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_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 5.4320052 5.4320052 5.4320052 Created orthogonal box = (0 0 0) to (54.320052 54.320052 54.320052) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.320052 54.320052 54.320052) create_atoms CPU = 0.001 seconds Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXpkahb5/SiC.tersoff.zbl with DATE: 2009-04-15 Initial system volume: 160280.44554653 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_578912636995_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 ghost atom cutoff = 5 binsize = 2.5, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/zbl, 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) = 4.111 | 4.111 | 4.111 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36754.336 -36754.336 -37036.76 -37036.76 273.15 273.15 160280.45 160280.45 1882.0869 1882.0869 1000 -36456.105 -36456.105 -36745.434 -36745.434 279.82859 279.82859 160930.19 160930.19 712.65534 712.65534 Loop time of 16.7461 on 1 procs for 1000 steps with 8000 atoms Performance: 5.159 ns/day, 4.652 hours/ns, 59.715 timesteps/s, 477.724 katom-step/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.447 | 16.447 | 16.447 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027162 | 0.027162 | 0.027162 | 0.0 | 0.16 Output | 0.00011767 | 0.00011767 | 0.00011767 | 0.0 | 0.00 Modify | 0.24921 | 0.24921 | 0.24921 | 0.0 | 1.49 Other | | 0.02255 | | | 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: 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 = 272.868441652107, Press = 32.4631870476559 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.111 | 4.111 | 4.111 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36456.105 -36456.105 -36745.434 -36745.434 279.82859 279.82859 160930.19 160930.19 712.65534 712.65534 2000 -36458.266 -36458.266 -36742.899 -36742.899 275.28695 275.28695 160991.66 160991.66 533.38449 533.38449 Loop time of 16.0929 on 1 procs for 1000 steps with 8000 atoms Performance: 5.369 ns/day, 4.470 hours/ns, 62.139 timesteps/s, 497.113 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 | 15.796 | 15.796 | 15.796 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020502 | 0.020502 | 0.020502 | 0.0 | 0.13 Output | 8.6552e-05 | 8.6552e-05 | 8.6552e-05 | 0.0 | 0.00 Modify | 0.25668 | 0.25668 | 0.25668 | 0.0 | 1.59 Other | | 0.01983 | | | 0.12 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 161046.623113355 LAMMPS calculation completed