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_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 # For Simulator : LAMMPS 15 May 2015 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 5.4223007 5.4223007 5.4223007 Created orthogonal box = (0 0 0) to (54.223007 54.223007 54.223007) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.223007 54.223007 54.223007) create_atoms CPU = 0.001 seconds Initial system volume: 159422.936553494 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_562938628131_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 16 16 16 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36685.621 -36685.621 -37030.082 -37030.082 333.15 333.15 159422.94 159422.94 2307.852 2307.852 1000 -36335.205 -36335.205 -36696.811 -36696.811 349.73208 349.73208 160775.56 160775.56 -444.75403 -444.75403 Loop time of 146.759 on 1 procs for 1000 steps with 8000 atoms Performance: 0.589 ns/day, 40.766 hours/ns, 6.814 timesteps/s, 54.511 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 | 146.44 | 146.44 | 146.44 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035375 | 0.035375 | 0.035375 | 0.0 | 0.02 Output | 0.00013223 | 0.00013223 | 0.00013223 | 0.0 | 0.00 Modify | 0.25198 | 0.25198 | 0.25198 | 0.0 | 0.17 Other | | 0.02779 | | | 0.02 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: 280000 ave 280000 max 280000 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 = 334.69541003881, Press = -38.185377402569 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36335.205 -36335.205 -36696.811 -36696.811 349.73208 349.73208 160775.56 160775.56 -444.75403 -444.75403 2000 -36344.756 -36344.756 -36689.972 -36689.972 333.88054 333.88054 160693.52 160693.52 314.6883 314.6883 Loop time of 157.605 on 1 procs for 1000 steps with 8000 atoms Performance: 0.548 ns/day, 43.779 hours/ns, 6.345 timesteps/s, 50.760 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 | 157.3 | 157.3 | 157.3 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031428 | 0.031428 | 0.031428 | 0.0 | 0.02 Output | 7.6274e-05 | 7.6274e-05 | 7.6274e-05 | 0.0 | 0.00 Modify | 0.24968 | 0.24968 | 0.24968 | 0.0 | 0.16 Other | | 0.02432 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7607 ave 7607 max 7607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 275504 ave 275504 max 275504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551008 ave 551008 max 551008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551008 Ave neighs/atom = 68.876 Neighbor list builds = 0 Dangerous builds = 0 160726.662573237 LAMMPS calculation completed d