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_LenoskySadighAlonso_2000_Si__SM_622320990752_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 5.4305457 5.4305457 5.4305457 Created orthogonal box = (0 0 0) to (54.305457 54.305457 54.305457) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.305457 54.305457 54.305457) create_atoms CPU = 0.001 seconds Reading meam/spline potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXnAXSl2/Si_1.meam.spline with DATE: 2012-02-01 Initial system volume: 160151.280490546 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_622320990752_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.69 | 5.69 | 5.69 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36551.257 -36551.257 -36854.36 -36854.36 293.15 293.15 160151.28 160151.28 2021.5147 2021.5147 1000 -36230.282 -36230.282 -36527.071 -36527.071 287.04308 287.04308 158504.36 158504.36 -399.86311 -399.86311 Loop time of 64.4974 on 1 procs for 1000 steps with 8000 atoms Performance: 1.340 ns/day, 17.916 hours/ns, 15.504 timesteps/s, 124.036 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 | 64.181 | 64.181 | 64.181 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02892 | 0.02892 | 0.02892 | 0.0 | 0.04 Output | 0.00014314 | 0.00014314 | 0.00014314 | 0.0 | 0.00 Modify | 0.2623 | 0.2623 | 0.2623 | 0.0 | 0.41 Other | | 0.02505 | | | 0.04 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 = 293.443717025269, Press = -37.9893679363901 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.692 | 5.692 | 5.692 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36230.282 -36230.282 -36527.071 -36527.071 287.04308 287.04308 158504.36 158504.36 -399.86311 -399.86311 2000 -36222.109 -36222.109 -36523.884 -36523.884 291.86598 291.86598 158562.04 158562.04 -391.62555 -391.62555 Loop time of 63.7494 on 1 procs for 1000 steps with 8000 atoms Performance: 1.355 ns/day, 17.708 hours/ns, 15.686 timesteps/s, 125.491 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 | 63.466 | 63.466 | 63.466 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027412 | 0.027412 | 0.027412 | 0.0 | 0.04 Output | 8.0281e-05 | 8.0281e-05 | 8.0281e-05 | 0.0 | 0.00 Modify | 0.23474 | 0.23474 | 0.23474 | 0.0 | 0.37 Other | | 0.02105 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 194674 ave 194674 max 194674 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 389348 ave 389348 max 389348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389348 Ave neighs/atom = 48.6685 Neighbor list builds = 0 Dangerous builds = 0 158471.087819618 LAMMPS calculation completed