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 = 5.43 5.43 5.43 Created orthogonal box = (0 0 0) to (54.3 54.3 54.3) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.3 54.3 54.3) create_atoms CPU = 0.001 seconds Initial system volume: 160103.0063146 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_427873955970_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 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 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) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36695.538 -36695.538 -37039.999 -37039.999 333.15 333.15 160103.01 160103.01 2298.0477 2298.0477 1000 -36332.031 -36332.031 -36674.72 -36674.72 331.43555 331.43555 163265.96 163265.96 -770.29031 -770.29031 Loop time of 34.2437 on 1 procs for 1000 steps with 8000 atoms Performance: 2.523 ns/day, 9.512 hours/ns, 29.202 timesteps/s, 233.620 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.918 | 33.918 | 33.918 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036771 | 0.036771 | 0.036771 | 0.0 | 0.11 Output | 0.00015725 | 0.00015725 | 0.00015725 | 0.0 | 0.00 Modify | 0.26186 | 0.26186 | 0.26186 | 0.0 | 0.76 Other | | 0.0265 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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 = 70 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.978062512085, Press = -18.8064495799968 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 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36332.031 -36332.031 -36674.72 -36674.72 331.43555 331.43555 163265.96 163265.96 -770.29031 -770.29031 2000 -36331.033 -36331.033 -36673.304 -36673.304 331.0314 331.0314 163096.07 163096.07 315.79337 315.79337 Loop time of 42.189 on 1 procs for 1000 steps with 8000 atoms Performance: 2.048 ns/day, 11.719 hours/ns, 23.703 timesteps/s, 189.623 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 | 41.857 | 41.857 | 41.857 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036311 | 0.036311 | 0.036311 | 0.0 | 0.09 Output | 0.00011088 | 0.00011088 | 0.00011088 | 0.0 | 0.00 Modify | 0.26857 | 0.26857 | 0.26857 | 0.0 | 0.64 Other | | 0.02752 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8594 ave 8594 max 8594 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: 574050 ave 574050 max 574050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574050 Ave neighs/atom = 71.75625 Neighbor list builds = 0 Dangerous builds = 0 163166.407343726 LAMMPS calculation completed