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 -50.3616 0) to (29.0746 50.3616 4.93808) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.47302 4.51937 4.93808 Created 625 atoms create_atoms CPU = 0.000453949 secs 625 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.47302 4.51937 4.93808 Created 626 atoms create_atoms CPU = 0.000309944 secs 626 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 = 10 34 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 5 atoms, new total = 1246 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 = 10 34 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) = 12.39 | 12.39 | 12.39 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5252.3351 0 -5252.3351 21434.463 31 0 -5325.3496 0 -5325.3496 3120.6756 Loop time of 0.683817 on 1 procs for 31 steps with 1246 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 = -5252.33505242 -5325.34437873 -5325.34955853 Force two-norm initial, final = 124.166 0.215735 Force max component initial, final = 27.8156 0.0239043 Final line search alpha, max atom move = 1 0.0239043 Iterations, force evaluations = 31 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67987 | 0.67987 | 0.67987 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002413 | 0.002413 | 0.002413 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001531 | | | 0.22 Nlocal: 1246 ave 1246 max 1246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5280 ave 5280 max 5280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40300 ave 40300 max 40300 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80600 ave 80600 max 80600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80600 Ave neighs/atom = 64.687 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.39 | 12.39 | 12.39 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -5325.3496 0 -5325.3496 3120.6756 14461.084 33 0 -5325.3939 0 -5325.3939 -424.97729 14490.779 Loop time of 0.0398641 on 1 procs for 2 steps with 1246 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5325.34955853 -5325.38942011 -5325.39388294 Force two-norm initial, final = 56.2201 4.06889 Force max component initial, final = 51.0232 4.03415 Final line search alpha, max atom move = 5.94165e-05 0.000239695 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039439 | 0.039439 | 0.039439 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003181 | | | 0.80 Nlocal: 1246 ave 1246 max 1246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5305 ave 5305 max 5305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40354 ave 40354 max 40354 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80708 ave 80708 max 80708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80708 Ave neighs/atom = 64.7737 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 = 10 34 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) = 11.27 | 11.27 | 11.27 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5325.3939 0 -5325.3939 -424.97729 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1246 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: 1246 ave 1246 max 1246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5305 ave 5305 max 5305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40326 ave 40326 max 40326 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80652 ave 80652 max 80652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80652 Ave neighs/atom = 64.7287 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) = 11.27 | 11.27 | 11.27 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 -5325.3939 -5325.3939 29.090011 100.7231 4.9455971 -424.97729 -424.97729 -446.27282 -882.35541 53.696366 2.3122287 743.65702 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1246 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: 1246 ave 1246 max 1246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5305 ave 5305 max 5305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40326 ave 40326 max 40326 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80652 ave 80652 max 80652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80652 Ave neighs/atom = 64.7287 Neighbor list builds = 0 Dangerous builds = 0 1246 -5325.39388293949 eV 2.31222873647775 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00