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 = 5.4304774 5.4304774 5.4304774 Created orthogonal box = (0 0 0) to (54.304774 54.304774 54.304774) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.304774 54.304774 54.304774) create_atoms CPU = 0.001 seconds WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1127) Initial system volume: 160145.236624574 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_081872846741_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 = 6 ghost atom cutoff = 6 binsize = 3, 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) = 4.689 | 4.689 | 4.689 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36779.623 -36779.623 -37041.368 -37041.368 253.15 253.15 160145.24 160145.24 1745.7543 1745.7543 1000 -36523.347 -36523.347 -36783.172 -36783.172 251.29284 251.29284 160687.48 160687.48 396.84628 396.84628 Loop time of 274.652 on 1 procs for 1000 steps with 8000 atoms Performance: 0.315 ns/day, 76.292 hours/ns, 3.641 timesteps/s, 29.128 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.37 | 274.37 | 274.37 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026741 | 0.026741 | 0.026741 | 0.0 | 0.01 Output | 8.9027e-05 | 8.9027e-05 | 8.9027e-05 | 0.0 | 0.00 Modify | 0.23795 | 0.23795 | 0.23795 | 0.0 | 0.09 Other | | 0.01992 | | | 0.01 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: 368000 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.284696282442, Press = 32.5960780285852 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 = 6 ghost atom cutoff = 6 binsize = 3, 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) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36523.347 -36523.347 -36783.172 -36783.172 251.29284 251.29284 160687.48 160687.48 396.84628 396.84628 2000 -36519.094 -36519.094 -36781.376 -36781.376 253.66965 253.66965 160810 160810 -210.39529 -210.39529 Loop time of 274.822 on 1 procs for 1000 steps with 8000 atoms Performance: 0.314 ns/day, 76.339 hours/ns, 3.639 timesteps/s, 29.110 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.52 | 274.52 | 274.52 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029407 | 0.029407 | 0.029407 | 0.0 | 0.01 Output | 6.5233e-05 | 6.5233e-05 | 6.5233e-05 | 0.0 | 0.00 Modify | 0.24763 | 0.24763 | 0.24763 | 0.0 | 0.09 Other | | 0.02552 | | | 0.01 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: 350904 ave 350904 max 350904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350904 Ave neighs/atom = 43.863 Neighbor list builds = 0 Dangerous builds = 0 160791.414995899 LAMMPS calculation completed d