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 -62.5034 0) to (25.5154 62.5034 8.83881) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.12371 5.41665 5.89254 Created 1205 atoms create_atoms CPU = 0.000458956 secs 1205 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.12371 5.41665 5.89254 Created 1205 atoms create_atoms CPU = 0.000324011 secs 1205 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 = 9 42 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 34 atoms, new total = 2376 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 = 9 42 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) = 14.67 | 14.67 | 14.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10028.902 0 -10028.902 -1624.6524 453 0 -10134.016 0 -10134.016 -16741.034 Loop time of 27.8788 on 1 procs for 453 steps with 2376 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10028.9024324 -10134.0077849 -10134.0157653 Force two-norm initial, final = 32.9294 0.278769 Force max component initial, final = 5.98718 0.0724949 Final line search alpha, max atom move = 1 0.0724949 Iterations, force evaluations = 453 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.729 | 27.729 | 27.729 | 0.0 | 99.46 Neigh | 0.06479 | 0.06479 | 0.06479 | 0.0 | 0.23 Comm | 0.04067 | 0.04067 | 0.04067 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0439 | | | 0.16 Nlocal: 2376 ave 2376 max 2376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85475 ave 85475 max 85475 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 170950 ave 170950 max 170950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170950 Ave neighs/atom = 71.9487 Neighbor list builds = 10 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 : 453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.67 | 14.67 | 14.67 Mbytes Step Temp E_pair E_mol TotEng Press Volume 453 0 -10134.016 0 -10134.016 -16741.034 28192.321 479 0 -10145.978 0 -10145.978 8623.6044 27755.291 Loop time of 0.851646 on 1 procs for 26 steps with 2376 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10134.0157653 -10145.9778797 -10145.9780376 Force two-norm initial, final = 981.079 4.54011 Force max component initial, final = 978.756 3.41091 Final line search alpha, max atom move = 0.00638463 0.0217774 Iterations, force evaluations = 26 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84492 | 0.84492 | 0.84492 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005582 | | | 0.66 Nlocal: 2376 ave 2376 max 2376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6998 ave 6998 max 6998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85144 ave 85144 max 85144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 170288 ave 170288 max 170288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170288 Ave neighs/atom = 71.67 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 = 9 42 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) = 13.55 | 13.55 | 13.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10145.978 0 -10145.978 8623.6044 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2376 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 | | 9.537e-07 | | |100.00 Nlocal: 2376 ave 2376 max 2376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6904 ave 6904 max 6904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85712 ave 85712 max 85712 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171424 ave 171424 max 171424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171424 Ave neighs/atom = 72.1481 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) = 13.55 | 13.55 | 13.55 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 -10145.978 -10145.978 24.886642 125.00687 8.921659 8623.6044 8623.6044 192.04264 25513.154 165.61702 2.3254856 9764.6733 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2376 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: 2376 ave 2376 max 2376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6904 ave 6904 max 6904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85712 ave 85712 max 85712 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171424 ave 171424 max 171424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171424 Ave neighs/atom = 72.1481 Neighbor list builds = 0 Dangerous builds = 0 2376 -10145.9780376371 eV 2.32548558864205 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:28