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 = 5.5804867 5.5804867 5.5804867 Created orthogonal box = (0 0 0) to (55.804867 55.804867 55.804867) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (55.804867 55.804867 55.804867) create_atoms CPU = 0.001 seconds Initial system volume: 173786.579609503 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_708495328010_002#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 ghost atom cutoff = 8 binsize = 4, bins = 14 14 14 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) = 4.143 | 4.143 | 4.143 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7187.791 -7187.791 -7360 -7360 333.15 333.15 173786.58 173786.58 1058.4204 1058.4204 1000 -7032.4507 -7032.4507 -7206.0955 -7206.0955 335.92753 335.92753 178298.47 178298.47 -117.92194 -117.92194 Loop time of 39.1682 on 1 procs for 1000 steps with 4000 atoms Performance: 2.206 ns/day, 10.880 hours/ns, 25.531 timesteps/s, 102.124 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 | 38.921 | 38.921 | 38.921 | 0.0 | 99.37 Neigh | 0.077458 | 0.077458 | 0.077458 | 0.0 | 0.20 Comm | 0.019498 | 0.019498 | 0.019498 | 0.0 | 0.05 Output | 8.1192e-05 | 8.1192e-05 | 8.1192e-05 | 0.0 | 0.00 Modify | 0.13435 | 0.13435 | 0.13435 | 0.0 | 0.34 Other | | 0.01609 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3823 ave 3823 max 3823 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: 194986 ave 194986 max 194986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194986 Ave neighs/atom = 48.7465 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 334.131624154663, Press = -22.9217072599295 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 ghost atom cutoff = 8 binsize = 4, bins = 15 15 15 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) = 3.766 | 3.766 | 3.766 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7032.4507 -7032.4507 -7206.0955 -7206.0955 335.92753 335.92753 178298.47 178298.47 -117.92194 -117.92194 2000 -7027.4656 -7027.4656 -7197.0398 -7197.0398 328.05281 328.05281 178426.85 178426.85 -87.288814 -87.288814 Loop time of 35.8178 on 1 procs for 1000 steps with 4000 atoms Performance: 2.412 ns/day, 9.949 hours/ns, 27.919 timesteps/s, 111.676 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 | 35.602 | 35.602 | 35.602 | 0.0 | 99.40 Neigh | 0.070582 | 0.070582 | 0.070582 | 0.0 | 0.20 Comm | 0.015324 | 0.015324 | 0.015324 | 0.0 | 0.04 Output | 6.356e-05 | 6.356e-05 | 6.356e-05 | 0.0 | 0.00 Modify | 0.11956 | 0.11956 | 0.11956 | 0.0 | 0.33 Other | | 0.01042 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3829 ave 3829 max 3829 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: 194914 ave 194914 max 194914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194914 Ave neighs/atom = 48.7285 Neighbor list builds = 10 Dangerous builds = 0 178230.31764118 LAMMPS calculation completed