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 = 3.9756741 3.9756741 3.9756741 Created orthogonal box = (0 0 0) to (39.756741 39.756741 39.756741) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (39.756741 39.756741 39.756741) create_atoms CPU = 0.001 seconds Initial system volume: 62839.4455989402 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_946831081299_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 = 7.75 ghost atom cutoff = 7.75 binsize = 3.875, bins = 11 11 11 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -21872.65 -21872.65 -22024.183 -22024.183 293.15 293.15 62839.446 62839.446 2575.6652 2575.6652 1000 -21721.756 -21721.756 -21874.385 -21874.385 295.26976 295.26976 63351.234 63351.234 -1780.7296 -1780.7296 Loop time of 8.55684 on 1 procs for 1000 steps with 4000 atoms Performance: 10.097 ns/day, 2.377 hours/ns, 116.866 timesteps/s, 467.462 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3665 | 8.3665 | 8.3665 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025827 | 0.025827 | 0.025827 | 0.0 | 0.30 Output | 0.00012182 | 0.00012182 | 0.00012182 | 0.0 | 0.00 Modify | 0.14678 | 0.14678 | 0.14678 | 0.0 | 1.72 Other | | 0.01759 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.60226912976, Press = -82.7424274114551 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 = 7.75 ghost atom cutoff = 7.75 binsize = 3.875, bins = 11 11 11 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -21721.756 -21721.756 -21874.385 -21874.385 295.26976 295.26976 63351.234 63351.234 -1780.7296 -1780.7296 2000 -21722.995 -21722.995 -21875.084 -21875.084 294.22522 294.22522 63235.514 63235.514 2778.3553 2778.3553 Loop time of 11.1693 on 1 procs for 1000 steps with 4000 atoms Performance: 7.736 ns/day, 3.103 hours/ns, 89.531 timesteps/s, 358.125 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.97 | 10.97 | 10.97 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026462 | 0.026462 | 0.026462 | 0.0 | 0.24 Output | 7.5812e-05 | 7.5812e-05 | 7.5812e-05 | 0.0 | 0.00 Modify | 0.15511 | 0.15511 | 0.15511 | 0.0 | 1.39 Other | | 0.01749 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 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: 535690 ave 535690 max 535690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535690 Ave neighs/atom = 133.9225 Neighbor list builds = 0 Dangerous builds = 0 63307.1925726538 LAMMPS calculation completed