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_PascuetFernandez_2015_Al__SM_811588957187_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 4.0499989 4.0499989 4.0499989 Created orthogonal box = (0 0 0) to (40.499989 40.499989 40.499989) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.499989 40.499989 40.499989) create_atoms CPU = 0.001 seconds Initial system volume: 66430.070226323 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_811588957187_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 = 12 12 12 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) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13278.089 -13278.089 -13439.96 -13439.96 313.15 313.15 66430.07 66430.07 2602.6925 2602.6925 1000 -13097.63 -13097.63 -13260.677 -13260.677 315.42388 315.42388 68038.927 68038.927 826.69142 826.69142 Loop time of 38.7251 on 1 procs for 1000 steps with 4000 atoms Performance: 2.231 ns/day, 10.757 hours/ns, 25.823 timesteps/s, 103.292 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.523 | 38.523 | 38.523 | 0.0 | 99.48 Neigh | 0.011702 | 0.011702 | 0.011702 | 0.0 | 0.03 Comm | 0.0259 | 0.0259 | 0.0259 | 0.0 | 0.07 Output | 0.00014337 | 0.00014337 | 0.00014337 | 0.0 | 0.00 Modify | 0.14583 | 0.14583 | 0.14583 | 0.0 | 0.38 Other | | 0.01806 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160289 ave 160289 max 160289 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320578 ave 320578 max 320578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320578 Ave neighs/atom = 80.1445 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 311.813056303999, Press = -14.3864413638529 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13097.63 -13097.63 -13260.677 -13260.677 315.42388 315.42388 68038.927 68038.927 826.69142 826.69142 2000 -13111.345 -13111.345 -13270.579 -13270.579 308.04824 308.04824 68084.378 68084.378 -537.95694 -537.95694 Loop time of 42.2915 on 1 procs for 1000 steps with 4000 atoms Performance: 2.043 ns/day, 11.748 hours/ns, 23.645 timesteps/s, 94.582 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 | 42.08 | 42.08 | 42.08 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027833 | 0.027833 | 0.027833 | 0.0 | 0.07 Output | 8.4459e-05 | 8.4459e-05 | 8.4459e-05 | 0.0 | 0.00 Modify | 0.16438 | 0.16438 | 0.16438 | 0.0 | 0.39 Other | | 0.01886 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160448 ave 160448 max 160448 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320896 ave 320896 max 320896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320896 Ave neighs/atom = 80.224 Neighbor list builds = 0 Dangerous builds = 0 68077.5884757322 LAMMPS calculation completed