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_AlU__SM_721930391003_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_721930391003_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 -13267.751 -13267.751 -13439.96 -13439.96 333.15 333.15 66430.07 66430.07 2768.919 2768.919 1000 -13074.369 -13074.369 -13248.182 -13248.182 336.25247 336.25247 68271.741 68271.741 -195.38183 -195.38183 Loop time of 36.599 on 1 procs for 1000 steps with 4000 atoms Performance: 2.361 ns/day, 10.166 hours/ns, 27.323 timesteps/s, 109.293 katom-step/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.414 | 36.414 | 36.414 | 0.0 | 99.49 Neigh | 0.01028 | 0.01028 | 0.01028 | 0.0 | 0.03 Comm | 0.024818 | 0.024818 | 0.024818 | 0.0 | 0.07 Output | 0.00020421 | 0.00020421 | 0.00020421 | 0.0 | 0.00 Modify | 0.12998 | 0.12998 | 0.12998 | 0.0 | 0.36 Other | | 0.01979 | | | 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: 160294 ave 160294 max 160294 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320588 ave 320588 max 320588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320588 Ave neighs/atom = 80.147 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 331.869075358286, Press = -16.1931786590201 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 -13074.369 -13074.369 -13248.182 -13248.182 336.25247 336.25247 68271.741 68271.741 -195.38183 -195.38183 2000 -13089.939 -13089.939 -13261.174 -13261.174 331.2663 331.2663 68157.663 68157.663 -239.28681 -239.28681 Loop time of 36.2999 on 1 procs for 1000 steps with 4000 atoms Performance: 2.380 ns/day, 10.083 hours/ns, 27.548 timesteps/s, 110.193 katom-step/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.124 | 36.124 | 36.124 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022403 | 0.022403 | 0.022403 | 0.0 | 0.06 Output | 6.8579e-05 | 6.8579e-05 | 6.8579e-05 | 0.0 | 0.00 Modify | 0.13741 | 0.13741 | 0.13741 | 0.0 | 0.38 Other | | 0.01608 | | | 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: 160232 ave 160232 max 160232 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320464 ave 320464 max 320464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320464 Ave neighs/atom = 80.116 Neighbor list builds = 0 Dangerous builds = 0 68200.0332445575 LAMMPS calculation completed