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 = 4.0497635 4.0497635 4.0497635 Created orthogonal box = (0 0 0) to (40.497635 40.497635 40.497635) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.497635 40.497635 40.497635) create_atoms CPU = 0.001 seconds Initial system volume: 66418.4903392751 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_942551040047_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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13142.413 -13142.413 -13273.269 -13273.269 253.15 253.15 66418.49 66418.49 2104.3686 2104.3686 1000 -13005.267 -13005.267 -13136.701 -13136.701 254.26636 254.26636 67800.124 67800.124 926.18463 926.18463 Loop time of 12.266 on 1 procs for 1000 steps with 4000 atoms Performance: 7.044 ns/day, 3.407 hours/ns, 81.526 timesteps/s, 326.105 katom-step/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12 | 12 | 12 | 0.0 | 97.83 Neigh | 0.037719 | 0.037719 | 0.037719 | 0.0 | 0.31 Comm | 0.040936 | 0.040936 | 0.040936 | 0.0 | 0.33 Output | 6.8108e-05 | 6.8108e-05 | 6.8108e-05 | 0.0 | 0.00 Modify | 0.16941 | 0.16941 | 0.16941 | 0.0 | 1.38 Other | | 0.01777 | | | 0.14 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: 640096 ave 640096 max 640096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640096 Ave neighs/atom = 160.024 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 254.651461058818, Press = 35.8108388996526 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13005.267 -13005.267 -13136.701 -13136.701 254.26636 254.26636 67800.124 67800.124 926.18463 926.18463 2000 -13006.116 -13006.116 -13136.984 -13136.984 253.17219 253.17219 67881.005 67881.005 38.841948 38.841948 Loop time of 12.5916 on 1 procs for 1000 steps with 4000 atoms Performance: 6.862 ns/day, 3.498 hours/ns, 79.418 timesteps/s, 317.672 katom-step/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.364 | 12.364 | 12.364 | 0.0 | 98.19 Neigh | 0.016232 | 0.016232 | 0.016232 | 0.0 | 0.13 Comm | 0.031705 | 0.031705 | 0.031705 | 0.0 | 0.25 Output | 0.00010796 | 0.00010796 | 0.00010796 | 0.0 | 0.00 Modify | 0.16494 | 0.16494 | 0.16494 | 0.0 | 1.31 Other | | 0.01485 | | | 0.12 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: 640548 ave 640548 max 640548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640548 Ave neighs/atom = 160.137 Neighbor list builds = 1 Dangerous builds = 0 67899.8499806924 LAMMPS calculation completed d