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 = 4.9493557 4.9493557 4.9493557 Created orthogonal box = (0 0 0) to (49.493557 49.493557 49.493557) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (49.493557 49.493557 49.493557) create_atoms CPU = 0.001 seconds Initial system volume: 121240.021422094 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_988703794028_000#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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, 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 -7949.1363 -7949.1363 -8079.9924 -8079.9924 253.15 253.15 121240.02 121240.02 1153.0486 1153.0486 1000 -7823.1265 -7823.1265 -7951.8779 -7951.8779 249.07837 249.07837 124179.88 124179.88 710.38696 710.38696 Loop time of 9.90491 on 1 procs for 1000 steps with 4000 atoms Performance: 8.723 ns/day, 2.751 hours/ns, 100.960 timesteps/s, 403.840 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 | 9.6814 | 9.6814 | 9.6814 | 0.0 | 97.74 Neigh | 0.061859 | 0.061859 | 0.061859 | 0.0 | 0.62 Comm | 0.024596 | 0.024596 | 0.024596 | 0.0 | 0.25 Output | 0.00017109 | 0.00017109 | 0.00017109 | 0.0 | 0.00 Modify | 0.12448 | 0.12448 | 0.12448 | 0.0 | 1.26 Other | | 0.01245 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6426 ave 6426 max 6426 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: 533302 ave 533302 max 533302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533302 Ave neighs/atom = 133.3255 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 251.59098874056, Press = 31.7695340663988 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, 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 -7823.1265 -7823.1265 -7951.8779 -7951.8779 249.07837 249.07837 124179.88 124179.88 710.38696 710.38696 2000 -7807.0828 -7807.0828 -7937.1549 -7937.1549 251.63324 251.63324 124537.35 124537.35 475.59639 475.59639 Loop time of 10.6751 on 1 procs for 1000 steps with 4000 atoms Performance: 8.094 ns/day, 2.965 hours/ns, 93.676 timesteps/s, 374.704 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 | 10.455 | 10.455 | 10.455 | 0.0 | 97.94 Neigh | 0.048341 | 0.048341 | 0.048341 | 0.0 | 0.45 Comm | 0.025053 | 0.025053 | 0.025053 | 0.0 | 0.23 Output | 6.4531e-05 | 6.4531e-05 | 6.4531e-05 | 0.0 | 0.00 Modify | 0.13335 | 0.13335 | 0.13335 | 0.0 | 1.25 Other | | 0.01296 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6246 ave 6246 max 6246 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: 536350 ave 536350 max 536350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536350 Ave neighs/atom = 134.0875 Neighbor list builds = 3 Dangerous builds = 0 124597.015866944 LAMMPS calculation completed