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 # Using KIM Simulator Model : Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 5.4335601 5.4335601 5.4335601 Created orthogonal box = (0 0 0) to (54.335601 54.335601 54.335601) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.335601 54.335601 54.335601) create_atoms CPU = 0.001 seconds Reading tersoff/mod/c potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXXs2Brz/Si.tersoff.modc with DATE: 2016-11-09 Initial system volume: 160418.124008228 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/SM_184524061456_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.205694 ghost atom cutoff = 5.205694 binsize = 2.602847, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/mod/c, perpetual attributes: full, newton on 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) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36716.218 -36716.218 -37040 -37040 313.15 313.15 160418.12 160418.12 2155.8517 2155.8517 1000 -36367.378 -36367.378 -36698.962 -36698.962 320.69586 320.69586 161609.25 161609.25 -974.78309 -974.78309 Loop time of 15.5905 on 1 procs for 1000 steps with 8000 atoms Performance: 5.542 ns/day, 4.331 hours/ns, 64.142 timesteps/s, 513.133 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 | 15.296 | 15.296 | 15.296 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021669 | 0.021669 | 0.021669 | 0.0 | 0.14 Output | 0.00016844 | 0.00016844 | 0.00016844 | 0.0 | 0.00 Modify | 0.25055 | 0.25055 | 0.25055 | 0.0 | 1.61 Other | | 0.02167 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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 = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.078094699102, Press = -12.3511872126555 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36367.378 -36367.378 -36698.962 -36698.962 320.69586 320.69586 161609.25 161609.25 -974.78309 -974.78309 2000 -36370.008 -36370.008 -36691.072 -36691.072 310.52111 310.52111 161436.62 161436.62 169.96806 169.96806 Loop time of 16.7636 on 1 procs for 1000 steps with 8000 atoms Performance: 5.154 ns/day, 4.657 hours/ns, 59.653 timesteps/s, 477.224 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.455 | 16.455 | 16.455 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021781 | 0.021781 | 0.021781 | 0.0 | 0.13 Output | 7.439e-05 | 7.439e-05 | 7.439e-05 | 0.0 | 0.00 Modify | 0.26422 | 0.26422 | 0.26422 | 0.0 | 1.58 Other | | 0.02247 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224082 ave 224082 max 224082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224082 Ave neighs/atom = 28.01025 Neighbor list builds = 0 Dangerous builds = 0 161446.9277092 LAMMPS calculation completed