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 = 5.653621 5.653621 5.653621 Created orthogonal box = (0 0 0) to (56.53621 56.53621 56.53621) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (56.53621 56.53621 56.53621) create_atoms CPU = 0.001 seconds Initial system volume: 180709.125270197 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_775478537242_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 = 5.9258 ghost atom cutoff = 5.9258 binsize = 2.9629, bins = 20 20 20 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) = 4.314 | 4.314 | 4.314 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -30556.218 -30556.218 -30880 -30880 313.15 313.15 180709.13 180709.13 1913.784 1913.784 1000 -30189.586 -30189.586 -30521.861 -30521.861 321.36469 321.36469 181766.83 181766.83 -300.16025 -300.16025 Loop time of 31.2195 on 1 procs for 1000 steps with 8000 atoms Performance: 2.768 ns/day, 8.672 hours/ns, 32.031 timesteps/s, 256.250 katom-step/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.149 | 30.149 | 30.149 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07652 | 0.07652 | 0.07652 | 0.0 | 0.25 Output | 0.0001537 | 0.0001537 | 0.0001537 | 0.0 | 0.00 Modify | 0.92929 | 0.92929 | 0.92929 | 0.0 | 2.98 Other | | 0.06428 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.549625876132, Press = -25.306760562096 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 = 5.9258 ghost atom cutoff = 5.9258 binsize = 2.9629, bins = 20 20 20 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) = 4.316 | 4.316 | 4.316 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -30189.586 -30189.586 -30521.861 -30521.861 321.36469 321.36469 181766.83 181766.83 -300.16025 -300.16025 2000 -30227.897 -30227.897 -30550.674 -30550.674 312.17808 312.17808 181652.57 181652.57 -26.908599 -26.908599 Loop time of 14.0397 on 1 procs for 1000 steps with 8000 atoms Performance: 6.154 ns/day, 3.900 hours/ns, 71.227 timesteps/s, 569.814 katom-step/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.605 | 13.605 | 13.605 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03195 | 0.03195 | 0.03195 | 0.0 | 0.23 Output | 7.9049e-05 | 7.9049e-05 | 7.9049e-05 | 0.0 | 0.00 Modify | 0.37285 | 0.37285 | 0.37285 | 0.0 | 2.66 Other | | 0.02972 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272096 ave 272096 max 272096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272096 Ave neighs/atom = 34.012 Neighbor list builds = 0 Dangerous builds = 0 181645.021877489 LAMMPS calculation completed