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 = 3.5162328 3.5162328 3.5162328 Created orthogonal box = (0 0 0) to (35.162328 35.162328 35.162328) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.162328 35.162328 35.162328) create_atoms CPU = 0.000 seconds Initial system volume: 43474.3260430347 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_047308317761_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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 8 8 8 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) = 7.528 | 7.528 | 7.528 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -19333.039 -19333.039 -19505.248 -19505.248 333.15 333.15 43474.326 43474.326 4230.9543 4230.9543 1000 -19152.481 -19152.481 -19324.743 -19324.743 333.25249 333.25249 43951.632 43951.632 -2101.7194 -2101.7194 Loop time of 21.1481 on 1 procs for 1000 steps with 4000 atoms Performance: 4.085 ns/day, 5.874 hours/ns, 47.286 timesteps/s, 189.142 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 | 20.938 | 20.938 | 20.938 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044327 | 0.044327 | 0.044327 | 0.0 | 0.21 Output | 0.00017634 | 0.00017634 | 0.00017634 | 0.0 | 0.00 Modify | 0.14625 | 0.14625 | 0.14625 | 0.0 | 0.69 Other | | 0.01936 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 992000 ave 992000 max 992000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992000 Ave neighs/atom = 248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.144240687338, Press = 5.01148167142521 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 = 8.9 ghost atom cutoff = 8.9 binsize = 4.45, bins = 8 8 8 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) = 7.527 | 7.527 | 7.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -19152.481 -19152.481 -19324.743 -19324.743 333.25249 333.25249 43951.632 43951.632 -2101.7194 -2101.7194 2000 -19159.185 -19159.185 -19331.414 -19331.414 333.18919 333.18919 43881.867 43881.867 259.02861 259.02861 Loop time of 22.1163 on 1 procs for 1000 steps with 4000 atoms Performance: 3.907 ns/day, 6.143 hours/ns, 45.215 timesteps/s, 180.862 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 | 21.933 | 21.933 | 21.933 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038907 | 0.038907 | 0.038907 | 0.0 | 0.18 Output | 0.00011868 | 0.00011868 | 0.00011868 | 0.0 | 0.00 Modify | 0.13 | 0.13 | 0.13 | 0.0 | 0.59 Other | | 0.01457 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10478 ave 10478 max 10478 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: 1.04236e+06 ave 1.04236e+06 max 1.04236e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1042362 Ave neighs/atom = 260.5905 Neighbor list builds = 0 Dangerous builds = 0 43887.4806211221 LAMMPS calculation completed