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 = 3.4419522 3.4419522 3.4419522 Created orthogonal box = (0 0 0) to (34.419522 34.419522 34.419522) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (34.419522 34.419522 34.419522) create_atoms CPU = 0.000 seconds Initial system volume: 40776.9268957422 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_386038428339_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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -3726.5745 -3726.5745 -3797.1541 -3797.1541 273.15 273.15 40776.927 40776.927 1848.7748 1848.7748 1000 -3654.8784 -3654.8784 -3726.8126 -3726.8126 278.39266 278.39266 41657.024 41657.024 369.45329 369.45329 Loop time of 15.8568 on 1 procs for 1000 steps with 2000 atoms Performance: 5.449 ns/day, 4.405 hours/ns, 63.064 timesteps/s, 126.129 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 | 15.656 | 15.656 | 15.656 | 0.0 | 98.73 Neigh | 0.11196 | 0.11196 | 0.11196 | 0.0 | 0.71 Comm | 0.017059 | 0.017059 | 0.017059 | 0.0 | 0.11 Output | 8.2054e-05 | 8.2054e-05 | 8.2054e-05 | 0.0 | 0.00 Modify | 0.065247 | 0.065247 | 0.065247 | 0.0 | 0.41 Other | | 0.006685 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3830 ave 3830 max 3830 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: 127172 ave 127172 max 127172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127172 Ave neighs/atom = 63.586 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.870961382667, Press = 15.3017386519436 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3654.8784 -3654.8784 -3726.8126 -3726.8126 278.39266 278.39266 41657.024 41657.024 369.45329 369.45329 2000 -3657.3504 -3657.3504 -3725.8592 -3725.8592 265.13598 265.13598 41892.075 41892.075 -486.74363 -486.74363 Loop time of 15.534 on 1 procs for 1000 steps with 2000 atoms Performance: 5.562 ns/day, 4.315 hours/ns, 64.375 timesteps/s, 128.750 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.34 | 15.34 | 15.34 | 0.0 | 98.75 Neigh | 0.10773 | 0.10773 | 0.10773 | 0.0 | 0.69 Comm | 0.016092 | 0.016092 | 0.016092 | 0.0 | 0.10 Output | 4.762e-05 | 4.762e-05 | 4.762e-05 | 0.0 | 0.00 Modify | 0.064684 | 0.064684 | 0.064684 | 0.0 | 0.42 Other | | 0.005817 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3866 ave 3866 max 3866 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: 127426 ave 127426 max 127426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127426 Ave neighs/atom = 63.713 Neighbor list builds = 21 Dangerous builds = 0 41790.529618574 LAMMPS calculation completed d