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 -47.979004 0.0000000) to (33.926279 47.979004 5.1737091) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3118659 6.1368494 5.1737091 Created 687 atoms using lattice units in orthogonal box = (0.0000000 -47.979004 0.0000000) to (33.926279 47.979004 5.1737091) create_atoms CPU = 0.002 seconds 687 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3118659 6.1368494 5.1737091 Created 695 atoms using lattice units in orthogonal box = (0.0000000 -47.979004 0.0000000) to (33.926279 47.979004 5.1737091) create_atoms CPU = 0.002 seconds 695 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 27 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 7 atoms, new total = 1375 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 27 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) = 5.456 | 5.456 | 5.456 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5434.246 0 -5434.246 13757.546 863 0 -5582.3827 0 -5582.3827 -64662.967 Loop time of 23.2818 on 1 procs for 863 steps with 1375 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 = -5434.24596165789 -5582.37752230335 -5582.38272824991 Force two-norm initial, final = 67.749041 0.27355154 Force max component initial, final = 9.6574035 0.11377070 Final line search alpha, max atom move = 0.96969184 0.11032252 Iterations, force evaluations = 863 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.977 | 22.977 | 22.977 | 0.0 | 98.69 Neigh | 0.083001 | 0.083001 | 0.083001 | 0.0 | 0.36 Comm | 0.11868 | 0.11868 | 0.11868 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1032 | | | 0.44 Nlocal: 1375.00 ave 1375 max 1375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7310.00 ave 7310 max 7310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92870.0 ave 92870 max 92870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92870 Ave neighs/atom = 67.541818 Neighbor list builds = 16 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 : 863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.460 | 5.460 | 5.460 Mbytes Step Temp E_pair E_mol TotEng Press Volume 863 0 -5582.3827 0 -5582.3827 -64662.967 16843.001 908 0 -5612.5356 0 -5612.5356 67.701458 16077.975 Loop time of 0.703928 on 1 procs for 45 steps with 1375 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 = -5582.38272824992 -5612.53462391445 -5612.53563234975 Force two-norm initial, final = 1313.2215 4.1486709 Force max component initial, final = 1144.2762 2.7306970 Final line search alpha, max atom move = 0.00036009739 0.00098331684 Iterations, force evaluations = 45 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68527 | 0.68527 | 0.68527 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027804 | 0.0027804 | 0.0027804 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01588 | | | 2.26 Nlocal: 1375.00 ave 1375 max 1375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7320.00 ave 7320 max 7320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92934.0 ave 92934 max 92934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92934 Ave neighs/atom = 67.588364 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 = 10 27 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) = 5.345 | 5.345 | 5.345 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5612.5356 0 -5612.5356 67.701458 Loop time of 1.852e-06 on 1 procs for 0 steps with 1375 atoms 216.0% 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 | | 1.852e-06 | | |100.00 Nlocal: 1375.00 ave 1375 max 1375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7555.00 ave 7555 max 7555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96330.0 ave 96330 max 96330 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 = 96330 Ave neighs/atom = 70.058182 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) = 5.345 | 5.345 | 5.345 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 -5612.5356 -5612.5356 33.733287 96.353721 4.9465704 67.701458 67.701458 270.56707 -90.244073 22.781374 2.2607866 4741.8983 Loop time of 2.247e-06 on 1 procs for 0 steps with 1375 atoms 222.5% 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 | | 2.247e-06 | | |100.00 Nlocal: 1375.00 ave 1375 max 1375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7555.00 ave 7555 max 7555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96330.0 ave 96330 max 96330 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192660.0 ave 192660 max 192660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192660 Ave neighs/atom = 140.11636 Neighbor list builds = 0 Dangerous builds = 0 1375 -5612.53563234975 eV 2.26078658076135 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:24