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 = 5.4571148 5.4571148 5.4571148 Created orthogonal box = (0 0 0) to (54.571148 54.571148 54.571148) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.571148 54.571148 54.571148) create_atoms CPU = 0.001 seconds Initial system volume: 162513.437779338 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_040570764911_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 = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 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) = 4.307 | 4.307 | 4.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22374.259 -22374.259 -22718.72 -22718.72 333.15 333.15 162513.44 162513.44 2263.9624 2263.9624 1000 -22040.179 -22040.179 -22373.945 -22373.945 322.80616 322.80616 163557.14 163557.14 473.16197 473.16197 Loop time of 12.3312 on 1 procs for 1000 steps with 8000 atoms Performance: 7.007 ns/day, 3.425 hours/ns, 81.095 timesteps/s, 648.763 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.006 | 12.006 | 12.006 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028585 | 0.028585 | 0.028585 | 0.0 | 0.23 Output | 9.8666e-05 | 9.8666e-05 | 9.8666e-05 | 0.0 | 0.00 Modify | 0.273 | 0.273 | 0.273 | 0.0 | 2.21 Other | | 0.02298 | | | 0.19 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 = 334.221441509773, Press = 2.42035306474689 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 = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22040.179 -22040.179 -22373.945 -22373.945 322.80616 322.80616 163557.14 163557.14 473.16197 473.16197 2000 -22033.181 -22033.181 -22377.481 -22377.481 332.995 332.995 163550.42 163550.42 531.86359 531.86359 Loop time of 12.1533 on 1 procs for 1000 steps with 8000 atoms Performance: 7.109 ns/day, 3.376 hours/ns, 82.282 timesteps/s, 658.255 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.829 | 11.829 | 11.829 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02786 | 0.02786 | 0.02786 | 0.0 | 0.23 Output | 7.3589e-05 | 7.3589e-05 | 7.3589e-05 | 0.0 | 0.00 Modify | 0.27355 | 0.27355 | 0.27355 | 0.0 | 2.25 Other | | 0.02238 | | | 0.18 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: 275996 ave 275996 max 275996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275996 Ave neighs/atom = 34.4995 Neighbor list builds = 0 Dangerous builds = 0 163718.537009328 LAMMPS calculation completed