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 -38.022500 0.0000000) to (8.9611270 38.022500 5.1737091) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9740847 6.3364737 5.1737091 Created 151 atoms using lattice units in orthogonal box = (0.0000000 -38.022500 0.0000000) to (8.9611270 38.022500 5.1737091) create_atoms CPU = 0.001 seconds 151 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9740847 6.3364737 5.1737091 Created 151 atoms using lattice units in orthogonal box = (0.0000000 -38.022500 0.0000000) to (8.9611270 38.022500 5.1737091) create_atoms CPU = 0.001 seconds 151 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 = 3 21 2 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 15 atoms, new total = 287 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 = 3 21 2 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) = 5.215 | 5.215 | 5.215 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1141.2656 0 -1141.2656 581.75009 296 0 -1153.1576 0 -1153.1576 -41053.032 Loop time of 1.63233 on 1 procs for 296 steps with 287 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 = -1141.26561815419 -1153.15651541673 -1153.15763618766 Force two-norm initial, final = 6.7567870 0.10693990 Force max component initial, final = 1.6872790 0.013820448 Final line search alpha, max atom move = 1.0000000 0.013820448 Iterations, force evaluations = 296 583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6043 | 1.6043 | 1.6043 | 0.0 | 98.28 Neigh | 0.0062597 | 0.0062597 | 0.0062597 | 0.0 | 0.38 Comm | 0.013614 | 0.013614 | 0.013614 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008143 | | | 0.50 Nlocal: 287.000 ave 287 max 287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3068.00 ave 3068 max 3068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519.0 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 68.010453 Neighbor list builds = 6 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 : 296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.216 | 5.216 | 5.216 Mbytes Step Temp E_pair E_mol TotEng Press Volume 296 0 -1153.1576 0 -1153.1576 -41053.032 3525.6184 456 0 -1161.3729 0 -1161.3729 -17169.56 3446.0409 Loop time of 0.512381 on 1 procs for 160 steps with 287 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 = -1153.15763618765 -1161.37180689466 -1161.37291577987 Force two-norm initial, final = 202.32603 3.6189818 Force max component initial, final = 202.01127 2.4203668 Final line search alpha, max atom move = 0.0022405287 0.0054229012 Iterations, force evaluations = 160 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49192 | 0.49192 | 0.49192 | 0.0 | 96.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039354 | 0.0039354 | 0.0039354 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01652 | | | 3.22 Nlocal: 287.000 ave 287 max 287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3080.00 ave 3080 max 3080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19397.0 ave 19397 max 19397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19397 Ave neighs/atom = 67.585366 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 3 21 2 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) = 5.098 | 5.098 | 5.098 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1161.3729 0 -1161.3729 -17169.56 Loop time of 1.935e-06 on 1 procs for 0 steps with 287 atoms 206.7% 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 | | 1.935e-06 | | |100.00 Nlocal: 287.000 ave 287 max 287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3249.00 ave 3249 max 3249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20544.0 ave 20544 max 20544 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 = 20544 Ave neighs/atom = 71.581882 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) = 5.098 | 5.098 | 5.098 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 -1161.3729 -1161.3729 8.2775271 76.045001 5.474559 -17169.56 -17169.56 -1039.4632 -49288.699 -1180.5184 2.4143346 621.84562 Loop time of 2.022e-06 on 1 procs for 0 steps with 287 atoms 197.8% 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 | | 2.022e-06 | | |100.00 Nlocal: 287.000 ave 287 max 287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3249.00 ave 3249 max 3249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20544.0 ave 20544 max 20544 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41088.0 ave 41088 max 41088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41088 Ave neighs/atom = 143.16376 Neighbor list builds = 0 Dangerous builds = 0 287 -1161.37291577987 eV 2.41433463294792 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02