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 = 2.851 2.851 2.851 Created orthogonal box = (0 -36.0655 0) to (9.01565 36.0655 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.60626 3.60626 2.851 Created 82 atoms create_atoms CPU = 0.000246048 secs 82 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.60626 3.60626 2.851 Created 82 atoms create_atoms CPU = 3.40939e-05 secs 82 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 = 4 25 1 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 4 atoms, new total = 160 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 = 4 25 1 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) = 10.22 | 10.22 | 10.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -677.58147 0 -677.58147 15239.416 12 0 -682.79315 0 -682.79315 9930.4254 Loop time of 0.0476341 on 1 procs for 12 steps with 160 atoms 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -677.581467358 -682.792559523 -682.793148055 Force two-norm initial, final = 19.9913 0.0729254 Force max component initial, final = 7.10857 0.0102992 Final line search alpha, max atom move = 1 0.0102992 Iterations, force evaluations = 12 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047034 | 0.047034 | 0.047034 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002093 | | | 0.44 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5220 ave 5220 max 5220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10440 ave 10440 max 10440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10440 Ave neighs/atom = 65.25 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 : 12 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12 0 -682.79315 0 -682.79315 9930.4254 1854.0267 14 0 -682.79425 0 -682.79425 10315.981 1853.6186 Loop time of 0.0102301 on 1 procs for 2 steps with 160 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -682.793148055 -682.794060743 -682.794248497 Force two-norm initial, final = 2.04779 0.0741842 Force max component initial, final = 1.92864 0.0108183 Final line search alpha, max atom move = 0.000803987 8.6978e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0099242 | 0.0099242 | 0.0099242 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002332 | | | 2.28 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5140 ave 5140 max 5140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10280 ave 10280 max 10280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10280 Ave neighs/atom = 64.25 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 = 4 25 1 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) = 9.095 | 9.095 | 9.095 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -682.79425 0 -682.79425 10315.981 Loop time of 1.90735e-06 on 1 procs for 0 steps with 160 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: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5140 ave 5140 max 5140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10280 ave 10280 max 10280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10280 Ave neighs/atom = 64.25 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) = 9.095 | 9.095 | 9.095 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 -682.79425 -682.79425 9.0075631 72.130932 2.8529326 10315.981 10315.981 -2.6632991 30958.445 -7.8377088 2.261492 82.729436 Loop time of 9.53674e-07 on 1 procs for 0 steps with 160 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: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5140 ave 5140 max 5140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10280 ave 10280 max 10280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10280 Ave neighs/atom = 64.25 Neighbor list builds = 0 Dangerous builds = 0 160 -682.794248496998 eV 2.26149200764764 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00