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 -64.9553 0) to (45.9278 64.9553 5.10309) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.23711 6.01405 5.10309 Created 1298 atoms create_atoms CPU = 0.00101089 secs 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.23711 6.01405 5.10309 Created 1298 atoms create_atoms CPU = 0.000868797 secs 1298 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 = 16 44 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 14 atoms, new total = 2582 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 = 16 44 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) = 16.38 | 16.38 | 16.38 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10895.151 0 -10895.151 5566.7947 743 0 -11027.648 0 -11027.648 -4889.8764 Loop time of 54.0724 on 1 procs for 743 steps with 2582 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 = -10895.1505048 -11027.6369437 -11027.6477 Force two-norm initial, final = 55.3167 0.274186 Force max component initial, final = 10.5285 0.0742242 Final line search alpha, max atom move = 1 0.0742242 Iterations, force evaluations = 743 1473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.811 | 53.811 | 53.811 | 0.0 | 99.52 Neigh | 0.073257 | 0.073257 | 0.073257 | 0.0 | 0.14 Comm | 0.10435 | 0.10435 | 0.10435 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08353 | | | 0.15 Nlocal: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8967 ave 8967 max 8967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94315 ave 94315 max 94315 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 188630 ave 188630 max 188630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188630 Ave neighs/atom = 73.0558 Neighbor list builds = 11 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 : 743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.38 | 16.38 | 16.38 Mbytes Step Temp E_pair E_mol TotEng Press Volume 743 0 -11027.648 0 -11027.648 -4889.8764 30447.64 752 0 -11029.013 0 -11029.013 -13171.672 30590.765 Loop time of 0.44181 on 1 procs for 9 steps with 2582 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11027.6477 -11029.0119773 -11029.0134554 Force two-norm initial, final = 345.316 2.76765 Force max component initial, final = 344.911 2.21408 Final line search alpha, max atom move = 0.000131287 0.00029068 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43852 | 0.43852 | 0.43852 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002648 | | | 0.60 Nlocal: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8992 ave 8992 max 8992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93746 ave 93746 max 93746 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187492 ave 187492 max 187492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187492 Ave neighs/atom = 72.615 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 = 16 44 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) = 14.49 | 14.49 | 14.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11029.013 0 -11029.013 -13171.672 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2582 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: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90687 ave 90687 max 90687 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181374 ave 181374 max 181374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181374 Ave neighs/atom = 70.2455 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) = 14.49 | 14.49 | 14.49 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 -11029.013 -11029.013 46.30256 129.91066 5.0855804 -13171.672 -13171.672 -83.271209 -39316.18 -115.56361 2.3838327 14394.678 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2582 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: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8985 ave 8985 max 8985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90687 ave 90687 max 90687 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181374 ave 181374 max 181374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181374 Ave neighs/atom = 70.2455 Neighbor list builds = 0 Dangerous builds = 0 2582 -11029.0134553522 eV 2.38383273048032 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:54