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_AsadiZaeemNouranian_2015_Fe__SM_042630680993_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.60434 3.60434 3.60434 Created orthogonal box = (0 -42.6508 0) to (52.2319 42.6508 8.8288) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.96936 5.48321 5.88587 Created 1690 atoms create_atoms CPU = 0.000804901 secs 1690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.96936 5.48321 5.88587 Created 1690 atoms create_atoms CPU = 0.000632048 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 74 atoms, new total = 3306 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) = 16.9 | 16.9 | 16.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13938.416 0 -13938.416 -9404.0593 209 0 -14001.197 0 -14001.197 -23086.438 Loop time of 18.5374 on 1 procs for 209 steps with 3306 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 = -13938.4155965 -14001.1840771 -14001.1971201 Force two-norm initial, final = 9.80356 0.324074 Force max component initial, final = 1.04022 0.0365996 Final line search alpha, max atom move = 0.881941 0.0322787 Iterations, force evaluations = 209 401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.46 | 18.46 | 18.46 | 0.0 | 99.58 Neigh | 0.030394 | 0.030394 | 0.030394 | 0.0 | 0.16 Comm | 0.020706 | 0.020706 | 0.020706 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02636 | | | 0.14 Nlocal: 3306 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7688 ave 7688 max 7688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124300 ave 124300 max 124300 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248600 ave 248600 max 248600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248600 Ave neighs/atom = 75.1966 Neighbor list builds = 3 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 : 209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.9 | 16.9 | 16.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 209 0 -14001.197 0 -14001.197 -23086.438 39336.391 229 0 -14010.59 0 -14010.59 -1616.4646 38790.391 Loop time of 1.13493 on 1 procs for 20 steps with 3306 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14001.1971201 -14010.590391 -14010.5904117 Force two-norm initial, final = 1059.92 1.2574 Force max component initial, final = 1042.2 0.648714 Final line search alpha, max atom move = 0.00114348 0.000741792 Iterations, force evaluations = 20 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1177 | 1.1177 | 1.1177 | 0.0 | 98.48 Neigh | 0.010123 | 0.010123 | 0.010123 | 0.0 | 0.89 Comm | 0.0012524 | 0.0012524 | 0.0012524 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005888 | | | 0.52 Nlocal: 3306 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7607 ave 7607 max 7607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124594 ave 124594 max 124594 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249188 ave 249188 max 249188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249188 Ave neighs/atom = 75.3745 Neighbor list builds = 1 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) = 15.77 | 15.77 | 15.77 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14010.59 0 -14010.59 -1616.4646 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3306 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: 3306 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7594 ave 7594 max 7594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124454 ave 124454 max 124454 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248908 ave 248908 max 248908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248908 Ave neighs/atom = 75.2898 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) = 15.77 | 15.77 | 15.77 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 -14010.59 -14010.59 51.261378 85.301544 8.8710903 -1616.4646 -1616.4646 26.29626 -4896.1856 20.49555 2.374608 6676.7229 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3306 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: 3306 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7594 ave 7594 max 7594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124454 ave 124454 max 124454 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248908 ave 248908 max 248908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248908 Ave neighs/atom = 75.2898 Neighbor list builds = 0 Dangerous builds = 0 3306 -14010.5904117366 eV 2.37460795078541 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:19