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 = 5.6168671 5.6168671 5.6168671 Created orthogonal box = (0 0 0) to (56.168671 56.168671 56.168671) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (56.168671 56.168671 56.168671) create_atoms CPU = 0.001 seconds Initial system volume: 177207.636468567 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_887105884651_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 = 13.1448 ghost atom cutoff = 13.1448 binsize = 6.5724, bins = 9 9 9 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6676.526 -6676.526 -6838.3968 -6838.3968 313.15 313.15 177207.64 177207.64 975.67059 975.67059 1000 -6508.2901 -6508.2901 -6674.0149 -6674.0149 320.60591 320.60591 180631.83 180631.83 210.82537 210.82537 Loop time of 16.0928 on 1 procs for 1000 steps with 4000 atoms Performance: 5.369 ns/day, 4.470 hours/ns, 62.139 timesteps/s, 248.558 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 | 15.665 | 15.665 | 15.665 | 0.0 | 97.34 Neigh | 0.24272 | 0.24272 | 0.24272 | 0.0 | 1.51 Comm | 0.03491 | 0.03491 | 0.03491 | 0.0 | 0.22 Output | 9.6832e-05 | 9.6832e-05 | 9.6832e-05 | 0.0 | 0.00 Modify | 0.13554 | 0.13554 | 0.13554 | 0.0 | 0.84 Other | | 0.01507 | | | 0.09 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: 825800 ave 825800 max 825800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825800 Ave neighs/atom = 206.45 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 312.604601330562, Press = 19.344282244668 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 = 13.1448 ghost atom cutoff = 13.1448 binsize = 6.5724, bins = 9 9 9 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6508.2901 -6508.2901 -6674.0149 -6674.0149 320.60591 320.60591 180631.83 180631.83 210.82537 210.82537 2000 -6512.7393 -6512.7393 -6674.5215 -6674.5215 312.97861 312.97861 180889.18 180889.18 -29.100695 -29.100695 Loop time of 15.502 on 1 procs for 1000 steps with 4000 atoms Performance: 5.573 ns/day, 4.306 hours/ns, 64.508 timesteps/s, 258.032 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 | 15.107 | 15.107 | 15.107 | 0.0 | 97.45 Neigh | 0.20892 | 0.20892 | 0.20892 | 0.0 | 1.35 Comm | 0.032838 | 0.032838 | 0.032838 | 0.0 | 0.21 Output | 6.5744e-05 | 6.5744e-05 | 6.5744e-05 | 0.0 | 0.00 Modify | 0.13892 | 0.13892 | 0.13892 | 0.0 | 0.90 Other | | 0.01409 | | | 0.09 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: 827828 ave 827828 max 827828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827828 Ave neighs/atom = 206.957 Neighbor list builds = 9 Dangerous builds = 0 180914.606280682 LAMMPS calculation completed ed