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 = 5.4270925 5.4270925 5.4270925 Created orthogonal box = (0 0 0) to (54.270925 54.270925 54.270925) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.270925 54.270925 54.270925) create_atoms CPU = 0.001 seconds Initial system volume: 159845.963304675 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_774917820956_001#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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 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) = 4.677 | 4.677 | 4.677 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36716.218 -36716.218 -37040 -37040 313.15 313.15 159845.96 159845.96 2163.5619 2163.5619 1000 -36391.83 -36391.83 -36716.719 -36716.719 314.22029 314.22029 160515.28 160515.28 -44.071625 -44.071625 Loop time of 27.9241 on 1 procs for 1000 steps with 8000 atoms Performance: 3.094 ns/day, 7.757 hours/ns, 35.811 timesteps/s, 286.491 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 | 27.605 | 27.605 | 27.605 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030691 | 0.030691 | 0.030691 | 0.0 | 0.11 Output | 0.00013502 | 0.00013502 | 0.00013502 | 0.0 | 0.00 Modify | 0.26047 | 0.26047 | 0.26047 | 0.0 | 0.93 Other | | 0.02772 | | | 0.10 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: 368000 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.414645042687, Press = -14.0593131537294 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36391.83 -36391.83 -36716.719 -36716.719 314.22029 314.22029 160515.28 160515.28 -44.071625 -44.071625 2000 -36393.388 -36393.388 -36713.646 -36713.646 309.74101 309.74101 160600.87 160600.87 -586.38334 -586.38334 Loop time of 30.0612 on 1 procs for 1000 steps with 8000 atoms Performance: 2.874 ns/day, 8.350 hours/ns, 33.266 timesteps/s, 266.124 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 | 29.746 | 29.746 | 29.746 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029382 | 0.029382 | 0.029382 | 0.0 | 0.10 Output | 7.8858e-05 | 7.8858e-05 | 7.8858e-05 | 0.0 | 0.00 Modify | 0.26024 | 0.26024 | 0.26024 | 0.0 | 0.87 Other | | 0.02521 | | | 0.08 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: 374300 ave 374300 max 374300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374300 Ave neighs/atom = 46.7875 Neighbor list builds = 0 Dangerous builds = 0 160502.806407993 LAMMPS calculation completed