LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task 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_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.5225141 3.5225141 3.5225141 Created orthogonal box = (0.0000000 -57.669564 0.0000000) to (40.776049 57.669564 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0859775 5.5944667 4.9815872 Created 1080 atoms using lattice units in orthogonal box = (0.0000000 -57.669564 0.0000000) to (40.776049 57.669564 4.9815872) create_atoms CPU = 0.003 seconds 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0859775 5.5944667 4.9815872 Created 1080 atoms using lattice units in orthogonal box = (0.0000000 -57.669564 0.0000000) to (40.776049 57.669564 4.9815872) create_atoms CPU = 0.002 seconds 1080 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 10 29 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 32 atoms, new total = 2128 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_906654900816_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 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 10 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 8.526 | 8.526 | 8.526 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9055.0785 0 -9055.0785 1926.3871 191 0 -9177.3032 0 -9177.3032 -15799.617 Loop time of 8.88118 on 1 procs for 191 steps with 2128 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9055.07848820102 -9177.29456034432 -9177.30319262731 Force two-norm initial, final = 28.915733 0.31969319 Force max component initial, final = 4.1013191 0.026159134 Final line search alpha, max atom move = 0.92553792 0.024211270 Iterations, force evaluations = 191 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7856 | 8.7856 | 8.7856 | 0.0 | 98.92 Neigh | 0.022015 | 0.022015 | 0.022015 | 0.0 | 0.25 Comm | 0.041046 | 0.041046 | 0.041046 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03255 | | | 0.37 Nlocal: 2128.00 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12574.0 ave 12574 max 12574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219926.0 ave 219926 max 219926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219926 Ave neighs/atom = 103.34868 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.528 | 8.528 | 8.528 Mbytes Step Temp E_pair E_mol TotEng Press Volume 191 0 -9177.3032 0 -9177.3032 -15799.617 23428.773 215 0 -9186.3374 0 -9186.3374 -8072.6033 23329.879 Loop time of 0.733447 on 1 procs for 24 steps with 2128 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9177.3031926273 -9186.32998201103 -9186.33742061664 Force two-norm initial, final = 725.76073 8.4836718 Force max component initial, final = 682.67733 6.5077258 Final line search alpha, max atom move = 0.00035498170 0.0023101236 Iterations, force evaluations = 24 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71783 | 0.71783 | 0.71783 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025719 | 0.0025719 | 0.0025719 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01304 | | | 1.78 Nlocal: 2128.00 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12547.0 ave 12547 max 12547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 220600.0 ave 220600 max 220600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220600 Ave neighs/atom = 103.66541 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 11 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional, copy from (1) attributes: half, newton on pair build: copy 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) = 8.165 | 8.165 | 8.165 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9186.3374 0 -9186.3374 -8072.6033 Loop time of 2.054e-06 on 1 procs for 0 steps with 2128 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.054e-06 | | |100.00 Nlocal: 2128.00 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12611.0 ave 12611 max 12611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218988.0 ave 218988 max 218988 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218988 Ave neighs/atom = 102.90789 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.165 | 8.165 | 8.165 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -9186.3374 -9186.3374 41.426316 115.33913 4.8826941 -8072.6033 -8072.6033 -369.02016 -23410.745 -438.04517 2.3347806 8610.7382 Loop time of 2.387e-06 on 1 procs for 0 steps with 2128 atoms 209.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.387e-06 | | |100.00 Nlocal: 2128.00 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12611.0 ave 12611 max 12611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218988.0 ave 218988 max 218988 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437976.0 ave 437976 max 437976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437976 Ave neighs/atom = 205.81579 Neighbor list builds = 0 Dangerous builds = 0 2128 -9186.33742061664 eV 2.33478055876903 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09