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_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 # For Simulator : LAMMPS 22 Sep 2017 # 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-XXXXXXyskLgf/library.meam with DATE: 2012-06-29 Reading MEAM potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXyskLgf/AlSiMgCuFe.meam with DATE: 2012-06-29 Initial system volume: 160191.476166108 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_656517352485_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 = 7 ghost atom cutoff = 7 binsize = 3.5, 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 -36695.539 -36695.539 -37040 -37040 333.15 333.15 160191.48 160191.48 2296.7846 2296.7846 1000 -36348.613 -36348.613 -36691.171 -36691.171 331.30906 331.30906 162125.55 162125.55 968.5153 968.5153 Loop time of 31.6676 on 1 procs for 1000 steps with 8000 atoms Performance: 2.728 ns/day, 8.797 hours/ns, 31.578 timesteps/s, 252.624 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.333 | 31.333 | 31.333 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036272 | 0.036272 | 0.036272 | 0.0 | 0.11 Output | 0.00014035 | 0.00014035 | 0.00014035 | 0.0 | 0.00 Modify | 0.26937 | 0.26937 | 0.26937 | 0.0 | 0.85 Other | | 0.02922 | | | 0.09 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 = 333.116804471304, Press = 37.56595444586 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.85 | 26.85 | 26.85 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36348.613 -36348.613 -36691.171 -36691.171 331.30906 331.30906 162125.55 162125.55 968.5153 968.5153 2000 -36330.329 -36330.329 -36676.205 -36676.205 334.51803 334.51803 162470.8 162470.8 -572.9674 -572.9674 Loop time of 38.1421 on 1 procs for 1000 steps with 8000 atoms Performance: 2.265 ns/day, 10.595 hours/ns, 26.218 timesteps/s, 209.742 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 | 37.823 | 37.823 | 37.823 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034369 | 0.034369 | 0.034369 | 0.0 | 0.09 Output | 8.8346e-05 | 8.8346e-05 | 8.8346e-05 | 0.0 | 0.00 Modify | 0.25843 | 0.25843 | 0.25843 | 0.0 | 0.68 Other | | 0.02655 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8591 ave 8591 max 8591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 289835 ave 289835 max 289835 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579670 ave 579670 max 579670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579670 Ave neighs/atom = 72.45875 Neighbor list builds = 0 Dangerous builds = 0 162328.413182658 LAMMPS calculation completed d