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 = 5.3866781 5.3866781 5.3866781 Created orthogonal box = (0 0 0) to (53.866781 53.866781 53.866781) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (53.866781 53.866781 53.866781) create_atoms CPU = 0.001 seconds Initial system volume: 156301.472854628 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_517338295712_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 = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 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) = 4.307 | 4.307 | 4.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -23601.459 -23601.459 -23945.92 -23945.92 333.15 333.15 156301.47 156301.47 2353.9504 2353.9504 1000 -23254.843 -23254.843 -23591.918 -23591.918 326.00703 326.00703 157326.08 157326.08 1.3909539 1.3909539 Loop time of 12.5472 on 1 procs for 1000 steps with 8000 atoms Performance: 6.886 ns/day, 3.485 hours/ns, 79.699 timesteps/s, 637.592 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 | 12.219 | 12.219 | 12.219 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029532 | 0.029532 | 0.029532 | 0.0 | 0.24 Output | 0.00016808 | 0.00016808 | 0.00016808 | 0.0 | 0.00 Modify | 0.27386 | 0.27386 | 0.27386 | 0.0 | 2.18 Other | | 0.02495 | | | 0.20 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 330.145324248037, Press = 22.0064253245612 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 = 5.7404383 ghost atom cutoff = 5.7404383 binsize = 2.8702192, bins = 19 19 19 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -23254.843 -23254.843 -23591.918 -23591.918 326.00703 326.00703 157326.08 157326.08 1.3909539 1.3909539 2000 -23263.209 -23263.209 -23598.613 -23598.613 324.39046 324.39046 157386.11 157386.11 -317.07425 -317.07425 Loop time of 12.3648 on 1 procs for 1000 steps with 8000 atoms Performance: 6.988 ns/day, 3.435 hours/ns, 80.875 timesteps/s, 646.996 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 | 12.035 | 12.035 | 12.035 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029662 | 0.029662 | 0.029662 | 0.0 | 0.24 Output | 7.6654e-05 | 7.6654e-05 | 7.6654e-05 | 0.0 | 0.00 Modify | 0.27386 | 0.27386 | 0.27386 | 0.0 | 2.21 Other | | 0.02576 | | | 0.21 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: 278996 ave 278996 max 278996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278996 Ave neighs/atom = 34.8745 Neighbor list builds = 0 Dangerous builds = 0 157326.925325155 LAMMPS calculation completed d