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 = 3.4871442 3.4871442 3.4871442 Created orthogonal box = (0 0 0) to (34.871442 34.871442 34.871442) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (34.871442 34.871442 34.871442) create_atoms CPU = 0.001 seconds Initial system volume: 42404.2821061725 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_115316750986_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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17682.371 -17682.371 -17813.228 -17813.228 253.15 253.15 42404.282 42404.282 3296.1175 3296.1175 1000 -17547.701 -17547.701 -17680.606 -17680.606 257.11272 257.11272 42861.937 42861.937 -171.2487 -171.2487 Loop time of 25.4163 on 1 procs for 1000 steps with 4000 atoms Performance: 3.399 ns/day, 7.060 hours/ns, 39.345 timesteps/s, 157.379 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.246 | 25.246 | 25.246 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031339 | 0.031339 | 0.031339 | 0.0 | 0.12 Output | 0.00013532 | 0.00013532 | 0.00013532 | 0.0 | 0.00 Modify | 0.12538 | 0.12538 | 0.12538 | 0.0 | 0.49 Other | | 0.01324 | | | 0.05 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.779458690426, Press = -19.4152327281508 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17547.701 -17547.701 -17680.606 -17680.606 257.11272 257.11272 42861.937 42861.937 -171.2487 -171.2487 2000 -17544.679 -17544.679 -17676.129 -17676.129 254.29898 254.29898 42895.258 42895.258 -1064.4339 -1064.4339 Loop time of 25.9943 on 1 procs for 1000 steps with 4000 atoms Performance: 3.324 ns/day, 7.221 hours/ns, 38.470 timesteps/s, 153.880 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 | 25.822 | 25.822 | 25.822 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030527 | 0.030527 | 0.030527 | 0.0 | 0.12 Output | 6.5674e-05 | 6.5674e-05 | 6.5674e-05 | 0.0 | 0.00 Modify | 0.12894 | 0.12894 | 0.12894 | 0.0 | 0.50 Other | | 0.01301 | | | 0.05 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: 703292 ave 703292 max 703292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703292 Ave neighs/atom = 175.823 Neighbor list builds = 0 Dangerous builds = 0 42860.2773372444 LAMMPS calculation completed