LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000 # For Simulator : LAMMPS 19 Sep 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8598780 2.8598780 2.8598780 Created orthogonal box = (0.0000000 -37.068255 0.0000000) to (21.401367 37.068255 4.9534539) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5860072 4.4128875 4.9534539 Created 336 atoms using lattice units in orthogonal box = (0.0000000 -37.068255 0.0000000) to (21.401367 37.068255 4.9534539) create_atoms CPU = 0.003 seconds 336 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5860072 4.4128875 4.9534539 Created 340 atoms using lattice units in orthogonal box = (0.0000000 -37.068255 0.0000000) to (21.401367 37.068255 4.9534539) create_atoms CPU = 0.002 seconds 340 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXFK9JDp/Fe_Byggmastar.tersoff.zbl with DATE: 2018-09-11 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 = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 8 28 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 672 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_958863895234_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 8 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.378 | 4.378 | 4.378 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2833.2619 0 -2833.2619 33412.485 51 0 -2905.892 0 -2905.892 8133.6772 Loop time of 9.2071 on 1 procs for 51 steps with 672 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2833.26187266747 -2905.88939341395 -2905.89202035033 Force two-norm initial, final = 139.26197 0.19227574 Force max component initial, final = 31.387594 0.029674319 Final line search alpha, max atom move = 1.0000000 0.029674319 Iterations, force evaluations = 51 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.191 | 9.191 | 9.191 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076863 | 0.0076863 | 0.0076863 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008391 | | | 0.09 Nlocal: 672.000 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3189.00 ave 3189 max 3189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39024.0 ave 39024 max 39024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39024 Ave neighs/atom = 58.071429 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.378 | 4.378 | 4.378 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -2905.892 0 -2905.892 8133.6772 7859.2622 56 0 -2906.0296 0 -2906.0296 -4.6592598 7895.2623 Loop time of 0.731037 on 1 procs for 5 steps with 672 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2905.89202035033 -2906.02926133734 -2906.02957091572 Force two-norm initial, final = 75.125450 0.32056183 Force max component initial, final = 61.652080 0.057700941 Final line search alpha, max atom move = 0.00029007067 1.6737351e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7283 | 0.7283 | 0.7283 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005942 | 0.0005942 | 0.0005942 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002143 | | | 0.29 Nlocal: 672.000 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3030.00 ave 3030 max 3030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38856.0 ave 38856 max 38856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38856 Ave neighs/atom = 57.821429 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 = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 8 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute pair/local, occasional, half/full from (1) attributes: half, newton on pair build: halffull/newton 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) = 4.008 | 4.008 | 4.008 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2906.0296 0 -2906.0296 -4.6592598 Loop time of 7.738e-06 on 1 procs for 0 steps with 672 atoms 180.9% 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 | | 7.738e-06 | | |100.00 Nlocal: 672.000 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3021.00 ave 3021 max 3021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38848.0 ave 38848 max 38848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38848 Ave neighs/atom = 57.809524 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) = 4.008 | 4.008 | 4.008 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 -2906.0296 -2906.0296 21.387746 74.421808 4.9602244 -4.6592598 -4.6592598 -9.9743741 -11.754246 7.7508408 2.3064832 430.10566 Loop time of 6.876e-06 on 1 procs for 0 steps with 672 atoms 276.3% 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 | | 6.876e-06 | | |100.00 Nlocal: 672.000 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3021.00 ave 3021 max 3021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19424.0 ave 19424 max 19424 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38848.0 ave 38848 max 38848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38848 Ave neighs/atom = 57.809524 Neighbor list builds = 0 Dangerous builds = 0 672 -2906.02957091572 eV 2.30648322183413 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10