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 = 3.3234407 3.3234407 3.3234407 Created orthogonal box = (0 0 0) to (33.234407 33.234407 33.234407) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (33.234407 33.234407 33.234407) create_atoms CPU = 0.000 seconds Initial system volume: 36708.2617731808 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_105449194206_002#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 = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16081.508 -16081.508 -16146.92 -16146.92 253.15 253.15 36708.262 36708.262 1903.3082 1903.3082 1000 -16012.581 -16012.581 -16079.738 -16079.738 259.90593 259.90593 36773.763 36773.763 1837.8881 1837.8881 Loop time of 47.9538 on 1 procs for 1000 steps with 2000 atoms Performance: 1.802 ns/day, 13.320 hours/ns, 20.853 timesteps/s, 41.707 katom-step/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.864 | 47.864 | 47.864 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016367 | 0.016367 | 0.016367 | 0.0 | 0.03 Output | 0.00042928 | 0.00042928 | 0.00042928 | 0.0 | 0.00 Modify | 0.066101 | 0.066101 | 0.066101 | 0.0 | 0.14 Other | | 0.006487 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.085850430042, Press = 13.8832336793917 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 = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16012.581 -16012.581 -16079.738 -16079.738 259.90593 259.90593 36773.763 36773.763 1837.8881 1837.8881 2000 -16012.193 -16012.193 -16078.865 -16078.865 258.02675 258.02675 36768.212 36768.212 2087.9168 2087.9168 Loop time of 47.4726 on 1 procs for 1000 steps with 2000 atoms Performance: 1.820 ns/day, 13.187 hours/ns, 21.065 timesteps/s, 42.130 katom-step/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.384 | 47.384 | 47.384 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015396 | 0.015396 | 0.015396 | 0.0 | 0.03 Output | 5.6726e-05 | 5.6726e-05 | 5.6726e-05 | 0.0 | 0.00 Modify | 0.066496 | 0.066496 | 0.066496 | 0.0 | 0.14 Other | | 0.006206 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 212258 ave 212258 max 212258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212258 Ave neighs/atom = 106.129 Neighbor list builds = 0 Dangerous builds = 0 36806.6506484513 LAMMPS calculation completed