 1000 -13065.105 -13065.105 -13232.936 -13232.936 324.67964 324.67964 67378.197 67378.197 1464.0563 1464.0563 Loop time of 50.1731 on 1 procs for 1000 steps with 4000 atoms Performance: 1.722 ns/day, 13.937 hours/ns, 19.931 timesteps/s, 79.724 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 | 49.984 | 49.984 | 49.984 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020616 | 0.020616 | 0.020616 | 0.0 | 0.04 Output | 0.00013688 | 0.00013688 | 0.00013688 | 0.0 | 0.00 Modify | 0.15165 | 0.15165 | 0.15165 | 0.0 | 0.30 Other | | 0.01707 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 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: 216000 ave 216000 max 216000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216000 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.461445505114, Press = 63.0388786723067 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 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) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13065.105 -13065.105 -13232.936 -13232.936 324.67964 324.67964 67378.197 67378.197 1464.0563 1464.0563 2000 -13057.165 -13057.165 -13229.199 -13229.199 332.81154 332.81154 67535.234 67535.234 106.50444 106.50444 Loop time of 51.0729 on 1 procs for 1000 steps with 4000 atoms Performance: 1.692 ns/day, 14.187 hours/ns, 19.580 timesteps/s, 78.319 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 | 50.887 | 50.887 | 50.887 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02046 | 0.02046 | 0.02046 | 0.0 | 0.04 Output | 7.989e-05 | 7.989e-05 | 7.989e-05 | 0.0 | 0.00 Modify | 0.14889 | 0.14889 | 0.14889 | 0.0 | 0.29 Other | | 0.01606 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4185 ave 4185 max 4185 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: 214312 ave 214312 max 214312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214312 Ave neighs/atom = 53.578 Neighbor list builds = 0 Dangerous builds = 0 67533.4001322524 LAMMPS calculation completed