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_Wagner_2007_SiC__SM_264944083668_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 5.431 5.431 5.431 Created orthogonal box = (0 0 0) to (54.31 54.31 54.31) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.31 54.31 54.31) create_atoms CPU = 0.001 seconds Reading MEAM library file /tmp/kim-shared-library-parameter-file-directory-XXXXXXnhD4qX/library.meam with DATE: 2012-06-29 Reading MEAM potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXnhD4qX/SiC.meam with DATE: 2007-06-11 Initial system volume: 160191.478803235 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_264944083668_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 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 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) = 15.77 | 15.77 | 15.77 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36736.897 -36736.897 -37040 -37040 293.15 293.15 160191.48 160191.48 2021.0114 2021.0114 1000 -36445.576 -36445.576 -36735.516 -36735.516 280.41985 280.41985 161570.81 161570.81 953.74689 953.74689 Loop time of 20.8526 on 1 procs for 1000 steps with 8000 atoms Performance: 4.143 ns/day, 5.792 hours/ns, 47.956 timesteps/s, 383.644 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 | 20.53 | 20.53 | 20.53 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030831 | 0.030831 | 0.030831 | 0.0 | 0.15 Output | 0.00023886 | 0.00023886 | 0.00023886 | 0.0 | 0.00 Modify | 0.26175 | 0.26175 | 0.26175 | 0.0 | 1.26 Other | | 0.02988 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184000 ave 184000 max 184000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.090696011763, Press = 10.2047120130497 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.77 | 15.77 | 15.77 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36445.576 -36445.576 -36735.516 -36735.516 280.41985 280.41985 161570.81 161570.81 953.74689 953.74689 2000 -36441.293 -36441.293 -36741.048 -36741.048 289.91156 289.91156 161744.59 161744.59 -77.006339 -77.006339 Loop time of 23.3635 on 1 procs for 1000 steps with 8000 atoms Performance: 3.698 ns/day, 6.490 hours/ns, 42.802 timesteps/s, 342.414 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 | 23.038 | 23.038 | 23.038 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030306 | 0.030306 | 0.030306 | 0.0 | 0.13 Output | 0.00015496 | 0.00015496 | 0.00015496 | 0.0 | 0.00 Modify | 0.26885 | 0.26885 | 0.26885 | 0.0 | 1.15 Other | | 0.02576 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175226 ave 175226 max 175226 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350452 ave 350452 max 350452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350452 Ave neighs/atom = 43.8065 Neighbor list builds = 0 Dangerous builds = 0 161759.090870716 LAMMPS calculation completed ed