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 = 4.0500001 4.0500001 4.0500001 Created orthogonal box = (0 0 0) to (40.500001 40.500001 40.500001) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.500001 40.500001 40.500001) create_atoms CPU = 0.001 seconds Initial system volume: 66430.1321858394 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_678952612413_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 = 8.499539 ghost atom cutoff = 8.499539 binsize = 4.2497695, bins = 10 10 10 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13309.144 -13309.144 -13440 -13440 253.15 253.15 66430.132 66430.132 2104.0317 2104.0317 1000 -13180.68 -13180.68 -13312.85 -13312.85 255.69085 255.69085 66925.754 66925.754 1286.3944 1286.3944 Loop time of 10.0823 on 1 procs for 1000 steps with 4000 atoms Performance: 8.569 ns/day, 2.801 hours/ns, 99.183 timesteps/s, 396.734 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 | 9.903 | 9.903 | 9.903 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030492 | 0.030492 | 0.030492 | 0.0 | 0.30 Output | 8.1092e-05 | 8.1092e-05 | 8.1092e-05 | 0.0 | 0.00 Modify | 0.13435 | 0.13435 | 0.13435 | 0.0 | 1.33 Other | | 0.01444 | | | 0.14 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.371958833634, Press = 23.8470240211009 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 = 8.499539 ghost atom cutoff = 8.499539 binsize = 4.2497695, bins = 10 10 10 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13180.68 -13180.68 -13312.85 -13312.85 255.69085 255.69085 66925.754 66925.754 1286.3944 1286.3944 2000 -13178.505 -13178.505 -13309.559 -13309.559 253.53214 253.53214 67015.117 67015.117 215.5112 215.5112 Loop time of 11.2726 on 1 procs for 1000 steps with 4000 atoms Performance: 7.665 ns/day, 3.131 hours/ns, 88.711 timesteps/s, 354.843 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.089 | 11.089 | 11.089 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031935 | 0.031935 | 0.031935 | 0.0 | 0.28 Output | 5.9281e-05 | 5.9281e-05 | 5.9281e-05 | 0.0 | 0.00 Modify | 0.1361 | 0.1361 | 0.1361 | 0.0 | 1.21 Other | | 0.01564 | | | 0.14 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: 586608 ave 586608 max 586608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586608 Ave neighs/atom = 146.652 Neighbor list builds = 0 Dangerous builds = 0 67031.7298165586 LAMMPS calculation completed