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 -36.956 0) to (21.3349 36.956 4.93808) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.57177 4.39919 4.93808 Created 339 atoms create_atoms CPU = 0.000300884 secs 339 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.57177 4.39919 4.93808 Created 339 atoms create_atoms CPU = 0.000164986 secs 339 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 = 8 25 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 7 atoms, new total = 671 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 = 8 25 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) = 11.31 | 11.31 | 11.31 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2830.0476 0 -2830.0476 17382.739 69 0 -2863.9706 0 -2863.9706 6300.7384 Loop time of 0.855427 on 1 procs for 69 steps with 671 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 = -2830.04755822 -2863.96803865 -2863.97064115 Force two-norm initial, final = 43.2749 0.161221 Force max component initial, final = 10.2752 0.062399 Final line search alpha, max atom move = 1 0.062399 Iterations, force evaluations = 69 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84902 | 0.84902 | 0.84902 | 0.0 | 99.25 Neigh | 0.0013919 | 0.0013919 | 0.0013919 | 0.0 | 0.16 Comm | 0.0028625 | 0.0028625 | 0.0028625 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002156 | | | 0.25 Nlocal: 671 ave 671 max 671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3407 ave 3407 max 3407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21915 ave 21915 max 21915 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43830 ave 43830 max 43830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43830 Ave neighs/atom = 65.3204 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.31 | 11.31 | 11.31 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -2863.9706 0 -2863.9706 6300.7384 7786.8973 73 0 -2864.0472 0 -2864.0472 801.0656 7811.6446 Loop time of 0.058501 on 1 procs for 4 steps with 671 atoms 102.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2863.97064115 -2864.04651017 -2864.04719719 Force two-norm initial, final = 52.1759 0.177031 Force max component initial, final = 49.7312 0.0692385 Final line search alpha, max atom move = 0.000220047 1.52357e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057827 | 0.057827 | 0.057827 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005264 | | | 0.90 Nlocal: 671 ave 671 max 671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21931 ave 21931 max 21931 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43862 ave 43862 max 43862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43862 Ave neighs/atom = 65.3681 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 = 8 25 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) = 10.18 | 10.18 | 10.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2864.0472 0 -2864.0472 801.0656 Loop time of 9.53674e-07 on 1 procs for 0 steps with 671 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: 671 ave 671 max 671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21910 ave 21910 max 21910 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43820 ave 43820 max 43820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43820 Ave neighs/atom = 65.3055 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) = 10.18 | 10.18 | 10.18 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 -2864.0472 -2864.0472 21.337666 73.91207 4.9531355 801.0656 801.0656 -0.3712112 2403.6935 -0.12547751 2.1988627 652.02286 Loop time of 9.53674e-07 on 1 procs for 0 steps with 671 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: 671 ave 671 max 671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21910 ave 21910 max 21910 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43820 ave 43820 max 43820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43820 Ave neighs/atom = 65.3055 Neighbor list builds = 0 Dangerous builds = 0 671 -2864.0471971899 eV 2.19886267433513 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00