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 = 4.4274875 4.4274875 4.4274875 Created orthogonal box = (0 0 0) to (44.274875 44.274875 44.274875) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (44.274875 44.274875 44.274875) create_atoms CPU = 0.000 seconds Initial system volume: 86790.4695107517 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_707981543254_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 = 16.313 ghost atom cutoff = 16.313 binsize = 8.1565, bins = 6 6 6 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) = 6.659 | 6.659 | 6.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1935.4751 -1935.4751 -2000.8867 -2000.8867 253.15 253.15 86790.47 86790.47 805.01182 805.01182 1000 -1869.3649 -1869.3649 -1932.8426 -1932.8426 245.66528 245.66528 89570.431 89570.431 125.65042 125.65042 Loop time of 15.9299 on 1 procs for 1000 steps with 2000 atoms Performance: 5.424 ns/day, 4.425 hours/ns, 62.775 timesteps/s, 125.550 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 | 15.566 | 15.566 | 15.566 | 0.0 | 97.72 Neigh | 0.25641 | 0.25641 | 0.25641 | 0.0 | 1.61 Comm | 0.034244 | 0.034244 | 0.034244 | 0.0 | 0.21 Output | 0.00011922 | 0.00011922 | 0.00011922 | 0.0 | 0.00 Modify | 0.063407 | 0.063407 | 0.063407 | 0.0 | 0.40 Other | | 0.009227 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8697 ave 8697 max 8697 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: 790782 ave 790782 max 790782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790782 Ave neighs/atom = 395.391 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 252.011327270909, Press = 4.26982286628432 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 = 16.313 ghost atom cutoff = 16.313 binsize = 8.1565, bins = 6 6 6 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) = 6.663 | 6.663 | 6.663 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1869.3649 -1869.3649 -1932.8426 -1932.8426 245.66528 245.66528 89570.431 89570.431 125.65042 125.65042 2000 -1862.6573 -1862.6573 -1927.343 -1927.343 250.34025 250.34025 90483.57 90483.57 -272.8927 -272.8927 Loop time of 15.9189 on 1 procs for 1000 steps with 2000 atoms Performance: 5.428 ns/day, 4.422 hours/ns, 62.818 timesteps/s, 125.637 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 | 15.57 | 15.57 | 15.57 | 0.0 | 97.81 Neigh | 0.24023 | 0.24023 | 0.24023 | 0.0 | 1.51 Comm | 0.033364 | 0.033364 | 0.033364 | 0.0 | 0.21 Output | 6.6926e-05 | 6.6926e-05 | 6.6926e-05 | 0.0 | 0.00 Modify | 0.065975 | 0.065975 | 0.065975 | 0.0 | 0.41 Other | | 0.008839 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8693 ave 8693 max 8693 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: 791126 ave 791126 max 791126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791126 Ave neighs/atom = 395.563 Neighbor list builds = 12 Dangerous builds = 0 89896.8687223901 LAMMPS calculation completed