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_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6583648 3.6583648 3.6583648 Created orthogonal box = (0.0000000 -57.611986 0.0000000) to (35.279992 57.611986 8.9611270) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6903213 5.5753535 5.9740847 Created 1487 atoms using lattice units in orthogonal box = (0.0000000 -57.611986 0.0000000) to (35.279992 57.611986 8.9611270) create_atoms CPU = 0.003 seconds 1487 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6903213 5.5753535 5.9740847 Created 1493 atoms using lattice units in orthogonal box = (0.0000000 -57.611986 0.0000000) to (35.279992 57.611986 8.9611270) create_atoms CPU = 0.002 seconds 1493 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 32 3 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (3) pair eam/fs, perpetual, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Deleted 5 atoms, new total = 2975 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_699257350704_001#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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 32 3 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.262 | 7.262 | 7.262 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10765.008 0 -10765.008 81815.942 961 0 -12058.144 0 -12058.144 -68411.819 Loop time of 61.0162 on 1 procs for 961 steps with 2975 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 = -10765.0079152073 -12058.132593165 -12058.1442615641 Force two-norm initial, final = 1751.6077 0.30243703 Force max component initial, final = 305.82062 0.025986865 Final line search alpha, max atom move = 0.90960428 0.023637764 Iterations, force evaluations = 961 1885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.345 | 60.345 | 60.345 | 0.0 | 98.90 Neigh | 0.23332 | 0.23332 | 0.23332 | 0.0 | 0.38 Comm | 0.18484 | 0.18484 | 0.18484 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2532 | | | 0.41 Nlocal: 2975.00 ave 2975 max 2975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9479.00 ave 9479 max 9479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206727.0 ave 206727 max 206727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206727 Ave neighs/atom = 69.488067 Neighbor list builds = 19 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 : 961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.262 | 7.262 | 7.262 Mbytes Step Temp E_pair E_mol TotEng Press Volume 961 0 -12058.144 0 -12058.144 -68411.819 36427.885 1013 0 -12148.082 0 -12148.082 -16.186563 34964.232 Loop time of 1.77587 on 1 procs for 52 steps with 2975 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 = -12058.1442615643 -12148.0781278316 -12148.0818972309 Force two-norm initial, final = 3300.9218 8.1849607 Force max component initial, final = 2486.5044 3.8223491 Final line search alpha, max atom move = 0.00010833827 0.00041410670 Iterations, force evaluations = 52 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6947 | 1.6947 | 1.6947 | 0.0 | 95.43 Neigh | 0.046715 | 0.046715 | 0.046715 | 0.0 | 2.63 Comm | 0.0055123 | 0.0055123 | 0.0055123 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02899 | | | 1.63 Nlocal: 2975.00 ave 2975 max 2975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398.00 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211405.0 ave 211405 max 211405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211405 Ave neighs/atom = 71.060504 Neighbor list builds = 4 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 31 3 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (3) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (4) compute pair/local, occasional, copy from (1) 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) = 7.141 | 7.141 | 7.141 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12148.082 0 -12148.082 -16.186563 Loop time of 1.928e-06 on 1 procs for 0 steps with 2975 atoms 155.6% 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 | | 1.928e-06 | | |100.00 Nlocal: 2975.00 ave 2975 max 2975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397.00 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211410.0 ave 211410 max 211410 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211410 Ave neighs/atom = 71.062185 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) = 7.141 | 7.141 | 7.141 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 -12148.082 -12148.082 33.869978 111.23662 9.2802846 -16.186563 -16.186563 84.114964 48.716198 -181.39085 2.2479122 4867.1403 Loop time of 2.09e-06 on 1 procs for 0 steps with 2975 atoms 239.2% 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 | | 2.09e-06 | | |100.00 Nlocal: 2975.00 ave 2975 max 2975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397.00 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211410.0 ave 211410 max 211410 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422820.0 ave 422820 max 422820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422820 Ave neighs/atom = 142.12437 Neighbor list builds = 0 Dangerous builds = 0 2975 -12148.0818972309 eV 2.24791217036867 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:03