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 -42.6991 0) to (52.2911 42.6991 8.83881) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.97613 5.48942 5.89254 Created 1690 atoms create_atoms CPU = 0.000633955 secs 1690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.97613 5.48942 5.89254 Created 1690 atoms create_atoms CPU = 0.000460148 secs 1690 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 = 18 29 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 75 atoms, new total = 3305 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 = 18 29 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) = 16.8 | 16.8 | 16.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13952.54 0 -13952.54 -8724.679 249 0 -14026.075 0 -14026.075 -23351.084 Loop time of 20.7124 on 1 procs for 249 steps with 3305 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 = -13952.5398927 -14026.061388 -14026.0751948 Force two-norm initial, final = 13.2576 0.325147 Force max component initial, final = 2.41746 0.03982 Final line search alpha, max atom move = 1 0.03982 Iterations, force evaluations = 249 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.62 | 20.62 | 20.62 | 0.0 | 99.55 Neigh | 0.035868 | 0.035868 | 0.035868 | 0.0 | 0.17 Comm | 0.024691 | 0.024691 | 0.024691 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03173 | | | 0.15 Nlocal: 3305 ave 3305 max 3305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7683 ave 7683 max 7683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124343 ave 124343 max 124343 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248686 ave 248686 max 248686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248686 Ave neighs/atom = 75.2454 Neighbor list builds = 4 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 : 249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.81 | 16.81 | 16.81 Mbytes Step Temp E_pair E_mol TotEng Press Volume 249 0 -14026.075 0 -14026.075 -23351.084 39470.306 267 0 -14034.338 0 -14034.338 -2490.3528 38959.387 Loop time of 1.00168 on 1 procs for 18 steps with 3305 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 = -14026.0751948 -14034.3268313 -14034.3377936 Force two-norm initial, final = 1007.03 1.04188 Force max component initial, final = 984.811 0.131073 Final line search alpha, max atom move = 4.89756e-05 6.41937e-06 Iterations, force evaluations = 18 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99514 | 0.99514 | 0.99514 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005566 | | | 0.56 Nlocal: 3305 ave 3305 max 3305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7686 ave 7686 max 7686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124370 ave 124370 max 124370 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248740 ave 248740 max 248740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248740 Ave neighs/atom = 75.2617 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 = 18 29 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) = 15.69 | 15.69 | 15.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14034.338 0 -14034.338 -2490.3528 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3305 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: 3305 ave 3305 max 3305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7678 ave 7678 max 7678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125012 ave 125012 max 125012 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 250024 ave 250024 max 250024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250024 Ave neighs/atom = 75.6502 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) = 15.69 | 15.69 | 15.69 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 -14034.338 -14034.338 51.378292 85.398233 8.879399 -2490.3528 -2490.3528 5.2961774 -7478.3059 1.9514949 2.3496039 6293.1259 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3305 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 | | 1.907e-06 | | |100.00 Nlocal: 3305 ave 3305 max 3305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7678 ave 7678 max 7678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125012 ave 125012 max 125012 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 250024 ave 250024 max 250024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250024 Ave neighs/atom = 75.6502 Neighbor list builds = 0 Dangerous builds = 0 3305 -14034.3377935604 eV 2.34960386688185 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21