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 = 5.7750438 5.7750438 5.7750438 Created orthogonal box = (0 0 0) to (57.750438 57.750438 57.750438) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (57.750438 57.750438 57.750438) create_atoms CPU = 0.001 seconds Initial system volume: 192604.238745885 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_766484508139_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 = 6.9 ghost atom cutoff = 6.9 binsize = 3.45, 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 -35682.839 -35682.839 -35944.584 -35944.584 253.15 253.15 192604.24 192604.24 1451.5545 1451.5545 1000 -35401.614 -35401.614 -35665.155 -35665.155 254.88704 254.88704 194529.36 194529.36 -243.92759 -243.92759 Loop time of 906.795 on 1 procs for 1000 steps with 8000 atoms Performance: 0.095 ns/day, 251.888 hours/ns, 1.103 timesteps/s, 8.822 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 906.49 | 906.49 | 906.49 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030477 | 0.030477 | 0.030477 | 0.0 | 0.00 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.00 Modify | 0.24718 | 0.24718 | 0.24718 | 0.0 | 0.03 Other | | 0.03071 | | | 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: 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 = 253.375402091594, Press = 8.17015342442438 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 = 6.9 ghost atom cutoff = 6.9 binsize = 3.45, 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 -35401.614 -35401.614 -35665.155 -35665.155 254.88704 254.88704 194529.36 194529.36 -243.92759 -243.92759 2000 -35405.129 -35405.129 -35666.687 -35666.687 252.9695 252.9695 194529.33 194529.33 -310.66954 -310.66954 Loop time of 948.463 on 1 procs for 1000 steps with 8000 atoms Performance: 0.091 ns/day, 263.462 hours/ns, 1.054 timesteps/s, 8.435 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 948.12 | 948.12 | 948.12 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03381 | 0.03381 | 0.03381 | 0.0 | 0.00 Output | 7.2606e-05 | 7.2606e-05 | 7.2606e-05 | 0.0 | 0.00 Modify | 0.27453 | 0.27453 | 0.27453 | 0.0 | 0.03 Other | | 0.03414 | | | 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: 373562 ave 373562 max 373562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373562 Ave neighs/atom = 46.69525 Neighbor list builds = 0 Dangerous builds = 0 194449.842263332 LAMMPS calculation completed ted