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 = 3.89 3.89 3.89 Created orthogonal box = (0 0 0) to (38.9 38.9 38.9) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (38.9 38.9 38.9) create_atoms CPU = 0.001 seconds Initial system volume: 58863.8678094348 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_169076431435_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, 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 -15498.806 -15498.806 -15640 -15640 273.15 273.15 58863.868 58863.868 2562.0828 2562.0828 1000 -15348.942 -15348.942 -15490.815 -15490.815 274.46285 274.46285 59363.076 59363.076 79.524765 79.524765 Loop time of 5.37603 on 1 procs for 1000 steps with 4000 atoms Performance: 16.071 ns/day, 1.493 hours/ns, 186.011 timesteps/s, 744.043 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 | 5.2072 | 5.2072 | 5.2072 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022187 | 0.022187 | 0.022187 | 0.0 | 0.41 Output | 0.00010099 | 0.00010099 | 0.00010099 | 0.0 | 0.00 Modify | 0.13418 | 0.13418 | 0.13418 | 0.0 | 2.50 Other | | 0.01235 | | | 0.23 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 = 272.238401197839, Press = 20.9173914685637 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15348.942 -15348.942 -15490.815 -15490.815 274.46285 274.46285 59363.076 59363.076 79.524765 79.524765 2000 -15347.925 -15347.925 -15490.784 -15490.784 276.36959 276.36959 59405.565 59405.565 -1058.2064 -1058.2064 Loop time of 8.05396 on 1 procs for 1000 steps with 4000 atoms Performance: 10.728 ns/day, 2.237 hours/ns, 124.163 timesteps/s, 496.650 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 | 7.8818 | 7.8818 | 7.8818 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022426 | 0.022426 | 0.022426 | 0.0 | 0.28 Output | 7.3208e-05 | 7.3208e-05 | 7.3208e-05 | 0.0 | 0.00 Modify | 0.13738 | 0.13738 | 0.13738 | 0.0 | 1.71 Other | | 0.01226 | | | 0.15 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: 440038 ave 440038 max 440038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440038 Ave neighs/atom = 110.0095 Neighbor list builds = 0 Dangerous builds = 0 59354.6647637641 LAMMPS calculation completed