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_870117231765_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 -7823.1255 -7823.1255 -7951.8779 -7951.8779 249.08031 249.08031 124179.88 124179.88 710.36962 710.36962 Loop time of 11.4625 on 1 procs for 1000 steps with 4000 atoms Performance: 7.538 ns/day, 3.184 hours/ns, 87.241 timesteps/s, 348.964 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.235 | 11.235 | 11.235 | 0.0 | 98.01 Neigh | 0.063574 | 0.063574 | 0.063574 | 0.0 | 0.55 Comm | 0.025559 | 0.025559 | 0.025559 | 0.0 | 0.22 Output | 0.00011915 | 0.00011915 | 0.00011915 | 0.0 | 0.00 Modify | 0.12612 | 0.12612 | 0.12612 | 0.0 | 1.10 Other | | 0.01223 | | | 0.11 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 = 251.591033557738, Press = 31.7689542706858 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 -7823.1255 -7823.1255 -7951.8779 -7951.8779 249.08031 249.08031 124179.88 124179.88 710.36962 710.36962 2000 -7807.1 -7807.1 -7937.1613 -7937.1613 251.61231 251.61231 124537.33 124537.33 475.13247 475.13247 Loop time of 11.6265 on 1 procs for 1000 steps with 4000 atoms Performance: 7.431 ns/day, 3.230 hours/ns, 86.011 timesteps/s, 344.043 katom-step/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.419 | 11.419 | 11.419 | 0.0 | 98.22 Neigh | 0.04614 | 0.04614 | 0.04614 | 0.0 | 0.40 Comm | 0.024575 | 0.024575 | 0.024575 | 0.0 | 0.21 Output | 4.2559e-05 | 4.2559e-05 | 4.2559e-05 | 0.0 | 0.00 Modify | 0.12522 | 0.12522 | 0.12522 | 0.0 | 1.08 Other | | 0.01115 | | | 0.10 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: 536352 ave 536352 max 536352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536352 Ave neighs/atom = 134.088 Neighbor list builds = 3 Dangerous builds = 0 124597.003953367 LAMMPS calculation completed