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 -46.7212 0) to (26.9724 46.7212 6.24291) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.77981 5.56162 6.24291 Created 676 atoms create_atoms CPU = 0.00048089 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.77981 5.56162 6.24291 Created 676 atoms create_atoms CPU = 0.000356913 secs 676 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 32 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 28 atoms, new total = 1324 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 32 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) = 13.19 | 13.19 | 13.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5575.6932 0 -5575.6932 -6216.6058 66 0 -5605.6031 0 -5605.6031 -19966.724 Loop time of 2.18117 on 1 procs for 66 steps with 1324 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 = -5575.69318858 -5605.59750025 -5605.60308274 Force two-norm initial, final = 18.0957 0.20267 Force max component initial, final = 3.94915 0.0206887 Final line search alpha, max atom move = 1 0.0206887 Iterations, force evaluations = 66 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1694 | 2.1694 | 2.1694 | 0.0 | 99.46 Neigh | 0.003654 | 0.003654 | 0.003654 | 0.0 | 0.17 Comm | 0.0038733 | 0.0038733 | 0.0038733 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004206 | | | 0.19 Nlocal: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4997 ave 4997 max 4997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50976 ave 50976 max 50976 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101952 ave 101952 max 101952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101952 Ave neighs/atom = 77.003 Neighbor list builds = 1 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.19 | 13.19 | 13.19 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -5605.6031 0 -5605.6031 -19966.724 15734.44 75 0 -5606.4032 0 -5606.4032 -6417.6582 15598.431 Loop time of 0.211549 on 1 procs for 9 steps with 1324 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5605.60308274 -5606.40305748 -5606.40319142 Force two-norm initial, final = 219.964 0.409965 Force max component initial, final = 194.296 0.0502315 Final line search alpha, max atom move = 0.000364371 1.83029e-05 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20973 | 0.20973 | 0.20973 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001484 | | | 0.70 Nlocal: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5072 ave 5072 max 5072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50772 ave 50772 max 50772 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101544 ave 101544 max 101544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101544 Ave neighs/atom = 76.6949 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 32 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) = 12.07 | 12.07 | 12.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5606.4032 0 -5606.4032 -6417.6582 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1324 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: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5133 ave 5133 max 5133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50848 ave 50848 max 50848 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101696 ave 101696 max 101696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101696 Ave neighs/atom = 76.8097 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) = 12.07 | 12.07 | 12.07 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 -5606.4032 -5606.4032 26.766874 93.442471 6.2364718 -6417.6582 -6417.6582 4.5386535 -19259.2 1.6870912 2.2593245 942.23248 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1324 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: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5133 ave 5133 max 5133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50848 ave 50848 max 50848 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101696 ave 101696 max 101696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101696 Ave neighs/atom = 76.8097 Neighbor list builds = 0 Dangerous builds = 0 1324 -5606.40319142253 eV 2.25932450179385 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02