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 -40.7821 0) to (3.60434 40.7821 5.09731) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.60434 5.09731 5.09731 Created 66 atoms create_atoms CPU = 0.000164986 secs 66 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.60434 5.09731 5.09731 Created 66 atoms create_atoms CPU = 3.48091e-05 secs 66 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 = 2 28 2 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 8 atoms, new total = 124 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 = 2 28 2 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) = 10.41 | 10.41 | 10.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -520.0117 0 -520.0117 -18940.507 37 0 -525.46976 0 -525.46976 -47350.987 Loop time of 0.100599 on 1 procs for 37 steps with 124 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -520.011702641 -525.469560899 -525.46976443 Force two-norm initial, final = 3.53495 0.0333608 Force max component initial, final = 1.10739 0.0049317 Final line search alpha, max atom move = 1 0.0049317 Iterations, force evaluations = 37 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099373 | 0.099373 | 0.099373 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004001 | | | 0.40 Nlocal: 124 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2067 ave 2067 max 2067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4700 ave 4700 max 4700 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9400 ave 9400 max 9400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9400 Ave neighs/atom = 75.8065 Neighbor list builds = 0 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.41 | 10.41 | 10.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -525.46976 0 -525.46976 -47350.987 1498.535 228 0 -527.75995 0 -527.75995 39947.782 1407.2705 Loop time of 0.411418 on 1 procs for 191 steps with 124 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 = -525.46976443 -527.759437382 -527.75995159 Force two-norm initial, final = 49.1844 0.341244 Force max component initial, final = 43.5364 0.2488 Final line search alpha, max atom move = 0.0023749 0.000590874 Iterations, force evaluations = 191 191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4018 | 0.4018 | 0.4018 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021822 | 0.0021822 | 0.0021822 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007434 | | | 1.81 Nlocal: 124 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1892 ave 1892 max 1892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9672 ave 9672 max 9672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9672 Ave neighs/atom = 78 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 = 1 28 2 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) = 9.298 | 9.298 | 9.298 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -527.75995 0 -527.75995 39947.782 Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 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: 124 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2036 ave 2036 max 2036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3968 ave 3968 max 3968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7936 ave 7936 max 7936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7936 Ave neighs/atom = 64 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) = 9.298 | 9.298 | 9.298 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 -527.75995 -527.75995 2.9420159 81.564192 5.8645276 39947.782 39947.782 -215.09282 119732.55 325.89272 2.4562163 0.00044691398 Loop time of 9.53674e-07 on 1 procs for 0 steps with 124 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: 124 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2036 ave 2036 max 2036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3968 ave 3968 max 3968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7936 ave 7936 max 7936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7936 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 124 -527.759951589785 eV 2.45621626860471 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00