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 = 3.8890872 3.8890872 3.8890872 Created orthogonal box = (0 0 0) to (38.890872 38.890872 38.890872) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (38.890872 38.890872 38.890872) create_atoms CPU = 0.001 seconds Initial system volume: 58822.4426779163 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_046547823135_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 = 8 ghost atom cutoff = 8 binsize = 4, 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15467.791 -15467.791 -15640 -15640 333.15 333.15 58822.443 58822.443 3127.0662 3127.0662 1000 -15281.91 -15281.91 -15459.197 -15459.197 342.97437 342.97437 59671.648 59671.648 -208.0086 -208.0086 Loop time of 72.064 on 1 procs for 1000 steps with 4000 atoms Performance: 1.199 ns/day, 20.018 hours/ns, 13.877 timesteps/s, 55.506 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.897 | 71.897 | 71.897 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030706 | 0.030706 | 0.030706 | 0.0 | 0.04 Output | 0.00010994 | 0.00010994 | 0.00010994 | 0.0 | 0.00 Modify | 0.12304 | 0.12304 | 0.12304 | 0.0 | 0.17 Other | | 0.01304 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 335.467944835066, Press = -26.4221528783349 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 = 8 ghost atom cutoff = 8 binsize = 4, 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15281.91 -15281.91 -15459.197 -15459.197 342.97437 342.97437 59671.648 59671.648 -208.0086 -208.0086 2000 -15301.602 -15301.602 -15471.541 -15471.541 328.75915 328.75915 59658.084 59658.084 -980.35306 -980.35306 Loop time of 74.0439 on 1 procs for 1000 steps with 4000 atoms Performance: 1.167 ns/day, 20.568 hours/ns, 13.506 timesteps/s, 54.022 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.875 | 73.875 | 73.875 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030164 | 0.030164 | 0.030164 | 0.0 | 0.04 Output | 5.9482e-05 | 5.9482e-05 | 5.9482e-05 | 0.0 | 0.00 Modify | 0.1251 | 0.1251 | 0.1251 | 0.0 | 0.17 Other | | 0.01324 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162 ave 8162 max 8162 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: 559300 ave 559300 max 559300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559300 Ave neighs/atom = 139.825 Neighbor list builds = 0 Dangerous builds = 0 59609.7521470124 LAMMPS calculation completed