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 = 4.032082 4.032082 4.032082 Created orthogonal box = (0 0 0) to (40.32082 40.32082 40.32082) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.32082 40.32082 40.32082) create_atoms CPU = 0.001 seconds Initial system volume: 65552.3216944234 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_123629422045_005#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 = 7.5580544 ghost atom cutoff = 7.5580544 binsize = 3.7790272, 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 -13267.791 -13267.791 -13440 -13440 333.15 333.15 65552.322 65552.322 2805.958 2805.958 1000 -13090.847 -13090.847 -13263.016 -13263.016 333.07311 333.07311 66574.517 66574.517 912.20194 912.20194 Loop time of 6.03325 on 1 procs for 1000 steps with 4000 atoms Performance: 14.321 ns/day, 1.676 hours/ns, 165.748 timesteps/s, 662.993 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8492 | 5.8492 | 5.8492 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032062 | 0.032062 | 0.032062 | 0.0 | 0.53 Output | 7.999e-05 | 7.999e-05 | 7.999e-05 | 0.0 | 0.00 Modify | 0.13857 | 0.13857 | 0.13857 | 0.0 | 2.30 Other | | 0.01335 | | | 0.22 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 = 333.992099183941, Press = -40.7759097295056 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 = 7.5580544 ghost atom cutoff = 7.5580544 binsize = 3.7790272, 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 -13090.847 -13090.847 -13263.016 -13263.016 333.07311 333.07311 66574.517 66574.517 912.20194 912.20194 2000 -13094.838 -13094.838 -13266.485 -13266.485 332.06225 332.06225 66671.283 66671.283 -381.32787 -381.32787 Loop time of 7.06136 on 1 procs for 1000 steps with 4000 atoms Performance: 12.236 ns/day, 1.961 hours/ns, 141.616 timesteps/s, 566.463 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8861 | 6.8861 | 6.8861 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028686 | 0.028686 | 0.028686 | 0.0 | 0.41 Output | 6.8729e-05 | 6.8729e-05 | 6.8729e-05 | 0.0 | 0.00 Modify | 0.13377 | 0.13377 | 0.13377 | 0.0 | 1.89 Other | | 0.01276 | | | 0.18 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: 426918 ave 426918 max 426918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426918 Ave neighs/atom = 106.7295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.997184529548, Press = -5.66762059340419 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 = 7.5580544 ghost atom cutoff = 7.5580544 binsize = 3.7790272, 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 : 2000 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 2000 -13094.838 -13094.838 -13266.485 -13266.485 332.06225 332.06225 66671.283 66671.283 -381.32787 -381.32787 3000 -13102.796 -13102.796 -13272.974 -13272.974 329.22215 329.22215 66677.588 66677.588 -1046.9948 -1046.9948 Loop time of 7.07932 on 1 procs for 1000 steps with 4000 atoms Performance: 12.205 ns/day, 1.966 hours/ns, 141.256 timesteps/s, 565.026 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9031 | 6.9031 | 6.9031 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029022 | 0.029022 | 0.029022 | 0.0 | 0.41 Output | 6.8448e-05 | 6.8448e-05 | 6.8448e-05 | 0.0 | 0.00 Modify | 0.13116 | 0.13116 | 0.13116 | 0.0 | 1.85 Other | | 0.01596 | | | 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: 424470 ave 424470 max 424470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424470 Ave neighs/atom = 106.1175 Neighbor list builds = 0 Dangerous builds = 0 66617.2967136738 LAMMPS calculation completed