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 -49.3836 0) to (20.1596 49.3836 6.9835) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.83831 4.27967 4.65566 Created 601 atoms create_atoms CPU = 0.000370026 secs 601 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.83831 4.27967 4.65566 Created 601 atoms create_atoms CPU = 0.000243902 secs 601 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 = 7 33 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 0 atoms, new total = 1202 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 = 7 33 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) = 12.49 | 12.49 | 12.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5034.0681 0 -5034.0681 33179.853 61 0 -5135.9426 0 -5135.9426 9492.2716 Loop time of 1.23238 on 1 procs for 61 steps with 1202 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5034.06813202 -5135.93761619 -5135.94258947 Force two-norm initial, final = 168.704 0.225118 Force max component initial, final = 44.1528 0.0425578 Final line search alpha, max atom move = 1 0.0425578 Iterations, force evaluations = 61 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2227 | 1.2227 | 1.2227 | 0.0 | 99.21 Neigh | 0.00351 | 0.00351 | 0.00351 | 0.0 | 0.28 Comm | 0.0031595 | 0.0031595 | 0.0031595 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003031 | | | 0.25 Nlocal: 1202 ave 1202 max 1202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4881 ave 4881 max 4881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38925 ave 38925 max 38925 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77850 ave 77850 max 77850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77850 Ave neighs/atom = 64.7671 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.49 | 12.49 | 12.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -5135.9426 0 -5135.9426 9492.2716 13904.904 64 0 -5136.015 0 -5136.015 4884.6504 13941.689 Loop time of 0.0679841 on 1 procs for 3 steps with 1202 atoms 103.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5135.94258947 -5136.01438586 -5136.01497748 Force two-norm initial, final = 70.8256 0.232682 Force max component initial, final = 61.9288 0.0438521 Final line search alpha, max atom move = 0.00022817 1.00058e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067249 | 0.067249 | 0.067249 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005856 | | | 0.86 Nlocal: 1202 ave 1202 max 1202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38893 ave 38893 max 38893 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77786 ave 77786 max 77786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77786 Ave neighs/atom = 64.7138 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 = 7 33 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) = 11.37 | 11.37 | 11.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5136.015 0 -5136.015 4884.6504 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1202 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: 1202 ave 1202 max 1202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38882 ave 38882 max 38882 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77764 ave 77764 max 77764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77764 Ave neighs/atom = 64.6955 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) = 11.37 | 11.37 | 11.37 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 -5136.015 -5136.015 20.199294 98.76724 6.9882157 4884.6504 4884.6504 -1.4116949 14655.714 -0.35078903 2.2404616 843.28407 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1202 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: 1202 ave 1202 max 1202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38882 ave 38882 max 38882 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77764 ave 77764 max 77764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77764 Ave neighs/atom = 64.6955 Neighbor list builds = 0 Dangerous builds = 0 1202 -5136.01497747666 eV 2.24046155271265 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01