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 = 4.2107003 4.2107003 4.2107003 Created orthogonal box = (0 0 0) to (42.107003 42.107003 42.107003) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (42.107003 42.107003 42.107003) 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: 74655.7039324236 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_878712978062_003#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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 10 10 10 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14732.914 -14732.914 -14905.123 -14905.123 333.15 333.15 74655.704 74655.704 2463.8287 2463.8287 1000 -14515.272 -14515.272 -14686.33 -14686.33 330.92356 330.92356 79519.32 79519.32 299.77637 299.77637 Loop time of 17.9339 on 1 procs for 1000 steps with 4000 atoms Performance: 4.818 ns/day, 4.982 hours/ns, 55.760 timesteps/s, 223.041 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 | 17.492 | 17.492 | 17.492 | 0.0 | 97.54 Neigh | 0.25329 | 0.25329 | 0.25329 | 0.0 | 1.41 Comm | 0.03594 | 0.03594 | 0.03594 | 0.0 | 0.20 Output | 0.0001431 | 0.0001431 | 0.0001431 | 0.0 | 0.00 Modify | 0.13395 | 0.13395 | 0.13395 | 0.0 | 0.75 Other | | 0.01829 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 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: 607860 ave 607860 max 607860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607860 Ave neighs/atom = 151.965 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.877776405411, Press = 6.47672200709516 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 10 10 10 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) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14515.272 -14515.272 -14686.33 -14686.33 330.92356 330.92356 79519.32 79519.32 299.77637 299.77637 2000 -14537.424 -14537.424 -14707.424 -14707.424 328.8759 328.8759 78951.774 78951.774 249.92135 249.92135 Loop time of 19.311 on 1 procs for 1000 steps with 4000 atoms Performance: 4.474 ns/day, 5.364 hours/ns, 51.784 timesteps/s, 207.136 katom-step/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.899 | 18.899 | 18.899 | 0.0 | 97.87 Neigh | 0.20509 | 0.20509 | 0.20509 | 0.0 | 1.06 Comm | 0.038221 | 0.038221 | 0.038221 | 0.0 | 0.20 Output | 5.9001e-05 | 5.9001e-05 | 5.9001e-05 | 0.0 | 0.00 Modify | 0.15165 | 0.15165 | 0.15165 | 0.0 | 0.79 Other | | 0.01705 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8121 ave 8121 max 8121 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: 609258 ave 609258 max 609258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609258 Ave neighs/atom = 152.3145 Neighbor list builds = 12 Dangerous builds = 0 79167.826755131 LAMMPS calculation completed d