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 = 3.509 3.509 3.509 Created orthogonal box = (0 0 0) to (35.09 35.09 35.09) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (35.09 35.09 35.09) create_atoms CPU = 0.000 seconds Initial system volume: 43206.6024531732 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_971738391444_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -3229.4205 -3229.4205 -3300 -3300 273.15 273.15 43206.602 43206.602 1744.8045 1744.8045 1000 -3208.2989 -3208.2989 -3279.5605 -3279.5605 275.78958 275.78958 47102.599 47102.599 306.73956 306.73956 Loop time of 17.2618 on 1 procs for 1000 steps with 2000 atoms Performance: 5.005 ns/day, 4.795 hours/ns, 57.931 timesteps/s, 115.863 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 | 17.06 | 17.06 | 17.06 | 0.0 | 98.83 Neigh | 0.11736 | 0.11736 | 0.11736 | 0.0 | 0.68 Comm | 0.014299 | 0.014299 | 0.014299 | 0.0 | 0.08 Output | 8.7384e-05 | 8.7384e-05 | 8.7384e-05 | 0.0 | 0.00 Modify | 0.064178 | 0.064178 | 0.064178 | 0.0 | 0.37 Other | | 0.006117 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3244 ave 3244 max 3244 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: 119444 ave 119444 max 119444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119444 Ave neighs/atom = 59.722 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 273.683413706585, Press = -14.8329812779469 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 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) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3208.2989 -3208.2989 -3279.5605 -3279.5605 275.78958 275.78958 47102.599 47102.599 306.73956 306.73956 2000 -3212.2251 -3212.2251 -3282.1936 -3282.1936 270.78538 270.78538 47258.394 47258.394 -184.9714 -184.9714 Loop time of 15.8117 on 1 procs for 1000 steps with 2000 atoms Performance: 5.464 ns/day, 4.392 hours/ns, 63.244 timesteps/s, 126.489 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 | 15.64 | 15.64 | 15.64 | 0.0 | 98.92 Neigh | 0.09419 | 0.09419 | 0.09419 | 0.0 | 0.60 Comm | 0.012599 | 0.012599 | 0.012599 | 0.0 | 0.08 Output | 7.5773e-05 | 7.5773e-05 | 7.5773e-05 | 0.0 | 0.00 Modify | 0.059606 | 0.059606 | 0.059606 | 0.0 | 0.38 Other | | 0.005036 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3296 ave 3296 max 3296 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: 119866 ave 119866 max 119866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119866 Ave neighs/atom = 59.933 Neighbor list builds = 21 Dangerous builds = 0 47216.9989466449 LAMMPS calculation completed