LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Fe__SM_267016608755_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.60843 3.60843 3.60843 Created orthogonal box = (0 -72.3524 0) to (41.7706 72.3524 6.24998) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.61097 5.75911 6.24998 Created 1609 atoms create_atoms CPU = 0.000725985 secs 1609 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.61097 5.75911 6.24998 Created 1609 atoms create_atoms CPU = 0.000609875 secs 1609 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 49 3 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 30 atoms, new total = 3188 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 49 3 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 cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 17.7 | 17.7 | 17.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13478.637 0 -13478.637 -1754.4458 102 0 -13535.707 0 -13535.707 -11514.123 Loop time of 7.60981 on 1 procs for 102 steps with 3188 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 = -13478.6366293 -13535.6943845 -13535.7068257 Force two-norm initial, final = 32.2167 0.333917 Force max component initial, final = 6.18789 0.067555 Final line search alpha, max atom move = 0.919449 0.0621133 Iterations, force evaluations = 102 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5676 | 7.5676 | 7.5676 | 0.0 | 99.45 Neigh | 0.018724 | 0.018724 | 0.018724 | 0.0 | 0.25 Comm | 0.011276 | 0.011276 | 0.011276 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01219 | | | 0.16 Nlocal: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9896 ave 9896 max 9896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123140 ave 123140 max 123140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246280 ave 246280 max 246280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246280 Ave neighs/atom = 77.2522 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.71 | 17.71 | 17.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102 0 -13535.707 0 -13535.707 -11514.123 37777.413 107 0 -13536.363 0 -13536.363 -2876.8144 37580.37 Loop time of 0.323515 on 1 procs for 5 steps with 3188 atoms 102.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13535.7068257 -13536.3601648 -13536.3634921 Force two-norm initial, final = 330.873 0.406171 Force max component initial, final = 271.626 0.0768765 Final line search alpha, max atom move = 4.93549e-05 3.79423e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3213 | 0.3213 | 0.3213 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001776 | | | 0.55 Nlocal: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10015 ave 10015 max 10015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122954 ave 122954 max 122954 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245908 ave 245908 max 245908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245908 Ave neighs/atom = 77.1355 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 49 3 4 neighbor lists, perpetual/occasional/extra = 2 2 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 (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) 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) = 16.58 | 16.58 | 16.58 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13536.363 0 -13536.363 -2876.8144 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3188 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 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 | | 1.192e-06 | | |100.00 Nlocal: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10033 ave 10033 max 10033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123008 ave 123008 max 123008 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246016 ave 246016 max 246016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246016 Ave neighs/atom = 77.1694 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) = 16.58 | 16.58 | 16.58 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 -13536.363 -13536.363 41.608539 144.70477 6.2415971 -2876.8144 -2876.8144 -1.2033765 -8627.1099 -2.1299082 2.2547751 1466.7347 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3188 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 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 | | 2.146e-06 | | |100.00 Nlocal: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10033 ave 10033 max 10033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123008 ave 123008 max 123008 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246016 ave 246016 max 246016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246016 Ave neighs/atom = 77.1694 Neighbor list builds = 0 Dangerous builds = 0 3188 -13536.3634921015 eV 2.25477511025955 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08