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 = 5.4312308 5.4312308 5.4312308 Created orthogonal box = (0 0 0) to (54.312308 54.312308 54.312308) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.312308 54.312308 54.312308) create_atoms CPU = 0.001 seconds Initial system volume: 160211.897623003 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_245095684871_004#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 = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36698.836 -36698.836 -37043.297 -37043.297 333.15 333.15 160211.9 160211.9 2296.4868 2296.4868 1000 -36351.471 -36351.471 -36689.773 -36689.773 327.19334 327.19334 159507.59 159507.59 127.63548 127.63548 Loop time of 22.0718 on 1 procs for 1000 steps with 8000 atoms Performance: 3.915 ns/day, 6.131 hours/ns, 45.307 timesteps/s, 362.454 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 | 21.77 | 21.77 | 21.77 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022816 | 0.022816 | 0.022816 | 0.0 | 0.10 Output | 0.00017478 | 0.00017478 | 0.00017478 | 0.0 | 0.00 Modify | 0.25397 | 0.25397 | 0.25397 | 0.0 | 1.15 Other | | 0.02465 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.311769203959, Press = -8.61580130730368 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 = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36351.471 -36351.471 -36689.773 -36689.773 327.19334 327.19334 159507.59 159507.59 127.63548 127.63548 2000 -36360.272 -36360.272 -36706.894 -36706.894 335.24058 335.24058 159668.47 159668.47 -66.055809 -66.055809 Loop time of 25.9907 on 1 procs for 1000 steps with 8000 atoms Performance: 3.324 ns/day, 7.220 hours/ns, 38.475 timesteps/s, 307.803 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 | 25.546 | 25.546 | 25.546 | 0.0 | 98.29 Neigh | 0.13981 | 0.13981 | 0.13981 | 0.0 | 0.54 Comm | 0.024587 | 0.024587 | 0.024587 | 0.0 | 0.09 Output | 8.2895e-05 | 8.2895e-05 | 8.2895e-05 | 0.0 | 0.00 Modify | 0.25711 | 0.25711 | 0.25711 | 0.0 | 0.99 Other | | 0.02322 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5120 ave 5120 max 5120 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: 227890 ave 227890 max 227890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227890 Ave neighs/atom = 28.48625 Neighbor list builds = 7 Dangerous builds = 0 159537.195126205 LAMMPS calculation completed d