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 = 5.4293903 5.4293903 5.4293903 Created orthogonal box = (0 0 0) to (54.293903 54.293903 54.293903) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.293903 54.293903 54.293903) create_atoms CPU = 0.001 seconds Initial system volume: 160049.077947714 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_751442731010_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 = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 5.07 | 5.07 | 5.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36691.725 -36691.725 -36994.828 -36994.828 293.15 293.15 160049.08 160049.08 2022.788 2022.788 1000 -36394.697 -36394.697 -36692.475 -36692.475 288.00003 288.00003 160803 160803 998.98974 998.98974 Loop time of 21.8086 on 1 procs for 1000 steps with 8000 atoms Performance: 3.962 ns/day, 6.058 hours/ns, 45.854 timesteps/s, 366.828 katom-step/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.46 | 21.46 | 21.46 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032438 | 0.032438 | 0.032438 | 0.0 | 0.15 Output | 0.00011109 | 0.00011109 | 0.00011109 | 0.0 | 0.00 Modify | 0.28343 | 0.28343 | 0.28343 | 0.0 | 1.30 Other | | 0.03306 | | | 0.15 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 = 293.601948123013, Press = 21.6858875727283 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 = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 5.454 | 5.454 | 5.454 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36394.697 -36394.697 -36692.475 -36692.475 288.00003 288.00003 160803 160803 998.98974 998.98974 2000 -36389.906 -36389.906 -36689.334 -36689.334 289.59641 289.59641 160881.64 160881.64 669.74926 669.74926 Loop time of 26.3835 on 1 procs for 1000 steps with 8000 atoms Performance: 3.275 ns/day, 7.329 hours/ns, 37.902 timesteps/s, 303.220 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.033 | 26.033 | 26.033 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033513 | 0.033513 | 0.033513 | 0.0 | 0.13 Output | 0.00011061 | 0.00011061 | 0.00011061 | 0.0 | 0.00 Modify | 0.28727 | 0.28727 | 0.28727 | 0.0 | 1.09 Other | | 0.02931 | | | 0.11 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: 298862 ave 298862 max 298862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298862 Ave neighs/atom = 37.35775 Neighbor list builds = 0 Dangerous builds = 0 160987.864674463 LAMMPS calculation completed