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 = 5.1779761 5.1779761 5.1779761 Created orthogonal box = (0 0 0) to (51.779761 51.779761 51.779761) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (51.779761 51.779761 51.779761) create_atoms CPU = 0.001 seconds Initial system volume: 138828.975097663 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_475612090600_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 = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 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) = 4.307 | 4.307 | 4.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -28366.555 -28366.555 -28711.016 -28711.016 333.15 333.15 138828.98 138828.98 2650.207 2650.207 1000 -28020.082 -28020.082 -28357.673 -28357.673 326.50508 326.50508 139479.4 139479.4 789.1606 789.1606 Loop time of 11.7836 on 1 procs for 1000 steps with 8000 atoms Performance: 7.332 ns/day, 3.273 hours/ns, 84.864 timesteps/s, 678.911 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 | 11.453 | 11.453 | 11.453 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029882 | 0.029882 | 0.029882 | 0.0 | 0.25 Output | 0.00013952 | 0.00013952 | 0.00013952 | 0.0 | 0.00 Modify | 0.27405 | 0.27405 | 0.27405 | 0.0 | 2.33 Other | | 0.0268 | | | 0.23 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.710726255482, Press = 24.6350861044187 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 = 5.595518 ghost atom cutoff = 5.595518 binsize = 2.797759, bins = 19 19 19 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) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -28020.082 -28020.082 -28357.673 -28357.673 326.50508 326.50508 139479.4 139479.4 789.1606 789.1606 2000 -28021.406 -28021.406 -28369.247 -28369.247 336.41826 336.41826 139621.37 139621.37 -51.981965 -51.981965 Loop time of 11.8082 on 1 procs for 1000 steps with 8000 atoms Performance: 7.317 ns/day, 3.280 hours/ns, 84.687 timesteps/s, 677.496 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 | 11.486 | 11.486 | 11.486 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027972 | 0.027972 | 0.027972 | 0.0 | 0.24 Output | 8.0511e-05 | 8.0511e-05 | 8.0511e-05 | 0.0 | 0.00 Modify | 0.2716 | 0.2716 | 0.2716 | 0.0 | 2.30 Other | | 0.02215 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 296600 ave 296600 max 296600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296600 Ave neighs/atom = 37.075 Neighbor list builds = 0 Dangerous builds = 0 139603.543024802 LAMMPS calculation completed d