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 = 4.0701104 4.0701104 4.0701104 Created orthogonal box = (0 0 0) to (40.701104 40.701104 40.701104) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.701104 40.701104 40.701104) create_atoms CPU = 0.001 seconds Initial system volume: 67424.6307036794 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_557267801129_001#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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15545.339 -15545.339 -15696.872 -15696.872 293.15 293.15 67424.631 67424.631 2400.5437 2400.5437 1000 -15388.769 -15388.769 -15538.14 -15538.14 288.96885 288.96885 67621.827 67621.827 71.150448 71.150448 Loop time of 6.03596 on 1 procs for 1000 steps with 4000 atoms Performance: 14.314 ns/day, 1.677 hours/ns, 165.674 timesteps/s, 662.695 katom-step/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7902 | 5.7902 | 5.7902 | 0.0 | 95.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038169 | 0.038169 | 0.038169 | 0.0 | 0.63 Output | 0.00011868 | 0.00011868 | 0.00011868 | 0.0 | 0.00 Modify | 0.17189 | 0.17189 | 0.17189 | 0.0 | 2.85 Other | | 0.03556 | | | 0.59 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: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.807210802497, Press = 13.4004099672522 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15388.769 -15388.769 -15538.14 -15538.14 288.96885 288.96885 67621.827 67621.827 71.150448 71.150448 2000 -15387.736 -15387.736 -15540.731 -15540.731 295.9784 295.9784 67639.305 67639.305 -98.008661 -98.008661 Loop time of 9.54398 on 1 procs for 1000 steps with 4000 atoms Performance: 9.053 ns/day, 2.651 hours/ns, 104.778 timesteps/s, 419.112 katom-step/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1932 | 9.1932 | 9.1932 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063198 | 0.063198 | 0.063198 | 0.0 | 0.66 Output | 9.594e-05 | 9.594e-05 | 9.594e-05 | 0.0 | 0.00 Modify | 0.21799 | 0.21799 | 0.21799 | 0.0 | 2.28 Other | | 0.0695 | | | 0.73 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: 380476 ave 380476 max 380476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380476 Ave neighs/atom = 95.119 Neighbor list builds = 0 Dangerous builds = 0 67620.6333071854 LAMMPS calculation completed d