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 = 5.4643528 5.4643528 5.4643528 Created orthogonal box = (0 0 0) to (54.643528 54.643528 54.643528) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.643528 54.643528 54.643528) create_atoms CPU = 0.001 seconds Initial system volume: 163160.93809183 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_721469752060_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, 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) = 5.44 | 5.44 | 5.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -43096.554 -43096.554 -43399.657 -43399.657 293.15 293.15 163160.94 163160.94 1984.2163 1984.2163 1000 -42772.897 -42772.897 -43079.952 -43079.952 296.97249 296.97249 163772.24 163772.24 460.27762 460.27762 Loop time of 2730.91 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 758.586 hours/ns, 0.366 timesteps/s, 2.929 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2730.6 | 2730.6 | 2730.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03066 | 0.03066 | 0.03066 | 0.0 | 0.00 Output | 9.1172e-05 | 9.1172e-05 | 9.1172e-05 | 0.0 | 0.00 Modify | 0.25328 | 0.25328 | 0.25328 | 0.0 | 0.01 Other | | 0.03024 | | | 0.00 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.947774002673, Press = -11.6186026944784 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, 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) = 5.446 | 5.446 | 5.446 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -42772.897 -42772.897 -43079.952 -43079.952 296.97249 296.97249 163772.24 163772.24 460.27762 460.27762 2000 -42784.518 -42784.518 -43080.958 -43080.958 286.70572 286.70572 163822.65 163822.65 137.89265 137.89265 Loop time of 2728.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 758.048 hours/ns, 0.366 timesteps/s, 2.932 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2728.6 | 2728.6 | 2728.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032731 | 0.032731 | 0.032731 | 0.0 | 0.00 Output | 7.7255e-05 | 7.7255e-05 | 7.7255e-05 | 0.0 | 0.00 Modify | 0.26598 | 0.26598 | 0.26598 | 0.0 | 0.01 Other | | 0.02942 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7243 ave 7243 max 7243 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: 527556 ave 527556 max 527556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527556 Ave neighs/atom = 65.9445 Neighbor list builds = 0 Dangerous builds = 0 163843.946819745 LAMMPS calculation completed